Entering Gaussian System, Link 0=g16 Input=Isavuconazole_GALJUC_2113413_APF_opt_tetrahydrofuran.com Output=Isavuconazole_GALJUC_2113413_APF_opt_tetrahydrofuran.log Initial command: /opt/g16/l1.exe "/tmp/Gau-53451.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= 53453. 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. 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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 6-Jan-2024 ****************************************** %mem=3000mb %nproc=4 Will use up to 4 processors via shared memory. ---------------------------------------------------------------------- # apf/6-31g(d,p) nosymm opt=vtight freq int=ultrafine scrf(cpcm, solve nt=tetrahydrofuran) ---------------------------------------------------------------------- 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=20,74=-43,75=-5/1,2,3; 4//1; 5/5=2,38=5,53=20/2; 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=20,74=-43,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5,53=20/2; 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 -2.95965 7.96948 6.67737 F -2.04413 10.78924 2.78917 F 2.35024 9.42348 -0.07997 O 1.08785 8.44103 4.42948 N 1.11741 11.18398 5.11071 N 2.07151 10.90407 6.02363 N 2.76451 12.54692 4.6268 N -0.47803 7.38176 6.48776 N 3.75422 4.21568 11.99903 C 3.03324 11.74652 5.6903 C 1.5511 12.16025 4.2869 C -0.11622 10.43758 5.09387 C -0.05796 9.19763 4.15768 C -1.34483 8.32743 4.36299 C -1.34004 7.09809 3.44506 C -1.46086 7.88507 5.79564 C -2.17893 7.28137 8.04204 C -0.85686 7.03939 7.7678 C 2.97668 4.70011 11.28344 C 0.12938 6.45103 8.68481 C -0.10021 6.40002 10.06696 C 0.82711 5.82598 10.92086 C 2.01691 5.29356 10.40476 C 2.26126 5.34963 9.02639 C 1.32529 5.92306 8.17986 C 0.04504 9.65652 2.70722 C 1.16455 9.32356 1.94347 C 1.26482 9.75939 0.63043 C 0.28087 10.52981 0.0289 C -0.84029 10.87065 0.77878 C -0.93756 10.43314 2.08963 H 3.96258 11.7889 6.24163 H 0.95554 12.55155 3.4736 H 0.96974 8.05624 5.31655 H -2.21369 8.94857 4.12519 H -2.72907 7.07155 8.94782 H -1.00415 6.83212 10.48477 H 0.64412 5.79369 11.98967 H 3.18365 4.94066 8.62777 H 1.51011 5.9618 7.11218 H 1.95332 8.72954 2.38777 H 0.39597 10.8527 -0.99965 H -1.64184 11.47043 0.36159 H -0.93334 11.0981 4.79606 H -0.28631 10.11222 6.12213 H -0.44355 6.50103 3.6252 H -2.22004 6.47621 3.6304 H -1.3488 7.40229 2.39551 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,16) 1.741 estimate D2E/DX2 ! ! R2 R(1,17) 1.7162 estimate D2E/DX2 ! ! R3 R(2,31) 1.3567 estimate D2E/DX2 ! ! R4 R(3,28) 1.34 estimate D2E/DX2 ! ! R5 R(4,13) 1.3997 estimate D2E/DX2 ! ! R6 R(4,34) 0.9741 estimate D2E/DX2 ! ! R7 R(5,6) 1.3498 estimate D2E/DX2 ! ! R8 R(5,11) 1.349 estimate D2E/DX2 ! ! R9 R(5,12) 1.442 estimate D2E/DX2 ! ! R10 R(6,10) 1.3213 estimate D2E/DX2 ! ! R11 R(7,10) 1.3579 estimate D2E/DX2 ! ! R12 R(7,11) 1.3181 estimate D2E/DX2 ! ! R13 R(8,16) 1.3032 estimate D2E/DX2 ! ! R14 R(8,18) 1.3781 estimate D2E/DX2 ! ! R15 R(9,19) 1.1625 estimate D2E/DX2 ! ! R16 R(10,32) 1.0814 estimate D2E/DX2 ! ! R17 R(11,33) 1.0813 estimate D2E/DX2 ! ! R18 R(12,13) 1.5548 estimate D2E/DX2 ! ! R19 R(12,44) 1.0921 estimate D2E/DX2 ! ! R20 R(12,45) 1.0918 estimate D2E/DX2 ! ! R21 R(13,14) 1.567 estimate D2E/DX2 ! ! R22 R(13,26) 1.5248 estimate D2E/DX2 ! ! R23 R(14,15) 1.5342 estimate D2E/DX2 ! ! R24 R(14,16) 1.5039 estimate D2E/DX2 ! ! R25 R(14,35) 1.0942 estimate D2E/DX2 ! ! R26 R(15,46) 1.0921 estimate D2E/DX2 ! ! R27 R(15,47) 1.0934 estimate D2E/DX2 ! ! R28 R(15,48) 1.0928 estimate D2E/DX2 ! ! R29 R(17,18) 1.3717 estimate D2E/DX2 ! ! R30 R(17,36) 1.0803 estimate D2E/DX2 ! ! R31 R(18,20) 1.4696 estimate D2E/DX2 ! ! R32 R(19,23) 1.4302 estimate D2E/DX2 ! ! R33 R(20,21) 1.402 estimate D2E/DX2 ! ! R34 R(20,25) 1.4014 estimate D2E/DX2 ! ! R35 R(21,22) 1.3851 estimate D2E/DX2 ! ! R36 R(21,37) 1.0855 estimate D2E/DX2 ! ! R37 R(22,23) 1.402 estimate D2E/DX2 ! ! R38 R(22,38) 1.0848 estimate D2E/DX2 ! ! R39 R(23,24) 1.401 estimate D2E/DX2 ! ! R40 R(24,25) 1.3862 estimate D2E/DX2 ! ! R41 R(24,39) 1.0849 estimate D2E/DX2 ! ! R42 R(25,40) 1.0843 estimate D2E/DX2 ! ! R43 R(26,27) 1.3955 estimate D2E/DX2 ! ! R44 R(26,31) 1.3964 estimate D2E/DX2 ! ! R45 R(27,28) 1.3871 estimate D2E/DX2 ! ! R46 R(27,41) 1.0828 estimate D2E/DX2 ! ! R47 R(28,29) 1.3869 estimate D2E/DX2 ! ! R48 R(29,30) 1.3912 estimate D2E/DX2 ! ! R49 R(29,42) 1.0842 estimate D2E/DX2 ! ! R50 R(30,31) 1.3854 estimate D2E/DX2 ! ! R51 R(30,43) 1.0846 estimate D2E/DX2 ! ! A1 A(16,1,17) 89.5217 estimate D2E/DX2 ! ! A2 A(13,4,34) 106.9236 estimate D2E/DX2 ! ! A3 A(6,5,11) 109.6234 estimate D2E/DX2 ! ! A4 A(6,5,12) 120.3485 estimate D2E/DX2 ! ! A5 A(11,5,12) 129.98 estimate D2E/DX2 ! ! A6 A(5,6,10) 102.2191 estimate D2E/DX2 ! ! A7 A(10,7,11) 102.1941 estimate D2E/DX2 ! ! A8 A(16,8,18) 112.4532 estimate D2E/DX2 ! ! A9 A(6,10,7) 115.4273 estimate D2E/DX2 ! ! A10 A(6,10,32) 121.4603 estimate D2E/DX2 ! ! A11 A(7,10,32) 123.1108 estimate D2E/DX2 ! ! A12 A(5,11,7) 110.535 estimate D2E/DX2 ! ! A13 A(5,11,33) 122.9648 estimate D2E/DX2 ! ! A14 A(7,11,33) 126.4992 estimate D2E/DX2 ! ! A15 A(5,12,13) 112.8169 estimate D2E/DX2 ! ! A16 A(5,12,44) 109.2824 estimate D2E/DX2 ! ! A17 A(5,12,45) 106.0535 estimate D2E/DX2 ! ! A18 A(13,12,44) 110.2539 estimate D2E/DX2 ! ! A19 A(13,12,45) 109.5887 estimate D2E/DX2 ! ! A20 A(44,12,45) 108.6928 estimate D2E/DX2 ! ! A21 A(4,13,12) 110.1715 estimate D2E/DX2 ! ! A22 A(4,13,14) 110.2823 estimate D2E/DX2 ! ! A23 A(4,13,26) 106.9834 estimate D2E/DX2 ! ! A24 A(12,13,14) 109.464 estimate D2E/DX2 ! ! A25 A(12,13,26) 109.5913 estimate D2E/DX2 ! ! A26 A(14,13,26) 110.3187 estimate D2E/DX2 ! ! A27 A(13,14,15) 111.347 estimate D2E/DX2 ! ! A28 A(13,14,16) 110.5816 estimate D2E/DX2 ! ! A29 A(13,14,35) 107.9623 estimate D2E/DX2 ! ! A30 A(15,14,16) 109.5428 estimate D2E/DX2 ! ! A31 A(15,14,35) 109.1046 estimate D2E/DX2 ! ! A32 A(16,14,35) 108.2252 estimate D2E/DX2 ! ! A33 A(14,15,46) 109.9949 estimate D2E/DX2 ! ! A34 A(14,15,47) 110.598 estimate D2E/DX2 ! ! A35 A(14,15,48) 110.5828 estimate D2E/DX2 ! ! A36 A(46,15,47) 108.7706 estimate D2E/DX2 ! ! A37 A(46,15,48) 108.4935 estimate D2E/DX2 ! ! A38 A(47,15,48) 108.3415 estimate D2E/DX2 ! ! A39 A(1,16,8) 113.5163 estimate D2E/DX2 ! ! A40 A(1,16,14) 122.3195 estimate D2E/DX2 ! ! A41 A(8,16,14) 124.1498 estimate D2E/DX2 ! ! A42 A(1,17,18) 110.4994 estimate D2E/DX2 ! ! A43 A(1,17,36) 120.8575 estimate D2E/DX2 ! ! A44 A(18,17,36) 128.621 estimate D2E/DX2 ! ! A45 A(8,18,17) 114.0047 estimate D2E/DX2 ! ! A46 A(8,18,20) 119.6403 estimate D2E/DX2 ! ! A47 A(17,18,20) 126.3469 estimate D2E/DX2 ! ! A48 A(18,20,21) 121.3192 estimate D2E/DX2 ! ! A49 A(18,20,25) 119.913 estimate D2E/DX2 ! ! A50 A(21,20,25) 118.7674 estimate D2E/DX2 ! ! A51 A(20,21,22) 120.876 estimate D2E/DX2 ! ! A52 A(20,21,37) 120.0871 estimate D2E/DX2 ! ! A53 A(22,21,37) 119.0243 estimate D2E/DX2 ! ! A54 A(21,22,23) 119.9087 estimate D2E/DX2 ! ! A55 A(21,22,38) 120.4492 estimate D2E/DX2 ! ! A56 A(23,22,38) 119.6393 estimate D2E/DX2 ! ! A57 A(19,23,22) 120.0628 estimate D2E/DX2 ! ! A58 A(19,23,24) 120.2667 estimate D2E/DX2 ! ! A59 A(22,23,24) 119.6703 estimate D2E/DX2 ! ! A60 A(23,24,25) 119.9752 estimate D2E/DX2 ! ! A61 A(23,24,39) 119.6506 estimate D2E/DX2 ! ! A62 A(25,24,39) 120.374 estimate D2E/DX2 ! ! A63 A(20,25,24) 120.7983 estimate D2E/DX2 ! ! A64 A(20,25,40) 119.1319 estimate D2E/DX2 ! ! A65 A(24,25,40) 120.0686 estimate D2E/DX2 ! ! A66 A(13,26,27) 120.1979 estimate D2E/DX2 ! ! A67 A(13,26,31) 122.7202 estimate D2E/DX2 ! ! A68 A(27,26,31) 117.0728 estimate D2E/DX2 ! ! A69 A(26,27,28) 120.0717 estimate D2E/DX2 ! ! A70 A(26,27,41) 119.3869 estimate D2E/DX2 ! ! A71 A(28,27,41) 120.5401 estimate D2E/DX2 ! ! A72 A(3,28,27) 118.7914 estimate D2E/DX2 ! ! A73 A(3,28,29) 118.9451 estimate D2E/DX2 ! ! A74 A(27,28,29) 122.2635 estimate D2E/DX2 ! ! A75 A(28,29,30) 118.297 estimate D2E/DX2 ! ! A76 A(28,29,42) 120.105 estimate D2E/DX2 ! ! A77 A(30,29,42) 121.598 estimate D2E/DX2 ! ! A78 A(29,30,31) 119.2904 estimate D2E/DX2 ! ! A79 A(29,30,43) 121.5833 estimate D2E/DX2 ! ! A80 A(31,30,43) 119.1262 estimate D2E/DX2 ! ! A81 A(2,31,26) 119.4622 estimate D2E/DX2 ! ! A82 A(2,31,30) 117.5331 estimate D2E/DX2 ! ! A83 A(26,31,30) 123.0045 estimate D2E/DX2 ! ! A84 L(9,19,23,38,-1) 179.8918 estimate D2E/DX2 ! ! A85 L(9,19,23,38,-2) 180.1736 estimate D2E/DX2 ! ! D1 D(17,1,16,8) -0.029 estimate D2E/DX2 ! ! D2 D(17,1,16,14) 178.6413 estimate D2E/DX2 ! ! D3 D(16,1,17,18) 0.4206 estimate D2E/DX2 ! ! D4 D(16,1,17,36) -178.0086 estimate D2E/DX2 ! ! D5 D(34,4,13,12) 67.8741 estimate D2E/DX2 ! ! D6 D(34,4,13,14) -53.0709 estimate D2E/DX2 ! ! D7 D(34,4,13,26) -173.0672 estimate D2E/DX2 ! ! D8 D(11,5,6,10) 0.2428 estimate D2E/DX2 ! ! D9 D(12,5,6,10) 177.963 estimate D2E/DX2 ! ! D10 D(6,5,11,7) -0.3579 estimate D2E/DX2 ! ! D11 D(6,5,11,33) 179.9876 estimate D2E/DX2 ! ! D12 D(12,5,11,7) -177.7902 estimate D2E/DX2 ! ! D13 D(12,5,11,33) 2.5553 estimate D2E/DX2 ! ! D14 D(6,5,12,13) -91.4008 estimate D2E/DX2 ! ! D15 D(6,5,12,44) 145.5694 estimate D2E/DX2 ! ! D16 D(6,5,12,45) 28.5693 estimate D2E/DX2 ! ! D17 D(11,5,12,13) 85.7965 estimate D2E/DX2 ! ! D18 D(11,5,12,44) -37.2334 estimate D2E/DX2 ! ! D19 D(11,5,12,45) -154.2334 estimate D2E/DX2 ! ! D20 D(5,6,10,7) -0.0596 estimate D2E/DX2 ! ! D21 D(5,6,10,32) 179.4933 estimate D2E/DX2 ! ! D22 D(11,7,10,6) -0.1455 estimate D2E/DX2 ! ! D23 D(11,7,10,32) -179.6901 estimate D2E/DX2 ! ! D24 D(10,7,11,5) 0.2946 estimate D2E/DX2 ! ! D25 D(10,7,11,33) 179.934 estimate D2E/DX2 ! ! D26 D(18,8,16,1) -0.3744 estimate D2E/DX2 ! ! D27 D(18,8,16,14) -179.0166 estimate D2E/DX2 ! ! D28 D(16,8,18,17) 0.7175 estimate D2E/DX2 ! ! D29 D(16,8,18,20) 179.7469 estimate D2E/DX2 ! ! D30 D(5,12,13,4) 49.9676 estimate D2E/DX2 ! ! D31 D(5,12,13,14) 171.4013 estimate D2E/DX2 ! ! D32 D(5,12,13,26) -67.4873 estimate D2E/DX2 ! ! D33 D(44,12,13,4) 172.4548 estimate D2E/DX2 ! ! D34 D(44,12,13,14) -66.1115 estimate D2E/DX2 ! ! D35 D(44,12,13,26) 54.9999 estimate D2E/DX2 ! ! D36 D(45,12,13,4) -67.9469 estimate D2E/DX2 ! ! D37 D(45,12,13,14) 53.4867 estimate D2E/DX2 ! ! D38 D(45,12,13,26) 174.5981 estimate D2E/DX2 ! ! D39 D(4,13,14,15) -59.3273 estimate D2E/DX2 ! ! D40 D(4,13,14,16) 62.7049 estimate D2E/DX2 ! ! D41 D(4,13,14,35) -179.0704 estimate D2E/DX2 ! ! D42 D(12,13,14,15) 179.3059 estimate D2E/DX2 ! ! D43 D(12,13,14,16) -58.6619 estimate D2E/DX2 ! ! D44 D(12,13,14,35) 59.5628 estimate D2E/DX2 ! ! D45 D(26,13,14,15) 58.636 estimate D2E/DX2 ! ! D46 D(26,13,14,16) -179.3318 estimate D2E/DX2 ! ! D47 D(26,13,14,35) -61.1071 estimate D2E/DX2 ! ! D48 D(4,13,26,27) -1.5163 estimate D2E/DX2 ! ! D49 D(4,13,26,31) 179.6136 estimate D2E/DX2 ! ! D50 D(12,13,26,27) 117.9171 estimate D2E/DX2 ! ! D51 D(12,13,26,31) -60.953 estimate D2E/DX2 ! ! D52 D(14,13,26,27) -121.4892 estimate D2E/DX2 ! ! D53 D(14,13,26,31) 59.6406 estimate D2E/DX2 ! ! D54 D(13,14,15,46) 57.2565 estimate D2E/DX2 ! ! D55 D(13,14,15,47) 177.426 estimate D2E/DX2 ! ! D56 D(13,14,15,48) -62.5586 estimate D2E/DX2 ! ! D57 D(16,14,15,46) -65.3751 estimate D2E/DX2 ! ! D58 D(16,14,15,47) 54.7944 estimate D2E/DX2 ! ! D59 D(16,14,15,48) 174.8098 estimate D2E/DX2 ! ! D60 D(35,14,15,46) 176.3201 estimate D2E/DX2 ! ! D61 D(35,14,15,47) -63.5104 estimate D2E/DX2 ! ! D62 D(35,14,15,48) 56.5049 estimate D2E/DX2 ! ! D63 D(13,14,16,1) 134.9046 estimate D2E/DX2 ! ! D64 D(13,14,16,8) -46.5687 estimate D2E/DX2 ! ! D65 D(15,14,16,1) -102.0097 estimate D2E/DX2 ! ! D66 D(15,14,16,8) 76.517 estimate D2E/DX2 ! ! D67 D(35,14,16,1) 16.8405 estimate D2E/DX2 ! ! D68 D(35,14,16,8) -164.6328 estimate D2E/DX2 ! ! D69 D(1,17,18,8) -0.7244 estimate D2E/DX2 ! ! D70 D(1,17,18,20) -179.6771 estimate D2E/DX2 ! ! D71 D(36,17,18,8) 177.5496 estimate D2E/DX2 ! ! D72 D(36,17,18,20) -1.4031 estimate D2E/DX2 ! ! D73 D(8,18,20,21) 163.6983 estimate D2E/DX2 ! ! D74 D(8,18,20,25) -16.5132 estimate D2E/DX2 ! ! D75 D(17,18,20,21) -17.4025 estimate D2E/DX2 ! ! D76 D(17,18,20,25) 162.386 estimate D2E/DX2 ! ! D77 D(18,20,21,22) 179.0604 estimate D2E/DX2 ! ! D78 D(18,20,21,37) -2.2413 estimate D2E/DX2 ! ! D79 D(25,20,21,22) -0.7305 estimate D2E/DX2 ! ! D80 D(25,20,21,37) 177.9678 estimate D2E/DX2 ! ! D81 D(18,20,25,24) -179.2356 estimate D2E/DX2 ! ! D82 D(18,20,25,40) 0.3684 estimate D2E/DX2 ! ! D83 D(21,20,25,24) 0.5583 estimate D2E/DX2 ! ! D84 D(21,20,25,40) -179.8377 estimate D2E/DX2 ! ! D85 D(20,21,22,23) 0.3664 estimate D2E/DX2 ! ! D86 D(20,21,22,38) 179.761 estimate D2E/DX2 ! ! D87 D(37,21,22,23) -178.3455 estimate D2E/DX2 ! ! D88 D(37,21,22,38) 1.049 estimate D2E/DX2 ! ! D89 D(21,22,23,19) 179.9985 estimate D2E/DX2 ! ! D90 D(21,22,23,24) 0.1789 estimate D2E/DX2 ! ! D91 D(38,22,23,19) 0.599 estimate D2E/DX2 ! ! D92 D(38,22,23,24) -179.2206 estimate D2E/DX2 ! ! D93 D(19,23,24,25) 179.8323 estimate D2E/DX2 ! ! D94 D(19,23,24,39) -0.0343 estimate D2E/DX2 ! ! D95 D(22,23,24,25) -0.3484 estimate D2E/DX2 ! ! D96 D(22,23,24,39) 179.785 estimate D2E/DX2 ! ! D97 D(23,24,25,20) -0.025 estimate D2E/DX2 ! ! D98 D(23,24,25,40) -179.6253 estimate D2E/DX2 ! ! D99 D(39,24,25,20) 179.8406 estimate D2E/DX2 ! ! D100 D(39,24,25,40) 0.2403 estimate D2E/DX2 ! ! D101 D(13,26,27,28) -179.029 estimate D2E/DX2 ! ! D102 D(13,26,27,41) 0.5601 estimate D2E/DX2 ! ! D103 D(31,26,27,28) -0.0966 estimate D2E/DX2 ! ! D104 D(31,26,27,41) 179.4925 estimate D2E/DX2 ! ! D105 D(13,26,31,2) -0.8485 estimate D2E/DX2 ! ! D106 D(13,26,31,30) 178.9682 estimate D2E/DX2 ! ! D107 D(27,26,31,2) -179.7518 estimate D2E/DX2 ! ! D108 D(27,26,31,30) 0.0649 estimate D2E/DX2 ! ! D109 D(26,27,28,3) -179.926 estimate D2E/DX2 ! ! D110 D(26,27,28,29) 0.0642 estimate D2E/DX2 ! ! D111 D(41,27,28,3) 0.4897 estimate D2E/DX2 ! ! D112 D(41,27,28,29) -179.5201 estimate D2E/DX2 ! ! D113 D(3,28,29,30) 179.9963 estimate D2E/DX2 ! ! D114 D(3,28,29,42) -0.0987 estimate D2E/DX2 ! ! D115 D(27,28,29,30) 0.0062 estimate D2E/DX2 ! ! D116 D(27,28,29,42) 179.9112 estimate D2E/DX2 ! ! D117 D(28,29,30,31) -0.0393 estimate D2E/DX2 ! ! D118 D(28,29,30,43) -179.9704 estimate D2E/DX2 ! ! D119 D(42,29,30,31) -179.9429 estimate D2E/DX2 ! ! D120 D(42,29,30,43) 0.1261 estimate D2E/DX2 ! ! D121 D(29,30,31,2) 179.8232 estimate D2E/DX2 ! ! D122 D(29,30,31,26) 0.0032 estimate D2E/DX2 ! ! D123 D(43,30,31,2) -0.244 estimate D2E/DX2 ! ! D124 D(43,30,31,26) 179.9359 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= 270 maximum allowed number of steps= 288. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.959646 7.969480 6.677371 2 9 0 -2.044133 10.789240 2.789174 3 9 0 2.350242 9.423477 -0.079974 4 8 0 1.087854 8.441033 4.429476 5 7 0 1.117407 11.183984 5.110705 6 7 0 2.071507 10.904073 6.023625 7 7 0 2.764510 12.546919 4.626802 8 7 0 -0.478031 7.381756 6.487757 9 7 0 3.754222 4.215685 11.999031 10 6 0 3.033236 11.746518 5.690301 11 6 0 1.551101 12.160246 4.286905 12 6 0 -0.116221 10.437579 5.093873 13 6 0 -0.057962 9.197634 4.157675 14 6 0 -1.344830 8.327431 4.362995 15 6 0 -1.340043 7.098094 3.445058 16 6 0 -1.460863 7.885066 5.795637 17 6 0 -2.178925 7.281368 8.042043 18 6 0 -0.856863 7.039393 7.767801 19 6 0 2.976681 4.700113 11.283435 20 6 0 0.129383 6.451027 8.684813 21 6 0 -0.100214 6.400016 10.066964 22 6 0 0.827106 5.825978 10.920863 23 6 0 2.016910 5.293556 10.404763 24 6 0 2.261258 5.349625 9.026389 25 6 0 1.325285 5.923059 8.179863 26 6 0 0.045035 9.656520 2.707220 27 6 0 1.164549 9.323555 1.943465 28 6 0 1.264815 9.759387 0.630431 29 6 0 0.280865 10.529806 0.028895 30 6 0 -0.840286 10.870654 0.778783 31 6 0 -0.937560 10.433136 2.089632 32 1 0 3.962577 11.788905 6.241627 33 1 0 0.955541 12.551551 3.473598 34 1 0 0.969744 8.056242 5.316547 35 1 0 -2.213691 8.948567 4.125187 36 1 0 -2.729067 7.071552 8.947818 37 1 0 -1.004147 6.832124 10.484771 38 1 0 0.644120 5.793692 11.989672 39 1 0 3.183648 4.940664 8.627765 40 1 0 1.510113 5.961799 7.112182 41 1 0 1.953319 8.729541 2.387773 42 1 0 0.395970 10.852695 -0.999653 43 1 0 -1.641836 11.470431 0.361592 44 1 0 -0.933338 11.098095 4.796062 45 1 0 -0.286310 10.112217 6.122133 46 1 0 -0.443547 6.501034 3.625201 47 1 0 -2.220043 6.476208 3.630397 48 1 0 -1.348801 7.402287 2.395513 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.889508 0.000000 3 F 8.716119 5.422901 0.000000 4 O 4.653778 4.244291 4.784763 0.000000 5 N 5.423084 3.942165 5.618044 2.826434 0.000000 6 N 5.861034 5.235776 6.286794 3.094422 1.349844 7 N 7.610765 5.439610 5.664031 4.439416 2.191963 8 N 2.557301 5.267176 7.436588 2.794742 4.347256 9 N 9.353452 12.714323 13.228553 9.069799 10.146872 10 C 7.152269 5.925588 6.257721 4.037378 2.079129 11 C 6.604823 4.128991 5.215186 3.750663 1.349009 12 C 4.084611 3.025252 5.820699 2.424338 1.441958 13 C 4.034476 2.889789 4.879357 1.399720 2.497067 14 C 2.844661 3.004404 5.881738 2.436242 3.844682 15 C 3.718908 3.814510 5.608160 2.944019 5.050538 16 C 1.740957 4.220575 7.170358 2.944733 4.242578 17 C 1.716203 6.317908 9.543015 5.006726 5.889733 18 C 2.544758 6.344895 8.806642 4.109858 5.304294 19 C 8.194179 11.594762 12.321918 8.033611 9.143308 20 C 3.984674 7.635629 9.517834 4.794443 6.012597 21 C 4.704137 8.718391 10.867677 6.112162 6.995245 22 C 6.077937 9.949992 11.673918 7.003186 7.908884 23 C 6.769057 10.231902 11.273734 6.817170 7.970778 24 C 6.295980 9.328915 9.976474 5.662622 7.119039 25 C 4.980558 8.005762 9.029306 4.523491 6.094282 26 C 5.257025 2.377897 3.624464 2.351818 3.043003 27 C 6.422801 3.627547 2.347373 2.639124 3.673531 28 C 7.590476 4.082880 1.340023 4.025185 4.703622 29 C 7.826775 3.618295 2.349072 4.937542 5.191584 30 C 6.906652 2.344685 3.607112 4.790443 4.764062 31 C 5.586214 1.356714 4.066478 3.680441 3.730086 32 H 7.918021 6.999952 6.939561 4.770343 3.120882 33 H 6.825557 3.545733 4.935374 4.222270 2.139289 34 H 4.159264 4.789608 5.735638 0.974120 3.137984 35 H 2.833497 2.280736 6.224018 3.354159 4.130926 36 H 2.452421 7.226288 10.622239 6.071225 6.814022 37 H 4.428753 8.715650 11.383359 6.605426 7.233275 38 H 6.778033 10.808856 12.718591 8.022585 8.752110 39 H 7.121645 9.778787 9.829288 5.854107 7.457755 40 H 4.919206 7.390890 8.025967 3.677202 5.606366 41 H 6.566245 4.514765 2.594007 2.236251 3.759973 42 H 8.860575 4.507032 2.589914 5.980824 6.161712 43 H 7.340459 2.553237 4.507958 5.759873 5.499959 44 H 4.175342 2.314488 6.112444 3.358509 2.076519 45 H 3.470783 3.828435 6.774356 2.747048 2.035213 46 H 4.219340 4.652905 5.484000 2.599162 5.154932 47 H 3.472884 4.397823 6.583369 3.929535 5.957603 48 H 4.609863 3.479929 4.888370 3.339654 5.268366 6 7 8 9 10 6 N 0.000000 7 N 2.265019 0.000000 8 N 4.372903 6.376216 0.000000 9 N 9.125324 11.168650 7.636106 0.000000 10 C 1.321265 1.357897 5.658275 9.850550 0.000000 11 C 2.205672 1.318107 5.638714 11.289228 2.082646 12 C 2.422439 3.600845 3.378146 10.068441 3.462387 13 C 3.305804 4.405013 2.983815 10.041884 4.289669 14 C 4.590004 5.895791 2.481986 10.060608 5.711336 15 C 5.724784 6.923407 3.175145 10.364858 6.765688 16 C 4.652313 6.399439 1.303192 8.896267 5.926114 17 C 5.938365 7.989208 2.306279 7.762628 7.254990 18 C 5.152985 7.301579 1.378129 6.865766 6.450264 19 C 8.183768 10.292140 6.490360 1.162462 8.996564 20 C 5.539259 7.782753 2.462166 5.396318 6.741045 21 C 6.430513 8.694045 3.730587 4.833308 7.586750 22 C 7.163695 9.409558 4.876090 3.510484 8.202352 23 C 7.118655 9.303495 5.091979 2.592634 8.056041 24 C 6.317000 8.450483 4.251813 3.514450 7.255734 25 C 5.478751 7.653178 2.871057 4.837448 6.559550 26 C 4.081852 4.408486 4.443041 11.388525 4.711285 27 C 4.468592 4.488903 5.207614 11.571999 4.837512 28 C 5.572037 5.098078 6.557355 12.890882 5.716493 29 C 6.267636 5.601606 7.225167 13.971989 6.411509 30 C 5.999002 5.532781 6.700449 13.830838 6.316195 31 C 4.975195 4.960910 5.372671 12.604194 5.518787 32 H 2.099190 2.148862 6.261193 9.515502 1.081403 33 H 3.234533 2.145290 6.153622 12.247542 3.143035 34 H 3.134323 4.884989 1.980585 8.195047 4.244506 35 H 5.078483 6.162973 3.324026 10.955071 6.148850 36 H 6.803281 8.878638 3.348924 7.713554 8.103756 37 H 6.778071 9.009853 4.068785 5.637447 7.964840 38 H 7.984181 10.213422 5.835430 3.487539 8.990333 39 H 6.601564 8.604563 4.893512 3.495223 7.414241 40 H 5.091777 7.149436 2.521686 5.653869 6.148546 41 H 4.238157 4.499295 4.953570 10.770071 4.601637 42 H 7.220561 6.335406 8.298952 14.976433 7.246349 43 H 6.794726 6.226293 7.456648 14.736986 7.094199 44 H 3.251715 3.975150 4.108566 11.010157 4.117502 45 H 2.489185 4.179867 2.761495 9.253806 3.725158 46 H 5.609339 6.917193 2.995177 9.641842 6.623274 47 H 6.614449 7.917836 3.466862 10.527860 7.721160 48 H 6.092964 6.954511 4.183912 11.332380 6.995014 11 12 13 14 15 11 C 0.000000 12 C 2.529573 0.000000 13 C 3.373849 1.554775 0.000000 14 C 4.804443 2.548801 1.566984 0.000000 15 C 5.890060 3.920267 2.561176 1.534243 0.000000 16 C 5.442919 2.969151 2.524656 1.503866 2.481762 17 C 7.198445 4.786243 4.822746 3.914761 4.676493 18 C 6.643648 4.387039 4.281268 3.672854 4.350059 19 C 10.326534 8.988617 8.956183 8.928907 9.264155 20 C 7.345615 5.371012 5.298483 4.936832 5.480232 21 C 8.325633 6.405763 6.538207 6.148110 6.773044 22 C 9.200898 7.490697 7.608687 7.347122 7.886855 23 C 9.208507 7.695244 7.653302 7.550408 7.934922 24 C 8.327760 6.855973 6.624978 6.604426 6.868607 25 C 7.355856 5.655278 5.367887 5.242042 5.559052 26 C 3.321488 2.516380 1.524797 2.537675 3.001398 27 C 3.699723 3.578616 2.532413 3.625379 3.671572 28 C 4.383593 4.721178 3.808774 4.774178 4.667964 29 C 4.733126 5.081357 4.351587 5.126184 5.106286 30 C 4.437195 4.396797 3.850706 4.423700 4.646610 31 C 3.742239 3.114495 2.564558 3.125387 3.622386 32 H 3.126348 4.447473 5.217497 6.609057 7.611983 33 H 1.081332 2.871035 3.569861 4.891413 5.916985 34 H 4.270947 2.626722 1.924043 2.517947 3.123401 35 H 4.951232 2.748616 2.170313 1.094204 2.156406 36 H 8.120268 5.745432 5.882219 4.951156 5.675426 37 H 8.563394 6.545953 6.820781 6.310955 7.052739 38 H 10.034353 8.348404 8.568542 8.279007 8.868416 39 H 8.580830 7.320765 6.972197 7.082765 7.209628 40 H 6.812093 5.172150 4.653880 4.615728 4.781459 41 H 3.941855 3.810954 2.719727 3.865357 3.824357 42 H 5.567020 6.129088 5.435376 6.177810 6.071756 43 H 5.106738 5.078264 4.699416 5.096851 5.358747 44 H 2.749517 1.092087 2.187595 2.834334 4.241536 45 H 3.307350 1.091838 2.178922 2.720385 4.166776 46 H 6.036816 4.214324 2.775582 2.166190 1.092079 47 H 6.852796 4.718081 3.515505 2.174793 1.093386 48 H 5.884299 4.244219 2.827499 2.174142 1.092774 16 17 18 19 20 16 C 0.000000 17 C 2.434421 0.000000 18 C 2.229217 1.371717 0.000000 19 C 7.742845 6.614361 5.703330 0.000000 20 C 3.596205 2.535923 1.469614 4.233868 0.000000 21 C 4.722391 3.032841 2.503492 3.719779 1.402019 22 C 5.978510 4.409307 3.774908 2.453508 2.424340 23 C 6.328892 5.209498 4.273182 1.430175 2.803699 24 C 5.542599 4.941234 3.763248 2.455189 2.423768 25 C 4.158921 3.760783 2.485511 3.722212 1.401394 26 C 3.865760 6.248814 5.768211 10.330149 6.783356 27 C 4.878654 7.248586 6.574678 10.578047 7.400592 28 C 6.133657 8.540018 7.927291 11.916931 8.781089 29 C 6.579026 8.989631 8.565517 12.958295 9.569969 30 C 5.870918 8.211570 7.970270 12.766853 9.109263 31 C 4.527801 6.848783 6.615558 11.520193 7.777659 32 H 6.697206 7.827990 6.936431 8.754587 7.011097 33 H 5.745168 7.646594 7.218648 11.257159 8.065711 34 H 2.483280 4.235903 3.221664 7.134084 3.824675 35 H 2.118534 4.257056 4.330654 9.809681 5.702446 36 H 3.493765 1.080327 2.213283 6.605633 2.936828 37 H 4.827552 2.747516 2.728842 4.585883 2.161012 38 H 6.868105 5.076075 4.650690 2.671241 3.408685 39 H 6.185623 5.880404 4.633566 2.674562 3.407783 40 H 3.776102 4.026774 2.682093 4.598046 2.149169 41 H 4.897276 7.151462 6.300669 9.819183 6.940539 42 H 7.643992 10.056676 9.642568 13.978147 10.641176 43 H 6.512790 8.765047 8.666153 13.654836 9.879658 44 H 3.406022 5.162876 5.030919 9.915061 6.151992 45 H 2.538971 3.909188 3.532138 8.159474 4.488256 46 H 2.767900 4.809257 4.197832 8.578451 5.092192 47 H 2.692489 4.484707 4.392442 9.419631 5.573828 48 H 3.436055 5.708505 5.406956 10.247278 6.530331 21 22 23 24 25 21 C 0.000000 22 C 1.385130 0.000000 23 C 2.412587 1.401951 0.000000 24 C 2.786156 2.423373 1.400987 0.000000 25 C 2.412610 2.787595 2.413462 1.386174 0.000000 26 C 8.049332 9.096627 9.065093 7.961965 6.747414 27 C 8.725706 9.640570 9.410684 8.195285 7.105059 28 C 10.109245 11.025257 10.772505 9.535775 8.468471 29 C 10.861087 11.876841 11.751204 10.569349 9.420786 30 C 10.334632 11.449486 11.485952 10.398285 9.162117 31 C 8.978030 10.115858 10.212031 9.175681 7.908993 32 H 7.757551 8.202617 7.956562 7.218983 6.717158 33 H 9.079013 10.035516 10.091880 9.187280 8.137724 34 H 5.143380 6.033472 5.883786 4.770400 3.588239 35 H 6.801956 8.073303 8.407744 7.549790 6.174014 36 H 2.935016 4.253320 5.273353 5.279635 4.283289 37 H 1.085530 2.134477 3.391221 3.871376 3.400772 38 H 2.149062 1.084841 2.155603 3.404905 3.872385 39 H 3.871014 3.405197 2.154886 1.084875 2.149239 40 H 3.393512 3.871821 3.397717 2.145499 1.084253 41 H 8.283336 9.083648 8.722509 7.455862 6.466767 42 H 11.939119 12.944206 12.790316 11.588123 10.460805 43 H 11.058027 12.225127 12.345262 11.303854 10.035064 44 H 7.109743 8.270887 8.593844 7.819592 6.582741 45 H 5.420033 6.529881 6.845819 6.132462 4.937665 46 H 6.451697 7.436191 7.312613 6.149353 4.920139 47 H 6.777085 7.928355 8.077281 7.104082 5.794218 48 H 7.836752 8.938731 8.939958 7.823967 6.541984 26 27 28 29 30 26 C 0.000000 27 C 1.395528 0.000000 28 C 2.410705 1.387105 0.000000 29 C 2.826954 2.429304 1.386921 0.000000 30 C 2.444746 2.787358 2.385031 1.391219 0.000000 31 C 1.396438 2.381470 2.726474 2.395943 1.385355 32 H 5.690890 5.690440 6.548464 7.330646 7.331667 33 H 3.130106 3.578400 3.996927 4.050755 3.648621 34 H 3.197587 3.608561 4.994743 5.878124 5.638123 35 H 2.759288 4.038940 4.997074 5.050023 4.096227 36 H 7.302244 8.324225 9.610124 10.028280 9.205097 37 H 8.340761 9.157750 10.527349 11.164652 10.513933 38 H 10.071954 10.661006 12.047587 12.869457 12.396090 39 H 8.194086 8.244171 9.532018 10.658575 10.628422 40 H 5.933052 6.175472 7.516312 8.517669 8.350639 41 H 2.145433 1.082784 2.150086 3.406224 3.870070 42 H 3.910869 3.404545 2.146483 1.084167 2.165984 43 H 3.411419 3.871330 3.383573 2.166158 1.084557 44 H 2.720039 3.960736 4.896580 4.952083 4.024788 45 H 3.461081 4.493133 5.717453 6.133809 5.425265 46 H 3.322423 3.657982 4.743839 5.448779 5.230017 47 H 4.012134 4.733771 5.650070 5.971349 5.417249 48 H 2.668615 3.195707 3.937312 4.247125 3.860307 31 32 33 34 35 31 C 0.000000 32 H 6.564184 0.000000 33 H 3.160202 4.157629 0.000000 34 H 4.438515 4.872945 4.858443 0.000000 35 H 2.824171 7.119910 4.842530 3.514234 0.000000 36 H 7.845028 8.622934 8.577518 5.276073 5.200631 37 H 9.135102 8.200140 9.257903 5.666149 6.810774 38 H 11.047033 8.943979 10.876082 7.053776 8.942620 39 H 9.481497 7.293750 9.458092 5.056912 8.091215 40 H 7.156114 6.381819 7.547958 2.811227 5.631131 41 H 3.368725 5.314980 4.096625 3.162035 4.520017 42 H 3.390872 8.126088 4.817593 6.931360 6.058054 43 H 2.134973 8.129310 4.195208 6.559620 4.566340 44 H 2.786925 5.151394 2.725676 3.625672 2.590337 45 H 4.097338 4.569311 3.808843 2.540408 3.009431 46 H 4.250111 7.363504 6.212020 2.697539 3.061668 47 H 4.435764 8.559676 6.857019 3.938826 2.521392 48 H 3.073878 7.889597 5.743447 3.786258 2.476043 36 37 38 39 40 36 H 0.000000 37 H 2.322692 0.000000 38 H 4.718495 2.461677 0.000000 39 H 6.293117 4.956180 4.298753 0.000000 40 H 4.750974 4.295733 4.956623 2.477989 0.000000 41 H 8.228478 8.826561 10.125694 7.403161 5.493348 42 H 11.091216 12.248156 13.941939 11.636599 9.537507 43 H 9.708526 11.153443 13.140137 11.586750 9.265542 44 H 6.055970 7.110902 9.075962 8.339393 6.141368 45 H 4.816347 5.505171 7.344615 6.712955 4.629611 46 H 5.820597 6.890399 8.464498 6.373142 4.033187 47 H 5.374803 6.970475 8.862660 7.518741 5.128500 48 H 6.704269 8.116648 9.930116 8.089725 5.700470 41 42 43 44 45 41 H 0.000000 42 H 4.290428 0.000000 43 H 4.954092 2.527299 0.000000 44 H 4.443275 5.951268 4.506121 0.000000 45 H 4.568717 7.192611 6.071740 1.774560 0.000000 46 H 3.498920 6.405546 6.064812 4.769044 4.393181 47 H 4.902915 6.887273 5.996805 4.937228 4.813381 48 H 3.558885 5.145551 4.557686 4.426538 4.728668 46 47 48 46 H 0.000000 47 H 1.776677 0.000000 48 H 1.773097 1.772463 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2311067 0.0722297 0.0653795 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.5216047109 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 3731 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 3731 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= 40362672. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2958. Iteration 1 A*A^-1 deviation from orthogonality is 3.11D-15 for 2855 34. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 2958. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2196 1155. Error on total polarization charges = 0.00935 SCF Done: E(RAPF) = -1794.20678887 A.U. after 14 cycles NFock= 14 Conv=0.41D-08 -V/T= 2.0073 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -89.01892 -24.77320 -24.76129 -19.19654 -14.46407 Alpha occ. eigenvalues -- -14.39618 -14.39564 -14.37882 -14.36456 -10.30936 Alpha occ. eigenvalues -- -10.30480 -10.30182 -10.30150 -10.27777 -10.27233 Alpha occ. eigenvalues -- -10.26654 -10.26419 -10.26319 -10.26158 -10.25654 Alpha occ. eigenvalues -- -10.25377 -10.24802 -10.24677 -10.24451 -10.24382 Alpha occ. eigenvalues -- -10.23776 -10.23670 -10.23476 -10.23417 -10.23049 Alpha occ. eigenvalues -- -10.20941 -8.03536 -5.98182 -5.97812 -5.97545 Alpha occ. eigenvalues -- -1.25704 -1.25064 -1.10742 -1.06400 -1.00974 Alpha occ. eigenvalues -- -0.93421 -0.92940 -0.90238 -0.90010 -0.86601 Alpha occ. eigenvalues -- -0.84776 -0.83611 -0.82149 -0.79760 -0.78694 Alpha occ. eigenvalues -- -0.77640 -0.75983 -0.75179 -0.69322 -0.67979 Alpha occ. eigenvalues -- -0.66352 -0.65054 -0.64557 -0.64201 -0.62278 Alpha occ. eigenvalues -- -0.61090 -0.60927 -0.57886 -0.57685 -0.55976 Alpha occ. eigenvalues -- -0.55348 -0.55162 -0.53796 -0.53042 -0.51543 Alpha occ. eigenvalues -- -0.50583 -0.49493 -0.49287 -0.48546 -0.47922 Alpha occ. eigenvalues -- -0.47564 -0.47304 -0.46221 -0.45731 -0.45496 Alpha occ. eigenvalues -- -0.44913 -0.44683 -0.44416 -0.43837 -0.43671 Alpha occ. eigenvalues -- -0.42810 -0.42149 -0.41707 -0.41113 -0.39627 Alpha occ. eigenvalues -- -0.39518 -0.39144 -0.38984 -0.38182 -0.37835 Alpha occ. eigenvalues -- -0.37401 -0.36980 -0.36574 -0.35770 -0.35276 Alpha occ. eigenvalues -- -0.34718 -0.34321 -0.31535 -0.31301 -0.30178 Alpha occ. eigenvalues -- -0.29834 -0.29646 -0.29217 -0.28410 -0.27746 Alpha occ. eigenvalues -- -0.27009 -0.25398 -0.24459 Alpha virt. eigenvalues -- -0.06856 -0.03776 -0.02418 -0.01899 -0.00414 Alpha virt. eigenvalues -- 0.00795 0.01035 0.03046 0.03135 0.05457 Alpha virt. eigenvalues -- 0.07980 0.08751 0.09937 0.10238 0.10690 Alpha virt. eigenvalues -- 0.11976 0.12607 0.13392 0.13595 0.14235 Alpha virt. eigenvalues -- 0.15077 0.15179 0.15562 0.16047 0.16939 Alpha virt. eigenvalues -- 0.17119 0.17270 0.17682 0.18048 0.18213 Alpha virt. eigenvalues -- 0.18574 0.19509 0.19740 0.20529 0.21348 Alpha virt. eigenvalues -- 0.22337 0.22758 0.23103 0.23630 0.24665 Alpha virt. eigenvalues -- 0.25054 0.25734 0.26450 0.26819 0.27846 Alpha virt. eigenvalues -- 0.28629 0.29974 0.30186 0.31001 0.31707 Alpha virt. eigenvalues -- 0.32626 0.33165 0.33936 0.34819 0.36411 Alpha virt. eigenvalues -- 0.37061 0.38712 0.39054 0.39889 0.40396 Alpha virt. eigenvalues -- 0.43318 0.43532 0.44551 0.46924 0.47820 Alpha virt. eigenvalues -- 0.48797 0.49406 0.50147 0.50655 0.51361 Alpha virt. eigenvalues -- 0.51803 0.52863 0.53240 0.53462 0.53962 Alpha virt. eigenvalues -- 0.54051 0.54837 0.55184 0.55777 0.56290 Alpha virt. eigenvalues -- 0.56703 0.57293 0.57634 0.58197 0.58445 Alpha virt. eigenvalues -- 0.58652 0.58880 0.59206 0.59885 0.60050 Alpha virt. eigenvalues -- 0.60065 0.60894 0.61173 0.61991 0.62431 Alpha virt. eigenvalues -- 0.63566 0.63807 0.65060 0.65463 0.65811 Alpha virt. eigenvalues -- 0.65943 0.66239 0.66782 0.67801 0.68576 Alpha virt. eigenvalues -- 0.70014 0.70313 0.70903 0.71859 0.72587 Alpha virt. eigenvalues -- 0.72748 0.73877 0.74372 0.75204 0.76730 Alpha virt. eigenvalues -- 0.76965 0.77635 0.78262 0.78527 0.78873 Alpha virt. eigenvalues -- 0.79499 0.79776 0.79948 0.80580 0.81591 Alpha virt. eigenvalues -- 0.82058 0.82352 0.82600 0.82987 0.84015 Alpha virt. eigenvalues -- 0.84247 0.84451 0.85018 0.85558 0.86323 Alpha virt. eigenvalues -- 0.86934 0.87294 0.88008 0.88224 0.88548 Alpha virt. eigenvalues -- 0.89137 0.89459 0.90233 0.90851 0.91840 Alpha virt. eigenvalues -- 0.92490 0.92604 0.93778 0.94199 0.94599 Alpha virt. eigenvalues -- 0.95492 0.96395 0.96573 0.97871 0.98606 Alpha virt. eigenvalues -- 0.99953 1.00604 1.01764 1.02039 1.02240 Alpha virt. eigenvalues -- 1.03373 1.04990 1.06992 1.08431 1.09878 Alpha virt. eigenvalues -- 1.10622 1.10889 1.11382 1.11917 1.13039 Alpha virt. eigenvalues -- 1.13769 1.14836 1.16500 1.17139 1.17877 Alpha virt. eigenvalues -- 1.18723 1.19830 1.20374 1.20872 1.21971 Alpha virt. eigenvalues -- 1.22640 1.23498 1.24751 1.26666 1.27321 Alpha virt. eigenvalues -- 1.28146 1.28970 1.29179 1.30809 1.30925 Alpha virt. eigenvalues -- 1.33014 1.33176 1.34583 1.35021 1.35753 Alpha virt. eigenvalues -- 1.36399 1.36736 1.37054 1.37519 1.37754 Alpha virt. eigenvalues -- 1.38393 1.39214 1.40268 1.40867 1.42215 Alpha virt. eigenvalues -- 1.43088 1.43179 1.44129 1.45658 1.46942 Alpha virt. eigenvalues -- 1.47135 1.48472 1.49348 1.50119 1.50208 Alpha virt. eigenvalues -- 1.51055 1.52003 1.52209 1.53824 1.54144 Alpha virt. eigenvalues -- 1.55270 1.56976 1.59383 1.60618 1.62583 Alpha virt. eigenvalues -- 1.63582 1.66173 1.66964 1.68123 1.69291 Alpha virt. eigenvalues -- 1.70132 1.73588 1.74828 1.75033 1.75925 Alpha virt. eigenvalues -- 1.76880 1.77197 1.77979 1.78966 1.79716 Alpha virt. eigenvalues -- 1.80067 1.80357 1.81675 1.81908 1.82976 Alpha virt. eigenvalues -- 1.83119 1.84115 1.85161 1.86044 1.86702 Alpha virt. eigenvalues -- 1.87245 1.88477 1.88717 1.89663 1.90657 Alpha virt. eigenvalues -- 1.91636 1.92030 1.92647 1.93285 1.93486 Alpha virt. eigenvalues -- 1.94149 1.94250 1.94852 1.95372 1.96224 Alpha virt. eigenvalues -- 1.96387 1.96899 1.97336 1.98156 1.98625 Alpha virt. eigenvalues -- 2.00453 2.00936 2.02314 2.03188 2.04742 Alpha virt. eigenvalues -- 2.05181 2.06329 2.06624 2.07184 2.07952 Alpha virt. eigenvalues -- 2.09409 2.09999 2.10421 2.11293 2.11476 Alpha virt. eigenvalues -- 2.11939 2.13505 2.14446 2.15381 2.15878 Alpha virt. eigenvalues -- 2.16708 2.18156 2.20798 2.22301 2.22665 Alpha virt. eigenvalues -- 2.23206 2.24156 2.25049 2.26547 2.26692 Alpha virt. eigenvalues -- 2.27504 2.28209 2.28791 2.29424 2.30185 Alpha virt. eigenvalues -- 2.30684 2.31920 2.32309 2.32829 2.33518 Alpha virt. eigenvalues -- 2.34851 2.35131 2.36132 2.36488 2.37249 Alpha virt. eigenvalues -- 2.39276 2.39594 2.40248 2.40389 2.41148 Alpha virt. eigenvalues -- 2.41513 2.43222 2.44369 2.44780 2.45819 Alpha virt. eigenvalues -- 2.47600 2.48707 2.49155 2.49832 2.50210 Alpha virt. eigenvalues -- 2.50834 2.51577 2.52132 2.53342 2.54086 Alpha virt. eigenvalues -- 2.55810 2.56799 2.57477 2.57847 2.58720 Alpha virt. eigenvalues -- 2.59119 2.59948 2.61556 2.62478 2.63001 Alpha virt. eigenvalues -- 2.63569 2.64519 2.65298 2.65614 2.65853 Alpha virt. eigenvalues -- 2.66404 2.68932 2.69081 2.70260 2.70588 Alpha virt. eigenvalues -- 2.71950 2.73318 2.74742 2.75677 2.75866 Alpha virt. eigenvalues -- 2.77706 2.78285 2.80085 2.81645 2.82462 Alpha virt. eigenvalues -- 2.83307 2.83559 2.84908 2.86807 2.88381 Alpha virt. eigenvalues -- 2.89706 2.91208 2.91800 2.93324 2.94726 Alpha virt. eigenvalues -- 2.96364 2.97383 3.02372 3.04153 3.05564 Alpha virt. eigenvalues -- 3.06243 3.07206 3.08511 3.09193 3.13261 Alpha virt. eigenvalues -- 3.14620 3.17768 3.18283 3.19731 3.21730 Alpha virt. eigenvalues -- 3.23667 3.25679 3.26887 3.29896 3.33758 Alpha virt. eigenvalues -- 3.36456 3.36998 3.38973 3.40083 3.46314 Alpha virt. eigenvalues -- 3.47682 3.48497 3.49133 3.50051 3.51934 Alpha virt. eigenvalues -- 3.53091 3.57555 3.59090 3.77981 3.79648 Alpha virt. eigenvalues -- 3.84170 3.96474 4.04161 4.06420 4.06708 Alpha virt. eigenvalues -- 4.10350 4.11790 4.13738 4.15678 4.16088 Alpha virt. eigenvalues -- 4.19208 4.23300 4.25445 4.27695 4.31698 Alpha virt. eigenvalues -- 4.34328 4.38621 4.41197 4.43245 4.44755 Alpha virt. eigenvalues -- 4.46099 4.48174 4.53841 4.64379 4.65064 Alpha virt. eigenvalues -- 4.68999 4.76453 4.87343 4.91643 5.32270 Alpha virt. eigenvalues -- 5.76367 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 15.286936 -0.000066 0.000000 -0.000415 -0.000012 -0.000003 2 F -0.000066 9.100108 0.000000 0.000018 -0.000024 -0.000001 3 F 0.000000 0.000000 9.088695 0.000000 -0.000000 -0.000000 4 O -0.000415 0.000018 0.000000 8.233037 -0.002631 0.002958 5 N -0.000012 -0.000024 -0.000000 -0.002631 6.731255 0.287968 6 N -0.000003 -0.000001 -0.000000 0.002958 0.287968 6.796127 7 N -0.000000 -0.000000 0.000000 -0.000061 -0.076275 -0.067521 8 N -0.081206 -0.000000 0.000000 -0.015362 -0.000028 -0.000032 9 N -0.000000 0.000000 0.000000 0.000000 -0.000000 -0.000000 10 C -0.000000 0.000000 -0.000000 0.000332 -0.117408 0.467657 11 C 0.000000 0.000004 -0.000001 0.000811 0.377298 -0.106647 12 C 0.001347 -0.006646 0.000000 -0.059945 0.240873 -0.054783 13 C 0.001410 0.001789 -0.000032 0.231340 -0.052188 -0.002397 14 C -0.058444 -0.007331 0.000000 -0.048073 0.003994 -0.000012 15 C 0.000659 -0.000108 -0.000000 -0.005989 -0.000093 0.000000 16 C 0.308749 0.000264 -0.000000 -0.010432 0.000050 -0.000048 17 C 0.313854 -0.000000 0.000000 -0.000040 0.000000 0.000001 18 C -0.084547 0.000000 0.000000 0.000496 -0.000001 -0.000003 19 C -0.000000 0.000000 0.000000 0.000000 -0.000000 -0.000000 20 C 0.003259 0.000000 0.000000 0.000083 -0.000000 -0.000004 21 C 0.000245 -0.000000 0.000000 0.000000 0.000000 -0.000000 22 C 0.000002 -0.000000 0.000000 -0.000000 -0.000000 0.000000 23 C -0.000001 0.000000 0.000000 0.000000 0.000000 -0.000000 24 C 0.000017 -0.000000 0.000000 -0.000001 0.000000 0.000000 25 C 0.000056 -0.000000 -0.000000 -0.000106 0.000000 0.000003 26 C -0.000219 -0.060859 0.003601 -0.051010 -0.003757 0.000046 27 C 0.000003 0.002903 -0.038283 -0.008782 0.000868 0.000019 28 C 0.000000 -0.000060 0.287173 0.000757 -0.000012 0.000001 29 C 0.000000 0.002962 -0.043375 -0.000008 0.000011 0.000000 30 C -0.000001 -0.042701 0.003358 -0.000060 -0.000005 0.000000 31 C -0.000025 0.279912 0.000110 0.003014 -0.000946 -0.000011 32 H 0.000000 -0.000000 -0.000000 0.000003 0.005434 -0.048261 33 H -0.000000 -0.000080 -0.000000 0.000027 -0.042386 0.003073 34 H 0.000989 0.000002 0.000000 0.284789 -0.000757 0.003053 35 H -0.001971 0.015960 -0.000000 0.003466 0.000000 -0.000002 36 H -0.028303 0.000000 0.000000 0.000000 0.000000 0.000000 37 H -0.000057 -0.000000 0.000000 0.000000 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 0.000042 -0.000000 0.000000 0.000112 0.000000 -0.000004 41 H 0.000000 -0.000015 -0.000767 0.015664 -0.000031 0.000005 42 H -0.000000 -0.000019 -0.000941 0.000000 0.000000 -0.000000 43 H 0.000000 0.000047 -0.000018 0.000000 0.000000 0.000000 44 H 0.000121 0.014586 -0.000000 0.003279 -0.032411 0.002882 45 H -0.000986 0.000122 -0.000000 -0.002040 -0.034339 0.005380 46 H 0.000114 -0.000005 0.000000 0.011914 -0.000002 -0.000000 47 H 0.002593 -0.000002 0.000000 0.000162 0.000001 -0.000000 48 H -0.000241 0.000054 -0.000000 0.000042 -0.000000 -0.000000 7 8 9 10 11 12 1 S -0.000000 -0.081206 -0.000000 -0.000000 0.000000 0.001347 2 F -0.000000 -0.000000 0.000000 0.000000 0.000004 -0.006646 3 F 0.000000 0.000000 0.000000 -0.000000 -0.000001 0.000000 4 O -0.000061 -0.015362 0.000000 0.000332 0.000811 -0.059945 5 N -0.076275 -0.000028 -0.000000 -0.117408 0.377298 0.240873 6 N -0.067521 -0.000032 -0.000000 0.467657 -0.106647 -0.054783 7 N 6.764070 0.000000 0.000000 0.452760 0.507488 0.005903 8 N 0.000000 6.964569 -0.000000 0.000001 -0.000003 -0.005384 9 N 0.000000 -0.000000 6.739422 -0.000000 -0.000000 0.000000 10 C 0.452760 0.000001 -0.000000 4.720767 -0.127100 0.008938 11 C 0.507488 -0.000003 -0.000000 -0.127100 4.711840 -0.037794 12 C 0.005903 -0.005384 0.000000 0.008938 -0.037794 5.089818 13 C 0.000004 -0.002917 0.000000 0.000243 -0.003941 0.332681 14 C 0.000000 -0.061358 0.000000 0.000006 0.000115 -0.070597 15 C 0.000000 -0.004918 -0.000000 -0.000000 -0.000000 0.005177 16 C -0.000000 0.402767 0.000000 0.000001 -0.000010 -0.008139 17 C 0.000000 -0.102778 -0.000000 0.000000 0.000000 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-0.000032 35 H 0.000003 0.000766 0.000187 0.004773 -0.003145 -0.003409 36 H 0.000000 0.000000 -0.000002 -0.000000 0.000000 -0.000000 37 H 0.000000 -0.000000 -0.000000 0.000000 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 -0.000001 0.000072 0.000000 -0.000000 41 H 0.000010 -0.000025 -0.000017 0.000047 0.000003 -0.000010 42 H -0.004893 0.000000 0.000000 -0.000000 -0.000000 0.000000 43 H 0.513701 0.000003 -0.000000 0.000000 -0.000000 -0.000001 44 H 0.000003 0.522186 -0.020078 -0.000013 -0.000001 -0.000006 45 H -0.000000 -0.020078 0.514813 -0.000008 -0.000003 -0.000003 46 H 0.000000 -0.000013 -0.000008 0.540271 -0.026490 -0.025139 47 H -0.000000 -0.000001 -0.000003 -0.026490 0.548114 -0.025833 48 H -0.000001 -0.000006 -0.000003 -0.025139 -0.025833 0.542685 Mulliken charges: 1 1 S 0.336099 2 F -0.300814 3 F -0.299519 4 O -0.587349 5 N -0.284448 6 N -0.289444 7 N -0.514883 8 N -0.525529 9 N -0.530726 10 C 0.183992 11 C 0.273533 12 C -0.116925 13 C 0.241187 14 C -0.169185 15 C -0.377898 16 C 0.058749 17 C -0.395501 18 C 0.267887 19 C 0.281309 20 C 0.062253 21 C -0.155154 22 C -0.115580 23 C 0.042195 24 C -0.111871 25 C -0.144207 26 C -0.044402 27 C -0.186649 28 C 0.357505 29 C -0.187660 30 C -0.181666 31 C 0.329664 32 H 0.160786 33 H 0.184640 34 H 0.351614 35 H 0.168408 36 H 0.205217 37 H 0.159570 38 H 0.172974 39 H 0.172833 40 H 0.167952 41 H 0.178527 42 H 0.170071 43 H 0.172503 44 H 0.180101 45 H 0.182551 46 H 0.155344 47 H 0.149590 48 H 0.152357 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 0.336099 2 F -0.300814 3 F -0.299519 4 O -0.235735 5 N -0.284448 6 N -0.289444 7 N -0.514883 8 N -0.525529 9 N -0.530726 10 C 0.344778 11 C 0.458173 12 C 0.245728 13 C 0.241187 14 C -0.000777 15 C 0.079394 16 C 0.058749 17 C -0.190284 18 C 0.267887 19 C 0.281309 20 C 0.062253 21 C 0.004416 22 C 0.057394 23 C 0.042195 24 C 0.060961 25 C 0.023745 26 C -0.044402 27 C -0.008122 28 C 0.357505 29 C -0.017589 30 C -0.009163 31 C 0.329664 Electronic spatial extent (au): = 99931.3054 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -10.6131 Y= 0.8387 Z= -3.1969 Tot= 11.1158 Quadrupole moment (field-independent basis, Debye-Ang): XX= -198.0757 YY= -189.9332 ZZ= -229.4893 XY= -86.9282 XZ= -81.1710 YZ= -7.5146 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 7.7571 YY= 15.8995 ZZ= -23.6565 XY= -86.9282 XZ= -81.1710 YZ= -7.5146 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -286.6988 YYY= -4982.3673 ZZZ= -3836.0811 XYY= -909.4646 XXY= -1654.7945 XXZ= -1191.0952 XZZ= -915.3788 YZZ= -1540.5971 YYZ= -1194.1242 XYZ= -505.7322 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -4038.0467 YYYY= -91521.5084 ZZZZ= -57867.0743 XXXY= -2114.4094 XXXZ= -2723.6498 YYYX= -10728.7289 YYYZ= -26871.7892 ZZZX= -11545.9803 ZZZY= -23582.6229 XXYY= -15907.1362 XXZZ= -10656.4711 YYZZ= -21452.9130 XXYZ= -8331.2561 YYXZ= -4544.9819 ZZXY= -4923.3669 N-N= 3.119521604711D+03 E-N=-1.043899697683D+04 KE= 1.781270468216D+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 0.000880778 -0.000530252 0.000517838 2 9 0.001287413 -0.000407176 -0.000599504 3 9 0.002566971 -0.000775858 -0.001366314 4 8 0.002994261 0.000172651 0.000719862 5 7 0.001044904 0.001731831 -0.001798700 6 7 0.000698915 0.001282086 -0.001164632 7 7 0.002372005 0.000070880 0.001130160 8 7 0.001943167 0.000115052 -0.000573028 9 7 0.000963438 -0.000516247 0.000815162 10 6 0.002508358 0.000094904 0.001706319 11 6 -0.004675477 -0.002378233 -0.000376482 12 6 -0.002501128 -0.000847663 -0.000201965 13 6 -0.001999569 0.000548295 -0.000833327 14 6 -0.000057956 0.000443921 0.000068113 15 6 0.000223552 0.000172180 -0.000129889 16 6 -0.001615348 0.000430048 0.000297940 17 6 -0.000185638 0.000002036 -0.000113978 18 6 -0.000411390 0.000283454 -0.000112763 19 6 -0.001490855 0.000859185 -0.001403467 20 6 -0.000357353 0.000024647 -0.000275507 21 6 -0.000756396 0.000511671 0.000832964 22 6 -0.000152251 -0.000068935 0.001399337 23 6 -0.000221084 0.000121319 -0.000128906 24 6 0.001502961 -0.000553976 -0.000708252 25 6 0.000475479 -0.000076347 -0.000323843 26 6 -0.000142934 0.000217141 0.000448861 27 6 0.000527620 0.000162443 -0.000317130 28 6 -0.003067762 0.000863747 0.001796554 29 6 0.000456444 -0.000101798 -0.000340605 30 6 -0.000181308 0.000042202 0.000038016 31 6 -0.000987842 0.000333364 0.000467040 32 1 0.000335225 0.000019365 0.000230714 33 1 -0.000271317 -0.000094596 0.000339444 34 1 -0.001452047 -0.001430896 0.000569726 35 1 0.000342683 -0.000337134 0.000165647 36 1 -0.000357325 0.000162516 0.000076646 37 1 0.000202503 -0.000326466 0.000149373 38 1 -0.000498144 0.000213684 -0.000126124 39 1 -0.000126031 0.000034150 -0.000425874 40 1 0.000340521 -0.000277212 0.000067003 41 1 -0.000006693 -0.000217425 -0.000410630 42 1 -0.000331331 0.000142256 -0.000062226 43 1 0.000199159 -0.000008419 -0.000198263 44 1 0.000473714 -0.000198643 0.000466536 45 1 -0.000421191 0.000191752 -0.000338541 46 1 -0.000028438 -0.000379268 0.000052826 47 1 0.000174501 0.000323686 0.000024977 48 1 -0.000217766 -0.000043919 -0.000051111 ------------------------------------------------------------------- Cartesian Forces: Max 0.004675477 RMS 0.000963693 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004115308 RMS 0.000624142 Search for a local minimum. Step number 1 out of a maximum of 270 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 --- 0.00230 0.00230 0.00313 0.00438 0.00715 Eigenvalues --- 0.01137 0.01168 0.01249 0.01435 0.01690 Eigenvalues --- 0.01690 0.01695 0.01697 0.01705 0.01791 Eigenvalues --- 0.01992 0.02067 0.02069 0.02131 0.02139 Eigenvalues --- 0.02156 0.02173 0.02174 0.02174 0.02198 Eigenvalues --- 0.02204 0.02209 0.02210 0.02229 0.02233 Eigenvalues --- 0.02245 0.02256 0.02261 0.02262 0.02346 Eigenvalues --- 0.02456 0.02511 0.02544 0.04006 0.04210 Eigenvalues --- 0.04667 0.05035 0.05391 0.05572 0.05627 Eigenvalues --- 0.05826 0.05959 0.07242 0.09592 0.12886 Eigenvalues --- 0.15993 0.15996 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16248 Eigenvalues --- 0.16659 0.17327 0.17829 0.22000 0.22025 Eigenvalues --- 0.22381 0.22965 0.23133 0.23500 0.23681 Eigenvalues --- 0.23975 0.24000 0.24602 0.24976 0.24995 Eigenvalues --- 0.24995 0.24996 0.24998 0.25000 0.25000 Eigenvalues --- 0.25000 0.25000 0.26256 0.27249 0.29035 Eigenvalues --- 0.29909 0.30741 0.31975 0.33274 0.34331 Eigenvalues --- 0.34424 0.34494 0.34573 0.34573 0.34601 Eigenvalues --- 0.35334 0.35412 0.35416 0.35449 0.35485 Eigenvalues --- 0.35496 0.35660 0.35786 0.35825 0.35834 Eigenvalues --- 0.35955 0.39318 0.40964 0.41618 0.42324 Eigenvalues --- 0.42766 0.43083 0.45344 0.45373 0.45667 Eigenvalues --- 0.46624 0.46633 0.46882 0.46939 0.47438 Eigenvalues --- 0.47685 0.48006 0.48087 0.48830 0.51868 Eigenvalues --- 0.52544 0.53617 0.54215 0.57200 0.58363 Eigenvalues --- 0.61690 0.63538 1.26196 RFO step: Lambda=-6.15363482D-04 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.04886516 RMS(Int)= 0.00050179 Iteration 2 RMS(Cart)= 0.00086186 RMS(Int)= 0.00000653 Iteration 3 RMS(Cart)= 0.00000024 RMS(Int)= 0.00000653 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28993 -0.00045 0.00000 -0.00148 -0.00147 3.28846 R2 3.24315 -0.00074 0.00000 -0.00231 -0.00231 3.24085 R3 2.56382 -0.00147 0.00000 -0.00273 -0.00273 2.56109 R4 2.53228 0.00300 0.00000 0.00523 0.00523 2.53751 R5 2.64509 0.00219 0.00000 0.00480 0.00480 2.64988 R6 1.84082 0.00126 0.00000 0.00240 0.00240 1.84321 R7 2.55084 0.00158 0.00000 0.00259 0.00259 2.55342 R8 2.54926 -0.00255 0.00000 -0.00481 -0.00481 2.54445 R9 2.72490 0.00210 0.00000 0.00534 0.00534 2.73024 R10 2.49683 0.00030 0.00000 0.00053 0.00053 2.49736 R11 2.56605 0.00022 0.00000 0.00071 0.00071 2.56677 R12 2.49086 0.00412 0.00000 0.00671 0.00671 2.49757 R13 2.46268 0.00073 0.00000 0.00115 0.00115 2.46382 R14 2.60429 0.00042 0.00000 0.00093 0.00093 2.60522 R15 2.19673 0.00136 0.00000 0.00108 0.00108 2.19781 R16 2.04355 0.00041 0.00000 0.00113 0.00113 2.04469 R17 2.04342 -0.00014 0.00000 -0.00039 -0.00039 2.04303 R18 2.93810 -0.00010 0.00000 -0.00037 -0.00037 2.93773 R19 2.06374 -0.00060 0.00000 -0.00174 -0.00174 2.06201 R20 2.06327 -0.00031 0.00000 -0.00090 -0.00090 2.06238 R21 2.96117 -0.00080 0.00000 -0.00303 -0.00303 2.95815 R22 2.88145 0.00061 0.00000 0.00205 0.00205 2.88350 R23 2.89930 0.00000 0.00000 0.00000 0.00000 2.89930 R24 2.84190 -0.00016 0.00000 -0.00051 -0.00051 2.84139 R25 2.06775 -0.00050 0.00000 -0.00145 -0.00145 2.06629 R26 2.06373 0.00019 0.00000 0.00055 0.00055 2.06428 R27 2.06620 -0.00032 0.00000 -0.00093 -0.00093 2.06527 R28 2.06504 0.00004 0.00000 0.00011 0.00011 2.06515 R29 2.59217 0.00023 0.00000 0.00044 0.00043 2.59260 R30 2.04152 0.00022 0.00000 0.00060 0.00060 2.04212 R31 2.77717 -0.00013 0.00000 -0.00037 -0.00037 2.77680 R32 2.70264 -0.00086 0.00000 -0.00209 -0.00209 2.70055 R33 2.64943 0.00100 0.00000 0.00221 0.00221 2.65164 R34 2.64825 0.00118 0.00000 0.00259 0.00259 2.65084 R35 2.61752 -0.00015 0.00000 -0.00029 -0.00029 2.61722 R36 2.05135 -0.00024 0.00000 -0.00068 -0.00068 2.05067 R37 2.64930 0.00098 0.00000 0.00217 0.00217 2.65147 R38 2.05005 -0.00005 0.00000 -0.00013 -0.00013 2.04992 R39 2.64748 0.00082 0.00000 0.00179 0.00179 2.64928 R40 2.61949 -0.00026 0.00000 -0.00054 -0.00054 2.61895 R41 2.05012 0.00004 0.00000 0.00010 0.00010 2.05022 R42 2.04894 -0.00002 0.00000 -0.00005 -0.00005 2.04889 R43 2.63717 0.00060 0.00000 0.00131 0.00131 2.63848 R44 2.63889 0.00009 0.00000 0.00023 0.00023 2.63912 R45 2.62125 -0.00010 0.00000 -0.00022 -0.00022 2.62103 R46 2.04616 -0.00005 0.00000 -0.00015 -0.00015 2.04601 R47 2.62090 -0.00010 0.00000 -0.00023 -0.00023 2.62067 R48 2.62902 -0.00012 0.00000 -0.00028 -0.00028 2.62874 R49 2.04878 0.00007 0.00000 0.00019 0.00019 2.04896 R50 2.61794 0.00025 0.00000 0.00053 0.00053 2.61847 R51 2.04952 -0.00007 0.00000 -0.00021 -0.00021 2.04930 A1 1.56245 0.00028 0.00000 0.00067 0.00068 1.56313 A2 1.86617 -0.00129 0.00000 -0.00804 -0.00804 1.85812 A3 1.91329 -0.00047 0.00000 -0.00262 -0.00263 1.91066 A4 2.10048 0.00157 0.00000 0.00664 0.00664 2.10712 A5 2.26858 -0.00110 0.00000 -0.00400 -0.00400 2.26458 A6 1.78406 0.00208 0.00000 0.00780 0.00780 1.79186 A7 1.78362 0.00087 0.00000 0.00508 0.00508 1.78870 A8 1.96268 -0.00090 0.00000 -0.00318 -0.00317 1.95951 A9 2.01459 -0.00216 0.00000 -0.00893 -0.00892 2.00566 A10 2.11988 0.00106 0.00000 0.00437 0.00437 2.12425 A11 2.14869 0.00110 0.00000 0.00456 0.00456 2.15325 A12 1.92920 -0.00031 0.00000 -0.00132 -0.00132 1.92788 A13 2.14614 -0.00019 0.00000 -0.00152 -0.00152 2.14462 A14 2.20783 0.00051 0.00000 0.00282 0.00282 2.21064 A15 1.96903 -0.00082 0.00000 -0.00339 -0.00340 1.96563 A16 1.90734 -0.00014 0.00000 -0.00358 -0.00358 1.90376 A17 1.85098 0.00067 0.00000 0.00627 0.00628 1.85726 A18 1.92429 0.00057 0.00000 0.00222 0.00221 1.92651 A19 1.91268 0.00005 0.00000 0.00130 0.00130 1.91399 A20 1.89705 -0.00033 0.00000 -0.00275 -0.00275 1.89430 A21 1.92286 0.00007 0.00000 -0.00263 -0.00266 1.92019 A22 1.92479 -0.00066 0.00000 -0.00699 -0.00702 1.91776 A23 1.86721 0.00046 0.00000 0.00680 0.00681 1.87402 A24 1.91051 -0.00016 0.00000 -0.00365 -0.00367 1.90684 A25 1.91273 -0.00030 0.00000 0.00057 0.00058 1.91331 A26 1.92542 0.00060 0.00000 0.00615 0.00616 1.93158 A27 1.94337 0.00045 0.00000 0.00098 0.00096 1.94433 A28 1.93001 -0.00126 0.00000 -0.00985 -0.00984 1.92017 A29 1.88430 0.00040 0.00000 0.00482 0.00482 1.88912 A30 1.91188 0.00052 0.00000 0.00090 0.00089 1.91277 A31 1.90423 -0.00039 0.00000 0.00055 0.00054 1.90477 A32 1.88889 0.00028 0.00000 0.00283 0.00284 1.89173 A33 1.91977 0.00040 0.00000 0.00327 0.00327 1.92304 A34 1.93030 -0.00040 0.00000 -0.00359 -0.00359 1.92671 A35 1.93003 0.00010 0.00000 0.00094 0.00093 1.93097 A36 1.89840 -0.00008 0.00000 -0.00111 -0.00111 1.89730 A37 1.89357 -0.00002 0.00000 0.00199 0.00198 1.89555 A38 1.89092 -0.00001 0.00000 -0.00150 -0.00151 1.88941 A39 1.98123 0.00033 0.00000 0.00147 0.00146 1.98270 A40 2.13488 0.00096 0.00000 0.00385 0.00384 2.13871 A41 2.16682 -0.00129 0.00000 -0.00510 -0.00512 2.16170 A42 1.92858 -0.00017 0.00000 -0.00096 -0.00097 1.92761 A43 2.10936 -0.00024 0.00000 -0.00152 -0.00152 2.10784 A44 2.24486 0.00042 0.00000 0.00260 0.00260 2.24745 A45 1.98976 0.00047 0.00000 0.00200 0.00200 1.99176 A46 2.08812 -0.00019 0.00000 -0.00081 -0.00081 2.08731 A47 2.20517 -0.00028 0.00000 -0.00115 -0.00115 2.20402 A48 2.11742 -0.00036 0.00000 -0.00148 -0.00148 2.11594 A49 2.09288 -0.00011 0.00000 -0.00047 -0.00047 2.09240 A50 2.07288 0.00046 0.00000 0.00196 0.00196 2.07484 A51 2.10968 -0.00029 0.00000 -0.00113 -0.00113 2.10855 A52 2.09592 0.00044 0.00000 0.00242 0.00241 2.09833 A53 2.07737 -0.00015 0.00000 -0.00122 -0.00122 2.07614 A54 2.09280 -0.00051 0.00000 -0.00215 -0.00215 2.09065 A55 2.10224 -0.00031 0.00000 -0.00244 -0.00244 2.09979 A56 2.08810 0.00082 0.00000 0.00460 0.00460 2.09270 A57 2.09549 -0.00039 0.00000 -0.00164 -0.00164 2.09385 A58 2.09905 -0.00070 0.00000 -0.00288 -0.00288 2.09617 A59 2.08864 0.00110 0.00000 0.00452 0.00452 2.09316 A60 2.09396 -0.00078 0.00000 -0.00338 -0.00338 2.09058 A61 2.08830 0.00084 0.00000 0.00448 0.00448 2.09278 A62 2.10092 -0.00006 0.00000 -0.00111 -0.00111 2.09982 A63 2.10833 0.00002 0.00000 0.00020 0.00020 2.10853 A64 2.07924 0.00044 0.00000 0.00267 0.00267 2.08191 A65 2.09559 -0.00045 0.00000 -0.00288 -0.00288 2.09272 A66 2.09785 0.00074 0.00000 0.00292 0.00292 2.10076 A67 2.14187 -0.00022 0.00000 -0.00093 -0.00093 2.14094 A68 2.04331 -0.00052 0.00000 -0.00195 -0.00195 2.04136 A69 2.09565 0.00002 0.00000 0.00015 0.00015 2.09579 A70 2.08370 0.00034 0.00000 0.00211 0.00211 2.08580 A71 2.10382 -0.00036 0.00000 -0.00222 -0.00223 2.10159 A72 2.07330 -0.00051 0.00000 -0.00200 -0.00200 2.07130 A73 2.07598 0.00009 0.00000 0.00040 0.00040 2.07638 A74 2.13390 0.00041 0.00000 0.00160 0.00160 2.13550 A75 2.06467 -0.00030 0.00000 -0.00146 -0.00146 2.06322 A76 2.09623 0.00051 0.00000 0.00301 0.00301 2.09923 A77 2.12229 -0.00022 0.00000 -0.00155 -0.00155 2.12074 A78 2.08201 0.00006 0.00000 0.00026 0.00026 2.08227 A79 2.12203 -0.00031 0.00000 -0.00184 -0.00184 2.12019 A80 2.07914 0.00024 0.00000 0.00159 0.00159 2.08073 A81 2.08501 -0.00038 0.00000 -0.00156 -0.00156 2.08344 A82 2.05134 0.00005 0.00000 0.00016 0.00015 2.05149 A83 2.14683 0.00033 0.00000 0.00140 0.00140 2.14824 A84 3.13970 0.00009 0.00000 0.00504 0.00504 3.14475 A85 3.14462 -0.00012 0.00000 -0.00678 -0.00678 3.13785 D1 -0.00051 -0.00003 0.00000 -0.00266 -0.00267 -0.00318 D2 3.11788 0.00009 0.00000 0.00757 0.00760 3.12548 D3 0.00734 0.00002 0.00000 0.00173 0.00173 0.00907 D4 -3.10684 -0.00007 0.00000 -0.00223 -0.00223 -3.10906 D5 1.18463 0.00073 0.00000 0.04709 0.04710 1.23173 D6 -0.92626 0.00132 0.00000 0.05790 0.05788 -0.86838 D7 -3.02059 0.00069 0.00000 0.05033 0.05034 -2.97025 D8 0.00424 -0.00000 0.00000 -0.00055 -0.00055 0.00369 D9 3.10604 -0.00003 0.00000 -0.00021 -0.00021 3.10583 D10 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-0.00146 -0.00146 0.01106 D29 3.13718 0.00003 0.00000 0.00095 0.00095 3.13813 D30 0.87210 0.00080 0.00000 0.05747 0.05747 0.92957 D31 2.99152 -0.00008 0.00000 0.04475 0.04475 3.03627 D32 -1.17788 0.00037 0.00000 0.05040 0.05040 -1.12748 D33 3.00990 0.00047 0.00000 0.05207 0.05207 3.06197 D34 -1.15386 -0.00041 0.00000 0.03935 0.03935 -1.11451 D35 0.95993 0.00004 0.00000 0.04500 0.04500 1.00493 D36 -1.18590 0.00045 0.00000 0.05087 0.05087 -1.13502 D37 0.93352 -0.00043 0.00000 0.03815 0.03815 0.97167 D38 3.04731 0.00002 0.00000 0.04380 0.04380 3.09111 D39 -1.03546 -0.00038 0.00000 -0.01763 -0.01761 -1.05307 D40 1.09441 -0.00029 0.00000 -0.02266 -0.02263 1.07177 D41 -3.12537 -0.00043 0.00000 -0.02195 -0.02194 3.13588 D42 3.12948 0.00005 0.00000 -0.00753 -0.00754 3.12194 D43 -1.02384 0.00015 0.00000 -0.01256 -0.01256 -1.03641 D44 1.03957 0.00001 0.00000 -0.01185 -0.01187 1.02770 D45 1.02339 0.00015 0.00000 -0.00978 -0.00979 1.01361 D46 -3.12993 0.00025 0.00000 -0.01481 -0.01481 3.13845 D47 -1.06652 0.00011 0.00000 -0.01410 -0.01411 -1.08063 D48 -0.02646 0.00001 0.00000 0.02374 0.02375 -0.00271 D49 3.13485 -0.00002 0.00000 0.02142 0.02144 -3.12690 D50 2.05804 0.00020 0.00000 0.02486 0.02486 2.08290 D51 -1.06383 0.00017 0.00000 0.02255 0.02254 -1.04129 D52 -2.12039 0.00018 0.00000 0.02460 0.02459 -2.09580 D53 1.04093 0.00015 0.00000 0.02228 0.02227 1.06320 D54 0.99931 -0.00034 0.00000 0.00149 0.00149 1.00081 D55 3.09667 -0.00043 0.00000 -0.00007 -0.00008 3.09659 D56 -1.09185 -0.00063 0.00000 -0.00368 -0.00368 -1.09554 D57 -1.14101 0.00060 0.00000 0.01268 0.01269 -1.12832 D58 0.95634 0.00051 0.00000 0.01112 0.01112 0.96746 D59 3.05101 0.00030 0.00000 0.00751 0.00751 3.05852 D60 3.07737 0.00018 0.00000 0.00840 0.00841 3.08577 D61 -1.10847 0.00009 0.00000 0.00684 0.00684 -1.10163 D62 0.98620 -0.00011 0.00000 0.00323 0.00323 0.98943 D63 2.35453 0.00008 0.00000 0.02356 0.02356 2.37808 D64 -0.81278 0.00024 0.00000 0.03500 0.03500 -0.77778 D65 -1.78041 0.00016 0.00000 0.01882 0.01883 -1.76158 D66 1.33547 0.00031 0.00000 0.03027 0.03027 1.36574 D67 0.29392 0.00016 0.00000 0.02166 0.02166 0.31558 D68 -2.87338 0.00031 0.00000 0.03311 0.03310 -2.84028 D69 -0.01264 -0.00002 0.00000 -0.00059 -0.00059 -0.01323 D70 -3.13596 -0.00006 0.00000 -0.00319 -0.00320 -3.13915 D71 3.09882 0.00006 0.00000 0.00368 0.00369 3.10251 D72 -0.02449 0.00003 0.00000 0.00107 0.00108 -0.02341 D73 2.85707 0.00000 0.00000 0.00123 0.00123 2.85830 D74 -0.28821 0.00004 0.00000 0.00311 0.00311 -0.28510 D75 -0.30373 0.00005 0.00000 0.00400 0.00399 -0.29974 D76 2.83417 0.00008 0.00000 0.00588 0.00588 2.84005 D77 3.12519 0.00005 0.00000 0.00258 0.00257 3.12777 D78 -0.03912 0.00012 0.00000 0.00574 0.00574 -0.03338 D79 -0.01275 0.00002 0.00000 0.00072 0.00071 -0.01204 D80 3.10612 0.00008 0.00000 0.00388 0.00388 3.11000 D81 -3.12825 -0.00006 0.00000 -0.00289 -0.00289 -3.13114 D82 0.00643 -0.00008 0.00000 -0.00400 -0.00400 0.00243 D83 0.00974 -0.00003 0.00000 -0.00106 -0.00106 0.00868 D84 -3.13876 -0.00005 0.00000 -0.00217 -0.00217 -3.14093 D85 0.00640 0.00001 0.00000 0.00046 0.00046 0.00685 D86 3.13742 0.00003 0.00000 0.00135 0.00135 3.13877 D87 -3.11272 -0.00007 0.00000 -0.00272 -0.00272 -3.11543 D88 0.01831 -0.00004 0.00000 -0.00182 -0.00182 0.01649 D89 3.14157 -0.00003 0.00000 -0.00118 -0.00118 3.14039 D90 0.00312 -0.00003 0.00000 -0.00130 -0.00130 0.00182 D91 0.01045 -0.00004 0.00000 -0.00203 -0.00203 0.00843 D92 -3.12799 -0.00004 0.00000 -0.00215 -0.00215 -3.13014 D93 3.13867 0.00002 0.00000 0.00084 0.00084 3.13950 D94 -0.00060 0.00005 0.00000 0.00229 0.00229 0.00170 D95 -0.00608 0.00002 0.00000 0.00096 0.00096 -0.00512 D96 3.13784 0.00005 0.00000 0.00242 0.00242 3.14026 D97 -0.00044 0.00001 0.00000 0.00023 0.00023 -0.00021 D98 -3.13505 0.00003 0.00000 0.00132 0.00132 -3.13374 D99 3.13881 -0.00003 0.00000 -0.00123 -0.00123 3.13758 D100 0.00419 -0.00000 0.00000 -0.00014 -0.00014 0.00405 D101 -3.12465 -0.00003 0.00000 -0.00206 -0.00207 -3.12671 D102 0.00978 0.00011 0.00000 0.00427 0.00428 0.01405 D103 -0.00169 -0.00000 0.00000 0.00013 0.00013 -0.00156 D104 3.13274 0.00014 0.00000 0.00647 0.00648 3.13921 D105 -0.01481 0.00008 0.00000 0.00365 0.00365 -0.01116 D106 3.12358 0.00004 0.00000 0.00201 0.00201 3.12559 D107 -3.13726 0.00003 0.00000 0.00136 0.00136 -3.13590 D108 0.00113 -0.00000 0.00000 -0.00029 -0.00029 0.00085 D109 -3.14030 -0.00002 0.00000 -0.00087 -0.00087 -3.14117 D110 0.00112 0.00000 0.00000 0.00006 0.00006 0.00118 D111 0.00855 -0.00017 0.00000 -0.00730 -0.00729 0.00126 D112 -3.13322 -0.00014 0.00000 -0.00637 -0.00636 -3.13958 D113 3.14153 0.00002 0.00000 0.00083 0.00083 -3.14082 D114 -0.00172 0.00004 0.00000 0.00155 0.00156 -0.00017 D115 0.00011 -0.00000 0.00000 -0.00010 -0.00009 0.00001 D116 3.14004 0.00001 0.00000 0.00063 0.00063 3.14067 D117 -0.00069 -0.00000 0.00000 -0.00006 -0.00006 -0.00074 D118 -3.14108 -0.00001 0.00000 -0.00056 -0.00056 3.14155 D119 -3.14060 -0.00002 0.00000 -0.00080 -0.00079 -3.14139 D120 0.00220 -0.00003 0.00000 -0.00130 -0.00130 0.00091 D121 3.13851 -0.00003 0.00000 -0.00136 -0.00137 3.13714 D122 0.00006 0.00000 0.00000 0.00025 0.00025 0.00031 D123 -0.00426 -0.00002 0.00000 -0.00088 -0.00088 -0.00514 D124 3.14047 0.00001 0.00000 0.00074 0.00074 3.14122 Item Value Threshold Converged? Maximum Force 0.004115 0.000002 NO RMS Force 0.000624 0.000001 NO Maximum Displacement 0.193613 0.000006 NO RMS Displacement 0.048888 0.000004 NO Predicted change in Energy=-3.202573D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.983913 7.934213 6.677932 2 9 0 -1.980465 10.859154 2.809493 3 9 0 2.374598 9.349594 -0.047122 4 8 0 1.054737 8.397133 4.468822 5 7 0 1.103196 11.173672 5.109731 6 7 0 2.093916 10.900307 5.986956 7 7 0 2.717759 12.561154 4.588298 8 7 0 -0.494176 7.380553 6.479333 9 7 0 3.800605 4.282016 11.972220 10 6 0 3.036693 11.757150 5.635566 11 6 0 1.494865 12.162625 4.284183 12 6 0 -0.124369 10.411874 5.121568 13 6 0 -0.072071 9.178825 4.176274 14 6 0 -1.373018 8.328750 4.364251 15 6 0 -1.385491 7.110625 3.431556 16 6 0 -1.487362 7.871702 5.792131 17 6 0 -2.192598 7.250671 8.037253 18 6 0 -0.867789 7.028113 7.758706 19 6 0 3.006660 4.749004 11.262136 20 6 0 0.128123 6.452183 8.672853 21 6 0 -0.102246 6.392350 10.055706 22 6 0 0.835556 5.832850 10.907552 23 6 0 2.035631 5.325824 10.386567 24 6 0 2.281707 5.389284 9.007856 25 6 0 1.334338 5.947817 8.164516 26 6 0 0.061174 9.647025 2.730126 27 6 0 1.171635 9.278255 1.968338 28 6 0 1.295440 9.721731 0.660003 29 6 0 0.346198 10.534678 0.058953 30 6 0 -0.765017 10.911463 0.806152 31 6 0 -0.886490 10.466208 2.112666 32 1 0 3.983427 11.806523 6.157088 33 1 0 0.864330 12.555906 3.498950 34 1 0 0.883197 7.977152 5.332286 35 1 0 -2.233016 8.964123 4.135544 36 1 0 -2.739335 7.033142 8.943647 37 1 0 -1.014876 6.802564 10.475732 38 1 0 0.650198 5.793184 11.975633 39 1 0 3.210309 4.998249 8.605536 40 1 0 1.519438 5.991288 7.097091 41 1 0 1.933019 8.645718 2.407014 42 1 0 0.477421 10.862513 -0.966199 43 1 0 -1.539380 11.545731 0.388915 44 1 0 -0.952998 11.066483 4.846788 45 1 0 -0.271228 10.079665 6.150715 46 1 0 -0.501980 6.492620 3.606926 47 1 0 -2.277749 6.504776 3.608318 48 1 0 -1.387965 7.426573 2.385395 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.952475 0.000000 3 F 8.714545 5.422693 0.000000 4 O 4.626571 4.245865 4.800308 0.000000 5 N 5.445899 3.859920 5.615769 2.849962 0.000000 6 N 5.921107 5.167063 6.236472 3.106526 1.351213 7 N 7.634410 5.304174 5.649690 4.485419 2.191760 8 N 2.558276 5.270431 7.396053 2.733994 4.337644 9 N 9.348675 12.674189 13.121678 8.987489 10.092804 10 C 7.207571 5.827946 6.207063 4.071751 2.086949 11 C 6.608249 3.993953 5.239015 3.795621 1.346463 12 C 4.091218 2.998473 5.838547 2.423953 1.444782 13 C 4.035613 2.886791 4.883895 1.402257 2.496400 14 C 2.846711 3.031370 5.877666 2.430968 3.844601 15 C 3.711093 3.846093 5.590389 2.947157 5.051553 16 C 1.740177 4.250194 7.155122 2.913674 4.252020 17 C 1.714982 6.355755 9.519552 4.959160 5.901066 18 C 2.543044 6.356857 8.765460 4.048909 5.299765 19 C 8.188251 11.560818 12.225557 7.954116 9.096792 20 C 3.982573 7.631940 9.459365 4.723909 5.994920 21 C 4.700075 8.717089 10.814212 6.047399 6.984039 22 C 6.074023 9.938423 11.607800 6.934034 7.887378 23 C 6.764133 10.205822 11.187827 6.739050 7.931693 24 C 6.295392 9.300821 9.883587 5.581706 7.074137 25 C 4.980261 7.986577 8.949035 4.442463 6.057615 26 C 5.271760 2.375678 3.626776 2.360606 3.013135 27 C 6.423030 3.625261 2.348252 2.653764 3.669557 28 C 7.597602 4.079901 1.342793 4.039753 4.684568 29 C 7.852576 3.617198 2.351613 4.951573 5.147011 30 C 6.947324 2.343806 3.608975 4.800887 4.698911 31 C 5.625996 1.355269 4.067703 3.687940 3.666300 32 H 7.988110 6.904484 6.864186 4.801188 3.129406 33 H 6.802569 3.383367 5.013579 4.274611 2.135941 34 H 4.094771 4.782361 5.748556 0.975387 3.211802 35 H 2.843993 2.326658 6.234853 3.352891 4.118430 36 H 2.450554 7.269257 10.599632 6.023248 6.827001 37 H 4.425045 8.726941 11.344882 6.550490 7.237871 38 H 6.771736 10.798266 12.655759 7.955904 8.734727 39 H 7.120670 9.741071 9.721168 5.771595 7.402461 40 H 4.922481 7.370816 7.940358 3.593304 5.565964 41 H 6.551580 4.514050 2.590987 2.254822 3.792604 42 H 8.887548 4.505226 2.594785 5.995902 6.115991 43 H 7.394692 2.554436 4.509144 5.769641 5.422891 44 H 4.157983 2.291122 6.162058 3.361442 2.075709 45 H 3.498511 3.833126 6.778391 2.723576 2.041946 46 H 4.203482 4.678508 5.457936 2.606415 5.171776 47 H 3.458972 4.437016 6.565026 3.927715 5.956813 48 H 4.607670 3.509064 4.875657 3.354019 5.260099 6 7 8 9 10 6 N 0.000000 7 N 2.259167 0.000000 8 N 4.396512 6.382097 0.000000 9 N 9.085040 11.146254 7.630064 0.000000 10 C 1.321546 1.358275 5.686262 9.829261 0.000000 11 C 2.202668 1.321659 5.625227 11.248394 2.089948 12 C 2.430689 3.602981 3.342033 9.995600 3.473654 13 C 3.306595 4.403756 2.952293 9.987649 4.294381 14 C 4.611475 5.890492 2.478913 10.051051 5.728500 15 C 5.744391 6.919753 3.186887 10.384583 6.782593 16 C 4.694248 6.412739 1.303800 8.890554 5.965593 17 C 5.991474 8.012997 2.308381 7.759855 7.309031 18 C 5.186972 7.315885 1.378621 6.862117 6.489722 19 C 8.154701 10.278777 6.485068 1.163033 8.987397 20 C 5.555555 7.791619 2.461840 5.392827 6.769606 21 C 6.457518 8.712010 3.731032 4.833092 7.627035 22 C 7.174598 9.420495 4.875725 3.511427 8.230199 23 C 7.101749 9.297055 5.088056 2.592096 8.058293 24 C 6.287486 8.435541 4.250188 3.510064 7.245141 25 C 5.463139 7.644567 2.869850 4.832802 6.560636 26 C 4.038526 4.359173 4.416091 11.321792 4.663466 27 C 4.430682 4.475725 5.169649 11.487016 4.803324 28 C 5.513895 5.051417 6.522917 12.799712 5.650763 29 C 6.191076 5.499625 7.202500 13.890812 6.311245 30 C 5.917292 5.399614 6.687725 13.765012 6.204145 31 C 4.907279 4.848522 5.361245 12.546868 5.428510 32 H 2.102481 2.152321 6.304124 9.511435 1.082002 33 H 3.231572 2.149862 6.124744 12.201445 3.149968 34 H 3.230985 4.993216 1.889128 8.139658 4.360952 35 H 5.089094 6.136269 3.320332 10.942586 6.149870 36 H 6.859832 8.905496 3.351758 7.714386 8.162239 37 H 6.826800 9.041891 4.071413 5.637507 8.024359 38 H 8.001955 10.230002 5.834264 3.494095 9.025558 39 H 6.552678 8.577782 4.890739 3.492277 7.384688 40 H 5.065658 7.133944 2.523157 5.647320 6.138671 41 H 4.233798 4.550215 4.906699 10.678152 4.617646 42 H 7.138686 6.225506 8.276713 14.891245 7.136774 43 H 6.704884 6.065405 7.452137 14.678214 6.965091 44 H 3.257497 3.971815 4.057315 10.926917 4.125146 45 H 2.508820 4.187240 2.728168 9.169650 3.744553 46 H 5.641890 6.939518 3.006527 9.663185 6.659794 47 H 6.640035 7.911711 3.491539 10.575533 7.742122 48 H 6.096028 6.933518 4.190621 11.345338 6.992503 11 12 13 14 15 11 C 0.000000 12 C 2.527501 0.000000 13 C 3.371943 1.554581 0.000000 14 C 4.788503 2.544023 1.565383 0.000000 15 C 5.877596 3.917246 2.560689 1.534245 0.000000 16 C 5.438714 2.959709 2.514480 1.503598 2.482323 17 C 7.197931 4.772001 4.808489 3.914704 4.677978 18 C 6.634580 4.353964 4.253533 3.670046 4.358790 19 C 10.292674 8.920651 8.905691 8.920593 9.283654 20 C 7.330591 5.324897 5.262497 4.933454 5.495067 21 C 8.316088 6.364180 6.506387 6.144686 6.785426 22 C 9.185301 7.440868 7.571620 7.343167 7.902928 23 C 9.180053 7.632412 7.606297 7.543523 7.953726 24 C 8.295201 6.791085 6.576099 6.600041 6.892494 25 C 7.328479 5.595995 5.321980 5.238381 5.581264 26 C 3.286153 2.517620 1.525880 2.542660 3.003027 27 C 3.713113 3.592712 2.536075 3.621770 3.657666 28 C 4.374062 4.732623 3.811693 4.773104 4.656906 29 C 4.671425 5.085920 4.354954 5.133947 5.108555 30 C 4.332340 4.391222 3.852263 4.438484 4.660913 31 C 3.642001 3.104395 2.564978 3.142462 3.639836 32 H 3.134889 4.459970 5.222594 6.633300 7.635788 33 H 1.081126 2.864836 3.569354 4.860382 5.892141 34 H 4.357848 2.643380 1.921697 2.480165 3.083924 35 H 4.914225 2.741280 2.171967 1.093436 2.156236 36 H 8.121001 5.732553 5.869080 4.951393 5.676447 37 H 8.565298 6.518220 6.798431 6.309335 7.060643 38 H 10.022058 8.301232 8.533125 8.273791 8.881494 39 H 8.540793 7.250203 6.918786 7.077261 7.235578 40 H 6.782216 5.113352 4.607001 4.615023 4.809124 41 H 4.010534 3.836789 2.726696 3.855013 3.797197 42 H 5.503816 6.134014 5.438913 6.185287 6.073496 43 H 4.975973 5.068125 4.700992 5.116634 5.380661 44 H 2.740454 1.091167 2.188349 2.811483 4.223594 45 H 3.307832 1.091363 2.179356 2.733330 4.177392 46 H 6.049383 4.218682 2.779330 2.168784 1.092372 47 H 6.833788 4.710879 3.512567 2.171832 1.092896 48 H 5.860571 4.242091 2.830055 2.174861 1.092832 16 17 18 19 20 16 C 0.000000 17 C 2.433847 0.000000 18 C 2.227764 1.371947 0.000000 19 C 7.737470 6.609878 5.699098 0.000000 20 C 3.594911 2.535215 1.469421 4.229797 0.000000 21 C 4.720710 3.029924 2.503290 3.717708 1.403187 22 C 5.976655 4.406648 3.774290 2.452375 2.424441 23 C 6.324699 5.205980 4.270045 1.429070 2.800730 24 C 5.541585 4.942290 3.763703 2.453018 2.424852 25 C 4.158310 3.762035 2.486179 3.718745 1.402765 26 C 3.863368 6.244005 5.745284 10.269454 6.747406 27 C 4.865188 7.229170 6.538406 10.500291 7.350246 28 C 6.124160 8.526217 7.894728 11.834759 8.732602 29 C 6.581999 8.993523 8.547278 12.886559 9.534862 30 C 5.884039 8.229715 7.964231 12.709408 9.086685 31 C 4.542132 6.866318 6.610492 11.469779 7.757440 32 H 6.748744 7.901525 6.995189 8.764939 7.061260 33 H 5.721092 7.621451 7.190427 11.216254 8.035340 34 H 2.417050 4.159944 3.139131 7.077652 3.749007 35 H 2.119826 4.261559 4.328889 9.798456 5.698419 36 H 3.493233 1.080644 2.215129 6.603721 2.938223 37 H 4.827258 2.744815 2.730336 4.583480 2.163235 38 H 6.864772 5.071153 4.648850 2.674379 3.408108 39 H 6.183858 5.881136 4.633396 2.676027 3.408568 40 H 3.778852 4.031024 2.685441 4.593768 2.152024 41 H 4.874128 7.118038 6.253141 9.733975 6.879679 42 H 7.647244 10.061637 9.624769 13.903389 10.605863 43 H 6.534213 8.796096 8.670278 13.604739 9.866530 44 H 3.374292 5.126022 4.979454 9.835961 6.090924 45 H 2.546108 3.905623 3.500498 8.080045 4.436134 46 H 2.765495 4.802148 4.202124 8.599592 5.105122 47 H 2.694853 4.492112 4.414475 9.465127 5.607182 48 H 3.437130 5.711556 5.413116 10.260537 6.540648 21 22 23 24 25 21 C 0.000000 22 C 1.384974 0.000000 23 C 2.411942 1.403097 0.000000 24 C 2.790584 2.428363 1.401936 0.000000 25 C 2.416192 2.790385 2.411679 1.385889 0.000000 26 C 8.017714 9.056373 9.010679 7.903734 6.696094 27 C 8.680826 9.586100 9.339956 8.118569 7.036399 28 C 10.065662 10.970285 10.699436 9.456716 8.400099 29 C 10.830284 11.833797 11.689566 10.502578 9.365675 30 C 10.315808 11.418950 11.437978 10.346252 9.120888 31 C 8.961207 10.088779 10.169551 9.129965 7.872282 32 H 7.823376 8.255953 7.980092 7.225212 6.735865 33 H 9.050676 10.004383 10.054118 9.149725 8.102793 34 H 5.078720 5.973599 5.822663 4.707728 3.513297 35 H 6.797243 8.067285 8.398443 7.543316 6.169014 36 H 2.932836 4.251760 5.272310 5.283677 4.287166 37 H 1.085169 2.133286 3.390325 3.875497 3.404573 38 H 2.147391 1.084771 2.159394 3.410668 3.875122 39 H 3.875504 3.411054 2.158529 1.084930 2.148359 40 H 3.397662 3.874585 3.395578 2.143475 1.084227 41 H 8.229366 9.020853 8.643234 7.368654 6.386385 42 H 11.908012 12.900067 12.726674 11.519264 10.404734 43 H 11.048508 12.203239 12.305324 11.260048 10.002743 44 H 7.050116 8.205041 8.519168 7.746509 6.514597 45 H 5.373435 6.472087 6.772226 6.056435 4.868820 46 H 6.461935 7.451404 7.332421 6.175459 4.943733 47 H 6.805458 7.963853 8.120334 7.154576 5.840917 48 H 7.845786 8.950483 8.952815 7.840537 6.557125 26 27 28 29 30 26 C 0.000000 27 C 1.396222 0.000000 28 C 2.411308 1.386989 0.000000 29 C 2.829193 2.430164 1.386796 0.000000 30 C 2.446032 2.787233 2.383759 1.391069 0.000000 31 C 1.396562 2.380744 2.724940 2.396236 1.385636 32 H 5.638401 5.643043 6.464486 7.213479 7.209810 33 H 3.114119 3.630456 4.034604 4.023358 3.551074 34 H 3.199286 3.618316 5.004371 5.885350 5.640273 35 H 2.775764 4.048100 5.010326 5.073223 4.126985 36 H 7.299526 8.306092 9.598265 10.035889 9.228116 37 H 8.321253 9.126096 10.497983 11.148564 10.509341 38 H 10.033864 10.609598 11.995553 12.828930 12.367575 39 H 8.127030 8.156411 9.439784 10.578245 10.564077 40 H 5.878888 6.101576 7.443285 8.458976 8.306790 41 H 2.147282 1.082703 2.148572 3.405813 3.869853 42 H 3.913245 3.406364 2.148271 1.084265 2.165012 43 H 3.412936 3.871128 3.381815 2.164835 1.084445 44 H 2.742929 3.999663 4.938927 4.989398 4.047975 45 H 3.463827 4.496264 5.721056 6.139855 5.431396 46 H 3.322077 3.639467 4.726758 5.444792 5.238292 47 H 4.014413 4.720166 5.639951 5.976889 5.436854 48 H 2.673809 3.186568 3.930063 4.252055 3.876407 31 32 33 34 35 31 C 0.000000 32 H 6.470694 0.000000 33 H 3.058430 4.166058 0.000000 34 H 4.437695 4.995578 4.932186 0.000000 35 H 2.856821 7.128117 4.785364 3.480961 0.000000 36 H 7.866465 8.703195 8.551727 5.201521 5.206044 37 H 9.131245 8.286937 9.236224 5.606904 6.808391 38 H 11.021645 9.007004 10.845939 6.997004 8.935030 39 H 9.425482 7.276346 9.418016 5.000349 8.083241 40 H 7.117435 6.385280 7.514652 2.731848 5.629335 41 H 3.369044 5.315818 4.198094 3.179044 4.521620 42 H 3.390681 7.995276 4.791120 6.939803 6.080965 43 H 2.136107 7.990071 4.058398 6.560530 4.602506 44 H 2.800031 5.160702 2.708824 3.626470 2.562076 45 H 4.102901 4.591751 3.801725 2.534380 3.025551 46 H 4.262636 7.406738 6.216261 2.664473 3.063373 47 H 4.457075 8.591104 6.819149 3.889927 2.515622 48 H 3.092772 7.890594 5.711646 3.761048 2.478143 36 37 38 39 40 36 H 0.000000 37 H 2.318234 0.000000 38 H 4.713742 2.457849 0.000000 39 H 6.297093 4.960381 4.306233 0.000000 40 H 4.757349 4.300712 4.959334 2.473981 0.000000 41 H 8.195051 8.785870 10.066829 7.304600 5.404985 42 H 11.100299 12.232249 13.900322 11.553198 9.477936 43 H 9.746117 11.158701 13.120140 11.530045 9.230809 44 H 6.020224 7.061859 9.011013 8.263461 6.077368 45 H 4.813868 5.477059 7.290584 6.630841 4.562558 46 H 5.811929 6.894898 8.476554 6.403150 4.064322 47 H 5.381261 6.988913 8.893323 7.573678 5.182068 48 H 6.707582 8.122939 9.939553 8.107468 5.719537 41 42 43 44 45 41 H 0.000000 42 H 4.290864 0.000000 43 H 4.953822 2.524006 0.000000 44 H 4.487950 5.989867 4.521742 0.000000 45 H 4.574954 7.198874 6.079136 1.771679 0.000000 46 H 3.464800 6.400677 6.079945 4.760347 4.403521 47 H 4.874149 6.892535 6.026688 4.908965 4.823871 48 H 3.537755 5.149615 4.579992 4.415495 4.739581 46 47 48 46 H 0.000000 47 H 1.775811 0.000000 48 H 1.774648 1.771148 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2300379 0.0728125 0.0658005 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3123.3106378760 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-53453.chk" B after Tr= 0.037481 -0.014769 0.019382 Rot= 0.999999 0.000594 0.000405 -0.000715 Ang= 0.12 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 3731 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 3731 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= 40384683. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 757. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 2326 249. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 124. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2449 93. Error on total polarization charges = 0.00934 SCF Done: E(RAPF) = -1794.20695841 A.U. after 10 cycles NFock= 10 Conv=0.97D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000857624 -0.000418883 -0.000455746 2 9 -0.000004119 -0.000535606 -0.000186051 3 9 0.000737826 -0.000272222 -0.000403645 4 8 0.002362543 0.002165931 -0.002924350 5 7 0.002432325 0.000639711 0.000946266 6 7 -0.000379208 -0.001152033 0.001096498 7 7 0.000648612 0.001257857 -0.000560509 8 7 -0.000901935 -0.000957445 0.001036687 9 7 -0.000106044 -0.000168844 0.000154029 10 6 -0.002197976 -0.000139186 -0.001403498 11 6 -0.000042641 -0.000421356 0.000457544 12 6 -0.000328969 -0.000147946 -0.000396725 13 6 -0.000248039 0.000176878 0.000096499 14 6 0.000526856 0.000006167 -0.000494601 15 6 -0.000237898 -0.000007540 -0.000091617 16 6 -0.002330357 0.001075239 0.000130289 17 6 0.000429663 0.000039120 -0.000181907 18 6 0.000161856 -0.000271628 0.000797485 19 6 0.000367542 0.000268308 -0.000225510 20 6 0.000178096 -0.000093245 -0.000014224 21 6 -0.000112378 0.000086259 -0.000263242 22 6 0.000370026 -0.000196934 0.000067955 23 6 -0.000485850 0.000024360 0.000070258 24 6 0.000308563 -0.000191190 0.000216441 25 6 -0.000414962 0.000256087 0.000086773 26 6 -0.000007386 -0.000381908 0.000280753 27 6 -0.000094373 -0.000182566 0.000091279 28 6 -0.001110021 0.000408730 0.000774322 29 6 0.000423125 -0.000140199 -0.000283014 30 6 -0.000082929 -0.000020242 0.000102612 31 6 -0.000460197 0.000027197 0.000215366 32 1 -0.000199044 -0.000059038 -0.000084107 33 1 0.000277495 0.000234751 0.000061332 34 1 -0.000568142 -0.001231520 0.001658629 35 1 -0.000127860 0.000141807 -0.000145109 36 1 -0.000006959 0.000052500 -0.000099327 37 1 0.000020370 -0.000047577 -0.000015518 38 1 0.000002422 0.000001475 -0.000075595 39 1 -0.000090409 0.000027943 0.000031592 40 1 0.000086015 -0.000127640 0.000048146 41 1 0.000073315 -0.000055454 0.000037568 42 1 -0.000107676 0.000036874 0.000043651 43 1 0.000031496 0.000005518 -0.000046247 44 1 0.000343724 0.000270042 0.000010958 45 1 0.000179434 0.000058641 -0.000202518 46 1 -0.000060123 0.000000204 -0.000009805 47 1 -0.000085614 -0.000083277 -0.000012683 48 1 -0.000027818 0.000041877 0.000062612 ------------------------------------------------------------------- Cartesian Forces: Max 0.002924350 RMS 0.000651630 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002479043 RMS 0.000523295 Search for a local minimum. Step number 2 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 DE= -1.70D-04 DEPred=-3.20D-04 R= 5.29D-01 TightC=F SS= 1.41D+00 RLast= 2.03D-01 DXNew= 5.0454D-01 6.0972D-01 Trust test= 5.29D-01 RLast= 2.03D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Eigenvalues --- 0.00222 0.00252 0.00313 0.00488 0.00733 Eigenvalues --- 0.01080 0.01168 0.01269 0.01360 0.01478 Eigenvalues --- 0.01690 0.01694 0.01705 0.01716 0.01791 Eigenvalues --- 0.01992 0.02064 0.02069 0.02131 0.02138 Eigenvalues --- 0.02159 0.02173 0.02174 0.02174 0.02202 Eigenvalues --- 0.02204 0.02210 0.02219 0.02231 0.02233 Eigenvalues --- 0.02246 0.02256 0.02260 0.02261 0.02345 Eigenvalues --- 0.02458 0.02509 0.02544 0.04188 0.04379 Eigenvalues --- 0.04654 0.05152 0.05387 0.05570 0.05610 Eigenvalues --- 0.05833 0.06541 0.07207 0.09563 0.12749 Eigenvalues --- 0.15395 0.15995 0.15997 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16004 0.16400 Eigenvalues --- 0.17277 0.17576 0.18650 0.21985 0.22105 Eigenvalues --- 0.22368 0.22859 0.23432 0.23529 0.23669 Eigenvalues --- 0.23819 0.24463 0.24524 0.24719 0.24992 Eigenvalues --- 0.24997 0.24997 0.24999 0.25000 0.25000 Eigenvalues --- 0.25000 0.25938 0.27231 0.29028 0.29214 Eigenvalues --- 0.30423 0.31126 0.33070 0.33865 0.34396 Eigenvalues --- 0.34490 0.34518 0.34550 0.34580 0.34803 Eigenvalues --- 0.35331 0.35414 0.35423 0.35450 0.35486 Eigenvalues --- 0.35499 0.35666 0.35795 0.35827 0.35921 Eigenvalues --- 0.36050 0.38704 0.40968 0.41599 0.42347 Eigenvalues --- 0.42853 0.43074 0.44763 0.45363 0.45607 Eigenvalues --- 0.46622 0.46627 0.46884 0.46901 0.47444 Eigenvalues --- 0.47688 0.48011 0.48127 0.48910 0.51713 Eigenvalues --- 0.52281 0.53615 0.54193 0.56432 0.58950 Eigenvalues --- 0.61888 0.63874 1.26074 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 2 1 RFO step: Lambda=-4.11667493D-04. DidBck=F Rises=F RFO-DIIS coefs: 0.94042 0.05958 Iteration 1 RMS(Cart)= 0.05253719 RMS(Int)= 0.00052814 Iteration 2 RMS(Cart)= 0.00091168 RMS(Int)= 0.00000651 Iteration 3 RMS(Cart)= 0.00000023 RMS(Int)= 0.00000651 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28846 -0.00090 0.00009 -0.00268 -0.00259 3.28587 R2 3.24085 0.00016 0.00014 -0.00112 -0.00099 3.23986 R3 2.56109 -0.00025 0.00016 -0.00187 -0.00170 2.55938 R4 2.53751 0.00088 -0.00031 0.00402 0.00370 2.54122 R5 2.64988 0.00066 -0.00029 0.00370 0.00341 2.65329 R6 1.84321 0.00210 -0.00014 0.00403 0.00389 1.84710 R7 2.55342 -0.00105 -0.00015 0.00020 0.00005 2.55347 R8 2.54445 0.00020 0.00029 -0.00248 -0.00220 2.54225 R9 2.73024 0.00064 -0.00032 0.00414 0.00382 2.73406 R10 2.49736 0.00000 -0.00003 0.00028 0.00025 2.49761 R11 2.56677 0.00000 -0.00004 0.00040 0.00036 2.56713 R12 2.49757 -0.00070 -0.00040 0.00310 0.00270 2.50027 R13 2.46382 0.00109 -0.00007 0.00182 0.00176 2.46558 R14 2.60522 0.00028 -0.00006 0.00093 0.00088 2.60609 R15 2.19781 0.00009 -0.00006 0.00066 0.00060 2.19841 R16 2.04469 -0.00022 -0.00007 0.00024 0.00017 2.04486 R17 2.04303 -0.00012 0.00002 -0.00045 -0.00042 2.04261 R18 2.93773 0.00036 0.00002 0.00066 0.00068 2.93842 R19 2.06201 -0.00010 0.00010 -0.00119 -0.00109 2.06092 R20 2.06238 -0.00023 0.00005 -0.00096 -0.00091 2.06147 R21 2.95815 0.00176 0.00018 0.00273 0.00291 2.96105 R22 2.88350 -0.00099 -0.00012 -0.00103 -0.00115 2.88235 R23 2.89930 0.00007 -0.00000 0.00017 0.00017 2.89947 R24 2.84139 0.00157 0.00003 0.00298 0.00301 2.84439 R25 2.06629 0.00021 0.00009 -0.00042 -0.00033 2.06597 R26 2.06428 -0.00005 -0.00003 0.00022 0.00019 2.06447 R27 2.06527 0.00011 0.00006 -0.00031 -0.00025 2.06502 R28 2.06515 -0.00005 -0.00001 -0.00003 -0.00004 2.06512 R29 2.59260 -0.00048 -0.00003 -0.00044 -0.00047 2.59213 R30 2.04212 -0.00009 -0.00004 0.00017 0.00014 2.04226 R31 2.77680 0.00020 0.00002 0.00016 0.00018 2.77699 R32 2.70055 0.00009 0.00012 -0.00104 -0.00092 2.69964 R33 2.65164 -0.00012 -0.00013 0.00109 0.00096 2.65260 R34 2.65084 -0.00016 -0.00015 0.00125 0.00110 2.65194 R35 2.61722 0.00023 0.00002 0.00015 0.00016 2.61739 R36 2.05067 -0.00004 0.00004 -0.00047 -0.00043 2.05025 R37 2.65147 -0.00030 -0.00013 0.00078 0.00066 2.65212 R38 2.04992 -0.00007 0.00001 -0.00022 -0.00021 2.04971 R39 2.64928 -0.00017 -0.00011 0.00077 0.00066 2.64994 R40 2.61895 0.00026 0.00003 0.00006 0.00009 2.61904 R41 2.05022 -0.00010 -0.00001 -0.00013 -0.00013 2.05009 R42 2.04889 -0.00004 0.00000 -0.00010 -0.00010 2.04879 R43 2.63848 -0.00035 -0.00008 0.00022 0.00015 2.63862 R44 2.63912 -0.00007 -0.00001 0.00003 0.00001 2.63913 R45 2.62103 -0.00023 0.00001 -0.00047 -0.00046 2.62057 R46 2.04601 0.00010 0.00001 0.00010 0.00011 2.04612 R47 2.62067 -0.00010 0.00001 -0.00026 -0.00025 2.62042 R48 2.62874 0.00020 0.00002 0.00015 0.00016 2.62890 R49 2.04896 -0.00004 -0.00001 0.00003 0.00001 2.04898 R50 2.61847 0.00005 -0.00003 0.00039 0.00036 2.61884 R51 2.04930 -0.00000 0.00001 -0.00012 -0.00011 2.04919 A1 1.56313 0.00063 -0.00004 0.00193 0.00189 1.56502 A2 1.85812 -0.00004 0.00048 -0.00474 -0.00426 1.85386 A3 1.91066 0.00089 0.00016 0.00080 0.00096 1.91162 A4 2.10712 -0.00033 -0.00040 0.00302 0.00262 2.10974 A5 2.26458 -0.00056 0.00024 -0.00367 -0.00343 2.26115 A6 1.79186 -0.00161 -0.00046 -0.00011 -0.00058 1.79128 A7 1.78870 -0.00141 -0.00030 -0.00101 -0.00131 1.78739 A8 1.95951 0.00092 0.00019 0.00096 0.00115 1.96066 A9 2.00566 0.00182 0.00053 0.00020 0.00073 2.00639 A10 2.12425 -0.00096 -0.00026 -0.00038 -0.00064 2.12362 A11 2.15325 -0.00086 -0.00027 0.00017 -0.00011 2.15315 A12 1.92788 0.00032 0.00008 0.00013 0.00021 1.92808 A13 2.14462 0.00018 0.00009 0.00010 0.00018 2.14480 A14 2.21064 -0.00050 -0.00017 -0.00027 -0.00045 2.21020 A15 1.96563 0.00089 0.00020 0.00074 0.00094 1.96657 A16 1.90376 -0.00051 0.00021 -0.00309 -0.00288 1.90087 A17 1.85726 -0.00038 -0.00037 0.00074 0.00036 1.85762 A18 1.92651 0.00017 -0.00013 0.00393 0.00380 1.93031 A19 1.91399 -0.00039 -0.00008 -0.00149 -0.00156 1.91242 A20 1.89430 0.00018 0.00016 -0.00104 -0.00088 1.89342 A21 1.92019 -0.00077 0.00016 -0.00205 -0.00189 1.91830 A22 1.91776 0.00189 0.00042 0.00765 0.00807 1.92583 A23 1.87402 -0.00072 -0.00041 -0.00186 -0.00225 1.87177 A24 1.90684 -0.00010 0.00022 -0.00059 -0.00038 1.90646 A25 1.91331 0.00119 -0.00003 0.00183 0.00179 1.91510 A26 1.93158 -0.00152 -0.00037 -0.00500 -0.00537 1.92621 A27 1.94433 -0.00052 -0.00006 0.00224 0.00215 1.94648 A28 1.92017 0.00248 0.00059 0.00935 0.00992 1.93009 A29 1.88912 -0.00080 -0.00029 -0.00427 -0.00455 1.88458 A30 1.91277 -0.00095 -0.00005 0.00111 0.00101 1.91378 A31 1.90477 0.00045 -0.00003 -0.00399 -0.00402 1.90075 A32 1.89173 -0.00067 -0.00017 -0.00482 -0.00498 1.88675 A33 1.92304 0.00005 -0.00019 0.00213 0.00194 1.92498 A34 1.92671 0.00006 0.00021 -0.00183 -0.00162 1.92509 A35 1.93097 -0.00010 -0.00006 0.00007 0.00001 1.93098 A36 1.89730 -0.00004 0.00007 -0.00071 -0.00064 1.89665 A37 1.89555 0.00003 -0.00012 0.00130 0.00118 1.89673 A38 1.88941 0.00000 0.00009 -0.00098 -0.00089 1.88852 A39 1.98270 -0.00103 -0.00009 -0.00176 -0.00187 1.98082 A40 2.13871 -0.00051 -0.00023 0.00063 0.00037 2.13908 A41 2.16170 0.00154 0.00031 0.00096 0.00123 2.16293 A42 1.92761 0.00019 0.00006 -0.00031 -0.00026 1.92735 A43 2.10784 -0.00016 0.00009 -0.00131 -0.00121 2.10662 A44 2.24745 -0.00003 -0.00015 0.00160 0.00145 2.24890 A45 1.99176 -0.00070 -0.00012 -0.00080 -0.00093 1.99083 A46 2.08731 0.00054 0.00005 0.00101 0.00107 2.08837 A47 2.20402 0.00016 0.00007 -0.00020 -0.00013 2.20389 A48 2.11594 -0.00016 0.00009 -0.00127 -0.00118 2.11476 A49 2.09240 0.00032 0.00003 0.00057 0.00060 2.09301 A50 2.07484 -0.00016 -0.00012 0.00070 0.00058 2.07542 A51 2.10855 0.00008 0.00007 -0.00041 -0.00034 2.10821 A52 2.09833 -0.00004 -0.00014 0.00128 0.00113 2.09946 A53 2.07614 -0.00005 0.00007 -0.00084 -0.00077 2.07537 A54 2.09065 0.00003 0.00013 -0.00118 -0.00105 2.08960 A55 2.09979 -0.00002 0.00015 -0.00146 -0.00132 2.09848 A56 2.09270 -0.00000 -0.00027 0.00264 0.00237 2.09507 A57 2.09385 0.00011 0.00010 -0.00065 -0.00055 2.09330 A58 2.09617 -0.00008 0.00017 -0.00184 -0.00167 2.09451 A59 2.09316 -0.00003 -0.00027 0.00248 0.00221 2.09537 A60 2.09058 -0.00000 0.00020 -0.00195 -0.00174 2.08884 A61 2.09278 0.00001 -0.00027 0.00259 0.00232 2.09510 A62 2.09982 -0.00000 0.00007 -0.00064 -0.00058 2.09924 A63 2.10853 0.00008 -0.00001 0.00037 0.00036 2.10888 A64 2.08191 0.00010 -0.00016 0.00199 0.00183 2.08374 A65 2.09272 -0.00018 0.00017 -0.00236 -0.00219 2.09053 A66 2.10076 -0.00027 -0.00017 0.00101 0.00082 2.10159 A67 2.14094 -0.00002 0.00006 -0.00050 -0.00046 2.14048 A68 2.04136 0.00029 0.00012 -0.00035 -0.00025 2.04111 A69 2.09579 -0.00016 -0.00001 -0.00049 -0.00050 2.09529 A70 2.08580 0.00008 -0.00013 0.00150 0.00138 2.08718 A71 2.10159 0.00007 0.00013 -0.00101 -0.00088 2.10071 A72 2.07130 -0.00019 0.00012 -0.00165 -0.00153 2.06978 A73 2.07638 -0.00001 -0.00002 0.00021 0.00019 2.07657 A74 2.13550 0.00020 -0.00010 0.00143 0.00134 2.13684 A75 2.06322 -0.00011 0.00009 -0.00108 -0.00100 2.06222 A76 2.09923 0.00017 -0.00018 0.00232 0.00214 2.10138 A77 2.12074 -0.00006 0.00009 -0.00124 -0.00115 2.11959 A78 2.08227 -0.00004 -0.00002 0.00014 0.00013 2.08240 A79 2.12019 -0.00004 0.00011 -0.00129 -0.00118 2.11900 A80 2.08073 0.00008 -0.00009 0.00115 0.00105 2.08178 A81 2.08344 -0.00007 0.00009 -0.00108 -0.00099 2.08245 A82 2.05149 0.00025 -0.00001 0.00075 0.00073 2.05223 A83 2.14824 -0.00018 -0.00008 0.00035 0.00027 2.14850 A84 3.14475 -0.00033 -0.00030 -0.01002 -0.01032 3.13443 A85 3.13785 0.00032 0.00040 0.00830 0.00870 3.14655 D1 -0.00318 0.00020 0.00016 0.00796 0.00811 0.00494 D2 3.12548 -0.00017 -0.00045 -0.00600 -0.00645 3.11903 D3 0.00907 -0.00014 -0.00010 -0.00550 -0.00560 0.00347 D4 -3.10906 -0.00006 0.00013 -0.00464 -0.00451 -3.11358 D5 1.23173 0.00026 -0.00281 0.04021 0.03740 1.26913 D6 -0.86838 -0.00034 -0.00345 0.03739 0.03394 -0.83444 D7 -2.97025 0.00084 -0.00300 0.04016 0.03716 -2.93309 D8 0.00369 -0.00004 0.00003 -0.00191 -0.00188 0.00181 D9 3.10583 0.00003 0.00001 0.00165 0.00168 3.10751 D10 -0.00399 -0.00004 -0.00013 0.00095 0.00081 -0.00318 D11 -3.13641 0.00010 -0.00032 0.00620 0.00588 -3.13053 D12 -3.10147 -0.00013 -0.00009 -0.00325 -0.00334 -3.10481 D13 0.04929 0.00001 -0.00028 0.00200 0.00173 0.05102 D14 -1.58728 0.00030 -0.00047 0.01275 0.01227 -1.57501 D15 2.55071 -0.00016 -0.00060 0.00944 0.00884 2.55955 D16 0.51032 0.00009 -0.00070 0.01183 0.01113 0.52145 D17 1.50592 0.00042 -0.00051 0.01728 0.01677 1.52270 D18 -0.63927 -0.00004 -0.00063 0.01397 0.01334 -0.62592 D19 -2.67966 0.00021 -0.00073 0.01636 0.01564 -2.66402 D20 -0.00233 0.00010 0.00008 0.00234 0.00241 0.00008 D21 3.13256 0.00001 0.00001 0.00026 0.00027 3.13284 D22 0.00004 -0.00012 -0.00015 -0.00180 -0.00195 -0.00191 D23 -3.13473 -0.00003 -0.00009 0.00032 0.00023 -3.13450 D24 0.00236 0.00009 0.00017 0.00045 0.00061 0.00298 D25 3.13435 -0.00005 0.00036 -0.00505 -0.00469 3.12966 D26 -0.00370 -0.00020 -0.00017 -0.00809 -0.00825 -0.01196 D27 -3.13217 0.00019 0.00046 0.00609 0.00655 -3.12562 D28 0.01106 0.00009 0.00009 0.00375 0.00384 0.01490 D29 3.13813 0.00009 -0.00006 0.00486 0.00480 -3.14025 D30 0.92957 -0.00097 -0.00342 0.00337 -0.00005 0.92952 D31 3.03627 0.00082 -0.00267 0.01115 0.00848 3.04475 D32 -1.12748 -0.00036 -0.00300 0.00575 0.00275 -1.12473 D33 3.06197 -0.00088 -0.00310 0.00275 -0.00035 3.06163 D34 -1.11451 0.00092 -0.00234 0.01054 0.00819 -1.10632 D35 1.00493 -0.00026 -0.00268 0.00514 0.00245 1.00738 D36 -1.13502 -0.00080 -0.00303 0.00297 -0.00006 -1.13508 D37 0.97167 0.00100 -0.00227 0.01076 0.00848 0.98015 D38 3.09111 -0.00019 -0.00261 0.00536 0.00274 3.09386 D39 -1.05307 0.00028 0.00105 0.02485 0.02589 -1.02718 D40 1.07177 0.00042 0.00135 0.03417 0.03554 1.10731 D41 3.13588 0.00056 0.00131 0.03115 0.03246 -3.11484 D42 3.12194 0.00011 0.00045 0.02298 0.02342 -3.13783 D43 -1.03641 0.00025 0.00075 0.03230 0.03307 -1.00334 D44 1.02770 0.00038 0.00071 0.02929 0.02999 1.05769 D45 1.01361 -0.00035 0.00058 0.02426 0.02482 1.03843 D46 3.13845 -0.00021 0.00088 0.03358 0.03447 -3.11027 D47 -1.08063 -0.00008 0.00084 0.03056 0.03140 -1.04924 D48 -0.00271 0.00028 -0.00142 -0.03251 -0.03392 -0.03663 D49 -3.12690 0.00006 -0.00128 -0.04360 -0.04487 3.11142 D50 2.08290 -0.00040 -0.00148 -0.03503 -0.03651 2.04639 D51 -1.04129 -0.00062 -0.00134 -0.04612 -0.04746 -1.08875 D52 -2.09580 -0.00071 -0.00146 -0.03777 -0.03924 -2.13504 D53 1.06320 -0.00093 -0.00133 -0.04886 -0.05019 1.01301 D54 1.00081 0.00105 -0.00009 0.01114 0.01105 1.01185 D55 3.09659 0.00107 0.00000 0.01045 0.01045 3.10705 D56 -1.09554 0.00104 0.00022 0.00809 0.00831 -1.08723 D57 -1.12832 -0.00108 -0.00076 -0.00292 -0.00367 -1.13199 D58 0.96746 -0.00106 -0.00066 -0.00360 -0.00426 0.96320 D59 3.05852 -0.00109 -0.00045 -0.00596 -0.00641 3.05211 D60 3.08577 0.00002 -0.00050 0.00465 0.00415 3.08992 D61 -1.10163 0.00004 -0.00041 0.00397 0.00356 -1.09807 D62 0.98943 0.00002 -0.00019 0.00161 0.00141 0.99084 D63 2.37808 -0.00002 -0.00140 0.00735 0.00594 2.38402 D64 -0.77778 -0.00044 -0.00209 -0.00808 -0.01018 -0.78796 D65 -1.76158 0.00033 -0.00112 0.01705 0.01594 -1.74564 D66 1.36574 -0.00010 -0.00180 0.00162 -0.00018 1.36556 D67 0.31558 -0.00007 -0.00129 0.01001 0.00873 0.32432 D68 -2.84028 -0.00050 -0.00197 -0.00542 -0.00739 -2.84767 D69 -0.01323 0.00007 0.00004 0.00230 0.00233 -0.01090 D70 -3.13915 0.00007 0.00019 0.00109 0.00128 -3.13787 D71 3.10251 -0.00002 -0.00022 0.00131 0.00108 3.10359 D72 -0.02341 -0.00002 -0.00006 0.00010 0.00003 -0.02338 D73 2.85830 -0.00000 -0.00007 0.00039 0.00032 2.85862 D74 -0.28510 -0.00001 -0.00019 0.00136 0.00117 -0.28393 D75 -0.29974 -0.00001 -0.00024 0.00164 0.00141 -0.29833 D76 2.84005 -0.00002 -0.00035 0.00261 0.00225 2.84230 D77 3.12777 0.00003 -0.00015 0.00227 0.00212 3.12988 D78 -0.03338 0.00002 -0.00034 0.00395 0.00361 -0.02977 D79 -0.01204 0.00003 -0.00004 0.00132 0.00127 -0.01076 D80 3.11000 0.00003 -0.00023 0.00300 0.00277 3.11277 D81 -3.13114 -0.00002 0.00017 -0.00233 -0.00216 -3.13330 D82 0.00243 -0.00004 0.00024 -0.00355 -0.00331 -0.00088 D83 0.00868 -0.00002 0.00006 -0.00139 -0.00133 0.00735 D84 -3.14093 -0.00005 0.00013 -0.00261 -0.00249 3.13977 D85 0.00685 -0.00001 -0.00003 0.00006 0.00004 0.00689 D86 3.13877 -0.00001 -0.00008 0.00031 0.00023 3.13900 D87 -3.11543 -0.00000 0.00016 -0.00162 -0.00146 -3.11689 D88 0.01649 -0.00001 0.00011 -0.00137 -0.00126 0.01522 D89 3.14039 -0.00003 0.00007 -0.00167 -0.00160 3.13879 D90 0.00182 -0.00002 0.00008 -0.00140 -0.00132 0.00050 D91 0.00843 -0.00002 0.00012 -0.00189 -0.00177 0.00665 D92 -3.13014 -0.00001 0.00013 -0.00162 -0.00149 -3.13163 D93 3.13950 0.00004 -0.00005 0.00159 0.00154 3.14105 D94 0.00170 0.00003 -0.00014 0.00222 0.00209 0.00378 D95 -0.00512 0.00002 -0.00006 0.00132 0.00126 -0.00386 D96 3.14026 0.00002 -0.00014 0.00195 0.00181 -3.14112 D97 -0.00021 -0.00000 -0.00001 0.00008 0.00007 -0.00014 D98 -3.13374 0.00002 -0.00008 0.00129 0.00121 -3.13253 D99 3.13758 0.00001 0.00007 -0.00055 -0.00047 3.13711 D100 0.00405 0.00002 0.00001 0.00066 0.00067 0.00473 D101 -3.12671 -0.00003 0.00012 -0.00374 -0.00362 -3.13033 D102 0.01405 -0.00011 -0.00026 -0.00265 -0.00291 0.01115 D103 -0.00156 0.00017 -0.00001 0.00673 0.00672 0.00517 D104 3.13921 0.00010 -0.00039 0.00782 0.00743 -3.13654 D105 -0.01116 -0.00020 -0.00022 -0.00194 -0.00216 -0.01332 D106 3.12559 0.00007 -0.00012 0.00506 0.00494 3.13053 D107 -3.13590 -0.00041 -0.00008 -0.01269 -0.01277 3.13451 D108 0.00085 -0.00013 0.00002 -0.00568 -0.00567 -0.00482 D109 -3.14117 -0.00007 0.00005 -0.00302 -0.00297 3.13905 D110 0.00118 -0.00009 -0.00000 -0.00335 -0.00335 -0.00217 D111 0.00126 0.00001 0.00043 -0.00412 -0.00368 -0.00243 D112 -3.13958 -0.00002 0.00038 -0.00445 -0.00407 3.13953 D113 -3.14082 -0.00006 -0.00005 -0.00186 -0.00192 3.14045 D114 -0.00017 0.00002 -0.00009 0.00141 0.00131 0.00115 D115 0.00001 -0.00004 0.00001 -0.00154 -0.00153 -0.00152 D116 3.14067 0.00004 -0.00004 0.00173 0.00170 -3.14082 D117 -0.00074 0.00008 0.00000 0.00270 0.00271 0.00197 D118 3.14155 0.00013 0.00003 0.00412 0.00415 -3.13748 D119 -3.14139 -0.00000 0.00005 -0.00061 -0.00056 3.14124 D120 0.00091 0.00005 0.00008 0.00081 0.00089 0.00179 D121 3.13714 0.00028 0.00008 0.00785 0.00793 -3.13811 D122 0.00031 0.00001 -0.00002 0.00097 0.00095 0.00126 D123 -0.00514 0.00023 0.00005 0.00646 0.00652 0.00138 D124 3.14122 -0.00004 -0.00004 -0.00042 -0.00046 3.14075 Item Value Threshold Converged? Maximum Force 0.002479 0.000002 NO RMS Force 0.000523 0.000001 NO Maximum Displacement 0.245579 0.000006 NO RMS Displacement 0.052383 0.000004 NO Predicted change in Energy=-2.114885D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.971877 7.929157 6.657413 2 9 0 -2.033436 10.770386 2.826081 3 9 0 2.356355 9.479548 -0.084340 4 8 0 1.099544 8.389906 4.416801 5 7 0 1.151584 11.157451 5.100146 6 7 0 2.170756 10.868124 5.938850 7 7 0 2.738436 12.573405 4.568745 8 7 0 -0.482735 7.372879 6.486447 9 7 0 3.739988 4.285364 12.044147 10 6 0 3.095970 11.741741 5.581628 11 6 0 1.508491 12.171956 4.291920 12 6 0 -0.073693 10.388564 5.127521 13 6 0 -0.038974 9.170829 4.161208 14 6 0 -1.339242 8.318801 4.357662 15 6 0 -1.356967 7.096670 3.430156 16 6 0 -1.466766 7.870070 5.788736 17 6 0 -2.196532 7.249536 8.027205 18 6 0 -0.869687 7.023101 7.763082 19 6 0 2.963855 4.754061 11.315227 20 6 0 0.115221 6.447226 8.689262 21 6 0 -0.132069 6.390930 10.069854 22 6 0 0.795821 5.833934 10.934242 23 6 0 2.002122 5.326432 10.427355 24 6 0 2.265400 5.384462 9.051227 25 6 0 1.327356 5.940587 8.195879 26 6 0 0.062406 9.659927 2.720042 27 6 0 1.177496 9.341490 1.942337 28 6 0 1.268135 9.801318 0.637189 29 6 0 0.279996 10.578699 0.052296 30 6 0 -0.838987 10.900224 0.813750 31 6 0 -0.927164 10.440112 2.117989 32 1 0 4.058132 11.784090 6.074963 33 1 0 0.848839 12.584601 3.541631 34 1 0 0.930866 7.929983 5.262623 35 1 0 -2.197558 8.954000 4.123061 36 1 0 -2.754495 7.036368 8.927864 37 1 0 -1.049989 6.800229 10.478511 38 1 0 0.596454 5.797295 11.999794 39 1 0 3.197761 4.991688 8.659627 40 1 0 1.525648 5.978602 7.130670 41 1 0 1.968417 8.734722 2.365000 42 1 0 0.384537 10.919969 -0.971546 43 1 0 -1.644892 11.501680 0.407965 44 1 0 -0.909297 11.046421 4.885894 45 1 0 -0.195067 10.037778 6.153310 46 1 0 -0.478896 6.471976 3.609715 47 1 0 -2.254068 6.498629 3.608163 48 1 0 -1.356557 7.408089 2.382656 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.861312 0.000000 3 F 8.731838 5.422829 0.000000 4 O 4.670021 4.244130 4.798663 0.000000 5 N 5.463505 3.932626 5.580836 2.851135 0.000000 6 N 5.966618 5.232028 6.183963 3.099305 1.351238 7 N 7.651094 5.390596 5.600815 4.495633 2.192126 8 N 2.556267 5.229341 7.461482 2.796673 4.349231 9 N 9.345761 12.663359 13.266280 9.055143 10.106659 10 C 7.246507 5.903167 6.145546 4.071528 2.086590 11 C 6.608373 4.081462 5.207647 3.806145 1.345301 12 C 4.097404 3.046803 5.821936 2.424096 1.446803 13 C 4.046567 2.884272 4.884423 1.404062 2.499140 14 C 2.847134 2.972863 5.893739 2.440539 3.848822 15 C 3.703533 3.784006 5.640794 2.946247 5.056840 16 C 1.738807 4.184528 7.190250 2.956075 4.258730 17 C 1.714460 6.282888 9.565505 5.019918 5.920249 18 C 2.542173 6.306381 8.833091 4.116263 5.316917 19 C 8.185926 11.542733 12.355136 8.017687 9.105765 20 C 3.981796 7.594954 9.549541 4.795499 6.011822 21 C 4.698446 8.675660 10.901351 6.121256 7.004675 22 C 6.072625 9.905329 11.710462 7.007302 7.905888 23 C 6.762196 10.183404 11.307943 6.806341 7.943761 24 C 6.295624 9.286582 10.011822 5.645336 7.083715 25 C 4.980431 7.965966 9.063394 4.509156 6.068782 26 C 5.263585 2.374219 3.627574 2.359576 3.015590 27 C 6.437695 3.623924 2.348656 2.652275 3.642821 28 C 7.597749 4.078077 1.344754 4.038066 4.665905 29 C 7.824469 3.616986 2.353310 4.950896 5.155134 30 C 6.893828 2.343724 3.610415 4.800164 4.733047 31 C 5.576030 1.354367 4.068714 3.687197 3.705270 32 H 8.038705 6.977824 6.792934 4.798253 3.129052 33 H 6.780791 3.480072 5.006158 4.292347 2.134803 34 H 4.144495 4.774067 5.746580 0.977444 3.239084 35 H 2.841270 2.237934 6.222262 3.357881 4.126335 36 H 2.449342 7.189894 10.644704 6.085668 6.847787 37 H 4.423678 8.676924 11.417344 6.625095 7.263547 38 H 6.768963 10.761272 12.754706 8.029726 8.754689 39 H 7.120535 9.735966 9.864371 5.826832 7.407657 40 H 4.925075 7.359195 8.062447 3.655275 5.575251 41 H 6.593955 4.513463 2.589310 2.254713 3.744043 42 H 8.855026 4.504546 2.598079 5.995560 6.124557 43 H 7.319795 2.555981 4.510140 5.769387 5.473147 44 H 4.136405 2.362777 6.150024 3.363415 2.074960 45 H 3.522936 3.871275 6.762370 2.721573 2.043597 46 H 4.198428 4.637565 5.543481 2.611765 5.180108 47 H 3.443775 4.348360 6.616378 3.934150 5.960629 48 H 4.599382 3.458299 4.915560 3.336786 5.266236 6 7 8 9 10 6 N 0.000000 7 N 2.259962 0.000000 8 N 4.422399 6.410849 0.000000 9 N 9.114268 11.206086 7.632310 0.000000 10 C 1.321679 1.358465 5.719509 9.888199 0.000000 11 C 2.202487 1.323087 5.640219 11.281620 2.090101 12 C 2.434293 3.604696 3.332920 9.981630 3.476214 13 C 3.305106 4.411079 2.972589 10.014442 4.295935 14 C 4.617282 5.896921 2.481954 10.057298 5.734607 15 C 5.741275 6.932773 3.190844 10.396308 6.784848 16 C 4.716188 6.425999 1.304729 8.893288 5.987595 17 C 6.043890 8.041047 2.307867 7.756572 7.360117 18 C 5.230327 7.350389 1.379084 6.860891 6.538405 19 C 8.180232 10.329955 6.484929 1.163350 9.039872 20 C 5.597707 7.835176 2.463083 5.391459 6.824525 21 C 6.512562 8.759280 3.732023 4.829500 7.693867 22 C 7.224089 9.471736 4.877083 3.506861 8.297189 23 C 7.133405 9.347945 5.088537 2.591914 8.113801 24 C 6.306060 8.485122 4.252546 3.512833 7.289922 25 C 5.485082 7.690352 2.872289 4.834224 6.604217 26 C 4.033064 4.366600 4.439997 11.373191 4.661023 27 C 4.391958 4.447452 5.223096 11.583494 4.763002 28 C 5.482738 5.030247 6.570897 12.909473 5.617268 29 C 6.189528 5.515532 7.228923 13.977914 6.313152 30 C 5.943587 5.449539 6.689437 13.814673 6.238966 31 C 4.937538 4.898344 5.356198 12.577433 5.465953 32 H 2.102310 2.152511 6.344097 9.589748 1.082095 33 H 3.231163 2.150736 6.132461 12.228199 3.149857 34 H 3.259952 5.030919 1.950993 8.195332 4.395332 35 H 5.103246 6.137000 3.320566 10.945054 6.157950 36 H 6.919151 8.934931 3.351813 7.710872 8.219840 37 H 6.894164 9.088843 4.072626 5.632019 8.098579 38 H 8.057715 10.282229 5.834733 3.488510 9.098180 39 H 6.556667 8.627209 4.892733 3.499697 7.419411 40 H 5.073857 7.178143 2.528365 5.649125 6.170836 41 H 4.167104 4.492762 4.984886 10.799127 4.545354 42 H 7.137705 6.242557 8.303954 14.989506 7.139416 43 H 6.749166 6.137935 7.439458 14.713017 7.021409 44 H 3.259943 3.967143 4.029719 10.888908 4.124279 45 H 2.516462 4.188758 2.701003 9.125616 3.749831 46 H 5.636634 6.964079 3.014503 9.680903 6.666223 47 H 6.641058 7.921535 3.490910 10.582678 7.746463 48 H 6.087717 6.944670 4.195939 11.360923 6.988488 11 12 13 14 15 11 C 0.000000 12 C 2.526266 0.000000 13 C 3.379127 1.554942 0.000000 14 C 4.791734 2.545234 1.566922 0.000000 15 C 5.891690 3.919746 2.563918 1.534335 0.000000 16 C 5.440481 2.953078 2.525750 1.505189 2.484572 17 C 7.204843 4.771594 4.826216 3.917119 4.675585 18 C 6.649466 4.348118 4.275081 3.673718 4.360860 19 C 10.318435 8.902923 8.927755 8.923661 9.291483 20 C 7.351894 5.315622 5.286309 4.937713 5.499755 21 C 8.336439 6.356976 6.530590 6.148421 6.788521 22 C 9.208630 7.430930 7.596430 7.347412 7.908243 23 C 9.205891 7.617246 7.629552 7.547195 7.961030 24 C 8.324301 6.775535 6.599924 6.605554 6.902871 25 C 7.355519 5.582317 5.346016 5.243907 5.590548 26 C 3.297310 2.519006 1.525272 2.538708 3.014825 27 C 3.693459 3.578720 2.536201 3.635060 3.698151 28 C 4.362884 4.723182 3.811137 4.778933 4.691157 29 C 4.692769 5.091086 4.355111 5.124963 5.119972 30 C 4.384703 4.410906 3.851792 4.412858 4.645526 31 C 3.695629 3.128634 2.564118 3.112218 3.617335 32 H 3.135339 4.462860 5.222822 6.639955 7.634802 33 H 1.080902 2.861589 3.581330 4.863194 5.915690 34 H 4.389790 2.659327 1.921823 2.474576 3.047380 35 H 4.911064 2.752765 2.169782 1.093262 2.153227 36 H 8.126456 5.732933 5.886509 4.953213 5.672874 37 H 8.583425 6.516318 6.822772 6.313044 7.061262 38 H 10.043876 8.291984 8.557332 8.276901 8.884983 39 H 8.572442 7.232183 6.940998 7.082442 7.247335 40 H 6.812961 5.100810 4.632068 4.623169 4.822172 41 H 3.967258 3.812733 2.728768 3.883852 3.856935 42 H 5.525832 6.139298 5.439119 6.175593 6.084853 43 H 5.047593 5.097244 4.700922 5.081756 5.349827 44 H 2.732276 1.090592 2.190999 2.811368 4.233215 45 H 3.304784 1.090883 2.178173 2.736489 4.173211 46 H 6.074939 4.219904 2.789531 2.170342 1.092471 47 H 6.841858 4.711059 3.514705 2.170641 1.092763 48 H 5.877773 4.250089 2.829580 2.174935 1.092812 16 17 18 19 20 16 C 0.000000 17 C 2.434824 0.000000 18 C 2.229776 1.371697 0.000000 19 C 7.738347 6.608183 5.697571 0.000000 20 C 3.597251 2.535000 1.469518 4.228146 0.000000 21 C 4.721995 3.028469 2.502981 3.716859 1.403694 22 C 5.978410 4.405561 3.774161 2.451866 2.424723 23 C 6.326141 5.204589 4.268995 1.428585 2.799561 24 C 5.545373 4.943274 3.764734 2.451722 2.425645 25 C 4.162254 3.762923 2.487197 3.717029 1.403346 26 C 3.867666 6.251301 5.766620 10.313250 6.779072 27 C 4.894076 7.265394 6.591431 10.587098 7.417964 28 C 6.143927 8.551483 7.941481 11.931922 8.798581 29 C 6.579862 8.989754 8.568562 12.960830 9.575666 30 C 5.858876 8.197828 7.957779 12.748253 9.097439 31 C 4.513387 6.834464 6.598965 11.491753 7.759595 32 H 6.776871 7.968328 7.056923 8.836239 7.131845 33 H 5.712995 7.606417 7.190568 11.234743 8.043859 34 H 2.455407 4.229248 3.211965 7.131166 3.821740 35 H 2.117412 4.259993 4.329130 9.798312 5.699391 36 H 3.493913 1.080717 2.215715 6.603632 2.939267 37 H 4.828277 2.743235 2.730520 4.582340 2.164195 38 H 6.865167 5.068653 4.647784 2.676108 3.407876 39 H 6.187480 5.881857 4.634066 2.676451 3.409036 40 H 3.785892 4.034064 2.688596 4.591128 2.153630 41 H 4.926467 7.184229 6.334333 9.845970 6.975906 42 H 7.643992 10.055422 9.646366 13.986997 10.649374 43 H 6.494075 8.742874 8.646175 13.628619 9.860292 44 H 3.348896 5.093245 4.946401 9.794459 6.055397 45 H 2.539506 3.910452 3.483497 8.033793 4.406744 46 H 2.771044 4.803030 4.207958 8.612704 5.114233 47 H 2.693621 4.482757 4.410775 9.469376 5.606580 48 H 3.439033 5.708908 5.416109 10.271350 6.546958 21 22 23 24 25 21 C 0.000000 22 C 1.385061 0.000000 23 C 2.411584 1.403444 0.000000 24 C 2.792569 2.430521 1.402288 0.000000 25 C 2.417543 2.791512 2.410805 1.385937 0.000000 26 C 8.046359 9.091161 9.052312 7.950892 6.739316 27 C 8.745130 9.659347 9.423175 8.208406 7.120069 28 C 10.127512 11.045023 10.789379 9.555061 8.487788 29 C 10.865480 11.882576 11.755588 10.578406 9.430110 30 C 10.320316 11.435220 11.469981 10.388305 9.153517 31 C 8.958805 10.095141 10.187050 9.155427 7.891091 32 H 7.912213 8.346234 8.054306 7.281983 6.789841 33 H 9.052151 10.011245 10.070962 9.176290 8.126126 34 H 5.158292 6.048051 5.882220 4.755436 3.566355 35 H 6.797052 8.067671 8.398850 7.546285 6.171995 36 H 2.932208 4.251605 5.272358 5.286148 4.289294 37 H 1.084943 2.132705 3.389701 3.877285 3.406048 38 H 2.146583 1.084661 2.161059 3.413189 3.876147 39 H 3.877421 3.413586 2.160201 1.084859 2.147996 40 H 3.399536 3.875660 3.394184 2.142143 1.084175 41 H 8.322871 9.122580 8.753236 7.484522 6.497484 42 H 11.945358 12.953173 12.799968 11.603252 10.474962 43 H 11.034513 12.201759 12.321630 11.287901 10.020559 44 H 7.010786 8.164556 8.479530 7.712748 6.482913 45 H 5.351895 6.442940 6.729924 6.008757 4.824607 46 H 6.469950 7.461950 7.344926 6.190630 4.957602 47 H 6.802053 7.963359 8.123459 7.161977 5.846807 48 H 7.850286 8.957696 8.962767 7.853883 6.568905 26 27 28 29 30 26 C 0.000000 27 C 1.396299 0.000000 28 C 2.410820 1.386748 0.000000 29 C 2.829903 2.430729 1.386664 0.000000 30 C 2.446384 2.787393 2.383009 1.391155 0.000000 31 C 1.396569 2.380634 2.723998 2.396566 1.385828 32 H 5.633239 5.598478 6.425329 7.211088 7.241778 33 H 3.138025 3.630912 4.044534 4.064810 3.623150 34 H 3.195567 3.616280 5.001029 5.881057 5.634464 35 H 2.752133 4.036916 4.988014 5.034783 4.072474 36 H 7.304454 8.340967 9.620904 10.026562 9.188983 37 H 8.343209 9.180739 10.546652 11.169228 10.500576 38 H 10.065731 10.679484 12.066158 12.872632 12.378528 39 H 8.179339 8.253741 9.550682 10.668373 10.619036 40 H 5.928479 6.192659 7.539547 8.533224 8.349691 41 H 2.148240 1.082759 2.147872 3.405820 3.870050 42 H 3.913987 3.407505 2.149454 1.084273 2.164412 43 H 3.413593 3.871252 3.380754 2.164160 1.084386 44 H 2.749088 3.990742 4.933861 4.999684 4.075374 45 H 3.463581 4.483418 5.711783 6.143342 5.446958 46 H 3.353738 3.709163 4.792969 5.486011 5.249426 47 H 4.018534 4.757359 5.669247 5.976005 5.402336 48 H 2.682920 3.217662 3.957678 4.261649 3.863206 31 32 33 34 35 31 C 0.000000 32 H 6.505159 0.000000 33 H 3.127264 4.166311 0.000000 34 H 4.431901 5.029297 4.963267 0.000000 35 H 2.800489 7.138136 4.774920 3.483425 0.000000 36 H 7.829368 8.780193 8.531027 5.273938 5.203232 37 H 9.119329 8.385882 9.229562 5.692593 6.807892 38 H 11.023939 9.106512 10.847661 7.074578 8.933880 39 H 9.460093 7.318296 9.453235 5.031106 8.086397 40 H 7.144811 6.421190 7.548410 2.766089 5.635687 41 H 3.369534 5.237306 4.178454 3.181248 4.527053 42 H 3.390583 7.993453 4.832736 6.935658 6.040469 43 H 2.136877 8.044818 4.148647 6.554331 4.538507 44 H 2.833589 5.160755 2.695196 3.638724 2.572888 45 H 4.120880 4.598417 3.794327 2.550264 3.050649 46 H 4.262897 7.408146 6.255534 2.616356 3.062314 47 H 4.417757 8.594479 6.831655 3.863912 2.509414 48 H 3.073693 7.880442 5.744847 3.714685 2.475102 36 37 38 39 40 36 H 0.000000 37 H 2.316379 0.000000 38 H 4.711785 2.455800 0.000000 39 H 6.299367 4.962111 4.309584 0.000000 40 H 4.761134 4.303140 4.960307 2.471371 0.000000 41 H 8.262051 8.870293 10.165629 7.425896 5.523029 42 H 11.087569 12.252915 13.947844 11.654108 9.558511 43 H 9.682918 11.129845 13.112366 11.572433 9.260209 44 H 5.985215 7.023341 8.968176 8.232180 6.053987 45 H 4.822580 5.469916 7.265643 6.576924 4.515861 46 H 5.812022 6.900309 8.485576 6.419554 4.081511 47 H 5.370178 6.981580 8.890266 7.583575 5.192758 48 H 6.703144 8.124429 9.944760 8.122879 5.735344 41 42 43 44 45 41 H 0.000000 42 H 4.291447 0.000000 43 H 4.953992 2.521908 0.000000 44 H 4.469910 5.999966 4.560724 0.000000 45 H 4.553011 7.202623 6.103605 1.770263 0.000000 46 H 3.557903 6.443455 6.075251 4.768587 4.389235 47 H 4.937099 6.890879 5.970165 4.911559 4.821083 48 H 3.579905 5.159010 4.554122 4.438885 4.741535 46 47 48 46 H 0.000000 47 H 1.775373 0.000000 48 H 1.775463 1.770454 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2317937 0.0724158 0.0651517 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.5441875945 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-53453.chk" B after Tr= 0.021121 0.004352 -0.006046 Rot= 1.000000 -0.000084 0.000510 -0.000386 Ang= -0.07 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 3731 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 3731 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= 40406700. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 594. Iteration 1 A*A^-1 deviation from orthogonality is 3.11D-15 for 2249 833. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 594. Iteration 1 A^-1*A deviation from orthogonality is 2.15D-15 for 2807 2688. Error on total polarization charges = 0.00935 SCF Done: E(RAPF) = -1794.20691033 A.U. after 10 cycles NFock= 10 Conv=0.82D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000070626 0.000561134 -0.000205052 2 9 0.000020117 0.001042529 0.000164102 3 9 -0.000490884 0.000105514 0.000244038 4 8 -0.000819612 -0.000691147 0.001259210 5 7 0.001043192 -0.000311689 0.001053005 6 7 -0.000339317 -0.001346965 0.000855419 7 7 -0.000502007 0.000511574 -0.000688714 8 7 0.000082618 0.000028998 -0.000798403 9 7 -0.000168601 0.000326626 -0.000566999 10 6 -0.002313170 0.000163011 -0.001221614 11 6 0.001434543 0.000703271 0.000435123 12 6 0.001197340 0.000038118 -0.000401382 13 6 -0.000889115 -0.000065411 0.000020811 14 6 0.000219655 0.000045648 0.000546363 15 6 0.000123681 0.000005244 0.000171227 16 6 -0.000151734 -0.000697627 0.000081206 17 6 -0.000035485 -0.000132457 -0.000207865 18 6 0.000586296 -0.000138858 -0.000175256 19 6 0.000253115 -0.000611835 0.001145965 20 6 0.000344913 -0.000071756 0.000027464 21 6 0.000322366 -0.000204053 -0.000659999 22 6 0.000450895 -0.000124782 -0.000539150 23 6 0.000113790 0.000122296 -0.000211037 24 6 -0.000589440 0.000166243 0.000532675 25 6 -0.000640679 0.000231501 0.000188110 26 6 -0.000274562 -0.000890295 -0.000413939 27 6 0.000015488 0.000129584 0.000312321 28 6 0.000332285 0.000056227 -0.000148581 29 6 0.000251354 -0.000160822 -0.000106782 30 6 0.000010460 -0.000065893 0.000175603 31 6 0.000041541 -0.000000466 -0.000134390 32 1 -0.000235316 -0.000050923 -0.000124379 33 1 0.000203426 0.000137238 -0.000259181 34 1 0.000433543 0.000917956 -0.000055487 35 1 0.000211004 -0.000131037 0.000140865 36 1 0.000071090 -0.000013607 -0.000116354 37 1 -0.000097043 0.000116210 -0.000078916 38 1 0.000248665 -0.000095149 0.000019104 39 1 -0.000011324 0.000016676 0.000225421 40 1 -0.000146347 0.000122880 -0.000005326 41 1 0.000017166 0.000006603 0.000059933 42 1 0.000058034 -0.000028170 0.000079918 43 1 -0.000064194 0.000000714 0.000049697 44 1 -0.000385134 0.000402640 -0.000575638 45 1 0.000194136 -0.000006553 0.000044653 46 1 -0.000089009 -0.000004258 -0.000155705 47 1 -0.000134050 -0.000155553 -0.000004556 48 1 0.000166934 0.000040872 0.000022472 ------------------------------------------------------------------- Cartesian Forces: Max 0.002313170 RMS 0.000478057 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002001244 RMS 0.000451585 Search for a local minimum. Step number 3 out of a maximum of 270 All quantities printed in internal 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= 4.81D-05 DEPred=-2.11D-04 R=-2.27D-01 Trust test=-2.27D-01 RLast= 1.64D-01 DXMaxT set to 2.52D-01 ITU= -1 1 0 Eigenvalues --- 0.00206 0.00287 0.00314 0.00599 0.00777 Eigenvalues --- 0.01057 0.01167 0.01253 0.01445 0.01532 Eigenvalues --- 0.01690 0.01702 0.01705 0.01792 0.01810 Eigenvalues --- 0.02000 0.02062 0.02069 0.02131 0.02138 Eigenvalues --- 0.02169 0.02172 0.02173 0.02175 0.02200 Eigenvalues --- 0.02204 0.02210 0.02227 0.02233 0.02244 Eigenvalues --- 0.02255 0.02260 0.02260 0.02342 0.02455 Eigenvalues --- 0.02498 0.02532 0.02556 0.04178 0.04453 Eigenvalues --- 0.04797 0.05379 0.05428 0.05548 0.05614 Eigenvalues --- 0.05835 0.06572 0.07207 0.09565 0.12606 Eigenvalues --- 0.14927 0.15995 0.15998 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16002 0.16058 0.16497 Eigenvalues --- 0.17415 0.17677 0.19507 0.21947 0.22097 Eigenvalues --- 0.22300 0.22671 0.23310 0.23514 0.23686 Eigenvalues --- 0.23726 0.24371 0.24624 0.24855 0.24992 Eigenvalues --- 0.24997 0.24999 0.25000 0.25000 0.25000 Eigenvalues --- 0.25887 0.27175 0.28120 0.29023 0.29192 Eigenvalues --- 0.30338 0.31393 0.33295 0.33950 0.34419 Eigenvalues --- 0.34489 0.34527 0.34569 0.34712 0.34942 Eigenvalues --- 0.35329 0.35415 0.35421 0.35450 0.35485 Eigenvalues --- 0.35499 0.35667 0.35796 0.35838 0.35921 Eigenvalues --- 0.36049 0.38490 0.41009 0.41592 0.42355 Eigenvalues --- 0.42841 0.43014 0.44383 0.45368 0.45876 Eigenvalues --- 0.46624 0.46640 0.46856 0.46887 0.47451 Eigenvalues --- 0.47698 0.48019 0.48209 0.49016 0.51615 Eigenvalues --- 0.52058 0.53604 0.54171 0.56196 0.59286 Eigenvalues --- 0.62389 0.63961 1.26082 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 1 RFO step: Lambda=-4.34827016D-04. EnCoef did 3 forward-backward iterations DidBck=T Rises=T En-DIIS coefs: 0.37778 0.33923 0.28299 Iteration 1 RMS(Cart)= 0.09743575 RMS(Int)= 0.00087610 Iteration 2 RMS(Cart)= 0.00267869 RMS(Int)= 0.00000381 Iteration 3 RMS(Cart)= 0.00000099 RMS(Int)= 0.00000379 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28587 -0.00040 0.00203 -0.00479 -0.00275 3.28311 R2 3.23986 0.00033 0.00127 -0.00192 -0.00066 3.23920 R3 2.55938 0.00032 0.00183 -0.00329 -0.00146 2.55792 R4 2.54122 -0.00055 -0.00379 0.00701 0.00322 2.54444 R5 2.65329 -0.00022 -0.00348 0.00661 0.00313 2.65642 R6 1.84710 -0.00055 -0.00310 0.00605 0.00295 1.85005 R7 2.55347 -0.00122 -0.00076 0.00029 -0.00047 2.55300 R8 2.54225 0.00093 0.00273 -0.00439 -0.00166 2.54059 R9 2.73406 -0.00071 -0.00389 0.00688 0.00299 2.73705 R10 2.49761 -0.00006 -0.00031 0.00052 0.00022 2.49783 R11 2.56713 -0.00012 -0.00042 0.00066 0.00024 2.56737 R12 2.50027 -0.00192 -0.00358 0.00534 0.00177 2.50204 R13 2.46558 -0.00041 -0.00142 0.00268 0.00127 2.46685 R14 2.60609 -0.00048 -0.00081 0.00122 0.00041 2.60650 R15 2.19841 -0.00060 -0.00068 0.00110 0.00042 2.19884 R16 2.04486 -0.00027 -0.00043 0.00042 -0.00001 2.04485 R17 2.04261 0.00011 0.00037 -0.00064 -0.00026 2.04235 R18 2.93842 -0.00037 -0.00032 0.00027 -0.00005 2.93836 R19 2.06092 0.00067 0.00117 -0.00148 -0.00031 2.06061 R20 2.06147 0.00002 0.00082 -0.00162 -0.00081 2.06066 R21 2.96105 -0.00064 -0.00095 0.00186 0.00091 2.96196 R22 2.88235 -0.00021 0.00014 -0.00105 -0.00091 2.88144 R23 2.89947 0.00007 -0.00011 0.00034 0.00023 2.89971 R24 2.84439 -0.00121 -0.00173 0.00250 0.00078 2.84517 R25 2.06597 -0.00027 0.00062 -0.00139 -0.00077 2.06520 R26 2.06447 -0.00009 -0.00027 0.00038 0.00011 2.06458 R27 2.06502 0.00019 0.00042 -0.00051 -0.00009 2.06493 R28 2.06512 -0.00001 -0.00001 -0.00002 -0.00003 2.06509 R29 2.59213 0.00035 0.00017 -0.00019 -0.00002 2.59211 R30 2.04226 -0.00013 -0.00026 0.00030 0.00004 2.04230 R31 2.77699 0.00011 -0.00001 0.00022 0.00021 2.77720 R32 2.69964 0.00053 0.00116 -0.00164 -0.00048 2.69916 R33 2.65260 -0.00057 -0.00122 0.00176 0.00054 2.65314 R34 2.65194 -0.00087 -0.00142 0.00186 0.00044 2.65238 R35 2.61739 0.00030 -0.00002 0.00035 0.00034 2.61772 R36 2.05025 0.00010 0.00046 -0.00077 -0.00032 2.04993 R37 2.65212 -0.00076 -0.00102 0.00115 0.00013 2.65225 R38 2.04971 -0.00002 0.00017 -0.00037 -0.00021 2.04950 R39 2.64994 -0.00049 -0.00092 0.00125 0.00033 2.65027 R40 2.61904 0.00036 0.00010 0.00021 0.00030 2.61934 R41 2.05009 -0.00010 0.00005 -0.00025 -0.00020 2.04989 R42 2.04879 -0.00002 0.00007 -0.00018 -0.00010 2.04869 R43 2.63862 -0.00028 -0.00046 0.00051 0.00004 2.63867 R44 2.63913 0.00040 -0.00007 0.00048 0.00041 2.63954 R45 2.62057 -0.00019 0.00035 -0.00091 -0.00056 2.62001 R46 2.04612 0.00003 -0.00002 0.00012 0.00010 2.04622 R47 2.62042 -0.00029 0.00022 -0.00071 -0.00048 2.61993 R48 2.62890 0.00016 -0.00002 0.00025 0.00023 2.62913 R49 2.04898 -0.00008 -0.00006 0.00001 -0.00005 2.04892 R50 2.61884 -0.00011 -0.00038 0.00065 0.00028 2.61911 R51 2.04919 0.00003 0.00013 -0.00021 -0.00008 2.04911 A1 1.56502 -0.00068 -0.00137 0.00189 0.00053 1.56555 A2 1.85386 -0.00003 0.00493 -0.00941 -0.00448 1.84938 A3 1.91162 0.00081 0.00015 0.00163 0.00178 1.91340 A4 2.10974 -0.00044 -0.00351 0.00572 0.00221 2.11195 A5 2.26115 -0.00037 0.00327 -0.00712 -0.00385 2.25730 A6 1.79128 -0.00177 -0.00185 -0.00042 -0.00227 1.78901 A7 1.78739 -0.00108 -0.00062 -0.00174 -0.00237 1.78503 A8 1.96066 -0.00014 0.00018 -0.00003 0.00015 1.96081 A9 2.00639 0.00182 0.00207 0.00045 0.00252 2.00891 A10 2.12362 -0.00094 -0.00084 -0.00072 -0.00156 2.12206 A11 2.15315 -0.00088 -0.00123 0.00025 -0.00097 2.15218 A12 1.92808 0.00022 0.00025 0.00009 0.00033 1.92842 A13 2.14480 0.00020 0.00032 0.00022 0.00053 2.14534 A14 2.21020 -0.00042 -0.00052 -0.00041 -0.00093 2.20927 A15 1.96657 0.00078 0.00038 0.00118 0.00156 1.96813 A16 1.90087 -0.00027 0.00281 -0.00647 -0.00366 1.89721 A17 1.85762 -0.00029 -0.00200 0.00285 0.00085 1.85847 A18 1.93031 -0.00040 -0.00299 0.00500 0.00201 1.93232 A19 1.91242 -0.00010 0.00060 -0.00141 -0.00081 1.91162 A20 1.89342 0.00028 0.00132 -0.00138 -0.00006 1.89336 A21 1.91830 -0.00009 0.00193 -0.00491 -0.00298 1.91532 A22 1.92583 -0.00084 -0.00303 0.00587 0.00284 1.92868 A23 1.87177 0.00047 -0.00053 0.00036 -0.00017 1.87160 A24 1.90646 0.00090 0.00127 0.00038 0.00166 1.90812 A25 1.91510 -0.00083 -0.00128 0.00136 0.00009 1.91519 A26 1.92621 0.00037 0.00160 -0.00311 -0.00151 1.92470 A27 1.94648 0.00040 -0.00161 0.00246 0.00087 1.94735 A28 1.93009 -0.00050 -0.00339 0.00719 0.00381 1.93390 A29 1.88458 0.00003 0.00146 -0.00292 -0.00146 1.88311 A30 1.91378 -0.00050 -0.00088 -0.00105 -0.00191 1.91187 A31 1.90075 -0.00013 0.00235 -0.00499 -0.00264 1.89811 A32 1.88675 0.00074 0.00229 -0.00103 0.00126 1.88801 A33 1.92498 0.00018 -0.00213 0.00447 0.00234 1.92732 A34 1.92509 0.00011 0.00202 -0.00334 -0.00132 1.92377 A35 1.93098 -0.00013 -0.00027 -0.00003 -0.00029 1.93069 A36 1.89665 -0.00010 0.00071 -0.00142 -0.00071 1.89594 A37 1.89673 -0.00011 -0.00129 0.00189 0.00060 1.89733 A38 1.88852 0.00004 0.00098 -0.00165 -0.00067 1.88785 A39 1.98082 0.00080 0.00075 -0.00086 -0.00011 1.98071 A40 2.13908 0.00120 -0.00132 0.00403 0.00269 2.14178 A41 2.16293 -0.00200 0.00069 -0.00364 -0.00297 2.15995 A42 1.92735 0.00037 0.00044 -0.00001 0.00042 1.92777 A43 2.10662 -0.00017 0.00119 -0.00266 -0.00148 2.10515 A44 2.24890 -0.00020 -0.00163 0.00272 0.00108 2.24998 A45 1.99083 -0.00035 0.00001 -0.00106 -0.00104 1.98979 A46 2.08837 0.00019 -0.00043 0.00148 0.00104 2.08942 A47 2.20389 0.00016 0.00040 -0.00040 0.00000 2.20389 A48 2.11476 0.00016 0.00115 -0.00200 -0.00085 2.11391 A49 2.09301 0.00017 -0.00024 0.00094 0.00070 2.09370 A50 2.07542 -0.00033 -0.00091 0.00106 0.00015 2.07557 A51 2.10821 0.00023 0.00053 -0.00058 -0.00004 2.10817 A52 2.09946 -0.00025 -0.00139 0.00207 0.00068 2.10014 A53 2.07537 0.00002 0.00082 -0.00145 -0.00062 2.07475 A54 2.08960 0.00024 0.00126 -0.00197 -0.00071 2.08889 A55 2.09848 0.00015 0.00151 -0.00239 -0.00088 2.09760 A56 2.09507 -0.00039 -0.00277 0.00436 0.00159 2.09665 A57 2.09330 0.00013 0.00081 -0.00123 -0.00043 2.09287 A58 2.09451 0.00046 0.00185 -0.00279 -0.00094 2.09357 A59 2.09537 -0.00059 -0.00266 0.00402 0.00137 2.09674 A60 2.08884 0.00041 0.00204 -0.00314 -0.00110 2.08774 A61 2.09510 -0.00041 -0.00271 0.00425 0.00154 2.09664 A62 2.09924 -0.00000 0.00067 -0.00111 -0.00044 2.09880 A63 2.10888 0.00004 -0.00028 0.00062 0.00034 2.10923 A64 2.08374 -0.00021 -0.00189 0.00319 0.00130 2.08504 A65 2.09053 0.00017 0.00218 -0.00382 -0.00164 2.08888 A66 2.10159 -0.00110 -0.00134 0.00055 -0.00077 2.10081 A67 2.14048 0.00099 0.00055 0.00049 0.00106 2.14153 A68 2.04111 0.00010 0.00071 -0.00101 -0.00029 2.04082 A69 2.09529 0.00007 0.00027 -0.00055 -0.00028 2.09501 A70 2.08718 -0.00008 -0.00145 0.00265 0.00120 2.08838 A71 2.10071 0.00001 0.00118 -0.00210 -0.00092 2.09979 A72 2.06978 0.00004 0.00152 -0.00289 -0.00137 2.06841 A73 2.07657 -0.00007 -0.00023 0.00035 0.00012 2.07669 A74 2.13684 0.00003 -0.00128 0.00253 0.00125 2.13809 A75 2.06222 0.00000 0.00103 -0.00204 -0.00101 2.06121 A76 2.10138 -0.00006 -0.00218 0.00413 0.00195 2.10332 A77 2.11959 0.00006 0.00115 -0.00209 -0.00094 2.11865 A78 2.08240 0.00010 -0.00015 0.00051 0.00036 2.08276 A79 2.11900 0.00003 0.00126 -0.00235 -0.00109 2.11791 A80 2.08178 -0.00013 -0.00110 0.00184 0.00073 2.08252 A81 2.08245 0.00065 0.00106 -0.00104 0.00002 2.08247 A82 2.05223 -0.00034 -0.00050 0.00051 0.00001 2.05224 A83 2.14850 -0.00031 -0.00056 0.00053 -0.00003 2.14847 A84 3.13443 0.00060 0.00499 0.00164 0.00663 3.14106 A85 3.14655 -0.00027 -0.00350 0.00298 -0.00052 3.14603 D1 0.00494 -0.00014 -0.00429 0.00739 0.00310 0.00803 D2 3.11903 -0.00028 0.00186 -0.01138 -0.00955 3.10949 D3 0.00347 0.00013 0.00300 -0.00434 -0.00134 0.00213 D4 -3.11358 0.00006 0.00344 -0.00591 -0.00247 -3.11604 D5 1.26913 -0.00007 -0.03660 0.06029 0.02369 1.29282 D6 -0.83444 -0.00059 -0.03750 0.05923 0.02173 -0.81271 D7 -2.93309 -0.00084 -0.03737 0.05940 0.02203 -2.91106 D8 0.00181 0.00007 0.00132 -0.00181 -0.00049 0.00132 D9 3.10751 0.00010 -0.00099 0.00426 0.00328 3.11079 D10 -0.00318 -0.00006 -0.00114 0.00120 0.00006 -0.00312 D11 -3.13053 -0.00009 -0.00519 0.00913 0.00395 -3.12658 D12 -3.10481 -0.00009 0.00164 -0.00593 -0.00430 -3.10911 D13 0.05102 -0.00012 -0.00240 0.00200 -0.00041 0.05062 D14 -1.57501 -0.00010 -0.00989 0.01996 0.01007 -1.56495 D15 2.55955 0.00008 -0.00834 0.01742 0.00908 2.56864 D16 0.52145 0.00004 -0.01023 0.02078 0.01054 0.53200 D17 1.52270 -0.00004 -0.01284 0.02767 0.01483 1.53752 D18 -0.62592 0.00014 -0.01130 0.02514 0.01384 -0.61208 D19 -2.66402 0.00010 -0.01319 0.02849 0.01530 -2.64872 D20 0.00008 -0.00006 -0.00114 0.00191 0.00078 0.00086 D21 3.13284 0.00001 -0.00012 0.00050 0.00038 3.13322 D22 -0.00191 0.00003 0.00048 -0.00123 -0.00074 -0.00265 D23 -3.13450 -0.00005 -0.00056 0.00022 -0.00034 -3.13483 D24 0.00298 0.00002 0.00041 -0.00003 0.00038 0.00335 D25 3.12966 0.00005 0.00464 -0.00832 -0.00367 3.12599 D26 -0.01196 0.00012 0.00433 -0.00829 -0.00396 -0.01592 D27 -3.12562 0.00019 -0.00188 0.01064 0.00873 -3.11689 D28 0.01490 -0.00003 -0.00198 0.00490 0.00292 0.01782 D29 -3.14025 -0.00005 -0.00326 0.00625 0.00299 -3.13726 D30 0.92952 0.00024 -0.01623 0.02305 0.00682 0.93634 D31 3.04475 -0.00028 -0.01794 0.02746 0.00951 3.05426 D32 -1.12473 0.00021 -0.01597 0.02472 0.00875 -1.11598 D33 3.06163 0.00015 -0.01452 0.01916 0.00465 3.06628 D34 -1.10632 -0.00037 -0.01623 0.02357 0.00734 -1.09899 D35 1.00738 0.00012 -0.01426 0.02083 0.00657 1.01395 D36 -1.13508 0.00018 -0.01436 0.01967 0.00531 -1.12977 D37 0.98015 -0.00034 -0.01607 0.02408 0.00800 0.98815 D38 3.09386 0.00015 -0.01410 0.02134 0.00724 3.10109 D39 -1.02718 -0.00046 -0.01113 -0.06304 -0.07417 -1.10134 D40 1.10731 -0.00118 -0.01571 -0.05761 -0.07332 1.03399 D41 -3.11484 -0.00056 -0.01399 -0.05651 -0.07050 3.09784 D42 -3.13783 -0.00040 -0.01244 -0.06090 -0.07334 3.07202 D43 -1.00334 -0.00112 -0.01702 -0.05546 -0.07249 -1.07583 D44 1.05769 -0.00049 -0.01530 -0.05437 -0.06967 0.98802 D45 1.03843 -0.00017 -0.01268 -0.06088 -0.07356 0.96487 D46 -3.11027 -0.00089 -0.01726 -0.05545 -0.07271 3.10021 D47 -1.04924 -0.00026 -0.01554 -0.05435 -0.06989 -1.11913 D48 -0.03663 0.00032 0.01438 0.00688 0.02126 -0.01537 D49 3.11142 0.00066 0.02185 0.00015 0.02201 3.13342 D50 2.04639 0.00002 0.01568 0.00196 0.01764 2.06403 D51 -1.08875 0.00037 0.02315 -0.00476 0.01839 -1.07036 D52 -2.13504 0.00083 0.01746 0.00133 0.01879 -2.11625 D53 1.01301 0.00118 0.02493 -0.00539 0.01954 1.03255 D54 1.01185 -0.00034 -0.00730 0.01501 0.00771 1.01957 D55 3.10705 -0.00027 -0.00648 0.01397 0.00749 3.11453 D56 -1.08723 -0.00024 -0.00413 0.00975 0.00562 -1.08161 D57 -1.13199 0.00038 -0.00131 0.00492 0.00361 -1.12838 D58 0.96320 0.00044 -0.00049 0.00388 0.00339 0.96659 D59 3.05211 0.00048 0.00186 -0.00034 0.00152 3.05363 D60 3.08992 -0.00015 -0.00496 0.00970 0.00474 3.09466 D61 -1.09807 -0.00008 -0.00415 0.00866 0.00451 -1.09356 D62 0.99084 -0.00004 -0.00179 0.00444 0.00265 0.99349 D63 2.38402 -0.00004 -0.01036 0.01018 -0.00018 2.38384 D64 -0.78796 -0.00014 -0.00357 -0.01051 -0.01407 -0.80203 D65 -1.74564 -0.00022 -0.01524 0.01743 0.00218 -1.74346 D66 1.36556 -0.00032 -0.00845 -0.00326 -0.01171 1.35385 D67 0.32432 -0.00024 -0.01156 0.01022 -0.00134 0.32297 D68 -2.84767 -0.00033 -0.00477 -0.01046 -0.01524 -2.86290 D69 -0.01090 -0.00008 -0.00129 0.00074 -0.00054 -0.01144 D70 -3.13787 -0.00006 0.00011 -0.00073 -0.00063 -3.13849 D71 3.10359 -0.00001 -0.00172 0.00237 0.00066 3.10425 D72 -0.02338 0.00001 -0.00033 0.00090 0.00057 -0.02280 D73 2.85862 0.00004 -0.00055 0.00233 0.00178 2.86041 D74 -0.28393 0.00003 -0.00161 0.00399 0.00238 -0.28154 D75 -0.29833 0.00001 -0.00200 0.00386 0.00186 -0.29648 D76 2.84230 0.00000 -0.00307 0.00552 0.00245 2.84476 D77 3.12988 -0.00001 -0.00204 0.00376 0.00171 3.13160 D78 -0.02977 -0.00004 -0.00387 0.00662 0.00275 -0.02702 D79 -0.01076 0.00000 -0.00100 0.00211 0.00112 -0.00964 D80 3.11277 -0.00002 -0.00282 0.00498 0.00216 3.11493 D81 -3.13330 0.00002 0.00216 -0.00381 -0.00165 -3.13495 D82 -0.00088 0.00004 0.00319 -0.00552 -0.00233 -0.00321 D83 0.00735 0.00001 0.00113 -0.00219 -0.00106 0.00629 D84 3.13977 0.00003 0.00216 -0.00390 -0.00174 3.13803 D85 0.00689 -0.00001 -0.00015 -0.00003 -0.00018 0.00670 D86 3.13900 -0.00002 -0.00053 0.00057 0.00004 3.13905 D87 -3.11689 0.00002 0.00168 -0.00290 -0.00122 -3.11811 D88 0.01522 0.00001 0.00130 -0.00229 -0.00099 0.01423 D89 3.13879 0.00002 0.00133 -0.00243 -0.00110 3.13769 D90 0.00050 0.00002 0.00119 -0.00202 -0.00083 -0.00033 D91 0.00665 0.00002 0.00168 -0.00299 -0.00131 0.00534 D92 -3.13163 0.00002 0.00154 -0.00258 -0.00105 -3.13268 D93 3.14105 -0.00001 -0.00120 0.00235 0.00116 -3.14098 D94 0.00378 -0.00002 -0.00195 0.00339 0.00144 0.00523 D95 -0.00386 -0.00001 -0.00106 0.00195 0.00089 -0.00296 D96 -3.14112 -0.00003 -0.00181 0.00299 0.00117 -3.13994 D97 -0.00014 -0.00000 -0.00011 0.00017 0.00006 -0.00008 D98 -3.13253 -0.00002 -0.00113 0.00186 0.00073 -3.13179 D99 3.13711 0.00002 0.00064 -0.00085 -0.00021 3.13690 D100 0.00473 -0.00000 -0.00038 0.00083 0.00045 0.00518 D101 -3.13033 0.00007 0.00284 -0.00297 -0.00013 -3.13046 D102 0.01115 0.00015 0.00060 0.00237 0.00296 0.01411 D103 0.00517 -0.00025 -0.00422 0.00338 -0.00084 0.00433 D104 -3.13654 -0.00017 -0.00646 0.00872 0.00226 -3.13428 D105 -0.01332 0.00039 0.00031 0.00370 0.00402 -0.00930 D106 3.13053 -0.00011 -0.00364 0.00404 0.00041 3.13094 D107 3.13451 0.00073 0.00756 -0.00281 0.00475 3.13926 D108 -0.00482 0.00022 0.00361 -0.00246 0.00114 -0.00368 D109 3.13905 0.00011 0.00209 -0.00200 0.00009 3.13914 D110 -0.00217 0.00010 0.00207 -0.00226 -0.00019 -0.00236 D111 -0.00243 0.00003 0.00436 -0.00738 -0.00303 -0.00546 D112 3.13953 0.00001 0.00433 -0.00764 -0.00330 3.13623 D113 3.14045 0.00008 0.00096 -0.00029 0.00067 3.14112 D114 0.00115 -0.00007 -0.00126 0.00137 0.00011 0.00125 D115 -0.00152 0.00010 0.00098 -0.00003 0.00095 -0.00057 D116 -3.14082 -0.00005 -0.00123 0.00162 0.00038 -3.14043 D117 0.00197 -0.00013 -0.00167 0.00102 -0.00065 0.00132 D118 -3.13748 -0.00024 -0.00243 0.00069 -0.00174 -3.13922 D119 3.14124 0.00002 0.00057 -0.00064 -0.00007 3.14116 D120 0.00179 -0.00009 -0.00018 -0.00098 -0.00116 0.00063 D121 -3.13811 -0.00053 -0.00455 0.00060 -0.00395 3.14113 D122 0.00126 -0.00003 -0.00066 0.00026 -0.00040 0.00086 D123 0.00138 -0.00043 -0.00381 0.00093 -0.00288 -0.00150 D124 3.14075 0.00007 0.00008 0.00058 0.00066 3.14142 Item Value Threshold Converged? Maximum Force 0.002001 0.000002 NO RMS Force 0.000452 0.000001 NO Maximum Displacement 0.373893 0.000006 NO RMS Displacement 0.097711 0.000004 NO Predicted change in Energy=-2.225773D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.967768 7.965161 6.721323 2 9 0 -1.997233 10.792584 2.755306 3 9 0 2.431106 9.300234 0.003557 4 8 0 1.082481 8.468706 4.530250 5 7 0 1.100851 11.271896 5.068960 6 7 0 2.112199 11.029159 5.931181 7 7 0 2.673805 12.689984 4.501906 8 7 0 -0.488053 7.385469 6.508981 9 7 0 3.769896 4.142768 11.949769 10 6 0 3.028741 11.902065 5.550226 11 6 0 1.452560 12.258929 4.226618 12 6 0 -0.118532 10.491380 5.110470 13 6 0 -0.055310 9.227985 4.206260 14 6 0 -1.357530 8.379472 4.408728 15 6 0 -1.394317 7.168832 3.466624 16 6 0 -1.474497 7.911476 5.834957 17 6 0 -2.184639 7.247295 8.066520 18 6 0 -0.863414 7.012152 7.782639 19 6 0 2.985106 4.633721 11.244804 20 6 0 0.125336 6.405933 8.685240 21 6 0 -0.109290 6.321397 10.066892 22 6 0 0.822272 5.737977 10.909922 23 6 0 2.019065 5.231976 10.379360 24 6 0 2.269943 5.316524 9.002113 25 6 0 1.327989 5.899122 8.168706 26 6 0 0.081293 9.646123 2.746299 27 6 0 1.207660 9.276366 2.008538 28 6 0 1.330970 9.671512 0.685322 29 6 0 0.366581 10.431853 0.041921 30 6 0 -0.762930 10.804743 0.763590 31 6 0 -0.884393 10.409774 2.086530 32 1 0 3.983871 11.976930 6.053252 33 1 0 0.795439 12.634840 3.455299 34 1 0 0.882118 8.034562 5.384547 35 1 0 -2.214205 9.021576 4.189319 36 1 0 -2.735769 7.021911 8.968437 37 1 0 -1.019907 6.727966 10.493761 38 1 0 0.631980 5.680004 11.976073 39 1 0 3.194283 4.924035 8.591946 40 1 0 1.516804 5.956817 7.102715 41 1 0 1.980725 8.678300 2.474553 42 1 0 0.495670 10.722114 -0.994742 43 1 0 -1.550737 11.397305 0.311894 44 1 0 -0.953092 11.131008 4.821646 45 1 0 -0.257554 10.189683 6.149098 46 1 0 -0.522175 6.531533 3.630449 47 1 0 -2.296419 6.578590 3.645083 48 1 0 -1.400338 7.493270 2.423115 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.966442 0.000000 3 F 8.721160 5.423045 0.000000 4 O 4.632372 4.246819 4.795955 0.000000 5 N 5.497132 3.896262 5.596011 2.854544 0.000000 6 N 5.984854 5.198998 6.182848 3.094971 1.350989 7 N 7.686164 5.335666 5.637771 4.511353 2.192421 8 N 2.555410 5.289247 7.382977 2.748700 4.438760 9 N 9.345772 12.728627 13.080665 8.999177 10.261276 10 C 7.268342 5.856870 6.155666 4.076301 2.084583 11 C 6.648255 4.026909 5.248397 3.820333 1.344423 12 C 4.134583 3.027712 5.830956 2.422870 1.448386 13 C 4.050022 2.885187 4.883667 1.405717 2.501706 14 C 2.848265 2.994350 5.882780 2.444664 3.853007 15 C 3.701749 3.741799 5.582972 2.992575 5.062458 16 C 1.737349 4.249504 7.154552 2.924192 4.302510 17 C 1.714111 6.388520 9.514780 4.967003 5.998102 18 C 2.542228 6.391501 8.752331 4.060307 5.419208 19 C 8.185174 11.611497 12.183961 7.963186 9.260499 20 C 3.981891 7.675423 9.437435 4.736570 6.140579 21 C 4.697413 8.775826 10.798046 6.056868 7.138011 22 C 6.071994 9.999820 11.585630 6.944407 8.051006 23 C 6.761660 10.255594 11.152479 6.750237 8.094696 24 C 6.296895 9.339090 9.842252 5.598560 7.232076 25 C 4.981662 8.019225 8.913703 4.461098 6.206990 26 C 5.284242 2.373757 3.628208 2.360332 3.012870 27 C 6.431469 3.623247 2.348901 2.650853 3.655097 28 C 7.604215 4.076588 1.346458 4.036330 4.672308 29 C 7.862369 3.616656 2.354633 4.950915 5.149363 30 C 6.958385 2.343200 3.611518 4.801077 4.714671 31 C 5.638961 1.353594 4.069692 3.688916 3.685015 32 H 8.053936 6.932007 6.795189 4.800545 3.126933 33 H 6.828948 3.418027 5.070456 4.312144 2.134196 34 H 4.075954 4.776008 5.740762 0.979004 3.260027 35 H 2.845156 2.289091 6.259167 3.360065 4.102110 36 H 2.448074 7.305232 10.595114 6.030734 6.927334 37 H 4.422229 8.795452 11.338891 6.558481 7.387380 38 H 6.767017 10.866175 12.636616 7.963673 8.899287 39 H 7.121696 9.770264 9.669229 5.789799 7.555742 40 H 4.928518 7.391418 7.900154 3.621574 5.706071 41 H 6.559817 4.513664 2.587560 2.253146 3.772515 42 H 8.895720 4.503597 2.600818 5.995643 6.118577 43 H 7.407319 2.556426 4.510859 5.771054 5.447598 44 H 4.205981 2.339769 6.165915 3.363973 2.073570 45 H 3.552632 3.861061 6.766660 2.716270 2.045275 46 H 4.194010 4.593281 5.435248 2.671554 5.212924 47 H 3.440427 4.317286 6.558777 3.971527 5.966238 48 H 4.599359 3.369289 4.878457 3.399394 5.247329 6 7 8 9 10 6 N 0.000000 7 N 2.261983 0.000000 8 N 4.513496 6.493349 0.000000 9 N 9.294823 11.389775 7.631999 0.000000 10 C 1.321794 1.358591 5.804023 10.085145 0.000000 11 C 2.202951 1.324021 5.720645 11.440681 2.088932 12 C 2.436993 3.605739 3.426232 10.109438 3.476887 13 C 3.304190 4.418248 2.980714 10.022652 4.297477 14 C 4.623605 5.902615 2.480946 10.055220 5.740301 15 C 5.768173 6.935745 3.181851 10.382191 6.805023 16 C 4.753272 6.466806 1.305398 8.893691 6.023705 17 C 6.109418 8.119964 2.307255 7.757203 7.428186 18 C 5.330902 7.450699 1.379300 6.860459 6.636549 19 C 8.360513 10.510326 6.485597 1.163575 9.233577 20 C 5.736435 7.967702 2.464110 5.390907 6.961719 21 C 6.648469 8.903572 3.732886 4.831121 7.835264 22 C 7.378914 9.634378 4.878469 3.509197 8.461136 23 C 7.307688 9.518143 5.089500 2.591904 8.296389 24 C 6.487658 8.647709 4.254736 3.509450 7.473998 25 C 5.651441 7.834057 2.874356 4.831576 6.766411 26 C 4.022541 4.366734 4.426340 11.340042 4.651744 27 C 4.390627 4.474289 5.167681 11.478108 4.770135 28 C 5.474720 5.047841 6.515354 12.782923 5.614720 29 C 6.171494 5.505807 7.199563 13.889995 6.292061 30 C 5.917832 5.416669 6.691525 13.786189 6.204254 31 C 4.913709 4.867666 5.372297 12.578602 5.434771 32 H 2.101506 2.152067 6.425520 9.807588 1.082088 33 H 3.231418 2.150974 6.207110 12.374114 3.148542 34 H 3.283218 5.065783 1.887602 8.160114 4.426400 35 H 5.077623 6.119443 3.322241 10.947001 6.134963 36 H 6.984681 9.018894 3.351616 7.713721 8.290335 37 H 7.009100 9.224505 4.073531 5.634307 8.222006 38 H 8.206414 10.448543 5.835425 3.494325 9.260130 39 H 6.747082 8.792571 4.894589 3.495237 7.613959 40 H 5.239813 7.310158 2.532393 5.644566 6.327887 41 H 4.182356 4.547981 4.903354 10.656073 4.577200 42 H 7.118697 6.231367 8.270838 14.885184 7.116554 43 H 6.717814 6.088841 7.458419 14.709778 6.976140 44 H 3.261510 3.960685 4.134298 11.043199 4.120722 45 H 2.523478 4.190181 2.836594 9.296952 3.753749 46 H 5.697538 6.992872 3.002718 9.661219 6.718419 47 H 6.668562 7.923788 3.481831 10.568879 7.766999 48 H 6.094830 6.922851 4.187861 11.345233 6.988064 11 12 13 14 15 11 C 0.000000 12 C 2.524630 0.000000 13 C 3.385367 1.554915 0.000000 14 C 4.793742 2.547100 1.567401 0.000000 15 C 5.881445 3.920356 2.565174 1.534458 0.000000 16 C 5.482223 3.003236 2.529810 1.505599 2.483334 17 C 7.286326 4.850888 4.833092 3.917318 4.667956 18 C 6.748163 4.449760 4.284091 3.673825 4.351366 19 C 10.476041 9.031876 8.938260 8.923064 9.279343 20 C 7.476523 5.434089 5.296968 4.937844 5.488653 21 C 8.473634 6.477265 6.542031 6.148869 6.777387 22 C 9.358773 7.557353 7.608507 7.348098 7.897043 23 C 9.357096 7.745441 7.640568 7.546958 7.949120 24 C 8.465841 6.901364 6.611091 6.606012 6.891987 25 C 7.483497 5.703864 5.356848 5.244195 5.579667 26 C 3.301283 2.518669 1.524790 2.537378 2.972081 27 C 3.724988 3.585670 2.535236 3.625677 3.652123 28 C 4.387515 4.728126 3.809921 4.770865 4.628849 29 C 4.693532 5.092059 4.355343 5.123849 5.047441 30 C 4.360690 4.405544 3.852126 4.418430 4.574374 31 C 3.668882 3.120483 2.564617 3.120671 3.559268 32 H 3.134271 4.463788 5.223319 6.646558 7.663770 33 H 1.080763 2.858208 3.590874 4.863379 5.888328 34 H 4.417181 2.666903 1.921299 2.467227 3.100012 35 H 4.891525 2.720422 2.168807 1.092854 2.151085 36 H 8.212997 5.811287 5.893213 4.953127 5.664894 37 H 8.716750 6.629901 6.834706 6.314197 7.050900 38 H 10.198513 8.417191 8.569161 8.277076 8.873173 39 H 8.711508 7.354642 6.951121 7.082257 7.236248 40 H 6.927675 5.215901 4.643439 4.624783 4.812978 41 H 4.021143 3.826513 2.728810 3.869662 3.828004 42 H 5.526304 6.140366 5.439341 6.174124 6.008465 43 H 5.008718 5.089033 4.701951 5.092023 5.277953 44 H 2.722761 1.090428 2.192306 2.811587 4.210653 45 H 3.301848 1.090457 2.177242 2.741477 4.196837 46 H 6.087534 4.246620 2.796494 2.172192 1.092530 47 H 6.830760 4.711739 3.515222 2.169756 1.092712 48 H 5.839791 4.225349 2.828064 2.174821 1.092798 16 17 18 19 20 16 C 0.000000 17 C 2.434197 0.000000 18 C 2.230622 1.371684 0.000000 19 C 7.739392 6.607459 5.696896 0.000000 20 C 3.598644 2.535092 1.469632 4.227338 0.000000 21 C 4.722437 3.027515 2.502730 3.716317 1.403979 22 C 5.979508 4.405052 3.774249 2.451403 2.425096 23 C 6.327425 5.204025 4.268569 1.428333 2.799005 24 C 5.548467 4.944342 3.765660 2.450988 2.426223 25 C 4.165319 3.763850 2.487998 3.716134 1.403580 26 C 3.869016 6.260477 5.761510 10.284983 6.765485 27 C 4.868098 7.233532 6.538827 10.489141 7.347732 28 C 6.122672 8.527510 7.890464 11.816013 8.724462 29 C 6.580359 9.002462 8.551372 12.883307 9.537987 30 C 5.881844 8.246786 7.978778 12.727338 9.104454 31 C 4.543172 6.888555 6.632490 11.498251 7.784167 32 H 6.809505 8.029521 7.150942 9.048340 7.269915 33 H 5.755480 7.692195 7.286445 11.379320 8.160919 34 H 2.402426 4.149430 3.137363 7.094427 3.757622 35 H 2.118399 4.263993 4.332940 9.801326 5.703363 36 H 3.492969 1.080739 2.216287 6.604068 2.940332 37 H 4.828230 2.741861 2.730464 4.581490 2.164725 38 H 6.865131 5.066986 4.647119 2.677062 3.407821 39 H 6.190582 5.882722 4.634665 2.676881 3.409276 40 H 3.791541 4.036699 2.690998 4.589488 2.154594 41 H 4.880460 7.118155 6.248276 9.710031 6.868679 42 H 7.643692 10.068013 9.625661 13.895046 10.605122 43 H 6.531542 8.818087 8.689880 13.632625 9.891206 44 H 3.415267 5.208564 5.073509 9.948924 6.198120 45 H 2.601896 4.005972 3.623841 8.206691 4.571147 46 H 2.769660 4.791121 4.193820 8.595413 5.097643 47 H 2.692153 4.473116 4.400096 9.456890 5.594451 48 H 3.438177 5.702952 5.407796 10.258232 6.536374 21 22 23 24 25 21 C 0.000000 22 C 1.385238 0.000000 23 C 2.411301 1.403513 0.000000 24 C 2.793613 2.431688 1.402461 0.000000 25 C 2.418098 2.792128 2.410324 1.386097 0.000000 26 C 8.042462 9.081155 9.027916 7.916490 6.707963 27 C 8.683506 9.586624 9.331996 8.106719 7.026232 28 C 10.065360 10.966946 10.684444 9.434861 8.380452 29 C 10.845383 11.847091 11.688972 10.491635 9.354923 30 C 10.347902 11.451333 11.456800 10.353363 9.125394 31 C 9.000099 10.128703 10.198563 9.149662 7.888820 32 H 8.052846 8.515132 8.250459 7.482936 6.961940 33 H 9.186471 10.155729 10.209911 9.300486 8.238307 34 H 5.083520 5.983949 5.839118 4.732924 3.537011 35 H 6.802022 8.072714 8.402277 7.549701 6.175142 36 H 2.931845 4.251765 5.272858 5.288349 4.291195 37 H 1.084776 2.132344 3.389163 3.878182 3.406681 38 H 2.146122 1.084551 2.161996 3.414598 3.876659 39 H 3.878360 3.414959 2.161206 1.084753 2.147785 40 H 3.400507 3.876221 3.393239 2.141240 1.084121 41 H 8.219901 9.007939 8.623491 7.348076 6.369716 42 H 11.920236 12.910046 12.721342 11.502415 10.388589 43 H 11.090654 12.246524 12.333234 11.273571 10.012322 44 H 7.166377 8.324890 8.632525 7.853183 6.616553 45 H 5.507697 6.606750 6.903403 6.186729 5.000168 46 H 6.453095 7.444998 7.327657 6.174702 4.941541 47 H 6.788911 7.950518 8.110935 7.151380 5.836195 48 H 7.840116 8.946895 8.950285 7.841709 6.557201 26 27 28 29 30 26 C 0.000000 27 C 1.396322 0.000000 28 C 2.410387 1.386451 0.000000 29 C 2.830622 2.431079 1.386409 0.000000 30 C 2.446682 2.787303 2.382174 1.391275 0.000000 31 C 1.396785 2.380626 2.723279 2.397050 1.385975 32 H 5.621273 5.600010 6.416191 7.183881 7.203241 33 H 3.153587 3.679998 4.091561 4.085121 3.608749 34 H 3.193556 3.611855 4.996378 5.878472 5.633235 35 H 2.782387 4.065696 5.026796 5.084314 4.125712 36 H 7.316921 8.311041 9.600456 10.046640 9.247780 37 H 8.351733 9.135394 10.506977 11.175065 10.552838 38 H 10.060918 10.612115 11.995907 12.848132 12.406793 39 H 8.133905 8.138226 9.408782 10.556272 10.560560 40 H 5.886427 6.088154 7.417306 8.438232 8.299643 41 H 2.149039 1.082812 2.147091 3.405599 3.869987 42 H 3.914697 3.408343 2.150373 1.084244 2.163939 43 H 3.414161 3.871142 3.379652 2.163583 1.084343 44 H 2.753524 4.002764 4.945325 5.007606 4.075590 45 H 3.462559 4.486117 5.713559 6.143761 5.444025 46 H 3.293412 3.627263 4.686938 5.374003 5.151424 47 H 3.983853 4.715384 5.611088 5.909482 5.339940 48 H 2.633336 3.186371 3.901885 4.174609 3.758479 31 32 33 34 35 31 C 0.000000 32 H 6.472314 0.000000 33 H 3.105846 4.165130 0.000000 34 H 4.431603 5.060663 4.989195 0.000000 35 H 2.849072 7.115091 4.759456 3.462656 0.000000 36 H 7.890872 8.843308 8.623752 5.192190 5.206790 37 H 9.179085 8.503384 9.366247 5.606154 6.814176 38 H 11.066759 9.271799 11.000002 7.003908 8.938703 39 H 9.436597 7.537357 9.570586 5.030795 8.088555 40 H 7.124372 6.590111 7.643298 2.769829 5.639242 41 H 3.370084 5.263140 4.245111 3.176382 4.544854 42 H 3.390630 7.963437 4.852962 6.933081 6.091776 43 H 2.137421 7.995689 4.113032 6.554284 4.595509 44 H 2.829444 5.158104 2.680629 3.643189 2.537705 45 H 4.116530 4.603599 3.787366 2.554983 3.005610 46 H 4.189945 7.471732 6.246370 2.703330 3.061963 47 H 4.370455 8.624581 6.802482 3.904956 2.504223 48 H 2.980853 7.891186 5.685295 3.777920 2.473373 36 37 38 39 40 36 H 0.000000 37 H 2.314563 0.000000 38 H 4.710448 2.454425 0.000000 39 H 6.301456 4.962908 4.311519 0.000000 40 H 4.764423 4.304506 4.960762 2.469491 0.000000 41 H 8.195089 8.781532 10.054242 7.279405 5.389024 42 H 11.108494 12.257075 13.917022 11.524098 9.450903 43 H 9.771598 11.214051 13.172125 11.531597 9.226265 44 H 6.103974 7.180817 9.133002 8.363157 6.170568 45 H 4.911721 5.607206 7.421732 6.753498 4.687738 46 H 5.799534 6.884140 8.467976 6.404105 4.067476 47 H 5.359819 6.968227 8.876281 7.573428 5.184832 48 H 6.696775 8.115771 9.933642 8.109623 5.724426 41 42 43 44 45 41 H 0.000000 42 H 4.291686 0.000000 43 H 4.953918 2.520111 0.000000 44 H 4.486859 6.008034 4.556968 0.000000 45 H 4.560313 7.203144 6.099478 1.769744 0.000000 46 H 3.494168 6.323714 5.978837 4.770724 4.449234 47 H 4.906413 6.818543 5.906455 4.890126 4.844280 48 H 3.583089 5.069716 4.440875 4.380196 4.739151 46 47 48 46 H 0.000000 47 H 1.774929 0.000000 48 H 1.775884 1.769974 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2275354 0.0719394 0.0653897 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3116.1014927554 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-53453.chk" B after Tr= -0.029231 -0.002919 0.000926 Rot= 1.000000 -0.000133 -0.000445 0.000845 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= 3731 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 3731 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= 41025612. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 1263. Iteration 1 A*A^-1 deviation from orthogonality is 4.29D-15 for 3025 2551. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 1263. Iteration 1 A^-1*A deviation from orthogonality is 3.11D-15 for 3658 732. Error on total polarization charges = 0.00935 SCF Done: E(RAPF) = -1794.20692145 A.U. after 10 cycles NFock= 10 Conv=0.98D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000425660 0.000847102 -0.000210452 2 9 -0.000688003 0.000491805 0.000566414 3 9 -0.001502481 0.000491189 0.000722814 4 8 -0.002370341 0.000536595 0.000216128 5 7 -0.000603322 -0.001558360 0.001264899 6 7 -0.000242859 -0.000757846 0.000310874 7 7 -0.001419990 -0.000489050 -0.000460778 8 7 -0.000488201 0.000871514 0.000717593 9 7 -0.000695590 0.000599072 -0.000675366 10 6 -0.001313333 0.000273709 -0.000785804 11 6 0.002214749 0.001667607 0.000309445 12 6 0.001557342 0.000017053 -0.000351828 13 6 0.001005059 -0.000263878 0.000293709 14 6 0.000702890 0.000012151 0.000261366 15 6 -0.000150209 -0.000315077 0.000266426 16 6 0.000442457 -0.000666484 -0.000604223 17 6 -0.000023709 -0.000211356 -0.000088586 18 6 0.000425103 -0.000041271 -0.000217131 19 6 0.001102206 -0.001071530 0.001204343 20 6 0.000402497 -0.000032899 0.000107998 21 6 0.000557237 -0.000359127 -0.000817782 22 6 0.000296028 0.000023059 -0.001095480 23 6 0.000113119 0.000105978 0.000065597 24 6 -0.001129742 0.000389731 0.000696773 25 6 -0.000645015 0.000189040 0.000232156 26 6 0.000040115 -0.000084620 -0.000699099 27 6 -0.000204590 0.000014527 0.000286400 28 6 0.001535620 -0.000377489 -0.000958265 29 6 0.000021959 -0.000096011 0.000006543 30 6 0.000092367 -0.000099466 0.000187778 31 6 0.000704812 0.000078363 -0.000363804 32 1 -0.000168888 -0.000020127 -0.000118926 33 1 0.000156658 0.000036961 -0.000370559 34 1 0.001200256 -0.000528573 -0.000720559 35 1 -0.000233082 0.000367223 -0.000147416 36 1 0.000138934 -0.000078023 -0.000101340 37 1 -0.000169049 0.000227212 -0.000117621 38 1 0.000380846 -0.000159509 0.000079754 39 1 0.000068652 -0.000022404 0.000335140 40 1 -0.000283572 0.000276393 -0.000130548 41 1 -0.000037609 0.000203017 0.000201686 42 1 0.000188239 -0.000085369 0.000089937 43 1 -0.000150596 0.000016325 0.000123060 44 1 -0.000421258 0.000279241 -0.000557311 45 1 -0.000056754 -0.000364625 0.000757501 46 1 0.000144987 0.000189307 0.000020784 47 1 -0.000126002 -0.000337359 0.000063057 48 1 0.000057726 -0.000183719 0.000204700 ------------------------------------------------------------------- Cartesian Forces: Max 0.002370341 RMS 0.000622813 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002437994 RMS 0.000454139 Search for a local minimum. Step number 4 out of a maximum of 270 All quantities printed in internal units (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= -1.11D-05 DEPred=-2.23D-04 R= 4.99D-02 Trust test= 4.99D-02 RLast= 2.32D-01 DXMaxT set to 1.26D-01 ITU= -1 -1 1 0 Eigenvalues --- 0.00240 0.00312 0.00445 0.00611 0.00806 Eigenvalues --- 0.01083 0.01167 0.01260 0.01492 0.01576 Eigenvalues --- 0.01693 0.01704 0.01756 0.01792 0.01825 Eigenvalues --- 0.02001 0.02069 0.02076 0.02131 0.02138 Eigenvalues --- 0.02171 0.02173 0.02175 0.02178 0.02204 Eigenvalues --- 0.02209 0.02211 0.02227 0.02234 0.02244 Eigenvalues --- 0.02255 0.02260 0.02267 0.02343 0.02466 Eigenvalues --- 0.02501 0.02528 0.02550 0.04177 0.04492 Eigenvalues --- 0.04894 0.05372 0.05446 0.05553 0.05627 Eigenvalues --- 0.05902 0.06580 0.07224 0.09604 0.12601 Eigenvalues --- 0.15476 0.15996 0.15998 0.15999 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16001 0.16054 0.16388 0.16520 Eigenvalues --- 0.17636 0.18760 0.20146 0.21899 0.22067 Eigenvalues --- 0.22310 0.22712 0.23220 0.23520 0.23698 Eigenvalues --- 0.23730 0.24315 0.24618 0.24934 0.24991 Eigenvalues --- 0.24999 0.25000 0.25000 0.25000 0.25164 Eigenvalues --- 0.26092 0.27212 0.27973 0.29013 0.29115 Eigenvalues --- 0.30304 0.31042 0.33345 0.34074 0.34419 Eigenvalues --- 0.34485 0.34566 0.34656 0.34661 0.35187 Eigenvalues --- 0.35354 0.35415 0.35419 0.35451 0.35491 Eigenvalues --- 0.35500 0.35671 0.35809 0.35864 0.35939 Eigenvalues --- 0.36015 0.39143 0.41104 0.41620 0.42360 Eigenvalues --- 0.42855 0.42962 0.44430 0.45369 0.46205 Eigenvalues --- 0.46624 0.46672 0.46853 0.46887 0.47497 Eigenvalues --- 0.47735 0.48023 0.48261 0.49175 0.51689 Eigenvalues --- 0.52013 0.53643 0.54161 0.56392 0.59422 Eigenvalues --- 0.62795 0.63905 1.26287 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 2 1 RFO step: Lambda=-3.66954898D-04. EnCoef did 2 forward-backward iterations DidBck=T Rises=T En-DIIS coefs: 0.31676 0.23179 0.16636 0.28509 Iteration 1 RMS(Cart)= 0.05728422 RMS(Int)= 0.00027770 Iteration 2 RMS(Cart)= 0.00089764 RMS(Int)= 0.00000251 Iteration 3 RMS(Cart)= 0.00000017 RMS(Int)= 0.00000250 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28311 0.00011 0.00347 0.00000 0.00347 3.28658 R2 3.23920 0.00038 0.00155 0.00000 0.00155 3.24076 R3 2.55792 0.00098 0.00255 0.00000 0.00255 2.56047 R4 2.54444 -0.00173 -0.00537 0.00000 -0.00537 2.53907 R5 2.65642 -0.00107 -0.00504 0.00000 -0.00504 2.65138 R6 1.85005 -0.00064 -0.00445 0.00000 -0.00445 1.84560 R7 2.55300 -0.00089 -0.00044 0.00000 -0.00044 2.55256 R8 2.54059 0.00135 0.00350 0.00000 0.00350 2.54409 R9 2.73705 -0.00162 -0.00529 0.00000 -0.00529 2.73176 R10 2.49783 -0.00008 -0.00041 0.00000 -0.00041 2.49742 R11 2.56737 -0.00032 -0.00053 0.00000 -0.00053 2.56684 R12 2.50204 -0.00234 -0.00434 0.00000 -0.00434 2.49770 R13 2.46685 -0.00057 -0.00198 0.00000 -0.00199 2.46486 R14 2.60650 -0.00073 -0.00094 0.00000 -0.00094 2.60556 R15 2.19884 -0.00113 -0.00087 0.00000 -0.00087 2.19797 R16 2.04485 -0.00021 -0.00039 0.00000 -0.00039 2.04446 R17 2.04235 0.00018 0.00048 0.00000 0.00048 2.04283 R18 2.93836 -0.00073 -0.00017 0.00000 -0.00017 2.93820 R19 2.06061 0.00063 0.00120 0.00000 0.00120 2.06181 R20 2.06066 0.00083 0.00122 0.00000 0.00122 2.06188 R21 2.96196 -0.00072 -0.00107 0.00000 -0.00107 2.96089 R22 2.88144 -0.00000 0.00056 0.00000 0.00056 2.88199 R23 2.89971 0.00017 -0.00024 0.00000 -0.00024 2.89947 R24 2.84517 -0.00086 -0.00174 0.00000 -0.00174 2.84343 R25 2.06520 0.00043 0.00109 0.00000 0.00109 2.06628 R26 2.06458 0.00001 -0.00032 0.00000 -0.00032 2.06426 R27 2.06493 0.00030 0.00044 0.00000 0.00044 2.06537 R28 2.06509 -0.00025 0.00000 0.00000 0.00000 2.06509 R29 2.59211 0.00009 0.00011 0.00000 0.00011 2.59222 R30 2.04230 -0.00014 -0.00026 0.00000 -0.00026 2.04204 R31 2.77720 -0.00014 -0.00012 0.00000 -0.00012 2.77708 R32 2.69916 0.00079 0.00133 0.00000 0.00133 2.70049 R33 2.65314 -0.00090 -0.00143 0.00000 -0.00143 2.65171 R34 2.65238 -0.00119 -0.00154 0.00000 -0.00154 2.65085 R35 2.61772 0.00020 -0.00022 0.00000 -0.00022 2.61750 R36 2.04993 0.00018 0.00060 0.00000 0.00060 2.05053 R37 2.65225 -0.00089 -0.00100 0.00000 -0.00100 2.65125 R38 2.04950 0.00002 0.00027 0.00000 0.00027 2.04978 R39 2.65027 -0.00067 -0.00104 0.00000 -0.00104 2.64923 R40 2.61934 0.00032 -0.00009 0.00000 -0.00009 2.61925 R41 2.04989 -0.00006 0.00017 0.00000 0.00017 2.05005 R42 2.04869 0.00009 0.00013 0.00000 0.00013 2.04882 R43 2.63867 -0.00043 -0.00047 0.00000 -0.00047 2.63820 R44 2.63954 -0.00009 -0.00035 0.00000 -0.00035 2.63919 R45 2.62001 0.00007 0.00065 0.00000 0.00065 2.62066 R46 2.04622 -0.00005 -0.00007 0.00000 -0.00007 2.04615 R47 2.61993 -0.00015 0.00051 0.00000 0.00051 2.62044 R48 2.62913 0.00022 -0.00015 0.00000 -0.00015 2.62898 R49 2.04892 -0.00009 -0.00002 0.00000 -0.00002 2.04890 R50 2.61911 -0.00026 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0.00189 2.09949 A56 2.09665 -0.00063 -0.00346 0.00000 -0.00346 2.09319 A57 2.09287 0.00034 0.00101 0.00000 0.00101 2.09388 A58 2.09357 0.00057 0.00221 0.00000 0.00221 2.09578 A59 2.09674 -0.00090 -0.00322 0.00000 -0.00322 2.09352 A60 2.08774 0.00063 0.00250 0.00000 0.00250 2.09024 A61 2.09664 -0.00066 -0.00337 0.00000 -0.00337 2.09326 A62 2.09880 0.00003 0.00088 0.00000 0.00088 2.09968 A63 2.10923 -0.00005 -0.00045 0.00000 -0.00045 2.10877 A64 2.08504 -0.00038 -0.00247 0.00000 -0.00247 2.08256 A65 2.08888 0.00043 0.00293 0.00000 0.00293 2.09181 A66 2.10081 -0.00019 -0.00067 0.00000 -0.00067 2.10014 A67 2.14153 -0.00014 -0.00025 0.00000 -0.00024 2.14129 A68 2.04082 0.00033 0.00087 0.00000 0.00087 2.04169 A69 2.09501 -0.00006 0.00037 0.00000 0.00038 2.09539 A70 2.08838 -0.00016 -0.00204 0.00000 -0.00204 2.08634 A71 2.09979 0.00023 0.00166 0.00000 0.00167 2.10146 A72 2.06841 0.00027 0.00220 0.00000 0.00220 2.07060 A73 2.07669 -0.00014 -0.00028 0.00000 -0.00028 2.07641 A74 2.13809 -0.00014 -0.00191 0.00000 -0.00191 2.13617 A75 2.06121 0.00009 0.00155 0.00000 0.00155 2.06277 A76 2.10332 -0.00025 -0.00315 0.00000 -0.00315 2.10017 A77 2.11865 0.00017 0.00160 0.00000 0.00160 2.12025 A78 2.08276 -0.00001 -0.00038 0.00000 -0.00038 2.08238 A79 2.11791 0.00019 0.00181 0.00000 0.00181 2.11972 A80 2.08252 -0.00018 -0.00143 0.00000 -0.00143 2.08109 A81 2.08247 0.00009 0.00088 0.00000 0.00088 2.08335 A82 2.05224 0.00011 -0.00038 0.00000 -0.00038 2.05186 A83 2.14847 -0.00020 -0.00050 0.00000 -0.00050 2.14797 A84 3.14106 0.00002 -0.00131 0.00000 -0.00131 3.13975 A85 3.14603 -0.00025 -0.00164 0.00000 -0.00164 3.14439 D1 0.00803 -0.00036 -0.00502 0.00000 -0.00502 0.00302 D2 3.10949 0.00006 0.00727 0.00000 0.00727 3.11676 D3 0.00213 0.00029 0.00295 0.00000 0.00295 0.00508 D4 -3.11604 0.00015 0.00436 0.00000 0.00436 -3.11169 D5 1.29282 -0.00017 -0.04650 0.00000 -0.04650 1.24632 D6 -0.81271 0.00078 -0.04667 0.00000 -0.04667 -0.85938 D7 -2.91106 -0.00007 -0.04618 0.00000 -0.04618 -2.95724 D8 0.00132 0.00006 0.00134 0.00000 0.00134 0.00266 D9 3.11079 0.00009 -0.00294 0.00000 -0.00295 3.10784 D10 -0.00312 -0.00001 -0.00105 0.00000 -0.00105 -0.00417 D11 -3.12658 -0.00016 -0.00689 0.00000 -0.00689 -3.13347 D12 -3.10911 -0.00003 0.00400 0.00000 0.00399 -3.10512 D13 0.05062 -0.00018 -0.00184 0.00000 -0.00185 0.04877 D14 -1.56495 -0.00003 -0.01469 0.00000 -0.01469 -1.57963 D15 2.56864 0.00008 -0.01306 0.00000 -0.01306 2.55558 D16 0.53200 -0.00006 -0.01556 0.00000 -0.01556 0.51643 D17 1.53752 0.00000 -0.02012 0.00000 -0.02012 1.51740 D18 -0.61208 0.00011 -0.01850 0.00000 -0.01850 -0.63058 D19 -2.64872 -0.00003 -0.02100 0.00000 -0.02100 -2.66972 D20 0.00086 -0.00009 -0.00125 0.00000 -0.00126 -0.00039 D21 3.13322 0.00002 -0.00033 0.00000 -0.00033 3.13289 D22 -0.00265 0.00009 0.00065 0.00000 0.00065 -0.00200 D23 -3.13483 -0.00003 -0.00029 0.00000 -0.00029 -3.13512 D24 0.00335 -0.00005 0.00026 0.00000 0.00026 0.00361 D25 3.12599 0.00012 0.00636 0.00000 0.00636 3.13235 D26 -0.01592 0.00032 0.00562 0.00000 0.00562 -0.01029 D27 -3.11689 -0.00009 -0.00672 0.00000 -0.00671 -3.12359 D28 0.01782 -0.00010 -0.00331 0.00000 -0.00331 0.01451 D29 -3.13726 -0.00013 -0.00448 0.00000 -0.00448 3.14144 D30 0.93634 -0.00012 -0.02102 0.00000 -0.02102 0.91532 D31 3.05426 -0.00042 -0.02309 0.00000 -0.02309 3.03118 D32 -1.11598 0.00009 -0.02158 0.00000 -0.02158 -1.13757 D33 3.06628 -0.00001 -0.01786 0.00000 -0.01786 3.04841 D34 -1.09899 -0.00031 -0.01993 0.00000 -0.01993 -1.11891 D35 1.01395 0.00019 -0.01843 0.00000 -0.01843 0.99553 D36 -1.12977 -0.00009 -0.01811 0.00000 -0.01811 -1.14788 D37 0.98815 -0.00038 -0.02017 0.00000 -0.02017 0.96798 D38 3.10109 0.00012 -0.01867 0.00000 -0.01867 3.08242 D39 -1.10134 0.00081 0.04401 0.00000 0.04401 -1.05734 D40 1.03399 0.00086 0.04050 0.00000 0.04050 1.07449 D41 3.09784 0.00031 0.03977 0.00000 0.03977 3.13761 D42 3.07202 0.00064 0.04168 0.00000 0.04169 3.11371 D43 -1.07583 0.00069 0.03818 0.00000 0.03818 -1.03765 D44 0.98802 0.00014 0.03745 0.00000 0.03745 1.02547 D45 0.96487 0.00074 0.04184 0.00000 0.04184 1.00672 D46 3.10021 0.00079 0.03834 0.00000 0.03833 3.13855 D47 -1.11913 0.00024 0.03760 0.00000 0.03760 -1.08152 D48 -0.01537 -0.00008 -0.00598 0.00000 -0.00598 -0.02136 D49 3.13342 0.00013 -0.00089 0.00000 -0.00089 3.13253 D50 2.06403 0.00051 -0.00265 0.00000 -0.00266 2.06137 D51 -1.07036 0.00071 0.00243 0.00000 0.00244 -1.06792 D52 -2.11625 -0.00027 -0.00213 0.00000 -0.00213 -2.11838 D53 1.03255 -0.00006 0.00296 0.00000 0.00296 1.03551 D54 1.01957 -0.00043 -0.01068 0.00000 -0.01068 1.00888 D55 3.11453 -0.00048 -0.00981 0.00000 -0.00981 3.10472 D56 -1.08161 -0.00029 -0.00654 0.00000 -0.00654 -1.08815 D57 -1.12838 0.00010 -0.00443 0.00000 -0.00443 -1.13281 D58 0.96659 0.00006 -0.00356 0.00000 -0.00356 0.96303 D59 3.05363 0.00025 -0.00029 0.00000 -0.00029 3.05334 D60 3.09466 0.00006 -0.00751 0.00000 -0.00751 3.08715 D61 -1.09356 0.00001 -0.00664 0.00000 -0.00664 -1.10019 D62 0.99349 0.00020 -0.00337 0.00000 -0.00336 0.99012 D63 2.38384 -0.00036 -0.00927 0.00000 -0.00927 2.37457 D64 -0.80203 0.00010 0.00423 0.00000 0.00424 -0.79780 D65 -1.74346 -0.00003 -0.01405 0.00000 -0.01405 -1.75751 D66 1.35385 0.00043 -0.00055 0.00000 -0.00055 1.35330 D67 0.32297 0.00011 -0.00920 0.00000 -0.00920 0.31377 D68 -2.86290 0.00058 0.00431 0.00000 0.00431 -2.85860 D69 -0.01144 -0.00017 -0.00052 0.00000 -0.00052 -0.01196 D70 -3.13849 -0.00013 0.00076 0.00000 0.00076 -3.13774 D71 3.10425 -0.00001 -0.00199 0.00000 -0.00199 3.10226 D72 -0.02280 0.00003 -0.00071 0.00000 -0.00071 -0.02352 D73 2.86041 0.00007 -0.00171 0.00000 -0.00171 2.85869 D74 -0.28154 0.00006 -0.00304 0.00000 -0.00304 -0.28459 D75 -0.29648 0.00003 -0.00304 0.00000 -0.00304 -0.29952 D76 2.84476 0.00001 -0.00437 0.00000 -0.00437 2.84039 D77 3.13160 -0.00003 -0.00286 0.00000 -0.00286 3.12874 D78 -0.02702 -0.00007 -0.00515 0.00000 -0.00515 -0.03216 D79 -0.00964 -0.00002 -0.00154 0.00000 -0.00154 -0.01118 D80 3.11493 -0.00006 -0.00383 0.00000 -0.00383 3.11110 D81 -3.13495 0.00003 0.00292 0.00000 0.00292 -3.13202 D82 -0.00321 0.00007 0.00423 0.00000 0.00423 0.00102 D83 0.00629 0.00002 0.00163 0.00000 0.00163 0.00792 D84 3.13803 0.00006 0.00293 0.00000 0.00293 3.14096 D85 0.00670 -0.00001 -0.00002 0.00000 -0.00002 0.00668 D86 3.13905 -0.00002 -0.00052 0.00000 -0.00052 3.13853 D87 -3.11811 0.00004 0.00227 0.00000 0.00227 -3.11585 D88 0.01423 0.00003 0.00177 0.00000 0.00177 0.01600 D89 3.13769 0.00003 0.00181 0.00000 0.00181 3.13950 D90 -0.00033 0.00003 0.00154 0.00000 0.00154 0.00120 D91 0.00534 0.00003 0.00228 0.00000 0.00228 0.00762 D92 -3.13268 0.00004 0.00200 0.00000 0.00200 -3.13068 D93 -3.14098 -0.00002 -0.00173 0.00000 -0.00173 3.14048 D94 0.00523 -0.00005 -0.00258 0.00000 -0.00258 0.00264 D95 -0.00296 -0.00002 -0.00145 0.00000 -0.00145 -0.00442 D96 -3.13994 -0.00005 -0.00231 0.00000 -0.00231 3.14093 D97 -0.00008 -0.00000 -0.00014 0.00000 -0.00014 -0.00022 D98 -3.13179 -0.00004 -0.00142 0.00000 -0.00142 -3.13321 D99 3.13690 0.00002 0.00071 0.00000 0.00071 3.13760 D100 0.00518 -0.00002 -0.00057 0.00000 -0.00057 0.00461 D101 -3.13046 0.00005 0.00231 0.00000 0.00232 -3.12815 D102 0.01411 0.00001 -0.00193 0.00000 -0.00194 0.01218 D103 0.00433 -0.00014 -0.00250 0.00000 -0.00250 0.00183 D104 -3.13428 -0.00019 -0.00675 0.00000 -0.00675 -3.14103 D105 -0.00930 0.00005 -0.00281 0.00000 -0.00281 -0.01211 D106 3.13094 -0.00006 -0.00308 0.00000 -0.00308 3.12786 D107 3.13926 0.00025 0.00213 0.00000 0.00213 3.14139 D108 -0.00368 0.00014 0.00186 0.00000 0.00186 -0.00182 D109 3.13914 0.00006 0.00153 0.00000 0.00153 3.14066 D110 -0.00236 0.00005 0.00162 0.00000 0.00162 -0.00074 D111 -0.00546 0.00011 0.00581 0.00000 0.00581 0.00035 D112 3.13623 0.00009 0.00591 0.00000 0.00591 -3.14105 D113 3.14112 0.00004 0.00017 0.00000 0.00017 3.14129 D114 0.00125 -0.00004 -0.00111 0.00000 -0.00111 0.00014 D115 -0.00057 0.00006 0.00007 0.00000 0.00007 -0.00050 D116 -3.14043 -0.00002 -0.00121 0.00000 -0.00121 3.14154 D117 0.00132 -0.00006 -0.00076 0.00000 -0.00076 0.00055 D118 -3.13922 -0.00009 -0.00053 0.00000 -0.00053 -3.13975 D119 3.14116 0.00002 0.00053 0.00000 0.00053 -3.14150 D120 0.00063 -0.00001 0.00076 0.00000 0.00076 0.00139 D121 3.14113 -0.00015 -0.00050 0.00000 -0.00050 3.14063 D122 0.00086 -0.00004 -0.00023 0.00000 -0.00023 0.00063 D123 -0.00150 -0.00012 -0.00072 0.00000 -0.00072 -0.00222 D124 3.14142 -0.00001 -0.00046 0.00000 -0.00046 3.14096 Item Value Threshold Converged? Maximum Force 0.002438 0.000002 NO RMS Force 0.000454 0.000001 NO Maximum Displacement 0.239864 0.000006 NO RMS Displacement 0.057445 0.000004 NO Predicted change in Energy=-1.801280D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.969266 7.953382 6.687101 2 9 0 -2.016510 10.798295 2.789963 3 9 0 2.381457 9.384259 -0.050154 4 8 0 1.083335 8.430118 4.465117 5 7 0 1.118101 11.204097 5.095019 6 7 0 2.111878 10.934565 5.969266 7 7 0 2.722915 12.600974 4.567132 8 7 0 -0.485168 7.380724 6.492975 9 7 0 3.763714 4.219383 11.989756 10 6 0 3.047990 11.796351 5.612082 11 6 0 1.501149 12.195003 4.268079 12 6 0 -0.108416 10.439179 5.111657 13 6 0 -0.055153 9.197812 4.176963 14 6 0 -1.352504 8.342225 4.376526 15 6 0 -1.369218 7.122160 3.446290 16 6 0 -1.471180 7.887933 5.806068 17 6 0 -2.187209 7.258502 8.045970 18 6 0 -0.863861 7.025290 7.770221 19 6 0 2.981411 4.699437 11.275341 20 6 0 0.124512 6.436114 8.684339 21 6 0 -0.110800 6.371927 10.066201 22 6 0 0.819782 5.801180 10.918743 23 6 0 2.017275 5.286874 10.399264 24 6 0 2.268252 5.353508 9.021610 25 6 0 1.327967 5.923472 8.177731 26 6 0 0.063165 9.652337 2.726000 27 6 0 1.182408 9.304735 1.967390 28 6 0 1.291669 9.734513 0.653405 29 6 0 0.318623 10.510840 0.042359 30 6 0 -0.803123 10.863744 0.785711 31 6 0 -0.909982 10.433168 2.098484 32 1 0 3.996332 11.849999 6.129994 33 1 0 0.865127 12.587017 3.486797 34 1 0 0.918204 8.006303 5.329382 35 1 0 -2.213542 8.975798 4.146772 36 1 0 -2.738870 7.041823 8.949529 37 1 0 -1.021504 6.787207 10.485237 38 1 0 0.630368 5.758626 11.985925 39 1 0 3.194552 4.956305 8.620260 40 1 0 1.517131 5.968732 7.111132 41 1 0 1.962218 8.699780 2.412724 42 1 0 0.438398 10.828470 -0.987362 43 1 0 -1.596895 11.467704 0.360094 44 1 0 -0.937362 11.091735 4.833386 45 1 0 -0.253531 10.114268 6.143100 46 1 0 -0.486817 6.502237 3.620411 47 1 0 -2.262408 6.518562 3.626327 48 1 0 -1.373970 7.436345 2.399640 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.918227 0.000000 3 F 8.721712 5.422903 0.000000 4 O 4.646297 4.245402 4.794077 0.000000 5 N 5.459711 3.912000 5.601847 2.844810 0.000000 6 N 5.934708 5.212496 6.221699 3.097196 1.350758 7 N 7.648222 5.373093 5.637658 4.482708 2.192113 8 N 2.556632 5.266602 7.419180 2.770134 4.375264 9 N 9.348471 12.701545 13.173686 9.029668 10.164787 10 C 7.220211 5.882995 6.190588 4.062871 2.083888 11 C 6.620244 4.063193 5.227080 3.793119 1.346273 12 C 4.104348 3.026557 5.827231 2.423760 1.445587 13 C 4.042456 2.886560 4.882658 1.403048 2.498906 14 C 2.846731 2.998394 5.884199 2.439034 3.848433 15 C 3.708631 3.789950 5.604443 2.960369 5.056410 16 C 1.739185 4.226639 7.167785 2.935586 4.266956 17 C 1.714934 6.339154 9.536182 4.989153 5.933035 18 C 2.543076 6.353513 8.789487 4.085196 5.342968 19 C 8.188447 11.583476 12.270874 7.993737 9.164001 20 C 3.982779 7.639127 9.490876 4.764161 6.050132 21 C 4.700015 8.727433 10.845558 6.085577 7.040789 22 C 6.074179 9.954535 11.644483 6.973526 7.949608 23 C 6.764319 10.224902 11.229939 6.779847 7.997315 24 C 6.296100 9.318707 9.927571 5.624161 7.139352 25 C 4.980836 7.998591 8.988047 4.486270 6.118183 26 C 5.269953 2.375365 3.626758 2.357773 3.022102 27 C 6.429481 3.624972 2.348303 2.648285 3.659751 28 C 7.598255 4.079284 1.343619 4.034104 4.681638 29 C 7.842411 3.617293 2.352238 4.947219 5.162281 30 C 6.927394 2.343847 3.609584 4.797842 4.730442 31 C 5.607620 1.354942 4.068221 3.685984 3.699551 32 H 8.000847 6.958172 6.847038 4.790924 3.126112 33 H 6.812862 3.462504 5.006689 4.276042 2.136081 34 H 4.118085 4.780838 5.742759 0.976648 3.212595 35 H 2.840726 2.280624 6.236589 3.356861 4.118779 36 H 2.450021 7.250733 10.615980 6.053641 6.859883 37 H 4.424881 8.734763 11.371864 6.585693 7.289806 38 H 6.771399 10.815263 12.691679 7.994035 8.796341 39 H 7.121252 9.760961 9.769544 5.812902 7.468191 40 H 4.924064 7.381314 7.981034 3.639780 5.624321 41 H 6.568634 4.514017 2.590375 2.248882 3.765481 42 H 8.875567 4.505071 2.596071 5.991457 6.131758 43 H 7.366470 2.555084 4.509582 5.767303 5.464450 44 H 4.173027 2.329429 6.146462 3.362001 2.075092 45 H 3.512917 3.849612 6.769968 2.727490 2.041464 46 H 4.203923 4.635268 5.477781 2.625954 5.182443 47 H 3.453505 4.367618 6.579834 3.943554 5.961471 48 H 4.603762 3.444984 4.888669 3.360377 5.260365 6 7 8 9 10 6 N 0.000000 7 N 2.261916 0.000000 8 N 4.432686 6.422747 0.000000 9 N 9.168889 11.244095 7.632933 0.000000 10 C 1.321575 1.358312 5.723368 9.929624 0.000000 11 C 2.203572 1.321726 5.663295 11.329343 2.087579 12 C 2.431174 3.603651 3.377000 10.049253 3.472066 13 C 3.305251 4.410375 2.975002 10.020391 4.294353 14 C 4.610747 5.897653 2.481151 10.056578 5.729043 15 C 5.746118 6.929592 3.182874 10.380940 6.786048 16 C 4.706050 6.429475 1.304348 8.893839 5.977982 17 C 6.025636 8.046964 2.307309 7.759070 7.343241 18 C 5.232675 7.362947 1.378803 6.862364 6.536296 19 C 8.233308 10.368277 6.486717 1.163115 9.079820 20 C 5.617589 7.855481 2.462940 5.392908 6.835029 21 C 6.522488 8.778993 3.731724 4.831705 7.696851 22 C 7.246964 9.497477 4.877015 3.509399 8.310695 23 C 7.178457 9.381244 5.089747 2.592152 8.145721 24 C 6.363133 8.519087 4.252637 3.511771 7.330969 25 C 5.531988 7.718247 2.872185 4.834079 6.635642 26 C 4.044763 4.377042 4.432944 11.359059 4.672841 27 C 4.419873 4.471802 5.192644 11.531339 4.792946 28 C 5.511011 5.057897 6.542022 12.846810 5.650161 29 C 6.206733 5.533792 7.214857 13.935256 6.334335 30 C 5.947393 5.454362 6.693683 13.803411 6.244572 31 C 4.936192 4.898117 5.367442 12.581407 5.465270 32 H 2.101195 2.151300 6.339560 9.623784 1.081880 33 H 3.232281 2.149116 6.161647 12.276784 3.147520 34 H 3.226302 4.994898 1.927369 8.173021 4.356647 35 H 5.086012 6.138992 3.322079 10.948218 6.147063 36 H 6.896750 8.940954 3.350923 7.713154 8.199502 37 H 6.885685 9.101897 4.071618 5.635212 8.087023 38 H 8.073748 10.307034 5.835076 3.491009 9.106311 39 H 6.628692 8.665521 4.893208 3.495783 7.473744 40 H 5.130018 7.205032 2.526864 5.648745 6.209012 41 H 4.203053 4.521001 4.937414 10.725618 4.582963 42 H 7.155869 6.262044 8.288267 14.937983 7.162362 43 H 6.745520 6.135490 7.453293 14.714731 7.018999 44 H 3.257728 3.968164 4.090272 10.979206 4.121394 45 H 2.509634 4.186479 2.765562 9.223411 3.743183 46 H 5.649413 6.956526 3.003892 9.660454 6.670027 47 H 6.642652 7.920499 3.481318 10.561596 7.745877 48 H 6.093514 6.939444 4.189088 11.345262 6.991650 11 12 13 14 15 11 C 0.000000 12 C 2.526904 0.000000 13 C 3.378392 1.554826 0.000000 14 C 4.795727 2.546643 1.566835 0.000000 15 C 5.886262 3.919909 2.563002 1.534333 0.000000 16 C 5.454448 2.974591 2.524856 1.504677 2.483013 17 C 7.228104 4.800862 4.824500 3.916121 4.673838 18 C 6.677140 4.392413 4.276139 3.672908 4.354440 19 C 10.367084 8.971214 8.935496 8.924481 9.278556 20 C 7.386697 5.370553 5.289206 4.936809 5.489904 21 C 8.374056 6.410152 6.532369 6.147869 6.780095 22 C 9.250761 7.489649 7.599620 7.346859 7.897738 23 C 9.250949 7.682681 7.635930 7.547446 7.948613 24 C 8.366036 6.841077 6.606625 6.604476 6.887925 25 C 7.392394 5.644078 5.351679 5.242561 5.576575 26 C 3.303173 2.517920 1.525085 2.538651 2.995386 27 C 3.707885 3.583240 2.534799 3.627140 3.669002 28 C 4.377643 4.725760 3.810175 4.774070 4.658854 29 C 4.700157 5.087758 4.354159 5.126457 5.091042 30 C 4.382785 4.401895 3.851672 4.421972 4.625862 31 C 3.691173 3.117973 2.564549 3.123675 3.604199 32 H 3.132363 4.458294 5.221395 6.632434 7.638316 33 H 1.081018 2.863768 3.579100 4.871115 5.904117 34 H 4.360206 2.649573 1.922287 2.485335 3.091933 35 H 4.917004 2.739351 2.169987 1.093430 2.153957 36 H 8.151625 5.761126 5.884557 4.952313 5.671687 37 H 8.617488 6.560944 6.821963 6.312209 7.055485 38 H 10.087138 8.349187 8.560247 8.277059 8.875975 39 H 8.614398 7.299439 6.949378 7.081627 7.231106 40 H 6.844681 5.159962 4.637714 4.620210 4.805463 41 H 3.983907 3.820639 2.725869 3.869334 3.828265 42 H 5.533219 6.135845 5.438096 6.177381 6.054872 43 H 5.039761 5.084367 4.700836 5.095103 5.334810 44 H 2.735527 1.091062 2.190006 2.817955 4.227063 45 H 3.305157 1.091100 2.178289 2.732886 4.179744 46 H 6.064575 4.226880 2.786074 2.169488 1.092361 47 H 6.840921 4.713505 3.514763 2.171744 1.092947 48 H 5.865339 4.239538 2.828590 2.174663 1.092800 16 17 18 19 20 16 C 0.000000 17 C 2.434347 0.000000 18 C 2.229549 1.371741 0.000000 19 C 7.739834 6.610014 5.699261 0.000000 20 C 3.597007 2.535328 1.469566 4.229800 0.000000 21 C 4.722038 3.029656 2.503100 3.717663 1.403223 22 C 5.978503 4.406654 3.774426 2.452273 2.424686 23 C 6.327107 5.206053 4.270234 1.429039 2.800762 24 C 5.544941 4.942874 3.764434 2.452695 2.425161 25 C 4.161624 3.762462 2.486801 3.718512 1.402767 26 C 3.867060 6.252736 5.762371 10.302360 6.771237 27 C 4.876916 7.245035 6.561702 10.539599 7.380077 28 C 6.131323 8.537168 7.914244 11.875721 8.759999 29 C 6.580530 8.995259 8.559625 12.924501 9.556406 30 C 5.874158 8.223432 7.969993 12.741810 9.102348 31 C 4.532035 6.861662 6.616975 11.499275 7.773037 32 H 6.759925 7.936560 7.041991 8.867649 7.129223 33 H 5.737485 7.648260 7.229794 11.285123 8.086814 34 H 2.439343 4.193166 3.177394 7.109615 3.788294 35 H 2.118446 4.260698 4.330762 9.802617 5.701404 36 H 3.493463 1.080601 2.215107 6.604377 2.938736 37 H 4.827881 2.744268 2.729990 4.583272 2.163297 38 H 6.865936 5.070661 4.648582 2.674737 3.408129 39 H 6.187340 5.881604 4.634003 2.675979 3.408677 40 H 3.783719 4.032315 2.686976 4.593023 2.152397 41 H 4.895110 7.143423 6.284379 9.776885 6.916249 42 H 7.644863 10.061787 9.636146 13.942950 10.626999 43 H 6.518374 8.782855 8.670776 13.634990 9.877915 44 H 3.390490 5.155239 5.016610 9.885194 6.134511 45 H 2.559850 3.938962 3.544264 8.131737 4.486606 46 H 2.768794 4.800922 4.199604 8.595153 5.101124 47 H 2.693044 4.481787 4.402790 9.450623 5.593538 48 H 3.437606 5.707367 5.410390 10.258562 6.537841 21 22 23 24 25 21 C 0.000000 22 C 1.385122 0.000000 23 C 2.411841 1.402982 0.000000 24 C 2.790742 2.428496 1.401913 0.000000 25 C 2.416088 2.790404 2.411558 1.386047 0.000000 26 C 8.041760 9.084323 9.041835 7.935807 6.724993 27 C 8.710023 9.619414 9.377458 8.158019 7.072657 28 C 10.093296 11.003225 10.737307 9.495987 8.434503 29 C 10.853221 11.862875 11.723511 10.536891 9.393987 30 C 10.333597 11.442977 11.466321 10.374299 9.142745 31 C 8.978690 10.111596 10.195887 9.156079 7.893226 32 H 7.897565 8.343309 8.075763 7.317930 6.814479 33 H 9.103205 10.063969 10.119374 9.215561 8.162225 34 H 5.115416 6.009427 5.857214 4.742626 3.552349 35 H 6.800096 8.070864 8.402478 7.547947 6.173136 36 H 2.932996 4.252176 5.272807 5.284589 4.287837 37 H 1.085095 2.133193 3.390069 3.875590 3.404502 38 H 2.147279 1.084696 2.159526 3.410858 3.875069 39 H 3.875575 3.411212 2.158729 1.084842 2.148344 40 H 3.397817 3.874568 3.395127 2.143037 1.084189 41 H 8.263898 9.058665 8.685377 7.414079 6.430044 42 H 11.930785 12.929595 12.761559 11.554353 10.433085 43 H 11.062727 12.224357 12.330848 11.284707 10.020418 44 H 7.095220 8.252824 8.567689 7.793872 6.559520 45 H 5.423671 6.523918 6.824604 6.108195 4.919719 46 H 6.458063 7.447439 7.328058 6.171137 4.939391 47 H 6.791383 7.949457 8.105887 7.140960 5.827538 48 H 7.842496 8.947706 8.950685 7.839291 6.555577 26 27 28 29 30 26 C 0.000000 27 C 1.396074 0.000000 28 C 2.410731 1.386796 0.000000 29 C 2.829172 2.430340 1.386679 0.000000 30 C 2.445953 2.787330 2.383447 1.391197 0.000000 31 C 1.396599 2.380890 2.724635 2.396487 1.385708 32 H 5.646831 5.632390 6.464017 7.237278 7.250437 33 H 3.135969 3.630790 4.043120 4.058735 3.612283 34 H 3.196579 3.613686 4.999095 5.880886 5.636744 35 H 2.767615 4.048504 5.006572 5.061069 4.104918 36 H 7.307427 8.321506 9.608407 10.035936 9.219659 37 H 8.342136 9.151442 10.521516 11.167591 10.523623 38 H 10.061258 10.641930 12.027926 12.858051 12.392010 39 H 8.160919 8.198674 9.482775 10.616224 10.595254 40 H 5.908667 6.139955 7.478916 8.487327 8.328006 41 H 2.147536 1.082774 2.148375 3.405873 3.870017 42 H 3.913201 3.406739 2.148704 1.084232 2.164811 43 H 3.413044 3.871221 3.381387 2.164660 1.084431 44 H 2.741167 3.987572 4.927765 4.986870 4.056312 45 H 3.462694 4.489301 5.715646 6.140332 5.437406 46 H 3.320479 3.656882 4.734316 5.433239 5.211364 47 H 4.004926 4.730919 5.640219 5.953557 5.392516 48 H 2.661295 3.195746 3.928937 4.227785 3.831148 31 32 33 34 35 31 C 0.000000 32 H 6.506336 0.000000 33 H 3.117289 4.163428 0.000000 34 H 4.435159 4.988973 4.937699 0.000000 35 H 2.831728 7.124377 4.791104 3.485157 0.000000 36 H 7.860208 8.742498 8.577844 5.235444 5.204104 37 H 9.145660 8.353364 9.283067 5.641941 6.810802 38 H 11.044705 9.095409 10.904917 7.031675 8.938139 39 H 9.453930 7.373418 9.487172 5.031315 8.088010 40 H 7.137836 6.457428 7.573811 2.772191 5.634519 41 H 3.369408 5.280114 4.179456 3.174551 4.529910 42 H 3.390698 8.022417 4.826249 6.935135 6.068320 43 H 2.136379 8.045004 4.134088 6.557503 4.574799 44 H 2.813210 5.157276 2.701506 3.634423 2.564618 45 H 4.109933 4.590672 3.797608 2.545312 3.020445 46 H 4.236454 7.415875 6.234593 2.675235 3.062211 47 H 4.414465 8.594440 6.828403 3.902572 2.512222 48 H 3.047446 7.888982 5.720567 3.763284 2.475332 36 37 38 39 40 36 H 0.000000 37 H 2.317881 0.000000 38 H 4.713603 2.457382 0.000000 39 H 6.297880 4.960390 4.306559 0.000000 40 H 4.758653 4.301065 4.959244 2.473098 0.000000 41 H 8.220637 8.816235 10.102989 7.352942 5.452684 42 H 11.098446 12.250863 13.930051 11.592459 9.506120 43 H 9.729898 11.169452 13.142078 11.557968 9.247290 44 H 6.048954 7.104890 9.058623 8.310032 6.120280 45 H 4.846944 5.523882 7.341083 6.680582 4.610619 46 H 5.810542 6.891512 8.472478 6.398506 4.060243 47 H 5.370036 6.975432 8.878543 7.560319 5.170212 48 H 6.702212 8.119267 9.936245 8.106671 5.719311 41 42 43 44 45 41 H 0.000000 42 H 4.291146 0.000000 43 H 4.953986 2.523226 0.000000 44 H 4.470864 5.986913 4.537254 0.000000 45 H 4.563554 7.199468 6.089300 1.771558 0.000000 46 H 3.505064 6.387791 6.042996 4.768416 4.411933 47 H 4.906935 6.867007 5.967009 4.911889 4.826887 48 H 3.567435 5.124741 4.523416 4.413119 4.737104 46 47 48 46 H 0.000000 47 H 1.775676 0.000000 48 H 1.774790 1.770992 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2299303 0.0722738 0.0653944 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3118.9982087446 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-53453.chk" B after Tr= -0.000891 0.004399 -0.003565 Rot= 1.000000 -0.000045 -0.000051 -0.000184 Ang= -0.02 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 3731 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 3731 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= 40538928. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 912. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 3141 1661. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 912. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 2423 591. Error on total polarization charges = 0.00935 SCF Done: E(RAPF) = -1794.20709102 A.U. after 10 cycles NFock= 10 Conv=0.52D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000251876 0.000173581 -0.000050041 2 9 0.000171935 0.000164473 0.000031741 3 9 0.000254494 -0.000090664 -0.000148092 4 8 0.000293698 0.000439669 0.000135914 5 7 0.000712557 0.000033435 0.000280214 6 7 -0.000054281 -0.000374473 0.000144492 7 7 0.000212399 0.000200714 -0.000124572 8 7 0.000319426 0.000206862 0.000020608 9 7 -0.000004123 0.000091380 -0.000092066 10 6 -0.000583336 0.000131867 -0.000321872 11 6 -0.000279860 -0.000091426 0.000239281 12 6 0.000013780 -0.000272057 -0.000301070 13 6 -0.000499705 0.000068414 -0.000130518 14 6 0.000361105 0.000154520 0.000136925 15 6 0.000019154 -0.000044928 0.000075001 16 6 -0.000729532 -0.000051921 -0.000067871 17 6 0.000011142 -0.000094245 -0.000141243 18 6 0.000181542 -0.000010531 0.000001237 19 6 0.000043533 -0.000191773 0.000215142 20 6 0.000138059 -0.000035914 -0.000040004 21 6 0.000012909 -0.000007501 -0.000219105 22 6 0.000215748 -0.000083969 -0.000063644 23 6 -0.000082798 0.000102595 -0.000055730 24 6 -0.000011235 -0.000019598 0.000179377 25 6 -0.000287571 0.000141510 0.000042299 26 6 -0.000094188 -0.000238576 -0.000124853 27 6 0.000077183 0.000049135 0.000087500 28 6 -0.000485891 0.000216172 0.000280720 29 6 0.000265009 -0.000122140 -0.000163398 30 6 -0.000032619 -0.000039806 0.000122632 31 6 -0.000136954 0.000154416 0.000030261 32 1 -0.000042557 -0.000021121 -0.000019691 33 1 0.000069809 0.000041453 -0.000070262 34 1 -0.000122617 -0.000589774 0.000159590 35 1 0.000048638 0.000025515 0.000000725 36 1 -0.000041825 0.000024129 -0.000053871 37 1 -0.000014215 0.000000135 -0.000019395 38 1 0.000037009 -0.000013133 -0.000020013 39 1 -0.000031863 0.000013141 0.000043064 40 1 -0.000010140 0.000016255 -0.000020703 41 1 0.000003219 -0.000007958 -0.000027196 42 1 -0.000039346 0.000013223 0.000035369 43 1 0.000000515 0.000002760 -0.000013637 44 1 -0.000026281 0.000163454 -0.000179305 45 1 -0.000073263 -0.000069872 0.000130923 46 1 0.000009780 -0.000042561 -0.000011508 47 1 -0.000030645 -0.000067334 0.000023201 48 1 -0.000009677 -0.000047534 0.000063443 ------------------------------------------------------------------- Cartesian Forces: Max 0.000729532 RMS 0.000184658 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000638575 RMS 0.000143868 Search for a local minimum. Step number 5 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -1.70D-04 DEPred=-1.80D-04 R= 9.41D-01 TightC=F SS= 1.41D+00 RLast= 1.68D-01 DXNew= 2.1213D-01 5.0534D-01 Trust test= 9.41D-01 RLast= 1.68D-01 DXMaxT set to 2.12D-01 ITU= 1 -1 -1 1 0 Eigenvalues --- 0.00241 0.00313 0.00495 0.00691 0.00837 Eigenvalues --- 0.01092 0.01167 0.01280 0.01484 0.01634 Eigenvalues --- 0.01694 0.01707 0.01746 0.01792 0.01914 Eigenvalues --- 0.01997 0.02069 0.02076 0.02131 0.02138 Eigenvalues --- 0.02170 0.02173 0.02174 0.02176 0.02204 Eigenvalues --- 0.02208 0.02210 0.02227 0.02234 0.02244 Eigenvalues --- 0.02255 0.02260 0.02263 0.02344 0.02467 Eigenvalues --- 0.02515 0.02522 0.02550 0.04184 0.04493 Eigenvalues --- 0.04905 0.05382 0.05453 0.05578 0.05614 Eigenvalues --- 0.05901 0.06689 0.07213 0.09592 0.12689 Eigenvalues --- 0.15647 0.15995 0.15997 0.15999 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16001 0.16036 0.16423 0.16586 Eigenvalues --- 0.17519 0.18717 0.20052 0.21889 0.22032 Eigenvalues --- 0.22343 0.22808 0.23163 0.23512 0.23705 Eigenvalues --- 0.23758 0.24242 0.24623 0.24842 0.24990 Eigenvalues --- 0.24999 0.24999 0.25000 0.25000 0.25107 Eigenvalues --- 0.25917 0.26333 0.27275 0.29036 0.29409 Eigenvalues --- 0.30448 0.30693 0.33289 0.34166 0.34423 Eigenvalues --- 0.34494 0.34563 0.34614 0.34664 0.35333 Eigenvalues --- 0.35398 0.35414 0.35450 0.35454 0.35496 Eigenvalues --- 0.35512 0.35677 0.35811 0.35841 0.35950 Eigenvalues --- 0.36247 0.39081 0.41033 0.41619 0.42346 Eigenvalues --- 0.42847 0.42985 0.44768 0.45369 0.45758 Eigenvalues --- 0.46625 0.46646 0.46887 0.46890 0.47470 Eigenvalues --- 0.47704 0.48013 0.48104 0.49107 0.51946 Eigenvalues --- 0.51986 0.53629 0.54155 0.56564 0.59069 Eigenvalues --- 0.62354 0.63591 1.26249 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 5 4 3 2 1 RFO step: Lambda=-8.06312036D-05. DidBck=F Rises=F RFO-DIIS coefs: 3.00000 -0.64386 -0.46820 -0.18707 -0.70087 Iteration 1 RMS(Cart)= 0.02301260 RMS(Int)= 0.00012622 Iteration 2 RMS(Cart)= 0.00020283 RMS(Int)= 0.00000538 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000538 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28658 -0.00036 -0.00013 -0.00279 -0.00291 3.28367 R2 3.24076 0.00002 -0.00028 0.00010 -0.00018 3.24058 R3 2.56047 -0.00008 -0.00032 -0.00066 -0.00098 2.55949 R4 2.53907 0.00031 0.00060 0.00168 0.00228 2.54135 R5 2.65138 0.00028 0.00054 0.00149 0.00203 2.65341 R6 1.84560 0.00042 0.00022 0.00279 0.00302 1.84861 R7 2.55256 -0.00030 0.00034 -0.00138 -0.00104 2.55152 R8 2.54409 -0.00007 -0.00058 -0.00041 -0.00099 2.54310 R9 2.73176 -0.00002 0.00061 0.00092 0.00153 2.73330 R10 2.49742 0.00004 0.00006 0.00008 0.00014 2.49756 R11 2.56684 -0.00006 0.00009 -0.00001 0.00008 2.56692 R12 2.49770 -0.00015 0.00082 -0.00035 0.00046 2.49816 R13 2.46486 0.00012 0.00011 0.00101 0.00112 2.46598 R14 2.60556 -0.00018 0.00011 -0.00010 0.00000 2.60556 R15 2.19797 -0.00010 0.00013 0.00004 0.00016 2.19813 R16 2.04446 -0.00005 0.00015 -0.00036 -0.00021 2.04424 R17 2.04283 0.00003 -0.00004 -0.00008 -0.00012 2.04271 R18 2.93820 -0.00034 -0.00006 -0.00121 -0.00127 2.93693 R19 2.06181 0.00016 -0.00021 0.00035 0.00014 2.06195 R20 2.06188 0.00015 -0.00010 0.00003 -0.00006 2.06182 R21 2.96089 -0.00047 -0.00045 -0.00077 -0.00122 2.95967 R22 2.88199 -0.00008 0.00029 -0.00180 -0.00150 2.88049 R23 2.89947 0.00007 -0.00000 0.00026 0.00026 2.89973 R24 2.84343 -0.00040 -0.00012 -0.00005 -0.00017 2.84326 R25 2.06628 -0.00002 -0.00018 -0.00008 -0.00026 2.06603 R26 2.06426 0.00003 0.00007 0.00006 0.00013 2.06439 R27 2.06537 0.00007 -0.00012 0.00027 0.00016 2.06553 R28 2.06509 -0.00007 0.00002 -0.00021 -0.00019 2.06490 R29 2.59222 0.00010 0.00007 -0.00009 -0.00003 2.59219 R30 2.04204 -0.00003 0.00008 -0.00016 -0.00008 2.04196 R31 2.77708 -0.00003 -0.00005 0.00013 0.00008 2.77716 R32 2.70049 0.00014 -0.00025 0.00032 0.00006 2.70055 R33 2.65171 -0.00016 0.00027 -0.00035 -0.00008 2.65163 R34 2.65085 -0.00027 0.00032 -0.00063 -0.00032 2.65053 R35 2.61750 0.00013 -0.00004 0.00049 0.00044 2.61794 R36 2.05053 0.00000 -0.00008 -0.00009 -0.00017 2.05037 R37 2.65125 -0.00023 0.00027 -0.00073 -0.00046 2.65079 R38 2.04978 -0.00003 -0.00001 -0.00019 -0.00020 2.04958 R39 2.64923 -0.00012 0.00022 -0.00032 -0.00010 2.64913 R40 2.61925 0.00016 -0.00007 0.00059 0.00051 2.61976 R41 2.05005 -0.00005 0.00002 -0.00028 -0.00026 2.04979 R42 2.04882 0.00002 -0.00000 0.00001 0.00000 2.04882 R43 2.63820 -0.00010 0.00017 -0.00048 -0.00031 2.63789 R44 2.63919 0.00007 0.00003 0.00020 0.00023 2.63942 R45 2.62066 -0.00009 -0.00002 -0.00052 -0.00054 2.62013 R46 2.04615 -0.00000 -0.00002 0.00013 0.00011 2.04626 R47 2.62044 -0.00015 -0.00002 -0.00048 -0.00051 2.61994 R48 2.62898 0.00011 -0.00004 0.00044 0.00040 2.62938 R49 2.04890 -0.00003 0.00002 -0.00015 -0.00012 2.04878 R50 2.61861 -0.00003 0.00006 0.00007 0.00014 2.61874 R51 2.04928 0.00001 -0.00003 -0.00000 -0.00003 2.04925 A1 1.56414 -0.00014 0.00005 -0.00002 0.00003 1.56417 A2 1.85666 0.00027 -0.00094 -0.00167 -0.00261 1.85405 A3 1.91250 0.00030 -0.00037 0.00291 0.00253 1.91503 A4 2.10737 0.00017 0.00081 0.00069 0.00149 2.10886 A5 2.26262 -0.00046 -0.00043 -0.00344 -0.00388 2.25874 A6 1.78860 -0.00045 0.00105 -0.00495 -0.00390 1.78470 A7 1.78579 -0.00033 0.00071 -0.00395 -0.00324 1.78254 A8 1.96109 -0.00007 -0.00044 0.00081 0.00037 1.96146 A9 2.00940 0.00044 -0.00120 0.00538 0.00418 2.01358 A10 2.12216 -0.00023 0.00060 -0.00297 -0.00237 2.11979 A11 2.15159 -0.00020 0.00061 -0.00241 -0.00180 2.14979 A12 1.92848 0.00004 -0.00017 0.00061 0.00043 1.92891 A13 2.14533 0.00008 -0.00020 0.00107 0.00086 2.14619 A14 2.20931 -0.00012 0.00039 -0.00170 -0.00132 2.20799 A15 1.96761 0.00025 -0.00047 0.00235 0.00188 1.96948 A16 1.90203 -0.00017 -0.00039 -0.00250 -0.00289 1.89914 A17 1.85594 -0.00000 0.00080 -0.00049 0.00032 1.85626 A18 1.92860 -0.00003 0.00021 0.00128 0.00150 1.93010 A19 1.91250 -0.00013 0.00020 -0.00161 -0.00141 1.91109 A20 1.89458 0.00007 -0.00035 0.00087 0.00052 1.89510 A21 1.91897 0.00014 -0.00028 -0.00153 -0.00182 1.91715 A22 1.92510 -0.00016 -0.00106 0.00214 0.00107 1.92617 A23 1.87079 -0.00001 0.00092 -0.00083 0.00010 1.87089 A24 1.90820 -0.00022 -0.00049 -0.00048 -0.00097 1.90723 A25 1.91415 -0.00010 0.00005 0.00093 0.00098 1.91513 A26 1.92640 0.00037 0.00090 -0.00024 0.00066 1.92706 A27 1.94552 0.00035 0.00010 0.00143 0.00152 1.94704 A28 1.92963 -0.00052 -0.00147 -0.00007 -0.00154 1.92809 A29 1.88479 0.00007 0.00071 -0.00049 0.00023 1.88501 A30 1.91247 0.00003 0.00014 -0.00113 -0.00101 1.91147 A31 1.90158 -0.00008 0.00016 -0.00008 0.00008 1.90166 A32 1.88858 0.00015 0.00043 0.00032 0.00075 1.88933 A33 1.92392 0.00003 0.00038 0.00077 0.00114 1.92506 A34 1.92643 0.00001 -0.00043 -0.00004 -0.00047 1.92596 A35 1.93062 0.00004 0.00013 -0.00018 -0.00005 1.93056 A36 1.89703 -0.00004 -0.00013 -0.00049 -0.00062 1.89641 A37 1.89583 -0.00003 0.00025 0.00010 0.00034 1.89617 A38 1.88914 -0.00002 -0.00017 -0.00018 -0.00036 1.88878 A39 1.98123 0.00021 0.00024 -0.00001 0.00021 1.98144 A40 2.13869 0.00043 0.00050 0.00267 0.00314 2.14184 A41 2.16291 -0.00064 -0.00063 -0.00269 -0.00334 2.15957 A42 1.92788 0.00012 -0.00012 0.00093 0.00080 1.92868 A43 2.10714 -0.00013 -0.00017 -0.00123 -0.00140 2.10574 A44 2.24785 0.00001 0.00031 0.00040 0.00070 2.24855 A45 1.99035 -0.00012 0.00029 -0.00173 -0.00145 1.98890 A46 2.08845 0.00000 -0.00013 0.00106 0.00093 2.08939 A47 2.20428 0.00012 -0.00015 0.00067 0.00052 2.20480 A48 2.11545 0.00003 -0.00017 -0.00038 -0.00055 2.11490 A49 2.09309 0.00004 -0.00008 0.00083 0.00075 2.09384 A50 2.07465 -0.00006 0.00025 -0.00045 -0.00020 2.07444 A51 2.10867 0.00005 -0.00014 0.00034 0.00020 2.10887 A52 2.09848 -0.00005 0.00029 -0.00020 0.00009 2.09857 A53 2.07587 -0.00000 -0.00014 -0.00014 -0.00028 2.07559 A54 2.09046 0.00004 -0.00026 0.00003 -0.00023 2.09024 A55 2.09949 0.00002 -0.00029 -0.00005 -0.00034 2.09915 A56 2.09319 -0.00006 0.00055 0.00002 0.00057 2.09376 A57 2.09388 0.00004 -0.00020 0.00016 -0.00004 2.09384 A58 2.09578 0.00007 -0.00034 0.00005 -0.00029 2.09549 A59 2.09352 -0.00011 0.00054 -0.00022 0.00032 2.09384 A60 2.09024 0.00007 -0.00040 0.00010 -0.00031 2.08993 A61 2.09326 -0.00006 0.00054 -0.00002 0.00052 2.09378 A62 2.09968 -0.00001 -0.00013 -0.00008 -0.00021 2.09947 A63 2.10877 0.00001 0.00002 0.00021 0.00022 2.10900 A64 2.08256 -0.00002 0.00031 0.00040 0.00070 2.08327 A65 2.09181 0.00002 -0.00033 -0.00060 -0.00093 2.09089 A66 2.10014 -0.00012 0.00039 -0.00104 -0.00067 2.09948 A67 2.14129 0.00008 -0.00011 0.00044 0.00032 2.14161 A68 2.04169 0.00004 -0.00024 0.00056 0.00031 2.04199 A69 2.09539 -0.00004 0.00003 -0.00058 -0.00055 2.09484 A70 2.08634 0.00004 0.00025 0.00066 0.00090 2.08724 A71 2.10146 -0.00001 -0.00026 -0.00009 -0.00036 2.10110 A72 2.07060 -0.00008 -0.00022 -0.00083 -0.00106 2.06954 A73 2.07641 -0.00003 0.00005 -0.00010 -0.00005 2.07636 A74 2.13617 0.00011 0.00018 0.00093 0.00111 2.13728 A75 2.06277 -0.00007 -0.00016 -0.00061 -0.00078 2.06199 A76 2.10017 0.00008 0.00034 0.00113 0.00147 2.10164 A77 2.12025 -0.00001 -0.00018 -0.00051 -0.00069 2.11956 A78 2.08238 0.00002 0.00003 0.00022 0.00025 2.08263 A79 2.11972 -0.00002 -0.00021 -0.00052 -0.00073 2.11898 A80 2.08109 0.00000 0.00018 0.00030 0.00048 2.08157 A81 2.08335 0.00003 -0.00019 -0.00005 -0.00024 2.08311 A82 2.05186 0.00004 0.00001 0.00056 0.00057 2.05243 A83 2.14797 -0.00007 0.00018 -0.00052 -0.00034 2.14763 A84 3.13975 0.00011 0.00075 0.00397 0.00472 3.14447 A85 3.14439 -0.00012 -0.00101 -0.00200 -0.00301 3.14138 D1 0.00302 -0.00013 -0.00050 -0.00315 -0.00365 -0.00063 D2 3.11676 -0.00003 0.00120 -0.00436 -0.00317 3.11359 D3 0.00508 0.00011 0.00033 0.00388 0.00420 0.00929 D4 -3.11169 0.00003 -0.00020 0.00010 -0.00009 -3.11177 D5 1.24632 0.00018 0.00535 0.02322 0.02857 1.27489 D6 -0.85938 0.00047 0.00683 0.02343 0.03026 -0.82912 D7 -2.95724 0.00013 0.00580 0.02299 0.02879 -2.92845 D8 0.00266 0.00003 -0.00003 0.00042 0.00038 0.00304 D9 3.10784 0.00004 -0.00011 0.00439 0.00431 3.11215 D10 -0.00417 -0.00001 0.00028 -0.00066 -0.00038 -0.00455 D11 -3.13347 -0.00002 0.00058 0.00121 0.00178 -3.13169 D12 -3.10512 -0.00005 0.00028 -0.00522 -0.00492 -3.11003 D13 0.04877 -0.00006 0.00058 -0.00335 -0.00275 0.04602 D14 -1.57963 0.00005 0.00075 0.00942 0.01018 -1.56946 D15 2.55558 0.00004 0.00109 0.00798 0.00907 2.56465 D16 0.51643 0.00004 0.00125 0.00849 0.00974 0.52618 D17 1.51740 0.00009 0.00070 0.01445 0.01515 1.53255 D18 -0.63058 0.00008 0.00104 0.01301 0.01405 -0.61653 D19 -2.66972 0.00008 0.00120 0.01351 0.01472 -2.65500 D20 -0.00039 -0.00004 -0.00022 -0.00007 -0.00028 -0.00067 D21 3.13289 0.00001 -0.00003 0.00050 0.00047 3.13336 D22 -0.00200 0.00004 0.00038 -0.00031 0.00007 -0.00193 D23 -3.13512 -0.00001 0.00019 -0.00088 -0.00069 -3.13581 D24 0.00361 -0.00002 -0.00038 0.00056 0.00018 0.00379 D25 3.13235 -0.00000 -0.00069 -0.00137 -0.00206 3.13029 D26 -0.01029 0.00011 0.00053 0.00149 0.00202 -0.00827 D27 -3.12359 -0.00002 -0.00118 0.00262 0.00142 -3.12218 D28 0.01451 -0.00002 -0.00027 0.00159 0.00131 0.01583 D29 3.14144 -0.00002 0.00002 0.00174 0.00176 -3.13998 D30 0.91532 0.00013 0.00744 -0.01401 -0.00657 0.90875 D31 3.03118 -0.00013 0.00562 -0.01263 -0.00700 3.02417 D32 -1.13757 0.00012 0.00646 -0.01264 -0.00619 -1.14376 D33 3.04841 0.00006 0.00677 -0.01465 -0.00789 3.04053 D34 -1.11891 -0.00020 0.00494 -0.01327 -0.00832 -1.12724 D35 0.99553 0.00005 0.00578 -0.01329 -0.00751 0.98802 D36 -1.14788 0.00005 0.00660 -0.01380 -0.00721 -1.15508 D37 0.96798 -0.00020 0.00478 -0.01242 -0.00764 0.96034 D38 3.08242 0.00005 0.00561 -0.01244 -0.00683 3.07559 D39 -1.05734 0.00008 -0.00192 0.00490 0.00297 -1.05436 D40 1.07449 -0.00001 -0.00274 0.00439 0.00166 1.07615 D41 3.13761 -0.00008 -0.00262 0.00444 0.00182 3.13943 D42 3.11371 0.00015 -0.00057 0.00575 0.00517 3.11888 D43 -1.03765 0.00007 -0.00139 0.00524 0.00386 -1.03379 D44 1.02547 -0.00000 -0.00128 0.00530 0.00402 1.02949 D45 1.00672 0.00019 -0.00088 0.00506 0.00417 1.01089 D46 3.13855 0.00010 -0.00170 0.00456 0.00286 3.14140 D47 -1.08152 0.00003 -0.00159 0.00461 0.00302 -1.07851 D48 -0.02136 0.00006 0.00339 0.01585 0.01924 -0.00212 D49 3.13253 0.00017 0.00325 0.01987 0.02311 -3.12754 D50 2.06137 0.00017 0.00361 0.01404 0.01766 2.07903 D51 -1.06792 0.00027 0.00347 0.01806 0.02153 -1.04639 D52 -2.11838 0.00006 0.00360 0.01389 0.01750 -2.10088 D53 1.03551 0.00016 0.00346 0.01791 0.02137 1.05688 D54 1.00888 -0.00021 -0.00005 -0.00046 -0.00051 1.00838 D55 3.10472 -0.00023 -0.00024 -0.00061 -0.00085 3.10387 D56 -1.08815 -0.00023 -0.00066 -0.00097 -0.00164 -1.08979 D57 -1.13281 0.00019 0.00167 -0.00055 0.00112 -1.13169 D58 0.96303 0.00017 0.00148 -0.00070 0.00078 0.96381 D59 3.05334 0.00018 0.00106 -0.00107 -0.00001 3.05334 D60 3.08715 0.00003 0.00099 -0.00023 0.00075 3.08791 D61 -1.10019 0.00001 0.00080 -0.00038 0.00041 -1.09978 D62 0.99012 0.00002 0.00038 -0.00075 -0.00037 0.98975 D63 2.37457 -0.00009 0.00299 0.00500 0.00799 2.38256 D64 -0.79780 0.00004 0.00487 0.00372 0.00859 -0.78921 D65 -1.75751 0.00003 0.00220 0.00599 0.00819 -1.74932 D66 1.35330 0.00015 0.00408 0.00471 0.00879 1.36210 D67 0.31377 0.00004 0.00271 0.00544 0.00815 0.32193 D68 -2.85860 0.00017 0.00460 0.00416 0.00875 -2.84984 D69 -0.01196 -0.00008 -0.00011 -0.00392 -0.00403 -0.01599 D70 -3.13774 -0.00008 -0.00043 -0.00409 -0.00452 3.14093 D71 3.10226 0.00001 0.00046 0.00021 0.00067 3.10293 D72 -0.02352 0.00001 0.00013 0.00004 0.00018 -0.02334 D73 2.85869 0.00003 0.00014 0.00197 0.00211 2.86080 D74 -0.28459 0.00003 0.00037 0.00282 0.00318 -0.28141 D75 -0.29952 0.00002 0.00048 0.00212 0.00260 -0.29692 D76 2.84039 0.00003 0.00071 0.00296 0.00367 2.84406 D77 3.12874 0.00001 0.00029 0.00170 0.00198 3.13072 D78 -0.03216 0.00001 0.00067 0.00155 0.00221 -0.02995 D79 -0.01118 0.00000 0.00007 0.00086 0.00092 -0.01027 D80 3.11110 0.00000 0.00044 0.00071 0.00115 3.11225 D81 -3.13202 -0.00001 -0.00033 -0.00151 -0.00184 -3.13386 D82 0.00102 -0.00000 -0.00045 -0.00147 -0.00192 -0.00090 D83 0.00792 -0.00000 -0.00011 -0.00068 -0.00079 0.00713 D84 3.14096 0.00001 -0.00023 -0.00064 -0.00087 3.14010 D85 0.00668 -0.00000 0.00006 -0.00033 -0.00027 0.00641 D86 3.13853 -0.00000 0.00018 -0.00050 -0.00033 3.13820 D87 -3.11585 -0.00000 -0.00032 -0.00019 -0.00051 -3.11635 D88 0.01600 -0.00000 -0.00021 -0.00035 -0.00056 0.01544 D89 3.13950 -0.00000 -0.00012 -0.00090 -0.00102 3.13848 D90 0.00120 0.00000 -0.00014 -0.00037 -0.00051 0.00069 D91 0.00762 -0.00000 -0.00022 -0.00073 -0.00096 0.00666 D92 -3.13068 0.00000 -0.00025 -0.00021 -0.00045 -3.13113 D93 3.14048 0.00000 0.00008 0.00107 0.00115 -3.14156 D94 0.00264 -0.00000 0.00025 0.00073 0.00099 0.00363 D95 -0.00442 -0.00000 0.00010 0.00055 0.00064 -0.00377 D96 3.14093 -0.00000 0.00028 0.00021 0.00048 3.14142 D97 -0.00022 0.00000 0.00003 -0.00002 0.00001 -0.00021 D98 -3.13321 -0.00001 0.00015 -0.00006 0.00008 -3.13313 D99 3.13760 0.00000 -0.00015 0.00032 0.00017 3.13778 D100 0.00461 -0.00000 -0.00003 0.00028 0.00025 0.00485 D101 -3.12815 0.00002 -0.00021 0.00142 0.00120 -3.12695 D102 0.01218 0.00005 0.00057 0.00280 0.00337 0.01555 D103 0.00183 -0.00008 -0.00007 -0.00238 -0.00245 -0.00062 D104 -3.14103 -0.00004 0.00071 -0.00100 -0.00029 -3.14132 D105 -0.01211 0.00009 0.00047 0.00162 0.00208 -0.01003 D106 3.12786 -0.00002 0.00019 -0.00085 -0.00067 3.12719 D107 3.14139 0.00019 0.00031 0.00552 0.00584 -3.13595 D108 -0.00182 0.00008 0.00003 0.00305 0.00308 0.00126 D109 3.14066 0.00003 -0.00007 0.00069 0.00062 3.14128 D110 -0.00074 0.00002 0.00006 0.00010 0.00016 -0.00057 D111 0.00035 -0.00000 -0.00087 -0.00070 -0.00157 -0.00122 D112 -3.14105 -0.00001 -0.00074 -0.00129 -0.00202 3.14011 D113 3.14129 0.00003 0.00013 0.00107 0.00120 -3.14070 D114 0.00014 -0.00001 0.00018 -0.00030 -0.00012 0.00002 D115 -0.00050 0.00004 -0.00000 0.00165 0.00165 0.00115 D116 3.14154 -0.00001 0.00005 0.00029 0.00034 -3.14130 D117 0.00055 -0.00004 -0.00004 -0.00103 -0.00107 -0.00052 D118 -3.13975 -0.00007 -0.00012 -0.00216 -0.00227 3.14117 D119 -3.14150 0.00001 -0.00010 0.00035 0.00026 -3.14124 D120 0.00139 -0.00002 -0.00017 -0.00077 -0.00094 0.00045 D121 3.14063 -0.00013 -0.00026 -0.00378 -0.00404 3.13659 D122 0.00063 -0.00002 0.00002 -0.00135 -0.00133 -0.00070 D123 -0.00222 -0.00010 -0.00018 -0.00268 -0.00287 -0.00509 D124 3.14096 0.00001 0.00010 -0.00025 -0.00016 3.14080 Item Value Threshold Converged? Maximum Force 0.000639 0.000002 NO RMS Force 0.000144 0.000001 NO Maximum Displacement 0.094153 0.000006 NO RMS Displacement 0.023033 0.000004 NO Predicted change in Energy=-3.596631D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.977259 7.940319 6.678897 2 9 0 -1.989542 10.845052 2.805649 3 9 0 2.362659 9.347133 -0.062134 4 8 0 1.077429 8.418922 4.459866 5 7 0 1.120759 11.185696 5.107874 6 7 0 2.112536 10.900270 5.978487 7 7 0 2.725563 12.590451 4.600889 8 7 0 -0.490250 7.383444 6.485700 9 7 0 3.787495 4.269207 11.987399 10 6 0 3.047493 11.768201 5.633067 11 6 0 1.503530 12.188626 4.296295 12 6 0 -0.110569 10.426827 5.112212 13 6 0 -0.060322 9.189966 4.172507 14 6 0 -1.359799 8.338115 4.369132 15 6 0 -1.379436 7.117022 3.440076 16 6 0 -1.480174 7.884208 5.798561 17 6 0 -2.192177 7.245354 8.035861 18 6 0 -0.866416 7.023489 7.762428 19 6 0 2.996480 4.738258 11.275131 20 6 0 0.125906 6.442721 8.677717 21 6 0 -0.112604 6.373688 10.058754 22 6 0 0.822402 5.813093 10.913569 23 6 0 2.027232 5.314002 10.396881 24 6 0 2.281324 5.384626 9.020052 25 6 0 1.336465 5.944522 8.174099 26 6 0 0.060434 9.648857 2.723956 27 6 0 1.169352 9.282368 1.959395 28 6 0 1.282065 9.717283 0.647693 29 6 0 0.323812 10.516945 0.044014 30 6 0 -0.786664 10.890632 0.794492 31 6 0 -0.897415 10.455674 2.105571 32 1 0 3.995778 11.812692 6.151715 33 1 0 0.867363 12.594334 3.522245 34 1 0 0.896936 7.971961 5.311106 35 1 0 -2.218754 8.973882 4.138288 36 1 0 -2.744134 7.024295 8.938123 37 1 0 -1.029522 6.776955 10.475738 38 1 0 0.630059 5.767239 11.979981 39 1 0 3.213081 4.998822 8.620596 40 1 0 1.528685 5.992448 7.108161 41 1 0 1.937611 8.657279 2.397078 42 1 0 0.445404 10.837884 -0.984397 43 1 0 -1.567848 11.515171 0.375372 44 1 0 -0.932338 11.087958 4.832608 45 1 0 -0.264430 10.096758 6.140709 46 1 0 -0.499638 6.493529 3.615043 47 1 0 -2.274882 6.516676 3.620286 48 1 0 -1.383040 7.430158 2.393212 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.941166 0.000000 3 F 8.714089 5.423061 0.000000 4 O 4.646898 4.246040 4.791855 0.000000 5 N 5.458419 3.884616 5.625976 2.841976 0.000000 6 N 5.929409 5.186231 6.242106 3.087837 1.350206 7 N 7.646178 5.338681 5.691625 4.487526 2.192206 8 N 2.555905 5.270046 7.407380 2.762939 4.353260 9 N 9.349820 12.685442 13.153202 9.012676 10.113218 10 C 7.214158 5.849634 6.226226 4.058968 2.080251 11 C 6.618336 4.028494 5.273338 3.797234 1.345749 12 C 4.105501 3.004277 5.835790 2.422515 1.446399 13 C 4.043777 2.886087 4.881364 1.404123 2.500560 14 C 2.847707 3.020892 5.874600 2.440255 3.848067 15 C 3.704162 3.830527 5.589467 2.961605 5.058323 16 C 1.737643 4.240705 7.159278 2.935875 4.259310 17 C 1.714841 6.352480 9.525834 4.985511 5.922410 18 C 2.543673 6.358885 8.777813 4.078318 5.321605 19 C 8.189268 11.570890 12.254674 7.979842 9.117173 20 C 3.983430 7.637855 9.477535 4.754054 6.019080 21 C 4.699363 8.724880 10.835159 6.078380 7.013403 22 C 6.074122 9.948167 11.633051 6.964601 7.915806 23 C 6.765048 10.215371 11.214707 6.766890 7.954376 24 C 6.298037 9.309960 9.909297 5.608173 7.092563 25 C 4.982674 7.993608 8.970305 4.470490 6.076032 26 C 5.271456 2.374859 3.626785 2.358051 3.028073 27 C 6.424110 3.624464 2.348351 2.646951 3.679394 28 C 7.594397 4.078240 1.344823 4.032404 4.698453 29 C 7.845875 3.617442 2.353004 4.946654 5.169625 30 C 6.937528 2.343874 3.610324 4.797830 4.725525 31 C 5.618547 1.354424 4.068893 3.686607 3.690498 32 H 7.993524 6.925065 6.881713 4.785058 3.122253 33 H 6.812153 3.425698 5.062411 4.284546 2.136045 34 H 4.108679 4.781603 5.736824 0.978244 3.227924 35 H 2.845748 2.308624 6.226733 3.358008 4.121233 36 H 2.448990 7.264630 10.605637 6.050134 6.850216 37 H 4.423019 8.735063 11.364834 6.582250 7.271497 38 H 6.770267 10.808093 12.681880 7.986469 8.765063 39 H 7.123405 9.749836 9.747862 5.793942 7.415823 40 H 4.927677 7.378164 7.960059 3.620065 5.580088 41 H 6.557740 4.513957 2.589264 2.247626 3.795860 42 H 8.878997 4.504826 2.597841 5.990896 6.139449 43 H 7.382441 2.555998 4.510065 5.767785 5.452865 44 H 4.183076 2.298967 6.151908 3.361823 2.073771 45 H 3.507038 3.828653 6.777816 2.727811 2.042372 46 H 4.197501 4.670191 5.464195 2.628308 5.183691 47 H 3.446040 4.413603 6.563421 3.944797 5.961798 48 H 4.600967 3.492772 4.871733 3.361937 5.267111 6 7 8 9 10 6 N 0.000000 7 N 2.265015 0.000000 8 N 4.404523 6.403662 0.000000 9 N 9.104038 11.177269 7.633234 0.000000 10 C 1.321652 1.358354 5.698131 9.856980 0.000000 11 C 2.204658 1.321971 5.644326 11.273276 2.085075 12 C 2.432443 3.603660 3.360477 10.018951 3.470437 13 C 3.302728 4.416783 2.966348 10.004604 4.294071 14 C 4.605623 5.901378 2.479389 10.054284 5.726014 15 C 5.740240 6.939520 3.183937 10.385757 6.785306 16 C 4.694312 6.424280 1.304943 8.894846 5.967626 17 C 6.010137 8.034504 2.306214 7.760707 7.326916 18 C 5.204424 7.340893 1.378805 6.862604 6.508851 19 C 8.173505 10.309017 6.487908 1.163202 9.014188 20 C 5.576942 7.821338 2.463645 5.393087 6.794579 21 C 6.487663 8.745950 3.732150 4.833144 7.659875 22 C 7.204086 9.455398 4.878021 3.511192 8.264263 23 C 7.122912 9.328875 5.090938 2.592270 8.086504 24 C 6.300947 8.464648 4.254390 3.509681 7.266960 25 C 5.475622 7.672405 2.873687 4.832751 6.580250 26 C 4.045878 4.390760 4.425615 11.342089 4.677293 27 C 4.433994 4.510288 5.181470 11.512920 4.816913 28 C 5.523268 5.095737 6.532245 12.827612 5.672473 29 C 6.210027 5.552742 7.209496 13.916744 6.342049 30 C 5.939635 5.451036 6.691643 13.785767 6.235600 31 C 4.925134 4.889771 5.365622 12.564683 5.452362 32 H 2.099791 2.150213 6.313020 9.539536 1.081767 33 H 3.233177 2.148580 6.146426 12.226763 3.145001 34 H 3.240072 5.017842 1.910578 8.163247 4.374928 35 H 5.085015 6.143277 3.320778 10.946120 6.146214 36 H 6.882577 8.928118 3.350129 7.716914 8.183580 37 H 6.862909 9.078064 4.071738 5.637160 8.061392 38 H 8.035153 10.266370 5.835610 3.494790 9.063048 39 H 6.558889 8.603984 4.894779 3.492514 7.401165 40 H 5.069888 7.159091 2.529511 5.646127 6.151586 41 H 4.229432 4.576844 4.922803 10.707544 4.623992 42 H 7.159956 6.282200 8.283173 14.919269 7.171275 43 H 6.731881 6.119200 7.454428 14.697716 7.000626 44 H 3.258760 3.961239 4.080635 10.952772 4.116128 45 H 2.514342 4.186838 2.744465 9.195772 3.744363 46 H 5.641691 6.967516 3.005446 9.665581 6.669087 47 H 6.635242 7.928227 3.485225 10.574124 7.743221 48 H 6.092201 6.955795 4.188998 11.347883 6.996063 11 12 13 14 15 11 C 0.000000 12 C 2.524870 0.000000 13 C 3.384216 1.554155 0.000000 14 C 4.798998 2.544692 1.566190 0.000000 15 C 5.896250 3.919295 2.563905 1.534471 0.000000 16 C 5.448605 2.968468 2.522902 1.504589 2.482171 17 C 7.216545 4.796101 4.822014 3.915594 4.668860 18 C 6.656527 4.379230 4.269771 3.672346 4.353696 19 C 10.317026 8.944001 8.922389 8.923506 9.284140 20 C 7.355958 5.351808 5.280053 4.935964 5.491232 21 C 8.344538 6.395016 6.525493 6.147053 6.779699 22 C 9.214101 7.470792 7.591073 7.346250 7.899457 23 C 9.206078 7.657605 7.623898 7.546589 7.953202 24 C 8.319450 6.812940 6.592618 6.603932 6.894816 25 C 7.352149 5.617839 5.338226 5.241841 5.582280 26 C 3.317409 2.517587 1.524291 2.538053 2.999373 27 C 3.744211 3.590020 2.533476 3.618709 3.657521 28 C 4.412355 4.730202 3.808461 4.767668 4.652134 29 C 4.718913 5.087577 4.353491 5.127231 5.098408 30 C 4.380914 4.394875 3.851081 4.429660 4.646572 31 C 3.683331 3.108029 2.564169 3.133937 3.627649 32 H 3.129730 4.456823 5.219952 6.628158 7.635131 33 H 1.080954 2.860495 3.587920 4.877794 5.920795 34 H 4.379276 2.661014 1.922573 2.472698 3.068150 35 H 4.920868 2.739347 2.169491 1.093295 2.154039 36 H 8.139995 5.757646 5.882523 4.951584 5.665644 37 H 8.595815 6.552362 6.818555 6.311651 7.052562 38 H 10.051675 8.332259 8.552680 8.276108 8.876372 39 H 8.562442 7.267644 6.932990 7.080752 7.239874 40 H 6.804398 5.131733 4.622459 4.620365 4.814217 41 H 4.033096 3.833835 2.725369 3.855357 3.803030 42 H 5.552463 6.135692 5.437375 6.178016 6.062245 43 H 5.025987 5.074032 4.700792 5.107552 5.363918 44 H 2.726270 1.091135 2.190553 2.821200 4.231711 45 H 3.302038 1.091066 2.176638 2.726011 4.173186 46 H 6.075435 4.226550 2.788285 2.170490 1.092430 47 H 6.848678 4.711621 3.515068 2.171587 1.093030 48 H 5.881924 4.241717 2.830617 2.174669 1.092698 16 17 18 19 20 16 C 0.000000 17 C 2.433227 0.000000 18 C 2.230316 1.371726 0.000000 19 C 7.741464 6.610640 5.699415 0.000000 20 C 3.598183 2.535687 1.469608 4.229888 0.000000 21 C 4.722411 3.029278 2.502716 3.717608 1.403181 22 C 5.979522 4.406842 3.774501 2.452063 2.424989 23 C 6.328698 5.206530 4.270350 1.429071 2.800817 24 C 5.547503 4.944001 3.765071 2.452473 2.425404 25 C 4.164015 3.763321 2.487233 3.718484 1.402599 26 C 3.865314 6.250393 5.756545 10.288681 6.762460 27 C 4.869706 7.236901 6.551494 10.524746 7.368055 28 C 6.125485 8.530288 7.905185 11.860538 8.748757 29 C 6.580310 8.994616 8.555395 12.910243 9.548785 30 C 5.878797 8.228058 7.969523 12.728225 9.097359 31 C 4.537644 6.866651 6.616712 11.486169 7.768145 32 H 6.748611 7.918418 7.012259 8.791791 7.084714 33 H 5.733920 7.638396 7.212451 11.240921 8.060459 34 H 2.428161 4.182686 3.165120 7.101726 3.777185 35 H 2.118820 4.263753 4.332118 9.801720 5.701809 36 H 3.491976 1.080556 2.215420 6.606225 2.939926 37 H 4.827534 2.743021 2.729365 4.583013 2.163240 38 H 6.866193 5.070101 4.648156 2.674988 3.408137 39 H 6.189990 5.882655 4.634439 2.676074 3.408630 40 H 3.787749 4.034255 2.688423 4.592500 2.152682 41 H 4.883542 7.130536 6.270472 9.762160 6.901664 42 H 7.644643 10.061220 9.632104 13.928728 10.619604 43 H 6.527063 8.792281 8.673858 13.622202 9.875600 44 H 3.390753 5.158840 5.010798 9.862069 6.122334 45 H 2.547641 3.929161 3.526661 8.106130 4.465507 46 H 2.768247 4.793074 4.197164 8.601208 5.101427 47 H 2.691948 4.476060 4.404313 9.462911 5.598827 48 H 3.436858 5.703362 5.409321 10.262310 6.538115 21 22 23 24 25 21 C 0.000000 22 C 1.385356 0.000000 23 C 2.411672 1.402739 0.000000 24 C 2.790705 2.428466 1.401860 0.000000 25 C 2.415762 2.790382 2.411530 1.386318 0.000000 26 C 8.034671 9.075431 9.029565 7.921921 6.712258 27 C 8.700773 9.609032 9.363497 8.141360 7.056323 28 C 10.084285 10.992825 10.723378 9.479811 8.419232 29 C 10.846753 11.854199 11.711282 10.523393 9.382473 30 C 10.328781 11.435306 11.455248 10.362842 9.134019 31 C 8.973943 10.104066 10.185096 9.144941 7.884652 32 H 7.856622 8.291005 8.008095 7.244772 6.752584 33 H 9.076493 10.030899 10.080137 9.176331 8.128949 34 H 5.110167 6.004486 5.848711 4.729387 3.535594 35 H 6.800647 8.071162 8.401971 7.547522 6.172874 36 H 2.933266 4.253183 5.274373 5.286819 4.289630 37 H 1.085007 2.133154 3.389720 3.875475 3.404171 38 H 2.147194 1.084589 2.159565 3.410902 3.874942 39 H 3.875401 3.411175 2.158881 1.084703 2.148348 40 H 3.397819 3.874550 3.394779 2.142718 1.084191 41 H 8.253451 9.047857 8.670778 7.395416 6.410492 42 H 11.924412 12.921001 12.749469 11.541127 10.421950 43 H 11.059859 12.218044 12.321110 11.275202 10.014355 44 H 7.085825 8.239018 8.547442 7.771120 6.539722 45 H 5.406975 6.504705 6.800109 6.080762 4.892709 46 H 6.456436 7.448441 7.332782 6.178797 4.945471 47 H 6.793361 7.954883 8.116456 7.155279 5.840068 48 H 7.841598 8.948483 8.953591 7.843900 6.559076 26 27 28 29 30 26 C 0.000000 27 C 1.395911 0.000000 28 C 2.409965 1.386512 0.000000 29 C 2.829317 2.430597 1.386411 0.000000 30 C 2.445897 2.787385 2.382842 1.391408 0.000000 31 C 1.396720 2.381079 2.724107 2.396908 1.385780 32 H 5.649659 5.653916 6.484537 7.243362 7.240289 33 H 3.156618 3.674618 4.088086 4.087675 3.616497 34 H 3.194537 3.609065 4.994186 5.877727 5.634977 35 H 2.765976 4.040050 4.999263 5.060510 4.111665 36 H 7.305464 8.313659 9.601755 10.035740 9.224912 37 H 8.338222 9.145504 10.515675 11.164224 10.521780 38 H 10.053131 10.632926 12.018682 12.849934 12.384322 39 H 8.144468 8.179070 9.463608 10.599778 10.581082 40 H 5.894603 6.120661 7.461425 8.474961 8.319584 41 H 2.147992 1.082832 2.147952 3.405820 3.870119 42 H 3.913294 3.407292 2.149294 1.084166 2.164537 43 H 3.413250 3.871279 3.380616 2.164401 1.084416 44 H 2.739164 3.991567 4.929081 4.983432 4.045558 45 H 3.461265 4.494703 5.719167 6.139403 5.430010 46 H 3.326231 3.647509 4.729928 5.442260 5.231865 47 H 4.008449 4.719149 5.633123 5.961970 5.415847 48 H 2.667515 3.183329 3.921806 4.237963 3.858297 31 32 33 34 35 31 C 0.000000 32 H 6.492774 0.000000 33 H 3.113724 4.160775 0.000000 34 H 4.434409 5.006062 4.956535 0.000000 35 H 2.841405 7.122720 4.797010 3.476619 0.000000 36 H 7.865653 8.724633 8.567379 5.225965 5.207239 37 H 9.143857 8.325230 9.262350 5.640275 6.812051 38 H 11.037145 9.046781 10.871929 7.028934 8.938146 39 H 9.440283 7.289499 9.443907 5.015656 8.086843 40 H 7.129674 6.393479 7.541952 2.747177 5.634927 41 H 3.369951 5.318832 4.232238 3.169263 4.517457 42 H 3.390745 8.029913 4.855203 6.931866 6.067466 43 H 2.136728 8.025496 4.122822 6.556750 4.587086 44 H 2.799595 5.152825 2.687962 3.644810 2.570266 45 H 4.100223 4.592812 3.791464 2.559643 3.014950 46 H 4.258558 7.411947 6.252770 2.648172 3.062890 47 H 4.439311 8.589359 6.842605 3.877778 2.511839 48 H 3.077713 7.890793 5.745237 3.742452 2.475235 36 37 38 39 40 36 H 0.000000 37 H 2.316318 0.000000 38 H 4.713625 2.456926 0.000000 39 H 6.300141 4.960140 4.306732 0.000000 40 H 4.761349 4.301215 4.959121 2.472234 0.000000 41 H 8.207962 8.809327 10.094259 7.330982 5.427969 42 H 11.098334 12.247500 13.921948 11.576293 9.494274 43 H 9.740243 11.169507 13.135314 11.545726 9.242263 44 H 6.054026 7.102050 9.046330 8.283171 6.099098 45 H 4.838852 5.513523 7.324066 6.650705 4.582203 46 H 5.801264 6.886962 8.472066 6.408899 4.070264 47 H 5.362580 6.972509 8.881714 7.577910 5.187216 48 H 6.697250 8.116580 9.935995 8.112707 5.725023 41 42 43 44 45 41 H 0.000000 42 H 4.291397 0.000000 43 H 4.954098 2.522078 0.000000 44 H 4.480693 5.983164 4.522536 0.000000 45 H 4.575572 7.198630 6.078643 1.771922 0.000000 46 H 3.479286 6.396981 6.070702 4.772680 4.406537 47 H 4.880934 6.875748 6.001193 4.916175 4.817824 48 H 3.540136 5.134594 4.559952 4.419648 4.733474 46 47 48 46 H 0.000000 47 H 1.775403 0.000000 48 H 1.774976 1.770746 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2295656 0.0725260 0.0655874 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3120.1597586543 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-53453.chk" B after Tr= 0.000288 -0.005533 0.010114 Rot= 1.000000 0.000295 -0.000108 -0.000042 Ang= 0.04 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 3731 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 3731 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= 40406700. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 2033. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 2033 960. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 2033. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 3101 757. Error on total polarization charges = 0.00935 SCF Done: E(RAPF) = -1794.20708981 A.U. after 10 cycles NFock= 10 Conv=0.35D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000091446 -0.000117600 -0.000050206 2 9 -0.000445971 -0.000167387 0.000044785 3 9 -0.000418923 0.000164306 0.000205566 4 8 -0.000809179 -0.000372046 0.000624443 5 7 -0.001300919 -0.000912155 -0.000332695 6 7 0.000142384 0.000826436 -0.000751184 7 7 -0.000313630 -0.000774775 0.000448881 8 7 -0.000098126 -0.000121597 -0.000205575 9 7 -0.000318061 0.000119786 -0.000097609 10 6 0.001379635 0.000235896 0.000592650 11 6 -0.000198499 0.000362042 0.000019920 12 6 0.000250599 0.000343223 0.000254842 13 6 0.000409731 -0.000004351 0.000076308 14 6 0.000386517 -0.000012999 0.000117746 15 6 -0.000118726 -0.000017820 0.000018948 16 6 0.000067434 -0.000142467 0.000146902 17 6 -0.000045607 0.000205459 0.000223694 18 6 -0.000000174 -0.000119112 -0.000283301 19 6 0.000515468 -0.000199044 0.000089038 20 6 0.000050076 -0.000008657 -0.000011589 21 6 0.000133790 -0.000096971 -0.000056340 22 6 -0.000099817 0.000082101 -0.000311153 23 6 -0.000022252 -0.000023942 0.000125245 24 6 -0.000311288 0.000126289 0.000054785 25 6 -0.000015479 -0.000012675 0.000053743 26 6 0.000088748 0.000188117 -0.000210502 27 6 -0.000062720 -0.000139621 -0.000088703 28 6 0.000446684 -0.000160656 -0.000402494 29 6 -0.000023614 0.000023696 0.000049259 30 6 0.000015442 -0.000043096 0.000065115 31 6 0.000315194 0.000038556 -0.000225022 32 1 0.000122785 0.000039240 0.000046924 33 1 -0.000063508 -0.000080421 -0.000108420 34 1 0.000438011 0.000392027 -0.000269300 35 1 -0.000102966 0.000264992 -0.000125345 36 1 0.000007826 0.000012732 0.000019475 37 1 -0.000048010 0.000053789 -0.000001832 38 1 0.000063138 -0.000036292 0.000047887 39 1 0.000048837 -0.000020746 0.000043779 40 1 -0.000040227 0.000035184 -0.000008264 41 1 -0.000053905 0.000117950 0.000046115 42 1 0.000052818 -0.000029480 0.000007601 43 1 -0.000045246 0.000006795 0.000030120 44 1 0.000047640 -0.000084035 -0.000036296 45 1 -0.000001504 0.000048399 0.000126461 46 1 0.000006733 0.000047229 -0.000009372 47 1 0.000001009 -0.000033055 0.000013610 48 1 0.000059299 -0.000003243 -0.000008640 ------------------------------------------------------------------- Cartesian Forces: Max 0.001379635 RMS 0.000287371 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001076391 RMS 0.000188737 Search for a local minimum. Step number 6 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 DE= 1.21D-06 DEPred=-3.60D-05 R=-3.36D-02 Trust test=-3.36D-02 RLast= 8.66D-02 DXMaxT set to 1.06D-01 ITU= -1 1 -1 -1 1 0 Eigenvalues --- 0.00243 0.00313 0.00588 0.00777 0.00810 Eigenvalues --- 0.01095 0.01167 0.01300 0.01490 0.01667 Eigenvalues --- 0.01699 0.01705 0.01790 0.01800 0.01989 Eigenvalues --- 0.02063 0.02069 0.02131 0.02138 0.02159 Eigenvalues --- 0.02171 0.02173 0.02174 0.02195 0.02204 Eigenvalues --- 0.02209 0.02216 0.02228 0.02237 0.02244 Eigenvalues --- 0.02254 0.02257 0.02261 0.02363 0.02465 Eigenvalues --- 0.02515 0.02542 0.02617 0.04201 0.04492 Eigenvalues --- 0.04987 0.05372 0.05460 0.05577 0.05615 Eigenvalues --- 0.05900 0.06626 0.07229 0.09611 0.12717 Eigenvalues --- 0.15694 0.15907 0.15997 0.15998 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16009 0.16017 0.16340 0.16481 Eigenvalues --- 0.17352 0.18740 0.20727 0.21977 0.22019 Eigenvalues --- 0.22374 0.22963 0.23067 0.23525 0.23663 Eigenvalues --- 0.23833 0.24038 0.24573 0.24893 0.24978 Eigenvalues --- 0.24998 0.24999 0.25000 0.25023 0.25177 Eigenvalues --- 0.26123 0.27164 0.27853 0.29035 0.29393 Eigenvalues --- 0.30405 0.31618 0.33243 0.34380 0.34432 Eigenvalues --- 0.34493 0.34571 0.34606 0.34772 0.35323 Eigenvalues --- 0.35347 0.35414 0.35449 0.35454 0.35492 Eigenvalues --- 0.35499 0.35681 0.35808 0.35833 0.35948 Eigenvalues --- 0.36726 0.39136 0.40965 0.41619 0.42347 Eigenvalues --- 0.42883 0.43030 0.44948 0.45312 0.45374 Eigenvalues --- 0.46621 0.46636 0.46883 0.46966 0.47446 Eigenvalues --- 0.47676 0.47994 0.48091 0.49065 0.51940 Eigenvalues --- 0.52498 0.53595 0.54130 0.56551 0.59181 Eigenvalues --- 0.62784 0.64134 1.26195 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 6 5 4 3 2 1 RFO step: Lambda=-5.59512260D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.50888 0.93400 -0.06534 -0.07796 -0.15437 RFO-DIIS coefs: -0.14521 Iteration 1 RMS(Cart)= 0.01667700 RMS(Int)= 0.00005154 Iteration 2 RMS(Cart)= 0.00009477 RMS(Int)= 0.00000143 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000143 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28367 0.00009 0.00094 -0.00051 0.00042 3.28409 R2 3.24058 0.00001 -0.00010 0.00031 0.00020 3.24078 R3 2.55949 0.00033 0.00015 0.00043 0.00058 2.56007 R4 2.54135 -0.00049 -0.00041 -0.00055 -0.00095 2.54039 R5 2.65341 -0.00024 -0.00033 -0.00037 -0.00070 2.65270 R6 1.84861 -0.00049 -0.00083 -0.00011 -0.00094 1.84768 R7 2.55152 0.00053 0.00053 -0.00012 0.00041 2.55193 R8 2.54310 -0.00004 0.00005 0.00025 0.00031 2.54340 R9 2.73330 -0.00036 -0.00005 -0.00101 -0.00106 2.73224 R10 2.49756 0.00013 -0.00002 0.00010 0.00008 2.49764 R11 2.56692 -0.00024 0.00003 -0.00033 -0.00030 2.56661 R12 2.49816 0.00044 0.00030 -0.00043 -0.00013 2.49804 R13 2.46598 -0.00030 -0.00026 -0.00021 -0.00048 2.46551 R14 2.60556 -0.00015 0.00013 -0.00048 -0.00034 2.60522 R15 2.19813 -0.00032 0.00003 -0.00027 -0.00024 2.19790 R16 2.04424 0.00013 0.00014 -0.00001 0.00014 2.04438 R17 2.04271 0.00009 -0.00001 0.00020 0.00019 2.04290 R18 2.93693 0.00015 0.00068 -0.00067 0.00001 2.93694 R19 2.06195 -0.00008 -0.00023 0.00035 0.00011 2.06206 R20 2.06182 0.00010 -0.00014 0.00055 0.00041 2.06223 R21 2.95967 -0.00005 0.00090 -0.00148 -0.00058 2.95909 R22 2.88049 0.00044 0.00059 0.00030 0.00090 2.88139 R23 2.89973 -0.00000 -0.00009 0.00012 0.00003 2.89976 R24 2.84326 -0.00011 0.00043 -0.00110 -0.00067 2.84259 R25 2.06603 0.00026 0.00001 0.00047 0.00047 2.06650 R26 2.06439 -0.00002 -0.00003 -0.00001 -0.00004 2.06435 R27 2.06553 0.00002 -0.00013 0.00023 0.00010 2.06563 R28 2.06490 0.00001 0.00009 -0.00013 -0.00004 2.06486 R29 2.59219 0.00009 -0.00003 0.00020 0.00017 2.59236 R30 2.04196 0.00001 0.00007 -0.00009 -0.00002 2.04194 R31 2.77716 -0.00008 -0.00001 -0.00015 -0.00017 2.77699 R32 2.70055 0.00016 -0.00020 0.00059 0.00039 2.70095 R33 2.65163 -0.00013 0.00022 -0.00056 -0.00035 2.65128 R34 2.65053 -0.00017 0.00035 -0.00079 -0.00045 2.65008 R35 2.61794 -0.00007 -0.00018 0.00012 -0.00006 2.61788 R36 2.05037 0.00006 0.00000 0.00015 0.00015 2.05052 R37 2.65079 -0.00006 0.00034 -0.00058 -0.00024 2.65056 R38 2.04958 0.00004 0.00006 0.00002 0.00008 2.04965 R39 2.64913 -0.00011 0.00017 -0.00043 -0.00026 2.64887 R40 2.61976 -0.00006 -0.00023 0.00019 -0.00004 2.61973 R41 2.04979 0.00003 0.00010 -0.00005 0.00005 2.04984 R42 2.04882 0.00000 -0.00002 0.00005 0.00003 2.04886 R43 2.63789 0.00005 0.00019 -0.00020 -0.00000 2.63789 R44 2.63942 0.00005 -0.00008 0.00011 0.00003 2.63945 R45 2.62013 0.00013 0.00017 0.00003 0.00020 2.62033 R46 2.04626 -0.00009 -0.00004 -0.00011 -0.00015 2.04611 R47 2.61994 -0.00005 0.00018 -0.00022 -0.00004 2.61989 R48 2.62938 0.00001 -0.00017 0.00018 0.00001 2.62939 R49 2.04878 -0.00001 0.00006 -0.00009 -0.00003 2.04875 R50 2.61874 -0.00010 0.00000 -0.00018 -0.00018 2.61857 R51 2.04925 0.00002 -0.00001 0.00006 0.00006 2.04931 A1 1.56417 -0.00006 0.00022 -0.00058 -0.00035 1.56382 A2 1.85405 0.00043 0.00037 0.00254 0.00291 1.85695 A3 1.91503 -0.00068 -0.00106 -0.00025 -0.00131 1.91372 A4 2.10886 0.00054 -0.00018 0.00091 0.00072 2.10958 A5 2.25874 0.00014 0.00120 -0.00059 0.00060 2.25935 A6 1.78470 0.00104 0.00183 0.00022 0.00206 1.78676 A7 1.78254 0.00081 0.00138 0.00032 0.00170 1.78425 A8 1.96146 -0.00007 -0.00012 -0.00020 -0.00032 1.96114 A9 2.01358 -0.00108 -0.00196 -0.00028 -0.00224 2.01135 A10 2.11979 0.00058 0.00107 0.00020 0.00127 2.12106 A11 2.14979 0.00050 0.00089 0.00008 0.00097 2.15075 A12 1.92891 -0.00009 -0.00019 -0.00001 -0.00020 1.92870 A13 2.14619 -0.00002 -0.00039 0.00034 -0.00006 2.14613 A14 2.20799 0.00012 0.00059 -0.00029 0.00030 2.20829 A15 1.96948 -0.00023 -0.00078 0.00026 -0.00052 1.96897 A16 1.89914 0.00007 0.00079 -0.00073 0.00006 1.89920 A17 1.85626 0.00007 0.00006 0.00032 0.00038 1.85664 A18 1.93010 -0.00001 -0.00016 -0.00078 -0.00094 1.92915 A19 1.91109 0.00015 0.00050 0.00030 0.00080 1.91189 A20 1.89510 -0.00003 -0.00040 0.00070 0.00030 1.89541 A21 1.91715 -0.00027 0.00043 -0.00032 0.00011 1.91726 A22 1.92617 0.00015 0.00036 -0.00068 -0.00032 1.92585 A23 1.87089 0.00022 -0.00016 0.00130 0.00115 1.87204 A24 1.90723 0.00020 0.00049 -0.00084 -0.00035 1.90688 A25 1.91513 0.00017 -0.00028 0.00044 0.00016 1.91528 A26 1.92706 -0.00049 -0.00086 0.00014 -0.00071 1.92635 A27 1.94704 0.00005 -0.00045 0.00071 0.00026 1.94730 A28 1.92809 0.00038 0.00185 -0.00208 -0.00023 1.92786 A29 1.88501 -0.00026 -0.00058 -0.00016 -0.00075 1.88427 A30 1.91147 -0.00036 0.00047 -0.00122 -0.00076 1.91071 A31 1.90166 0.00011 -0.00063 0.00138 0.00075 1.90241 A32 1.88933 0.00009 -0.00072 0.00148 0.00077 1.89009 A33 1.92506 -0.00006 -0.00013 -0.00051 -0.00064 1.92443 A34 1.92596 0.00004 -0.00010 0.00055 0.00046 1.92641 A35 1.93056 0.00001 0.00002 0.00014 0.00017 1.93073 A36 1.89641 0.00001 0.00017 -0.00011 0.00006 1.89647 A37 1.89617 -0.00001 0.00004 -0.00041 -0.00038 1.89579 A38 1.88878 0.00001 0.00001 0.00033 0.00034 1.88912 A39 1.98144 0.00012 -0.00027 0.00072 0.00045 1.98189 A40 2.14184 0.00013 -0.00123 0.00134 0.00011 2.14194 A41 2.15957 -0.00026 0.00145 -0.00198 -0.00053 2.15903 A42 1.92868 -0.00012 -0.00040 0.00029 -0.00011 1.92857 A43 2.10574 0.00007 0.00043 -0.00020 0.00022 2.10596 A44 2.24855 0.00005 -0.00007 -0.00009 -0.00016 2.24839 A45 1.98890 0.00012 0.00058 -0.00022 0.00036 1.98926 A46 2.08939 -0.00011 -0.00029 -0.00015 -0.00044 2.08894 A47 2.20480 -0.00001 -0.00029 0.00038 0.00009 2.20489 A48 2.11490 0.00005 0.00006 0.00028 0.00034 2.11524 A49 2.09384 -0.00003 -0.00027 0.00010 -0.00017 2.09367 A50 2.07444 -0.00002 0.00021 -0.00038 -0.00017 2.07427 A51 2.10887 0.00000 -0.00016 0.00023 0.00008 2.10895 A52 2.09857 -0.00003 0.00017 -0.00048 -0.00031 2.09826 A53 2.07559 0.00003 -0.00001 0.00023 0.00023 2.07582 A54 2.09024 0.00008 -0.00009 0.00047 0.00038 2.09062 A55 2.09915 0.00004 -0.00008 0.00046 0.00039 2.09954 A56 2.09376 -0.00012 0.00016 -0.00093 -0.00077 2.09299 A57 2.09384 0.00012 -0.00010 0.00047 0.00038 2.09422 A58 2.09549 0.00005 -0.00015 0.00054 0.00039 2.09589 A59 2.09384 -0.00017 0.00025 -0.00102 -0.00077 2.09307 A60 2.08993 0.00012 -0.00017 0.00076 0.00059 2.09052 A61 2.09378 -0.00012 0.00018 -0.00092 -0.00074 2.09303 A62 2.09947 0.00000 -0.00001 0.00017 0.00016 2.09963 A63 2.10900 -0.00002 -0.00004 -0.00007 -0.00011 2.10889 A64 2.08327 -0.00005 -0.00002 -0.00045 -0.00046 2.08280 A65 2.09089 0.00006 0.00006 0.00052 0.00058 2.09146 A66 2.09948 0.00020 0.00041 -0.00011 0.00030 2.09978 A67 2.14161 -0.00012 -0.00014 -0.00010 -0.00023 2.14138 A68 2.04199 -0.00007 -0.00023 0.00018 -0.00005 2.04194 A69 2.09484 0.00003 0.00020 -0.00007 0.00013 2.09497 A70 2.08724 -0.00008 -0.00018 -0.00026 -0.00044 2.08681 A71 2.10110 0.00005 -0.00002 0.00033 0.00031 2.10141 A72 2.06954 0.00011 0.00023 0.00020 0.00042 2.06997 A73 2.07636 -0.00006 0.00006 -0.00023 -0.00016 2.07620 A74 2.13728 -0.00006 -0.00029 0.00003 -0.00026 2.13702 A75 2.06199 0.00003 0.00018 -0.00002 0.00016 2.06215 A76 2.10164 -0.00007 -0.00030 -0.00020 -0.00051 2.10113 A77 2.11956 0.00005 0.00012 0.00022 0.00035 2.11991 A78 2.08263 0.00002 -0.00008 0.00008 0.00000 2.08264 A79 2.11898 0.00004 0.00013 0.00020 0.00033 2.11931 A80 2.08157 -0.00006 -0.00005 -0.00028 -0.00033 2.08124 A81 2.08311 0.00001 -0.00001 0.00015 0.00014 2.08326 A82 2.05243 -0.00006 -0.00020 0.00005 -0.00015 2.05228 A83 2.14763 0.00005 0.00022 -0.00020 0.00002 2.14765 A84 3.14447 -0.00030 -0.00275 -0.00454 -0.00729 3.13718 A85 3.14138 0.00007 0.00218 -0.00241 -0.00024 3.14114 D1 -0.00063 0.00012 0.00278 -0.00189 0.00089 0.00026 D2 3.11359 0.00003 0.00035 0.00161 0.00195 3.11554 D3 0.00929 -0.00015 -0.00269 0.00073 -0.00196 0.00733 D4 -3.11177 -0.00003 -0.00064 0.00080 0.00017 -3.11160 D5 1.27489 -0.00021 -0.00764 -0.00057 -0.00820 1.26669 D6 -0.82912 -0.00039 -0.00876 0.00112 -0.00763 -0.83675 D7 -2.92845 -0.00002 -0.00783 0.00055 -0.00728 -2.93573 D8 0.00304 -0.00003 -0.00042 0.00011 -0.00031 0.00273 D9 3.11215 -0.00000 -0.00171 0.00183 0.00012 3.11227 D10 -0.00455 0.00006 0.00032 0.00089 0.00120 -0.00334 D11 -3.13169 -0.00004 0.00011 -0.00187 -0.00176 -3.13345 D12 -3.11003 0.00002 0.00179 -0.00107 0.00072 -3.10931 D13 0.04602 -0.00008 0.00158 -0.00383 -0.00225 0.04377 D14 -1.56946 -0.00007 -0.00287 0.00122 -0.00165 -1.57111 D15 2.56465 0.00005 -0.00270 0.00258 -0.00013 2.56452 D16 0.52618 0.00002 -0.00266 0.00195 -0.00071 0.52546 D17 1.53255 -0.00005 -0.00450 0.00334 -0.00116 1.53139 D18 -0.61653 0.00007 -0.00433 0.00469 0.00036 -0.61617 D19 -2.65500 0.00004 -0.00429 0.00407 -0.00022 -2.65522 D20 -0.00067 -0.00001 0.00041 -0.00108 -0.00067 -0.00134 D21 3.13336 0.00001 -0.00018 0.00036 0.00018 3.13354 D22 -0.00193 0.00004 -0.00023 0.00159 0.00136 -0.00057 D23 -3.13581 0.00003 0.00036 0.00012 0.00049 -3.13533 D24 0.00379 -0.00006 -0.00005 -0.00142 -0.00148 0.00231 D25 3.13029 0.00005 0.00015 0.00147 0.00162 3.13191 D26 -0.00827 -0.00006 -0.00206 0.00250 0.00044 -0.00783 D27 -3.12218 0.00002 0.00047 -0.00110 -0.00064 -3.12281 D28 0.01583 -0.00006 -0.00007 -0.00195 -0.00202 0.01381 D29 -3.13998 -0.00003 -0.00015 -0.00142 -0.00157 -3.14155 D30 0.90875 0.00010 0.00482 0.00226 0.00707 0.91583 D31 3.02417 0.00025 0.00584 0.00068 0.00653 3.03070 D32 -1.14376 -0.00012 0.00492 0.00060 0.00552 -1.13823 D33 3.04053 0.00001 0.00517 0.00092 0.00609 3.04662 D34 -1.12724 0.00016 0.00620 -0.00066 0.00554 -1.12170 D35 0.98802 -0.00020 0.00528 -0.00074 0.00454 0.99256 D36 -1.15508 0.00007 0.00490 0.00149 0.00639 -1.14869 D37 0.96034 0.00022 0.00592 -0.00008 0.00584 0.96618 D38 3.07559 -0.00015 0.00500 -0.00016 0.00484 3.08043 D39 -1.05436 -0.00011 -0.00477 0.00056 -0.00421 -1.05857 D40 1.07615 -0.00027 -0.00320 -0.00197 -0.00516 1.07099 D41 3.13943 -0.00010 -0.00336 -0.00146 -0.00481 3.13461 D42 3.11888 -0.00000 -0.00585 0.00193 -0.00391 3.11497 D43 -1.03379 -0.00016 -0.00427 -0.00060 -0.00487 -1.03866 D44 1.02949 0.00001 -0.00443 -0.00009 -0.00452 1.02497 D45 1.01089 -0.00004 -0.00527 0.00184 -0.00344 1.00745 D46 3.14140 -0.00020 -0.00370 -0.00069 -0.00439 3.13701 D47 -1.07851 -0.00003 -0.00386 -0.00018 -0.00404 -1.08255 D48 -0.00212 -0.00009 -0.01079 -0.00222 -0.01300 -0.01512 D49 -3.12754 -0.00020 -0.01376 -0.00078 -0.01455 3.14109 D50 2.07903 -0.00019 -0.01052 -0.00160 -0.01212 2.06691 D51 -1.04639 -0.00030 -0.01350 -0.00017 -0.01366 -1.06006 D52 -2.10088 -0.00013 -0.01063 -0.00227 -0.01290 -2.11379 D53 1.05688 -0.00024 -0.01361 -0.00084 -0.01445 1.04243 D54 1.00838 0.00015 0.00196 -0.00390 -0.00194 1.00643 D55 3.10387 0.00015 0.00202 -0.00401 -0.00199 3.10188 D56 -1.08979 0.00019 0.00198 -0.00315 -0.00116 -1.09095 D57 -1.13169 -0.00011 -0.00041 -0.00089 -0.00129 -1.13298 D58 0.96381 -0.00012 -0.00034 -0.00100 -0.00134 0.96247 D59 3.05334 -0.00007 -0.00038 -0.00013 -0.00051 3.05282 D60 3.08791 -0.00008 0.00056 -0.00278 -0.00222 3.08569 D61 -1.09978 -0.00008 0.00062 -0.00289 -0.00227 -1.10205 D62 0.98975 -0.00003 0.00058 -0.00203 -0.00144 0.98830 D63 2.38256 -0.00011 -0.00290 -0.00412 -0.00702 2.37554 D64 -0.78921 -0.00020 -0.00563 -0.00021 -0.00584 -0.79504 D65 -1.74932 -0.00005 -0.00192 -0.00545 -0.00736 -1.75669 D66 1.36210 -0.00014 -0.00464 -0.00154 -0.00618 1.35591 D67 0.32193 -0.00007 -0.00282 -0.00361 -0.00644 0.31549 D68 -2.84984 -0.00016 -0.00555 0.00029 -0.00526 -2.85510 D69 -0.01599 0.00015 0.00216 0.00048 0.00264 -0.01334 D70 3.14093 0.00012 0.00224 -0.00008 0.00216 -3.14009 D71 3.10293 0.00001 -0.00010 0.00041 0.00031 3.10323 D72 -0.02334 -0.00001 -0.00002 -0.00016 -0.00018 -0.02352 D73 2.86080 -0.00000 -0.00084 0.00115 0.00031 2.86111 D74 -0.28141 -0.00002 -0.00121 0.00100 -0.00021 -0.28161 D75 -0.29692 0.00002 -0.00092 0.00174 0.00082 -0.29610 D76 2.84406 0.00001 -0.00128 0.00159 0.00031 2.84437 D77 3.13072 -0.00002 -0.00059 -0.00024 -0.00082 3.12990 D78 -0.02995 -0.00003 -0.00041 -0.00075 -0.00116 -0.03111 D79 -0.01027 -0.00001 -0.00023 -0.00009 -0.00032 -0.01058 D80 3.11225 -0.00001 -0.00005 -0.00060 -0.00065 3.11160 D81 -3.13386 0.00002 0.00051 0.00031 0.00082 -3.13304 D82 -0.00090 0.00002 0.00036 0.00068 0.00104 0.00015 D83 0.00713 0.00001 0.00015 0.00017 0.00032 0.00745 D84 3.14010 0.00001 0.00001 0.00054 0.00054 3.14064 D85 0.00641 0.00000 0.00013 -0.00014 -0.00001 0.00640 D86 3.13820 0.00000 0.00021 -0.00021 0.00000 3.13820 D87 -3.11635 0.00001 -0.00004 0.00037 0.00033 -3.11602 D88 0.01544 0.00001 0.00004 0.00030 0.00034 0.01578 D89 3.13848 0.00001 0.00024 0.00026 0.00050 3.13898 D90 0.00069 0.00000 0.00003 0.00030 0.00033 0.00103 D91 0.00666 0.00001 0.00016 0.00032 0.00048 0.00714 D92 -3.13113 0.00000 -0.00004 0.00036 0.00032 -3.13081 D93 -3.14156 -0.00001 -0.00031 -0.00018 -0.00049 3.14113 D94 0.00363 -0.00001 -0.00013 -0.00046 -0.00058 0.00305 D95 -0.00377 -0.00001 -0.00010 -0.00022 -0.00033 -0.00410 D96 3.14142 -0.00000 0.00008 -0.00050 -0.00042 3.14100 D97 -0.00021 -0.00000 0.00001 -0.00001 0.00000 -0.00020 D98 -3.13313 0.00000 0.00016 -0.00038 -0.00022 -3.13335 D99 3.13778 -0.00000 -0.00017 0.00026 0.00009 3.13787 D100 0.00485 0.00000 -0.00002 -0.00011 -0.00013 0.00472 D101 -3.12695 -0.00003 -0.00100 0.00038 -0.00062 -3.12756 D102 0.01555 -0.00009 -0.00164 -0.00051 -0.00216 0.01339 D103 -0.00062 0.00007 0.00182 -0.00097 0.00084 0.00022 D104 -3.14132 0.00001 0.00117 -0.00187 -0.00070 3.14117 D105 -0.01003 -0.00015 -0.00087 -0.00150 -0.00237 -0.01240 D106 3.12719 0.00005 0.00089 -0.00009 0.00080 3.12799 D107 -3.13595 -0.00026 -0.00376 -0.00011 -0.00387 -3.13982 D108 0.00126 -0.00006 -0.00200 0.00130 -0.00070 0.00057 D109 3.14128 -0.00003 -0.00061 0.00031 -0.00030 3.14098 D110 -0.00057 -0.00003 -0.00043 0.00015 -0.00027 -0.00085 D111 -0.00122 0.00003 0.00004 0.00122 0.00125 0.00004 D112 3.14011 0.00003 0.00022 0.00106 0.00128 3.14139 D113 -3.14070 -0.00003 -0.00071 0.00025 -0.00046 -3.14117 D114 0.00002 0.00002 0.00023 -0.00009 0.00013 0.00016 D115 0.00115 -0.00003 -0.00090 0.00041 -0.00049 0.00067 D116 -3.14130 0.00001 0.00004 0.00007 0.00011 -3.14119 D117 -0.00052 0.00005 0.00075 -0.00011 0.00064 0.00012 D118 3.14117 0.00009 0.00139 -0.00002 0.00137 -3.14065 D119 -3.14124 -0.00000 -0.00020 0.00024 0.00003 -3.14120 D120 0.00045 0.00004 0.00044 0.00032 0.00076 0.00121 D121 3.13659 0.00020 0.00245 0.00062 0.00308 3.13967 D122 -0.00070 0.00000 0.00072 -0.00077 -0.00005 -0.00075 D123 -0.00509 0.00016 0.00182 0.00054 0.00236 -0.00273 D124 3.14080 -0.00004 0.00009 -0.00085 -0.00076 3.14004 Item Value Threshold Converged? Maximum Force 0.001076 0.000002 NO RMS Force 0.000189 0.000001 NO Maximum Displacement 0.071301 0.000006 NO RMS Displacement 0.016678 0.000004 NO Predicted change in Energy=-2.786319D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.973090 7.957637 6.688740 2 9 0 -2.004371 10.813604 2.789936 3 9 0 2.384301 9.360946 -0.045292 4 8 0 1.077733 8.425593 4.472091 5 7 0 1.115764 11.199398 5.101247 6 7 0 2.111021 10.923782 5.971385 7 7 0 2.714983 12.606451 4.583424 8 7 0 -0.489905 7.384583 6.488860 9 7 0 3.775941 4.234540 11.980889 10 6 0 3.042907 11.792817 5.620321 11 6 0 1.493561 12.199462 4.283556 12 6 0 -0.112072 10.436022 5.112510 13 6 0 -0.058813 9.195247 4.178135 14 6 0 -1.358410 8.344236 4.375159 15 6 0 -1.378466 7.122009 3.447579 16 6 0 -1.478483 7.891102 5.804485 17 6 0 -2.188134 7.259912 8.044494 18 6 0 -0.865032 7.027515 7.766509 19 6 0 2.991546 4.709066 11.265141 20 6 0 0.125871 6.439171 8.678350 21 6 0 -0.108247 6.371193 10.060004 22 6 0 0.825121 5.802504 10.911199 23 6 0 2.024086 5.293842 10.390555 24 6 0 2.273610 5.363829 9.012997 25 6 0 1.330572 5.931853 8.170468 26 6 0 0.064282 9.648048 2.727367 27 6 0 1.181759 9.291621 1.970552 28 6 0 1.295758 9.720469 0.656855 29 6 0 0.330141 10.503947 0.043813 30 6 0 -0.789377 10.866730 0.786176 31 6 0 -0.901184 10.438026 2.099126 32 1 0 3.992087 11.844030 6.136858 33 1 0 0.855227 12.597410 3.507125 34 1 0 0.900341 7.987099 5.327805 35 1 0 -2.216774 8.980996 4.143666 36 1 0 -2.738578 7.043208 8.948724 37 1 0 -1.020394 6.782029 10.480264 38 1 0 0.636495 5.757372 11.978347 39 1 0 3.201100 4.970938 8.610460 40 1 0 1.519323 5.979508 7.103880 41 1 0 1.956153 8.680245 2.416525 42 1 0 0.453178 10.820322 -0.985824 43 1 0 -1.577312 11.477440 0.359311 44 1 0 -0.937081 11.092245 4.830661 45 1 0 -0.262655 10.110641 6.143215 46 1 0 -0.497840 6.499748 3.622635 47 1 0 -2.273167 6.520927 3.629360 48 1 0 -1.382836 7.433701 2.400312 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.929061 0.000000 3 F 8.718836 5.423022 0.000000 4 O 4.641302 4.246364 4.794659 0.000000 5 N 5.454161 3.902081 5.610344 2.844517 0.000000 6 N 5.929654 5.202904 6.222342 3.091361 1.350423 7 N 7.641859 5.357537 5.662832 4.491387 2.192132 8 N 2.556277 5.266293 7.406903 2.758360 4.365370 9 N 9.349744 12.695264 13.147081 9.012619 10.144716 10 C 7.214038 5.868982 6.200559 4.064301 2.082178 11 C 6.612788 4.048090 5.252573 3.801388 1.345912 12 C 4.100283 3.019555 5.830145 2.422313 1.445839 13 C 4.040771 2.886412 4.881966 1.403750 2.499677 14 C 2.847685 3.004659 5.880643 2.439428 3.847166 15 C 3.707590 3.801595 5.601018 2.963422 5.057756 16 C 1.737868 4.231439 7.162502 2.931756 4.262567 17 C 1.714947 6.346092 9.527127 4.978630 5.924356 18 C 2.543742 6.356009 8.776520 4.072118 5.332146 19 C 8.189844 11.578155 12.244779 7.976263 9.145302 20 C 3.983446 7.638522 9.473078 4.748108 6.036167 21 C 4.699952 8.728356 10.829055 6.070575 7.028445 22 C 6.074550 9.953495 11.624898 6.957479 7.935142 23 C 6.765427 10.220844 11.206159 6.762519 7.979813 24 C 6.297449 9.312768 9.901605 5.605741 7.120130 25 C 4.982051 7.993964 8.964805 4.467735 6.100269 26 C 5.270256 2.375239 3.626645 2.359141 3.024501 27 C 6.426786 3.624810 2.348306 2.649250 3.666772 28 C 7.596992 4.078704 1.344319 4.034882 4.687457 29 C 7.845387 3.617600 2.352437 4.948545 5.165123 30 C 6.933375 2.343947 3.609841 4.799086 4.728643 31 C 5.613348 1.354731 4.068543 3.687406 3.696010 32 H 7.995144 6.944147 6.853442 4.790681 3.124305 33 H 6.804864 3.445812 5.043058 4.287742 2.136245 34 H 4.105665 4.781973 5.741059 0.977748 3.227476 35 H 2.845467 2.288264 6.233909 3.357099 4.116318 36 H 2.449224 7.258486 10.606984 6.042802 6.850762 37 H 4.423881 8.738590 11.359141 6.572791 7.280806 38 H 6.771278 10.815108 12.673140 7.978594 8.782930 39 H 7.122781 9.752547 9.739680 5.793913 7.446940 40 H 4.926166 7.375298 7.955688 3.620034 5.605412 41 H 6.562883 4.514023 2.589827 2.249850 3.776257 42 H 8.878807 4.505103 2.596847 5.992799 6.134749 43 H 7.375559 2.555580 4.509726 5.768708 5.460395 44 H 4.174154 2.319765 6.148487 3.361411 2.073371 45 H 3.504209 3.843464 6.772447 2.725561 2.042334 46 H 4.201584 4.644608 5.472374 2.629237 5.184277 47 H 3.451642 4.382233 6.577293 3.945438 5.961492 48 H 4.603698 3.458592 4.887389 3.366084 5.264838 6 7 8 9 10 6 N 0.000000 7 N 2.263312 0.000000 8 N 4.422502 6.416378 0.000000 9 N 9.145056 11.222166 7.634304 0.000000 10 C 1.321696 1.358194 5.715562 9.905641 0.000000 11 C 2.203948 1.321904 5.655137 11.309208 2.086330 12 C 2.432636 3.603184 3.368736 10.037413 3.471694 13 C 3.303295 4.415259 2.967120 10.009842 4.295106 14 C 4.608573 5.899354 2.478502 10.054765 5.728414 15 C 5.744527 6.937259 3.179289 10.378958 6.788652 16 C 4.702078 6.427337 1.304691 8.895358 5.974970 17 C 6.017014 8.037726 2.306409 7.760044 7.334005 18 C 5.221136 7.353439 1.378624 6.862969 6.525811 19 C 8.211082 10.348454 6.487815 1.163076 9.057933 20 C 5.601805 7.842657 2.463098 5.393531 6.820716 21 C 6.509072 8.765957 3.731714 4.831356 7.683395 22 C 7.230684 9.481878 4.877432 3.508574 8.294324 23 C 7.157712 9.363458 5.090636 2.592350 8.125872 24 C 6.339630 8.501264 4.253436 3.512931 7.309853 25 C 5.510391 7.702839 2.872693 4.835288 6.617117 26 C 4.042313 4.384440 4.424843 11.345050 4.673481 27 C 4.419744 4.490654 5.181348 11.511329 4.800069 28 C 5.509705 5.075533 6.531252 12.824995 5.655365 29 C 6.203540 5.542208 7.207049 13.916637 6.333856 30 C 5.941545 5.452180 6.688471 13.789477 6.238029 31 C 4.929881 4.893921 5.363062 12.570123 5.458033 32 H 2.100630 2.150683 6.332364 9.597070 1.081839 33 H 3.232744 2.148766 6.154161 12.258583 3.146254 34 H 3.240995 5.018510 1.908890 8.161759 4.377174 35 H 5.083776 6.136736 3.321227 10.948222 6.144192 36 H 6.887816 8.930109 3.350223 7.715025 8.189177 37 H 6.876763 9.091186 4.071338 5.634395 8.076971 38 H 8.059132 10.291496 5.835328 3.489290 9.090760 39 H 6.602222 8.646062 4.893913 3.497502 7.450100 40 H 5.106710 7.190178 2.527742 5.649996 6.190058 41 H 4.206480 4.548227 4.924008 10.702943 4.597113 42 H 7.152755 6.270768 8.280376 14.918074 7.161955 43 H 6.738376 6.127119 7.450188 14.702993 7.008860 44 H 3.258919 3.961252 4.086117 10.971165 4.117604 45 H 2.514968 4.186687 2.757264 9.215056 3.745648 46 H 5.647554 6.966863 2.999708 9.656956 6.674146 47 H 6.640129 7.926252 3.478888 10.562543 7.747089 48 H 6.094281 6.950931 4.185208 11.341741 6.996968 11 12 13 14 15 11 C 0.000000 12 C 2.524865 0.000000 13 C 3.383236 1.554161 0.000000 14 C 4.796342 2.544133 1.565883 0.000000 15 C 5.893041 3.918983 2.563886 1.534485 0.000000 16 C 5.450526 2.970273 2.522156 1.504234 2.481232 17 C 7.217942 4.795231 4.819571 3.915128 4.669712 18 C 6.666556 4.385040 4.269131 3.671298 4.350367 19 C 10.348552 8.960208 8.925030 8.922356 9.275428 20 C 7.373313 5.361590 5.280341 4.934554 5.485459 21 C 8.360733 6.403167 6.524884 6.145996 6.775053 22 C 9.235450 7.481485 7.591192 7.344932 7.893194 23 C 9.233877 7.672219 7.625850 7.545275 7.945091 24 C 8.348770 6.828793 6.595138 6.601813 6.884964 25 C 7.376827 5.632039 5.340305 5.239713 5.573243 26 C 3.312745 2.518117 1.524765 2.537557 2.996848 27 C 3.728639 3.585464 2.534113 3.623828 3.666548 28 C 4.397442 4.727247 3.809217 4.771206 4.657425 29 C 4.712085 5.088405 4.353918 5.126023 5.093375 30 C 4.384023 4.400161 3.851359 4.423525 4.631741 31 C 3.689065 3.114993 2.564443 3.126233 3.611384 32 H 3.131085 4.458240 5.221345 6.631739 7.640193 33 H 1.081055 2.860861 3.586145 4.872695 5.913792 34 H 4.380225 2.658676 1.923887 2.477304 3.078407 35 H 4.913724 2.735969 2.168845 1.093545 2.154792 36 H 8.140132 5.755541 5.879705 4.951266 5.667336 37 H 8.606262 6.556638 6.816531 6.310868 7.049997 38 H 10.071986 8.342052 8.552529 8.275263 8.871094 39 H 8.595892 7.285596 6.936665 7.078563 7.228753 40 H 6.829547 5.146603 4.625092 4.617272 4.803231 41 H 4.010572 3.824741 2.725543 3.864644 3.822415 42 H 5.545340 6.136520 5.437782 6.176811 6.057021 43 H 5.035005 5.081769 4.700814 5.098226 5.342912 44 H 2.726403 1.091195 2.189919 2.817189 4.227353 45 H 3.302393 1.091284 2.177392 2.728898 4.176530 46 H 6.073652 4.226441 2.786942 2.170026 1.092409 47 H 6.845581 4.711479 3.515183 2.171970 1.093085 48 H 5.876458 4.240848 2.831384 2.174786 1.092676 16 17 18 19 20 16 C 0.000000 17 C 2.433033 0.000000 18 C 2.229718 1.371817 0.000000 19 C 7.741142 6.611238 5.699897 0.000000 20 C 3.597382 2.535746 1.469521 4.230466 0.000000 21 C 4.721982 3.029527 2.502719 3.718029 1.402996 22 C 5.978910 4.407010 3.774433 2.452403 2.424852 23 C 6.328175 5.206941 4.270626 1.429280 2.801187 24 C 5.546157 4.943712 3.764658 2.452815 2.425104 25 C 4.162611 3.763098 2.486832 3.719011 1.402363 26 C 3.864665 6.248873 5.755325 10.288635 6.761279 27 C 4.872102 7.237181 6.550469 10.519720 7.365183 28 C 6.127079 8.530478 7.903682 11.854349 8.745281 29 C 6.579014 8.993129 8.553014 12.906662 9.545647 30 C 5.874747 8.224892 7.966828 12.728743 9.095459 31 C 4.533186 6.863239 6.614539 11.488697 7.767360 32 H 6.757459 7.927695 7.031798 8.843533 7.114725 33 H 5.733533 7.637974 7.219790 11.268391 8.074493 34 H 2.428012 4.177066 3.159845 7.097224 3.771212 35 H 2.119260 4.263732 4.332238 9.802622 5.701949 36 H 3.491848 1.080546 2.215413 6.606688 2.939903 37 H 4.827297 2.743166 2.729261 4.583544 2.162953 38 H 6.866041 5.070636 4.648379 2.674673 3.408161 39 H 6.188648 5.882480 4.634134 2.675784 3.408424 40 H 3.785428 4.033538 2.687479 4.593207 2.152198 41 H 4.888532 7.132076 6.270003 9.753989 6.898029 42 H 7.643294 10.059806 9.629455 13.923968 10.615926 43 H 6.520851 8.787643 8.670395 13.624333 9.873773 44 H 3.389508 5.155641 5.014621 9.878341 6.130716 45 H 2.553297 3.930520 3.536044 8.124097 4.478566 46 H 2.767309 4.794558 4.193454 8.590125 5.094403 47 H 2.690738 4.477358 4.399486 9.450142 5.590561 48 H 3.436096 5.703990 5.406402 10.253977 6.532921 21 22 23 24 25 21 C 0.000000 22 C 1.385321 0.000000 23 C 2.411803 1.402614 0.000000 24 C 2.790026 2.427700 1.401723 0.000000 25 C 2.415278 2.789950 2.411806 1.386299 0.000000 26 C 8.033375 9.074260 9.029086 7.921162 6.711255 27 C 8.696680 9.603973 9.358856 8.137303 7.053307 28 C 10.080084 10.987426 10.717761 9.474260 8.414821 29 C 10.844166 11.851104 11.707678 10.518752 9.378029 30 C 10.328489 11.435431 11.454988 10.360713 9.130989 31 C 8.974601 10.105485 10.186640 9.144856 7.883370 32 H 7.883892 8.326106 8.054311 7.295090 6.795076 33 H 9.090340 10.049476 10.103957 9.200604 8.148765 34 H 5.101187 5.996032 5.843618 4.727372 3.534100 35 H 6.801472 8.071892 8.402596 7.547041 6.172202 36 H 2.933461 4.253305 5.274669 5.286442 4.289380 37 H 1.085088 2.133331 3.389927 3.874871 3.403674 38 H 2.147430 1.084630 2.159017 3.410033 3.874549 39 H 3.874748 3.410305 2.158325 1.084730 2.148448 40 H 3.397215 3.874135 3.395166 2.143067 1.084208 41 H 8.247196 9.039918 8.663573 7.390049 6.407251 42 H 11.921420 12.917275 12.744871 11.535324 10.416556 43 H 11.060531 12.219612 12.322045 11.273513 10.011168 44 H 7.093753 8.249828 8.561682 7.785577 6.551809 45 H 5.417430 6.517436 6.816937 6.099221 4.910233 46 H 6.450429 7.440399 7.322504 6.166624 4.934408 47 H 6.786934 7.946112 8.104682 7.141120 5.827144 48 H 7.837371 8.942655 8.945954 7.834639 6.550789 26 27 28 29 30 26 C 0.000000 27 C 1.395910 0.000000 28 C 2.410145 1.386617 0.000000 29 C 2.829259 2.430497 1.386389 0.000000 30 C 2.445841 2.787309 2.382944 1.391415 0.000000 31 C 1.396738 2.381057 2.724260 2.396836 1.385686 32 H 5.645762 5.636563 6.466076 7.234009 7.242052 33 H 3.151563 3.660044 4.073683 4.080789 3.619881 34 H 3.196878 3.612772 4.997870 5.880495 5.636827 35 H 2.766600 4.045854 5.004253 5.061121 4.106847 36 H 7.303868 8.313800 9.602014 10.034500 9.222033 37 H 8.336546 9.141265 10.511820 11.162264 10.522048 38 H 10.052135 10.627520 12.013199 12.847449 12.385610 39 H 8.144064 8.175231 9.457706 10.594529 10.578454 40 H 5.893148 6.118422 7.457138 8.469312 8.314350 41 H 2.147660 1.082755 2.148168 3.405813 3.869972 42 H 3.913215 3.407040 2.148956 1.084151 2.164736 43 H 3.413091 3.871224 3.380830 2.164626 1.084446 44 H 2.740854 3.988979 4.928286 4.986569 4.053460 45 H 3.462499 4.490906 5.716733 6.140750 5.435713 46 H 3.321036 3.653079 4.731373 5.433887 5.215460 47 H 4.007012 4.729155 5.640043 5.958004 5.401049 48 H 2.665417 3.195889 3.929862 4.232468 3.839702 31 32 33 34 35 31 C 0.000000 32 H 6.498018 0.000000 33 H 3.119355 4.162088 0.000000 34 H 4.435866 5.008930 4.957003 0.000000 35 H 2.834405 7.121779 4.787569 3.479428 0.000000 36 H 7.862429 8.732487 8.565955 5.219551 5.207291 37 H 9.144615 8.343500 9.271531 5.629320 6.813168 38 H 11.039564 9.079119 10.890159 7.019331 8.939526 39 H 9.440088 7.347364 9.471549 5.016627 8.086172 40 H 7.126345 6.437570 7.561369 2.751000 5.632958 41 H 3.369705 5.291072 4.212556 3.173443 4.526233 42 H 3.390777 8.019006 4.848327 6.934625 6.068231 43 H 2.136465 8.033222 4.132833 6.557985 4.578480 44 H 2.809016 5.154418 2.688798 3.642143 2.562606 45 H 4.107256 4.594291 3.792447 2.554777 3.015439 46 H 4.241911 7.419038 6.247049 2.659836 3.063136 47 H 4.423530 8.595137 6.835601 3.886583 2.513888 48 H 3.057560 7.893198 5.735665 3.753580 2.475653 36 37 38 39 40 36 H 0.000000 37 H 2.316460 0.000000 38 H 4.714139 2.457531 0.000000 39 H 6.299882 4.959560 4.305618 0.000000 40 H 4.760738 4.300484 4.958745 2.472928 0.000000 41 H 8.209142 8.802667 10.085293 7.326233 5.427347 42 H 11.097258 12.245424 13.918937 11.569574 9.487542 43 H 9.735962 11.170977 13.138573 11.543364 9.236103 44 H 6.049672 7.106540 9.056844 8.299508 6.110771 45 H 4.838411 5.519404 7.335406 6.670940 4.600497 46 H 5.803747 6.883300 8.464973 6.395140 4.056928 47 H 5.365166 6.969397 8.874386 7.561840 5.171886 48 H 6.698673 8.114288 9.931089 8.102074 5.714959 41 42 43 44 45 41 H 0.000000 42 H 4.291252 0.000000 43 H 4.953968 2.522714 0.000000 44 H 4.473992 5.986507 4.533348 0.000000 45 H 4.566986 7.199949 6.086871 1.772342 0.000000 46 H 3.497335 6.388247 6.049129 4.768993 4.409896 47 H 4.901099 6.871513 5.978666 4.911741 4.821584 48 H 3.564124 5.128944 4.533798 4.414776 4.736047 46 47 48 46 H 0.000000 47 H 1.775466 0.000000 48 H 1.774700 1.770990 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2294478 0.0724373 0.0655621 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.9930363028 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-53453.chk" B after Tr= -0.000772 0.004010 -0.006079 Rot= 1.000000 -0.000186 0.000084 0.000078 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= 3731 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 3731 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= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1914. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3136 1656. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1914. Iteration 1 A^-1*A deviation from orthogonality is 3.22D-15 for 2791 366. Error on total polarization charges = 0.00934 SCF Done: E(RAPF) = -1794.20711485 A.U. after 9 cycles NFock= 9 Conv=0.69D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000088933 -0.000066775 0.000008768 2 9 -0.000040588 0.000105658 0.000050428 3 9 -0.000109410 0.000040221 0.000058350 4 8 -0.000107621 0.000125749 -0.000153382 5 7 -0.000215289 -0.000282596 -0.000037626 6 7 -0.000002728 0.000219239 -0.000150367 7 7 -0.000153803 -0.000090604 0.000180769 8 7 -0.000078490 -0.000195767 0.000093545 9 7 0.000042908 -0.000056774 -0.000152025 10 6 0.000370406 -0.000024243 0.000051105 11 6 -0.000024177 0.000137351 -0.000074246 12 6 0.000055831 0.000180616 0.000033199 13 6 0.000220273 -0.000198885 0.000142238 14 6 0.000041194 -0.000028032 0.000076214 15 6 -0.000049126 0.000003594 -0.000006139 16 6 -0.000129379 0.000071049 -0.000025291 17 6 -0.000004476 0.000002754 0.000130811 18 6 -0.000069068 0.000050236 -0.000018888 19 6 -0.000145744 0.000127728 0.000281146 20 6 -0.000030024 0.000015186 -0.000003843 21 6 0.000032813 -0.000037657 0.000090831 22 6 -0.000119583 0.000051438 0.000003466 23 6 0.000169673 -0.000099861 -0.000161123 24 6 -0.000091403 0.000048141 -0.000056843 25 6 0.000105422 -0.000037671 -0.000031522 26 6 0.000072503 0.000043695 -0.000029988 27 6 -0.000010204 0.000009401 0.000037715 28 6 0.000153769 -0.000056171 -0.000152180 29 6 -0.000034592 0.000031836 0.000038466 30 6 -0.000002497 0.000000080 0.000026484 31 6 0.000076677 -0.000059278 -0.000102104 32 1 0.000021040 0.000004099 0.000019600 33 1 -0.000007998 -0.000040701 -0.000024222 34 1 0.000005954 0.000069501 -0.000141275 35 1 0.000017440 -0.000066459 -0.000010255 36 1 -0.000011089 -0.000002045 0.000014966 37 1 0.000002379 -0.000003696 0.000015597 38 1 -0.000010399 -0.000002541 0.000020290 39 1 0.000023449 -0.000010665 -0.000020039 40 1 0.000005829 -0.000006243 0.000000880 41 1 -0.000016443 0.000003535 0.000028085 42 1 0.000015685 -0.000006235 -0.000004591 43 1 -0.000010540 0.000000202 0.000008994 44 1 -0.000037676 -0.000009239 -0.000039535 45 1 -0.000055238 0.000026434 -0.000003203 46 1 0.000017578 0.000016839 0.000012027 47 1 0.000022364 0.000013986 0.000003448 48 1 0.000005468 -0.000016431 -0.000028732 ------------------------------------------------------------------- Cartesian Forces: Max 0.000370406 RMS 0.000090368 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000352790 RMS 0.000072198 Search for a local minimum. Step number 7 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) 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= -2.50D-05 DEPred=-2.79D-05 R= 8.99D-01 TightC=F SS= 1.41D+00 RLast= 4.72D-02 DXNew= 1.7838D-01 1.4166D-01 Trust test= 8.99D-01 RLast= 4.72D-02 DXMaxT set to 1.42D-01 ITU= 1 -1 1 -1 -1 1 0 Eigenvalues --- 0.00241 0.00311 0.00617 0.00737 0.00780 Eigenvalues --- 0.01084 0.01167 0.01296 0.01491 0.01642 Eigenvalues --- 0.01703 0.01750 0.01791 0.01940 0.01998 Eigenvalues --- 0.02065 0.02069 0.02131 0.02137 0.02148 Eigenvalues --- 0.02171 0.02173 0.02177 0.02191 0.02204 Eigenvalues --- 0.02209 0.02216 0.02228 0.02236 0.02243 Eigenvalues --- 0.02256 0.02261 0.02267 0.02362 0.02466 Eigenvalues --- 0.02495 0.02532 0.03218 0.04145 0.04492 Eigenvalues --- 0.04992 0.05395 0.05473 0.05564 0.05611 Eigenvalues --- 0.05903 0.06814 0.07340 0.09606 0.12725 Eigenvalues --- 0.15648 0.15847 0.15974 0.15998 0.15998 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16006 0.16033 0.16087 0.16807 Eigenvalues --- 0.18333 0.18744 0.20649 0.21963 0.21981 Eigenvalues --- 0.22362 0.22852 0.23202 0.23527 0.23653 Eigenvalues --- 0.23808 0.24050 0.24552 0.24922 0.24958 Eigenvalues --- 0.24990 0.24999 0.25000 0.25165 0.25314 Eigenvalues --- 0.26075 0.27258 0.28050 0.29044 0.29424 Eigenvalues --- 0.30367 0.31421 0.33292 0.34391 0.34443 Eigenvalues --- 0.34518 0.34579 0.34605 0.34768 0.35326 Eigenvalues --- 0.35414 0.35419 0.35448 0.35484 0.35496 Eigenvalues --- 0.35617 0.35729 0.35815 0.35845 0.35962 Eigenvalues --- 0.37311 0.38544 0.40962 0.41608 0.42343 Eigenvalues --- 0.42892 0.43050 0.44497 0.45362 0.46062 Eigenvalues --- 0.46611 0.46629 0.46879 0.46914 0.47448 Eigenvalues --- 0.47637 0.47996 0.48213 0.49435 0.51939 Eigenvalues --- 0.52208 0.53511 0.54136 0.56393 0.59238 Eigenvalues --- 0.62958 0.64141 1.25981 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 7 6 5 4 3 2 1 RFO step: Lambda=-1.56191186D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.75732 0.11787 2.89506 -0.89886 -0.60293 RFO-DIIS coefs: -0.45681 -0.81165 Iteration 1 RMS(Cart)= 0.00618962 RMS(Int)= 0.00001212 Iteration 2 RMS(Cart)= 0.00001517 RMS(Int)= 0.00000703 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000703 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28409 0.00002 0.00024 -0.00049 -0.00025 3.28384 R2 3.24078 -0.00000 -0.00008 0.00028 0.00020 3.24098 R3 2.56007 0.00009 -0.00008 0.00031 0.00023 2.56030 R4 2.54039 -0.00013 0.00006 -0.00051 -0.00045 2.53994 R5 2.65270 -0.00025 0.00002 -0.00096 -0.00094 2.65176 R6 1.84768 -0.00016 -0.00009 0.00008 -0.00001 1.84767 R7 2.55193 0.00009 0.00010 -0.00011 -0.00001 2.55192 R8 2.54340 0.00005 -0.00006 0.00016 0.00010 2.54351 R9 2.73224 -0.00005 0.00019 -0.00084 -0.00066 2.73158 R10 2.49764 0.00004 -0.00003 0.00008 0.00005 2.49769 R11 2.56661 -0.00003 0.00008 -0.00017 -0.00009 2.56652 R12 2.49804 0.00007 0.00013 -0.00034 -0.00021 2.49782 R13 2.46551 0.00008 0.00000 0.00009 0.00009 2.46560 R14 2.60522 0.00006 0.00011 -0.00012 -0.00001 2.60521 R15 2.19790 -0.00004 0.00006 -0.00017 -0.00011 2.19779 R16 2.04438 0.00003 0.00002 0.00001 0.00003 2.04441 R17 2.04290 0.00001 -0.00004 0.00012 0.00007 2.04297 R18 2.93694 0.00007 0.00016 -0.00047 -0.00031 2.93663 R19 2.06206 0.00003 -0.00010 0.00020 0.00010 2.06216 R20 2.06223 -0.00000 -0.00011 0.00025 0.00014 2.06237 R21 2.95909 0.00028 0.00026 -0.00103 -0.00077 2.95832 R22 2.88139 0.00008 0.00001 -0.00019 -0.00017 2.88121 R23 2.89976 -0.00000 -0.00004 -0.00008 -0.00012 2.89964 R24 2.84259 0.00025 0.00021 -0.00013 0.00008 2.84267 R25 2.06650 -0.00005 -0.00010 0.00024 0.00013 2.06664 R26 2.06435 0.00001 0.00001 -0.00000 0.00000 2.06436 R27 2.06563 -0.00003 -0.00007 0.00007 0.00001 2.06564 R28 2.06486 0.00002 0.00004 0.00004 0.00007 2.06493 R29 2.59236 -0.00005 -0.00003 -0.00002 -0.00006 2.59230 R30 2.04194 0.00002 0.00003 -0.00003 0.00000 2.04194 R31 2.77699 -0.00001 0.00002 -0.00009 -0.00007 2.77692 R32 2.70095 -0.00002 -0.00016 0.00027 0.00011 2.70106 R33 2.65128 0.00006 0.00015 -0.00023 -0.00009 2.65119 R34 2.65008 0.00007 0.00022 -0.00031 -0.00010 2.64998 R35 2.61788 -0.00009 -0.00005 -0.00008 -0.00013 2.61775 R36 2.05052 0.00000 -0.00003 0.00009 0.00006 2.05058 R37 2.65056 0.00009 0.00017 -0.00020 -0.00003 2.65052 R38 2.04965 0.00002 0.00000 0.00004 0.00005 2.04970 R39 2.64887 0.00004 0.00012 -0.00018 -0.00006 2.64881 R40 2.61973 -0.00007 -0.00007 0.00001 -0.00006 2.61967 R41 2.04984 0.00003 0.00002 0.00002 0.00005 2.04989 R42 2.04886 -0.00000 -0.00001 0.00004 0.00003 2.04889 R43 2.63789 -0.00001 0.00007 -0.00018 -0.00011 2.63778 R44 2.63945 0.00001 -0.00004 0.00001 -0.00003 2.63942 R45 2.62033 0.00007 0.00002 0.00010 0.00011 2.62044 R46 2.04611 -0.00000 0.00002 -0.00001 0.00001 2.04612 R47 2.61989 0.00001 0.00008 -0.00005 0.00002 2.61992 R48 2.62939 -0.00000 -0.00006 0.00012 0.00006 2.62945 R49 2.04875 0.00000 0.00003 -0.00004 -0.00001 2.04873 R50 2.61857 -0.00004 0.00004 -0.00014 -0.00011 2.61846 R51 2.04931 0.00000 -0.00001 0.00004 0.00003 2.04933 A1 1.56382 0.00015 0.00011 0.00011 0.00023 1.56405 A2 1.85695 -0.00004 -0.00054 -0.00140 -0.00194 1.85501 A3 1.91372 -0.00014 -0.00007 -0.00017 -0.00024 1.91348 A4 2.10958 0.00016 -0.00021 0.00072 0.00050 2.11008 A5 2.25935 -0.00002 0.00028 -0.00050 -0.00023 2.25912 A6 1.78676 0.00022 0.00019 0.00027 0.00047 1.78723 A7 1.78425 0.00019 0.00013 0.00039 0.00052 1.78477 A8 1.96114 0.00007 -0.00003 0.00022 0.00020 1.96134 A9 2.01135 -0.00024 -0.00022 -0.00040 -0.00061 2.01073 A10 2.12106 0.00012 0.00011 0.00020 0.00030 2.12136 A11 2.15075 0.00012 0.00011 0.00019 0.00030 2.15106 A12 1.92870 -0.00004 -0.00003 -0.00010 -0.00014 1.92857 A13 2.14613 -0.00001 -0.00012 0.00007 -0.00007 2.14607 A14 2.20829 0.00005 0.00018 0.00004 0.00021 2.20850 A15 1.96897 -0.00002 -0.00020 -0.00025 -0.00045 1.96851 A16 1.89920 0.00001 0.00029 -0.00016 0.00014 1.89934 A17 1.85664 0.00004 -0.00001 0.00047 0.00047 1.85711 A18 1.92915 -0.00003 0.00012 -0.00063 -0.00052 1.92864 A19 1.91189 0.00001 0.00000 0.00031 0.00031 1.91220 A20 1.89541 -0.00001 -0.00022 0.00033 0.00011 1.89552 A21 1.91726 0.00010 0.00018 0.00043 0.00060 1.91786 A22 1.92585 0.00005 -0.00011 -0.00082 -0.00095 1.92490 A23 1.87204 -0.00012 -0.00018 0.00026 0.00009 1.87212 A24 1.90688 -0.00003 0.00009 -0.00011 -0.00002 1.90686 A25 1.91528 -0.00008 -0.00012 0.00008 -0.00004 1.91524 A26 1.92635 0.00008 0.00016 0.00017 0.00033 1.92668 A27 1.94730 -0.00012 -0.00020 -0.00045 -0.00066 1.94664 A28 1.92786 0.00035 0.00014 -0.00127 -0.00114 1.92671 A29 1.88427 -0.00008 0.00020 0.00015 0.00035 1.88462 A30 1.91071 -0.00012 0.00041 -0.00023 0.00015 1.91086 A31 1.90241 0.00008 -0.00019 0.00071 0.00051 1.90293 A32 1.89009 -0.00010 -0.00034 0.00118 0.00085 1.89094 A33 1.92443 -0.00004 0.00007 -0.00072 -0.00065 1.92377 A34 1.92641 -0.00001 -0.00013 0.00049 0.00036 1.92677 A35 1.93073 0.00004 0.00000 0.00010 0.00009 1.93082 A36 1.89647 0.00002 0.00004 0.00009 0.00014 1.89660 A37 1.89579 -0.00000 0.00012 -0.00024 -0.00014 1.89564 A38 1.88912 -0.00001 -0.00007 0.00029 0.00022 1.88934 A39 1.98189 -0.00017 -0.00011 -0.00011 -0.00024 1.98165 A40 2.14194 -0.00008 -0.00034 0.00124 0.00086 2.14280 A41 2.15903 0.00025 0.00056 -0.00111 -0.00059 2.15844 A42 1.92857 -0.00011 -0.00010 -0.00009 -0.00020 1.92837 A43 2.10596 0.00005 0.00010 0.00004 0.00013 2.10609 A44 2.24839 0.00006 0.00001 0.00003 0.00004 2.24844 A45 1.98926 0.00006 0.00015 -0.00013 0.00001 1.98928 A46 2.08894 -0.00004 -0.00003 0.00002 -0.00001 2.08893 A47 2.20489 -0.00002 -0.00012 0.00012 0.00000 2.20489 A48 2.11524 0.00000 -0.00005 -0.00002 -0.00007 2.11517 A49 2.09367 -0.00003 -0.00007 0.00015 0.00008 2.09375 A50 2.07427 0.00003 0.00012 -0.00013 -0.00001 2.07426 A51 2.10895 -0.00001 -0.00007 0.00012 0.00005 2.10900 A52 2.09826 0.00002 0.00012 -0.00022 -0.00010 2.09816 A53 2.07582 -0.00001 -0.00004 0.00009 0.00005 2.07586 A54 2.09062 -0.00001 -0.00012 0.00020 0.00008 2.09070 A55 2.09954 0.00000 -0.00011 0.00026 0.00015 2.09969 A56 2.09299 0.00001 0.00023 -0.00046 -0.00023 2.09275 A57 2.09422 -0.00008 -0.00012 0.00001 -0.00011 2.09411 A58 2.09589 0.00006 -0.00013 0.00047 0.00034 2.09623 A59 2.09307 0.00002 0.00025 -0.00049 -0.00023 2.09284 A60 2.09052 0.00000 -0.00019 0.00042 0.00023 2.09075 A61 2.09303 0.00001 0.00022 -0.00047 -0.00025 2.09278 A62 2.09963 -0.00001 -0.00004 0.00006 0.00002 2.09965 A63 2.10889 -0.00003 0.00000 -0.00012 -0.00012 2.10876 A64 2.08280 0.00002 0.00009 -0.00008 0.00001 2.08281 A65 2.09146 0.00000 -0.00009 0.00020 0.00011 2.09158 A66 2.09978 -0.00004 0.00012 -0.00002 0.00008 2.09986 A67 2.14138 0.00005 -0.00002 -0.00025 -0.00029 2.14109 A68 2.04194 -0.00001 -0.00006 0.00026 0.00020 2.04214 A69 2.09497 0.00001 0.00004 -0.00011 -0.00008 2.09490 A70 2.08681 -0.00004 0.00005 -0.00033 -0.00029 2.08652 A71 2.10141 0.00003 -0.00007 0.00044 0.00036 2.10177 A72 2.06997 0.00003 -0.00001 0.00020 0.00019 2.07016 A73 2.07620 0.00001 0.00006 -0.00011 -0.00006 2.07614 A74 2.13702 -0.00004 -0.00004 -0.00009 -0.00013 2.13689 A75 2.06215 0.00002 0.00003 0.00012 0.00015 2.06230 A76 2.10113 -0.00003 0.00000 -0.00024 -0.00024 2.10089 A77 2.11991 0.00001 -0.00003 0.00012 0.00009 2.11999 A78 2.08264 0.00001 -0.00003 -0.00003 -0.00006 2.08257 A79 2.11931 0.00001 -0.00003 0.00017 0.00015 2.11946 A80 2.08124 -0.00002 0.00006 -0.00014 -0.00009 2.08115 A81 2.08326 0.00002 -0.00005 -0.00008 -0.00013 2.08312 A82 2.05228 -0.00004 -0.00001 0.00023 0.00021 2.05249 A83 2.14765 0.00002 0.00007 -0.00015 -0.00008 2.14757 A84 3.13718 0.00034 0.00096 0.01112 0.01209 3.14927 A85 3.14114 0.00009 0.00045 0.00434 0.00479 3.14593 D1 0.00026 0.00004 0.00026 0.00179 0.00205 0.00230 D2 3.11554 0.00001 0.00020 0.00276 0.00293 3.11847 D3 0.00733 -0.00003 -0.00008 -0.00157 -0.00165 0.00568 D4 -3.11160 -0.00001 -0.00011 -0.00066 -0.00077 -3.11237 D5 1.26669 0.00006 -0.00038 0.00047 0.00008 1.26677 D6 -0.83675 0.00000 -0.00052 0.00085 0.00033 -0.83642 D7 -2.93573 -0.00005 -0.00053 0.00095 0.00042 -2.93531 D8 0.00273 -0.00002 0.00000 -0.00054 -0.00055 0.00218 D9 3.11227 -0.00000 -0.00064 0.00098 0.00037 3.11265 D10 -0.00334 -0.00001 -0.00018 -0.00019 -0.00037 -0.00372 D11 -3.13345 -0.00001 0.00035 -0.00139 -0.00105 -3.13450 D12 -3.10931 -0.00004 0.00049 -0.00191 -0.00141 -3.11072 D13 0.04377 -0.00003 0.00102 -0.00312 -0.00209 0.04168 D14 -1.57111 -0.00001 -0.00069 0.00072 0.00003 -1.57108 D15 2.56452 0.00003 -0.00091 0.00181 0.00090 2.56541 D16 0.52546 0.00002 -0.00081 0.00126 0.00045 0.52591 D17 1.53139 0.00001 -0.00144 0.00259 0.00115 1.53254 D18 -0.61617 0.00005 -0.00166 0.00369 0.00202 -0.61415 D19 -2.65522 0.00004 -0.00157 0.00313 0.00157 -2.65365 D20 -0.00134 0.00005 0.00019 0.00112 0.00132 -0.00002 D21 3.13354 -0.00001 -0.00011 -0.00017 -0.00028 3.13326 D22 -0.00057 -0.00006 -0.00029 -0.00124 -0.00154 -0.00211 D23 -3.13533 0.00000 0.00001 0.00008 0.00009 -3.13523 D24 0.00231 0.00004 0.00028 0.00081 0.00109 0.00340 D25 3.13191 0.00003 -0.00028 0.00207 0.00179 3.13371 D26 -0.00783 -0.00004 -0.00037 -0.00149 -0.00185 -0.00968 D27 -3.12281 0.00000 -0.00023 -0.00251 -0.00277 -3.12558 D28 0.01381 0.00001 0.00031 0.00025 0.00055 0.01435 D29 -3.14155 0.00000 0.00020 0.00106 0.00126 -3.14029 D30 0.91583 -0.00005 0.00022 0.00119 0.00141 0.91723 D31 3.03070 0.00006 0.00022 0.00038 0.00060 3.03130 D32 -1.13823 0.00009 0.00040 0.00057 0.00097 -1.13726 D33 3.04662 -0.00007 0.00054 0.00035 0.00089 3.04750 D34 -1.12170 0.00004 0.00054 -0.00047 0.00008 -1.12162 D35 0.99256 0.00006 0.00073 -0.00027 0.00045 0.99301 D36 -1.14869 -0.00009 0.00035 0.00055 0.00090 -1.14779 D37 0.96618 0.00002 0.00035 -0.00026 0.00009 0.96627 D38 3.08043 0.00004 0.00053 -0.00007 0.00046 3.08089 D39 -1.05857 0.00008 0.00231 0.00112 0.00343 -1.05514 D40 1.07099 0.00009 0.00274 -0.00037 0.00238 1.07336 D41 3.13461 0.00012 0.00254 0.00042 0.00296 3.13758 D42 3.11497 -0.00006 0.00213 0.00117 0.00330 3.11826 D43 -1.03866 -0.00005 0.00256 -0.00032 0.00224 -1.03642 D44 1.02497 -0.00002 0.00236 0.00047 0.00283 1.02780 D45 1.00745 0.00002 0.00212 0.00104 0.00315 1.01060 D46 3.13701 0.00002 0.00255 -0.00045 0.00210 3.13911 D47 -1.08255 0.00005 0.00235 0.00034 0.00269 -1.07986 D48 -0.01512 0.00005 0.00021 -0.00111 -0.00090 -0.01602 D49 3.14109 0.00006 -0.00015 -0.00037 -0.00052 3.14057 D50 2.06691 0.00006 0.00025 -0.00040 -0.00015 2.06676 D51 -1.06006 0.00007 -0.00011 0.00035 0.00023 -1.05983 D52 -2.11379 0.00001 0.00038 -0.00038 0.00001 -2.11378 D53 1.04243 0.00003 0.00002 0.00037 0.00039 1.04281 D54 1.00643 0.00013 0.00060 -0.00217 -0.00157 1.00487 D55 3.10188 0.00012 0.00062 -0.00220 -0.00158 3.10030 D56 -1.09095 0.00014 0.00044 -0.00146 -0.00102 -1.09197 D57 -1.13298 -0.00014 0.00030 -0.00009 0.00022 -1.13276 D58 0.96247 -0.00015 0.00032 -0.00012 0.00020 0.96267 D59 3.05282 -0.00014 0.00014 0.00062 0.00076 3.05358 D60 3.08569 0.00001 0.00060 -0.00180 -0.00120 3.08449 D61 -1.10205 -0.00000 0.00062 -0.00183 -0.00122 -1.10327 D62 0.98830 0.00001 0.00044 -0.00109 -0.00066 0.98765 D63 2.37554 -0.00001 0.00133 -0.00053 0.00080 2.37634 D64 -0.79504 -0.00005 0.00123 0.00056 0.00178 -0.79326 D65 -1.75669 -0.00001 0.00141 -0.00210 -0.00068 -1.75737 D66 1.35591 -0.00006 0.00131 -0.00101 0.00030 1.35621 D67 0.31549 -0.00005 0.00120 -0.00069 0.00052 0.31600 D68 -2.85510 -0.00010 0.00110 0.00040 0.00150 -2.85360 D69 -0.01334 0.00002 -0.00010 0.00110 0.00100 -0.01234 D70 -3.14009 0.00003 0.00001 0.00023 0.00024 -3.13986 D71 3.10323 -0.00001 -0.00007 0.00010 0.00003 3.10327 D72 -0.02352 0.00000 0.00003 -0.00077 -0.00074 -0.02425 D73 2.86111 0.00002 -0.00034 0.00039 0.00005 2.86116 D74 -0.28161 0.00001 -0.00031 0.00058 0.00027 -0.28135 D75 -0.29610 0.00001 -0.00045 0.00131 0.00086 -0.29524 D76 2.84437 0.00000 -0.00042 0.00149 0.00108 2.84545 D77 3.12990 -0.00001 0.00001 0.00014 0.00015 3.13004 D78 -0.03111 -0.00000 0.00014 -0.00026 -0.00013 -0.03124 D79 -0.01058 -0.00000 -0.00002 -0.00005 -0.00007 -0.01065 D80 3.11160 0.00000 0.00010 -0.00045 -0.00034 3.11126 D81 -3.13304 0.00001 -0.00004 -0.00013 -0.00016 -3.13320 D82 0.00015 0.00000 -0.00011 0.00003 -0.00008 0.00006 D83 0.00745 -0.00000 -0.00001 0.00005 0.00005 0.00750 D84 3.14064 -0.00000 -0.00008 0.00021 0.00013 3.14077 D85 0.00640 0.00000 0.00005 0.00001 0.00006 0.00646 D86 3.13820 0.00000 0.00008 -0.00016 -0.00008 3.13812 D87 -3.11602 -0.00000 -0.00008 0.00041 0.00033 -3.11569 D88 0.01578 -0.00000 -0.00005 0.00024 0.00019 0.01597 D89 3.13898 0.00000 -0.00003 -0.00007 -0.00010 3.13888 D90 0.00103 -0.00000 -0.00005 0.00002 -0.00003 0.00099 D91 0.00714 0.00000 -0.00004 0.00009 0.00004 0.00718 D92 -3.13081 -0.00000 -0.00007 0.00018 0.00011 -3.13070 D93 3.14113 -0.00000 -0.00000 0.00008 0.00008 3.14121 D94 0.00305 -0.00000 0.00007 -0.00013 -0.00006 0.00299 D95 -0.00410 0.00000 0.00003 -0.00001 0.00001 -0.00409 D96 3.14100 0.00000 0.00010 -0.00022 -0.00012 3.14088 D97 -0.00020 0.00000 0.00000 -0.00003 -0.00002 -0.00023 D98 -3.13335 0.00000 0.00008 -0.00018 -0.00010 -3.13345 D99 3.13787 -0.00000 -0.00008 0.00019 0.00011 3.13798 D100 0.00472 0.00000 0.00000 0.00003 0.00003 0.00476 D101 -3.12756 -0.00000 -0.00010 0.00024 0.00013 -3.12743 D102 0.01339 0.00001 0.00008 -0.00035 -0.00027 0.01313 D103 0.00022 -0.00002 0.00025 -0.00047 -0.00023 -0.00001 D104 3.14117 -0.00001 0.00042 -0.00106 -0.00063 3.14055 D105 -0.01240 0.00004 0.00028 -0.00084 -0.00057 -0.01297 D106 3.12799 -0.00001 0.00002 -0.00012 -0.00011 3.12788 D107 -3.13982 0.00006 -0.00009 -0.00011 -0.00020 -3.14003 D108 0.00057 0.00001 -0.00035 0.00061 0.00026 0.00082 D109 3.14098 0.00001 -0.00008 0.00010 0.00002 3.14101 D110 -0.00085 0.00001 -0.00001 0.00020 0.00019 -0.00066 D111 0.00004 -0.00000 -0.00028 0.00069 0.00042 0.00046 D112 3.14139 0.00001 -0.00021 0.00078 0.00059 -3.14121 D113 -3.14117 0.00000 -0.00007 0.00009 0.00002 -3.14115 D114 0.00016 -0.00000 0.00003 0.00008 0.00012 0.00028 D115 0.00067 -0.00000 -0.00014 -0.00001 -0.00014 0.00052 D116 -3.14119 -0.00001 -0.00004 -0.00001 -0.00005 -3.14124 D117 0.00012 -0.00001 0.00004 0.00012 0.00016 0.00028 D118 -3.14065 -0.00001 0.00005 0.00016 0.00021 -3.14044 D119 -3.14120 -0.00000 -0.00007 0.00013 0.00006 -3.14114 D120 0.00121 -0.00001 -0.00006 0.00017 0.00011 0.00132 D121 3.13967 -0.00005 -0.00005 0.00027 0.00023 3.13990 D122 -0.00075 0.00000 0.00021 -0.00043 -0.00022 -0.00097 D123 -0.00273 -0.00004 -0.00006 0.00024 0.00018 -0.00255 D124 3.14004 0.00001 0.00020 -0.00047 -0.00027 3.13977 Item Value Threshold Converged? Maximum Force 0.000353 0.000002 NO RMS Force 0.000072 0.000001 NO Maximum Displacement 0.025199 0.000006 NO RMS Displacement 0.006194 0.000004 NO Predicted change in Energy=-9.351125D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.976003 7.953938 6.685628 2 9 0 -2.003273 10.815528 2.793446 3 9 0 2.383973 9.365078 -0.045125 4 8 0 1.073892 8.418219 4.469108 5 7 0 1.116322 11.190863 5.104385 6 7 0 2.112189 10.912349 5.972890 7 7 0 2.715654 12.598865 4.590143 8 7 0 -0.492736 7.382495 6.485685 9 7 0 3.785551 4.242981 11.971495 10 6 0 3.044747 11.781417 5.623601 11 6 0 1.494103 12.193250 4.289446 12 6 0 -0.112177 10.429198 5.114614 13 6 0 -0.060462 9.190933 4.177101 14 6 0 -1.360836 8.341326 4.371804 15 6 0 -1.379383 7.119314 3.444014 16 6 0 -1.481705 7.888047 5.801063 17 6 0 -2.189644 7.260596 8.042949 18 6 0 -0.866747 7.027946 7.764356 19 6 0 2.994014 4.721504 11.266441 20 6 0 0.125231 6.442535 8.676853 21 6 0 -0.108060 6.377420 10.058739 22 6 0 0.826284 5.811676 10.910714 23 6 0 2.025576 5.303139 10.390749 24 6 0 2.274166 5.370381 9.012916 25 6 0 1.330190 5.935443 8.169500 26 6 0 0.063819 9.647388 2.727678 27 6 0 1.181021 9.291520 1.970302 28 6 0 1.296012 9.723949 0.657802 29 6 0 0.331659 10.510683 0.046914 30 6 0 -0.787588 10.872970 0.789986 31 6 0 -0.900311 10.440708 2.101632 32 1 0 3.994306 11.830695 6.139665 33 1 0 0.855736 12.593201 3.514017 34 1 0 0.893484 7.978360 5.323484 35 1 0 -2.218525 8.978705 4.139179 36 1 0 -2.739329 7.045645 8.948060 37 1 0 -1.020356 6.788502 10.478512 38 1 0 0.638409 5.768764 11.978112 39 1 0 3.201997 4.977668 8.610920 40 1 0 1.518387 5.980999 7.102704 41 1 0 1.954411 8.678104 2.415224 42 1 0 0.455557 10.829779 -0.981771 43 1 0 -1.574644 11.485959 0.364733 44 1 0 -0.936554 11.086854 4.834056 45 1 0 -0.263149 10.101607 6.144643 46 1 0 -0.498375 6.497931 3.620282 47 1 0 -2.273820 6.517466 3.624573 48 1 0 -1.382375 7.431113 2.396733 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.927878 0.000000 3 F 8.719157 5.423026 0.000000 4 O 4.640061 4.245454 4.794910 0.000000 5 N 5.452077 3.900408 5.608732 2.844808 0.000000 6 N 5.928734 5.201467 6.219680 3.091942 1.350415 7 N 7.639461 5.355062 5.661546 4.493088 2.191980 8 N 2.556001 5.263085 7.406590 2.755654 4.358982 9 N 9.350412 12.686427 13.137712 9.003972 10.126947 10 C 7.212970 5.867301 6.197562 4.065492 2.082586 11 C 6.610242 4.045710 5.251565 3.802594 1.345965 12 C 4.098353 3.018827 5.829753 2.422287 1.445492 13 C 4.040203 2.885883 4.881883 1.403252 2.498879 14 C 2.848265 3.004266 5.880554 2.437884 3.846147 15 C 3.708619 3.804533 5.601820 2.959144 5.055975 16 C 1.737735 4.229414 7.162611 2.930232 4.259542 17 C 1.715053 6.342677 9.527001 4.976253 5.917057 18 C 2.543635 6.351961 8.775953 4.069102 5.323334 19 C 8.189847 11.571588 12.242812 7.972220 9.129582 20 C 3.983337 7.633353 9.471857 4.744302 6.024235 21 C 4.699828 8.721990 10.827021 6.066781 7.015267 22 C 6.074375 9.946605 11.622541 6.953392 7.920431 23 C 6.765386 10.214552 11.204252 6.758346 7.964778 24 C 6.297246 9.307412 9.900393 5.601443 7.106000 25 C 4.981917 7.989315 8.963979 4.463492 6.087701 26 C 5.270072 2.375236 3.626465 2.358747 3.023047 27 C 6.426841 3.624900 2.348286 2.649183 3.665265 28 C 7.597219 4.078946 1.344081 4.034889 4.685747 29 C 7.845387 3.617772 2.352206 4.948244 5.162979 30 C 6.933145 2.344150 3.609701 4.798630 4.726517 31 C 5.612980 1.354852 4.068423 3.686853 3.694058 32 H 7.994532 6.942529 6.850115 4.792137 3.124737 33 H 6.801772 3.442858 5.042200 4.288388 2.136288 34 H 4.102312 4.779311 5.741647 0.977742 3.227667 35 H 2.847512 2.287192 6.232228 3.356041 4.116609 36 H 2.449410 7.254865 10.606855 6.040333 6.842712 37 H 4.423660 8.731741 11.356722 6.569230 7.268247 38 H 6.771215 10.807701 12.670387 7.974609 8.767878 39 H 7.122684 9.747741 9.738874 5.789717 7.433009 40 H 4.926052 7.371870 7.955670 3.615721 5.594427 41 H 6.562755 4.513856 2.590323 2.249732 3.774644 42 H 8.878912 4.505365 2.596428 5.992499 6.132559 43 H 7.375140 2.555748 4.509630 5.768160 5.458267 44 H 4.171671 2.318533 6.147911 3.361055 2.073209 45 H 3.502103 3.842946 6.772219 2.725599 2.042439 46 H 4.201778 4.646506 5.473908 2.622982 5.180098 47 H 3.453486 4.386036 6.578040 3.941228 5.960163 48 H 4.605173 3.463692 4.887562 3.361900 5.264085 6 7 8 9 10 6 N 0.000000 7 N 2.262851 0.000000 8 N 4.416838 6.410723 0.000000 9 N 9.124904 11.200439 7.632457 0.000000 10 C 1.321721 1.358145 5.710297 9.882943 0.000000 11 C 2.203797 1.321791 5.649280 11.290323 2.086642 12 C 2.432668 3.602659 3.362597 10.023890 3.471848 13 C 3.302808 4.414910 2.964265 10.001331 4.294798 14 C 4.608203 5.898481 2.478194 10.051717 5.728035 15 C 5.742247 6.936024 3.179178 10.376308 6.786658 16 C 4.700212 6.424637 1.304741 8.894083 5.973156 17 C 6.010508 8.030002 2.306388 7.761599 7.327340 18 C 5.212676 7.344682 1.378618 6.862938 6.517523 19 C 8.193037 10.329727 6.487983 1.163020 9.038063 20 C 5.589155 7.830191 2.463052 5.393574 6.808053 21 C 6.495325 8.751301 3.731603 4.834736 7.669017 22 C 7.214743 9.464949 4.877311 3.513306 8.277255 23 C 7.140603 9.346168 5.090691 2.592336 8.107558 24 C 6.323085 8.485683 4.253380 3.508348 7.292643 25 C 5.496017 7.689765 2.872673 4.832018 6.602781 26 C 4.040711 4.383175 4.422908 11.336096 4.671871 27 C 4.417564 4.489677 5.180206 11.501965 4.797880 28 C 5.507141 5.073839 6.530410 12.815556 5.652469 29 C 6.200710 5.539392 7.205759 13.907159 6.330485 30 C 5.939086 5.449093 6.686654 13.780294 6.235054 31 C 4.927904 4.891373 5.360849 12.561183 5.455753 32 H 2.100843 2.150826 6.327698 9.572211 1.081856 33 H 3.232645 2.148808 6.148223 12.240871 3.146603 34 H 3.242724 5.020673 1.904567 8.155560 4.379640 35 H 5.084934 6.136371 3.321494 10.946286 6.144976 36 H 6.880426 8.921128 3.350215 7.718169 8.181387 37 H 6.864370 9.076947 4.071102 5.639629 8.063772 38 H 8.043083 10.273622 5.835269 3.497507 9.073162 39 H 6.585387 8.630517 4.893962 3.489092 7.432349 40 H 5.093848 7.179315 2.527749 5.644986 6.177570 41 H 4.204014 4.547762 4.922985 10.693255 4.594896 42 H 7.149724 6.267690 8.279247 14.908449 7.158244 43 H 6.735962 6.123668 7.448154 14.693854 7.005838 44 H 3.259175 3.960340 4.080089 10.958098 4.117834 45 H 2.515757 4.186411 2.750016 9.201504 3.746389 46 H 5.642419 6.963621 2.998837 9.652958 6.669500 47 H 6.638272 7.925314 3.479439 10.562214 7.745479 48 H 6.092609 6.950580 4.184896 11.337889 6.995515 11 12 13 14 15 11 C 0.000000 12 C 2.524463 0.000000 13 C 3.382780 1.553996 0.000000 14 C 4.795287 2.543644 1.565475 0.000000 15 C 5.892071 3.918169 2.562923 1.534422 0.000000 16 C 5.447494 2.967199 2.520852 1.504278 2.481351 17 C 7.210398 4.788638 4.817094 3.915636 4.671904 18 C 6.658001 4.377102 4.265794 3.671307 4.351609 19 C 10.332240 8.948249 8.919885 8.922098 9.277201 20 C 7.361649 5.351578 5.275978 4.934293 5.486757 21 C 8.347187 6.392283 6.520106 6.145535 6.776522 22 C 9.220176 7.469738 7.585989 7.344383 7.894713 23 C 9.218568 7.660552 7.620755 7.544936 7.946657 24 C 8.334939 6.817845 6.590312 6.601490 6.886208 25 C 7.364905 5.621973 5.335857 5.239502 5.574365 26 C 3.311532 2.517870 1.524673 2.537438 2.997854 27 C 3.727800 3.585160 2.534041 3.623689 3.666876 28 C 4.396081 4.726896 3.809147 4.771195 4.658845 29 C 4.709712 5.087751 4.353613 5.125946 5.096012 30 C 4.381264 4.399491 3.851040 4.423489 4.635086 31 C 3.686618 3.114378 2.564148 3.126207 3.614299 32 H 3.131417 4.458489 5.221221 6.631634 7.638075 33 H 1.081094 2.860363 3.585321 4.871081 5.913044 34 H 4.381241 2.657365 1.922119 2.473742 3.071855 35 H 4.913195 2.737171 2.168804 1.093617 2.155168 36 H 8.131572 5.748536 5.877128 4.951884 5.670045 37 H 8.592923 6.546056 6.811816 6.310235 7.051418 38 H 10.055934 8.330103 8.547247 8.274719 8.872784 39 H 8.582347 7.275100 6.932099 7.078400 7.229980 40 H 6.819609 5.137870 4.621211 4.617237 4.804045 41 H 4.010094 3.824111 2.725238 3.864257 3.821311 42 H 5.542866 6.135854 5.437468 6.176767 6.059878 43 H 5.031982 5.081036 4.700430 5.098142 5.346745 44 H 2.725583 1.091248 2.189438 2.816312 4.227255 45 H 3.302221 1.091360 2.177528 2.728820 4.175337 46 H 6.070783 4.223392 2.784614 2.169500 1.092411 47 H 6.844986 4.711112 3.514494 2.172179 1.093088 48 H 5.876601 4.241320 2.830925 2.174824 1.092715 16 17 18 19 20 16 C 0.000000 17 C 2.433295 0.000000 18 C 2.229902 1.371786 0.000000 19 C 7.741408 6.611218 5.699978 0.000000 20 C 3.597487 2.535686 1.469482 4.230583 0.000000 21 C 4.721937 3.029257 2.502595 3.717992 1.402951 22 C 5.978851 4.406729 3.774286 2.452361 2.424787 23 C 6.328347 5.206907 4.270648 1.429338 2.801245 24 C 5.546278 4.943616 3.764539 2.453079 2.424948 25 C 4.162800 3.763147 2.486812 3.719275 1.402311 26 C 3.863887 6.247158 5.752874 10.284010 6.757777 27 C 4.871815 7.236234 6.548907 10.516187 7.362693 28 C 6.126939 8.529848 7.902472 11.851198 8.743203 29 C 6.578506 8.992030 8.551288 12.902732 9.542970 30 C 5.873879 8.223167 7.964440 12.723881 9.092011 31 C 4.532095 6.861103 6.611695 11.483413 7.763418 32 H 6.756169 7.921460 7.023949 8.821849 7.102066 33 H 5.729981 7.630350 7.211407 11.253263 8.063449 34 H 2.424410 4.173291 3.155876 7.094933 3.767500 35 H 2.119976 4.265226 4.332975 9.802662 5.702266 36 H 3.492112 1.080548 2.215408 6.606644 2.939897 37 H 4.827045 2.742640 2.729024 4.583501 2.162877 38 H 6.866016 5.070400 4.648309 2.674343 3.408171 39 H 6.188915 5.882528 4.634111 2.675942 3.408324 40 H 3.785716 4.033723 2.687516 4.593529 2.152172 41 H 4.888250 7.131185 6.268585 9.750871 6.895772 42 H 7.642880 10.058913 9.627936 13.920254 10.613484 43 H 6.519762 8.785608 8.667722 13.619021 9.870007 44 H 3.385950 5.148541 5.006622 9.866236 6.120798 45 H 2.550053 3.922536 3.526356 8.110945 4.466736 46 H 2.766797 4.796043 4.194039 8.591637 5.095181 47 H 2.691291 4.481224 4.402073 9.453766 5.593442 48 H 3.436295 5.706182 5.407383 10.255071 6.533765 21 22 23 24 25 21 C 0.000000 22 C 1.385253 0.000000 23 C 2.411786 1.402596 0.000000 24 C 2.789780 2.427496 1.401692 0.000000 25 C 2.415188 2.789892 2.411912 1.386267 0.000000 26 C 8.029115 9.069516 9.024614 7.917237 6.707880 27 C 8.693476 9.600319 9.355447 8.134416 7.050926 28 C 10.077117 10.984022 10.714760 9.471974 8.413058 29 C 10.840380 11.846833 11.703964 10.515951 9.375834 30 C 10.323831 11.430241 11.450395 10.357094 9.128054 31 C 8.969588 10.099950 10.181595 9.140644 7.879820 32 H 7.869355 8.308301 8.034712 7.276683 6.780246 33 H 9.077346 10.034992 10.089746 9.187979 8.137835 34 H 5.097915 5.993010 5.840857 4.724378 3.530443 35 H 6.801612 8.071841 8.402637 7.547025 6.172382 36 H 2.933208 4.253032 5.274656 5.286383 4.289486 37 H 1.085118 2.133323 3.389942 3.874649 3.403573 38 H 2.147480 1.084656 2.158880 3.409809 3.874516 39 H 3.874527 3.410078 2.158167 1.084756 2.148452 40 H 3.397149 3.874096 3.395287 2.143121 1.084226 41 H 8.244407 9.036727 8.660511 7.387342 6.404961 42 H 11.917802 12.913171 12.741386 11.532828 10.414665 43 H 11.055396 12.213912 12.317055 11.269636 10.008030 44 H 7.082547 8.237771 8.549995 7.774937 6.542197 45 H 5.404976 6.504291 6.803894 6.086826 4.898540 46 H 6.451403 7.441510 7.323734 6.167565 4.935122 47 H 6.790332 7.949630 8.108053 7.143823 5.829579 48 H 7.838398 8.943636 8.946882 7.835228 6.551326 26 27 28 29 30 26 C 0.000000 27 C 1.395852 0.000000 28 C 2.410093 1.386677 0.000000 29 C 2.829047 2.430472 1.386401 0.000000 30 C 2.445730 2.787391 2.383088 1.391446 0.000000 31 C 1.396723 2.381139 2.724375 2.396771 1.385630 32 H 5.644220 5.634321 6.462972 7.230424 7.238979 33 H 3.150123 3.659230 4.072396 4.078276 3.616635 34 H 3.195655 3.612603 4.997770 5.879668 5.635368 35 H 2.765604 4.044601 5.002734 5.059350 4.105230 36 H 7.302045 8.312774 9.601337 10.033337 9.220189 37 H 8.332112 9.137877 10.508509 11.157992 10.516871 38 H 10.047110 10.623583 12.009386 12.842639 12.379844 39 H 8.140454 8.172606 9.455795 10.592228 10.575367 40 H 5.890588 6.116774 7.456265 8.468207 8.312599 41 H 2.147435 1.082759 2.148445 3.405960 3.870064 42 H 3.912993 3.406944 2.148818 1.084143 2.164809 43 H 3.412977 3.871318 3.381010 2.164755 1.084460 44 H 2.740372 3.988538 4.927774 4.985686 4.052461 45 H 3.462495 4.490768 5.716558 6.140312 5.435290 46 H 3.321428 3.653347 4.733213 5.436919 5.218734 47 H 4.008166 4.729474 5.641540 5.961036 5.405015 48 H 2.666998 3.195929 3.931251 4.235954 3.844709 31 32 33 34 35 31 C 0.000000 32 H 6.495772 0.000000 33 H 3.116369 4.162460 0.000000 34 H 4.434094 5.012159 4.957051 0.000000 35 H 2.833150 7.122855 4.786072 3.476761 0.000000 36 H 7.860154 8.725000 8.557376 5.215826 5.208963 37 H 9.139208 8.330434 9.258425 5.626087 6.813203 38 H 11.033566 9.060713 10.874791 7.016513 8.939500 39 H 9.436343 7.327949 9.459372 5.014042 8.086212 40 H 7.123891 6.424684 7.552417 2.746921 5.633225 41 H 3.369651 5.288806 4.212175 3.173828 4.525017 42 H 3.390742 8.014951 4.845814 6.933874 6.066409 43 H 2.136374 8.030062 4.129252 6.556228 4.576827 44 H 2.808017 5.154735 2.687729 3.640235 2.563317 45 H 4.106933 4.595182 3.792115 2.553484 3.017662 46 H 4.244212 7.414166 6.244776 2.651385 3.063072 47 H 4.426930 8.593341 6.835269 3.879733 2.515070 48 H 3.062210 7.891424 5.736254 3.747651 2.475946 36 37 38 39 40 36 H 0.000000 37 H 2.315874 0.000000 38 H 4.713889 2.457675 0.000000 39 H 6.299964 4.959363 4.305322 0.000000 40 H 4.760982 4.300390 4.958731 2.473041 0.000000 41 H 8.208171 8.799798 10.081912 7.323684 5.425584 42 H 11.096329 12.241255 13.914233 11.567621 9.486781 43 H 9.733775 11.165207 13.132193 11.540093 9.234266 44 H 6.042052 7.095261 9.044342 8.289419 6.102725 45 H 4.830064 5.507490 7.322274 6.659168 4.590333 46 H 5.805780 6.884200 8.466244 6.396126 4.057316 47 H 5.369840 6.972883 8.878245 7.564338 5.173589 48 H 6.701478 8.115366 9.932261 8.102592 5.715192 41 42 43 44 45 41 H 0.000000 42 H 4.291368 0.000000 43 H 4.954068 2.522967 0.000000 44 H 4.473310 5.985641 4.532250 0.000000 45 H 4.566454 7.199482 6.086362 1.772519 0.000000 46 H 3.495923 6.391696 6.052881 4.766913 4.406156 47 H 4.899880 6.874878 5.983421 4.912274 4.820748 48 H 3.562228 5.132564 4.539577 4.416304 4.736141 46 47 48 46 H 0.000000 47 H 1.775557 0.000000 48 H 1.774643 1.771163 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2294843 0.0725552 0.0656201 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3120.7936249390 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-53453.chk" B after Tr= 0.004122 -0.000209 -0.000443 Rot= 1.000000 -0.000006 0.000021 -0.000118 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= 3731 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 3731 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= 40406700. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2209. Iteration 1 A*A^-1 deviation from orthogonality is 2.17D-15 for 1353 735. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1499. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 3108 1484. Error on total polarization charges = 0.00934 SCF Done: E(RAPF) = -1794.20710874 A.U. after 8 cycles NFock= 8 Conv=0.86D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000066278 0.000089998 0.000076565 2 9 0.000021442 0.000115342 -0.000024896 3 9 0.000038509 -0.000014944 -0.000019394 4 8 0.000130812 0.000107290 -0.000080002 5 7 0.000066261 -0.000017581 0.000006196 6 7 0.000026834 -0.000005027 -0.000072724 7 7 0.000101855 -0.000041628 -0.000064389 8 7 -0.000085809 -0.000132243 0.000154496 9 7 -0.000079801 0.000138082 0.000329021 10 6 0.000008050 0.000088014 0.000101662 11 6 -0.000074711 0.000117499 -0.000000919 12 6 -0.000052025 0.000142259 0.000036917 13 6 0.000097000 -0.000086849 -0.000069822 14 6 -0.000147711 -0.000114229 0.000060419 15 6 -0.000057424 -0.000025820 -0.000034463 16 6 -0.000231500 -0.000087548 -0.000002686 17 6 -0.000045257 -0.000078326 -0.000003703 18 6 -0.000041635 0.000061902 -0.000020914 19 6 0.000208060 -0.000296410 -0.000689807 20 6 -0.000048603 0.000024882 -0.000001121 21 6 -0.000063310 0.000006275 0.000117194 22 6 -0.000091209 0.000060947 0.000010041 23 6 -0.000148257 0.000150283 0.000323470 24 6 0.000124088 -0.000034114 -0.000069134 25 6 0.000092067 -0.000053738 -0.000017101 26 6 -0.000024284 0.000107164 -0.000028118 27 6 0.000005846 0.000026759 0.000022958 28 6 0.000006591 -0.000000812 -0.000027555 29 6 -0.000045753 0.000025177 0.000040836 30 6 -0.000019748 0.000027605 0.000001284 31 6 0.000024649 -0.000115420 -0.000080709 32 1 0.000001511 -0.000008930 0.000002326 33 1 0.000005059 0.000001227 0.000030604 34 1 0.000236945 -0.000037723 0.000039442 35 1 0.000031625 -0.000138655 0.000066992 36 1 -0.000021301 -0.000010932 -0.000003458 37 1 0.000012003 -0.000025358 0.000011476 38 1 -0.000033334 0.000013695 0.000001257 39 1 0.000009436 -0.000000707 -0.000028427 40 1 0.000022263 -0.000025208 0.000022237 41 1 -0.000010510 -0.000015301 -0.000006657 42 1 0.000001430 0.000003104 -0.000011782 43 1 0.000007582 0.000000424 -0.000004505 44 1 -0.000000141 -0.000005370 0.000006379 45 1 -0.000020626 0.000062400 -0.000073283 46 1 -0.000014262 -0.000017096 -0.000016347 47 1 0.000019496 0.000031604 -0.000003462 48 1 -0.000008482 -0.000011963 -0.000006394 ------------------------------------------------------------------- Cartesian Forces: Max 0.000689807 RMS 0.000100281 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000728317 RMS 0.000116431 Search for a local minimum. Step number 8 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed 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= 6.11D-06 DEPred=-9.35D-08 R=-6.53D+01 Trust test=-6.53D+01 RLast= 1.85D-02 DXMaxT set to 7.08D-02 ITU= -1 1 -1 1 -1 -1 1 0 Eigenvalues --- 0.00238 0.00309 0.00555 0.00738 0.00842 Eigenvalues --- 0.01041 0.01166 0.01262 0.01474 0.01598 Eigenvalues --- 0.01703 0.01767 0.01791 0.01972 0.02058 Eigenvalues --- 0.02069 0.02131 0.02138 0.02146 0.02168 Eigenvalues --- 0.02172 0.02174 0.02192 0.02198 0.02209 Eigenvalues --- 0.02211 0.02228 0.02232 0.02242 0.02251 Eigenvalues --- 0.02256 0.02261 0.02303 0.02437 0.02460 Eigenvalues --- 0.02512 0.02930 0.04132 0.04380 0.04920 Eigenvalues --- 0.05130 0.05410 0.05527 0.05610 0.05870 Eigenvalues --- 0.06234 0.06868 0.07775 0.09581 0.12706 Eigenvalues --- 0.15376 0.15789 0.15967 0.15998 0.15998 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16005 0.16011 0.16051 0.16200 0.16946 Eigenvalues --- 0.18422 0.18697 0.20666 0.21392 0.22025 Eigenvalues --- 0.22143 0.22433 0.22978 0.23462 0.23532 Eigenvalues --- 0.23823 0.24138 0.24519 0.24862 0.24987 Eigenvalues --- 0.24998 0.24999 0.25119 0.25246 0.25526 Eigenvalues --- 0.26393 0.27295 0.28650 0.29067 0.29144 Eigenvalues --- 0.30187 0.30985 0.33338 0.34392 0.34466 Eigenvalues --- 0.34538 0.34580 0.34597 0.34769 0.35282 Eigenvalues --- 0.35342 0.35414 0.35449 0.35484 0.35493 Eigenvalues --- 0.35623 0.35756 0.35819 0.35874 0.35971 Eigenvalues --- 0.35996 0.38344 0.41005 0.41599 0.42348 Eigenvalues --- 0.42870 0.43079 0.44520 0.45399 0.46471 Eigenvalues --- 0.46613 0.46685 0.46883 0.46934 0.47447 Eigenvalues --- 0.47626 0.47996 0.48362 0.49719 0.51961 Eigenvalues --- 0.52277 0.53489 0.54178 0.56245 0.59233 Eigenvalues --- 0.63034 0.64235 1.25898 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 8 7 6 5 4 3 2 1 RFO step: Lambda=-2.55576203D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.43933 0.70828 -0.04291 3.00000 -1.04299 RFO-DIIS coefs: -0.70823 -0.43791 -0.91557 Iteration 1 RMS(Cart)= 0.00279258 RMS(Int)= 0.00001062 Iteration 2 RMS(Cart)= 0.00000771 RMS(Int)= 0.00000778 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000778 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28384 0.00004 0.00014 -0.00024 -0.00010 3.28374 R2 3.24098 -0.00005 -0.00008 0.00007 -0.00002 3.24096 R3 2.56030 0.00000 -0.00006 0.00004 -0.00002 2.56028 R4 2.53994 0.00005 0.00014 -0.00014 0.00000 2.53995 R5 2.65176 0.00025 0.00043 -0.00050 -0.00007 2.65169 R6 1.84767 0.00001 -0.00011 0.00025 0.00014 1.84781 R7 2.55192 0.00001 0.00006 -0.00008 -0.00001 2.55190 R8 2.54351 0.00008 -0.00006 0.00003 -0.00003 2.54348 R9 2.73158 0.00018 0.00017 -0.00015 0.00002 2.73160 R10 2.49769 0.00003 -0.00001 0.00002 0.00001 2.49771 R11 2.56652 0.00001 0.00001 0.00002 0.00002 2.56655 R12 2.49782 0.00008 0.00012 -0.00008 0.00004 2.49786 R13 2.46560 0.00008 -0.00013 0.00024 0.00011 2.46571 R14 2.60521 0.00003 -0.00008 0.00013 0.00005 2.60526 R15 2.19779 0.00009 0.00002 -0.00000 0.00002 2.19781 R16 2.04441 0.00000 0.00001 0.00000 0.00001 2.04442 R17 2.04297 -0.00002 -0.00000 -0.00001 -0.00001 2.04296 R18 2.93663 0.00024 0.00000 0.00005 0.00005 2.93668 R19 2.06216 -0.00000 -0.00001 -0.00001 -0.00002 2.06214 R20 2.06237 -0.00009 0.00004 -0.00009 -0.00005 2.06232 R21 2.95832 0.00073 -0.00007 0.00025 0.00018 2.95850 R22 2.88121 0.00018 0.00025 -0.00025 -0.00000 2.88121 R23 2.89964 0.00006 0.00008 -0.00009 -0.00001 2.89963 R24 2.84267 0.00029 -0.00037 0.00056 0.00019 2.84286 R25 2.06664 -0.00012 -0.00002 -0.00007 -0.00008 2.06656 R26 2.06436 -0.00000 0.00001 0.00000 0.00001 2.06437 R27 2.06564 -0.00003 0.00002 -0.00006 -0.00004 2.06559 R28 2.06493 0.00000 -0.00006 0.00010 0.00003 2.06497 R29 2.59230 -0.00002 0.00010 -0.00013 -0.00003 2.59227 R30 2.04194 0.00001 -0.00000 0.00002 0.00001 2.04195 R31 2.77692 0.00003 -0.00001 0.00001 -0.00000 2.77692 R32 2.70106 -0.00007 0.00001 -0.00008 -0.00007 2.70099 R33 2.65119 0.00010 -0.00002 0.00010 0.00007 2.65127 R34 2.64998 0.00014 -0.00004 0.00016 0.00012 2.65010 R35 2.61775 -0.00004 0.00007 -0.00013 -0.00005 2.61770 R36 2.05058 -0.00002 -0.00001 -0.00001 -0.00001 2.05056 R37 2.65052 0.00014 -0.00004 0.00015 0.00011 2.65064 R38 2.04970 0.00001 -0.00002 0.00003 0.00001 2.04971 R39 2.64881 0.00004 -0.00001 0.00006 0.00004 2.64886 R40 2.61967 -0.00006 0.00004 -0.00009 -0.00005 2.61961 R41 2.04989 0.00002 -0.00003 0.00005 0.00002 2.04991 R42 2.04889 -0.00002 -0.00000 0.00000 -0.00000 2.04889 R43 2.63778 0.00003 0.00006 -0.00006 -0.00000 2.63778 R44 2.63942 0.00006 0.00003 -0.00002 0.00001 2.63943 R45 2.62044 0.00004 -0.00004 0.00007 0.00003 2.62047 R46 2.04612 -0.00000 -0.00003 0.00005 0.00002 2.04613 R47 2.61992 0.00001 -0.00004 0.00007 0.00003 2.61995 R48 2.62945 -0.00004 -0.00002 0.00001 -0.00001 2.62944 R49 2.04873 0.00001 -0.00000 0.00001 0.00001 2.04874 R50 2.61846 -0.00000 0.00003 -0.00004 -0.00001 2.61845 R51 2.04933 -0.00000 -0.00001 0.00000 -0.00000 2.04933 A1 1.56405 0.00011 -0.00029 0.00043 0.00015 1.56420 A2 1.85501 0.00042 0.00147 -0.00204 -0.00057 1.85445 A3 1.91348 -0.00005 -0.00002 0.00001 -0.00001 1.91346 A4 2.11008 0.00004 -0.00006 0.00022 0.00015 2.11023 A5 2.25912 0.00002 0.00009 -0.00021 -0.00012 2.25900 A6 1.78723 0.00006 0.00003 0.00005 0.00008 1.78731 A7 1.78477 -0.00000 -0.00002 0.00009 0.00007 1.78483 A8 1.96134 0.00005 -0.00029 0.00034 0.00006 1.96140 A9 2.01073 -0.00002 -0.00001 -0.00010 -0.00011 2.01062 A10 2.12136 0.00000 0.00003 0.00001 0.00003 2.12140 A11 2.15106 0.00002 -0.00001 0.00009 0.00008 2.15114 A12 1.92857 0.00001 0.00003 -0.00005 -0.00003 1.92854 A13 2.14607 -0.00001 0.00005 -0.00011 -0.00007 2.14599 A14 2.20850 -0.00000 -0.00003 0.00016 0.00011 2.20860 A15 1.96851 0.00012 0.00013 -0.00022 -0.00009 1.96843 A16 1.89934 -0.00006 -0.00013 0.00015 0.00003 1.89936 A17 1.85711 -0.00002 -0.00005 0.00025 0.00020 1.85731 A18 1.92864 -0.00002 0.00008 -0.00015 -0.00008 1.92856 A19 1.91220 -0.00002 -0.00004 0.00010 0.00006 1.91226 A20 1.89552 -0.00000 -0.00001 -0.00011 -0.00011 1.89541 A21 1.91786 -0.00004 -0.00032 0.00052 0.00019 1.91805 A22 1.92490 0.00024 -0.00016 0.00020 0.00002 1.92492 A23 1.87212 -0.00011 0.00045 -0.00058 -0.00013 1.87200 A24 1.90686 0.00005 -0.00033 0.00043 0.00010 1.90696 A25 1.91524 -0.00004 0.00007 -0.00038 -0.00030 1.91494 A26 1.92668 -0.00009 0.00031 -0.00020 0.00011 1.92679 A27 1.94664 -0.00014 0.00046 -0.00064 -0.00020 1.94644 A28 1.92671 0.00063 -0.00055 0.00067 0.00012 1.92683 A29 1.88462 -0.00016 0.00016 -0.00006 0.00011 1.88473 A30 1.91086 -0.00026 -0.00018 0.00042 0.00020 1.91107 A31 1.90293 0.00011 0.00020 -0.00031 -0.00011 1.90282 A32 1.89094 -0.00018 -0.00004 -0.00009 -0.00013 1.89082 A33 1.92377 0.00004 0.00026 -0.00032 -0.00006 1.92371 A34 1.92677 -0.00003 -0.00014 0.00014 -0.00000 1.92677 A35 1.93082 0.00002 0.00003 0.00000 0.00002 1.93084 A36 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0.00315 D25 3.13371 -0.00003 -0.00072 0.00074 0.00002 3.13372 D26 -0.00968 0.00004 0.00203 -0.00191 0.00012 -0.00955 D27 -3.12558 0.00011 0.00057 -0.00067 -0.00012 -3.12571 D28 0.01435 -0.00001 -0.00086 0.00123 0.00036 0.01472 D29 -3.14029 -0.00004 -0.00113 0.00134 0.00021 -3.14008 D30 0.91723 -0.00014 0.00092 -0.00014 0.00078 0.91801 D31 3.03130 0.00016 0.00028 0.00070 0.00098 3.03228 D32 -1.13726 0.00005 0.00051 0.00049 0.00099 -1.13627 D33 3.04750 -0.00015 0.00091 -0.00021 0.00069 3.04820 D34 -1.12162 0.00016 0.00027 0.00063 0.00090 -1.12072 D35 0.99301 0.00004 0.00049 0.00042 0.00091 0.99392 D36 -1.14779 -0.00018 0.00092 -0.00038 0.00054 -1.14725 D37 0.96627 0.00013 0.00029 0.00046 0.00075 0.96702 D38 3.08089 0.00001 0.00051 0.00025 0.00076 3.08165 D39 -1.05514 0.00003 0.00040 0.00034 0.00074 -1.05440 D40 1.07336 0.00004 0.00003 0.00090 0.00094 1.07431 D41 3.13758 0.00009 -0.00022 0.00113 0.00092 3.13850 D42 3.11826 -0.00010 0.00113 -0.00070 0.00042 3.11869 D43 -1.03642 -0.00009 0.00076 -0.00014 0.00063 -1.03579 D44 1.02780 -0.00004 0.00052 0.00010 0.00061 1.02840 D45 1.01060 -0.00001 0.00106 -0.00039 0.00066 1.01127 D46 3.13911 -0.00001 0.00069 0.00018 0.00087 3.13998 D47 -1.07986 0.00004 0.00044 0.00041 0.00085 -1.07901 D48 -0.01602 0.00014 0.00168 0.00079 0.00248 -0.01354 D49 3.14057 0.00015 0.00207 0.00067 0.00274 -3.13987 D50 2.06676 0.00000 0.00160 0.00086 0.00247 2.06924 D51 -1.05983 0.00001 0.00199 0.00074 0.00273 -1.05710 D52 -2.11378 -0.00003 0.00144 0.00103 0.00247 -2.11131 D53 1.04281 -0.00002 0.00182 0.00091 0.00273 1.04554 D54 1.00487 0.00025 -0.00041 0.00056 0.00016 1.00503 D55 3.10030 0.00025 -0.00044 0.00061 0.00016 3.10046 D56 -1.09197 0.00024 -0.00061 0.00078 0.00016 -1.09181 D57 -1.13276 -0.00027 0.00014 -0.00015 0.00000 -1.13276 D58 0.96267 -0.00027 0.00011 -0.00011 0.00001 0.96268 D59 3.05358 -0.00028 -0.00006 0.00006 0.00000 3.05359 D60 3.08449 0.00003 0.00020 -0.00010 0.00010 3.08458 D61 -1.10327 0.00003 0.00017 -0.00006 0.00010 -1.10316 D62 0.98765 0.00002 -0.00001 0.00011 0.00010 0.98775 D63 2.37634 -0.00004 -0.00020 0.00036 0.00016 2.37650 D64 -0.79326 -0.00011 0.00144 -0.00101 0.00042 -0.79284 D65 -1.75737 0.00002 -0.00017 0.00029 0.00012 -1.75725 D66 1.35621 -0.00005 0.00147 -0.00108 0.00039 1.35660 D67 0.31600 -0.00011 -0.00007 0.00010 0.00004 0.31604 D68 -2.85360 -0.00017 0.00157 -0.00127 0.00030 -2.85330 D69 -0.01234 -0.00003 -0.00069 0.00002 -0.00068 -0.01301 D70 -3.13986 0.00000 -0.00041 -0.00010 -0.00051 -3.14036 D71 3.10327 -0.00002 0.00012 -0.00034 -0.00023 3.10304 D72 -0.02425 0.00002 0.00040 -0.00046 -0.00006 -0.02431 D73 2.86116 0.00003 0.00015 0.00007 0.00023 2.86138 D74 -0.28135 0.00001 0.00005 0.00025 0.00030 -0.28104 D75 -0.29524 -0.00001 -0.00015 0.00019 0.00005 -0.29519 D76 2.84545 -0.00002 -0.00025 0.00037 0.00013 2.84557 D77 3.13004 -0.00001 -0.00012 0.00024 0.00012 3.13016 D78 -0.03124 -0.00000 -0.00003 0.00019 0.00016 -0.03108 D79 -0.01065 0.00000 -0.00001 0.00006 0.00004 -0.01061 D80 3.11126 0.00001 0.00007 0.00001 0.00008 3.11134 D81 -3.13320 0.00001 0.00013 -0.00026 -0.00013 -3.13333 D82 0.00006 0.00000 0.00018 -0.00035 -0.00017 -0.00011 D83 0.00750 -0.00000 0.00003 -0.00009 -0.00005 0.00745 D84 3.14077 -0.00001 0.00008 -0.00017 -0.00010 3.14067 D85 0.00646 -0.00000 -0.00004 0.00001 -0.00003 0.00643 D86 3.13812 0.00001 0.00004 0.00000 0.00004 3.13816 D87 -3.11569 -0.00001 -0.00013 0.00006 -0.00007 -3.11576 D88 0.01597 -0.00000 -0.00005 0.00005 0.00000 0.01597 D89 3.13888 0.00002 0.00013 -0.00001 0.00012 3.13899 D90 0.00099 0.00001 0.00009 -0.00005 0.00003 0.00103 D91 0.00718 0.00001 0.00005 -0.00000 0.00004 0.00722 D92 -3.13070 -0.00000 0.00001 -0.00005 -0.00004 -3.13074 D93 3.14121 -0.00002 -0.00011 -0.00001 -0.00013 3.14109 D94 0.00299 -0.00001 -0.00007 0.00002 -0.00005 0.00295 D95 -0.00409 -0.00001 -0.00007 0.00003 -0.00005 -0.00414 D96 3.14088 0.00000 -0.00003 0.00006 0.00004 3.14091 D97 -0.00023 0.00000 0.00001 0.00004 0.00006 -0.00017 D98 -3.13345 0.00001 -0.00002 0.00013 0.00010 -3.13335 D99 3.13798 -0.00000 -0.00004 0.00001 -0.00002 3.13795 D100 0.00476 0.00000 -0.00008 0.00009 0.00002 0.00477 D101 -3.12743 -0.00000 0.00009 -0.00001 0.00007 -3.12736 D102 0.01313 0.00001 0.00027 0.00000 0.00028 0.01341 D103 -0.00001 -0.00001 -0.00027 0.00010 -0.00017 -0.00018 D104 3.14055 0.00001 -0.00009 0.00012 0.00004 3.14059 D105 -0.01297 0.00006 0.00017 0.00021 0.00038 -0.01259 D106 3.12788 -0.00001 -0.00008 -0.00006 -0.00016 3.12773 D107 -3.14003 0.00006 0.00052 0.00010 0.00063 -3.13940 D108 0.00082 -0.00000 0.00027 -0.00018 0.00009 0.00092 D109 3.14101 0.00001 0.00012 -0.00005 0.00007 3.14108 D110 -0.00066 0.00001 0.00005 0.00010 0.00015 -0.00052 D111 0.00046 -0.00001 -0.00009 -0.00007 -0.00014 0.00031 D112 -3.14121 -0.00001 -0.00016 0.00008 -0.00007 -3.14128 D113 -3.14115 0.00000 0.00012 -0.00007 0.00005 -3.14109 D114 0.00028 -0.00000 -0.00009 0.00010 0.00002 0.00029 D115 0.00052 -0.00000 0.00019 -0.00022 -0.00002 0.00050 D116 -3.14124 -0.00001 -0.00001 -0.00005 -0.00006 -3.14130 D117 0.00028 -0.00001 -0.00020 0.00014 -0.00006 0.00022 D118 -3.14044 -0.00002 -0.00026 0.00012 -0.00015 -3.14060 D119 -3.14114 -0.00000 -0.00000 -0.00003 -0.00002 -3.14117 D120 0.00132 -0.00001 -0.00007 -0.00006 -0.00012 0.00121 D121 3.13990 -0.00005 -0.00028 -0.00021 -0.00050 3.13940 D122 -0.00097 0.00001 -0.00003 0.00006 0.00002 -0.00095 D123 -0.00255 -0.00005 -0.00022 -0.00019 -0.00041 -0.00296 D124 3.13977 0.00002 0.00003 0.00008 0.00011 3.13988 Item Value Threshold Converged? Maximum Force 0.000728 0.000002 NO RMS Force 0.000116 0.000001 NO Maximum Displacement 0.018739 0.000006 NO RMS Displacement 0.002793 0.000004 NO Predicted change in Energy=-4.825718D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.976028 7.952221 6.685095 2 9 0 -1.999792 10.821515 2.797198 3 9 0 2.380380 9.362366 -0.047818 4 8 0 1.074277 8.416858 4.467660 5 7 0 1.116829 11.189846 5.103709 6 7 0 2.114012 10.911275 5.970674 7 7 0 2.714600 12.599266 4.588574 8 7 0 -0.492685 7.381511 6.485507 9 7 0 3.780630 4.249230 11.981412 10 6 0 3.045556 11.781308 5.621049 11 6 0 1.492859 12.193201 4.289174 12 6 0 -0.111367 10.427688 5.114982 13 6 0 -0.060106 9.189889 4.176788 14 6 0 -1.360564 8.340204 4.371346 15 6 0 -1.378876 7.118481 3.443181 16 6 0 -1.481714 7.886746 5.800631 17 6 0 -2.189902 7.258565 8.042381 18 6 0 -0.866792 7.026818 7.764135 19 6 0 2.994503 4.722932 11.267093 20 6 0 0.125296 6.441997 8.676890 21 6 0 -0.108494 6.376630 10.058720 22 6 0 0.825994 5.811582 10.910953 23 6 0 2.025888 5.303998 10.391282 24 6 0 2.275002 5.371490 9.013533 25 6 0 1.330861 5.935839 8.169870 26 6 0 0.063808 9.647525 2.727707 27 6 0 1.179344 9.289684 1.968807 28 6 0 1.294079 9.723257 0.656644 29 6 0 0.331128 10.513212 0.047672 30 6 0 -0.786381 10.877615 0.792314 31 6 0 -0.898866 10.444114 2.103566 32 1 0 3.995743 11.830754 6.135952 33 1 0 0.853201 12.593261 3.514876 34 1 0 0.893461 7.976083 5.321564 35 1 0 -2.218280 8.977477 4.138730 36 1 0 -2.739784 7.043175 8.947277 37 1 0 -1.021268 6.786912 10.478217 38 1 0 0.637707 5.768441 11.978275 39 1 0 3.203258 4.979495 8.611784 40 1 0 1.519442 5.981491 7.103147 41 1 0 1.951534 8.673681 2.412258 42 1 0 0.454784 10.833165 -0.980781 43 1 0 -1.572189 11.493260 0.368596 44 1 0 -0.936309 11.085088 4.835533 45 1 0 -0.261304 10.099602 6.144976 46 1 0 -0.497862 6.497111 3.619492 47 1 0 -2.273317 6.516565 3.623360 48 1 0 -1.381655 7.430588 2.395972 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.929668 0.000000 3 F 8.718471 5.423019 0.000000 4 O 4.640892 4.245318 4.794730 0.000000 5 N 5.452933 3.894739 5.610212 2.845318 0.000000 6 N 5.930843 5.196382 6.220315 3.092283 1.350409 7 N 7.640266 5.347421 5.664394 4.494199 2.191963 8 N 2.555883 5.263898 7.406931 2.756632 4.359279 9 N 9.349628 12.686922 13.145617 9.008326 10.127723 10 C 7.214815 5.860961 6.199177 4.066420 2.082655 11 C 6.610392 4.038084 5.254600 3.803661 1.345952 12 C 4.098716 3.015522 5.830799 2.422440 1.445503 13 C 4.040548 2.885802 4.881907 1.403214 2.498838 14 C 2.848453 3.007234 5.879497 2.437951 3.846335 15 C 3.708911 3.809894 5.599473 2.958598 5.055879 16 C 1.737682 4.231061 7.162232 2.931027 4.260117 17 C 1.715044 6.343713 9.527055 4.977463 5.918212 18 C 2.543536 6.352470 8.776419 4.070222 5.323854 19 C 8.189643 11.570429 12.244538 7.972744 9.128742 20 C 3.983244 7.633280 9.472830 4.745341 6.024353 21 C 4.699636 8.721451 10.828260 6.068066 7.015739 22 C 6.074173 9.945728 11.624063 6.954504 7.920504 23 C 6.765210 10.213677 11.205839 6.759050 7.964171 24 C 6.297230 9.306957 9.901832 5.601872 7.105023 25 C 4.981931 7.989285 8.965097 4.464039 6.087014 26 C 5.270254 2.375190 3.626480 2.358607 3.022085 27 C 6.426453 3.624865 2.348307 2.648987 3.666352 28 C 7.596881 4.078937 1.344083 4.034704 4.686011 29 C 7.845466 3.617753 2.352232 4.948056 5.161266 30 C 6.933784 2.344158 3.609733 4.798494 4.723117 31 C 5.613781 1.354841 4.068425 3.686734 3.690529 32 H 7.996884 6.936301 6.851376 4.793000 3.124809 33 H 6.800921 3.434197 5.046161 4.289407 2.136227 34 H 4.102771 4.779103 5.741339 0.977819 3.228874 35 H 2.847685 2.290834 6.230810 3.356102 4.116882 36 H 2.449417 7.255819 10.606906 6.041609 6.844075 37 H 4.423438 8.731185 11.357887 6.570756 7.269293 38 H 6.770947 10.806578 12.672021 7.975841 8.768172 39 H 7.122696 9.747325 9.740401 5.789800 7.431570 40 H 4.926236 7.372384 7.956622 3.615934 5.593462 41 H 6.561898 4.513795 2.590400 2.249492 3.777794 42 H 8.878962 4.505354 2.596457 5.992314 6.130787 43 H 7.376170 2.555816 4.509647 5.768047 5.453823 44 H 4.170873 2.314147 6.149416 3.361137 2.073227 45 H 3.503241 3.840718 6.772940 2.725582 2.042577 46 H 4.201972 4.651067 5.472031 2.622296 5.179951 47 H 3.453858 4.392033 6.575182 3.940855 5.960208 48 H 4.605508 3.470081 4.884340 3.360986 5.263676 6 7 8 9 10 6 N 0.000000 7 N 2.262791 0.000000 8 N 4.418049 6.411708 0.000000 9 N 9.126304 11.203285 7.633962 0.000000 10 C 1.321729 1.358158 5.711798 9.885684 0.000000 11 C 2.203772 1.321810 5.649657 11.292081 2.086724 12 C 2.432771 3.602630 3.361984 10.023414 3.471966 13 C 3.302724 4.415021 2.964378 10.003675 4.294936 14 C 4.608789 5.898623 2.478302 10.053907 5.728598 15 C 5.742280 6.935956 3.179665 10.380486 6.786801 16 C 4.701695 6.425416 1.304798 8.895271 5.974615 17 C 6.013146 8.031563 2.306408 7.760110 7.329943 18 C 5.214470 7.345933 1.378642 6.862867 6.519544 19 C 8.192857 10.330422 6.487842 1.163030 9.038865 20 C 5.590442 7.831398 2.463077 5.393474 6.809869 21 C 6.497281 8.752917 3.731654 4.831962 7.671473 22 C 7.216108 9.466360 4.877311 3.509516 8.279321 23 C 7.140805 9.347015 5.090614 2.592328 8.108661 24 C 6.322509 8.486122 4.253374 3.512077 7.293042 25 C 5.495884 7.690362 2.872692 4.834653 6.603496 26 C 4.039460 4.382043 4.423298 11.339639 4.670683 27 C 4.417930 4.491494 5.180481 11.507612 4.798938 28 C 5.506596 5.074385 6.530845 12.821789 5.652306 29 C 6.198313 5.536456 7.206381 13.912249 6.327615 30 C 5.935388 5.443578 6.687410 13.783650 6.230336 31 C 4.924450 4.886418 5.361523 12.563682 5.451536 32 H 2.100873 2.150888 6.329607 9.575760 1.081862 33 H 3.232595 2.148876 6.148040 12.242341 3.146689 34 H 3.244447 5.022713 1.905171 8.159580 4.381887 35 H 5.085700 6.136205 3.321468 10.947644 6.145462 36 H 6.883437 8.922934 3.350260 7.715432 8.184366 37 H 6.867190 9.078991 4.071202 5.635392 8.066916 38 H 8.044842 10.275278 5.835262 3.490842 9.075605 39 H 6.583915 8.630523 4.893948 3.495860 7.431960 40 H 5.093013 7.179585 2.527883 5.648997 6.177662 41 H 4.206608 4.552894 4.922932 10.700003 4.598975 42 H 7.147159 6.264471 8.279920 14.914017 7.155085 43 H 6.731276 6.116210 7.449055 14.696467 6.999629 44 H 3.259328 3.960159 4.078688 10.956370 4.117889 45 H 2.516212 4.186492 2.749094 9.199351 3.746726 46 H 5.642232 6.963858 2.999372 9.658166 6.669690 47 H 6.638675 7.925289 3.480038 10.566367 7.745881 48 H 6.092074 6.949967 4.185329 11.342437 6.995004 11 12 13 14 15 11 C 0.000000 12 C 2.524388 0.000000 13 C 3.382929 1.554022 0.000000 14 C 4.795243 2.543831 1.565570 0.000000 15 C 5.891973 3.918208 2.562824 1.534417 0.000000 16 C 5.447764 2.967213 2.521114 1.504379 2.481608 17 C 7.211097 4.788873 4.817557 3.915896 4.672262 18 C 6.658439 4.376596 4.265991 3.671486 4.352159 19 C 10.332048 8.946459 8.919460 8.922029 9.277862 20 C 7.361972 5.350601 5.276003 4.934438 5.487430 21 C 8.347724 6.391527 6.520268 6.145691 6.777136 22 C 9.220506 7.468624 7.585981 7.344482 7.895382 23 C 9.218512 7.658942 7.620463 7.544948 7.947383 24 C 8.334690 6.816054 6.589917 6.601553 6.887063 25 C 7.364823 5.620414 5.335572 5.239611 5.575205 26 C 3.310715 2.517623 1.524671 2.537612 2.998217 27 C 3.729987 3.586002 2.534043 3.622822 3.665023 28 C 4.397205 4.727397 3.809162 4.770637 4.657718 29 C 4.707687 5.087312 4.353601 5.126201 5.096841 30 C 4.376498 4.398130 3.851047 4.424660 4.637805 31 C 3.681920 3.112725 2.564147 3.127687 3.617293 32 H 3.131515 4.458623 5.221341 6.632329 7.638263 33 H 1.081086 2.860147 3.585414 4.870604 5.912742 34 H 4.382829 2.657578 1.921751 2.473081 3.070395 35 H 4.912846 2.737748 2.168936 1.093574 2.155053 36 H 8.132402 5.748912 5.877638 4.952139 5.670346 37 H 8.593780 6.545797 6.812206 6.310445 7.051919 38 H 10.056395 8.329134 8.547306 8.274806 8.873390 39 H 8.581840 7.273044 6.931533 7.078429 7.230884 40 H 6.819420 5.136244 4.620863 4.617435 4.805034 41 H 4.014999 3.825810 2.725203 3.862542 3.817471 42 H 5.540733 6.135412 5.437462 6.177023 6.060745 43 H 5.025472 5.079137 4.700451 5.099859 5.350620 44 H 2.725304 1.091237 2.189397 2.815998 4.227113 45 H 3.302157 1.091333 2.177573 2.729399 4.175614 46 H 6.070986 4.223186 2.784468 2.169454 1.092416 47 H 6.844821 4.711247 3.514434 2.172156 1.093065 48 H 5.876183 4.241375 2.830713 2.174845 1.092733 16 17 18 19 20 16 C 0.000000 17 C 2.433431 0.000000 18 C 2.230012 1.371768 0.000000 19 C 7.741347 6.611071 5.699843 0.000000 20 C 3.597589 2.535651 1.469481 4.230448 0.000000 21 C 4.722024 3.029140 2.502574 3.717994 1.402991 22 C 5.978897 4.406596 3.774226 2.452433 2.424755 23 C 6.328344 5.206780 4.270551 1.429300 2.801148 24 C 5.546365 4.943638 3.764568 2.452925 2.424985 25 C 4.162920 3.763193 2.486872 3.719092 1.402374 26 C 3.864174 6.247567 5.753237 10.284051 6.758104 27 C 4.871585 7.236405 6.549280 10.517041 7.363337 28 C 6.126859 8.530061 7.902948 11.852271 8.743974 29 C 6.578848 8.992423 8.551827 12.903345 9.543614 30 C 5.874694 8.223799 7.965011 12.723845 9.092437 31 C 4.533005 6.861779 6.612185 11.483052 7.763662 32 H 6.757971 7.924744 7.026594 8.823391 7.104606 33 H 5.729554 7.630056 7.211093 11.252739 8.063144 34 H 2.424653 4.174302 3.156857 7.095540 3.768516 35 H 2.119939 4.265437 4.333031 9.802440 5.702272 36 H 3.492240 1.080556 2.215444 6.606597 2.939933 37 H 4.827159 2.742528 2.729040 4.583531 2.162950 38 H 6.866036 5.070217 4.648225 2.674576 3.408134 39 H 6.188994 5.882563 4.634150 2.675831 3.408372 40 H 3.785959 4.033895 2.687700 4.593280 2.152296 41 H 4.887487 7.131082 6.268789 9.752144 6.896461 42 H 7.643230 10.059303 9.628521 13.921047 10.614215 43 H 6.520900 8.786421 8.668374 13.618711 9.870384 44 H 3.385007 5.147586 5.005107 9.863736 6.118932 45 H 2.550433 3.923152 3.525662 8.108326 4.465213 46 H 2.767023 4.796327 4.194612 8.592446 5.095944 47 H 2.691568 4.481659 4.402805 9.454825 5.594379 48 H 3.436538 5.706557 5.407892 10.255679 6.534383 21 22 23 24 25 21 C 0.000000 22 C 1.385225 0.000000 23 C 2.411789 1.402657 0.000000 24 C 2.789942 2.427655 1.401715 0.000000 25 C 2.415324 2.789958 2.411838 1.386240 0.000000 26 C 8.029458 9.069779 9.024764 7.917415 6.708142 27 C 8.694315 9.601251 9.356304 8.135163 7.051554 28 C 10.078004 10.985043 10.715810 9.472998 8.413944 29 C 10.840925 11.847408 11.704631 10.516777 9.376667 30 C 10.323986 11.430280 11.450514 10.357506 9.128647 31 C 8.969593 10.099780 10.181416 9.140711 7.880118 32 H 7.872759 8.311340 8.036585 7.277603 6.781477 33 H 9.077073 10.034633 10.089277 9.187531 8.137468 34 H 5.099295 5.994237 5.841615 4.724743 3.530829 35 H 6.801609 8.071772 8.402489 7.546949 6.172362 36 H 2.933134 4.252953 5.274611 5.286492 4.289604 37 H 1.085111 2.133285 3.389949 3.874805 3.403719 38 H 2.147417 1.084660 2.159004 3.409985 3.874588 39 H 3.874701 3.410269 2.158267 1.084768 2.148431 40 H 3.397311 3.874161 3.395190 2.143023 1.084225 41 H 8.245516 9.038045 8.661704 7.388229 6.405553 42 H 11.918413 12.913847 12.742209 11.533838 10.415648 43 H 11.055353 12.213683 12.316955 11.269956 10.008622 44 H 7.080716 8.235672 8.547629 7.772606 6.540078 45 H 5.403819 6.502605 6.801484 6.084119 4.896131 46 H 6.452114 7.442308 7.324615 6.168588 4.936111 47 H 6.791163 7.950581 8.109146 7.145094 5.830788 48 H 7.838972 8.944261 8.947554 7.836016 6.552092 26 27 28 29 30 26 C 0.000000 27 C 1.395851 0.000000 28 C 2.410105 1.386694 0.000000 29 C 2.829039 2.430483 1.386416 0.000000 30 C 2.445750 2.787425 2.383121 1.391441 0.000000 31 C 1.396728 2.381140 2.724376 2.396739 1.385626 32 H 5.642937 5.635090 6.462457 7.227203 7.234062 33 H 3.149625 3.662009 4.074406 4.076844 3.611649 34 H 3.195331 3.612238 4.997459 5.879386 5.635146 35 H 2.765479 4.043500 5.001777 5.059122 4.106015 36 H 7.302453 8.312967 9.601536 10.033674 9.220745 37 H 8.332521 9.138743 10.509342 11.158430 10.516927 38 H 10.047370 10.624593 12.010442 12.843135 12.379718 39 H 8.140578 8.173317 9.456876 10.593166 10.575877 40 H 5.890938 6.117292 7.457145 8.469257 8.313572 41 H 2.147414 1.082768 2.148497 3.406002 3.870107 42 H 3.912990 3.406962 2.148831 1.084149 2.164794 43 H 3.413010 3.871351 3.381032 2.164742 1.084459 44 H 2.740393 3.989685 4.928725 4.985685 4.051314 45 H 3.462340 4.491305 5.716874 6.139964 5.434336 46 H 3.322026 3.651882 4.732603 5.438215 5.221589 47 H 4.008398 4.727431 5.640087 5.961699 5.407824 48 H 2.667249 3.193341 3.929522 4.236827 3.848125 31 32 33 34 35 31 C 0.000000 32 H 6.491541 0.000000 33 H 3.111329 4.162574 0.000000 34 H 4.433862 5.014565 4.958233 0.000000 35 H 2.834390 7.123494 4.785089 3.476323 0.000000 36 H 7.860773 8.728790 8.557101 5.216951 5.209186 37 H 9.139195 8.334627 9.258264 5.627734 6.813260 38 H 11.033261 9.064258 10.874453 7.017897 8.939409 39 H 9.436440 7.327860 9.458894 5.014005 8.086109 40 H 7.124537 6.425061 7.552157 2.746687 5.633318 41 H 3.369645 5.292617 4.217251 3.173362 4.523311 42 H 3.390712 8.011334 4.844337 6.933608 6.066156 43 H 2.136397 8.023601 4.122086 6.556056 4.578265 44 H 2.806403 5.154827 2.687205 3.640082 2.563397 45 H 4.105870 4.595586 3.791818 2.553590 3.018931 46 H 4.247077 7.414364 6.244946 2.649564 3.062950 47 H 4.429958 8.593883 6.834699 3.878476 2.514901 48 H 3.065930 7.890838 5.735827 3.746040 2.475887 36 37 38 39 40 36 H 0.000000 37 H 2.315760 0.000000 38 H 4.713739 2.457571 0.000000 39 H 6.300085 4.959531 4.305548 0.000000 40 H 4.761197 4.300583 4.958802 2.472896 0.000000 41 H 8.208136 8.800974 10.083414 7.324476 5.425775 42 H 11.096650 12.241713 13.914813 11.568789 9.488000 43 H 9.734491 11.165020 13.131711 11.540546 9.235365 44 H 6.041194 7.093759 9.042290 8.286999 6.100778 45 H 4.830890 5.507126 7.320830 6.656112 4.587809 46 H 5.806005 6.884769 8.466978 6.397220 4.058477 47 H 5.370196 6.973506 8.879096 7.565701 5.174963 48 H 6.701806 8.115842 9.932829 8.103432 5.716096 41 42 43 44 45 41 H 0.000000 42 H 4.291428 0.000000 43 H 4.954111 2.522928 0.000000 44 H 4.475130 5.985660 4.530395 0.000000 45 H 4.567613 7.199119 6.085004 1.772415 0.000000 46 H 3.492049 6.393075 6.056733 4.766605 4.405902 47 H 4.895843 6.875586 5.987701 4.912062 4.821296 48 H 3.557484 5.133469 4.544432 4.416465 4.736439 46 47 48 46 H 0.000000 47 H 1.775565 0.000000 48 H 1.774675 1.771152 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2295902 0.0725374 0.0656099 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3120.7672708544 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-53453.chk" B after Tr= -0.000620 -0.000892 0.001834 Rot= 1.000000 0.000052 0.000004 0.000018 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= 40362672. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 2927. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 2985 935. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 2927. Iteration 1 A^-1*A deviation from orthogonality is 2.75D-15 for 2807 2688. Error on total polarization charges = 0.00934 SCF Done: E(RAPF) = -1794.20711255 A.U. after 8 cycles NFock= 8 Conv=0.56D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000289 0.000065353 0.000047362 2 9 -0.000032817 0.000060995 -0.000044766 3 9 0.000032826 -0.000013531 -0.000018274 4 8 0.000059531 0.000031351 0.000078080 5 7 0.000069750 -0.000009148 0.000033876 6 7 0.000017052 -0.000012595 -0.000028248 7 7 0.000091583 -0.000000789 -0.000054563 8 7 -0.000091240 -0.000109847 0.000105817 9 7 0.000089836 -0.000014970 -0.000002168 10 6 -0.000034466 0.000059822 0.000041045 11 6 -0.000024635 0.000101841 0.000002749 12 6 -0.000039495 0.000104740 0.000058392 13 6 0.000056711 -0.000002832 -0.000109886 14 6 -0.000113700 -0.000101621 0.000059162 15 6 -0.000051655 -0.000031270 -0.000023125 16 6 -0.000153200 -0.000093021 0.000031024 17 6 -0.000043265 -0.000018359 -0.000013868 18 6 -0.000016093 0.000013587 -0.000066618 19 6 -0.000167525 0.000014592 0.000019455 20 6 -0.000016042 0.000007635 -0.000020806 21 6 -0.000020825 0.000002230 0.000060086 22 6 -0.000037421 0.000012366 0.000064801 23 6 0.000081718 -0.000006786 -0.000053842 24 6 0.000026548 -0.000007999 -0.000034457 25 6 0.000050553 -0.000024055 -0.000035322 26 6 -0.000041908 0.000110583 -0.000050576 27 6 -0.000006265 0.000003331 0.000001251 28 6 -0.000000383 0.000004751 -0.000011933 29 6 -0.000034646 0.000015251 0.000030353 30 6 -0.000017254 0.000023755 0.000000747 31 6 0.000038182 -0.000113542 -0.000070934 32 1 -0.000003268 -0.000007270 -0.000002820 33 1 0.000015392 0.000018561 0.000028866 34 1 0.000312473 -0.000011855 0.000006951 35 1 0.000008502 -0.000083099 0.000047487 36 1 -0.000015603 -0.000001450 -0.000006662 37 1 0.000012311 -0.000020300 0.000012111 38 1 -0.000015747 0.000003497 -0.000000565 39 1 0.000001160 -0.000000379 -0.000018294 40 1 0.000002564 -0.000010084 0.000020098 41 1 -0.000007888 -0.000001406 -0.000012546 42 1 0.000002675 0.000002288 -0.000008477 43 1 0.000006466 0.000001260 -0.000002292 44 1 0.000026253 -0.000003818 0.000012585 45 1 0.000000380 0.000052240 -0.000056522 46 1 -0.000021976 -0.000022468 -0.000024370 47 1 0.000009098 0.000020336 0.000000291 48 1 -0.000003961 -0.000007875 0.000009346 ------------------------------------------------------------------- Cartesian Forces: Max 0.000312473 RMS 0.000053921 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000643085 RMS 0.000101426 Search for a local minimum. Step number 9 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 DE= -3.81D-06 DEPred=-4.83D-06 R= 7.90D-01 TightC=F SS= 1.41D+00 RLast= 1.28D-02 DXNew= 1.1912D-01 3.8284D-02 Trust test= 7.90D-01 RLast= 1.28D-02 DXMaxT set to 7.08D-02 ITU= 1 -1 1 -1 1 -1 -1 1 0 Eigenvalues --- 0.00237 0.00310 0.00548 0.00719 0.00872 Eigenvalues --- 0.01029 0.01167 0.01246 0.01532 0.01586 Eigenvalues --- 0.01701 0.01790 0.01818 0.02043 0.02058 Eigenvalues --- 0.02068 0.02124 0.02134 0.02140 0.02165 Eigenvalues --- 0.02174 0.02174 0.02194 0.02204 0.02210 Eigenvalues --- 0.02212 0.02228 0.02233 0.02243 0.02251 Eigenvalues --- 0.02255 0.02261 0.02369 0.02448 0.02496 Eigenvalues --- 0.02749 0.02980 0.04141 0.04452 0.04970 Eigenvalues --- 0.05390 0.05485 0.05569 0.05610 0.05898 Eigenvalues --- 0.06840 0.07471 0.08344 0.09577 0.12712 Eigenvalues --- 0.15635 0.15668 0.15881 0.15998 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16002 Eigenvalues --- 0.16009 0.16014 0.16024 0.16219 0.16916 Eigenvalues --- 0.18536 0.18966 0.20307 0.21792 0.22026 Eigenvalues --- 0.22253 0.22685 0.22919 0.23485 0.23588 Eigenvalues --- 0.23860 0.24003 0.24581 0.24877 0.24984 Eigenvalues --- 0.24999 0.25001 0.25082 0.25431 0.25746 Eigenvalues --- 0.26290 0.27509 0.28799 0.29108 0.30086 Eigenvalues --- 0.30201 0.31409 0.33289 0.34415 0.34431 Eigenvalues --- 0.34500 0.34566 0.34592 0.34774 0.35327 Eigenvalues --- 0.35389 0.35414 0.35448 0.35485 0.35491 Eigenvalues --- 0.35646 0.35763 0.35817 0.35878 0.35978 Eigenvalues --- 0.37319 0.38857 0.41122 0.41633 0.42349 Eigenvalues --- 0.42847 0.43082 0.45292 0.45413 0.46451 Eigenvalues --- 0.46619 0.46740 0.46896 0.46924 0.47456 Eigenvalues --- 0.47645 0.47999 0.48290 0.49865 0.51893 Eigenvalues --- 0.52465 0.53442 0.54239 0.56208 0.59268 Eigenvalues --- 0.62925 0.64055 1.26139 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 9 8 7 6 5 4 3 2 1 RFO step: Lambda=-1.75971099D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.55485 0.19476 0.40659 -0.05866 3.00000 RFO-DIIS coefs: -1.01012 -0.71192 -0.48089 -0.89460 Iteration 1 RMS(Cart)= 0.00065933 RMS(Int)= 0.00000779 Iteration 2 RMS(Cart)= 0.00000038 RMS(Int)= 0.00000779 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28374 0.00004 0.00001 -0.00008 -0.00007 3.28368 R2 3.24096 -0.00006 -0.00001 -0.00002 -0.00003 3.24093 R3 2.56028 0.00002 -0.00000 0.00000 -0.00000 2.56028 R4 2.53995 0.00004 0.00007 -0.00008 -0.00001 2.53993 R5 2.65169 0.00031 0.00024 -0.00016 0.00008 2.65177 R6 1.84781 -0.00005 -0.00006 0.00017 0.00011 1.84792 R7 2.55190 -0.00000 0.00001 -0.00005 -0.00004 2.55187 R8 2.54348 0.00011 -0.00002 0.00005 0.00003 2.54351 R9 2.73160 0.00019 0.00003 0.00002 0.00005 2.73165 R10 2.49771 0.00002 0.00000 0.00001 0.00001 2.49771 R11 2.56655 -0.00000 -0.00003 0.00005 0.00002 2.56657 R12 2.49786 0.00005 0.00003 -0.00003 -0.00000 2.49785 R13 2.46571 0.00002 -0.00010 0.00016 0.00006 2.46577 R14 2.60526 -0.00001 -0.00009 0.00007 -0.00002 2.60524 R15 2.19781 0.00007 -0.00002 0.00004 0.00002 2.19783 R16 2.04442 -0.00001 -0.00000 -0.00000 -0.00000 2.04442 R17 2.04296 -0.00002 0.00002 -0.00004 -0.00002 2.04294 R18 2.93668 0.00026 -0.00008 0.00021 0.00013 2.93680 R19 2.06214 -0.00003 0.00003 -0.00007 -0.00004 2.06209 R20 2.06232 -0.00007 0.00008 -0.00011 -0.00003 2.06229 R21 2.95850 0.00064 -0.00022 0.00045 0.00023 2.95872 R22 2.88121 0.00020 0.00012 0.00001 0.00013 2.88134 R23 2.89963 0.00006 0.00005 -0.00003 0.00002 2.89965 R24 2.84286 0.00019 -0.00032 0.00035 0.00002 2.84289 R25 2.06656 -0.00007 0.00006 -0.00011 -0.00005 2.06651 R26 2.06437 -0.00001 -0.00000 0.00000 0.00000 2.06437 R27 2.06559 -0.00002 0.00005 -0.00008 -0.00003 2.06556 R28 2.06497 -0.00001 -0.00006 0.00006 0.00001 2.06497 R29 2.59227 0.00001 0.00008 -0.00006 0.00001 2.59228 R30 2.04195 0.00000 -0.00002 0.00002 0.00000 2.04196 R31 2.77692 0.00003 -0.00001 0.00002 0.00001 2.77692 R32 2.70099 -0.00004 0.00008 -0.00014 -0.00006 2.70093 R33 2.65127 0.00008 -0.00009 0.00015 0.00006 2.65133 R34 2.65010 0.00006 -0.00014 0.00020 0.00006 2.65017 R35 2.61770 -0.00001 0.00007 -0.00010 -0.00003 2.61767 R36 2.05056 -0.00001 0.00001 -0.00002 -0.00001 2.05055 R37 2.65064 0.00006 -0.00012 0.00019 0.00007 2.65070 R38 2.04971 0.00000 -0.00001 0.00002 0.00000 2.04971 R39 2.64886 0.00004 -0.00006 0.00010 0.00004 2.64889 R40 2.61961 -0.00002 0.00007 -0.00009 -0.00002 2.61959 R41 2.04991 0.00001 -0.00003 0.00004 0.00001 2.04993 R42 2.04889 -0.00002 0.00000 -0.00001 -0.00001 2.04888 R43 2.63778 0.00003 0.00001 0.00000 0.00001 2.63779 R44 2.63943 0.00006 0.00002 0.00001 0.00003 2.63946 R45 2.62047 0.00002 -0.00004 0.00006 0.00002 2.62050 R46 2.04613 -0.00001 -0.00003 0.00003 0.00000 2.04614 R47 2.61995 -0.00000 -0.00006 0.00007 0.00002 2.61996 R48 2.62944 -0.00003 0.00002 -0.00004 -0.00002 2.62942 R49 2.04874 0.00001 -0.00001 0.00003 0.00001 2.04876 R50 2.61845 -0.00000 0.00001 -0.00001 -0.00000 2.61845 R51 2.04933 -0.00000 0.00000 -0.00001 -0.00000 2.04933 A1 1.56420 0.00004 -0.00023 0.00022 -0.00000 1.56420 A2 1.85445 0.00053 0.00107 -0.00080 0.00027 1.85472 A3 1.91346 -0.00005 0.00001 0.00000 0.00000 1.91347 A4 2.11023 0.00000 0.00003 0.00002 0.00005 2.11027 A5 2.25900 0.00005 -0.00002 -0.00001 -0.00004 2.25896 A6 1.78731 0.00003 -0.00005 0.00004 -0.00000 1.78731 A7 1.78483 -0.00003 -0.00006 0.00003 -0.00002 1.78481 A8 1.96140 0.00001 -0.00016 0.00010 -0.00005 1.96135 A9 2.01062 0.00003 0.00007 -0.00005 0.00002 2.01064 A10 2.12140 -0.00002 -0.00001 -0.00001 -0.00002 2.12137 A11 2.15114 -0.00001 -0.00005 0.00006 0.00001 2.15115 A12 1.92854 0.00002 0.00004 -0.00002 0.00001 1.92855 A13 2.14599 0.00001 0.00010 -0.00014 -0.00005 2.14594 A14 2.20860 -0.00003 -0.00010 0.00016 0.00004 2.20865 A15 1.96843 0.00016 0.00015 -0.00011 0.00004 1.96847 A16 1.89936 -0.00007 -0.00019 0.00024 0.00006 1.89942 A17 1.85731 -0.00005 -0.00008 0.00013 0.00005 1.85736 A18 1.92856 -0.00002 0.00005 -0.00006 -0.00001 1.92855 A19 1.91226 -0.00004 -0.00004 0.00001 -0.00003 1.91223 A20 1.89541 0.00001 0.00011 -0.00022 -0.00011 1.89530 A21 1.91805 -0.00013 -0.00029 0.00026 -0.00004 1.91802 A22 1.92492 0.00028 -0.00005 0.00020 0.00014 1.92506 A23 1.87200 -0.00007 0.00035 -0.00026 0.00010 1.87210 A24 1.90696 0.00007 -0.00026 0.00031 0.00004 1.90700 A25 1.91494 0.00005 0.00022 -0.00035 -0.00012 1.91482 A26 1.92679 -0.00021 0.00006 -0.00018 -0.00012 1.92667 A27 1.94644 -0.00009 0.00040 -0.00040 -0.00002 1.94642 A28 1.92683 0.00059 -0.00040 0.00043 0.00003 1.92686 A29 1.88473 -0.00018 -0.00004 0.00009 0.00006 1.88479 A30 1.91107 -0.00029 -0.00027 0.00043 0.00013 1.91120 A31 1.90282 0.00010 0.00022 -0.00027 -0.00005 1.90277 A32 1.89082 -0.00014 0.00014 -0.00030 -0.00015 1.89066 A33 1.92371 0.00006 0.00013 -0.00010 0.00003 1.92374 A34 1.92677 -0.00003 -0.00003 0.00002 -0.00001 1.92676 A35 1.93084 0.00000 0.00002 -0.00003 -0.00002 1.93082 A36 1.89664 -0.00001 -0.00009 0.00009 0.00002 1.89665 A37 1.89567 -0.00002 -0.00001 0.00003 0.00001 1.89567 A38 1.88933 0.00000 -0.00000 -0.00001 -0.00002 1.88931 A39 1.98151 -0.00005 0.00031 -0.00024 0.00004 1.98154 A40 2.14299 -0.00024 0.00003 0.00016 0.00014 2.14313 A41 2.15839 0.00029 -0.00019 0.00008 -0.00016 2.15823 A42 1.92828 -0.00002 0.00014 -0.00014 -0.00000 1.92827 A43 2.10611 -0.00000 -0.00009 0.00005 -0.00004 2.10607 A44 2.24852 0.00003 -0.00004 0.00010 0.00005 2.24858 A45 1.98930 0.00002 -0.00002 0.00004 0.00002 1.98932 A46 2.08894 -0.00002 -0.00004 0.00002 -0.00002 2.08892 A47 2.20486 -0.00000 0.00006 -0.00007 -0.00000 2.20486 A48 2.11509 0.00002 0.00009 -0.00012 -0.00004 2.11505 A49 2.09376 -0.00003 -0.00002 0.00001 -0.00000 2.09376 A50 2.07433 0.00000 -0.00007 0.00011 0.00004 2.07437 A51 2.10894 -0.00001 0.00005 -0.00006 -0.00002 2.10892 A52 2.09823 0.00002 -0.00006 0.00011 0.00005 2.09828 A53 2.07585 -0.00002 0.00002 -0.00005 -0.00003 2.07583 A54 2.09067 -0.00002 0.00005 -0.00009 -0.00004 2.09062 A55 2.09962 -0.00001 0.00005 -0.00007 -0.00003 2.09959 A56 2.09286 0.00003 -0.00010 0.00017 0.00007 2.09293 A57 2.09418 -0.00004 0.00005 -0.00012 -0.00006 2.09412 A58 2.09603 0.00000 0.00007 -0.00008 -0.00002 2.09601 A59 2.09297 0.00004 -0.00012 0.00020 0.00008 2.09304 A60 2.09065 -0.00002 0.00008 -0.00013 -0.00005 2.09060 A61 2.09290 0.00003 -0.00010 0.00017 0.00007 2.09297 A62 2.09963 -0.00001 0.00002 -0.00004 -0.00002 2.09961 A63 2.10877 0.00001 0.00002 -0.00002 -0.00001 2.10877 A64 2.08293 0.00001 -0.00010 0.00016 0.00006 2.08298 A65 2.09146 -0.00001 0.00009 -0.00014 -0.00005 2.09141 A66 2.09987 -0.00009 0.00001 0.00001 0.00001 2.09988 A67 2.14108 0.00016 0.00006 -0.00000 0.00004 2.14112 A68 2.04214 -0.00008 -0.00002 -0.00001 -0.00004 2.04210 A69 2.09489 0.00004 0.00001 0.00001 0.00002 2.09491 A70 2.08648 -0.00001 0.00008 -0.00010 -0.00003 2.08644 A71 2.10182 -0.00003 -0.00007 0.00009 0.00001 2.10183 A72 2.07016 0.00000 -0.00003 0.00005 0.00001 2.07018 A73 2.07616 0.00001 -0.00003 0.00004 0.00001 2.07617 A74 2.13686 -0.00001 0.00006 -0.00009 -0.00003 2.13684 A75 2.06233 0.00000 -0.00007 0.00010 0.00003 2.06236 A76 2.10089 -0.00000 0.00006 -0.00008 -0.00002 2.10087 A77 2.11997 0.00000 0.00001 -0.00002 -0.00001 2.11996 A78 2.08254 0.00001 0.00005 -0.00008 -0.00003 2.08251 A79 2.11944 -0.00001 -0.00001 0.00000 -0.00001 2.11943 A80 2.08120 0.00000 -0.00003 0.00008 0.00005 2.08125 A81 2.08306 0.00008 0.00007 -0.00008 -0.00002 2.08304 A82 2.05252 -0.00012 -0.00004 0.00002 -0.00002 2.05249 A83 2.14761 0.00003 -0.00001 0.00006 0.00005 2.14765 A84 3.13957 0.00013 0.00072 0.00089 0.00160 3.14117 A85 3.14317 -0.00005 -0.00056 -0.00122 -0.00178 3.14139 D1 0.00188 -0.00003 -0.00084 -0.00024 -0.00109 0.00079 D2 3.11828 -0.00009 -0.00012 -0.00040 -0.00054 3.11774 D3 0.00629 0.00001 0.00044 0.00055 0.00098 0.00727 D4 -3.11218 0.00002 0.00027 0.00023 0.00050 -3.11168 D5 1.26763 0.00000 0.00011 -0.00015 -0.00005 1.26758 D6 -0.83582 -0.00018 0.00067 -0.00084 -0.00016 -0.83599 D7 -2.93479 -0.00004 0.00043 -0.00058 -0.00016 -2.93494 D8 0.00223 -0.00000 0.00016 -0.00003 0.00012 0.00235 D9 3.11303 0.00002 0.00001 0.00046 0.00050 3.11353 D10 -0.00358 0.00002 0.00019 0.00016 0.00035 -0.00323 D11 -3.13462 0.00002 0.00004 -0.00009 -0.00006 -3.13468 D12 -3.11096 0.00000 0.00029 -0.00039 -0.00007 -3.11103 D13 0.04118 -0.00000 0.00014 -0.00064 -0.00049 0.04070 D14 -1.57082 0.00002 0.00013 0.00033 0.00047 -1.57035 D15 2.56581 -0.00002 0.00012 0.00030 0.00042 2.56623 D16 0.52632 0.00003 0.00012 0.00037 0.00049 0.52681 D17 1.53322 0.00004 -0.00001 0.00093 0.00093 1.53415 D18 -0.61333 0.00001 -0.00002 0.00090 0.00088 -0.61246 D19 -2.65283 0.00006 -0.00002 0.00097 0.00095 -2.65188 D20 -0.00024 -0.00002 -0.00046 -0.00011 -0.00057 -0.00081 D21 3.13329 0.00001 0.00011 0.00004 0.00015 3.13344 D22 -0.00181 0.00004 0.00058 0.00020 0.00077 -0.00104 D23 -3.13519 0.00000 -0.00001 0.00005 0.00004 -3.13515 D24 0.00315 -0.00003 -0.00043 -0.00021 -0.00064 0.00251 D25 3.13372 -0.00003 -0.00026 0.00005 -0.00021 3.13351 D26 -0.00955 0.00003 0.00100 -0.00013 0.00088 -0.00868 D27 -3.12571 0.00011 0.00033 0.00002 0.00032 -3.12539 D28 0.01472 -0.00002 -0.00067 0.00058 -0.00010 0.01462 D29 -3.14008 -0.00004 -0.00066 0.00038 -0.00029 -3.14037 D30 0.91801 -0.00014 0.00024 -0.00032 -0.00009 0.91792 D31 3.03228 0.00017 -0.00021 0.00029 0.00008 3.03237 D32 -1.13627 -0.00001 -0.00016 0.00004 -0.00012 -1.13639 D33 3.04820 -0.00013 0.00013 -0.00012 0.00000 3.04820 D34 -1.12072 0.00018 -0.00031 0.00049 0.00018 -1.12054 D35 0.99392 -0.00000 -0.00027 0.00024 -0.00002 0.99389 D36 -1.14725 -0.00015 0.00027 -0.00042 -0.00016 -1.14741 D37 0.96702 0.00016 -0.00018 0.00019 0.00002 0.96703 D38 3.08165 -0.00002 -0.00013 -0.00005 -0.00018 3.08147 D39 -1.05440 0.00001 -0.00020 -0.00006 -0.00026 -1.05467 D40 1.07431 -0.00001 -0.00063 0.00052 -0.00009 1.07421 D41 3.13850 0.00005 -0.00068 0.00046 -0.00022 3.13827 D42 3.11869 -0.00006 0.00039 -0.00071 -0.00033 3.11836 D43 -1.03579 -0.00007 -0.00004 -0.00013 -0.00016 -1.03595 D44 1.02840 -0.00001 -0.00009 -0.00019 -0.00029 1.02811 D45 1.01127 -0.00003 0.00024 -0.00036 -0.00013 1.01114 D46 3.13998 -0.00005 -0.00018 0.00022 0.00004 3.14002 D47 -1.07901 0.00001 -0.00024 0.00016 -0.00009 -1.07910 D48 -0.01354 0.00012 -0.00061 0.00019 -0.00041 -0.01395 D49 -3.13987 0.00010 -0.00047 -0.00016 -0.00063 -3.14050 D50 2.06924 -0.00005 -0.00063 0.00016 -0.00047 2.06877 D51 -1.05710 -0.00007 -0.00049 -0.00019 -0.00068 -1.05779 D52 -2.11131 -0.00006 -0.00077 0.00020 -0.00057 -2.11188 D53 1.04554 -0.00008 -0.00064 -0.00014 -0.00079 1.04475 D54 1.00503 0.00024 -0.00049 0.00056 0.00007 1.00510 D55 3.10046 0.00024 -0.00052 0.00063 0.00010 3.10056 D56 -1.09181 0.00023 -0.00055 0.00061 0.00006 -1.09175 D57 -1.13276 -0.00025 -0.00003 -0.00002 -0.00004 -1.13280 D58 0.96268 -0.00025 -0.00006 0.00005 -0.00001 0.96266 D59 3.05359 -0.00026 -0.00009 0.00003 -0.00005 3.05353 D60 3.08458 0.00003 -0.00015 0.00025 0.00010 3.08468 D61 -1.10316 0.00003 -0.00018 0.00032 0.00013 -1.10303 D62 0.98775 0.00001 -0.00021 0.00030 0.00009 0.98784 D63 2.37650 -0.00006 -0.00044 0.00001 -0.00044 2.37606 D64 -0.79284 -0.00014 0.00034 -0.00017 0.00017 -0.79267 D65 -1.75725 0.00003 -0.00045 0.00008 -0.00036 -1.75761 D66 1.35660 -0.00005 0.00034 -0.00009 0.00025 1.35685 D67 0.31604 -0.00010 -0.00027 -0.00017 -0.00044 0.31560 D68 -2.85330 -0.00018 0.00052 -0.00035 0.00017 -2.85313 D69 -0.01301 0.00000 0.00003 -0.00075 -0.00072 -0.01373 D70 -3.14036 0.00003 0.00002 -0.00053 -0.00052 -3.14088 D71 3.10304 -0.00001 0.00020 -0.00039 -0.00019 3.10285 D72 -0.02431 0.00001 0.00019 -0.00018 0.00001 -0.02430 D73 2.86138 0.00002 0.00009 0.00017 0.00027 2.86165 D74 -0.28104 0.00001 0.00002 0.00027 0.00028 -0.28076 D75 -0.29519 -0.00000 0.00010 -0.00005 0.00006 -0.29513 D76 2.84557 -0.00002 0.00003 0.00004 0.00007 2.84564 D77 3.13016 -0.00001 -0.00009 0.00013 0.00004 3.13020 D78 -0.03108 -0.00000 -0.00010 0.00019 0.00009 -0.03099 D79 -0.01061 0.00000 -0.00001 0.00004 0.00002 -0.01058 D80 3.11134 0.00001 -0.00002 0.00010 0.00008 3.11141 D81 -3.13333 0.00001 0.00011 -0.00015 -0.00004 -3.13337 D82 -0.00011 0.00001 0.00018 -0.00024 -0.00007 -0.00018 D83 0.00745 -0.00000 0.00003 -0.00006 -0.00003 0.00742 D84 3.14067 -0.00001 0.00010 -0.00015 -0.00006 3.14061 D85 0.00643 -0.00000 -0.00002 -0.00000 -0.00002 0.00641 D86 3.13816 0.00000 -0.00001 0.00006 0.00004 3.13820 D87 -3.11576 -0.00001 -0.00001 -0.00006 -0.00007 -3.11584 D88 0.01597 -0.00000 -0.00001 -0.00000 -0.00002 0.01595 D89 3.13899 0.00001 0.00000 0.00007 0.00007 3.13907 D90 0.00103 0.00000 0.00003 -0.00002 0.00002 0.00105 D91 0.00722 0.00000 0.00001 0.00001 0.00002 0.00724 D92 -3.13074 -0.00000 0.00004 -0.00007 -0.00004 -3.13078 D93 3.14109 -0.00001 0.00002 -0.00009 -0.00008 3.14101 D94 0.00295 -0.00000 -0.00002 -0.00001 -0.00003 0.00291 D95 -0.00414 -0.00000 -0.00001 -0.00001 -0.00002 -0.00416 D96 3.14091 0.00000 -0.00005 0.00007 0.00002 3.14093 D97 -0.00017 0.00000 -0.00002 0.00005 0.00003 -0.00014 D98 -3.13335 0.00001 -0.00007 0.00014 0.00006 -3.13329 D99 3.13795 -0.00000 0.00001 -0.00003 -0.00002 3.13794 D100 0.00477 0.00000 -0.00004 0.00006 0.00002 0.00479 D101 -3.12736 -0.00001 0.00003 -0.00008 -0.00006 -3.12742 D102 0.01341 -0.00001 -0.00004 0.00002 -0.00001 0.01339 D103 -0.00018 0.00001 -0.00009 0.00025 0.00015 -0.00003 D104 3.14059 0.00001 -0.00017 0.00035 0.00019 3.14078 D105 -0.01259 0.00002 -0.00021 0.00030 0.00009 -0.01251 D106 3.12773 0.00000 0.00006 -0.00002 0.00003 3.12776 D107 -3.13940 0.00000 -0.00010 -0.00003 -0.00012 -3.13953 D108 0.00092 -0.00002 0.00018 -0.00036 -0.00018 0.00074 D109 3.14108 0.00000 0.00003 -0.00006 -0.00003 3.14105 D110 -0.00052 -0.00000 -0.00005 0.00003 -0.00003 -0.00055 D111 0.00031 -0.00000 0.00008 -0.00016 -0.00007 0.00024 D112 -3.14128 -0.00000 -0.00001 -0.00008 -0.00008 -3.14135 D113 -3.14109 -0.00001 0.00005 -0.00012 -0.00007 -3.14116 D114 0.00029 -0.00000 -0.00005 0.00005 0.00000 0.00030 D115 0.00050 -0.00000 0.00014 -0.00021 -0.00007 0.00043 D116 -3.14130 -0.00000 0.00004 -0.00004 0.00001 -3.14129 D117 0.00022 -0.00000 -0.00006 0.00010 0.00004 0.00026 D118 -3.14060 0.00000 -0.00004 0.00011 0.00006 -3.14053 D119 -3.14117 -0.00000 0.00002 -0.00007 -0.00003 -3.14120 D120 0.00121 -0.00000 0.00004 -0.00006 -0.00001 0.00119 D121 3.13940 -0.00001 0.00017 -0.00014 0.00003 3.13943 D122 -0.00095 0.00001 -0.00010 0.00018 0.00009 -0.00086 D123 -0.00296 -0.00001 0.00015 -0.00014 0.00001 -0.00295 D124 3.13988 0.00001 -0.00012 0.00018 0.00006 3.13995 Item Value Threshold Converged? Maximum Force 0.000643 0.000002 NO RMS Force 0.000101 0.000001 NO Maximum Displacement 0.003020 0.000006 NO RMS Displacement 0.000659 0.000004 NO Predicted change in Energy=-1.039751D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.975923 7.953401 6.685690 2 9 0 -2.000314 10.820212 2.796679 3 9 0 2.380883 9.362678 -0.047559 4 8 0 1.074537 8.416969 4.468065 5 7 0 1.117236 11.190157 5.103481 6 7 0 2.114586 10.911438 5.970176 7 7 0 2.714811 12.599840 4.588380 8 7 0 -0.492742 7.381983 6.485831 9 7 0 3.781905 4.249396 11.979927 10 6 0 3.045844 11.781910 5.620867 11 6 0 1.492947 12.193928 4.289285 12 6 0 -0.111037 10.428074 5.114883 13 6 0 -0.059870 9.189965 4.176981 14 6 0 -1.360555 8.340422 4.371608 15 6 0 -1.379092 7.118725 3.443390 16 6 0 -1.481853 7.887119 5.800943 17 6 0 -2.190109 7.258539 8.042519 18 6 0 -0.866939 7.027012 7.764346 19 6 0 2.994029 4.722185 11.266915 20 6 0 0.125089 6.441926 8.677002 21 6 0 -0.108945 6.375969 10.058795 22 6 0 0.825482 5.810725 10.910941 23 6 0 2.025544 5.303521 10.391189 24 6 0 2.274920 5.371591 9.013496 25 6 0 1.330824 5.936132 8.169929 26 6 0 0.063973 9.647403 2.727760 27 6 0 1.179721 9.289896 1.969004 28 6 0 1.294361 9.723210 0.656733 29 6 0 0.331060 10.512563 0.047515 30 6 0 -0.786721 10.876546 0.791935 31 6 0 -0.899094 10.443267 2.103268 32 1 0 3.996124 11.831257 6.135604 33 1 0 0.853084 12.594095 3.515225 34 1 0 0.893975 7.976337 5.322164 35 1 0 -2.218201 8.977762 4.139040 36 1 0 -2.740132 7.042785 8.947246 37 1 0 -1.021859 6.785882 10.478329 38 1 0 0.636987 5.767100 11.978208 39 1 0 3.203282 4.979878 8.611700 40 1 0 1.519584 5.982180 7.103258 41 1 0 1.952127 8.674309 2.412660 42 1 0 0.454643 10.832328 -0.981012 43 1 0 -1.572805 11.491662 0.367964 44 1 0 -0.935947 11.085414 4.835286 45 1 0 -0.261107 10.100258 6.144924 46 1 0 -0.498204 6.497162 3.619667 47 1 0 -2.273653 6.517005 3.623523 48 1 0 -1.381814 7.430895 2.396197 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.928978 0.000000 3 F 8.718834 5.423005 0.000000 4 O 4.641012 4.245447 4.794972 0.000000 5 N 5.452882 3.895807 5.609786 2.845373 0.000000 6 N 5.930871 5.197289 6.219542 3.091992 1.350389 7 N 7.640194 5.348801 5.664155 4.494595 2.191981 8 N 2.555905 5.263462 7.407162 2.756618 4.359485 9 N 9.349697 12.686280 13.144159 9.007029 10.127197 10 C 7.214777 5.862134 6.198863 4.066673 2.082640 11 C 6.610267 4.039535 5.254771 3.804267 1.345969 12 C 4.098661 3.016158 5.830569 2.422500 1.445529 13 C 4.040555 2.885872 4.881991 1.403258 2.498950 14 C 2.848539 3.006501 5.879830 2.438204 3.846566 15 C 3.709321 3.808563 5.599952 2.959002 5.056096 16 C 1.737647 4.230536 7.162609 2.931286 4.260490 17 C 1.715028 6.343530 9.527367 4.977610 5.918961 18 C 2.543523 6.352213 8.776648 4.070231 5.324371 19 C 8.189549 11.570406 12.244487 7.972468 9.129345 20 C 3.983234 7.633146 9.472980 4.745250 6.024956 21 C 4.699542 8.721634 10.828576 6.068161 7.016770 22 C 6.074083 9.945920 11.624300 6.954508 7.921489 23 C 6.765150 10.213618 11.205823 6.758800 7.964757 24 C 6.297284 9.306660 9.901653 5.601446 7.105220 25 C 4.982009 7.988901 8.964985 4.463635 6.087159 26 C 5.270278 2.375187 3.626504 2.358786 3.022169 27 C 6.426720 3.624850 2.348321 2.649221 3.666040 28 C 7.597097 4.078930 1.344076 4.034952 4.685816 29 C 7.845433 3.617715 2.352243 4.948286 5.161395 30 C 6.933522 2.344138 3.609745 4.798722 4.723646 31 C 5.613488 1.354841 4.068412 3.686919 3.691167 32 H 7.996862 6.937428 6.850867 4.793090 3.124785 33 H 6.800675 3.435819 5.046747 4.290143 2.136206 34 H 4.103150 4.779394 5.741669 0.977878 3.228979 35 H 2.847610 2.289984 6.231159 3.356319 4.117035 36 H 2.449378 7.255739 10.607224 6.041784 6.845035 37 H 4.423300 8.731606 11.358382 6.571043 7.270650 38 H 6.770803 10.806932 12.672349 7.975933 8.769382 39 H 7.122776 9.746865 9.740023 5.789202 7.431470 40 H 4.926425 7.371761 7.956367 3.615315 5.593211 41 H 6.562330 4.513775 2.590436 2.249684 3.777175 42 H 8.878927 4.505321 2.596460 5.992551 6.130916 43 H 7.375751 2.555831 4.509642 5.768274 5.454572 44 H 4.170732 2.314979 6.149093 3.361175 2.073273 45 H 3.503092 3.841083 6.772811 2.725668 2.042624 46 H 4.202407 4.649990 5.472556 2.622776 5.180304 47 H 3.454459 4.390441 6.575667 3.941255 5.960432 48 H 4.605861 3.468486 4.884835 3.361346 5.263715 6 7 8 9 10 6 N 0.000000 7 N 2.262815 0.000000 8 N 4.418270 6.412078 0.000000 9 N 9.125780 11.202837 7.633531 0.000000 10 C 1.321734 1.358168 5.712190 9.885251 0.000000 11 C 2.203772 1.321807 5.650008 11.291629 2.086710 12 C 2.432810 3.602664 3.362123 10.022968 3.472000 13 C 3.302617 4.415354 2.964282 10.002721 4.295165 14 C 4.608920 5.899003 2.478234 10.053253 5.728947 15 C 5.742395 6.936401 3.179838 10.379855 6.787249 16 C 4.702076 6.425888 1.304827 8.894943 5.975104 17 C 6.014040 8.032361 2.306419 7.760353 7.330791 18 C 5.215104 7.346571 1.378633 6.862800 6.520233 19 C 8.193639 10.331421 6.487747 1.163040 9.039927 20 C 5.591202 7.832202 2.463057 5.393404 6.810742 21 C 6.498567 8.754177 3.731680 4.832367 7.672816 22 C 7.217355 9.467651 4.877311 3.510116 8.280697 23 C 7.141570 9.347939 5.090539 2.592310 8.109656 24 C 6.322769 8.486621 4.253319 3.511415 7.293589 25 C 5.496077 7.690769 2.872641 4.834145 6.603948 26 C 4.039315 4.382435 4.423252 11.338610 4.670947 27 C 4.417324 4.491477 5.180636 11.506371 4.798818 28 C 5.506117 5.074497 6.530962 12.820500 5.652305 29 C 6.198224 5.537007 7.206323 13.911076 6.327996 30 C 5.935737 5.444581 6.687215 13.782692 6.231117 31 C 4.924879 4.887423 5.361291 12.562809 5.452339 32 H 2.100861 2.150903 6.329977 9.575313 1.081860 33 H 3.232570 2.148889 6.148321 12.241861 3.146676 34 H 3.244168 5.023013 1.905351 8.158188 4.382026 35 H 5.085785 6.136446 3.321317 10.947064 6.145667 36 H 6.884600 8.923955 3.350281 7.716031 8.185452 37 H 6.868839 9.080546 4.071283 5.636018 8.068547 38 H 8.046363 10.276831 5.835267 3.491981 9.077242 39 H 6.583792 8.630732 4.893876 3.494761 7.432194 40 H 5.092689 7.179596 2.527869 5.648233 6.177687 41 H 4.205599 4.552498 4.923232 10.698623 4.598477 42 H 7.147075 6.265029 8.279865 14.912800 7.155476 43 H 6.731886 6.117485 7.448779 14.695612 7.000653 44 H 3.259447 3.960111 4.078741 10.956056 4.117876 45 H 2.516439 4.186505 2.749343 9.199227 3.746800 46 H 5.642464 6.964521 2.999640 9.657418 6.670355 47 H 6.638860 7.925693 3.480322 10.566045 7.746332 48 H 6.091989 6.950252 4.185445 11.341685 6.995283 11 12 13 14 15 11 C 0.000000 12 C 2.524404 0.000000 13 C 3.383437 1.554089 0.000000 14 C 4.795702 2.544021 1.565689 0.000000 15 C 5.892523 3.918372 2.562915 1.534430 0.000000 16 C 5.448224 2.967536 2.521249 1.504391 2.481742 17 C 7.211778 4.789525 4.817750 3.915893 4.672182 18 C 6.658989 4.377016 4.266019 3.671426 4.352169 19 C 10.332837 8.946849 8.919335 8.921844 9.277669 20 C 7.362650 5.351058 5.275994 4.934352 5.487377 21 C 8.348770 6.392326 6.520485 6.145706 6.777060 22 C 9.221557 7.469355 7.586128 7.344453 7.895272 23 C 9.219252 7.659336 7.620353 7.544785 7.947227 24 C 8.335103 6.816157 6.589621 6.601345 6.886971 25 C 7.365168 5.620482 5.335269 5.239406 5.575154 26 C 3.311362 2.517624 1.524739 2.537659 2.998128 27 C 3.730311 3.585814 2.534114 3.623121 3.665422 28 C 4.397649 4.727269 3.809257 4.770847 4.657913 29 C 4.708458 5.087318 4.353686 5.126162 5.096540 30 C 4.377652 4.398358 3.851156 4.424395 4.637061 31 C 3.683116 3.113052 2.564244 3.127342 3.616477 32 H 3.131504 4.458650 5.221467 6.632617 7.638646 33 H 1.081077 2.860084 3.586015 4.871070 5.913327 34 H 4.383341 2.657824 1.922019 2.473665 3.071176 35 H 4.913137 2.737849 2.169070 1.093548 2.155006 36 H 8.133255 5.749725 5.877892 4.952127 5.670152 37 H 8.595085 6.546886 6.812638 6.310575 7.051863 38 H 10.057650 8.330033 8.547559 8.274813 8.873251 39 H 8.582018 7.272914 6.931070 7.078152 7.230785 40 H 6.819455 5.136004 4.620353 4.617187 4.805069 41 H 4.015008 3.825486 2.725227 3.863007 3.818281 42 H 5.541485 6.135418 5.437552 6.176980 6.060426 43 H 5.026805 5.079491 4.700574 5.099464 5.349612 44 H 2.725151 1.091214 2.189430 2.816073 4.227099 45 H 3.302053 1.091316 2.177597 2.729553 4.175849 46 H 6.071756 4.223463 2.784587 2.169487 1.092418 47 H 6.845288 4.711425 3.514522 2.172149 1.093048 48 H 5.876608 4.241369 2.830734 2.174843 1.092736 16 17 18 19 20 16 C 0.000000 17 C 2.433394 0.000000 18 C 2.229990 1.371774 0.000000 19 C 7.741265 6.610984 5.699763 0.000000 20 C 3.597577 2.535659 1.469485 4.230364 0.000000 21 C 4.722050 3.029116 2.502580 3.717930 1.403024 22 C 5.978904 4.406563 3.774216 2.452394 2.424758 23 C 6.328284 5.206734 4.270502 1.429270 2.801095 24 C 5.546326 4.943668 3.764582 2.452905 2.424999 25 C 4.162884 3.763239 2.486902 3.719038 1.402408 26 C 3.864276 6.247737 5.753282 10.283977 6.758128 27 C 4.871911 7.236695 6.549462 10.516980 7.363451 28 C 6.127111 8.530297 7.903092 11.852219 8.744068 29 C 6.578871 8.992500 8.551827 12.903287 9.543613 30 C 5.874524 8.223773 7.964914 12.723814 9.092388 31 C 4.532802 6.861772 6.612083 11.483014 7.763611 32 H 6.758436 7.925627 7.027301 8.824594 7.105526 33 H 5.729926 7.630568 7.211513 11.253414 8.063690 34 H 2.425231 4.174583 3.156943 7.095055 3.768360 35 H 2.119818 4.265403 4.332918 9.802239 5.702154 36 H 3.492190 1.080558 2.215480 6.606561 2.939992 37 H 4.827242 2.742515 2.729075 4.583456 2.163002 38 H 6.866045 5.070159 4.648205 2.674590 3.408137 39 H 6.188933 5.882596 4.634163 2.675885 3.408390 40 H 3.785953 4.033997 2.687789 4.593214 2.152360 41 H 4.887980 7.131468 6.269072 9.752060 6.896635 42 H 7.643244 10.059364 9.628515 13.920994 10.614211 43 H 6.520603 8.786308 8.668208 13.618698 9.870298 44 H 3.385203 5.148227 5.005475 9.864140 6.119359 45 H 2.550790 3.923938 3.526245 8.108907 4.465865 46 H 2.767221 4.796234 4.194648 8.592243 5.095898 47 H 2.691713 4.481560 4.402882 9.454697 5.594394 48 H 3.436633 5.706488 5.407888 10.255475 6.534319 21 22 23 24 25 21 C 0.000000 22 C 1.385210 0.000000 23 C 2.411778 1.402693 0.000000 24 C 2.790025 2.427757 1.401734 0.000000 25 C 2.415410 2.790026 2.411810 1.386229 0.000000 26 C 8.029711 9.069975 9.024700 7.917155 6.707880 27 C 8.694616 9.601477 9.356271 8.134952 7.051386 28 C 10.078297 10.985270 10.715779 9.472781 8.413763 29 C 10.841160 11.847605 11.704571 10.516511 9.376399 30 C 10.324208 11.430486 11.450464 10.357232 9.128334 31 C 8.969820 10.099986 10.181362 9.140433 7.879796 32 H 7.874210 8.312859 8.037694 7.278193 6.781947 33 H 9.077935 10.035511 10.089897 9.187882 8.137750 34 H 5.099284 5.994080 5.841182 4.724156 3.530303 35 H 6.801602 8.071727 8.402308 7.546717 6.172128 36 H 2.933143 4.252960 5.274625 5.286589 4.289707 37 H 1.085104 2.133249 3.389934 3.874882 3.403808 38 H 2.147390 1.084662 2.159079 3.410098 3.874658 39 H 3.874791 3.410388 2.158331 1.084774 2.148414 40 H 3.397408 3.874226 3.395153 2.142980 1.084222 41 H 8.245833 9.038264 8.661670 7.388043 6.405449 42 H 11.918646 12.914045 12.742151 11.533571 10.415381 43 H 11.055561 12.213894 12.316909 11.269672 10.008279 44 H 7.081515 8.236417 8.548028 7.772701 6.540123 45 H 5.404800 6.503513 6.802075 6.084441 4.896410 46 H 6.452022 7.442178 7.324452 6.168511 4.936090 47 H 6.791066 7.950467 8.109065 7.145160 5.830907 48 H 7.838908 8.944159 8.947386 7.835885 6.552001 26 27 28 29 30 26 C 0.000000 27 C 1.395856 0.000000 28 C 2.410135 1.386708 0.000000 29 C 2.829055 2.430485 1.386425 0.000000 30 C 2.445790 2.787444 2.383142 1.391431 0.000000 31 C 1.396742 2.381126 2.724370 2.396706 1.385623 32 H 5.643087 5.634820 6.462306 7.227480 7.234768 33 H 3.150522 3.662680 4.075252 4.078026 3.613204 34 H 3.195668 3.612585 4.997811 5.879731 5.635506 35 H 2.765583 4.043805 5.002025 5.059143 4.105804 36 H 7.302674 8.313280 9.601793 10.033783 9.220772 37 H 8.332986 9.139238 10.509830 11.158872 10.517369 38 H 10.047681 10.624915 12.010776 12.843459 12.380068 39 H 8.140135 8.172911 9.456462 10.592711 10.575422 40 H 5.890471 6.116948 7.456790 8.468794 8.313041 41 H 2.147400 1.082770 2.148518 3.406016 3.870128 42 H 3.913012 3.406968 2.148832 1.084154 2.164782 43 H 3.413059 3.871369 3.381043 2.164723 1.084457 44 H 2.740325 3.989424 4.928506 4.985600 4.051491 45 H 3.462335 4.491212 5.716807 6.139955 5.434463 46 H 3.321981 3.652326 4.732827 5.437959 5.220950 47 H 4.008276 4.727806 5.640241 5.961279 5.406890 48 H 2.667048 3.193719 3.929677 4.236381 3.847116 31 32 33 34 35 31 C 0.000000 32 H 6.492257 0.000000 33 H 3.112846 4.162572 0.000000 34 H 4.434200 5.014521 4.958869 0.000000 35 H 2.834099 7.123660 4.785374 3.476819 0.000000 36 H 7.860836 8.729945 8.557751 5.217228 5.209164 37 H 9.139649 8.336380 9.259351 5.627934 6.813381 38 H 11.033609 9.066081 10.875507 7.017813 8.939407 39 H 9.435984 7.328100 9.459059 5.013254 8.085805 40 H 7.123988 6.425053 7.552193 2.745969 5.633040 41 H 3.369629 5.291933 4.217614 3.173652 4.523728 42 H 3.390687 8.011627 4.845485 6.933955 6.066173 43 H 2.136422 8.024585 4.123778 6.556418 4.577909 44 H 2.806712 5.154845 2.686877 3.640332 2.563421 45 H 4.106053 4.595700 3.791564 2.553857 3.018905 46 H 4.246401 7.414951 6.245757 2.650400 3.062926 47 H 4.429009 8.594296 6.835147 3.879291 2.514788 48 H 3.064835 7.891044 5.736343 3.746733 2.475853 36 37 38 39 40 36 H 0.000000 37 H 2.315745 0.000000 38 H 4.713707 2.457504 0.000000 39 H 6.300186 4.959614 4.305690 0.000000 40 H 4.761340 4.300695 4.958869 2.472821 0.000000 41 H 8.208531 8.801464 10.083708 7.324091 5.425528 42 H 11.096736 12.242152 13.915142 11.568333 9.487542 43 H 9.734436 11.165456 13.132082 11.540084 9.234796 44 H 6.042032 7.094878 9.043226 8.286863 6.100519 45 H 4.831844 5.508378 7.321887 6.656220 4.587791 46 H 5.805777 6.884681 8.466810 6.397151 4.058582 47 H 5.369923 6.973353 8.878905 7.565810 5.175253 48 H 6.701635 8.115817 9.932710 8.103276 5.716058 41 42 43 44 45 41 H 0.000000 42 H 4.291447 0.000000 43 H 4.954131 2.522895 0.000000 44 H 4.474764 5.985575 4.530739 0.000000 45 H 4.567442 7.199111 6.085214 1.772313 0.000000 46 H 3.492987 6.392795 6.055855 4.766697 4.406296 47 H 4.896669 6.875126 5.986407 4.912045 4.821567 48 H 3.558303 5.133017 4.543131 4.416273 4.736501 46 47 48 46 H 0.000000 47 H 1.775564 0.000000 48 H 1.774684 1.771130 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2295543 0.0725386 0.0656092 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3120.7131935379 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-53453.chk" B after Tr= -0.000828 0.000003 0.000180 Rot= 1.000000 0.000005 -0.000014 0.000019 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40406700. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1878. Iteration 1 A*A^-1 deviation from orthogonality is 1.97D-15 for 2740 2596. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1878. Iteration 1 A^-1*A deviation from orthogonality is 2.50D-15 for 2413 2236. Error on total polarization charges = 0.00934 SCF Done: E(RAPF) = -1794.20711341 A.U. after 7 cycles NFock= 7 Conv=0.66D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000029342 -0.000019194 0.000005734 2 9 -0.000030651 0.000073471 -0.000040319 3 9 0.000035229 -0.000014557 -0.000020182 4 8 0.000030169 0.000022427 0.000076374 5 7 0.000035287 0.000008075 0.000024123 6 7 0.000003502 0.000030589 0.000014626 7 7 0.000047751 0.000058808 0.000021916 8 7 -0.000137113 -0.000156674 0.000094814 9 7 0.000008554 -0.000054184 0.000027187 10 6 0.000009382 -0.000015054 -0.000030284 11 6 -0.000004793 0.000040994 -0.000034481 12 6 -0.000027945 0.000062337 0.000048320 13 6 0.000035762 0.000007405 -0.000098059 14 6 -0.000078975 -0.000077587 0.000084070 15 6 -0.000040658 -0.000023257 -0.000008295 16 6 -0.000058565 -0.000026577 0.000033271 17 6 -0.000025300 0.000042661 0.000016929 18 6 -0.000017468 -0.000017070 -0.000066518 19 6 0.000000065 0.000087039 -0.000045282 20 6 -0.000012919 -0.000000776 -0.000012057 21 6 -0.000011830 0.000006214 0.000029857 22 6 -0.000017769 -0.000002968 0.000030217 23 6 -0.000004645 -0.000034881 0.000002403 24 6 0.000022482 -0.000016638 -0.000013340 25 6 0.000025974 -0.000009209 -0.000018923 26 6 -0.000033578 0.000079763 -0.000046616 27 6 -0.000004095 0.000005188 0.000004098 28 6 -0.000013408 0.000010112 0.000002171 29 6 -0.000020916 0.000007216 0.000016032 30 6 -0.000010505 0.000016752 0.000005340 31 6 0.000040894 -0.000103414 -0.000046405 32 1 -0.000002780 -0.000003209 -0.000001441 33 1 0.000013286 0.000021455 0.000020436 34 1 0.000277164 0.000031613 -0.000053394 35 1 0.000008523 -0.000068818 0.000031861 36 1 -0.000008306 0.000009056 -0.000001812 37 1 0.000007867 -0.000013103 0.000006544 38 1 -0.000008505 -0.000000821 -0.000002014 39 1 -0.000001847 -0.000001997 -0.000008919 40 1 -0.000003284 -0.000005437 0.000018757 41 1 -0.000004559 0.000000270 -0.000012862 42 1 0.000003176 0.000001940 -0.000005149 43 1 0.000004341 0.000001007 0.000001325 44 1 0.000020066 0.000014180 -0.000001999 45 1 0.000003845 0.000044538 -0.000041559 46 1 -0.000021829 -0.000021353 -0.000023486 47 1 0.000001216 0.000012386 0.000003906 48 1 -0.000002950 -0.000008716 0.000013086 ------------------------------------------------------------------- Cartesian Forces: Max 0.000277164 RMS 0.000043833 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000587456 RMS 0.000094410 Search for a local minimum. Step number 10 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-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= -8.52D-07 DEPred=-1.04D-06 R= 8.20D-01 TightC=F SS= 1.41D+00 RLast= 4.44D-03 DXNew= 1.1912D-01 1.3313D-02 Trust test= 8.20D-01 RLast= 4.44D-03 DXMaxT set to 7.08D-02 ITU= 1 1 -1 1 -1 1 -1 -1 1 0 Eigenvalues --- 0.00238 0.00310 0.00525 0.00719 0.00886 Eigenvalues --- 0.00984 0.01167 0.01237 0.01538 0.01588 Eigenvalues --- 0.01707 0.01791 0.01931 0.02057 0.02067 Eigenvalues --- 0.02109 0.02133 0.02138 0.02162 0.02173 Eigenvalues --- 0.02174 0.02188 0.02203 0.02206 0.02210 Eigenvalues --- 0.02227 0.02232 0.02240 0.02247 0.02256 Eigenvalues --- 0.02260 0.02345 0.02411 0.02475 0.02499 Eigenvalues --- 0.02964 0.04132 0.04431 0.04976 0.05171 Eigenvalues --- 0.05382 0.05558 0.05604 0.05880 0.05967 Eigenvalues --- 0.06888 0.07494 0.08396 0.09583 0.12717 Eigenvalues --- 0.15387 0.15670 0.15843 0.15998 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16003 Eigenvalues --- 0.16007 0.16015 0.16042 0.16223 0.16777 Eigenvalues --- 0.18615 0.18960 0.20617 0.21817 0.22026 Eigenvalues --- 0.22246 0.22726 0.22885 0.23430 0.23592 Eigenvalues --- 0.23774 0.23929 0.24572 0.24917 0.24985 Eigenvalues --- 0.25000 0.25009 0.25129 0.25512 0.25788 Eigenvalues --- 0.25815 0.27252 0.28915 0.29119 0.29811 Eigenvalues --- 0.30183 0.31643 0.33289 0.34319 0.34429 Eigenvalues --- 0.34508 0.34565 0.34591 0.34778 0.35324 Eigenvalues --- 0.35403 0.35414 0.35448 0.35483 0.35491 Eigenvalues --- 0.35649 0.35763 0.35821 0.35885 0.35987 Eigenvalues --- 0.37809 0.38811 0.40999 0.41623 0.42344 Eigenvalues --- 0.42825 0.43075 0.45004 0.45395 0.46154 Eigenvalues --- 0.46602 0.46643 0.46866 0.46933 0.47457 Eigenvalues --- 0.47631 0.47993 0.48201 0.49849 0.52028 Eigenvalues --- 0.52253 0.53379 0.54127 0.56091 0.59201 Eigenvalues --- 0.63019 0.63797 1.25973 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 10 9 8 7 6 5 4 3 2 1 RFO step: Lambda=-1.62326222D-05. DidBck=F Rises=F RFO-DIIS coefs: 0.87579 0.00275 0.05551 0.12717 -0.03609 RFO-DIIS coefs: 3.00000 -0.96848 -0.70095 -0.49381 -0.86189 Iteration 1 RMS(Cart)= 0.00064778 RMS(Int)= 0.00000758 Iteration 2 RMS(Cart)= 0.00000029 RMS(Int)= 0.00000758 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28368 0.00005 0.00004 -0.00012 -0.00007 3.28360 R2 3.24093 -0.00005 0.00002 -0.00006 -0.00004 3.24089 R3 2.56028 0.00002 0.00003 -0.00002 0.00001 2.56029 R4 2.53993 0.00004 -0.00004 0.00000 -0.00004 2.53990 R5 2.65177 0.00022 -0.00000 0.00006 0.00006 2.65184 R6 1.84792 -0.00011 -0.00008 0.00017 0.00008 1.84800 R7 2.55187 0.00001 0.00001 -0.00006 -0.00005 2.55181 R8 2.54351 0.00010 0.00003 0.00003 0.00006 2.54357 R9 2.73165 0.00016 -0.00006 0.00010 0.00004 2.73169 R10 2.49771 0.00002 -0.00000 0.00001 0.00001 2.49772 R11 2.56657 -0.00001 -0.00002 0.00005 0.00003 2.56659 R12 2.49785 0.00005 -0.00003 0.00001 -0.00003 2.49783 R13 2.46577 0.00001 -0.00006 0.00013 0.00007 2.46584 R14 2.60524 0.00000 -0.00004 -0.00000 -0.00004 2.60520 R15 2.19783 0.00004 -0.00002 0.00004 0.00002 2.19785 R16 2.04442 -0.00000 -0.00000 -0.00001 -0.00001 2.04441 R17 2.04294 -0.00001 0.00001 -0.00003 -0.00002 2.04292 R18 2.93680 0.00021 -0.00004 0.00020 0.00016 2.93696 R19 2.06209 -0.00001 0.00003 -0.00007 -0.00005 2.06205 R20 2.06229 -0.00005 0.00004 -0.00007 -0.00002 2.06226 R21 2.95872 0.00057 -0.00010 0.00036 0.00026 2.95899 R22 2.88134 0.00016 0.00003 0.00015 0.00018 2.88152 R23 2.89965 0.00004 0.00001 0.00001 0.00002 2.89967 R24 2.84289 0.00018 -0.00011 0.00009 -0.00002 2.84287 R25 2.06651 -0.00005 0.00004 -0.00010 -0.00006 2.06645 R26 2.06437 -0.00001 -0.00000 0.00001 0.00001 2.06438 R27 2.06556 -0.00001 0.00002 -0.00005 -0.00003 2.06553 R28 2.06497 -0.00002 -0.00002 0.00001 -0.00001 2.06497 R29 2.59228 0.00001 0.00003 0.00001 0.00003 2.59230 R30 2.04196 0.00000 -0.00001 0.00001 0.00000 2.04196 R31 2.77692 0.00003 -0.00001 0.00002 0.00002 2.77694 R32 2.70093 -0.00002 0.00005 -0.00011 -0.00006 2.70087 R33 2.65133 0.00004 -0.00005 0.00011 0.00006 2.65139 R34 2.65017 0.00003 -0.00007 0.00013 0.00006 2.65023 R35 2.61767 0.00001 0.00002 -0.00004 -0.00002 2.61765 R36 2.05055 -0.00001 0.00001 -0.00003 -0.00002 2.05053 R37 2.65070 0.00003 -0.00006 0.00013 0.00007 2.65077 R38 2.04971 -0.00000 -0.00000 0.00000 0.00000 2.04972 R39 2.64889 0.00001 -0.00004 0.00007 0.00003 2.64892 R40 2.61959 -0.00000 0.00002 -0.00003 -0.00001 2.61958 R41 2.04993 0.00000 -0.00001 0.00002 0.00001 2.04993 R42 2.04888 -0.00002 0.00000 -0.00001 -0.00001 2.04887 R43 2.63779 0.00003 -0.00001 0.00002 0.00002 2.63780 R44 2.63946 0.00005 -0.00000 0.00003 0.00003 2.63949 R45 2.62050 0.00001 -0.00001 0.00003 0.00003 2.62053 R46 2.04614 -0.00001 -0.00001 0.00002 0.00000 2.04614 R47 2.61996 -0.00001 -0.00001 0.00003 0.00002 2.61998 R48 2.62942 -0.00002 0.00001 -0.00003 -0.00002 2.62940 R49 2.04876 0.00001 -0.00001 0.00002 0.00001 2.04877 R50 2.61845 -0.00000 -0.00000 -0.00000 -0.00001 2.61844 R51 2.04933 -0.00000 0.00000 -0.00001 -0.00001 2.04932 A1 1.56420 0.00005 -0.00008 0.00006 -0.00002 1.56418 A2 1.85472 0.00044 0.00037 0.00003 0.00040 1.85511 A3 1.91347 -0.00005 -0.00002 0.00003 0.00000 1.91347 A4 2.11027 0.00000 -0.00002 0.00007 0.00005 2.11032 A5 2.25896 0.00005 0.00006 -0.00008 -0.00003 2.25893 A6 1.78731 0.00003 0.00001 -0.00002 -0.00001 1.78730 A7 1.78481 -0.00002 0.00002 -0.00005 -0.00003 1.78478 A8 1.96135 0.00003 -0.00004 -0.00006 -0.00009 1.96125 A9 2.01064 0.00002 -0.00001 0.00003 0.00002 2.01066 A10 2.12137 -0.00001 0.00002 -0.00005 -0.00003 2.12134 A11 2.15115 -0.00001 -0.00001 0.00002 0.00001 2.15116 A12 1.92855 0.00002 0.00001 0.00000 0.00001 1.92855 A13 2.14594 0.00001 0.00005 -0.00010 -0.00007 2.14587 A14 2.20865 -0.00003 -0.00002 0.00010 0.00007 2.20871 A15 1.96847 0.00015 0.00003 0.00004 0.00006 1.96853 A16 1.89942 -0.00008 -0.00002 0.00005 0.00003 1.89945 A17 1.85736 -0.00004 -0.00005 0.00015 0.00010 1.85746 A18 1.92855 -0.00002 -0.00003 -0.00003 -0.00006 1.92849 A19 1.91223 -0.00003 0.00002 -0.00002 -0.00001 1.91222 A20 1.89530 0.00001 0.00006 -0.00019 -0.00013 1.89517 A21 1.91802 -0.00010 -0.00004 0.00003 -0.00002 1.91800 A22 1.92506 0.00025 -0.00004 0.00011 0.00005 1.92511 A23 1.87210 -0.00009 0.00008 0.00003 0.00012 1.87222 A24 1.90700 0.00005 -0.00007 0.00010 0.00003 1.90703 A25 1.91482 0.00004 0.00007 -0.00023 -0.00016 1.91466 A26 1.92667 -0.00016 0.00002 -0.00004 -0.00002 1.92665 A27 1.94642 -0.00007 0.00011 -0.00009 0.00000 1.94642 A28 1.92686 0.00059 -0.00012 0.00009 -0.00004 1.92681 A29 1.88479 -0.00019 -0.00003 0.00013 0.00010 1.88489 A30 1.91120 -0.00031 -0.00009 0.00022 0.00011 1.91130 A31 1.90277 0.00010 0.00010 -0.00012 -0.00002 1.90275 A32 1.89066 -0.00012 0.00008 -0.00024 -0.00016 1.89051 A33 1.92374 0.00006 -0.00000 0.00006 0.00005 1.92379 A34 1.92676 -0.00003 0.00002 -0.00004 -0.00001 1.92675 A35 1.93082 0.00000 0.00002 -0.00005 -0.00005 1.93077 A36 1.89665 -0.00001 -0.00002 0.00003 0.00002 1.89667 A37 1.89567 -0.00002 -0.00001 0.00004 0.00001 1.89568 A38 1.88931 0.00000 0.00002 -0.00004 -0.00002 1.88929 A39 1.98154 -0.00007 0.00011 -0.00001 0.00007 1.98161 A40 2.14313 -0.00026 0.00000 0.00016 0.00011 2.14324 A41 2.15823 0.00033 0.00002 -0.00015 -0.00019 2.15805 A42 1.92827 -0.00002 0.00004 -0.00003 0.00000 1.92828 A43 2.10607 0.00000 -0.00000 -0.00007 -0.00007 2.10600 A44 2.24858 0.00002 -0.00004 0.00010 0.00006 2.24864 A45 1.98932 0.00001 0.00001 0.00004 0.00004 1.98935 A46 2.08892 -0.00001 -0.00002 -0.00001 -0.00003 2.08889 A47 2.20486 -0.00001 0.00002 -0.00003 -0.00001 2.20485 A48 2.11505 0.00003 0.00005 -0.00008 -0.00003 2.11503 A49 2.09376 -0.00002 -0.00001 0.00001 0.00000 2.09376 A50 2.07437 -0.00001 -0.00003 0.00006 0.00003 2.07440 A51 2.10892 -0.00000 0.00002 -0.00004 -0.00002 2.10890 A52 2.09828 0.00001 -0.00004 0.00008 0.00004 2.09831 A53 2.07583 -0.00001 0.00002 -0.00004 -0.00002 2.07581 A54 2.09062 -0.00001 0.00004 -0.00008 -0.00004 2.09059 A55 2.09959 -0.00000 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0.00001 -0.00006 0.00014 0.00008 3.11149 D81 -3.13337 0.00001 0.00008 -0.00009 -0.00002 -3.13339 D82 -0.00018 0.00001 0.00012 -0.00017 -0.00006 -0.00024 D83 0.00742 -0.00000 0.00003 -0.00005 -0.00002 0.00740 D84 3.14061 -0.00001 0.00007 -0.00013 -0.00006 3.14055 D85 0.00641 0.00000 -0.00000 0.00005 0.00004 0.00645 D86 3.13820 0.00000 -0.00001 0.00005 0.00004 3.13823 D87 -3.11584 -0.00001 0.00003 -0.00006 -0.00003 -3.11587 D88 0.01595 -0.00000 0.00002 -0.00006 -0.00004 0.01592 D89 3.13907 0.00000 0.00001 -0.00010 -0.00009 3.13898 D90 0.00105 -0.00000 0.00002 -0.00010 -0.00008 0.00097 D91 0.00724 -0.00000 0.00003 -0.00011 -0.00008 0.00716 D92 -3.13078 -0.00000 0.00004 -0.00011 -0.00007 -3.13085 D93 3.14101 -0.00000 -0.00001 0.00008 0.00007 3.14108 D94 0.00291 0.00000 -0.00004 0.00009 0.00006 0.00297 D95 -0.00416 0.00000 -0.00002 0.00008 0.00006 -0.00410 D96 3.14093 0.00000 -0.00005 0.00009 0.00005 3.14098 D97 -0.00014 -0.00000 -0.00001 -0.00001 -0.00002 -0.00016 D98 -3.13329 0.00000 -0.00004 0.00007 0.00003 -3.13326 D99 3.13794 -0.00000 0.00001 -0.00002 -0.00000 3.13794 D100 0.00479 0.00000 -0.00002 0.00006 0.00005 0.00484 D101 -3.12742 -0.00001 0.00003 -0.00004 -0.00001 -3.12744 D102 0.01339 -0.00000 -0.00007 0.00014 0.00008 0.01347 D103 -0.00003 0.00000 -0.00005 0.00010 0.00005 0.00001 D104 3.14078 0.00001 -0.00015 0.00028 0.00014 3.14092 D105 -0.01251 0.00003 -0.00013 0.00028 0.00015 -0.01236 D106 3.12776 0.00000 0.00001 -0.00003 -0.00003 3.12773 D107 -3.13953 0.00002 -0.00007 0.00014 0.00009 -3.13944 D108 0.00074 -0.00001 0.00007 -0.00017 -0.00009 0.00065 D109 3.14105 0.00000 0.00002 -0.00000 0.00002 3.14107 D110 -0.00055 0.00000 -0.00000 0.00001 0.00000 -0.00054 D111 0.00024 -0.00000 0.00010 -0.00018 -0.00007 0.00017 D112 -3.14135 -0.00000 0.00008 -0.00017 -0.00009 -3.14144 D113 -3.14116 -0.00000 0.00001 -0.00004 -0.00003 -3.14119 D114 0.00030 -0.00000 -0.00003 -0.00001 -0.00003 0.00027 D115 0.00043 -0.00000 0.00004 -0.00005 -0.00001 0.00042 D116 -3.14129 -0.00000 -0.00000 -0.00001 -0.00001 -3.14130 D117 0.00026 -0.00000 -0.00002 -0.00001 -0.00003 0.00023 D118 -3.14053 -0.00000 0.00000 -0.00003 -0.00003 -3.14056 D119 -3.14120 -0.00000 0.00001 -0.00005 -0.00003 -3.14123 D120 0.00119 -0.00000 0.00003 -0.00007 -0.00003 0.00116 D121 3.13943 -0.00002 0.00009 -0.00018 -0.00009 3.13934 D122 -0.00086 0.00001 -0.00004 0.00012 0.00008 -0.00078 D123 -0.00295 -0.00001 0.00007 -0.00016 -0.00009 -0.00304 D124 3.13995 0.00001 -0.00006 0.00014 0.00008 3.14003 Item Value Threshold Converged? Maximum Force 0.000587 0.000002 NO RMS Force 0.000094 0.000001 NO Maximum Displacement 0.004218 0.000006 NO RMS Displacement 0.000648 0.000004 NO Predicted change in Energy=-8.043127D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.975718 7.954116 6.686066 2 9 0 -2.000113 10.820228 2.796498 3 9 0 2.380938 9.362266 -0.047729 4 8 0 1.074839 8.416997 4.468298 5 7 0 1.117217 11.190532 5.103134 6 7 0 2.114958 10.911723 5.969306 7 7 0 2.713873 12.601473 4.588536 8 7 0 -0.492644 7.382074 6.485983 9 7 0 3.780712 4.247164 11.979802 10 6 0 3.045674 11.782893 5.620279 11 6 0 1.492111 12.195184 4.289593 12 6 0 -0.110932 10.428213 5.114716 13 6 0 -0.059656 9.189848 4.177016 14 6 0 -1.360425 8.340196 4.371718 15 6 0 -1.378841 7.118334 3.443696 16 6 0 -1.481813 7.887280 5.801157 17 6 0 -2.189893 7.259308 8.042888 18 6 0 -0.866840 7.027263 7.764521 19 6 0 2.993845 4.721587 11.266742 20 6 0 0.125121 6.441906 8.677090 21 6 0 -0.108902 6.375905 10.058917 22 6 0 0.825438 5.810422 10.910983 23 6 0 2.025420 5.303065 10.391097 24 6 0 2.274789 5.371128 9.013386 25 6 0 1.330759 5.935900 8.169911 26 6 0 0.064118 9.647266 2.727680 27 6 0 1.179828 9.289679 1.968889 28 6 0 1.294479 9.722893 0.656571 29 6 0 0.331165 10.512248 0.047354 30 6 0 -0.786588 10.876322 0.791748 31 6 0 -0.898947 10.443085 2.103092 32 1 0 3.996113 11.832282 6.134710 33 1 0 0.851719 12.595559 3.516092 34 1 0 0.894762 7.976586 5.322664 35 1 0 -2.218137 8.977363 4.139066 36 1 0 -2.739929 7.043761 8.947658 37 1 0 -1.021738 6.785897 10.478521 38 1 0 0.636940 5.766736 11.978247 39 1 0 3.203052 4.979262 8.611498 40 1 0 1.519491 5.981919 7.103239 41 1 0 1.952168 8.674020 2.412568 42 1 0 0.454752 10.831943 -0.981203 43 1 0 -1.572625 11.491462 0.367733 44 1 0 -0.935974 11.085305 4.835020 45 1 0 -0.261051 10.100594 6.144799 46 1 0 -0.497920 6.496835 3.620052 47 1 0 -2.273370 6.516613 3.623884 48 1 0 -1.381584 7.430377 2.396468 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.929010 0.000000 3 F 8.718981 5.422996 0.000000 4 O 4.641095 4.245676 4.795199 0.000000 5 N 5.452721 3.895567 5.609896 2.845577 0.000000 6 N 5.930949 5.197008 6.219026 3.091688 1.350362 7 N 7.639960 5.348448 5.665533 4.495635 2.192003 8 N 2.555958 5.263617 7.407295 2.756650 4.359847 9 N 9.349571 12.686851 13.144776 9.007327 10.128826 10 C 7.214748 5.861777 6.199003 4.067002 2.082613 11 C 6.609934 4.039241 5.256216 3.805358 1.346001 12 C 4.098450 3.016093 5.830652 2.422581 1.445549 13 C 4.040517 2.886059 4.882080 1.403291 2.499091 14 C 2.848584 3.006839 5.879961 2.438388 3.846829 15 C 3.709650 3.809050 5.600109 2.959202 5.056365 16 C 1.737608 4.230697 7.162813 2.931481 4.260711 17 C 1.715006 6.343562 9.527487 4.977591 5.918923 18 C 2.543519 6.352334 8.776762 4.070204 5.324685 19 C 8.189476 11.570569 12.244542 7.972294 9.130118 20 C 3.983234 7.633327 9.473103 4.745195 6.025517 21 C 4.699522 8.721893 10.828756 6.068140 7.017392 22 C 6.074054 9.946193 11.624480 6.954468 7.922236 23 C 6.765110 10.213811 11.205918 6.758678 7.965529 24 C 6.297306 9.306835 9.901730 5.601341 7.106019 25 C 4.982041 7.989051 8.965069 4.463549 6.087846 26 C 5.270310 2.375211 3.626538 2.358997 3.022162 27 C 6.426822 3.624850 2.348336 2.649461 3.666149 28 C 7.597234 4.078942 1.344055 4.035204 4.685863 29 C 7.845509 3.617665 2.352248 4.948522 5.161284 30 C 6.933582 2.344101 3.609752 4.798980 4.723478 31 C 5.613518 1.354848 4.068397 3.687148 3.691049 32 H 7.996911 6.937049 6.850717 4.793219 3.124746 33 H 6.800073 3.435486 5.049110 4.291487 2.136187 34 H 4.103655 4.779970 5.741946 0.977922 3.229106 35 H 2.847484 2.290453 6.231284 3.356501 4.117296 36 H 2.449314 7.255742 10.607343 6.041763 6.844972 37 H 4.423290 8.731926 11.358601 6.571066 7.271226 38 H 6.770754 10.807236 12.672548 7.975900 8.770143 39 H 7.122797 9.747002 9.740063 5.789078 7.432308 40 H 4.926510 7.371897 7.956455 3.615278 5.593916 41 H 6.562401 4.513771 2.590480 2.249843 3.777449 42 H 8.879021 4.505277 2.596443 5.992790 6.130791 43 H 7.375826 2.555816 4.509628 5.768538 5.454340 44 H 4.170285 2.314785 6.149147 3.361208 2.073294 45 H 3.502821 3.841007 6.772935 2.725758 2.042707 46 H 4.202807 4.650436 5.472763 2.622997 5.180636 47 H 3.454948 4.390938 6.575794 3.941446 5.960686 48 H 4.606106 3.468961 4.884963 3.361534 5.263916 6 7 8 9 10 6 N 0.000000 7 N 2.262848 0.000000 8 N 4.418706 6.412813 0.000000 9 N 9.127822 11.205509 7.633563 0.000000 10 C 1.321737 1.358182 5.712822 9.887923 0.000000 11 C 2.203780 1.321794 5.650611 11.293716 2.086688 12 C 2.432836 3.602700 3.362297 10.023955 3.472018 13 C 3.302439 4.415993 2.964262 10.003101 4.295342 14 C 4.609048 5.899610 2.478135 10.053215 5.729291 15 C 5.742398 6.937274 3.179687 10.379292 6.787632 16 C 4.702370 6.426339 1.304866 8.894957 5.975504 17 C 6.014284 8.032322 2.306443 7.760182 7.330962 18 C 5.215644 7.347122 1.378613 6.862746 6.520855 19 C 8.194697 10.332929 6.487639 1.163052 9.041420 20 C 5.592030 7.833145 2.463026 5.393343 6.811744 21 C 6.499547 8.755045 3.731688 4.832228 7.673876 22 C 7.218470 9.468785 4.877300 3.509956 8.281993 23 C 7.142639 9.349355 5.090466 2.592288 8.111090 24 C 6.323778 8.488227 4.253276 3.511513 7.295079 25 C 5.496948 7.692146 2.872600 4.834188 6.605216 26 C 4.038927 4.383072 4.423337 11.339132 4.670943 27 C 4.416880 4.492641 5.180758 11.506951 4.798973 28 C 5.505603 5.075555 6.531101 12.821097 5.652317 29 C 6.197662 5.537553 7.206427 13.911648 6.327764 30 C 5.935262 5.444720 6.687337 13.783269 6.230796 31 C 4.924516 4.887591 5.361399 12.563361 5.452131 32 H 2.100841 2.150918 6.330615 9.578388 1.081856 33 H 3.232543 2.148904 6.148820 12.243737 3.146660 34 H 3.243771 5.023713 1.905689 8.158111 4.382119 35 H 5.085985 6.136849 3.321188 10.947059 6.145950 36 H 6.884884 8.923792 3.350312 7.715803 8.185598 37 H 6.869812 9.081169 4.071330 5.635826 8.069468 38 H 8.047534 10.277894 5.835259 3.491762 9.078541 39 H 6.584772 8.632591 4.893821 3.495015 7.433812 40 H 5.093462 7.181140 2.527870 5.648306 6.178972 41 H 4.205259 4.554110 4.923305 10.699187 4.598941 42 H 7.146484 6.265529 8.279977 14.913382 7.155190 43 H 6.731418 6.117300 7.448920 14.696197 7.000204 44 H 3.259589 3.959911 4.078743 10.956971 4.117861 45 H 2.516772 4.186469 2.749617 9.200312 3.746956 46 H 5.642461 6.965643 2.999539 9.656766 6.670860 47 H 6.638932 7.926454 3.480175 10.565211 7.746711 48 H 6.091860 6.951127 4.185293 11.341183 6.995568 11 12 13 14 15 11 C 0.000000 12 C 2.524433 0.000000 13 C 3.384183 1.554174 0.000000 14 C 4.796315 2.544228 1.565828 0.000000 15 C 5.893412 3.918571 2.563041 1.534441 0.000000 16 C 5.448585 2.967635 2.521318 1.504381 2.481835 17 C 7.211605 4.789387 4.817661 3.915842 4.672284 18 C 6.659368 4.377137 4.265971 3.671312 4.352007 19 C 10.333947 8.947215 8.919274 8.921623 9.277113 20 C 7.363354 5.351343 5.275982 4.934225 5.487063 21 C 8.349392 6.392678 6.520542 6.145647 6.776806 22 C 9.222388 7.469772 7.586186 7.344367 7.894926 23 C 9.220307 7.659722 7.620330 7.544603 7.946734 24 C 8.336339 6.816554 6.589593 6.601153 6.886450 25 C 7.366242 5.620815 5.335226 5.239215 5.574692 26 C 3.312193 2.517630 1.524836 2.537837 2.998384 27 C 3.731641 3.585882 2.534189 3.623257 3.665595 28 C 4.398879 4.727337 3.809377 4.771026 4.658157 29 C 4.709210 5.087305 4.353802 5.126345 5.096853 30 C 4.377989 4.398336 3.851319 4.424637 4.637463 31 C 3.683449 3.113048 2.564405 3.127582 3.616833 32 H 3.131482 4.458656 5.221522 6.632896 7.638913 33 H 1.081068 2.860015 3.586961 4.871734 5.914442 34 H 4.384133 2.658033 1.922350 2.474344 3.071870 35 H 4.913550 2.738097 2.169246 1.093517 2.154981 36 H 8.132951 5.749573 5.877803 4.952070 5.670248 37 H 8.595501 6.547247 6.812749 6.310594 7.051723 38 H 10.058412 8.330471 8.547640 8.274747 8.872922 39 H 8.583456 7.273311 6.931013 7.077919 7.230183 40 H 6.820704 5.136345 4.620314 4.616989 4.804583 41 H 4.016649 3.825595 2.725214 3.863028 3.818246 42 H 5.542186 6.135407 5.437676 6.177171 6.060750 43 H 5.026810 5.079457 4.700759 5.099746 5.350079 44 H 2.724870 1.091189 2.189442 2.816103 4.227147 45 H 3.301919 1.091303 2.177657 2.729733 4.176037 46 H 6.072865 4.223685 2.784710 2.169538 1.092422 47 H 6.846034 4.711617 3.514637 2.172137 1.093032 48 H 5.877536 4.241515 2.830828 2.174818 1.092733 16 17 18 19 20 16 C 0.000000 17 C 2.433328 0.000000 18 C 2.229937 1.371788 0.000000 19 C 7.741172 6.610931 5.699700 0.000000 20 C 3.597545 2.535675 1.469493 4.230293 0.000000 21 C 4.722040 3.029076 2.502597 3.717882 1.403058 22 C 5.978885 4.406525 3.774219 2.452370 2.424767 23 C 6.328222 5.206711 4.270471 1.429237 2.801057 24 C 5.546305 4.943731 3.764608 2.452867 2.425022 25 C 4.162864 3.763314 2.486936 3.718975 1.402439 26 C 3.864416 6.247747 5.753335 10.284026 6.758219 27 C 4.872097 7.236773 6.549559 10.517043 7.363571 28 C 6.127319 8.530403 7.903206 11.852284 8.744198 29 C 6.579027 8.992548 8.551900 12.903344 9.543714 30 C 5.874682 8.223812 7.965002 12.723912 9.092517 31 C 4.532941 6.861789 6.612159 11.483111 7.763735 32 H 6.758844 7.925901 7.028001 8.826340 7.106647 33 H 5.730164 7.630128 7.211693 11.254364 8.064198 34 H 2.425910 4.174830 3.157075 7.094592 3.768257 35 H 2.119670 4.265247 4.332761 9.802048 5.702022 36 H 3.492112 1.080560 2.215525 6.606574 2.940060 37 H 4.827261 2.742447 2.729111 4.583402 2.163047 38 H 6.866022 5.070090 4.648201 2.674618 3.408145 39 H 6.188905 5.882668 4.634187 2.675908 3.408414 40 H 3.785980 4.034129 2.687864 4.593138 2.152409 41 H 4.888120 7.131520 6.269132 9.752088 6.896714 42 H 7.643411 10.059427 9.628597 13.921049 10.614316 43 H 6.520772 8.786361 8.668315 13.618820 9.870449 44 H 3.385074 5.147911 5.005444 9.864453 6.119524 45 H 2.550903 3.923784 3.526449 8.109400 4.466276 46 H 2.767418 4.796416 4.194529 8.591612 5.095569 47 H 2.691805 4.481759 4.402723 9.454045 5.594035 48 H 3.436672 5.706548 5.407722 10.254935 6.534022 21 22 23 24 25 21 C 0.000000 22 C 1.385199 0.000000 23 C 2.411775 1.402730 0.000000 24 C 2.790106 2.427853 1.401750 0.000000 25 C 2.415487 2.790085 2.411784 1.386222 0.000000 26 C 8.029867 9.070139 9.024785 7.917229 6.707942 27 C 8.694795 9.601659 9.356372 8.135043 7.051474 28 C 10.078488 10.985463 10.715883 9.472868 8.413852 29 C 10.841328 11.847781 11.704662 10.516583 9.376464 30 C 10.324410 11.430699 11.450593 10.357342 9.128428 31 C 8.970021 10.100198 10.181491 9.140542 7.879885 32 H 7.875443 8.314371 8.039349 7.279853 6.783323 33 H 9.078296 10.036094 10.090775 9.189003 8.138708 34 H 5.099178 5.993862 5.840815 4.723803 3.530057 35 H 6.801551 8.071661 8.402150 7.546543 6.171942 36 H 2.933127 4.252954 5.274666 5.286721 4.289843 37 H 1.085095 2.133221 3.389927 3.874955 3.403883 38 H 2.147369 1.084663 2.159147 3.410199 3.874717 39 H 3.874877 3.410499 2.158387 1.084779 2.148403 40 H 3.397488 3.874279 3.395117 2.142943 1.084217 41 H 8.245969 9.038406 8.661734 7.388098 6.405501 42 H 11.918818 12.914223 12.742241 11.533640 10.415445 43 H 11.055788 12.214133 12.317062 11.269800 10.008390 44 H 7.081780 8.236765 8.548342 7.773003 6.540332 45 H 5.405254 6.504040 6.802594 6.084992 4.896898 46 H 6.451740 7.441781 7.323891 6.167916 4.935578 47 H 6.790757 7.950040 8.108482 7.144552 5.830380 48 H 7.838671 8.943834 8.946912 7.835380 6.551558 26 27 28 29 30 26 C 0.000000 27 C 1.395866 0.000000 28 C 2.410187 1.386722 0.000000 29 C 2.829074 2.430473 1.386434 0.000000 30 C 2.445836 2.787452 2.383172 1.391418 0.000000 31 C 1.396758 2.381105 2.724375 2.396669 1.385620 32 H 5.642936 5.634745 6.462071 7.227049 7.234316 33 H 3.151879 3.664741 4.077390 4.079620 3.614121 34 H 3.196104 3.612933 4.998178 5.880146 5.636010 35 H 2.765768 4.043931 5.002206 5.059340 4.106083 36 H 7.302673 8.313354 9.601891 10.033814 9.220787 37 H 8.333189 9.139456 10.510067 11.159090 10.517625 38 H 10.047867 10.625117 12.010991 12.843660 12.380309 39 H 8.140177 8.172967 9.456509 10.592745 10.575492 40 H 5.890534 6.117041 7.456879 8.468855 8.313128 41 H 2.147378 1.082772 2.148538 3.406019 3.870139 42 H 3.913039 3.406957 2.148822 1.084162 2.164775 43 H 3.413113 3.871375 3.381057 2.164698 1.084454 44 H 2.740259 3.989435 4.928541 4.985557 4.051424 45 H 3.462361 4.491318 5.716903 6.139953 5.434436 46 H 3.322263 3.652555 4.733114 5.438299 5.221354 47 H 4.008493 4.727947 5.640454 5.961566 5.407270 48 H 2.667275 3.193848 3.929909 4.236717 3.847555 31 32 33 34 35 31 C 0.000000 32 H 6.491951 0.000000 33 H 3.113607 4.162567 0.000000 34 H 4.434710 5.014398 4.959886 0.000000 35 H 2.834395 7.123908 4.785756 3.477442 0.000000 36 H 7.860833 8.730228 8.557120 5.217444 5.208995 37 H 9.139907 8.337477 9.259451 5.627928 6.813412 38 H 11.033851 9.067625 10.875984 7.017599 8.939371 39 H 9.436054 7.329892 9.460440 5.012842 8.085589 40 H 7.124066 6.426387 7.553395 2.745802 5.632838 41 H 3.369603 5.292133 4.219860 3.173828 4.523744 42 H 3.390662 8.011126 4.847018 6.934365 6.066380 43 H 2.136447 8.024028 4.124152 6.556958 4.578246 44 H 2.806643 5.154866 2.686314 3.640539 2.563536 45 H 4.106045 4.595899 3.791202 2.554060 3.019073 46 H 4.246749 7.415311 6.247141 2.651059 3.062930 47 H 4.429337 8.594592 6.836036 3.880005 2.514707 48 H 3.065194 7.891188 5.737622 3.747362 2.475810 36 37 38 39 40 36 H 0.000000 37 H 2.315647 0.000000 38 H 4.713652 2.457454 0.000000 39 H 6.300332 4.959693 4.305815 0.000000 40 H 4.761518 4.300786 4.958922 2.472761 0.000000 41 H 8.208588 8.801632 10.083866 7.324117 5.425589 42 H 11.096782 12.242377 13.915346 11.568360 9.487602 43 H 9.734462 11.165744 13.132353 11.540169 9.234895 44 H 6.041699 7.095166 9.043613 8.287164 6.100711 45 H 4.831675 5.508812 7.322419 6.656775 4.588292 46 H 5.805955 6.884514 8.466426 6.396464 4.058038 47 H 5.370115 6.973174 8.878492 7.565114 5.174708 48 H 6.701691 8.115691 9.932404 8.102682 5.715589 41 42 43 44 45 41 H 0.000000 42 H 4.291453 0.000000 43 H 4.954139 2.522866 0.000000 44 H 4.474810 5.985545 4.530666 0.000000 45 H 4.567604 7.199108 6.085165 1.772202 0.000000 46 H 3.493006 6.393145 6.056309 4.766770 4.406534 47 H 4.896618 6.875431 5.986876 4.912070 4.821760 48 H 3.558203 5.133366 4.543641 4.416289 4.736628 46 47 48 46 H 0.000000 47 H 1.775564 0.000000 48 H 1.774689 1.771100 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2295449 0.0725290 0.0656081 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3120.6385150079 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-53453.chk" B after Tr= -0.000864 0.000149 -0.000138 Rot= 1.000000 -0.000004 -0.000006 0.000023 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40428723. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1378. Iteration 1 A*A^-1 deviation from orthogonality is 2.35D-15 for 2745 2728. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1378. Iteration 1 A^-1*A deviation from orthogonality is 2.27D-15 for 2967 2758. Error on total polarization charges = 0.00935 SCF Done: E(RAPF) = -1794.20711413 A.U. after 7 cycles NFock= 7 Conv=0.71D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000028634 -0.000015918 -0.000000801 2 9 -0.000032035 0.000062635 -0.000036669 3 9 0.000045231 -0.000017713 -0.000025815 4 8 0.000024548 0.000023335 0.000058307 5 7 -0.000001358 0.000033660 0.000013336 6 7 0.000021380 0.000028611 0.000010062 7 7 0.000051169 0.000043532 0.000030629 8 7 -0.000188477 -0.000166686 0.000090141 9 7 0.000029673 0.000016653 0.000009722 10 6 0.000013712 -0.000009757 -0.000022740 11 6 -0.000021448 0.000007091 -0.000027519 12 6 -0.000023896 0.000016110 0.000031875 13 6 0.000009151 0.000026294 -0.000074285 14 6 -0.000036187 -0.000053024 0.000093608 15 6 -0.000029229 -0.000007509 -0.000001729 16 6 0.000018353 -0.000040403 0.000012458 17 6 -0.000024311 0.000019364 0.000021540 18 6 -0.000009049 -0.000001423 -0.000036682 19 6 -0.000041639 -0.000050471 -0.000008844 20 6 -0.000006953 -0.000000236 0.000000636 21 6 -0.000001576 -0.000006211 -0.000001810 22 6 0.000009722 -0.000004443 0.000010862 23 6 0.000011913 0.000022816 -0.000003498 24 6 0.000007961 -0.000003485 0.000006382 25 6 -0.000002051 -0.000007393 -0.000010358 26 6 -0.000019630 0.000044682 -0.000030684 27 6 -0.000003025 -0.000002396 0.000004562 28 6 -0.000040378 0.000016139 0.000025421 29 6 -0.000002482 0.000002849 -0.000003499 30 6 -0.000000464 0.000006533 0.000008194 31 6 0.000034777 -0.000092742 -0.000014515 32 1 0.000000258 0.000000058 -0.000001179 33 1 0.000012606 0.000028181 0.000013562 34 1 0.000227180 0.000072102 -0.000111544 35 1 0.000003409 -0.000043153 0.000007914 36 1 -0.000002098 0.000009686 0.000001009 37 1 0.000002624 -0.000008918 0.000004219 38 1 -0.000000365 -0.000001093 -0.000002037 39 1 -0.000002787 0.000000275 -0.000001261 40 1 -0.000008996 -0.000001199 0.000014248 41 1 -0.000000204 0.000003692 -0.000013068 42 1 0.000001765 0.000001761 -0.000000963 43 1 0.000001111 0.000000888 0.000005160 44 1 0.000017579 0.000031048 -0.000012021 45 1 0.000014150 0.000036957 -0.000029755 46 1 -0.000023258 -0.000017277 -0.000020165 47 1 -0.000007003 0.000004957 0.000007451 48 1 -0.000000735 -0.000008458 0.000010143 ------------------------------------------------------------------- Cartesian Forces: Max 0.000227180 RMS 0.000039522 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000587298 RMS 0.000089451 Search for a local minimum. Step number 11 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/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= -7.20D-07 DEPred=-8.04D-07 R= 8.95D-01 Trust test= 8.95D-01 RLast= 3.85D-03 DXMaxT set to 7.08D-02 ITU= 0 1 1 -1 1 -1 1 -1 -1 1 0 Eigenvalues --- 0.00235 0.00311 0.00427 0.00707 0.00863 Eigenvalues --- 0.00895 0.01166 0.01264 0.01534 0.01584 Eigenvalues --- 0.01791 0.01807 0.02033 0.02059 0.02067 Eigenvalues --- 0.02127 0.02137 0.02141 0.02168 0.02173 Eigenvalues --- 0.02174 0.02200 0.02204 0.02209 0.02215 Eigenvalues --- 0.02228 0.02236 0.02244 0.02255 0.02260 Eigenvalues --- 0.02267 0.02350 0.02471 0.02494 0.02953 Eigenvalues --- 0.03020 0.04136 0.04488 0.04988 0.05343 Eigenvalues --- 0.05538 0.05599 0.05713 0.05837 0.05995 Eigenvalues --- 0.06910 0.07551 0.08432 0.09601 0.12716 Eigenvalues --- 0.14953 0.15703 0.15879 0.15996 0.15998 Eigenvalues --- 0.15999 0.16000 0.16000 0.16000 0.16001 Eigenvalues --- 0.16004 0.16013 0.16047 0.16279 0.17360 Eigenvalues --- 0.18724 0.19414 0.20585 0.21906 0.22032 Eigenvalues --- 0.22349 0.22851 0.23154 0.23329 0.23595 Eigenvalues --- 0.23895 0.23971 0.24592 0.24957 0.24988 Eigenvalues --- 0.25003 0.25011 0.25097 0.25383 0.25802 Eigenvalues --- 0.26906 0.27386 0.28965 0.29216 0.30086 Eigenvalues --- 0.30346 0.31830 0.33270 0.34366 0.34440 Eigenvalues --- 0.34518 0.34585 0.34607 0.34778 0.35322 Eigenvalues --- 0.35413 0.35424 0.35449 0.35481 0.35491 Eigenvalues --- 0.35651 0.35767 0.35836 0.35890 0.35995 Eigenvalues --- 0.38174 0.38739 0.40882 0.41613 0.42335 Eigenvalues --- 0.42847 0.43086 0.45368 0.45594 0.46087 Eigenvalues --- 0.46622 0.46761 0.46881 0.47341 0.47614 Eigenvalues --- 0.47660 0.47990 0.48738 0.50410 0.52062 Eigenvalues --- 0.52945 0.53856 0.54180 0.56403 0.59171 Eigenvalues --- 0.63037 0.63506 1.25776 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 11 10 9 8 7 6 5 4 3 2 RFO step: Lambda=-1.59089116D-05. DidBck=F Rises=F RFO-DIIS coefs: 2.78674 0.31100 -0.06509 -0.94106 -0.88372 RFO-DIIS coefs: -0.23397 0.22262 0.03858 -0.09527 -0.13984 Iteration 1 RMS(Cart)= 0.01860474 RMS(Int)= 0.00003426 Iteration 2 RMS(Cart)= 0.00008478 RMS(Int)= 0.00000111 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000111 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28360 0.00006 -0.00091 0.00053 -0.00038 3.28323 R2 3.24089 -0.00003 0.00010 -0.00022 -0.00012 3.24077 R3 2.56029 0.00002 0.00030 -0.00017 0.00012 2.56041 R4 2.53990 0.00006 -0.00062 0.00074 0.00012 2.54001 R5 2.65184 0.00014 -0.00087 0.00127 0.00040 2.65224 R6 1.84800 -0.00017 0.00075 -0.00087 -0.00012 1.84788 R7 2.55181 0.00003 -0.00029 0.00032 0.00003 2.55184 R8 2.54357 0.00007 0.00032 -0.00027 0.00004 2.54362 R9 2.73169 0.00013 -0.00056 0.00069 0.00012 2.73182 R10 2.49772 0.00001 0.00013 -0.00003 0.00010 2.49782 R11 2.56659 -0.00002 -0.00002 -0.00011 -0.00014 2.56645 R12 2.49783 0.00006 -0.00032 0.00052 0.00020 2.49803 R13 2.46584 -0.00001 0.00059 -0.00052 0.00007 2.46591 R14 2.60520 0.00002 -0.00006 -0.00017 -0.00023 2.60497 R15 2.19785 0.00002 -0.00004 -0.00001 -0.00004 2.19781 R16 2.04441 -0.00000 0.00001 0.00003 0.00004 2.04445 R17 2.04292 -0.00001 0.00000 0.00006 0.00006 2.04298 R18 2.93696 0.00017 0.00040 -0.00015 0.00025 2.93721 R19 2.06205 0.00001 -0.00008 0.00016 0.00008 2.06213 R20 2.06226 -0.00004 -0.00005 0.00022 0.00017 2.06244 R21 2.95899 0.00049 0.00079 0.00003 0.00081 2.95980 R22 2.88152 0.00008 0.00036 0.00030 0.00066 2.88218 R23 2.89967 0.00003 -0.00003 0.00019 0.00016 2.89983 R24 2.84287 0.00020 0.00062 -0.00080 -0.00018 2.84269 R25 2.06645 -0.00003 -0.00013 0.00019 0.00005 2.06650 R26 2.06438 -0.00001 0.00002 -0.00002 0.00001 2.06438 R27 2.06553 0.00000 -0.00016 0.00023 0.00008 2.06561 R28 2.06497 -0.00001 0.00014 -0.00028 -0.00014 2.06483 R29 2.59230 -0.00001 -0.00008 0.00024 0.00016 2.59246 R30 2.04196 0.00000 0.00002 -0.00004 -0.00002 2.04194 R31 2.77694 0.00003 -0.00003 0.00002 -0.00001 2.77693 R32 2.70087 0.00001 -0.00016 0.00034 0.00018 2.70105 R33 2.65139 0.00002 0.00021 -0.00033 -0.00012 2.65128 R34 2.65023 -0.00000 0.00025 -0.00055 -0.00030 2.64993 R35 2.61765 0.00002 -0.00031 0.00042 0.00011 2.61776 R36 2.05053 -0.00000 -0.00000 0.00002 0.00001 2.05054 R37 2.65077 -0.00000 0.00035 -0.00053 -0.00018 2.65059 R38 2.04972 -0.00000 0.00008 -0.00010 -0.00002 2.04970 R39 2.64892 -0.00000 0.00007 -0.00021 -0.00014 2.64878 R40 2.61958 0.00001 -0.00019 0.00032 0.00013 2.61971 R41 2.04993 -0.00000 0.00012 -0.00017 -0.00004 2.04989 R42 2.04887 -0.00002 -0.00000 -0.00002 -0.00003 2.04885 R43 2.63780 0.00002 -0.00012 0.00014 0.00001 2.63782 R44 2.63949 0.00002 0.00013 0.00000 0.00013 2.63962 R45 2.62053 -0.00001 0.00028 -0.00029 -0.00001 2.62051 R46 2.04614 -0.00001 0.00005 -0.00013 -0.00008 2.04607 R47 2.61998 -0.00002 0.00011 -0.00028 -0.00018 2.61980 R48 2.62940 -0.00001 0.00000 0.00006 0.00006 2.62946 R49 2.04877 0.00000 0.00004 -0.00006 -0.00002 2.04875 R50 2.61844 0.00000 -0.00018 0.00012 -0.00006 2.61838 R51 2.04932 -0.00000 0.00002 -0.00001 0.00000 2.04933 A1 1.56418 0.00006 0.00055 -0.00061 -0.00006 1.56412 A2 1.85511 0.00033 -0.00154 0.00479 0.00325 1.85836 A3 1.91347 -0.00005 -0.00024 -0.00009 -0.00033 1.91314 A4 2.11032 0.00001 0.00112 -0.00012 0.00099 2.11131 A5 2.25893 0.00004 -0.00075 0.00016 -0.00059 2.25834 A6 1.78730 0.00004 0.00049 0.00002 0.00051 1.78780 A7 1.78478 -0.00001 0.00046 -0.00017 0.00028 1.78507 A8 1.96125 0.00006 0.00024 -0.00041 -0.00017 1.96109 A9 2.01066 0.00001 -0.00060 0.00013 -0.00046 2.01020 A10 2.12134 -0.00000 0.00017 0.00006 0.00024 2.12157 A11 2.15116 -0.00001 0.00042 -0.00020 0.00022 2.15138 A12 1.92855 0.00001 -0.00011 0.00011 0.00000 1.92856 A13 2.14587 0.00002 -0.00034 0.00049 0.00015 2.14602 A14 2.20871 -0.00003 0.00048 -0.00062 -0.00015 2.20857 A15 1.96853 0.00014 -0.00023 0.00093 0.00070 1.96923 A16 1.89945 -0.00008 0.00014 -0.00140 -0.00126 1.89819 A17 1.85746 -0.00004 0.00103 -0.00047 0.00056 1.85802 A18 1.92849 -0.00001 -0.00082 0.00053 -0.00029 1.92819 A19 1.91222 -0.00003 0.00034 -0.00016 0.00018 1.91240 A20 1.89517 0.00002 -0.00041 0.00053 0.00012 1.89529 A21 1.91800 -0.00008 0.00076 -0.00099 -0.00024 1.91776 A22 1.92511 0.00024 0.00038 0.00122 0.00161 1.92672 A23 1.87222 -0.00011 -0.00001 -0.00021 -0.00022 1.87200 A24 1.90703 0.00003 0.00062 -0.00084 -0.00023 1.90680 A25 1.91466 0.00006 -0.00113 0.00080 -0.00033 1.91433 A26 1.92665 -0.00015 -0.00064 0.00004 -0.00060 1.92605 A27 1.94642 -0.00007 -0.00101 0.00218 0.00118 1.94760 A28 1.92681 0.00059 0.00041 0.00217 0.00257 1.92939 A29 1.88489 -0.00020 0.00011 -0.00174 -0.00163 1.88327 A30 1.91130 -0.00032 0.00072 -0.00183 -0.00112 1.91018 A31 1.90275 0.00011 -0.00014 -0.00021 -0.00036 1.90240 A32 1.89051 -0.00011 -0.00008 -0.00066 -0.00074 1.88976 A33 1.92379 0.00005 -0.00069 0.00104 0.00035 1.92414 A34 1.92675 -0.00003 0.00044 -0.00059 -0.00015 1.92660 A35 1.93077 0.00000 -0.00004 0.00016 0.00012 1.93089 A36 1.89667 -0.00001 0.00027 -0.00050 -0.00023 1.89644 A37 1.89568 -0.00002 -0.00016 0.00006 -0.00010 1.89558 A38 1.88929 0.00000 0.00019 -0.00018 0.00001 1.88929 A39 1.98161 -0.00009 -0.00045 0.00067 0.00022 1.98183 A40 2.14324 -0.00029 0.00184 -0.00188 -0.00005 2.14320 A41 2.15805 0.00038 -0.00138 0.00113 -0.00026 2.15779 A42 1.92828 -0.00003 -0.00036 0.00036 -0.00000 1.92828 A43 2.10600 0.00001 -0.00008 -0.00025 -0.00032 2.10568 A44 2.24864 0.00002 0.00043 -0.00015 0.00028 2.24891 A45 1.98935 0.00001 0.00001 0.00002 0.00003 1.98938 A46 2.08889 0.00000 -0.00000 -0.00015 -0.00016 2.08873 A47 2.20485 -0.00001 -0.00000 0.00013 0.00012 2.20498 A48 2.11503 0.00004 -0.00034 0.00056 0.00022 2.11525 A49 2.09376 -0.00002 0.00017 -0.00022 -0.00005 2.09371 A50 2.07440 -0.00002 0.00017 -0.00034 -0.00017 2.07423 A51 2.10890 0.00000 -0.00009 0.00019 0.00010 2.10901 A52 2.09831 0.00001 0.00012 -0.00021 -0.00009 2.09822 A53 2.07581 -0.00001 -0.00004 0.00003 -0.00001 2.07580 A54 2.09059 0.00000 -0.00006 0.00017 0.00012 2.09070 A55 2.09957 -0.00000 0.00000 0.00010 0.00011 2.09968 A56 2.09299 -0.00000 0.00005 -0.00027 -0.00022 2.09276 A57 2.09408 0.00001 -0.00007 0.00019 0.00013 2.09421 A58 2.09598 -0.00000 -0.00005 0.00021 0.00016 2.09614 A59 2.09312 -0.00000 0.00012 -0.00041 -0.00029 2.09283 A60 2.09055 0.00000 -0.00002 0.00023 0.00020 2.09075 A61 2.09303 0.00000 0.00007 -0.00027 -0.00020 2.09282 A62 2.09960 -0.00000 -0.00004 0.00004 0.00000 2.09960 A63 2.10877 0.00001 -0.00012 0.00016 0.00004 2.10881 A64 2.08302 -0.00001 0.00039 -0.00054 -0.00015 2.08288 A65 2.09136 -0.00000 -0.00028 0.00038 0.00011 2.09147 A66 2.09985 -0.00010 -0.00004 -0.00027 -0.00031 2.09954 A67 2.14121 0.00014 -0.00002 0.00052 0.00050 2.14170 A68 2.04204 -0.00004 0.00007 -0.00026 -0.00019 2.04185 A69 2.09496 0.00003 0.00001 0.00012 0.00014 2.09509 A70 2.08639 -0.00000 -0.00061 0.00057 -0.00004 2.08635 A71 2.10184 -0.00003 0.00060 -0.00070 -0.00010 2.10174 A72 2.07020 -0.00000 0.00031 -0.00033 -0.00002 2.07019 A73 2.07619 0.00001 0.00001 -0.00005 -0.00005 2.07615 A74 2.13679 -0.00000 -0.00031 0.00038 0.00006 2.13685 A75 2.06241 -0.00001 0.00036 -0.00050 -0.00014 2.06227 A76 2.10082 0.00001 -0.00040 0.00048 0.00008 2.10091 A77 2.11995 0.00001 0.00003 0.00003 0.00006 2.12001 A78 2.08247 0.00002 -0.00024 0.00037 0.00013 2.08261 A79 2.11941 -0.00001 0.00010 -0.00016 -0.00006 2.11935 A80 2.08130 -0.00001 0.00014 -0.00022 -0.00007 2.08122 A81 2.08305 0.00009 -0.00023 0.00056 0.00034 2.08338 A82 2.05243 -0.00009 0.00012 -0.00045 -0.00034 2.05210 A83 2.14770 0.00000 0.00011 -0.00011 -0.00000 2.14770 A84 3.14084 0.00001 -0.00553 0.00692 0.00139 3.14224 A85 3.14327 -0.00005 0.00004 -0.00360 -0.00356 3.13970 D1 0.00073 0.00003 0.00013 0.00140 0.00154 0.00227 D2 3.11770 -0.00005 0.00039 -0.00237 -0.00199 3.11571 D3 0.00716 -0.00003 0.00027 -0.00243 -0.00216 0.00500 D4 -3.11153 -0.00000 0.00055 -0.00075 -0.00020 -3.11173 D5 1.26724 0.00001 0.00034 0.00163 0.00197 1.26921 D6 -0.83638 -0.00014 -0.00116 0.00253 0.00137 -0.83500 D7 -2.93541 -0.00003 -0.00060 0.00191 0.00131 -2.93410 D8 0.00221 -0.00001 -0.00070 -0.00000 -0.00070 0.00151 D9 3.11397 0.00000 0.00335 -0.00160 0.00176 3.11572 D10 -0.00310 0.00000 0.00103 -0.00049 0.00053 -0.00257 D11 -3.13463 0.00002 -0.00144 0.00168 0.00025 -3.13438 D12 -3.11155 -0.00001 -0.00352 0.00129 -0.00223 -3.11378 D13 0.04010 0.00001 -0.00598 0.00347 -0.00251 0.03759 D14 -1.56970 0.00001 0.00329 0.00040 0.00369 -1.56601 D15 2.56690 -0.00001 0.00440 0.00010 0.00450 2.57139 D16 0.52755 0.00003 0.00426 0.00043 0.00469 0.53225 D17 1.53551 0.00003 0.00826 -0.00156 0.00670 1.54221 D18 -0.61108 0.00000 0.00936 -0.00185 0.00750 -0.60357 D19 -2.65042 0.00004 0.00922 -0.00152 0.00770 -2.64272 D20 -0.00069 0.00002 0.00017 0.00050 0.00067 -0.00002 D21 3.13353 0.00000 0.00032 -0.00004 0.00028 3.13381 D22 -0.00109 -0.00002 0.00042 -0.00079 -0.00037 -0.00145 D23 -3.13516 -0.00000 0.00026 -0.00023 0.00003 -3.13513 D24 0.00246 0.00001 -0.00085 0.00074 -0.00011 0.00235 D25 3.13354 -0.00001 0.00172 -0.00153 0.00019 3.13373 D26 -0.00847 -0.00002 -0.00050 0.00004 -0.00046 -0.00892 D27 -3.12520 0.00008 -0.00080 0.00390 0.00310 -3.12210 D28 0.01432 -0.00001 0.00072 -0.00200 -0.00128 0.01304 D29 -3.14055 -0.00003 0.00098 -0.00244 -0.00146 3.14117 D30 0.91802 -0.00012 0.00222 0.00304 0.00526 0.92328 D31 3.03253 0.00015 0.00355 0.00340 0.00695 3.03948 D32 -1.13633 0.00002 0.00245 0.00341 0.00586 -1.13046 D33 3.04834 -0.00014 0.00164 0.00227 0.00391 3.05225 D34 -1.12034 0.00014 0.00298 0.00263 0.00560 -1.11473 D35 0.99399 0.00001 0.00187 0.00264 0.00451 0.99851 D36 -1.14747 -0.00014 0.00084 0.00315 0.00399 -1.14348 D37 0.96704 0.00014 0.00218 0.00351 0.00568 0.97272 D38 3.08137 0.00001 0.00108 0.00352 0.00460 3.08596 D39 -1.05467 0.00004 -0.00144 0.00099 -0.00045 -1.05512 D40 1.07432 -0.00001 -0.00093 0.00166 0.00074 1.07505 D41 3.13822 0.00008 -0.00073 0.00105 0.00033 3.13855 D42 3.11833 -0.00004 -0.00301 0.00199 -0.00102 3.11731 D43 -1.03587 -0.00009 -0.00250 0.00266 0.00016 -1.03571 D44 1.02804 -0.00000 -0.00230 0.00205 -0.00025 1.02779 D45 1.01131 -0.00004 -0.00160 0.00151 -0.00009 1.01121 D46 3.14030 -0.00008 -0.00109 0.00218 0.00109 3.14138 D47 -1.07898 0.00000 -0.00089 0.00157 0.00068 -1.07830 D48 -0.01375 0.00009 -0.00058 0.00350 0.00292 -0.01083 D49 -3.14038 0.00008 -0.00099 0.00420 0.00321 -3.13717 D50 2.06892 -0.00003 -0.00031 0.00263 0.00233 2.07125 D51 -1.05770 -0.00004 -0.00072 0.00333 0.00261 -1.05509 D52 -2.11181 -0.00005 -0.00067 0.00213 0.00146 -2.11035 D53 1.04476 -0.00006 -0.00109 0.00283 0.00174 1.04650 D54 1.00504 0.00024 -0.00047 0.00124 0.00077 1.00581 D55 3.10056 0.00024 -0.00030 0.00090 0.00061 3.10116 D56 -1.09182 0.00023 0.00020 0.00039 0.00059 -1.09123 D57 -1.13288 -0.00024 -0.00081 -0.00170 -0.00251 -1.13539 D58 0.96264 -0.00024 -0.00063 -0.00204 -0.00267 0.95996 D59 3.05344 -0.00025 -0.00014 -0.00255 -0.00269 3.05076 D60 3.08475 0.00002 -0.00105 0.00029 -0.00075 3.08399 D61 -1.10292 0.00001 -0.00087 -0.00004 -0.00092 -1.10384 D62 0.98788 0.00000 -0.00037 -0.00055 -0.00093 0.98696 D63 2.37569 -0.00005 -0.00309 -0.00564 -0.00873 2.36696 D64 -0.79301 -0.00015 -0.00280 -0.00981 -0.01261 -0.80562 D65 -1.75793 0.00003 -0.00360 -0.00269 -0.00629 -1.76422 D66 1.35655 -0.00006 -0.00331 -0.00686 -0.01017 1.34638 D67 0.31523 -0.00008 -0.00341 -0.00438 -0.00779 0.30743 D68 -2.85348 -0.00018 -0.00311 -0.00856 -0.01167 -2.86515 D69 -0.01349 0.00003 -0.00060 0.00301 0.00241 -0.01108 D70 -3.14075 0.00005 -0.00089 0.00349 0.00260 -3.13815 D71 3.10282 -0.00000 -0.00092 0.00115 0.00023 3.10304 D72 -0.02445 0.00001 -0.00121 0.00163 0.00042 -0.02403 D73 2.86180 0.00002 0.00149 0.00042 0.00191 2.86371 D74 -0.28061 0.00000 0.00177 -0.00048 0.00129 -0.27932 D75 -0.29486 -0.00000 0.00179 -0.00009 0.00170 -0.29315 D76 2.84592 -0.00001 0.00207 -0.00099 0.00108 2.84700 D77 3.13020 -0.00001 0.00040 -0.00087 -0.00048 3.12972 D78 -0.03091 -0.00001 0.00035 -0.00064 -0.00029 -0.03120 D79 -0.01058 0.00000 0.00012 0.00002 0.00013 -0.01045 D80 3.11149 0.00001 0.00007 0.00025 0.00032 3.11181 D81 -3.13339 0.00001 -0.00045 0.00094 0.00049 -3.13290 D82 -0.00024 0.00001 -0.00062 0.00106 0.00044 0.00020 D83 0.00740 -0.00000 -0.00017 0.00005 -0.00012 0.00729 D84 3.14055 -0.00001 -0.00034 0.00018 -0.00016 3.14038 D85 0.00645 -0.00000 -0.00000 -0.00011 -0.00012 0.00633 D86 3.13823 0.00000 0.00009 -0.00001 0.00007 3.13831 D87 -3.11587 -0.00001 0.00004 -0.00035 -0.00030 -3.11617 D88 0.01592 -0.00000 0.00013 -0.00024 -0.00011 0.01580 D89 3.13898 0.00001 0.00013 0.00012 0.00025 3.13923 D90 0.00097 0.00000 -0.00006 0.00014 0.00009 0.00106 D91 0.00716 0.00000 0.00004 0.00002 0.00006 0.00722 D92 -3.13085 -0.00000 -0.00015 0.00004 -0.00011 -3.13096 D93 3.14108 -0.00001 -0.00019 -0.00005 -0.00024 3.14085 D94 0.00297 -0.00000 -0.00014 -0.00001 -0.00015 0.00282 D95 -0.00410 -0.00000 0.00000 -0.00007 -0.00007 -0.00417 D96 3.14098 0.00000 0.00004 -0.00003 0.00001 3.14099 D97 -0.00016 0.00000 0.00012 -0.00003 0.00009 -0.00007 D98 -3.13326 0.00001 0.00028 -0.00015 0.00013 -3.13313 D99 3.13794 -0.00000 0.00007 -0.00007 0.00000 3.13794 D100 0.00484 0.00000 0.00024 -0.00019 0.00005 0.00488 D101 -3.12744 -0.00001 -0.00011 -0.00012 -0.00023 -3.12766 D102 0.01347 -0.00001 -0.00024 0.00013 -0.00010 0.01337 D103 0.00001 0.00000 0.00029 -0.00078 -0.00049 -0.00048 D104 3.14092 0.00001 0.00016 -0.00052 -0.00037 3.14055 D105 -0.01236 0.00002 0.00014 0.00040 0.00054 -0.01182 D106 3.12773 0.00000 -0.00005 0.00027 0.00022 3.12795 D107 -3.13944 0.00001 -0.00027 0.00108 0.00082 -3.13863 D108 0.00065 -0.00001 -0.00046 0.00095 0.00050 0.00114 D109 3.14107 0.00000 -0.00004 0.00026 0.00022 3.14129 D110 -0.00054 0.00000 0.00018 -0.00008 0.00010 -0.00044 D111 0.00017 -0.00000 0.00009 0.00001 0.00010 0.00027 D112 -3.14144 -0.00000 0.00031 -0.00033 -0.00002 -3.14146 D113 -3.14119 -0.00000 -0.00027 0.00046 0.00018 -3.14101 D114 0.00027 -0.00000 0.00015 -0.00028 -0.00014 0.00013 D115 0.00042 -0.00000 -0.00049 0.00080 0.00031 0.00072 D116 -3.14130 -0.00000 -0.00007 0.00006 -0.00002 -3.14132 D117 0.00023 -0.00000 0.00032 -0.00063 -0.00031 -0.00008 D118 -3.14056 -0.00000 0.00041 -0.00077 -0.00036 -3.14092 D119 -3.14123 -0.00000 -0.00010 0.00012 0.00002 -3.14121 D120 0.00116 -0.00000 -0.00001 -0.00002 -0.00003 0.00113 D121 3.13934 -0.00001 -0.00003 -0.00038 -0.00041 3.13892 D122 -0.00078 0.00001 0.00015 -0.00025 -0.00010 -0.00087 D123 -0.00304 -0.00001 -0.00012 -0.00024 -0.00036 -0.00340 D124 3.14003 0.00001 0.00006 -0.00011 -0.00004 3.13999 Item Value Threshold Converged? Maximum Force 0.000587 0.000002 NO RMS Force 0.000089 0.000001 NO Maximum Displacement 0.091825 0.000006 NO RMS Displacement 0.018623 0.000004 NO Predicted change in Energy=-7.916602D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.966731 7.970427 6.693840 2 9 0 -1.997571 10.818200 2.794224 3 9 0 2.382755 9.355619 -0.048895 4 8 0 1.086451 8.429330 4.473248 5 7 0 1.113503 11.210338 5.091031 6 7 0 2.120280 10.941895 5.950013 7 7 0 2.692260 12.637492 4.565569 8 7 0 -0.487820 7.380745 6.492930 9 7 0 3.764842 4.205607 11.979259 10 6 0 3.040034 11.822109 5.594483 11 6 0 1.472378 12.219092 4.275306 12 6 0 -0.108200 10.437809 5.112082 13 6 0 -0.052253 9.195485 4.179684 14 6 0 -1.350408 8.341930 4.378190 15 6 0 -1.366804 7.116136 3.455190 16 6 0 -1.473672 7.893331 5.808729 17 6 0 -2.184966 7.271783 8.050959 18 6 0 -0.864076 7.028547 7.771452 19 6 0 2.979271 4.685253 11.268305 20 6 0 0.123598 6.434065 8.682763 21 6 0 -0.110420 6.367105 10.064483 22 6 0 0.819663 5.792478 10.915180 23 6 0 2.015326 5.276490 10.394098 24 6 0 2.264602 5.345388 9.016489 25 6 0 1.324850 5.919380 8.174349 26 6 0 0.068530 9.647675 2.728091 27 6 0 1.184092 9.289315 1.969436 28 6 0 1.296381 9.717188 0.655171 29 6 0 0.330900 10.501963 0.043686 30 6 0 -0.786547 10.867204 0.788025 31 6 0 -0.896617 10.439342 2.101292 32 1 0 3.993673 11.880874 6.102005 33 1 0 0.822569 12.613340 3.506481 34 1 0 0.911553 7.989120 5.328720 35 1 0 -2.209270 8.976503 4.142581 36 1 0 -2.736337 7.060784 8.955976 37 1 0 -1.019928 6.783353 10.485168 38 1 0 0.631193 5.748048 11.982409 39 1 0 3.189541 4.946840 8.613572 40 1 0 1.513502 5.965928 7.107699 41 1 0 1.958190 8.677106 2.414722 42 1 0 0.452662 10.817563 -0.986339 43 1 0 -1.574146 11.479251 0.362430 44 1 0 -0.939156 11.087645 4.832767 45 1 0 -0.251490 10.113984 6.144431 46 1 0 -0.484611 6.496953 3.633356 47 1 0 -2.259981 6.513307 3.638602 48 1 0 -1.370952 7.423693 2.406717 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.925047 0.000000 3 F 8.717812 5.423073 0.000000 4 O 4.644342 4.247000 4.794600 0.000000 5 N 5.451086 3.886885 5.609797 2.848928 0.000000 6 N 5.938063 5.189509 6.210641 3.092348 1.350376 7 N 7.637749 5.333104 5.670958 4.505082 2.192111 8 N 2.555991 5.270282 7.411869 2.767124 4.381249 9 N 9.350059 12.700262 13.157100 9.019636 10.175636 10 C 7.219784 5.850363 6.193812 4.072420 2.083087 11 C 6.603495 4.024506 5.265641 3.814500 1.346024 12 C 4.094037 3.014446 5.831953 2.422661 1.445615 13 C 4.039298 2.887380 4.882191 1.403503 2.499835 14 C 2.848290 3.009930 5.879043 2.440278 3.847956 15 C 3.711931 3.813138 5.599383 2.963002 5.058695 16 C 1.737409 4.232797 7.163943 2.936841 4.267447 17 C 1.714944 6.343930 9.529642 4.984185 5.929021 18 C 2.543529 6.357600 8.781515 4.079816 5.346294 19 C 8.189813 11.584129 12.257535 7.985843 9.176958 20 C 3.983260 7.641655 9.480565 4.756910 6.057495 21 C 4.700041 8.730994 10.836400 6.078420 7.049123 22 C 6.074533 9.957139 11.634009 6.965821 7.959916 23 C 6.765360 10.226044 11.217415 6.771977 8.009143 24 C 6.297013 9.318496 9.913480 5.616029 7.150657 25 C 4.981603 7.998916 8.974889 4.478262 6.127459 26 C 5.268124 2.375558 3.626650 2.359258 3.019498 27 C 6.425636 3.625016 2.348372 2.649185 3.666015 28 C 7.595448 4.078957 1.344117 4.034893 4.683994 29 C 7.842678 3.617629 2.352188 4.948503 5.156545 30 C 6.929875 2.343888 3.609682 4.799189 4.716332 31 C 5.610028 1.354912 4.068420 3.687667 3.684231 32 H 8.005566 6.925727 6.841457 4.797701 3.125231 33 H 6.787835 3.418044 5.068296 4.302349 2.136318 34 H 4.111567 4.784388 5.740252 0.977859 3.236283 35 H 2.845147 2.292320 6.228876 3.357159 4.114656 36 H 2.449038 7.254732 10.609386 6.048263 6.854040 37 H 4.424178 8.739931 11.364915 6.579457 7.297016 38 H 6.771483 10.818484 12.682067 7.986491 8.806835 39 H 7.122298 9.759294 9.753285 5.804568 7.479950 40 H 4.925626 7.380939 7.966332 3.631950 5.633010 41 H 6.562400 4.514017 2.590375 2.249189 3.780660 42 H 8.876012 4.505141 2.596410 5.992699 6.125799 43 H 7.371424 2.555366 4.509554 5.768849 5.445680 44 H 4.158330 2.312683 6.153505 3.361395 2.072477 45 H 3.502745 3.842995 6.772862 2.724151 2.043245 46 H 4.206971 4.654714 5.472909 2.628257 5.186018 47 H 3.457915 4.394762 6.575057 3.945426 5.962554 48 H 4.607043 3.473541 4.883922 3.364623 5.264669 6 7 8 9 10 6 N 0.000000 7 N 2.262497 0.000000 8 N 4.447329 6.439022 0.000000 9 N 9.188796 11.278737 7.633246 0.000000 10 C 1.321789 1.358109 5.742706 9.965030 0.000000 11 C 2.203555 1.321901 5.671845 11.349988 2.086952 12 C 2.433589 3.602756 3.375869 10.049822 3.472805 13 C 3.302108 4.419125 2.972222 10.015112 4.296866 14 C 4.612605 5.901705 2.477914 10.052423 5.732975 15 C 5.746332 6.942212 3.173404 10.366520 6.792863 16 C 4.714891 6.434866 1.304905 8.894761 5.987883 17 C 6.034802 8.045253 2.306433 7.761004 7.351215 18 C 5.247696 7.374651 1.378489 6.863055 6.554351 19 C 8.256371 10.404189 6.487727 1.163029 9.117602 20 C 5.636949 7.876028 2.462804 5.393660 6.861056 21 C 6.544738 8.798342 3.731741 4.832815 7.724205 22 C 7.270556 9.522520 4.877335 3.510627 8.342441 23 C 7.201231 9.413519 5.090456 2.592361 8.181165 24 C 6.383180 8.553850 4.252864 3.511101 7.366094 25 C 5.550318 7.747653 2.872025 4.834038 6.666316 26 C 4.033047 4.381699 4.429729 11.351781 4.666284 27 C 4.410495 4.497195 5.186514 11.519589 4.795887 28 C 5.496733 5.076206 6.536189 12.833777 5.645160 29 C 6.187094 5.530275 7.211453 13.924582 6.316134 30 C 5.924639 5.431930 6.692576 13.796222 6.217444 31 C 4.915983 4.876942 5.367366 12.576283 5.441659 32 H 2.101043 2.150995 6.362999 9.669757 1.081877 33 H 3.232435 2.148952 6.165715 12.293694 3.146896 34 H 3.250525 5.035939 1.919309 8.166144 4.392365 35 H 5.086707 6.132434 3.321743 10.948288 6.144973 36 H 6.905474 8.935603 3.350344 7.717358 8.205871 37 H 6.908112 9.115532 4.071607 5.636587 8.111175 38 H 8.098347 10.330631 5.835433 3.492691 9.137961 39 H 6.646695 8.705156 4.893261 3.494031 7.510431 40 H 5.144771 7.236136 2.526844 5.647951 6.238188 41 H 4.201646 4.566143 4.929026 10.711614 4.601338 42 H 7.135082 6.257126 8.284666 14.926327 7.142187 43 H 6.720017 6.100010 7.453917 14.709229 6.984454 44 H 3.260312 3.957348 4.086680 10.980091 4.117475 45 H 2.519629 4.186473 2.765483 9.224156 3.748902 46 H 5.648882 6.976227 2.993035 9.641692 6.680302 47 H 6.643922 7.930296 3.469898 10.544693 7.752355 48 H 6.092733 6.953706 4.180778 11.329873 6.997479 11 12 13 14 15 11 C 0.000000 12 C 2.524161 0.000000 13 C 3.387601 1.554305 0.000000 14 C 4.796987 2.544482 1.566258 0.000000 15 C 5.896923 3.919552 2.564494 1.534525 0.000000 16 C 5.453696 2.970556 2.523851 1.504287 2.480847 17 C 7.218558 4.793086 4.820359 3.915474 4.670622 18 C 6.680105 4.389381 4.272643 3.670929 4.346323 19 C 10.389008 8.973487 8.932015 8.921384 9.265114 20 C 7.396717 5.369680 5.285271 4.933761 5.478507 21 C 8.382456 6.410688 6.529470 6.145847 6.769218 22 C 9.263656 7.491060 7.596552 7.344464 7.885693 23 C 9.270066 7.684288 7.632323 7.544285 7.935461 24 C 8.387743 6.841589 6.601950 6.600104 6.873915 25 C 7.410173 5.643342 5.346646 5.237993 5.563064 26 C 3.313133 2.517728 1.525184 2.537948 2.999591 27 C 3.739484 3.586820 2.534275 3.622613 3.665685 28 C 4.404075 4.728234 3.809617 4.770503 4.658126 29 C 4.707241 5.087786 4.354328 5.126447 5.097488 30 C 4.369379 4.397954 3.851906 4.425407 4.639071 31 C 3.675049 3.112308 2.565121 3.128790 3.619090 32 H 3.131796 4.459568 5.222657 6.637383 7.644807 33 H 1.081099 2.859584 3.591692 4.871001 5.917368 34 H 4.395096 2.661373 1.924714 2.478799 3.076219 35 H 4.907803 2.736758 2.168422 1.093545 2.154814 36 H 8.138187 5.752124 5.879985 4.951592 5.668980 37 H 8.620976 6.561734 6.820110 6.311383 7.046393 38 H 10.098586 8.351165 8.557713 8.275211 8.864374 39 H 8.640304 7.299745 6.944032 7.076456 7.216303 40 H 6.864853 5.158501 4.631944 4.614931 4.791656 41 H 4.030316 3.826982 2.725012 3.861912 3.817694 42 H 5.539767 6.135920 5.438187 6.177215 6.061204 43 H 5.013908 5.078660 4.701401 5.100899 5.352096 44 H 2.721476 1.091234 2.189379 2.813311 4.225338 45 H 3.301034 1.091394 2.177973 2.732655 4.178880 46 H 6.081511 4.225951 2.787020 2.169866 1.092425 47 H 6.847764 4.712008 3.515809 2.172136 1.093073 48 H 5.879796 4.242456 2.832247 2.174922 1.092659 16 17 18 19 20 16 C 0.000000 17 C 2.433075 0.000000 18 C 2.229739 1.371873 0.000000 19 C 7.741281 6.611414 5.700029 0.000000 20 C 3.597332 2.535826 1.469489 4.230631 0.000000 21 C 4.722209 3.029268 2.502698 3.718065 1.402996 22 C 5.979030 4.406801 3.774370 2.452459 2.424835 23 C 6.328235 5.207105 4.270706 1.429332 2.801300 24 C 5.545847 4.943875 3.764541 2.452999 2.424972 25 C 4.162254 3.763379 2.486760 3.719240 1.402281 26 C 3.866063 6.249482 5.758912 10.297247 6.766715 27 C 4.873670 7.239192 6.555109 10.530386 7.371965 28 C 6.128525 8.532143 7.908086 11.865543 8.751946 29 C 6.580059 8.993335 8.556340 12.916659 9.551148 30 C 5.875673 8.223918 7.969288 12.737118 9.099889 31 C 4.534342 6.862347 6.617046 11.496355 7.771670 32 H 6.773357 7.950957 7.066106 8.916088 7.162787 33 H 5.731628 7.630844 7.226663 11.302736 8.091100 34 H 2.434929 4.184923 3.168990 7.104201 3.780036 35 H 2.119061 4.264045 4.332757 9.803660 5.702589 36 H 3.491793 1.080549 2.215738 6.607435 2.940519 37 H 4.827733 2.742489 2.729224 4.583550 2.162942 38 H 6.866368 5.070387 4.648405 2.674500 3.408216 39 H 6.188255 5.882790 4.634057 2.675864 3.408318 40 H 3.784893 4.034063 2.687491 4.593391 2.152165 41 H 4.889915 7.134973 6.275149 9.765420 6.905455 42 H 7.644269 10.059940 9.632723 13.934321 10.621435 43 H 6.521587 8.785748 8.672172 13.631953 9.877458 44 H 3.382581 5.144862 5.011764 9.887408 6.132514 45 H 2.556897 3.930812 3.541522 8.134065 4.486159 46 H 2.767735 4.796538 4.189323 8.577482 5.086294 47 H 2.689276 4.477701 4.392548 9.434189 5.579543 48 H 3.435811 5.704661 5.403096 10.244571 6.527005 21 22 23 24 25 21 C 0.000000 22 C 1.385256 0.000000 23 C 2.411822 1.402633 0.000000 24 C 2.789790 2.427502 1.401675 0.000000 25 C 2.415174 2.789888 2.411919 1.386290 0.000000 26 C 8.038458 9.080482 9.036865 7.929461 6.718649 27 C 8.703153 9.611816 9.368492 8.147577 7.062380 28 C 10.086492 10.995381 10.727693 9.484816 8.423906 29 C 10.849341 11.857805 11.716394 10.528090 9.385930 30 C 10.332508 11.440805 11.462252 10.368586 9.137655 31 C 8.978510 10.110568 10.193385 9.152138 7.889676 32 H 7.933881 8.385079 8.121195 7.361825 6.852491 33 H 9.104577 10.070402 10.133672 9.233784 8.176208 34 H 5.109092 6.003517 5.851045 4.734945 3.542914 35 H 6.803166 8.073447 8.403498 7.546888 6.171804 36 H 2.933500 4.253495 5.275434 5.287309 4.290336 37 H 1.085101 2.133270 3.389941 3.874649 3.403574 38 H 2.147478 1.084654 2.158918 3.409816 3.874512 39 H 3.874538 3.410107 2.158176 1.084756 2.148447 40 H 3.397152 3.874068 3.395227 2.143058 1.084204 41 H 8.254339 9.048487 8.673978 7.401186 6.417123 42 H 11.926622 12.924099 12.753814 11.544886 10.424544 43 H 11.063741 12.224166 12.328541 11.280647 10.017106 44 H 7.095150 8.253968 8.568949 7.793658 6.557656 45 H 5.424556 6.525551 6.826380 6.108923 4.919361 46 H 6.443313 7.431176 7.310735 6.153243 4.922231 47 H 6.777459 7.934255 8.089790 7.124434 5.811778 48 H 7.832414 8.936084 8.937316 7.824685 6.541856 26 27 28 29 30 26 C 0.000000 27 C 1.395872 0.000000 28 C 2.410280 1.386715 0.000000 29 C 2.829254 2.430425 1.386340 0.000000 30 C 2.445867 2.787272 2.383018 1.391449 0.000000 31 C 1.396827 2.381029 2.724337 2.396761 1.385587 32 H 5.637129 5.629214 6.451738 7.212526 7.219170 33 H 3.157473 3.679993 4.091719 4.085414 3.609467 34 H 3.197618 3.612419 4.997637 5.880742 5.637803 35 H 2.763987 4.041697 5.000023 5.057710 4.105111 36 H 7.303823 8.315519 9.603263 10.033871 9.219866 37 H 8.340343 9.146324 10.516726 11.165901 10.524585 38 H 10.058135 10.635126 12.020935 12.853910 12.390722 39 H 8.153370 8.186786 9.469764 10.605384 10.587690 40 H 5.901201 6.128227 7.466875 8.477881 8.321720 41 H 2.147328 1.082731 2.148438 3.405876 3.869917 42 H 3.913207 3.406925 2.148776 1.084150 2.164826 43 H 3.413123 3.871197 3.380900 2.164692 1.084456 44 H 2.742007 3.992598 4.932351 4.989124 4.053618 45 H 3.462837 4.491276 5.717109 6.140750 5.435505 46 H 3.324532 3.653832 4.734072 5.439751 5.223616 47 H 4.009396 4.727999 5.640339 5.962001 5.408624 48 H 2.668611 3.193746 3.929720 4.237448 3.849605 31 32 33 34 35 31 C 0.000000 32 H 6.480637 0.000000 33 H 3.107479 4.162830 0.000000 34 H 4.437270 5.024260 4.971105 0.000000 35 H 2.833693 7.123989 4.777369 3.481578 0.000000 36 H 7.860402 8.756223 8.555331 5.227417 5.207356 37 H 9.147176 8.386479 9.278233 5.636794 6.815633 38 H 11.044407 9.137668 10.909181 7.026563 8.941704 39 H 9.448495 7.418586 9.511055 5.023440 8.085488 40 H 7.133319 6.492246 7.591723 2.760510 5.631566 41 H 3.369516 5.291822 4.239754 3.171775 4.521378 42 H 3.390733 7.994624 4.852534 6.934742 6.064751 43 H 2.136374 8.006537 4.112840 6.559249 4.577845 44 H 2.807679 5.154898 2.681502 3.643069 2.558606 45 H 4.107192 4.598381 3.789349 2.555993 3.022279 46 H 4.249635 7.425352 6.255798 2.655201 3.062993 47 H 4.431234 8.601588 6.835932 3.884990 2.514737 48 H 3.067966 7.893087 5.740510 3.750685 2.475322 36 37 38 39 40 36 H 0.000000 37 H 2.315482 0.000000 38 H 4.714110 2.457599 0.000000 39 H 6.300955 4.959364 4.305363 0.000000 40 H 4.761930 4.300436 4.958703 2.472913 0.000000 41 H 8.212130 8.808382 10.093609 7.338723 5.438039 42 H 11.096519 12.249034 13.925527 11.580768 9.496168 43 H 9.732552 11.172665 13.142836 11.551903 9.242779 44 H 6.037079 7.105145 9.060611 8.309640 6.117421 45 H 4.837487 5.524997 7.343195 6.681072 4.609713 46 H 5.806760 6.878656 8.456511 6.380031 4.042958 47 H 5.366667 6.963198 8.863613 7.543304 5.154944 48 H 6.699908 8.111388 9.925233 8.090609 5.704769 41 42 43 44 45 41 H 0.000000 42 H 4.291315 0.000000 43 H 4.953920 2.522888 0.000000 44 H 4.477974 5.989332 4.532160 0.000000 45 H 4.567060 7.199913 6.086453 1.772390 0.000000 46 H 3.493625 6.394352 6.058823 4.766513 4.409394 47 H 4.896210 6.875691 5.988678 4.908684 4.824738 48 H 3.557288 5.133883 4.546202 4.415507 4.739343 46 47 48 46 H 0.000000 47 H 1.775453 0.000000 48 H 1.774567 1.771077 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2295890 0.0721866 0.0654909 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3118.9803428740 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-53453.chk" B after Tr= -0.017670 0.004695 -0.004642 Rot= 1.000000 -0.000130 -0.000139 0.000455 Ang= -0.06 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 3731 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 3731 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= 40737675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1884. Iteration 1 A*A^-1 deviation from orthogonality is 1.73D-15 for 1335 710. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1884. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3139 1510. Error on total polarization charges = 0.00935 SCF Done: E(RAPF) = -1794.20711743 A.U. after 9 cycles NFock= 9 Conv=0.56D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000071224 0.000158333 0.000111270 2 9 -0.000008913 -0.000009316 -0.000016581 3 9 0.000010762 -0.000006072 0.000010124 4 8 -0.000104499 -0.000207771 0.000294973 5 7 0.000184062 0.000143332 0.000069777 6 7 0.000029812 -0.000201003 0.000129147 7 7 -0.000021382 0.000090416 -0.000130734 8 7 0.000016593 0.000038448 -0.000127020 9 7 -0.000027795 -0.000112411 0.000068273 10 6 -0.000277481 -0.000045805 -0.000058462 11 6 0.000151351 0.000063461 -0.000033976 12 6 -0.000035781 -0.000047006 0.000038263 13 6 -0.000051672 0.000013021 0.000138412 14 6 -0.000132869 0.000060139 0.000006230 15 6 0.000079863 0.000067638 -0.000020571 16 6 0.000404490 -0.000169232 -0.000071104 17 6 -0.000070947 -0.000165713 0.000006077 18 6 -0.000042365 0.000167598 0.000006924 19 6 0.000060167 0.000209402 -0.000152167 20 6 -0.000087912 0.000033385 0.000056936 21 6 -0.000007970 0.000001705 0.000097662 22 6 -0.000086673 0.000021325 0.000044114 23 6 -0.000034687 -0.000082694 0.000045159 24 6 0.000041111 -0.000023561 -0.000079245 25 6 0.000144976 -0.000057538 -0.000028051 26 6 0.000041841 -0.000018780 0.000074226 27 6 -0.000026448 -0.000016064 -0.000008395 28 6 0.000042288 -0.000040456 0.000003947 29 6 -0.000069592 0.000056471 0.000019414 30 6 0.000028917 0.000002738 -0.000051502 31 6 -0.000008180 -0.000126000 0.000037477 32 1 -0.000025970 -0.000007919 -0.000005758 33 1 0.000030257 0.000031797 0.000035631 34 1 -0.000100295 0.000252027 -0.000432785 35 1 -0.000009941 -0.000048532 -0.000037927 36 1 0.000007324 -0.000010418 0.000021416 37 1 0.000011769 -0.000011090 0.000011127 38 1 -0.000032161 0.000010361 0.000004555 39 1 0.000007727 -0.000007151 -0.000027430 40 1 0.000001944 0.000013857 -0.000001192 41 1 0.000020596 -0.000008919 -0.000009950 42 1 -0.000000897 0.000002386 -0.000007269 43 1 0.000000354 -0.000001053 0.000011044 44 1 0.000003044 -0.000029021 0.000033056 45 1 0.000004366 -0.000021250 -0.000050970 46 1 -0.000007010 -0.000006493 0.000014019 47 1 0.000015598 0.000034767 0.000007234 48 1 0.000003452 0.000008662 -0.000045400 ------------------------------------------------------------------- Cartesian Forces: Max 0.000432785 RMS 0.000093625 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000474081 RMS 0.000069406 Search for a local minimum. Step number 12 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-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= -3.30D-06 DEPred=-7.92D-06 R= 4.17D-01 Trust test= 4.17D-01 RLast= 3.50D-02 DXMaxT set to 7.08D-02 ITU= 0 0 1 1 -1 1 -1 1 -1 -1 1 0 Eigenvalues --- 0.00250 0.00302 0.00328 0.00713 0.00853 Eigenvalues --- 0.00925 0.01165 0.01278 0.01555 0.01621 Eigenvalues --- 0.01789 0.01820 0.02041 0.02057 0.02067 Eigenvalues --- 0.02129 0.02138 0.02142 0.02173 0.02174 Eigenvalues --- 0.02185 0.02198 0.02203 0.02210 0.02225 Eigenvalues --- 0.02229 0.02236 0.02245 0.02255 0.02260 Eigenvalues --- 0.02314 0.02413 0.02478 0.02509 0.02988 Eigenvalues --- 0.03215 0.04477 0.04506 0.04987 0.05367 Eigenvalues --- 0.05523 0.05603 0.05748 0.05840 0.05997 Eigenvalues --- 0.06898 0.08018 0.08437 0.09604 0.12718 Eigenvalues --- 0.15417 0.15694 0.15907 0.15994 0.15999 Eigenvalues --- 0.15999 0.16000 0.16000 0.16000 0.16003 Eigenvalues --- 0.16005 0.16020 0.16123 0.16868 0.18173 Eigenvalues --- 0.18948 0.19472 0.20688 0.21892 0.22039 Eigenvalues --- 0.22350 0.22840 0.23256 0.23309 0.23631 Eigenvalues --- 0.23925 0.24411 0.24588 0.24948 0.24991 Eigenvalues --- 0.25006 0.25060 0.25155 0.25468 0.25853 Eigenvalues --- 0.27122 0.27455 0.29091 0.29903 0.30120 Eigenvalues --- 0.30998 0.32459 0.33375 0.34359 0.34441 Eigenvalues --- 0.34528 0.34586 0.34642 0.34792 0.35321 Eigenvalues --- 0.35414 0.35425 0.35448 0.35482 0.35492 Eigenvalues --- 0.35668 0.35789 0.35842 0.35948 0.36062 Eigenvalues --- 0.38468 0.38826 0.40880 0.41607 0.42334 Eigenvalues --- 0.42842 0.43095 0.45339 0.45636 0.46066 Eigenvalues --- 0.46647 0.46743 0.46878 0.47334 0.47608 Eigenvalues --- 0.47815 0.47989 0.48822 0.50445 0.52047 Eigenvalues --- 0.52858 0.54069 0.55085 0.57798 0.59231 Eigenvalues --- 0.63224 0.63778 1.25811 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 12 11 10 9 8 7 6 5 4 3 RFO step: Lambda=-6.12732569D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.71757 1.30092 -1.16504 -0.34263 0.16898 RFO-DIIS coefs: 0.55822 -0.09378 -0.09276 -0.03451 -0.01696 Iteration 1 RMS(Cart)= 0.00436557 RMS(Int)= 0.00000388 Iteration 2 RMS(Cart)= 0.00000714 RMS(Int)= 0.00000030 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000030 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28323 0.00016 -0.00002 0.00039 0.00037 3.28360 R2 3.24077 -0.00000 0.00003 -0.00001 0.00002 3.24080 R3 2.56041 -0.00000 0.00002 -0.00002 0.00000 2.56041 R4 2.54001 0.00001 -0.00005 0.00002 -0.00003 2.53999 R5 2.65224 -0.00022 0.00019 -0.00049 -0.00030 2.65194 R6 1.84788 -0.00047 0.00007 -0.00058 -0.00051 1.84737 R7 2.55184 -0.00007 -0.00013 0.00013 0.00001 2.55185 R8 2.54362 0.00012 0.00011 -0.00001 0.00010 2.54371 R9 2.73182 0.00010 -0.00005 0.00013 0.00008 2.73189 R10 2.49782 -0.00006 -0.00002 -0.00003 -0.00005 2.49776 R11 2.56645 0.00006 -0.00000 0.00004 0.00004 2.56649 R12 2.49803 -0.00016 -0.00019 0.00007 -0.00011 2.49792 R13 2.46591 -0.00009 -0.00007 -0.00006 -0.00013 2.46579 R14 2.60497 0.00009 -0.00011 0.00024 0.00013 2.60510 R15 2.19781 0.00007 -0.00001 0.00003 0.00002 2.19782 R16 2.04445 -0.00003 -0.00005 0.00003 -0.00003 2.04443 R17 2.04298 -0.00003 -0.00000 -0.00004 -0.00004 2.04295 R18 2.93721 -0.00001 -0.00004 0.00000 -0.00004 2.93717 R19 2.06213 -0.00003 0.00002 -0.00002 -0.00000 2.06213 R20 2.06244 -0.00004 0.00005 -0.00012 -0.00007 2.06237 R21 2.95980 -0.00024 -0.00019 -0.00017 -0.00036 2.95944 R22 2.88218 -0.00011 0.00005 -0.00028 -0.00023 2.88195 R23 2.89983 -0.00006 0.00005 -0.00015 -0.00010 2.89974 R24 2.84269 -0.00003 -0.00035 0.00044 0.00008 2.84278 R25 2.06650 -0.00001 0.00005 -0.00007 -0.00002 2.06648 R26 2.06438 0.00000 -0.00001 0.00001 -0.00000 2.06438 R27 2.06561 -0.00003 0.00004 -0.00008 -0.00004 2.06557 R28 2.06483 0.00005 -0.00005 0.00012 0.00008 2.06491 R29 2.59246 0.00000 0.00006 -0.00009 -0.00003 2.59243 R30 2.04194 0.00002 -0.00003 0.00006 0.00003 2.04197 R31 2.77693 0.00002 0.00001 0.00001 0.00002 2.77695 R32 2.70105 -0.00007 0.00006 -0.00013 -0.00007 2.70097 R33 2.65128 0.00007 -0.00008 0.00015 0.00007 2.65135 R34 2.64993 0.00014 -0.00011 0.00028 0.00016 2.65009 R35 2.61776 -0.00005 0.00006 -0.00014 -0.00007 2.61768 R36 2.05054 -0.00001 0.00001 -0.00001 -0.00000 2.05054 R37 2.65059 0.00011 -0.00010 0.00023 0.00012 2.65072 R38 2.04970 0.00001 -0.00002 0.00004 0.00002 2.04972 R39 2.64878 0.00006 -0.00006 0.00014 0.00008 2.64886 R40 2.61971 -0.00006 0.00006 -0.00015 -0.00009 2.61962 R41 2.04989 0.00002 -0.00003 0.00006 0.00004 2.04993 R42 2.04885 0.00000 0.00000 0.00001 0.00001 2.04886 R43 2.63782 0.00002 -0.00002 0.00004 0.00002 2.63783 R44 2.63962 -0.00006 0.00003 -0.00010 -0.00008 2.63954 R45 2.62051 -0.00001 -0.00003 0.00003 0.00001 2.62052 R46 2.04607 0.00002 -0.00001 0.00003 0.00002 2.04609 R47 2.61980 0.00006 -0.00002 0.00009 0.00007 2.61988 R48 2.62946 -0.00004 0.00000 -0.00004 -0.00004 2.62942 R49 2.04875 0.00001 -0.00001 0.00001 0.00001 2.04875 R50 2.61838 0.00002 0.00001 0.00002 0.00002 2.61840 R51 2.04933 -0.00001 0.00000 -0.00001 -0.00000 2.04932 A1 1.56412 0.00001 -0.00029 0.00038 0.00008 1.56421 A2 1.85836 -0.00034 0.00096 -0.00214 -0.00118 1.85719 A3 1.91314 0.00010 0.00022 -0.00008 0.00014 1.91328 A4 2.11131 -0.00021 -0.00028 -0.00020 -0.00048 2.11083 A5 2.25834 0.00010 0.00006 0.00026 0.00032 2.25866 A6 1.78780 -0.00019 -0.00047 0.00020 -0.00027 1.78753 A7 1.78507 -0.00012 -0.00037 0.00021 -0.00015 1.78492 A8 1.96109 -0.00005 -0.00013 0.00013 -0.00001 1.96108 A9 2.01020 0.00020 0.00054 -0.00025 0.00029 2.01049 A10 2.12157 -0.00011 -0.00027 0.00011 -0.00016 2.12142 A11 2.15138 -0.00009 -0.00027 0.00014 -0.00013 2.15125 A12 1.92856 0.00000 0.00008 -0.00009 -0.00000 1.92855 A13 2.14602 0.00003 0.00007 0.00003 0.00010 2.14611 A14 2.20857 -0.00003 -0.00015 0.00005 -0.00010 2.20847 A15 1.96923 0.00004 0.00020 -0.00015 0.00004 1.96927 A16 1.89819 0.00002 0.00010 0.00037 0.00048 1.89866 A17 1.85802 -0.00002 -0.00029 -0.00003 -0.00032 1.85769 A18 1.92819 0.00002 0.00006 0.00018 0.00024 1.92844 A19 1.91240 -0.00007 -0.00016 -0.00025 -0.00041 1.91199 A20 1.89529 0.00000 0.00008 -0.00013 -0.00005 1.89524 A21 1.91776 0.00000 -0.00033 0.00043 0.00010 1.91786 A22 1.92672 -0.00009 -0.00019 -0.00046 -0.00065 1.92607 A23 1.87200 -0.00001 0.00045 -0.00083 -0.00038 1.87161 A24 1.90680 0.00000 -0.00015 0.00031 0.00016 1.90696 A25 1.91433 0.00012 0.00023 0.00042 0.00065 1.91498 A26 1.92605 -0.00002 -0.00001 0.00013 0.00012 1.92618 A27 1.94760 -0.00005 0.00018 -0.00066 -0.00048 1.94712 A28 1.92939 -0.00022 -0.00090 0.00040 -0.00050 1.92889 A29 1.88327 0.00011 0.00031 0.00010 0.00040 1.88367 A30 1.91018 0.00018 -0.00007 0.00033 0.00025 1.91044 A31 1.90240 -0.00006 0.00031 -0.00034 -0.00004 1.90236 A32 1.88976 0.00005 0.00020 0.00019 0.00039 1.89015 A33 1.92414 -0.00000 0.00007 -0.00015 -0.00008 1.92406 A34 1.92660 -0.00004 0.00007 -0.00019 -0.00012 1.92649 A35 1.93089 0.00002 -0.00009 0.00021 0.00012 1.93101 A36 1.89644 0.00001 -0.00001 0.00002 0.00001 1.89645 A37 1.89558 0.00000 -0.00004 0.00008 0.00004 1.89562 A38 1.88929 0.00001 -0.00000 0.00003 0.00003 1.88932 A39 1.98183 0.00001 0.00032 -0.00043 -0.00012 1.98171 A40 2.14320 -0.00004 0.00011 -0.00037 -0.00026 2.14293 A41 2.15779 0.00003 -0.00039 0.00082 0.00043 2.15822 A42 1.92828 -0.00005 0.00022 -0.00037 -0.00015 1.92812 A43 2.10568 0.00005 -0.00009 0.00032 0.00023 2.10591 A44 2.24891 0.00001 -0.00011 0.00008 -0.00003 2.24889 A45 1.98938 0.00008 -0.00010 0.00027 0.00017 1.98956 A46 2.08873 -0.00003 0.00001 -0.00009 -0.00008 2.08866 A47 2.20498 -0.00005 0.00009 -0.00020 -0.00011 2.20487 A48 2.11525 0.00003 0.00004 0.00003 0.00007 2.11532 A49 2.09371 -0.00007 0.00003 -0.00019 -0.00015 2.09356 A50 2.07423 0.00003 -0.00007 0.00016 0.00008 2.07431 A51 2.10901 -0.00003 0.00004 -0.00010 -0.00006 2.10895 A52 2.09822 0.00003 -0.00008 0.00017 0.00008 2.09831 A53 2.07580 -0.00000 0.00004 -0.00006 -0.00002 2.07577 A54 2.09070 -0.00002 0.00006 -0.00010 -0.00004 2.09066 A55 2.09968 -0.00002 0.00006 -0.00014 -0.00008 2.09960 A56 2.09276 0.00005 -0.00012 0.00024 0.00012 2.09288 A57 2.09421 -0.00000 0.00006 -0.00008 -0.00002 2.09419 A58 2.09614 -0.00007 0.00006 -0.00017 -0.00010 2.09604 A59 2.09283 0.00007 -0.00012 0.00025 0.00013 2.09295 A60 2.09075 -0.00005 0.00008 -0.00018 -0.00009 2.09066 A61 2.09282 0.00005 -0.00012 0.00022 0.00010 2.09293 A62 2.09960 0.00000 0.00003 -0.00004 -0.00001 2.09959 A63 2.10881 -0.00000 0.00001 -0.00003 -0.00001 2.10880 A64 2.08288 -0.00000 -0.00010 0.00008 -0.00002 2.08285 A65 2.09147 0.00000 0.00008 -0.00005 0.00003 2.09150 A66 2.09954 0.00000 -0.00004 0.00007 0.00002 2.09956 A67 2.14170 -0.00001 0.00003 -0.00007 -0.00004 2.14166 A68 2.04185 0.00001 0.00001 0.00002 0.00003 2.04187 A69 2.09509 0.00000 -0.00000 -0.00000 -0.00000 2.09509 A70 2.08635 0.00002 0.00002 0.00003 0.00005 2.08640 A71 2.10174 -0.00002 -0.00001 -0.00003 -0.00005 2.10169 A72 2.07019 -0.00001 0.00001 -0.00002 -0.00001 2.07017 A73 2.07615 0.00003 -0.00002 0.00006 0.00004 2.07619 A74 2.13685 -0.00002 0.00001 -0.00004 -0.00003 2.13682 A75 2.06227 -0.00000 0.00001 -0.00001 0.00000 2.06227 A76 2.10091 0.00000 -0.00002 0.00001 -0.00001 2.10090 A77 2.12001 0.00000 0.00002 -0.00001 0.00001 2.12002 A78 2.08261 0.00001 -0.00001 0.00002 0.00001 2.08262 A79 2.11935 0.00001 0.00001 0.00004 0.00005 2.11940 A80 2.08122 -0.00001 -0.00000 -0.00006 -0.00006 2.08116 A81 2.08338 0.00001 0.00003 -0.00000 0.00003 2.08341 A82 2.05210 -0.00002 -0.00001 -0.00001 -0.00002 2.05208 A83 2.14770 0.00001 -0.00002 0.00001 -0.00001 2.14770 A84 3.14224 -0.00011 -0.00110 -0.00012 -0.00121 3.14102 A85 3.13970 0.00018 0.00241 0.00131 0.00372 3.14342 D1 0.00227 -0.00007 -0.00130 -0.00096 -0.00226 0.00001 D2 3.11571 -0.00001 -0.00003 -0.00017 -0.00020 3.11551 D3 0.00500 0.00009 0.00086 0.00180 0.00266 0.00766 D4 -3.11173 0.00002 0.00049 0.00018 0.00067 -3.11106 D5 1.26921 -0.00003 -0.00116 0.00129 0.00013 1.26934 D6 -0.83500 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-0.00046 0.00046 -0.00000 0.00234 D25 3.13373 -0.00002 -0.00023 -0.00018 -0.00041 3.13332 D26 -0.00892 0.00003 0.00136 -0.00017 0.00119 -0.00773 D27 -3.12210 -0.00003 0.00007 -0.00094 -0.00087 -3.12297 D28 0.01304 0.00004 -0.00069 0.00163 0.00093 0.01398 D29 3.14117 0.00001 -0.00054 0.00040 -0.00014 3.14104 D30 0.92328 -0.00000 -0.00243 -0.00079 -0.00322 0.92006 D31 3.03948 -0.00011 -0.00296 -0.00089 -0.00385 3.03563 D32 -1.13046 -0.00005 -0.00292 -0.00028 -0.00320 -1.13366 D33 3.05225 0.00007 -0.00211 -0.00028 -0.00239 3.04985 D34 -1.11473 -0.00004 -0.00265 -0.00038 -0.00303 -1.11776 D35 0.99851 0.00002 -0.00260 0.00023 -0.00237 0.99613 D36 -1.14348 0.00004 -0.00208 -0.00049 -0.00256 -1.14604 D37 0.97272 -0.00006 -0.00261 -0.00059 -0.00320 0.96952 D38 3.08596 -0.00001 -0.00257 0.00002 -0.00254 3.08342 D39 -1.05512 -0.00002 -0.00086 0.00042 -0.00044 -1.05556 D40 1.07505 0.00001 -0.00146 0.00066 -0.00080 1.07425 D41 3.13855 0.00001 -0.00154 0.00118 -0.00037 3.13818 D42 3.11731 0.00003 -0.00024 -0.00002 -0.00026 3.11705 D43 -1.03571 0.00006 -0.00084 0.00022 -0.00062 -1.03633 D44 1.02779 0.00006 -0.00092 0.00073 -0.00019 1.02760 D45 1.01121 -0.00011 -0.00043 -0.00081 -0.00124 1.00997 D46 3.14138 -0.00007 -0.00103 -0.00057 -0.00160 3.13978 D47 -1.07830 -0.00007 -0.00111 -0.00006 -0.00117 -1.07947 D48 -0.01083 -0.00008 -0.00176 -0.00002 -0.00178 -0.01261 D49 -3.13717 -0.00011 -0.00166 -0.00103 -0.00269 -3.13986 D50 2.07125 -0.00002 -0.00177 0.00025 -0.00152 2.06973 D51 -1.05509 -0.00006 -0.00167 -0.00077 -0.00244 -1.05752 D52 -2.11035 0.00005 -0.00181 0.00098 -0.00083 -2.11118 D53 1.04650 0.00001 -0.00170 -0.00004 -0.00174 1.04476 D54 1.00581 -0.00007 -0.00081 0.00135 0.00054 1.00635 D55 3.10116 -0.00008 -0.00074 0.00117 0.00043 3.10159 D56 -1.09123 -0.00009 -0.00075 0.00122 0.00046 -1.09077 D57 -1.13539 0.00012 0.00026 0.00107 0.00132 -1.13407 D58 0.95996 0.00011 0.00033 0.00088 0.00121 0.96117 D59 3.05076 0.00011 0.00032 0.00093 0.00124 3.05200 D60 3.08399 -0.00001 -0.00013 0.00085 0.00072 3.08472 D61 -1.10384 -0.00002 -0.00005 0.00066 0.00061 -1.10323 D62 0.98696 -0.00002 -0.00007 0.00071 0.00065 0.98760 D63 2.36696 0.00001 0.00082 -0.00148 -0.00066 2.36630 D64 -0.80562 0.00008 0.00224 -0.00064 0.00160 -0.80403 D65 -1.76422 -0.00008 0.00040 -0.00183 -0.00143 -1.76565 D66 1.34638 -0.00002 0.00182 -0.00098 0.00083 1.34721 D67 0.30743 -0.00003 0.00085 -0.00194 -0.00110 0.30633 D68 -2.86515 0.00004 0.00226 -0.00110 0.00116 -2.86399 D69 -0.01108 -0.00009 -0.00030 -0.00231 -0.00261 -0.01369 D70 -3.13815 -0.00006 -0.00046 -0.00099 -0.00145 -3.13961 D71 3.10304 -0.00001 0.00011 -0.00051 -0.00041 3.10264 D72 -0.02403 0.00002 -0.00006 0.00080 0.00075 -0.02328 D73 2.86371 0.00003 -0.00023 0.00120 0.00097 2.86468 D74 -0.27932 0.00003 -0.00019 0.00111 0.00092 -0.27840 D75 -0.29315 -0.00000 -0.00006 -0.00018 -0.00025 -0.29340 D76 2.84700 -0.00000 -0.00002 -0.00027 -0.00029 2.84671 D77 3.12972 -0.00000 0.00000 -0.00014 -0.00014 3.12958 D78 -0.03120 0.00000 -0.00006 -0.00001 -0.00007 -0.03128 D79 -0.01045 -0.00000 -0.00004 -0.00006 -0.00010 -0.01054 D80 3.11181 0.00000 -0.00010 0.00008 -0.00003 3.11179 D81 -3.13290 0.00000 0.00002 0.00012 0.00014 -3.13276 D82 0.00020 0.00001 0.00008 0.00014 0.00022 0.00042 D83 0.00729 0.00000 0.00006 0.00003 0.00009 0.00738 D84 3.14038 0.00001 0.00012 0.00005 0.00017 3.14056 D85 0.00633 0.00000 0.00003 0.00004 0.00007 0.00641 D86 3.13831 0.00000 -0.00006 0.00010 0.00004 3.13835 D87 -3.11617 -0.00000 0.00010 -0.00009 0.00000 -3.11617 D88 0.01580 -0.00000 0.00001 -0.00004 -0.00003 0.01577 D89 3.13923 -0.00001 -0.00015 0.00008 -0.00007 3.13916 D90 0.00106 -0.00000 -0.00004 -0.00001 -0.00005 0.00101 D91 0.00722 -0.00001 -0.00007 0.00003 -0.00004 0.00718 D92 -3.13096 -0.00000 0.00005 -0.00006 -0.00001 -3.13097 D93 3.14085 0.00001 0.00017 -0.00010 0.00007 3.14092 D94 0.00282 0.00000 0.00005 -0.00002 0.00003 0.00285 D95 -0.00417 0.00000 0.00006 -0.00002 0.00004 -0.00412 D96 3.14099 0.00000 -0.00006 0.00007 0.00000 3.14099 D97 -0.00007 -0.00000 -0.00007 0.00000 -0.00007 -0.00014 D98 -3.13313 -0.00001 -0.00013 -0.00001 -0.00015 -3.13328 D99 3.13794 -0.00000 0.00005 -0.00008 -0.00003 3.13792 D100 0.00488 -0.00000 -0.00001 -0.00010 -0.00010 0.00478 D101 -3.12766 -0.00001 0.00013 -0.00046 -0.00034 -3.12800 D102 0.01337 -0.00002 -0.00002 -0.00046 -0.00048 0.01288 D103 -0.00048 0.00002 0.00003 0.00050 0.00052 0.00005 D104 3.14055 0.00002 -0.00012 0.00049 0.00038 3.14093 D105 -0.01182 0.00001 -0.00035 0.00095 0.00059 -0.01123 D106 3.12795 0.00001 -0.00004 0.00031 0.00027 3.12822 D107 -3.13863 -0.00003 -0.00025 -0.00004 -0.00029 -3.13892 D108 0.00114 -0.00003 0.00006 -0.00068 -0.00062 0.00052 D109 3.14129 -0.00001 0.00002 -0.00021 -0.00019 3.14110 D110 -0.00044 -0.00001 -0.00012 0.00003 -0.00009 -0.00053 D111 0.00027 -0.00000 0.00016 -0.00020 -0.00004 0.00022 D112 -3.14146 0.00000 0.00003 0.00003 0.00006 -3.14140 D113 -3.14101 -0.00001 -0.00002 -0.00017 -0.00019 -3.14119 D114 0.00013 0.00000 -0.00007 0.00012 0.00005 0.00018 D115 0.00072 -0.00001 0.00011 -0.00040 -0.00029 0.00044 D116 -3.14132 -0.00000 0.00006 -0.00011 -0.00006 -3.14138 D117 -0.00008 0.00001 -0.00002 0.00023 0.00021 0.00013 D118 -3.14092 0.00001 0.00001 0.00020 0.00021 -3.14071 D119 -3.14121 -0.00000 0.00003 -0.00006 -0.00003 -3.14124 D120 0.00113 0.00000 0.00007 -0.00009 -0.00003 0.00110 D121 3.13892 0.00001 0.00025 -0.00031 -0.00006 3.13886 D122 -0.00087 0.00001 -0.00006 0.00032 0.00025 -0.00062 D123 -0.00340 0.00001 0.00021 -0.00028 -0.00007 -0.00347 D124 3.13999 0.00001 -0.00009 0.00035 0.00025 3.14024 Item Value Threshold Converged? Maximum Force 0.000474 0.000002 NO RMS Force 0.000069 0.000001 NO Maximum Displacement 0.023466 0.000006 NO RMS Displacement 0.004366 0.000004 NO Predicted change in Energy=-2.994343D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.967193 7.971140 6.694115 2 9 0 -2.000703 10.815385 2.790886 3 9 0 2.383718 9.356075 -0.047608 4 8 0 1.083477 8.429341 4.472656 5 7 0 1.113614 11.207865 5.094568 6 7 0 2.116991 10.935853 5.956408 7 7 0 2.698209 12.630382 4.574178 8 7 0 -0.488254 7.381940 6.491784 9 7 0 3.766699 4.208410 11.977383 10 6 0 3.040208 11.813642 5.603979 11 6 0 1.478019 12.215737 4.280123 12 6 0 -0.110088 10.438331 5.111695 13 6 0 -0.054513 9.196234 4.179007 14 6 0 -1.352566 8.342819 4.377295 15 6 0 -1.368628 7.117754 3.453407 16 6 0 -1.474697 7.893401 5.807722 17 6 0 -2.185124 7.270834 8.050217 18 6 0 -0.863869 7.029826 7.770593 19 6 0 2.982763 4.690176 11.266045 20 6 0 0.124617 6.436364 8.681704 21 6 0 -0.109245 6.368527 10.063448 22 6 0 0.821623 5.794697 10.913761 23 6 0 2.017950 5.280510 10.392246 24 6 0 2.267112 5.350317 9.014620 25 6 0 1.326571 5.923492 8.172881 26 6 0 0.067096 9.647751 2.727403 27 6 0 1.183570 9.289927 1.969822 28 6 0 1.296375 9.716913 0.655309 29 6 0 0.330449 10.500189 0.042519 30 6 0 -0.788085 10.864470 0.785657 31 6 0 -0.898692 10.437411 2.099152 32 1 0 3.992451 11.869408 6.114423 33 1 0 0.831697 12.612390 3.509624 34 1 0 0.906990 7.989503 5.327684 35 1 0 -2.211665 8.977245 4.142210 36 1 0 -2.736006 7.059018 8.955359 37 1 0 -1.019247 6.783384 10.484433 38 1 0 0.633236 5.749557 11.980988 39 1 0 3.192544 4.953166 8.611404 40 1 0 1.515077 5.970921 7.106240 41 1 0 1.958061 8.678943 2.416134 42 1 0 0.452644 10.815183 -0.987644 43 1 0 -1.576173 11.475156 0.359016 44 1 0 -0.939028 11.090099 4.830909 45 1 0 -0.256557 10.114034 6.143412 46 1 0 -0.486558 6.498409 3.631608 47 1 0 -2.261915 6.514910 3.636099 48 1 0 -1.372312 7.425976 2.405084 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.925346 0.000000 3 F 8.717863 5.423079 0.000000 4 O 4.642494 4.246613 4.793981 0.000000 5 N 5.448663 3.893580 5.611085 2.847434 0.000000 6 N 5.931497 5.195233 6.214101 3.090675 1.350379 7 N 7.635408 5.343607 5.672821 4.501824 2.192100 8 N 2.556019 5.269980 7.410067 2.764826 4.376745 9 N 9.349671 12.700661 13.153384 9.018696 10.168794 10 C 7.214020 5.858396 6.197665 4.069667 2.082842 11 C 6.603323 4.034888 5.265664 3.811762 1.346075 12 C 4.093182 3.017077 5.831703 2.422604 1.445656 13 C 4.038604 2.887245 4.882090 1.403344 2.499887 14 C 2.848302 3.008381 5.879309 2.439443 3.847728 15 C 3.712932 3.809321 5.598866 2.961747 5.058058 16 C 1.737607 4.232726 7.163217 2.934943 4.265398 17 C 1.714955 6.344952 9.528764 4.982453 5.926023 18 C 2.543392 6.357698 8.779666 4.077645 5.341120 19 C 8.189581 11.583671 12.252682 7.983657 9.168485 20 C 3.983131 7.641632 9.477824 4.754730 6.050858 21 C 4.699855 8.731684 10.833917 6.076717 7.043035 22 C 6.074327 9.957607 11.630786 6.964033 7.953028 23 C 6.765154 10.225707 11.213143 6.769781 8.001047 24 C 6.296936 9.317515 9.908768 5.613450 7.142005 25 C 4.981567 7.997952 8.970877 4.475493 6.119310 26 C 5.268087 2.375540 3.626638 2.358699 3.022024 27 C 6.425494 3.625019 2.348352 2.648547 3.667072 28 C 7.595585 4.078977 1.344103 4.034266 4.686508 29 C 7.843103 3.617615 2.352240 4.947886 5.161139 30 C 6.930350 2.343885 3.609698 4.798599 4.722404 31 C 5.610247 1.354913 4.068426 3.687121 3.689918 32 H 7.998074 6.933597 6.846568 4.794955 3.124971 33 H 6.790711 3.430497 5.066188 4.299852 2.136402 34 H 4.108134 4.782848 5.739513 0.977588 3.233403 35 H 2.845223 2.291143 6.230220 3.356687 4.115839 36 H 2.449211 7.256148 10.608557 6.046558 6.851147 37 H 4.423999 8.741336 11.363222 6.578153 7.292173 38 H 6.771229 10.819345 12.679049 7.984924 8.800379 39 H 7.122255 9.757759 9.747733 5.801827 7.470699 40 H 4.925592 7.379148 7.961869 3.628481 5.624374 41 H 6.562029 4.514049 2.590313 2.248662 3.779226 42 H 8.876559 4.505131 2.596481 5.992084 6.130611 43 H 7.372011 2.555292 4.509610 5.768254 5.452692 44 H 4.160877 2.316100 6.152026 3.361325 2.072855 45 H 3.498974 3.843614 6.773056 2.724942 2.043015 46 H 4.207307 4.651422 5.471871 2.626950 5.184572 47 H 3.459694 4.390524 6.574483 3.944176 5.961976 48 H 4.608323 3.468690 4.883518 3.363405 5.264584 6 7 8 9 10 6 N 0.000000 7 N 2.262699 0.000000 8 N 4.438944 6.432489 0.000000 9 N 9.177808 11.264046 7.633329 0.000000 10 C 1.321760 1.358130 5.733954 9.949253 0.000000 11 C 2.203706 1.321841 5.667739 11.340333 2.086794 12 C 2.433300 3.602853 3.374786 10.048834 3.472490 13 C 3.301645 4.418939 2.971318 10.014725 4.296356 14 C 4.610341 5.901757 2.478182 10.052938 5.731302 15 C 5.743904 6.941496 3.174364 10.367933 6.790741 16 C 4.709442 6.432245 1.304839 8.894724 5.982823 17 C 6.026989 8.040806 2.306605 7.760494 7.343384 18 C 5.237733 7.366933 1.378559 6.862917 6.543771 19 C 8.243196 10.387923 6.487459 1.163038 9.099784 20 C 5.625139 7.865177 2.462818 5.393518 6.847495 21 C 6.533328 8.787759 3.731948 4.832411 7.710719 22 C 7.258430 9.509915 4.877397 3.510138 8.327281 23 C 7.188141 9.398579 5.090253 2.592331 8.164210 24 C 6.369726 8.538309 4.252557 3.511506 7.348790 25 C 5.537262 7.733979 2.871715 4.834250 6.650540 26 C 4.035809 4.385137 4.428643 11.350578 4.669601 27 C 4.412846 4.498383 5.184935 11.517189 4.798264 28 C 5.500988 5.080451 6.534633 12.831035 5.650360 29 C 6.193191 5.538948 7.210185 13.922474 6.324380 30 C 5.931377 5.442939 6.691621 13.795069 6.226796 31 C 4.921505 4.885957 5.366524 12.575603 5.449106 32 H 2.100915 2.150929 6.352676 9.649672 1.081864 33 H 3.232570 2.148829 6.163859 12.285930 3.146719 34 H 3.246595 5.031303 1.915977 8.166585 4.387597 35 H 5.085737 6.135053 3.321993 10.948633 6.145249 36 H 6.897473 8.931156 3.350503 7.716461 8.197734 37 H 6.897971 9.107030 4.072036 5.636016 8.099476 38 H 8.086702 10.318464 5.835561 3.491953 9.123206 39 H 6.633126 8.688107 4.892853 3.494872 7.492259 40 H 5.131760 7.222158 2.526235 5.648388 6.222556 41 H 4.201481 4.562768 4.927230 10.708610 4.599972 42 H 7.141742 6.266688 8.283374 14.923952 7.151357 43 H 6.727637 6.113304 7.453109 14.708444 6.995369 44 H 3.260337 3.958268 4.088049 10.980602 4.117702 45 H 2.518747 4.186305 2.763944 9.224869 3.748108 46 H 5.645713 6.973685 2.993532 9.642938 6.676828 47 H 6.641038 7.929807 3.471679 10.547092 7.749944 48 H 6.091500 6.954133 4.181461 11.330979 6.996777 11 12 13 14 15 11 C 0.000000 12 C 2.524434 0.000000 13 C 3.387666 1.554285 0.000000 14 C 4.798035 2.544458 1.566070 0.000000 15 C 5.897143 3.919193 2.563878 1.534475 0.000000 16 C 5.452951 2.970401 2.523293 1.504332 2.481064 17 C 7.216945 4.793091 4.820055 3.915695 4.671270 18 C 6.675440 4.388147 4.271752 3.671137 4.347482 19 C 10.377930 8.971233 8.930605 8.921421 9.266339 20 C 7.389639 5.368034 5.284245 4.934023 5.479887 21 C 8.375925 6.409614 6.528825 6.146219 6.770526 22 C 9.255580 7.489686 7.595721 7.344755 7.886987 23 C 9.259965 7.682179 7.631012 7.544386 7.936741 24 C 8.376880 6.838990 6.600316 6.600146 6.875284 25 C 7.400598 5.640799 5.345022 5.238071 5.564511 26 C 3.316052 2.518186 1.525061 2.537800 2.998211 27 C 3.739593 3.586607 2.534192 3.622834 3.665116 28 C 4.406404 4.728420 3.809521 4.770555 4.656954 29 C 4.713524 5.088659 4.354197 5.126116 5.095281 30 C 4.378635 4.399532 3.851748 4.424615 4.635925 31 C 3.683454 3.114051 2.564948 3.127819 3.615933 32 H 3.131608 4.459178 5.222032 6.635032 7.642015 33 H 1.081080 2.860092 3.592154 4.873714 5.919090 34 H 4.391414 2.660424 1.923576 2.476623 3.074296 35 H 4.911274 2.737024 2.168551 1.093532 2.154732 36 H 8.136804 5.752300 5.879765 4.951840 5.669625 37 H 8.616279 6.561366 6.819894 6.311900 7.047638 38 H 10.091009 8.350109 8.557072 8.275540 8.865611 39 H 8.628124 7.296737 6.942129 7.076401 7.217663 40 H 6.854636 5.155300 4.629789 4.614804 4.793137 41 H 4.026637 3.826060 2.725026 3.862561 3.818390 42 H 5.546379 6.136826 5.438060 6.176887 6.058956 43 H 5.025100 5.080588 4.701198 5.099813 5.348391 44 H 2.722599 1.091231 2.189537 2.815018 4.226298 45 H 3.301175 1.091357 2.177629 2.730862 4.177382 46 H 6.080129 4.225562 2.786497 2.169762 1.092424 47 H 6.848453 4.711792 3.515234 2.171990 1.093050 48 H 5.880644 4.241844 2.831468 2.174996 1.092701 16 17 18 19 20 16 C 0.000000 17 C 2.433327 0.000000 18 C 2.229739 1.371856 0.000000 19 C 7.740988 6.611233 5.699888 0.000000 20 C 3.597296 2.535748 1.469499 4.230483 0.000000 21 C 4.722383 3.029279 2.502790 3.718012 1.403036 22 C 5.979071 4.406744 3.774379 2.452467 2.424796 23 C 6.328005 5.206949 4.270604 1.429294 2.801190 24 C 5.545504 4.943770 3.764492 2.452928 2.424998 25 C 4.161925 3.763294 2.486733 3.719100 1.402366 26 C 3.865648 6.249366 5.757950 10.295002 6.765354 27 C 4.873002 7.238511 6.553549 10.526850 7.369773 28 C 6.127919 8.531635 7.906602 11.861690 8.749744 29 C 6.579625 8.993335 8.555287 12.913503 9.549479 30 C 5.875357 8.224340 7.968662 12.734981 9.098830 31 C 4.534011 6.862747 6.616501 11.494709 7.770813 32 H 6.767009 7.940820 7.053248 8.893821 7.146261 33 H 5.733199 7.632196 7.224668 11.293832 8.086635 34 H 2.431482 4.182086 3.166185 7.103417 3.778068 35 H 2.119379 4.264395 4.332915 9.803574 5.702744 36 H 3.492093 1.080564 2.215721 6.607193 2.940366 37 H 4.828168 2.742678 2.729433 4.583505 2.163026 38 H 6.866489 5.070345 4.648423 2.674641 3.408177 39 H 6.187791 5.882672 4.634002 2.675872 3.408371 40 H 3.784287 4.033901 2.687383 4.593298 2.152232 41 H 4.889148 7.133838 6.273205 9.761209 6.902756 42 H 7.643851 10.059979 9.631659 13.930905 10.619696 43 H 6.521324 8.786451 8.671782 13.630229 9.876702 44 H 3.385260 5.148154 5.013303 9.886882 6.133287 45 H 2.554949 3.929258 3.539617 8.133437 4.484805 46 H 2.767290 4.796444 4.189984 8.578492 5.087323 47 H 2.689962 4.479035 4.394737 9.436757 5.582100 48 H 3.436119 5.705459 5.404085 10.245385 6.528100 21 22 23 24 25 21 C 0.000000 22 C 1.385219 0.000000 23 C 2.411815 1.402699 0.000000 24 C 2.789958 2.427683 1.401716 0.000000 25 C 2.415340 2.789980 2.411849 1.386244 0.000000 26 C 8.037534 9.079196 9.034846 7.926986 6.716369 27 C 8.701306 9.609458 9.365300 8.143941 7.059127 28 C 10.084668 10.992952 10.724284 9.480905 8.420501 29 C 10.848178 11.856088 11.713648 10.524754 9.383027 30 C 10.332073 11.439941 11.460410 10.366096 9.135431 31 C 8.978254 10.109976 10.191950 9.150112 7.887803 32 H 7.916969 8.365997 8.100124 7.340741 6.833600 33 H 9.100758 10.064904 10.125915 9.225134 8.168979 34 H 5.107618 6.002393 5.850014 4.733787 3.541129 35 H 6.803428 8.073621 8.403478 7.546816 6.171776 36 H 2.933345 4.253302 5.275210 5.287189 4.290248 37 H 1.085099 2.133221 3.389941 3.874815 3.403756 38 H 2.147408 1.084666 2.159059 3.410026 3.874616 39 H 3.874725 3.410321 2.158292 1.084775 2.148416 40 H 3.397292 3.874164 3.395200 2.143040 1.084208 41 H 8.251859 9.045443 8.670138 7.396978 6.413378 42 H 11.925397 12.922263 12.750870 11.541332 10.421497 43 H 11.063703 12.223735 12.327087 11.278474 10.015157 44 H 7.096566 8.254833 8.568753 7.792809 6.557099 45 H 5.423763 6.524981 6.825608 6.107842 4.917894 46 H 6.444206 7.432113 7.311776 6.154481 4.923528 47 H 6.779840 7.936705 8.092374 7.127192 5.814585 48 H 7.833522 8.937114 8.938213 7.825582 6.542851 26 27 28 29 30 26 C 0.000000 27 C 1.395880 0.000000 28 C 2.410287 1.386717 0.000000 29 C 2.829241 2.430442 1.386379 0.000000 30 C 2.445837 2.787267 2.383034 1.391429 0.000000 31 C 1.396785 2.381021 2.724356 2.396762 1.385598 32 H 5.640574 5.632162 6.457862 7.221706 7.229050 33 H 3.159996 3.678800 4.092289 4.090655 3.619243 34 H 3.196352 3.611486 4.996664 5.879533 5.636375 35 H 2.764779 4.042853 5.001192 5.058573 4.105441 36 H 7.303859 8.314912 9.602881 10.034118 9.220623 37 H 8.340040 9.145150 10.515673 11.165567 10.524969 38 H 10.057100 10.632992 12.018763 12.852518 12.390235 39 H 8.150400 8.182547 9.465103 10.601266 10.584481 40 H 5.898300 6.124417 7.462894 8.474300 8.318723 41 H 2.147377 1.082743 2.148421 3.405892 3.869922 42 H 3.913198 3.406944 2.148808 1.084154 2.164818 43 H 3.413063 3.871189 3.380937 2.164702 1.084455 44 H 2.741786 3.991474 4.931359 4.988812 4.054350 45 H 3.462844 4.491322 5.717392 6.141220 5.436103 46 H 3.323022 3.652866 4.732438 5.437215 5.220426 47 H 4.008081 4.727427 5.639092 5.959582 5.405170 48 H 2.666846 3.193165 3.928358 4.234607 3.845401 31 32 33 34 35 31 C 0.000000 32 H 6.488166 0.000000 33 H 3.116763 4.162615 0.000000 34 H 4.435782 5.019233 4.968108 0.000000 35 H 2.833737 7.123572 4.782938 3.479510 0.000000 36 H 7.861096 8.745450 8.557130 5.224677 5.207776 37 H 9.147644 8.371485 9.276383 5.635351 6.816061 38 H 11.044159 9.118853 10.904213 7.025579 8.941917 39 H 9.445877 7.396565 9.500814 5.022541 8.085319 40 H 7.130690 6.474043 7.583652 2.758207 5.631346 41 H 3.369529 5.291045 4.235142 3.171309 4.522713 42 H 3.390742 8.005060 4.857886 6.933561 6.065638 43 H 2.136345 8.018087 4.125224 6.557708 4.577769 44 H 2.808937 5.155019 2.683027 3.642563 2.560871 45 H 4.107670 4.597417 3.789844 2.555951 3.019858 46 H 4.246647 7.421154 6.255673 2.653678 3.062897 47 H 4.427934 8.598246 6.838545 3.883020 2.514313 48 H 3.063765 7.892020 5.742522 3.748916 2.475592 36 37 38 39 40 36 H 0.000000 37 H 2.315449 0.000000 38 H 4.713907 2.457474 0.000000 39 H 6.300843 4.959549 4.305623 0.000000 40 H 4.761817 4.300591 4.958811 2.472901 0.000000 41 H 8.210961 8.806530 10.090733 7.333944 5.433849 42 H 11.096827 12.248691 13.924030 11.576356 9.492450 43 H 9.733684 11.173494 13.142839 11.548979 9.239992 44 H 6.040681 7.107501 9.061845 8.308067 6.116024 45 H 4.836097 5.524436 7.342866 6.679958 4.607723 46 H 5.806602 6.879403 8.457356 6.381374 4.044484 47 H 5.367992 6.965342 8.865937 7.546114 5.157855 48 H 6.700778 8.112550 9.926255 8.091422 5.705705 41 42 43 44 45 41 H 0.000000 42 H 4.291329 0.000000 43 H 4.953922 2.522925 0.000000 44 H 4.476376 5.988981 4.533437 0.000000 45 H 4.566905 7.200454 6.087140 1.772325 0.000000 46 H 3.494033 6.391724 6.055174 4.767250 4.408492 47 H 4.896892 6.873149 5.984443 4.910189 4.823046 48 H 3.558291 5.131062 4.541345 4.415673 4.737686 46 47 48 46 H 0.000000 47 H 1.775439 0.000000 48 H 1.774627 1.771110 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2295215 0.0722487 0.0655219 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2386204182 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-53453.chk" B after Tr= 0.000444 -0.000540 0.000741 Rot= 1.000000 0.000014 -0.000011 -0.000019 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= 3731 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 3731 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= 40649283. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 230. Iteration 1 A*A^-1 deviation from orthogonality is 2.25D-15 for 1398 612. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1874. Iteration 1 A^-1*A deviation from orthogonality is 2.18D-15 for 1398 612. Error on total polarization charges = 0.00935 SCF Done: E(RAPF) = -1794.20712024 A.U. after 8 cycles NFock= 8 Conv=0.40D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000098504 -0.000046670 -0.000007819 2 9 0.000018192 -0.000005317 0.000003720 3 9 0.000019041 -0.000008299 -0.000002970 4 8 -0.000013739 -0.000084539 0.000157364 5 7 0.000071044 0.000074154 -0.000015728 6 7 0.000001814 -0.000062284 0.000073921 7 7 -0.000005548 0.000064369 -0.000047963 8 7 -0.000038299 -0.000024222 -0.000061357 9 7 0.000052161 0.000008026 0.000037066 10 6 -0.000104226 -0.000052636 -0.000034617 11 6 0.000055128 0.000012887 -0.000013218 12 6 -0.000012866 -0.000037107 0.000019593 13 6 0.000000251 0.000032085 -0.000008961 14 6 -0.000111879 0.000032795 0.000007718 15 6 0.000036466 0.000011520 -0.000009411 16 6 0.000192862 0.000044286 0.000013702 17 6 0.000012304 0.000062149 0.000018910 18 6 -0.000024792 -0.000021137 -0.000018714 19 6 -0.000093204 -0.000025593 -0.000070893 20 6 -0.000044235 0.000003071 0.000021026 21 6 -0.000014345 -0.000000842 0.000031500 22 6 -0.000019378 0.000007472 0.000040305 23 6 0.000025957 0.000017292 0.000012567 24 6 0.000035283 -0.000006019 -0.000032115 25 6 0.000070463 -0.000029679 -0.000016010 26 6 -0.000021729 0.000024581 0.000029535 27 6 -0.000001363 0.000009461 -0.000012993 28 6 0.000012939 -0.000009186 0.000019376 29 6 -0.000048333 0.000018518 0.000009080 30 6 0.000013042 0.000006302 -0.000035133 31 6 0.000019850 -0.000030962 0.000029904 32 1 -0.000009514 -0.000004557 -0.000002958 33 1 0.000002755 0.000007310 0.000018061 34 1 0.000034020 0.000048630 -0.000126863 35 1 -0.000014561 -0.000050620 0.000004185 36 1 0.000012569 0.000012275 0.000010969 37 1 0.000008030 -0.000008944 0.000003560 38 1 -0.000012836 0.000006439 -0.000002791 39 1 0.000000101 -0.000000279 -0.000010788 40 1 -0.000004459 0.000004139 0.000004803 41 1 0.000007820 -0.000005648 -0.000012921 42 1 -0.000000594 0.000002931 -0.000005175 43 1 0.000002297 0.000000616 0.000004122 44 1 0.000006911 -0.000011683 0.000004321 45 1 -0.000009325 0.000004960 -0.000020412 46 1 -0.000008933 -0.000007615 -0.000001447 47 1 0.000003731 0.000014734 0.000001297 48 1 -0.000002368 0.000002832 -0.000005348 ------------------------------------------------------------------- Cartesian Forces: Max 0.000192862 RMS 0.000039725 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000138921 RMS 0.000022802 Search for a local minimum. Step number 13 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS 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= -2.81D-06 DEPred=-2.99D-06 R= 9.39D-01 TightC=F SS= 1.41D+00 RLast= 1.34D-02 DXNew= 1.1912D-01 4.0339D-02 Trust test= 9.39D-01 RLast= 1.34D-02 DXMaxT set to 7.08D-02 ITU= 1 0 0 1 1 -1 1 -1 1 -1 -1 1 0 Eigenvalues --- 0.00250 0.00308 0.00313 0.00708 0.00856 Eigenvalues --- 0.00926 0.01161 0.01271 0.01551 0.01606 Eigenvalues --- 0.01791 0.01862 0.02052 0.02058 0.02067 Eigenvalues --- 0.02130 0.02138 0.02153 0.02173 0.02174 Eigenvalues --- 0.02178 0.02199 0.02204 0.02210 0.02226 Eigenvalues --- 0.02229 0.02236 0.02244 0.02255 0.02260 Eigenvalues --- 0.02347 0.02470 0.02487 0.02532 0.03022 Eigenvalues --- 0.03911 0.04485 0.04812 0.05016 0.05388 Eigenvalues --- 0.05576 0.05607 0.05763 0.05919 0.06195 Eigenvalues --- 0.06909 0.08127 0.08431 0.09600 0.12719 Eigenvalues --- 0.15470 0.15730 0.15957 0.15979 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16001 0.16003 Eigenvalues --- 0.16005 0.16021 0.16118 0.16801 0.18136 Eigenvalues --- 0.18907 0.19540 0.20922 0.21973 0.22038 Eigenvalues --- 0.22381 0.22880 0.23220 0.23374 0.23619 Eigenvalues --- 0.23977 0.24128 0.24621 0.24956 0.24987 Eigenvalues --- 0.25008 0.25038 0.25130 0.25736 0.25892 Eigenvalues --- 0.27280 0.27428 0.29070 0.29863 0.30038 Eigenvalues --- 0.30802 0.32508 0.33332 0.34385 0.34440 Eigenvalues --- 0.34526 0.34588 0.34630 0.34795 0.35327 Eigenvalues --- 0.35413 0.35417 0.35449 0.35485 0.35491 Eigenvalues --- 0.35668 0.35800 0.35841 0.35936 0.36093 Eigenvalues --- 0.38729 0.38928 0.40905 0.41623 0.42340 Eigenvalues --- 0.42847 0.43030 0.45365 0.45585 0.46493 Eigenvalues --- 0.46614 0.46769 0.46873 0.47347 0.47653 Eigenvalues --- 0.47791 0.48011 0.48504 0.50738 0.52058 Eigenvalues --- 0.52447 0.53961 0.54283 0.56724 0.59221 Eigenvalues --- 0.63165 0.63579 1.25921 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 13 12 11 10 9 8 7 6 5 4 RFO step: Lambda=-1.06168090D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.13949 -0.04648 0.59032 -0.34375 -0.30645 RFO-DIIS coefs: 0.03681 0.00879 -0.04143 -0.02747 -0.00984 Iteration 1 RMS(Cart)= 0.00146350 RMS(Int)= 0.00000082 Iteration 2 RMS(Cart)= 0.00000127 RMS(Int)= 0.00000016 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000016 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28360 0.00007 -0.00012 0.00028 0.00017 3.28377 R2 3.24080 0.00000 -0.00001 0.00002 0.00001 3.24080 R3 2.56041 -0.00001 0.00007 -0.00004 0.00003 2.56044 R4 2.53999 0.00002 -0.00010 0.00003 -0.00007 2.53992 R5 2.65194 0.00004 -0.00003 0.00003 -0.00000 2.65193 R6 1.84737 -0.00014 0.00001 -0.00028 -0.00027 1.84711 R7 2.55185 -0.00003 -0.00006 -0.00003 -0.00009 2.55176 R8 2.54371 0.00003 0.00010 0.00005 0.00015 2.54386 R9 2.73189 0.00003 -0.00006 0.00010 0.00004 2.73194 R10 2.49776 -0.00003 0.00002 -0.00005 -0.00003 2.49774 R11 2.56649 0.00004 -0.00001 0.00008 0.00007 2.56656 R12 2.49792 -0.00006 -0.00006 -0.00008 -0.00014 2.49778 R13 2.46579 -0.00005 0.00005 -0.00008 -0.00002 2.46576 R14 2.60510 0.00002 -0.00007 0.00009 0.00002 2.60512 R15 2.19782 0.00005 -0.00001 0.00005 0.00004 2.19786 R16 2.04443 -0.00001 -0.00000 -0.00003 -0.00003 2.04440 R17 2.04295 -0.00001 0.00000 -0.00004 -0.00004 2.04291 R18 2.93717 -0.00002 0.00010 -0.00003 0.00007 2.93724 R19 2.06213 -0.00001 -0.00001 -0.00005 -0.00006 2.06207 R20 2.06237 -0.00002 0.00003 -0.00009 -0.00007 2.06230 R21 2.95944 0.00002 0.00013 0.00008 0.00021 2.95965 R22 2.88195 -0.00002 0.00021 -0.00011 0.00009 2.88204 R23 2.89974 -0.00001 0.00003 -0.00004 -0.00002 2.89972 R24 2.84278 -0.00003 -0.00007 0.00003 -0.00004 2.84273 R25 2.06648 -0.00002 -0.00001 -0.00008 -0.00009 2.06639 R26 2.06438 -0.00000 0.00001 -0.00000 0.00000 2.06438 R27 2.06557 -0.00001 -0.00001 -0.00005 -0.00007 2.06550 R28 2.06491 0.00001 -0.00001 0.00004 0.00004 2.06494 R29 2.59243 0.00000 0.00004 -0.00002 0.00002 2.59246 R30 2.04197 0.00000 -0.00000 0.00001 0.00001 2.04198 R31 2.77695 0.00003 -0.00000 0.00007 0.00006 2.77701 R32 2.70097 -0.00004 -0.00000 -0.00013 -0.00014 2.70084 R33 2.65135 0.00003 0.00002 0.00011 0.00013 2.65148 R34 2.65009 0.00007 -0.00001 0.00022 0.00021 2.65030 R35 2.61768 -0.00001 -0.00002 -0.00005 -0.00008 2.61760 R36 2.05054 -0.00001 -0.00000 -0.00003 -0.00003 2.05051 R37 2.65072 0.00004 0.00003 0.00015 0.00017 2.65089 R38 2.04972 -0.00000 0.00001 0.00001 0.00002 2.04974 R39 2.64886 0.00003 -0.00001 0.00010 0.00009 2.64895 R40 2.61962 -0.00002 -0.00001 -0.00007 -0.00008 2.61954 R41 2.04993 0.00000 0.00001 0.00003 0.00004 2.04997 R42 2.04886 -0.00001 -0.00000 -0.00001 -0.00002 2.04884 R43 2.63783 0.00002 -0.00001 0.00004 0.00004 2.63787 R44 2.63954 -0.00005 0.00004 -0.00010 -0.00007 2.63947 R45 2.62052 -0.00000 0.00004 0.00001 0.00004 2.62056 R46 2.04609 0.00000 -0.00001 0.00002 0.00001 2.04610 R47 2.61988 0.00003 -0.00000 0.00010 0.00009 2.61997 R48 2.62942 -0.00003 -0.00000 -0.00006 -0.00007 2.62935 R49 2.04875 0.00001 0.00000 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0.00000 -0.00003 -0.00003 -0.00006 0.00037 D116 -3.14138 0.00000 -0.00001 0.00001 0.00000 -3.14138 D117 0.00013 -0.00000 0.00001 0.00000 0.00001 0.00014 D118 -3.14071 -0.00000 0.00002 -0.00000 0.00002 -3.14069 D119 -3.14124 -0.00000 -0.00001 -0.00004 -0.00006 -3.14130 D120 0.00110 -0.00000 0.00000 -0.00005 -0.00005 0.00106 D121 3.13886 -0.00000 -0.00001 -0.00008 -0.00009 3.13877 D122 -0.00062 0.00000 0.00004 0.00012 0.00016 -0.00046 D123 -0.00347 -0.00000 -0.00003 -0.00007 -0.00011 -0.00357 D124 3.14024 0.00000 0.00002 0.00013 0.00015 3.14039 Item Value Threshold Converged? Maximum Force 0.000139 0.000002 NO RMS Force 0.000023 0.000001 NO Maximum Displacement 0.010700 0.000006 NO RMS Displacement 0.001464 0.000004 NO Predicted change in Energy=-5.226299D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.966590 7.973307 6.694514 2 9 0 -2.001013 10.814120 2.790534 3 9 0 2.384130 9.356631 -0.047705 4 8 0 1.083502 8.429146 4.472830 5 7 0 1.113101 11.207729 5.095061 6 7 0 2.116629 10.934418 5.956243 7 7 0 2.697115 12.631616 4.576624 8 7 0 -0.488382 7.380924 6.491074 9 7 0 3.766601 4.207727 11.976432 10 6 0 3.039439 11.813054 5.604917 11 6 0 1.476978 12.217247 4.282289 12 6 0 -0.110552 10.438060 5.111556 13 6 0 -0.054472 9.195938 4.178867 14 6 0 -1.352495 8.342186 4.376777 15 6 0 -1.367426 7.116973 3.453079 16 6 0 -1.474574 7.893285 5.807346 17 6 0 -2.184193 7.274386 8.051146 18 6 0 -0.863621 7.030733 7.770533 19 6 0 2.982300 4.689076 11.265178 20 6 0 0.124707 6.436766 8.681542 21 6 0 -0.108696 6.369685 10.063469 22 6 0 0.822010 5.795393 10.913580 23 6 0 2.017736 5.280004 10.391625 24 6 0 2.266545 5.349102 9.013850 25 6 0 1.326135 5.922729 8.172340 26 6 0 0.067339 9.647599 2.727272 27 6 0 1.183979 9.290169 1.969711 28 6 0 1.296644 9.717063 0.655131 29 6 0 0.330303 10.499858 0.042270 30 6 0 -0.788425 10.863628 0.785299 31 6 0 -0.898830 10.436565 2.098813 32 1 0 3.991806 11.868083 6.115177 33 1 0 0.830270 12.615121 3.512773 34 1 0 0.906976 7.989023 5.327542 35 1 0 -2.211953 8.975891 4.141283 36 1 0 -2.734544 7.064680 8.957109 37 1 0 -1.018189 6.785352 10.484720 38 1 0 0.633920 5.750773 11.980890 39 1 0 3.191485 4.951043 8.610344 40 1 0 1.514247 5.969688 7.105618 41 1 0 1.958692 8.679481 2.416054 42 1 0 0.452386 10.814798 -0.987937 43 1 0 -1.576814 11.473885 0.358609 44 1 0 -0.939517 11.089626 4.830495 45 1 0 -0.257612 10.113599 6.143100 46 1 0 -0.485388 6.497830 3.632142 47 1 0 -2.260727 6.514031 3.635164 48 1 0 -1.370321 7.424991 2.404674 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.923781 0.000000 3 F 8.717873 5.423039 0.000000 4 O 4.641865 4.246463 4.794486 0.000000 5 N 5.446431 3.894031 5.611606 2.847555 0.000000 6 N 5.928941 5.195301 6.213562 3.089377 1.350334 7 N 7.633011 5.344699 5.675201 4.502807 2.192107 8 N 2.556134 5.269619 7.410153 2.764579 4.376989 9 N 9.349551 12.700021 13.153034 9.017952 10.168302 10 C 7.211329 5.858735 6.198031 4.069170 2.082583 11 C 6.601148 4.036151 5.268291 3.813245 1.346154 12 C 4.091175 3.017020 5.831886 2.422698 1.445679 13 C 4.037789 2.887040 4.882265 1.403342 2.499988 14 C 2.848382 3.007856 5.879413 2.439440 3.847913 15 C 3.714503 3.809107 5.598725 2.961205 5.058004 16 C 1.737695 4.231970 7.163281 2.934592 4.264851 17 C 1.714959 6.343289 9.528731 4.981531 5.922987 18 C 2.543372 6.356734 8.779666 4.076971 5.339745 19 C 8.189409 11.583141 12.252558 7.983079 9.168265 20 C 3.983133 7.640935 9.477887 4.754169 6.049947 21 C 4.699895 8.730948 10.833830 6.076016 7.041629 22 C 6.074316 9.956955 11.630667 6.963355 7.951936 23 C 6.765058 10.225134 11.213061 6.769198 8.000618 24 C 6.296941 9.317088 9.908879 5.613121 7.142188 25 C 4.981598 7.997465 8.971074 4.475196 6.119335 26 C 5.267541 2.375469 3.626663 2.358852 3.022259 27 C 6.425349 3.624962 2.348350 2.648973 3.667407 28 C 7.595393 4.078973 1.344067 4.034722 4.687083 29 C 7.842532 3.617561 2.352290 4.948233 5.161836 30 C 6.929443 2.343883 3.609715 4.798822 4.723161 31 C 5.609255 1.354929 4.068369 3.687183 3.690536 32 H 7.995261 6.933828 6.846395 4.793936 3.124684 33 H 6.788671 3.432404 5.070428 4.302117 2.136441 34 H 4.107721 4.782675 5.739827 0.977447 3.233667 35 H 2.844933 2.290874 6.230294 3.356915 4.116647 36 H 2.449242 7.254173 10.608513 6.045495 6.847236 37 H 4.424156 8.740561 11.363064 6.577384 7.290284 38 H 6.771196 10.818641 12.678822 7.984158 8.799012 39 H 7.122244 9.757453 9.747966 5.801708 7.471480 40 H 4.925586 7.378721 7.962293 3.628506 5.624974 41 H 6.562187 4.513999 2.590297 2.249211 3.779437 42 H 8.876008 4.505109 2.596522 5.992463 6.131378 43 H 7.370835 2.555287 4.509648 5.768407 5.453481 44 H 4.158730 2.316056 6.151969 3.361350 2.072965 45 H 3.496207 3.843159 6.773321 2.725027 2.043125 46 H 4.208505 4.651428 5.472490 2.626433 5.184443 47 H 3.462276 4.389945 6.574085 3.943757 5.961948 48 H 4.609930 3.468841 4.882755 3.362565 5.264473 6 7 8 9 10 6 N 0.000000 7 N 2.262917 0.000000 8 N 4.438405 6.432905 0.000000 9 N 9.176789 11.263342 7.633034 0.000000 10 C 1.321745 1.358167 5.733635 9.948164 0.000000 11 C 2.203843 1.321767 5.668456 11.339957 2.086625 12 C 2.433146 3.602892 3.375189 10.048676 3.472241 13 C 3.300766 4.419652 2.971339 10.014234 4.295952 14 C 4.609685 5.902413 2.478098 10.052545 5.730998 15 C 5.742591 6.942199 3.173610 10.366749 6.789996 16 C 4.708227 6.431908 1.304827 8.894429 5.981796 17 C 6.023415 8.037374 2.306719 7.760426 7.339610 18 C 5.235675 7.365445 1.378570 6.862791 6.541740 19 C 8.242479 10.387590 6.487198 1.163060 9.099059 20 C 5.623511 7.864083 2.462816 5.393358 6.845857 21 C 6.531322 8.785774 3.732127 4.832331 7.708418 22 C 7.256777 9.508259 4.877458 3.510122 8.325331 23 C 7.187127 9.397979 5.090068 2.592281 8.163161 24 C 6.369238 8.538699 4.252331 3.511381 7.348528 25 C 5.536515 7.734205 2.871491 4.834069 6.650038 26 C 4.035064 4.386363 4.428639 11.350053 4.669413 27 C 4.412009 4.500094 5.185049 11.516754 4.798167 28 C 5.500556 5.082720 6.534684 12.830640 5.650743 29 C 6.193131 5.541349 7.210067 13.922043 6.325105 30 C 5.931527 5.445081 6.691421 13.794591 6.227574 31 C 4.921444 4.887598 5.366317 12.575055 5.449537 32 H 2.100781 2.150896 6.352006 9.648113 1.081848 33 H 3.232650 2.148757 6.164895 12.285757 3.146555 34 H 3.245593 5.032111 1.915885 8.165990 4.387203 35 H 5.085915 6.136187 3.322068 10.948427 6.145636 36 H 6.893036 8.926497 3.350610 7.716436 8.192871 37 H 6.895573 9.104278 4.072420 5.635918 8.096580 38 H 8.084861 10.316294 5.835669 3.492092 9.120899 39 H 6.633275 8.689448 4.892550 3.494828 7.492857 40 H 5.131517 7.223315 2.525822 5.648224 6.222800 41 H 4.200312 4.564285 4.927495 10.708218 4.599581 42 H 7.141823 6.269287 8.283244 14.923548 7.152278 43 H 6.728004 6.115427 7.452794 14.707921 6.996326 44 H 3.260587 3.958191 4.088461 10.980551 4.117666 45 H 2.519064 4.186248 2.764390 9.225041 3.748111 46 H 5.644045 6.974503 2.992216 9.641118 6.675916 47 H 6.639915 7.930409 3.471158 10.546302 7.749280 48 H 6.090036 6.954879 4.180721 11.329489 6.995902 11 12 13 14 15 11 C 0.000000 12 C 2.524568 0.000000 13 C 3.388855 1.554323 0.000000 14 C 4.799056 2.544604 1.566181 0.000000 15 C 5.898391 3.919170 2.563730 1.534466 0.000000 16 C 5.452899 2.969943 2.523002 1.504308 2.481272 17 C 7.213899 4.790617 4.818986 3.915726 4.672698 18 C 6.674292 4.387157 4.271171 3.671034 4.347605 19 C 10.377865 8.971265 8.930263 8.921083 9.265186 20 C 7.388912 5.367541 5.283864 4.933939 5.479595 21 C 8.374389 6.408831 6.528338 6.146240 6.770531 22 C 9.254362 7.489160 7.595281 7.344687 7.886652 23 C 9.259684 7.682075 7.630659 7.544125 7.935817 24 C 8.377500 6.839296 6.600177 6.599882 6.874102 25 C 7.401095 5.640982 5.344886 5.237856 5.563534 26 C 3.317868 2.518190 1.525110 2.537892 2.998235 27 C 3.741878 3.586733 2.534366 3.623028 3.665082 28 C 4.409049 4.728610 3.809698 4.770625 4.656850 29 C 4.716147 5.088794 4.354272 5.125944 5.095077 30 C 4.381012 4.399672 3.851776 4.424314 4.635700 31 C 3.685493 3.114161 2.564901 3.127515 3.615703 32 H 3.131414 4.458875 5.221305 6.634421 7.640758 33 H 1.081059 2.860218 3.594058 4.875339 5.921407 34 H 4.392645 2.660788 1.923664 2.476669 3.073595 35 H 4.912686 2.737746 2.168999 1.093484 2.154629 36 H 8.132639 5.749201 5.878490 4.951922 5.671516 37 H 8.614029 6.560257 6.819344 6.312088 7.048114 38 H 10.089326 8.349410 8.556554 8.275494 8.865407 39 H 8.629560 7.297418 6.942144 7.076065 7.216114 40 H 6.855988 5.155832 4.629843 4.614492 4.791799 41 H 4.028730 3.826238 2.725265 3.862921 3.818365 42 H 5.549047 6.136989 5.438149 6.176694 6.058733 43 H 5.027275 5.080685 4.701163 5.099365 5.348109 44 H 2.722408 1.091200 2.189514 2.815108 4.226387 45 H 3.301024 1.091323 2.177517 2.730672 4.177041 46 H 6.081554 4.225467 2.786464 2.169793 1.092424 47 H 6.849517 4.711793 3.515082 2.171872 1.093015 48 H 5.882029 4.241793 2.831161 2.175030 1.092721 16 17 18 19 20 16 C 0.000000 17 C 2.433359 0.000000 18 C 2.229656 1.371868 0.000000 19 C 7.740711 6.611087 5.699737 0.000000 20 C 3.597242 2.535750 1.469532 4.230299 0.000000 21 C 4.722453 3.029128 2.502888 3.717904 1.403104 22 C 5.979053 4.406609 3.774409 2.452430 2.424786 23 C 6.327802 5.206881 4.270526 1.429221 2.801079 24 C 5.545314 4.943944 3.764526 2.452838 2.425059 25 C 4.161761 3.763518 2.486795 3.718928 1.402480 26 C 3.865484 6.248613 5.757530 10.294648 6.765062 27 C 4.873051 7.238219 6.553416 10.526620 7.369711 28 C 6.127897 8.531350 7.906457 11.861500 8.749688 29 C 6.579354 8.992689 8.554901 12.913246 9.549240 30 C 5.874920 8.223342 7.968076 12.734650 9.098437 31 C 4.533538 6.861618 6.615840 11.494304 7.770349 32 H 6.765729 7.936813 7.050910 8.892680 7.144221 33 H 5.733507 7.629369 7.223792 11.293945 8.086164 34 H 2.431287 4.181394 3.165682 7.102967 3.777666 35 H 2.119323 4.264144 4.332793 9.803414 5.702726 36 H 3.492152 1.080570 2.215732 6.607040 2.940328 37 H 4.828419 2.742444 2.729636 4.583383 2.163140 38 H 6.866495 5.070112 4.648443 2.674759 3.408164 39 H 6.187543 5.882902 4.634034 2.675916 3.408455 40 H 3.784017 4.034194 2.687412 4.593156 2.152328 41 H 4.889404 7.133867 6.273298 9.761049 6.902869 42 H 7.643577 10.059378 9.631294 13.930677 10.619480 43 H 6.520727 8.785205 8.671036 13.629834 9.876180 44 H 3.384837 5.145665 5.012404 9.887003 6.132882 45 H 2.554119 3.926001 3.538340 8.133767 4.484301 46 H 2.767181 4.797559 4.189669 8.576694 5.086490 47 H 2.690493 4.481618 4.395472 9.435937 5.582311 48 H 3.436327 5.706814 5.404131 10.243977 6.527692 21 22 23 24 25 21 C 0.000000 22 C 1.385177 0.000000 23 C 2.411805 1.402791 0.000000 24 C 2.790172 2.427928 1.401765 0.000000 25 C 2.415550 2.790118 2.411770 1.386203 0.000000 26 C 8.037132 9.078803 9.034503 7.926830 6.716248 27 C 8.701101 9.609229 9.365107 8.143946 7.059212 28 C 10.084480 10.992750 10.724122 9.480926 8.420586 29 C 10.847833 11.855764 11.713388 10.524664 9.382954 30 C 10.331602 11.439519 11.460057 10.365900 9.135219 31 C 8.977726 10.109495 10.191526 9.149842 7.887516 32 H 7.914261 8.363603 8.098627 7.340024 6.832640 33 H 9.099381 10.063831 10.125839 9.226037 8.169795 34 H 5.107138 6.001922 5.849574 4.733548 3.540924 35 H 6.803550 8.073693 8.403370 7.546685 6.171652 36 H 2.932938 4.252993 5.275137 5.287468 4.290575 37 H 1.085084 2.133137 3.389923 3.875016 3.403979 38 H 2.147331 1.084674 2.159244 3.410298 3.874762 39 H 3.874959 3.410606 2.158440 1.084795 2.148383 40 H 3.397473 3.874293 3.395145 2.142995 1.084199 41 H 8.251800 9.045328 8.670044 7.397101 6.413629 42 H 11.925075 12.921964 12.750635 11.541263 10.421442 43 H 11.063116 12.223217 12.326652 11.278189 10.014830 44 H 7.095923 8.254442 8.568735 7.793132 6.557281 45 H 5.422948 6.524567 6.825747 6.108437 4.918279 46 H 6.443623 7.431154 7.310222 6.152681 4.921966 47 H 6.780500 7.936943 8.091838 7.126255 5.813879 48 H 7.833423 8.936633 8.937074 7.824150 6.541685 26 27 28 29 30 26 C 0.000000 27 C 1.395901 0.000000 28 C 2.410350 1.386741 0.000000 29 C 2.829263 2.430460 1.386428 0.000000 30 C 2.445878 2.787289 2.383080 1.391392 0.000000 31 C 1.396750 2.380963 2.724336 2.396694 1.385602 32 H 5.640026 5.631556 6.457777 7.222108 7.229601 33 H 3.163110 3.682588 4.096628 4.094960 3.623122 34 H 3.196446 3.611750 4.996937 5.879705 5.636462 35 H 2.765102 4.043124 5.001284 5.058403 4.105193 36 H 7.302937 8.314527 9.602523 10.033349 9.219429 37 H 8.339593 9.144891 10.515426 11.165157 10.524442 38 H 10.056625 10.632666 12.018464 12.852106 12.389738 39 H 8.150365 8.182671 9.465241 10.601302 10.584407 40 H 5.898346 6.124722 7.463173 8.474376 8.318617 41 H 2.147400 1.082748 2.148426 3.405918 3.869951 42 H 3.913233 3.406964 2.148829 1.084167 2.164801 43 H 3.413081 3.871206 3.380992 2.164692 1.084451 44 H 2.741668 3.991411 4.931329 4.988723 4.054320 45 H 3.462749 4.491481 5.717583 6.141251 5.436022 46 H 3.323453 3.653440 4.733043 5.437716 5.220780 47 H 4.007918 4.727227 5.638696 5.958954 5.404479 48 H 2.666631 3.192574 3.927746 4.234132 3.845153 31 32 33 34 35 31 C 0.000000 32 H 6.488354 0.000000 33 H 3.120124 4.162437 0.000000 34 H 4.435773 5.018332 4.969914 0.000000 35 H 2.833645 7.123740 4.784782 3.479776 0.000000 36 H 7.859750 8.740312 8.553133 5.223872 5.207496 37 H 9.147077 8.368221 9.274214 5.634853 6.816357 38 H 11.043614 9.116111 10.902606 7.025053 8.942025 39 H 9.445722 7.396744 9.502560 5.022459 8.085113 40 H 7.130500 6.473820 7.585390 2.758269 5.631084 41 H 3.369484 5.290014 4.238560 3.171687 4.523113 42 H 3.390704 8.005693 4.862134 6.933753 6.065408 43 H 2.136353 8.018915 4.128586 6.557725 4.577335 44 H 2.808954 5.155031 2.682475 3.642846 2.561637 45 H 4.107520 4.597451 3.789422 2.556409 3.020116 46 H 4.246842 7.419592 6.258310 2.652681 3.062848 47 H 4.427348 8.597123 6.840508 3.882537 2.513820 48 H 3.063565 7.890584 5.745253 3.747982 2.475772 36 37 38 39 40 36 H 0.000000 37 H 2.314626 0.000000 38 H 4.713401 2.457304 0.000000 39 H 6.301232 4.959770 4.305959 0.000000 40 H 4.762274 4.300799 4.958949 2.472845 0.000000 41 H 8.210935 8.806413 10.090512 7.334184 5.434383 42 H 11.096119 12.248301 13.923641 11.576411 9.492538 43 H 9.732195 11.172847 13.142251 11.548821 9.239749 44 H 6.037488 7.106562 9.061302 8.308708 6.116446 45 H 4.832157 5.523166 7.342266 6.680984 4.608463 46 H 5.808209 6.879270 8.456508 6.379219 4.042587 47 H 5.371296 6.966630 8.866380 7.544665 5.156626 48 H 6.702637 8.112970 9.925921 8.089551 5.704167 41 42 43 44 45 41 H 0.000000 42 H 4.291351 0.000000 43 H 4.953945 2.522941 0.000000 44 H 4.476375 5.988912 4.533383 0.000000 45 H 4.567228 7.200518 6.086954 1.772161 0.000000 46 H 3.494567 6.392243 6.055439 4.767270 4.408013 47 H 4.896825 6.872455 5.983619 4.910243 4.822770 48 H 3.557556 5.130581 4.541206 4.415852 4.737359 46 47 48 46 H 0.000000 47 H 1.775415 0.000000 48 H 1.774658 1.771095 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2295250 0.0722499 0.0655340 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2794587566 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-53453.chk" B after Tr= -0.000667 0.000410 -0.000411 Rot= 1.000000 -0.000013 -0.000005 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= 40627200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1516. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 3143 1657. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1516. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2442 618. Error on total polarization charges = 0.00935 SCF Done: E(RAPF) = -1794.20712064 A.U. after 8 cycles NFock= 8 Conv=0.25D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000036356 0.000039777 0.000010068 2 9 0.000014680 -0.000002818 -0.000008011 3 9 0.000034594 -0.000011052 -0.000017945 4 8 0.000014096 -0.000003641 -0.000001268 5 7 -0.000065951 0.000076579 -0.000044104 6 7 0.000029866 0.000022188 -0.000007152 7 7 0.000020338 0.000017137 0.000024821 8 7 -0.000072769 0.000009160 -0.000005591 9 7 0.000002290 -0.000011281 0.000006734 10 6 0.000034292 -0.000028523 0.000023599 11 6 -0.000028410 -0.000078568 -0.000003922 12 6 -0.000003618 -0.000073213 -0.000008039 13 6 -0.000026536 0.000073398 -0.000030195 14 6 -0.000038621 -0.000015146 0.000004665 15 6 0.000032956 0.000007493 -0.000001759 16 6 0.000116760 -0.000026997 -0.000021737 17 6 0.000001724 -0.000019357 -0.000033313 18 6 0.000017705 -0.000000455 0.000040855 19 6 0.000011261 0.000008620 -0.000002584 20 6 -0.000000718 0.000003056 0.000012848 21 6 -0.000000312 -0.000002558 -0.000047839 22 6 0.000046758 -0.000023889 -0.000002205 23 6 -0.000030516 0.000005054 0.000009064 24 6 0.000008266 -0.000011610 0.000023582 25 6 -0.000026222 0.000016145 0.000009646 26 6 -0.000008024 -0.000028095 0.000026445 27 6 0.000004875 0.000008928 -0.000008005 28 6 -0.000041864 0.000013066 0.000055223 29 6 0.000001153 -0.000008140 -0.000015742 30 6 0.000009159 -0.000001144 -0.000015281 31 6 0.000001503 0.000017869 0.000052520 32 1 0.000007545 0.000004690 0.000000353 33 1 -0.000012848 0.000005426 0.000003262 34 1 -0.000003964 0.000005144 -0.000024228 35 1 -0.000002235 -0.000006334 -0.000001486 36 1 0.000009947 0.000000025 -0.000001885 37 1 -0.000000286 -0.000002764 -0.000003207 38 1 0.000006779 -0.000002340 -0.000008238 39 1 -0.000009719 0.000002194 0.000009497 40 1 -0.000011769 0.000006120 -0.000000925 41 1 0.000008896 -0.000003016 -0.000009670 42 1 -0.000002047 0.000002330 0.000002356 43 1 0.000001356 0.000000988 0.000002987 44 1 0.000007525 0.000013243 -0.000012393 45 1 0.000006401 0.000008474 0.000012335 46 1 -0.000011341 -0.000003114 -0.000005811 47 1 -0.000014379 -0.000006046 0.000001505 48 1 -0.000002217 0.000003003 0.000010169 ------------------------------------------------------------------- Cartesian Forces: Max 0.000116760 RMS 0.000025066 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000068211 RMS 0.000014072 Search for a local minimum. Step number 14 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping 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= -4.00D-07 DEPred=-5.23D-07 R= 7.66D-01 Trust test= 7.66D-01 RLast= 8.35D-03 DXMaxT set to 7.08D-02 ITU= 0 1 0 0 1 1 -1 1 -1 1 -1 -1 1 0 Eigenvalues --- 0.00221 0.00305 0.00334 0.00703 0.00864 Eigenvalues --- 0.00931 0.01138 0.01282 0.01572 0.01618 Eigenvalues --- 0.01791 0.01866 0.02053 0.02060 0.02067 Eigenvalues --- 0.02130 0.02136 0.02149 0.02173 0.02174 Eigenvalues --- 0.02179 0.02203 0.02205 0.02210 0.02228 Eigenvalues --- 0.02234 0.02237 0.02249 0.02259 0.02260 Eigenvalues --- 0.02382 0.02470 0.02482 0.02570 0.03068 Eigenvalues --- 0.04347 0.04480 0.04837 0.05119 0.05404 Eigenvalues --- 0.05565 0.05615 0.05755 0.05936 0.06304 Eigenvalues --- 0.06896 0.08163 0.08426 0.09648 0.12723 Eigenvalues --- 0.15499 0.15646 0.15780 0.15983 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16001 0.16004 Eigenvalues --- 0.16005 0.16023 0.16183 0.16780 0.18094 Eigenvalues --- 0.18906 0.19505 0.20782 0.21962 0.22037 Eigenvalues --- 0.22350 0.22729 0.22891 0.23399 0.23627 Eigenvalues --- 0.23968 0.24608 0.24887 0.24914 0.24987 Eigenvalues --- 0.25011 0.25070 0.25348 0.25609 0.25935 Eigenvalues --- 0.27289 0.27544 0.29116 0.29720 0.30549 Eigenvalues --- 0.31241 0.32485 0.33288 0.34382 0.34457 Eigenvalues --- 0.34535 0.34592 0.34739 0.34790 0.35324 Eigenvalues --- 0.35414 0.35448 0.35483 0.35485 0.35502 Eigenvalues --- 0.35668 0.35782 0.35860 0.35980 0.36089 Eigenvalues --- 0.38740 0.39388 0.40957 0.41611 0.42338 Eigenvalues --- 0.42886 0.43071 0.45359 0.46177 0.46557 Eigenvalues --- 0.46731 0.46816 0.46952 0.47372 0.47567 Eigenvalues --- 0.47821 0.48009 0.50313 0.50826 0.51938 Eigenvalues --- 0.52887 0.53590 0.54132 0.56456 0.59742 Eigenvalues --- 0.63115 0.64845 1.25854 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 14 13 12 11 10 9 8 7 6 5 RFO step: Lambda=-3.68572209D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.94687 0.38254 -0.11634 -0.49719 0.17955 RFO-DIIS coefs: 0.33333 -0.06718 -0.13438 -0.03076 0.00355 Iteration 1 RMS(Cart)= 0.00202604 RMS(Int)= 0.00000068 Iteration 2 RMS(Cart)= 0.00000138 RMS(Int)= 0.00000006 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000006 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28377 0.00003 0.00002 0.00012 0.00014 3.28391 R2 3.24080 0.00001 0.00003 -0.00000 0.00003 3.24083 R3 2.56044 -0.00002 0.00007 -0.00009 -0.00002 2.56043 R4 2.53992 0.00004 -0.00007 0.00014 0.00006 2.53998 R5 2.65193 0.00000 -0.00023 0.00026 0.00002 2.65195 R6 1.84711 -0.00002 -0.00022 0.00005 -0.00017 1.84694 R7 2.55176 0.00004 0.00004 0.00000 0.00005 2.55181 R8 2.54386 -0.00005 0.00003 -0.00008 -0.00005 2.54381 R9 2.73194 -0.00000 -0.00010 0.00011 0.00001 2.73195 R10 2.49774 -0.00001 0.00001 -0.00004 -0.00002 2.49772 R11 2.56656 0.00001 -0.00005 0.00007 0.00002 2.56658 R12 2.49778 0.00005 -0.00001 0.00004 0.00003 2.49781 R13 2.46576 -0.00003 -0.00003 -0.00005 -0.00008 2.46569 R14 2.60512 0.00002 0.00000 0.00003 0.00003 2.60515 R15 2.19786 0.00001 -0.00003 0.00005 0.00001 2.19788 R16 2.04440 0.00001 0.00002 -0.00001 0.00001 2.04440 R17 2.04291 0.00001 0.00002 -0.00001 0.00001 2.04292 R18 2.93724 -0.00004 -0.00006 -0.00007 -0.00013 2.93711 R19 2.06207 0.00001 0.00005 -0.00005 0.00000 2.06207 R20 2.06230 0.00001 0.00005 -0.00004 0.00001 2.06231 R21 2.95965 0.00001 -0.00015 0.00015 0.00001 2.95966 R22 2.88204 -0.00006 -0.00001 -0.00017 -0.00017 2.88187 R23 2.89972 -0.00000 -0.00003 0.00002 -0.00001 2.89971 R24 2.84273 -0.00000 0.00003 -0.00009 -0.00006 2.84267 R25 2.06639 -0.00000 0.00005 -0.00005 -0.00000 2.06638 R26 2.06438 -0.00001 -0.00000 -0.00002 -0.00002 2.06436 R27 2.06550 0.00002 0.00001 0.00002 0.00003 2.06553 R28 2.06494 -0.00001 0.00001 -0.00003 -0.00001 2.06493 R29 2.59246 -0.00001 0.00000 -0.00001 -0.00001 2.59245 R30 2.04198 -0.00001 0.00001 -0.00002 -0.00001 2.04197 R31 2.77701 0.00001 -0.00002 0.00006 0.00004 2.77705 R32 2.70084 0.00001 0.00006 -0.00005 0.00001 2.70085 R33 2.65148 -0.00003 -0.00004 -0.00000 -0.00004 2.65144 R34 2.65030 -0.00003 -0.00005 0.00003 -0.00002 2.65028 R35 2.61760 0.00003 -0.00002 0.00007 0.00004 2.61765 R36 2.05051 -0.00000 0.00002 -0.00003 -0.00001 2.05050 R37 2.65089 -0.00004 -0.00002 -0.00004 -0.00005 2.65084 R38 2.04974 -0.00001 0.00002 -0.00003 -0.00002 2.04972 R39 2.64895 -0.00002 -0.00003 0.00001 -0.00002 2.64893 R40 2.61954 0.00003 -0.00002 0.00005 0.00003 2.61957 R41 2.04997 -0.00001 0.00001 -0.00004 -0.00002 2.04994 R42 2.04884 -0.00000 0.00001 -0.00001 -0.00001 2.04883 R43 2.63787 0.00000 -0.00002 0.00003 0.00001 2.63788 R44 2.63947 -0.00002 -0.00001 -0.00006 -0.00006 2.63941 R45 2.62056 -0.00003 0.00002 -0.00007 -0.00005 2.62051 R46 2.04610 0.00000 -0.00001 0.00002 0.00001 2.04611 R47 2.61997 -0.00000 -0.00002 0.00003 0.00001 2.61998 R48 2.62935 -0.00000 0.00002 -0.00003 -0.00001 2.62934 R49 2.04878 -0.00000 -0.00001 0.00001 -0.00000 2.04878 R50 2.61841 0.00002 -0.00003 0.00006 0.00003 2.61844 R51 2.04931 -0.00000 0.00001 -0.00001 -0.00000 2.04931 A1 1.56418 -0.00001 0.00008 -0.00015 -0.00006 1.56412 A2 1.85746 -0.00001 -0.00021 0.00031 0.00010 1.85756 A3 1.91342 -0.00001 -0.00012 0.00012 0.00000 1.91342 A4 2.11064 0.00001 0.00017 -0.00020 -0.00003 2.11061 A5 2.25873 0.00001 -0.00005 0.00006 0.00002 2.25875 A6 1.78728 0.00003 0.00020 -0.00020 0.00000 1.78728 A7 1.78475 0.00001 0.00019 -0.00019 -0.00000 1.78474 A8 1.96097 0.00003 0.00003 0.00001 0.00005 1.96102 A9 2.01077 -0.00003 -0.00023 0.00022 -0.00001 2.01077 A10 2.12123 0.00002 0.00012 -0.00010 0.00002 2.12126 A11 2.15116 0.00001 0.00010 -0.00013 -0.00002 2.15114 A12 1.92855 0.00000 -0.00004 0.00004 0.00000 1.92856 A13 2.14608 -0.00001 0.00006 -0.00006 -0.00000 2.14608 A14 2.20850 0.00001 -0.00002 0.00001 -0.00001 2.20849 A15 1.96933 -0.00001 0.00002 -0.00003 -0.00000 1.96933 A16 1.89882 -0.00001 -0.00009 -0.00012 -0.00022 1.89860 A17 1.85785 0.00000 0.00010 -0.00002 0.00008 1.85793 A18 1.92839 0.00000 -0.00009 0.00006 -0.00003 1.92836 A19 1.91183 0.00002 0.00001 0.00010 0.00011 1.91194 A20 1.89507 0.00000 0.00006 0.00001 0.00008 1.89514 A21 1.91794 0.00002 0.00014 -0.00011 0.00003 1.91797 A22 1.92595 -0.00000 -0.00006 0.00005 -0.00001 1.92595 A23 1.87174 -0.00002 -0.00021 0.00008 -0.00013 1.87162 A24 1.90699 -0.00001 0.00000 0.00000 0.00001 1.90700 A25 1.91490 -0.00001 0.00013 -0.00008 0.00005 1.91495 A26 1.92613 0.00002 -0.00001 0.00005 0.00004 1.92618 A27 1.94685 0.00000 -0.00004 0.00006 0.00002 1.94687 A28 1.92847 0.00000 0.00026 -0.00035 -0.00010 1.92838 A29 1.88418 -0.00000 -0.00022 0.00027 0.00005 1.88423 A30 1.91070 0.00000 -0.00016 0.00021 0.00005 1.91075 A31 1.90228 -0.00000 0.00000 -0.00006 -0.00005 1.90222 A32 1.89015 -0.00000 0.00016 -0.00013 0.00003 1.89019 A33 1.92411 0.00002 -0.00011 0.00025 0.00013 1.92424 A34 1.92637 -0.00000 0.00001 -0.00009 -0.00008 1.92629 A35 1.93105 -0.00001 0.00010 -0.00013 -0.00002 1.93102 A36 1.89646 -0.00000 -0.00002 -0.00001 -0.00003 1.89642 A37 1.89564 -0.00000 -0.00004 0.00006 0.00002 1.89566 A38 1.88932 0.00000 0.00006 -0.00008 -0.00001 1.88930 A39 1.98177 -0.00001 -0.00008 0.00008 0.00000 1.98177 A40 2.14296 -0.00006 0.00003 -0.00021 -0.00018 2.14278 A41 2.15814 0.00007 0.00005 0.00013 0.00018 2.15833 A42 1.92808 0.00002 -0.00011 0.00018 0.00007 1.92815 A43 2.10594 -0.00000 0.00006 -0.00004 0.00002 2.10596 A44 2.24888 -0.00002 0.00005 -0.00013 -0.00008 2.24880 A45 1.98968 -0.00003 0.00007 -0.00012 -0.00006 1.98962 A46 2.08860 0.00001 -0.00006 0.00009 0.00003 2.08863 A47 2.20481 0.00001 -0.00001 0.00004 0.00003 2.20484 A48 2.11533 0.00002 0.00006 0.00004 0.00010 2.11544 A49 2.09347 -0.00000 -0.00005 0.00000 -0.00005 2.09342 A50 2.07438 -0.00002 -0.00002 -0.00004 -0.00006 2.07433 A51 2.10890 0.00001 0.00001 0.00002 0.00003 2.10893 A52 2.09841 -0.00001 -0.00002 0.00001 -0.00001 2.09840 A53 2.07572 -0.00000 0.00001 -0.00004 -0.00002 2.07569 A54 2.09058 0.00001 0.00004 -0.00003 0.00002 2.09060 A55 2.09953 0.00000 0.00003 -0.00003 -0.00000 2.09953 A56 2.09304 -0.00001 -0.00008 0.00006 -0.00002 2.09302 A57 2.09411 0.00001 0.00005 -0.00002 0.00003 2.09414 A58 2.09594 0.00001 0.00004 -0.00004 0.00000 2.09594 A59 2.09313 -0.00002 -0.00009 0.00005 -0.00003 2.09309 A60 2.09054 0.00001 0.00007 -0.00006 0.00001 2.09055 A61 2.09307 -0.00001 -0.00008 0.00005 -0.00002 2.09305 A62 2.09957 0.00000 0.00001 0.00001 0.00002 2.09959 A63 2.10879 0.00001 -0.00002 0.00005 0.00003 2.10883 A64 2.08286 -0.00002 -0.00004 -0.00007 -0.00011 2.08275 A65 2.09150 0.00001 0.00006 0.00001 0.00008 2.09158 A66 2.09972 -0.00001 -0.00003 0.00007 0.00004 2.09976 A67 2.14158 -0.00000 0.00001 -0.00007 -0.00005 2.14152 A68 2.04181 0.00001 0.00002 -0.00001 0.00001 2.04182 A69 2.09512 -0.00000 0.00000 -0.00002 -0.00001 2.09511 A70 2.08640 0.00001 -0.00004 0.00014 0.00010 2.08650 A71 2.10166 -0.00001 0.00004 -0.00013 -0.00009 2.10157 A72 2.07019 -0.00001 0.00003 -0.00007 -0.00004 2.07014 A73 2.07625 -0.00000 -0.00001 0.00002 0.00001 2.07626 A74 2.13675 0.00001 -0.00001 0.00005 0.00003 2.13679 A75 2.06232 -0.00001 -0.00001 -0.00003 -0.00004 2.06228 A76 2.10084 0.00001 -0.00003 0.00006 0.00003 2.10087 A77 2.12003 0.00000 0.00004 -0.00003 0.00000 2.12003 A78 2.08257 0.00000 0.00003 -0.00001 0.00002 2.08258 A79 2.11945 0.00000 0.00004 -0.00002 0.00002 2.11946 A80 2.08117 -0.00000 -0.00007 0.00004 -0.00003 2.08114 A81 2.08333 0.00001 0.00005 -0.00005 -0.00000 2.08333 A82 2.05205 0.00000 -0.00002 0.00003 0.00001 2.05206 A83 2.14780 -0.00001 -0.00003 0.00002 -0.00001 2.14779 A84 3.14109 -0.00001 -0.00066 0.00059 -0.00007 3.14102 A85 3.14229 0.00001 0.00033 -0.00000 0.00032 3.14261 D1 0.00111 -0.00001 -0.00007 -0.00031 -0.00039 0.00072 D2 3.11690 -0.00001 -0.00000 -0.00011 -0.00011 3.11679 D3 0.00648 0.00001 0.00021 0.00023 0.00044 0.00692 D4 -3.11162 0.00000 0.00004 -0.00007 -0.00003 -3.11165 D5 1.26959 0.00001 0.00044 0.00029 0.00073 1.27031 D6 -0.83449 0.00001 0.00038 0.00033 0.00070 -0.83378 D7 -2.93308 -0.00000 0.00055 0.00018 0.00073 -2.93235 D8 0.00174 0.00000 -0.00006 0.00015 0.00009 0.00184 D9 3.11572 -0.00001 0.00021 -0.00039 -0.00018 3.11554 D10 -0.00262 -0.00001 -0.00006 -0.00018 -0.00024 -0.00286 D11 -3.13408 0.00000 -0.00018 0.00032 0.00014 -3.13394 D12 -3.11356 0.00000 -0.00036 0.00043 0.00007 -3.11349 D13 0.03817 0.00001 -0.00049 0.00093 0.00044 0.03861 D14 -1.56404 -0.00000 0.00057 0.00017 0.00074 -1.56330 D15 2.57258 0.00001 0.00074 0.00020 0.00094 2.57352 D16 0.53346 0.00001 0.00066 0.00026 0.00092 0.53438 D17 1.54388 -0.00001 0.00090 -0.00049 0.00041 1.54429 D18 -0.60268 -0.00000 0.00107 -0.00046 0.00061 -0.60207 D19 -2.64180 0.00000 0.00099 -0.00040 0.00058 -2.64121 D20 -0.00036 0.00001 0.00016 -0.00008 0.00008 -0.00028 D21 3.13377 -0.00000 -0.00007 0.00001 -0.00006 3.13371 D22 -0.00114 -0.00001 -0.00019 -0.00002 -0.00021 -0.00136 D23 -3.13513 -0.00000 0.00005 -0.00012 -0.00007 -3.13521 D24 0.00221 0.00001 0.00014 0.00012 0.00026 0.00247 D25 3.13322 -0.00000 0.00027 -0.00040 -0.00013 3.13309 D26 -0.00845 0.00001 -0.00008 0.00031 0.00023 -0.00822 D27 -3.12397 0.00001 -0.00016 0.00011 -0.00005 -3.12402 D28 0.01376 0.00000 0.00025 -0.00013 0.00012 0.01388 D29 3.14120 -0.00000 -0.00008 -0.00001 -0.00009 3.14111 D30 0.91991 0.00001 0.00067 0.00067 0.00134 0.92124 D31 3.03540 0.00001 0.00069 0.00066 0.00135 3.03675 D32 -1.13398 0.00003 0.00077 0.00068 0.00144 -1.13253 D33 3.04991 -0.00001 0.00050 0.00053 0.00103 3.05094 D34 -1.11778 -0.00001 0.00052 0.00053 0.00104 -1.11674 D35 0.99603 0.00001 0.00059 0.00054 0.00113 0.99716 D36 -1.14633 -0.00000 0.00052 0.00065 0.00117 -1.14516 D37 0.96917 0.00000 0.00054 0.00064 0.00119 0.97035 D38 3.08298 0.00002 0.00062 0.00066 0.00128 3.08425 D39 -1.05517 0.00001 0.00036 -0.00013 0.00024 -1.05493 D40 1.07451 0.00001 0.00031 -0.00007 0.00024 1.07475 D41 3.13851 0.00001 0.00052 -0.00026 0.00026 3.13877 D42 3.11740 -0.00001 0.00022 -0.00003 0.00020 3.11759 D43 -1.03611 -0.00000 0.00017 0.00003 0.00021 -1.03591 D44 1.02789 -0.00001 0.00038 -0.00016 0.00022 1.02811 D45 1.01043 -0.00000 0.00006 0.00004 0.00010 1.01053 D46 3.14010 0.00000 0.00001 0.00009 0.00011 3.14021 D47 -1.07908 -0.00000 0.00022 -0.00010 0.00012 -1.07896 D48 -0.01270 0.00000 0.00003 0.00015 0.00018 -0.01252 D49 -3.14048 0.00001 -0.00008 0.00034 0.00027 -3.14021 D50 2.06977 0.00000 0.00015 0.00002 0.00017 2.06993 D51 -1.05801 0.00001 0.00004 0.00022 0.00026 -1.05775 D52 -2.11119 0.00000 0.00023 0.00001 0.00024 -2.11095 D53 1.04422 0.00001 0.00012 0.00020 0.00033 1.04455 D54 1.00669 0.00000 0.00006 0.00037 0.00043 1.00713 D55 3.10190 0.00001 -0.00003 0.00045 0.00042 3.10233 D56 -1.09051 0.00000 0.00012 0.00022 0.00034 -1.09017 D57 -1.13320 -0.00000 -0.00012 0.00063 0.00051 -1.13269 D58 0.96201 0.00000 -0.00021 0.00071 0.00050 0.96251 D59 3.05278 -0.00000 -0.00006 0.00048 0.00041 3.05320 D60 3.08548 0.00000 -0.00023 0.00070 0.00047 3.08595 D61 -1.10249 0.00000 -0.00032 0.00078 0.00046 -1.10203 D62 0.98828 -0.00000 -0.00016 0.00054 0.00038 0.98866 D63 2.36448 -0.00001 -0.00189 0.00003 -0.00186 2.36262 D64 -0.80554 -0.00001 -0.00181 0.00025 -0.00156 -0.80709 D65 -1.76791 -0.00000 -0.00187 0.00001 -0.00186 -1.76977 D66 1.34526 -0.00000 -0.00179 0.00023 -0.00156 1.34370 D67 0.30413 -0.00001 -0.00186 -0.00002 -0.00188 0.30225 D68 -2.86588 -0.00001 -0.00178 0.00020 -0.00158 -2.86746 D69 -0.01265 -0.00001 -0.00030 -0.00011 -0.00041 -0.01306 D70 -3.13898 -0.00001 0.00006 -0.00024 -0.00018 -3.13916 D71 3.10300 0.00000 -0.00012 0.00022 0.00011 3.10311 D72 -0.02333 0.00001 0.00024 0.00009 0.00034 -0.02300 D73 2.86564 0.00001 0.00066 0.00048 0.00115 2.86678 D74 -0.27735 0.00001 0.00054 0.00057 0.00111 -0.27624 D75 -0.29200 0.00000 0.00029 0.00062 0.00090 -0.29110 D76 2.84820 0.00000 0.00017 0.00070 0.00087 2.84907 D77 3.12958 0.00000 -0.00013 0.00014 0.00001 3.12959 D78 -0.03114 0.00000 -0.00015 0.00018 0.00003 -0.03111 D79 -0.01063 0.00000 -0.00002 0.00005 0.00004 -0.01059 D80 3.11183 0.00000 -0.00003 0.00009 0.00006 3.11189 D81 -3.13279 0.00000 0.00013 -0.00010 0.00003 -3.13275 D82 0.00043 0.00000 0.00017 -0.00009 0.00009 0.00052 D83 0.00744 -0.00000 0.00002 -0.00002 -0.00000 0.00744 D84 3.14066 -0.00000 0.00006 -0.00000 0.00005 3.14071 D85 0.00644 -0.00000 -0.00001 -0.00003 -0.00004 0.00640 D86 3.13845 -0.00000 0.00001 -0.00004 -0.00004 3.13842 D87 -3.11627 -0.00000 0.00001 -0.00007 -0.00007 -3.11634 D88 0.01574 -0.00000 0.00002 -0.00008 -0.00006 0.01568 D89 3.13927 -0.00000 0.00007 -0.00007 -0.00001 3.13927 D90 0.00106 -0.00000 0.00003 -0.00002 0.00001 0.00107 D91 0.00722 -0.00000 0.00005 -0.00007 -0.00001 0.00721 D92 -3.13099 0.00000 0.00002 -0.00001 0.00000 -3.13098 D93 3.14078 0.00000 -0.00007 0.00011 0.00004 3.14082 D94 0.00277 0.00000 -0.00007 0.00007 0.00000 0.00277 D95 -0.00420 0.00000 -0.00003 0.00006 0.00003 -0.00417 D96 3.14098 -0.00000 -0.00004 0.00002 -0.00002 3.14096 D97 -0.00012 -0.00000 0.00001 -0.00004 -0.00003 -0.00015 D98 -3.13330 -0.00000 -0.00003 -0.00005 -0.00008 -3.13338 D99 3.13787 0.00000 0.00001 -0.00000 0.00001 3.13788 D100 0.00469 0.00000 -0.00003 -0.00001 -0.00004 0.00465 D101 -3.12830 0.00000 -0.00012 0.00006 -0.00006 -3.12836 D102 0.01267 0.00000 -0.00024 0.00023 -0.00001 0.01266 D103 0.00025 -0.00001 -0.00002 -0.00013 -0.00015 0.00010 D104 3.14122 -0.00000 -0.00014 0.00004 -0.00010 3.14112 D105 -0.01072 -0.00000 0.00015 -0.00026 -0.00010 -0.01082 D106 3.12847 0.00000 0.00010 0.00006 0.00016 3.12862 D107 -3.13892 0.00001 0.00005 -0.00006 -0.00001 -3.13894 D108 0.00026 0.00001 -0.00001 0.00025 0.00024 0.00050 D109 3.14108 0.00000 -0.00001 0.00003 0.00002 3.14110 D110 -0.00058 -0.00000 0.00005 -0.00012 -0.00006 -0.00064 D111 0.00012 -0.00000 0.00012 -0.00014 -0.00003 0.00009 D112 -3.14154 -0.00000 0.00018 -0.00029 -0.00011 3.14153 D113 -3.14128 0.00000 -0.00000 0.00011 0.00010 -3.14118 D114 0.00015 -0.00000 0.00002 -0.00004 -0.00002 0.00013 D115 0.00037 0.00001 -0.00006 0.00025 0.00019 0.00056 D116 -3.14138 0.00000 -0.00004 0.00010 0.00006 -3.14131 D117 0.00014 -0.00000 0.00004 -0.00013 -0.00010 0.00004 D118 -3.14069 -0.00000 0.00004 -0.00013 -0.00010 -3.14079 D119 -3.14130 0.00000 0.00001 0.00002 0.00003 -3.14127 D120 0.00106 0.00000 0.00001 0.00002 0.00003 0.00108 D121 3.13877 -0.00000 -0.00006 0.00019 0.00013 3.13890 D122 -0.00046 -0.00000 -0.00001 -0.00012 -0.00012 -0.00058 D123 -0.00357 0.00000 -0.00006 0.00019 0.00013 -0.00344 D124 3.14039 -0.00000 -0.00000 -0.00012 -0.00012 3.14027 Item Value Threshold Converged? Maximum Force 0.000068 0.000002 NO RMS Force 0.000014 0.000001 NO Maximum Displacement 0.010058 0.000006 NO RMS Displacement 0.002026 0.000004 NO Predicted change in Energy=-1.809388D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965397 7.976193 6.695581 2 9 0 -2.000496 10.813967 2.790679 3 9 0 2.384781 9.356243 -0.047236 4 8 0 1.084273 8.429846 4.473307 5 7 0 1.112339 11.209504 5.093704 6 7 0 2.117407 10.936927 5.953360 7 7 0 2.694174 12.635140 4.573436 8 7 0 -0.488004 7.380454 6.491568 9 7 0 3.764714 4.203192 11.976435 10 6 0 3.038839 11.816557 5.600945 11 6 0 1.474080 12.219509 4.280625 12 6 0 -0.110437 10.438465 5.111649 13 6 0 -0.053939 9.196257 4.179215 14 6 0 -1.351701 8.342126 4.377218 15 6 0 -1.366106 7.116597 3.453940 16 6 0 -1.473717 7.893743 5.807924 17 6 0 -2.183539 7.276324 8.052055 18 6 0 -0.863292 7.031126 7.771266 19 6 0 2.980924 4.685575 11.265308 20 6 0 0.124551 6.436175 8.682189 21 6 0 -0.109002 6.368531 10.064044 22 6 0 0.821308 5.793301 10.913993 23 6 0 2.016766 5.277461 10.391948 24 6 0 2.265729 5.347068 9.014236 25 6 0 1.325733 5.921674 8.172905 26 6 0 0.067907 9.647602 2.727621 27 6 0 1.184608 9.290146 1.970152 28 6 0 1.297210 9.716743 0.655498 29 6 0 0.330741 10.499202 0.042392 30 6 0 -0.787956 10.863106 0.785389 31 6 0 -0.898263 10.436419 2.099052 32 1 0 3.991882 11.872428 6.109854 33 1 0 0.825820 12.617033 3.512228 34 1 0 0.907706 7.989270 5.327675 35 1 0 -2.211372 8.975410 4.141379 36 1 0 -2.733837 7.067610 8.958270 37 1 0 -1.018310 6.784468 10.485415 38 1 0 0.633089 5.748296 11.981255 39 1 0 3.190475 4.948674 8.610650 40 1 0 1.513932 5.969133 7.106224 41 1 0 1.959440 8.679634 2.416542 42 1 0 0.452748 10.813874 -0.987904 43 1 0 -1.576423 11.473183 0.358593 44 1 0 -0.940247 11.089173 4.831087 45 1 0 -0.256226 10.114182 6.143437 46 1 0 -0.484167 6.497489 3.633538 47 1 0 -2.259489 6.513701 3.635872 48 1 0 -1.368613 7.424278 2.405442 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.922626 0.000000 3 F 8.717484 5.423041 0.000000 4 O 4.641566 4.246301 4.794251 0.000000 5 N 5.445020 3.892316 5.610967 2.848189 0.000000 6 N 5.928890 5.193726 6.211055 3.089236 1.350358 7 N 7.631516 5.341799 5.674283 4.504032 2.192103 8 N 2.556170 5.270031 7.410304 2.765259 4.379127 9 N 9.349725 12.701107 13.153966 9.019219 10.173273 10 C 7.210927 5.856422 6.195392 4.069608 2.082596 11 C 6.598992 4.033381 5.268590 3.814527 1.346129 12 C 4.089306 3.016658 5.831930 2.422677 1.445685 13 C 4.036985 2.886885 4.882196 1.403354 2.499932 14 C 2.848285 3.007996 5.879246 2.439446 3.847949 15 C 3.715491 3.809581 5.598518 2.961096 5.058005 16 C 1.737769 4.231899 7.163087 2.934608 4.265217 17 C 1.714975 6.342751 9.528595 4.981630 5.923222 18 C 2.543442 6.356836 8.779814 4.077495 5.341470 19 C 8.189585 11.584087 12.253333 7.984242 9.172892 20 C 3.983221 7.641386 9.478307 4.755048 6.052902 21 C 4.700013 8.731637 10.834360 6.076945 7.044926 22 C 6.074468 9.957806 11.631317 6.964407 7.955861 23 C 6.765223 10.225976 11.213762 6.770331 8.004905 24 C 6.297075 9.317743 9.909487 5.614214 7.146260 25 C 4.981700 7.997917 8.971542 4.476187 6.122758 26 C 5.266806 2.375431 3.626655 2.358675 3.021378 27 C 6.424850 3.624940 2.348326 2.648767 3.666843 28 C 7.594863 4.078942 1.344101 4.034490 4.686170 29 C 7.841876 3.617572 2.352333 4.948035 5.160541 30 C 6.928627 2.343897 3.609732 4.798618 4.721514 31 C 5.608371 1.354920 4.068380 3.686986 3.688919 32 H 7.995465 6.931512 6.842786 4.794148 3.124707 33 H 6.785606 3.429248 5.072760 4.303836 2.136422 34 H 4.107587 4.782563 5.739341 0.977358 3.235202 35 H 2.844457 2.291102 6.230101 3.356947 4.116450 36 H 2.449266 7.253423 10.608357 6.045539 6.847133 37 H 4.424274 8.741310 11.363617 6.578265 7.293227 38 H 6.771335 10.819588 12.679523 7.985209 8.803001 39 H 7.122368 9.758068 9.748579 5.802780 7.475664 40 H 4.925578 7.378858 7.962593 3.629321 5.627878 41 H 6.561937 4.514028 2.590158 2.249132 3.779553 42 H 8.875365 4.505120 2.596593 5.992265 6.130053 43 H 7.369912 2.555278 4.509686 5.768195 5.451628 44 H 4.155504 2.315843 6.152796 3.361355 2.072814 45 H 3.495064 3.843587 6.773022 2.724566 2.043194 46 H 4.209415 4.652059 5.472791 2.626636 5.184979 47 H 3.463958 4.390184 6.573779 3.943811 5.961968 48 H 4.610816 3.469536 4.882221 3.362124 5.264011 6 7 8 9 10 6 N 0.000000 7 N 2.262914 0.000000 8 N 4.441435 6.435621 0.000000 9 N 9.183368 11.271566 7.633110 0.000000 10 C 1.321734 1.358178 5.736797 9.956761 0.000000 11 C 2.203843 1.321785 5.670494 11.346093 2.086644 12 C 2.433153 3.602901 3.376118 10.050906 3.472245 13 C 3.300343 4.419666 2.971958 10.015461 4.295644 14 C 4.609981 5.902337 2.478157 10.052690 5.731145 15 C 5.742551 6.942151 3.172991 10.365624 6.789904 16 C 4.709384 6.432428 1.304786 8.894485 5.982848 17 C 6.025169 8.038021 2.306685 7.760581 7.341313 18 C 5.238763 7.367948 1.378585 6.862878 6.545019 19 C 8.248748 10.395141 6.487250 1.163066 9.107099 20 C 5.628033 7.868417 2.462865 5.393427 6.850959 21 C 6.536426 8.790618 3.732320 4.832350 7.714217 22 C 7.262551 9.514255 4.877621 3.510110 8.332199 23 C 7.193104 9.404754 5.090129 2.592292 8.170564 24 C 6.374754 8.545190 4.252242 3.511414 7.355443 25 C 5.541290 7.739472 2.871336 4.834113 6.655776 26 C 4.033385 4.385167 4.429029 11.351147 4.667632 27 C 4.409983 4.499429 5.185342 11.517802 4.796205 28 C 5.498083 5.081219 6.534903 12.831658 5.648003 29 C 6.190583 5.538809 7.210326 13.923121 6.321925 30 C 5.929124 5.441933 6.691735 13.795679 6.224388 31 C 4.919397 4.884931 5.366697 12.576135 5.446908 32 H 2.100788 2.150897 6.355543 9.658445 1.081851 33 H 3.232658 2.148775 6.166390 12.291160 3.146578 34 H 3.247082 5.034328 1.916589 8.167184 4.389138 35 H 5.086173 6.135526 3.322240 10.948780 6.145500 36 H 6.894611 8.926783 3.350560 7.716566 8.194383 37 H 6.900374 9.108479 4.072742 5.635907 8.101877 38 H 8.090773 10.322426 5.835876 3.492055 9.127966 39 H 6.638662 8.696388 4.892368 3.494854 7.499942 40 H 5.135393 7.227976 2.525347 5.648320 6.227646 41 H 4.198739 4.564871 4.927849 10.709300 4.598457 42 H 7.139144 6.266538 8.283472 14.924621 7.148858 43 H 6.725575 6.111713 7.453085 14.709003 6.992910 44 H 3.260663 3.957956 4.088560 10.982231 4.117632 45 H 2.519359 4.186286 2.765536 9.226680 3.748309 46 H 5.644322 6.975387 2.991317 9.639539 6.676432 47 H 6.640248 7.930310 3.470507 10.544878 7.749456 48 H 6.089233 6.954100 4.180170 11.328298 6.994925 11 12 13 14 15 11 C 0.000000 12 C 2.524561 0.000000 13 C 3.388978 1.554253 0.000000 14 C 4.798798 2.544555 1.566184 0.000000 15 C 5.898286 3.919121 2.563746 1.534461 0.000000 16 C 5.452926 2.969671 2.522897 1.504278 2.481285 17 C 7.213662 4.789872 4.818737 3.915649 4.672940 18 C 6.675867 4.387518 4.271496 3.671080 4.347348 19 C 10.383473 8.973281 8.931369 8.921198 9.264125 20 C 7.392019 5.368641 5.284571 4.934039 5.479017 21 C 8.377829 6.410194 6.529187 6.146492 6.770036 22 C 9.258716 7.490854 7.596276 7.344923 7.885955 23 C 9.264707 7.683913 7.631699 7.544250 7.934873 24 C 8.382376 6.840956 6.601102 6.599857 6.873017 25 C 7.405036 5.642276 5.345648 5.237793 5.562595 26 C 3.317204 2.518105 1.525019 2.537859 2.998320 27 C 3.742091 3.586751 2.534319 3.622924 3.664982 28 C 4.408704 4.728597 3.809605 4.770483 4.656747 29 C 4.714796 5.088780 4.354187 5.125847 5.095092 30 C 4.378734 4.399531 3.851651 4.424295 4.635919 31 C 3.683298 3.113906 2.564753 3.127572 3.616049 32 H 3.131433 4.458889 5.220912 6.634678 7.640671 33 H 1.081065 2.860224 3.594517 4.874899 5.921379 34 H 4.394544 2.661173 1.923679 2.476448 3.072892 35 H 4.911835 2.737861 2.169038 1.093483 2.154584 36 H 8.131973 5.748163 5.878126 4.951840 5.671925 37 H 8.616907 6.561501 6.820183 6.312488 7.047901 38 H 10.093738 8.351168 8.557586 8.275791 8.864769 39 H 8.634822 7.299098 6.943039 7.075932 7.214844 40 H 6.859504 5.156727 4.630328 4.614154 4.790665 41 H 4.030023 3.826418 2.725364 3.862877 3.818185 42 H 5.547642 6.136991 5.438064 6.176578 6.058718 43 H 5.024431 5.080481 4.701010 5.099350 5.348387 44 H 2.722066 1.091201 2.189431 2.814527 4.226020 45 H 3.300973 1.091330 2.177539 2.731260 4.177409 46 H 6.082348 4.225610 2.786792 2.169876 1.092414 47 H 6.849196 4.711699 3.515079 2.171822 1.093030 48 H 5.881450 4.241684 2.830998 2.175001 1.092713 16 17 18 19 20 16 C 0.000000 17 C 2.433346 0.000000 18 C 2.229673 1.371865 0.000000 19 C 7.740750 6.611252 5.699818 0.000000 20 C 3.597272 2.535784 1.469552 4.230362 0.000000 21 C 4.722635 3.029174 2.502961 3.717931 1.403084 22 C 5.979209 4.406717 3.774496 2.452431 2.424810 23 C 6.327850 5.207026 4.270603 1.429226 2.801137 24 C 5.545219 4.944068 3.764545 2.452835 2.425088 25 C 4.161624 3.763598 2.486771 3.718945 1.402470 26 C 3.865345 6.248324 5.757728 10.295604 6.765601 27 C 4.872898 7.238055 6.553625 10.527523 7.370232 28 C 6.127713 8.531138 7.906610 11.862361 8.750145 29 C 6.579198 8.992399 8.555043 12.914161 9.549701 30 C 5.874797 8.222960 7.968201 12.735581 9.098892 31 C 4.533440 6.861222 6.615985 11.495239 7.770829 32 H 6.767118 7.939278 7.054872 8.902336 7.150245 33 H 5.733024 7.628200 7.224601 11.298794 8.088466 34 H 2.431243 4.181666 3.166325 7.104091 3.778651 35 H 2.119319 4.263925 4.332857 9.803723 5.702913 36 H 3.492145 1.080563 2.215682 6.607194 2.940292 37 H 4.828748 2.742430 2.729738 4.583389 2.163114 38 H 6.866701 5.070195 4.648528 2.674749 3.408170 39 H 6.187357 5.883027 4.634026 2.675882 3.408470 40 H 3.783617 4.034184 2.687249 4.593208 2.152249 41 H 4.889342 7.133902 6.273633 9.761997 6.903496 42 H 7.643410 10.059082 9.631418 13.931580 10.619919 43 H 6.520594 8.784734 8.671110 13.630754 9.876589 44 H 3.383722 5.143756 5.011818 9.888420 6.133121 45 H 2.554449 3.925659 3.538869 8.135261 4.485308 46 H 2.767072 4.797680 4.189189 8.575185 5.085585 47 H 2.690680 4.482190 4.395290 9.434631 5.581664 48 H 3.436324 5.707033 5.403886 10.242860 6.527131 21 22 23 24 25 21 C 0.000000 22 C 1.385200 0.000000 23 C 2.411813 1.402762 0.000000 24 C 2.790131 2.427870 1.401755 0.000000 25 C 2.415482 2.790070 2.411782 1.386219 0.000000 26 C 8.037829 9.079644 9.035380 7.927581 6.716828 27 C 8.701744 9.610006 9.365937 8.144680 7.059792 28 C 10.085073 10.993480 10.724899 9.481593 8.421091 29 C 10.848471 11.856554 11.714203 10.525334 9.383443 30 C 10.332261 11.440335 11.460884 10.366561 9.135689 31 C 8.978404 10.110324 10.192368 9.150525 7.888014 32 H 7.921222 8.371862 8.107466 7.348154 6.839298 33 H 9.101866 10.067247 10.130065 9.230267 8.173105 34 H 5.108197 6.003057 5.850708 4.734574 3.541896 35 H 6.803951 8.074111 8.403666 7.546791 6.171679 36 H 2.932782 4.252973 5.275254 5.287633 4.290697 37 H 1.085080 2.133140 3.389911 3.874971 3.403918 38 H 2.147344 1.084665 2.159200 3.410234 3.874706 39 H 3.874906 3.410533 2.158406 1.084783 2.148397 40 H 3.397372 3.874242 3.395178 2.143053 1.084195 41 H 8.252511 9.046156 8.670938 7.397931 6.414331 42 H 11.925695 12.922738 12.751433 11.541910 10.421907 43 H 11.063750 12.224019 12.327456 11.278811 10.015249 44 H 7.096427 8.255367 8.569895 7.794151 6.557855 45 H 5.424273 6.526048 6.827167 6.109593 4.919193 46 H 6.442731 7.430018 7.308847 6.151204 4.920686 47 H 6.779901 7.936078 8.090686 7.124986 5.812828 48 H 7.832969 8.935954 8.936100 7.823005 6.540714 26 27 28 29 30 26 C 0.000000 27 C 1.395907 0.000000 28 C 2.410324 1.386715 0.000000 29 C 2.829268 2.430465 1.386435 0.000000 30 C 2.445857 2.787270 2.383052 1.391386 0.000000 31 C 1.396716 2.380947 2.724314 2.396715 1.385619 32 H 5.637990 5.629041 6.454320 7.218297 7.226031 33 H 3.163473 3.684414 4.098146 4.095128 3.621628 34 H 3.196187 3.611360 4.996511 5.879359 5.636184 35 H 2.765080 4.043015 5.001109 5.058258 4.105140 36 H 7.302541 8.314306 9.602253 10.032962 9.218905 37 H 8.340309 9.145544 10.516042 11.165836 10.525153 38 H 10.057522 10.633488 12.019251 12.852975 12.390644 39 H 8.151097 8.183404 9.465906 10.601956 10.585042 40 H 5.898668 6.125098 7.463472 8.474620 8.318811 41 H 2.147470 1.082752 2.148353 3.405888 3.869935 42 H 3.913237 3.406972 2.148856 1.084166 2.164796 43 H 3.413043 3.871184 3.380976 2.164693 1.084448 44 H 2.742092 3.992050 4.932071 4.989496 4.054870 45 H 3.462738 4.491253 5.717394 6.141296 5.436203 46 H 3.323956 3.653847 4.733458 5.438208 5.221384 47 H 4.007871 4.727058 5.638459 5.958742 5.404441 48 H 2.666563 3.192159 3.927380 4.234024 3.845422 31 32 33 34 35 31 C 0.000000 32 H 6.485536 0.000000 33 H 3.118430 4.162457 0.000000 34 H 4.435546 5.020246 4.971795 0.000000 35 H 2.833707 7.123762 4.783491 3.479716 0.000000 36 H 7.859203 8.742714 8.551410 5.224128 5.207217 37 H 9.147799 8.374658 9.276042 5.635899 6.816921 38 H 11.044522 9.124682 10.906012 7.026201 8.942532 39 H 9.446376 7.405039 9.507325 5.023363 8.085106 40 H 7.130715 6.479343 7.588470 2.758931 5.630800 41 H 3.369504 5.288224 4.241313 3.171347 4.523076 42 H 3.390724 8.001512 4.862280 6.933392 6.065232 43 H 2.136347 8.015137 4.126085 6.557463 4.577280 44 H 2.809246 5.155059 2.681928 3.642929 2.561142 45 H 4.107688 4.597714 3.789241 2.556454 3.021198 46 H 4.247504 7.420049 6.259361 2.651947 3.062880 47 H 4.427467 8.597452 6.839962 3.882090 2.513536 48 H 3.064000 7.889462 5.745017 3.747037 2.475829 36 37 38 39 40 36 H 0.000000 37 H 2.314168 0.000000 38 H 4.713303 2.457297 0.000000 39 H 6.301445 4.959713 4.305879 0.000000 40 H 4.762381 4.300692 4.958889 2.472939 0.000000 41 H 8.210948 8.807120 10.091367 7.335018 5.434925 42 H 11.095729 12.248966 13.924500 11.577044 9.492762 43 H 9.731552 11.173542 13.143155 11.549414 9.239880 44 H 6.035194 7.106898 9.062299 8.309855 6.116703 45 H 4.831505 5.524540 7.343838 6.682017 4.608888 46 H 5.808513 6.878654 8.455408 6.377575 4.041176 47 H 5.372126 6.966353 8.865566 7.543197 5.155444 48 H 6.703029 8.112831 9.925317 8.088170 5.702969 41 42 43 44 45 41 H 0.000000 42 H 4.291311 0.000000 43 H 4.953927 2.522951 0.000000 44 H 4.477062 5.989732 4.533804 0.000000 45 H 4.566930 7.200573 6.087218 1.772218 0.000000 46 H 3.494861 6.392708 6.056056 4.767148 4.408177 47 H 4.896671 6.872192 5.983611 4.909570 4.823319 48 H 3.556962 5.130450 4.541631 4.415734 4.737678 46 47 48 46 H 0.000000 47 H 1.775397 0.000000 48 H 1.774655 1.771092 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2295734 0.0722195 0.0655266 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2354560378 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-53453.chk" B after Tr= -0.002556 0.000501 -0.000227 Rot= 1.000000 -0.000007 -0.000021 0.000066 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= 40671372. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 3363. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 2422 615. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1520. Iteration 1 A^-1*A deviation from orthogonality is 2.68D-15 for 1101 308. Error on total polarization charges = 0.00935 SCF Done: E(RAPF) = -1794.20712082 A.U. after 7 cycles NFock= 7 Conv=0.69D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000013714 -0.000008997 0.000006494 2 9 0.000009769 0.000005010 -0.000005209 3 9 0.000012770 -0.000002095 -0.000009044 4 8 0.000014839 0.000004914 -0.000023275 5 7 -0.000033949 0.000025631 -0.000014844 6 7 0.000019660 0.000020875 -0.000009115 7 7 0.000019183 -0.000011561 0.000000957 8 7 -0.000027868 0.000006391 -0.000016556 9 7 -0.000001715 0.000005857 -0.000004292 10 6 0.000024290 -0.000002029 0.000025166 11 6 -0.000021853 -0.000025578 0.000015958 12 6 0.000003337 -0.000031981 -0.000015647 13 6 -0.000013925 0.000042196 -0.000022389 14 6 -0.000008954 -0.000023442 -0.000001001 15 6 0.000010616 0.000002088 0.000004719 16 6 0.000042882 0.000003687 0.000005877 17 6 0.000003020 0.000019672 -0.000011916 18 6 0.000003656 -0.000019251 0.000021429 19 6 0.000005180 -0.000017033 0.000008483 20 6 0.000001824 0.000001170 -0.000003905 21 6 -0.000002029 -0.000002711 -0.000023528 22 6 0.000018342 -0.000007769 -0.000005677 23 6 -0.000011484 0.000008583 0.000002127 24 6 -0.000001755 0.000000179 0.000005200 25 6 -0.000010972 0.000008550 0.000007595 26 6 -0.000000673 -0.000009964 0.000004932 27 6 0.000005904 0.000003468 -0.000003666 28 6 -0.000024063 0.000004441 0.000022654 29 6 0.000009050 0.000000966 -0.000005362 30 6 0.000001577 0.000001135 -0.000004811 31 6 -0.000015231 0.000003599 0.000009501 32 1 0.000005081 0.000003282 0.000000271 33 1 -0.000005008 0.000003700 0.000002589 34 1 -0.000007492 -0.000018257 0.000032725 35 1 0.000003018 -0.000001512 0.000003048 36 1 0.000001947 0.000001283 0.000001131 37 1 -0.000001210 -0.000003089 0.000001075 38 1 0.000001863 -0.000001732 -0.000002601 39 1 -0.000003273 0.000000083 0.000002712 40 1 -0.000002863 -0.000001072 -0.000001588 41 1 0.000000353 0.000000264 -0.000004039 42 1 -0.000001279 0.000001018 0.000001895 43 1 0.000000377 0.000001193 -0.000000506 44 1 -0.000002547 0.000004403 -0.000004899 45 1 0.000004344 0.000003383 0.000005817 46 1 -0.000003896 0.000000423 -0.000003199 47 1 -0.000006091 -0.000003153 -0.000000375 48 1 -0.000001040 0.000003782 0.000005088 ------------------------------------------------------------------- Cartesian Forces: Max 0.000042882 RMS 0.000012368 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000038247 RMS 0.000007029 Search for a local minimum. Step number 15 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 DE= -1.88D-07 DEPred=-1.81D-07 R= 1.04D+00 Trust test= 1.04D+00 RLast= 6.69D-03 DXMaxT set to 7.08D-02 ITU= 0 0 1 0 0 1 1 -1 1 -1 1 -1 -1 1 0 Eigenvalues --- 0.00222 0.00295 0.00321 0.00700 0.00861 Eigenvalues --- 0.00931 0.01105 0.01289 0.01552 0.01604 Eigenvalues --- 0.01791 0.01871 0.02054 0.02063 0.02068 Eigenvalues --- 0.02130 0.02136 0.02149 0.02173 0.02174 Eigenvalues --- 0.02178 0.02203 0.02205 0.02209 0.02228 Eigenvalues --- 0.02230 0.02236 0.02249 0.02259 0.02261 Eigenvalues --- 0.02384 0.02453 0.02490 0.02711 0.03077 Eigenvalues --- 0.04395 0.04575 0.04852 0.05120 0.05426 Eigenvalues --- 0.05553 0.05612 0.05707 0.05945 0.06566 Eigenvalues --- 0.06991 0.08229 0.08428 0.09626 0.12713 Eigenvalues --- 0.15365 0.15596 0.15752 0.15985 0.15999 Eigenvalues --- 0.16000 0.16000 0.16001 0.16003 0.16005 Eigenvalues --- 0.16018 0.16033 0.16138 0.16797 0.18148 Eigenvalues --- 0.18914 0.19523 0.20470 0.21946 0.22090 Eigenvalues --- 0.22404 0.22701 0.22903 0.23389 0.23648 Eigenvalues --- 0.23963 0.24592 0.24904 0.24977 0.25022 Eigenvalues --- 0.25049 0.25106 0.25191 0.25797 0.26126 Eigenvalues --- 0.27250 0.27432 0.29105 0.29648 0.30654 Eigenvalues --- 0.30935 0.32659 0.33619 0.34382 0.34460 Eigenvalues --- 0.34534 0.34592 0.34700 0.34793 0.35323 Eigenvalues --- 0.35414 0.35448 0.35452 0.35486 0.35494 Eigenvalues --- 0.35668 0.35827 0.35869 0.35969 0.36235 Eigenvalues --- 0.38816 0.39458 0.40985 0.41624 0.42337 Eigenvalues --- 0.42940 0.43293 0.45365 0.46285 0.46466 Eigenvalues --- 0.46702 0.46799 0.46868 0.47384 0.47576 Eigenvalues --- 0.47783 0.48002 0.49991 0.50858 0.52007 Eigenvalues --- 0.53280 0.54027 0.55359 0.56196 0.59527 Eigenvalues --- 0.63225 0.64977 1.25932 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 15 14 13 12 11 10 9 8 7 6 RFO step: Lambda=-9.58116535D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.07611 0.12143 -0.09255 -0.05850 -0.23348 RFO-DIIS coefs: 0.03089 0.14001 0.00292 -0.00581 0.01899 Iteration 1 RMS(Cart)= 0.00048400 RMS(Int)= 0.00000006 Iteration 2 RMS(Cart)= 0.00000021 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28391 0.00001 0.00009 -0.00001 0.00008 3.28399 R2 3.24083 -0.00001 0.00001 -0.00001 -0.00001 3.24083 R3 2.56043 -0.00001 -0.00001 -0.00001 -0.00002 2.56041 R4 2.53998 0.00002 0.00003 0.00001 0.00004 2.54002 R5 2.65195 0.00002 -0.00001 0.00004 0.00003 2.65199 R6 1.84694 0.00004 -0.00014 0.00013 -0.00001 1.84693 R7 2.55181 0.00003 -0.00000 0.00005 0.00005 2.55186 R8 2.54381 -0.00003 0.00001 -0.00006 -0.00004 2.54377 R9 2.73195 0.00001 0.00004 -0.00000 0.00004 2.73199 R10 2.49772 -0.00000 -0.00001 0.00000 -0.00001 2.49771 R11 2.56658 -0.00000 0.00001 -0.00001 0.00000 2.56659 R12 2.49781 0.00003 -0.00002 0.00006 0.00004 2.49785 R13 2.46569 -0.00002 -0.00004 -0.00002 -0.00006 2.46563 R14 2.60515 0.00001 0.00003 -0.00000 0.00002 2.60517 R15 2.19788 -0.00001 0.00001 -0.00001 0.00000 2.19788 R16 2.04440 0.00000 -0.00001 0.00002 0.00001 2.04441 R17 2.04292 0.00000 -0.00001 0.00001 0.00001 2.04292 R18 2.93711 -0.00001 -0.00004 -0.00001 -0.00005 2.93706 R19 2.06207 0.00001 0.00000 0.00001 0.00001 2.06208 R20 2.06231 0.00000 -0.00001 0.00002 0.00001 2.06232 R21 2.95966 0.00001 -0.00002 0.00006 0.00003 2.95969 R22 2.88187 -0.00000 -0.00006 0.00001 -0.00005 2.88182 R23 2.89971 -0.00000 -0.00001 -0.00000 -0.00002 2.89969 R24 2.84267 -0.00000 -0.00000 -0.00002 -0.00002 2.84265 R25 2.06638 -0.00000 -0.00001 -0.00000 -0.00001 2.06637 R26 2.06436 -0.00000 -0.00000 -0.00001 -0.00001 2.06435 R27 2.06553 0.00001 -0.00000 0.00002 0.00002 2.06555 R28 2.06493 -0.00000 0.00001 -0.00002 -0.00001 2.06492 R29 2.59245 -0.00000 -0.00000 -0.00000 -0.00000 2.59245 R30 2.04197 -0.00000 0.00000 -0.00000 -0.00000 2.04197 R31 2.77705 -0.00001 0.00002 -0.00003 -0.00001 2.77704 R32 2.70085 0.00001 -0.00001 0.00003 0.00001 2.70086 R33 2.65144 -0.00002 0.00001 -0.00004 -0.00003 2.65142 R34 2.65028 -0.00002 0.00003 -0.00005 -0.00002 2.65027 R35 2.61765 0.00001 -0.00000 0.00002 0.00002 2.61767 R36 2.05050 0.00000 -0.00000 0.00000 -0.00000 2.05050 R37 2.65084 -0.00002 0.00001 -0.00005 -0.00004 2.65080 R38 2.04972 -0.00000 0.00000 -0.00001 -0.00001 2.04971 R39 2.64893 -0.00001 0.00001 -0.00002 -0.00001 2.64892 R40 2.61957 0.00001 -0.00001 0.00002 0.00001 2.61958 R41 2.04994 -0.00000 0.00000 -0.00001 -0.00001 2.04993 R42 2.04883 0.00000 -0.00000 0.00000 -0.00000 2.04883 R43 2.63788 0.00000 0.00001 -0.00000 0.00001 2.63789 R44 2.63941 0.00001 -0.00003 0.00003 0.00000 2.63941 R45 2.62051 -0.00001 -0.00001 -0.00002 -0.00003 2.62049 R46 2.04611 -0.00000 0.00000 -0.00000 -0.00000 2.04610 R47 2.61998 -0.00001 0.00001 -0.00002 -0.00000 2.61998 R48 2.62934 -0.00000 -0.00001 0.00000 -0.00001 2.62933 R49 2.04878 -0.00000 0.00000 -0.00000 -0.00000 2.04877 R50 2.61844 0.00001 0.00001 0.00001 0.00002 2.61846 R51 2.04931 0.00000 -0.00000 0.00000 0.00000 2.04931 A1 1.56412 -0.00000 0.00000 -0.00003 -0.00003 1.56409 A2 1.85756 -0.00000 -0.00005 0.00008 0.00003 1.85760 A3 1.91342 -0.00002 0.00005 -0.00010 -0.00005 1.91338 A4 2.11061 0.00001 -0.00008 0.00010 0.00001 2.11062 A5 2.25875 0.00001 0.00003 0.00000 0.00003 2.25877 A6 1.78728 0.00003 -0.00010 0.00016 0.00007 1.78735 A7 1.78474 0.00001 -0.00007 0.00010 0.00003 1.78477 A8 1.96102 0.00001 0.00000 0.00002 0.00002 1.96104 A9 2.01077 -0.00003 0.00011 -0.00017 -0.00006 2.01070 A10 2.12126 0.00002 -0.00006 0.00011 0.00006 2.12131 A11 2.15114 0.00001 -0.00005 0.00006 0.00001 2.15114 A12 1.92856 0.00000 0.00000 0.00001 0.00002 1.92857 A13 2.14608 -0.00000 0.00004 -0.00004 -0.00001 2.14608 A14 2.20849 0.00000 -0.00004 0.00003 -0.00001 2.20848 A15 1.96933 0.00002 0.00005 0.00004 0.00008 1.96941 A16 1.89860 -0.00000 -0.00001 -0.00004 -0.00005 1.89855 A17 1.85793 -0.00001 -0.00001 -0.00004 -0.00005 1.85788 A18 1.92836 -0.00001 0.00004 -0.00006 -0.00002 1.92834 A19 1.91194 0.00000 -0.00007 0.00009 0.00002 1.91196 A20 1.89514 0.00000 0.00001 0.00002 0.00002 1.89517 A21 1.91797 0.00000 0.00001 -0.00004 -0.00003 1.91794 A22 1.92595 -0.00001 -0.00003 -0.00006 -0.00009 1.92586 A23 1.87162 0.00000 -0.00009 0.00009 0.00000 1.87162 A24 1.90700 0.00000 0.00001 -0.00000 0.00000 1.90700 A25 1.91495 -0.00000 0.00009 -0.00002 0.00008 1.91503 A26 1.92618 0.00001 0.00001 0.00003 0.00004 1.92622 A27 1.94687 0.00000 -0.00004 0.00006 0.00002 1.94689 A28 1.92838 -0.00000 -0.00000 -0.00004 -0.00004 1.92833 A29 1.88423 -0.00000 0.00005 -0.00004 0.00001 1.88425 A30 1.91075 0.00000 0.00000 0.00004 0.00004 1.91079 A31 1.90222 -0.00000 -0.00005 0.00003 -0.00002 1.90221 A32 1.89019 -0.00000 0.00004 -0.00005 -0.00001 1.89018 A33 1.92424 0.00001 0.00004 0.00003 0.00007 1.92431 A34 1.92629 0.00000 -0.00006 0.00004 -0.00002 1.92627 A35 1.93102 -0.00001 0.00003 -0.00007 -0.00004 1.93098 A36 1.89642 -0.00000 -0.00002 0.00001 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3.11189 0.00000 0.00002 0.00006 0.00007 3.11197 D81 -3.13275 -0.00000 0.00003 -0.00006 -0.00002 -3.13278 D82 0.00052 -0.00000 0.00006 -0.00007 -0.00001 0.00051 D83 0.00744 -0.00000 0.00002 -0.00005 -0.00003 0.00741 D84 3.14071 -0.00000 0.00005 -0.00006 -0.00002 3.14070 D85 0.00640 -0.00000 0.00000 -0.00003 -0.00003 0.00637 D86 3.13842 -0.00000 0.00001 -0.00003 -0.00001 3.13840 D87 -3.11634 -0.00000 -0.00003 -0.00002 -0.00005 -3.11639 D88 0.01568 -0.00000 -0.00002 -0.00002 -0.00004 0.01564 D89 3.13927 0.00000 0.00002 -0.00002 0.00000 3.13927 D90 0.00107 -0.00000 0.00001 -0.00002 -0.00000 0.00107 D91 0.00721 -0.00000 0.00001 -0.00002 -0.00001 0.00720 D92 -3.13098 -0.00000 0.00000 -0.00002 -0.00002 -3.13100 D93 3.14082 -0.00000 -0.00002 0.00003 0.00001 3.14083 D94 0.00277 0.00000 -0.00001 0.00002 0.00000 0.00278 D95 -0.00417 0.00000 -0.00001 0.00003 0.00002 -0.00416 D96 3.14096 0.00000 -0.00001 0.00002 0.00001 3.14097 D97 -0.00015 0.00000 -0.00000 0.00001 0.00000 -0.00015 D98 -3.13338 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-0.00000 -0.00000 0.00001 0.00001 -3.14131 D117 0.00004 0.00000 -0.00001 0.00001 -0.00001 0.00004 D118 -3.14079 -0.00000 -0.00003 -0.00001 -0.00004 -3.14083 D119 -3.14127 0.00000 -0.00000 0.00002 0.00001 -3.14125 D120 0.00108 -0.00000 -0.00002 -0.00000 -0.00002 0.00106 D121 3.13890 -0.00000 -0.00008 -0.00002 -0.00009 3.13880 D122 -0.00058 -0.00000 0.00002 -0.00006 -0.00004 -0.00062 D123 -0.00344 -0.00000 -0.00006 0.00000 -0.00006 -0.00350 D124 3.14027 0.00000 0.00004 -0.00004 -0.00000 3.14027 Item Value Threshold Converged? Maximum Force 0.000038 0.000002 NO RMS Force 0.000007 0.000001 NO Maximum Displacement 0.003148 0.000006 NO RMS Displacement 0.000484 0.000004 NO Predicted change in Energy=-4.497683D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964974 7.977260 6.695891 2 9 0 -2.000477 10.814076 2.790456 3 9 0 2.384703 9.355996 -0.047411 4 8 0 1.084406 8.430225 4.473298 5 7 0 1.112046 11.209874 5.093700 6 7 0 2.117155 10.937224 5.953327 7 7 0 2.693946 12.635504 4.573572 8 7 0 -0.487880 7.380320 6.491604 9 7 0 3.764442 4.202203 11.976286 10 6 0 3.038606 11.816883 5.601056 11 6 0 1.473784 12.219985 4.280790 12 6 0 -0.110651 10.438666 5.111425 13 6 0 -0.053931 9.196434 4.179082 14 6 0 -1.351502 8.342012 4.377220 15 6 0 -1.365601 7.116291 3.454206 16 6 0 -1.473417 7.893956 5.808024 17 6 0 -2.183177 7.277426 8.052415 18 6 0 -0.863115 7.031441 7.771453 19 6 0 2.980694 4.684731 11.265209 20 6 0 0.124589 6.436176 8.682314 21 6 0 -0.109070 6.368142 10.064116 22 6 0 0.821156 5.792646 10.913993 23 6 0 2.016622 5.276894 10.391931 24 6 0 2.265680 5.346853 9.014259 25 6 0 1.325776 5.921734 8.173005 26 6 0 0.067865 9.647595 2.727452 27 6 0 1.184560 9.290086 1.969992 28 6 0 1.297109 9.716544 0.655303 29 6 0 0.330622 10.498907 0.042107 30 6 0 -0.788050 10.862883 0.785097 31 6 0 -0.898315 10.436356 2.098828 32 1 0 3.991664 11.872707 6.109954 33 1 0 0.825491 12.617676 3.512503 34 1 0 0.907804 7.989497 5.327574 35 1 0 -2.211327 8.975021 4.141228 36 1 0 -2.733375 7.069276 8.958819 37 1 0 -1.018408 6.783957 10.485542 38 1 0 0.632842 5.747359 11.981222 39 1 0 3.190432 4.948517 8.610645 40 1 0 1.514037 5.969485 7.106349 41 1 0 1.959438 8.679632 2.416378 42 1 0 0.452596 10.813465 -0.988226 43 1 0 -1.576526 11.472924 0.358266 44 1 0 -0.940457 11.089306 4.830669 45 1 0 -0.256570 10.114447 6.143219 46 1 0 -0.483624 6.497306 3.634005 47 1 0 -2.258946 6.513325 3.636147 48 1 0 -1.368035 7.423789 2.405660 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.922418 0.000000 3 F 8.717343 5.423033 0.000000 4 O 4.641398 4.246317 4.794229 0.000000 5 N 5.444161 3.892221 5.611376 2.848177 0.000000 6 N 5.927968 5.193631 6.211338 3.089028 1.350385 7 N 7.630652 5.341789 5.674882 4.503892 2.192114 8 N 2.556181 5.270401 7.410381 2.765492 4.379427 9 N 9.349795 12.701599 13.154259 9.019622 10.174116 10 C 7.210017 5.856403 6.195864 4.069421 2.082668 11 C 6.598181 4.033381 5.269301 3.814572 1.346106 12 C 4.088546 3.016500 5.832028 2.422644 1.445705 13 C 4.036692 2.886881 4.882175 1.403372 2.499994 14 C 2.848257 3.008336 5.879179 2.439398 3.847993 15 C 3.715882 3.810151 5.598426 2.960997 5.058072 16 C 1.737812 4.232093 7.163014 2.934542 4.264996 17 C 1.714973 6.342672 9.528544 4.981578 5.922553 18 C 2.543465 6.357063 8.779893 4.077654 5.341435 19 C 8.189651 11.584575 12.253624 7.984653 9.173705 20 C 3.983242 7.641721 9.478479 4.755344 6.053215 21 C 4.700041 8.732118 10.834628 6.077320 7.045461 22 C 6.074513 9.958325 11.631618 6.964817 7.956556 23 C 6.765278 10.226430 11.214027 6.770726 8.005607 24 C 6.297112 9.318066 9.909655 5.614527 7.146794 25 C 4.981725 7.998175 8.971662 4.476451 6.123089 26 C 5.266558 2.375434 3.626656 2.358670 3.021615 27 C 6.424661 3.624937 2.348318 2.648762 3.667206 28 C 7.594680 4.078913 1.344121 4.034470 4.686540 29 C 7.841715 3.617565 2.352340 4.948039 5.160881 30 C 6.928441 2.343891 3.609729 4.798619 4.721740 31 C 5.608139 1.354911 4.068381 3.686984 3.689057 32 H 7.994537 6.931487 6.843194 4.793899 3.124791 33 H 6.784913 3.429346 5.073725 4.304058 2.136400 34 H 4.107414 4.782605 5.739252 0.977352 3.235311 35 H 2.844259 2.291542 6.230034 3.356923 4.116622 36 H 2.449268 7.253231 10.608298 6.045455 6.846237 37 H 4.424313 8.741892 11.363963 6.578686 7.293802 38 H 6.771371 10.820174 12.679877 7.985650 8.803787 39 H 7.122400 9.758325 9.748692 5.803040 7.476174 40 H 4.925564 7.378943 7.962587 3.629432 5.627969 41 H 6.561812 4.514057 2.590092 2.249178 3.779980 42 H 8.875218 4.505109 2.596611 5.992268 6.130403 43 H 7.369732 2.555262 4.509688 5.768195 5.451784 44 H 4.154822 2.315569 6.152781 3.361324 2.072797 45 H 3.494061 3.843398 6.773143 2.724602 2.043174 46 H 4.209811 4.652626 5.472864 2.626653 5.185091 47 H 3.464623 4.390725 6.573648 3.943771 5.962014 48 H 4.611142 3.470172 4.882010 3.361920 5.264104 6 7 8 9 10 6 N 0.000000 7 N 2.262867 0.000000 8 N 4.441566 6.435824 0.000000 9 N 9.184231 11.272387 7.633112 0.000000 10 C 1.321729 1.358181 5.736922 9.957597 0.000000 11 C 2.203810 1.321806 5.670819 11.346920 2.086687 12 C 2.433202 3.602936 3.376489 10.051673 3.472325 13 C 3.300289 4.419689 2.972263 10.015923 4.295644 14 C 4.609861 5.902396 2.478168 10.052697 5.731105 15 C 5.742361 6.942234 3.172679 10.365090 6.789814 16 C 4.709012 6.432190 1.304756 8.894474 5.982520 17 C 6.024379 8.037268 2.306674 7.760666 7.340494 18 C 5.238581 7.367812 1.378597 6.862907 6.544808 19 C 8.249574 10.395914 6.487258 1.163066 9.107886 20 C 5.628243 7.868610 2.462872 5.393460 6.851106 21 C 6.536908 8.791064 3.732404 4.832368 7.714632 22 C 7.263230 9.514883 4.877685 3.510115 8.332816 23 C 7.193792 9.405382 5.090135 2.592300 8.171192 24 C 6.375234 8.545616 4.252161 3.511426 7.355859 25 C 5.541515 7.739671 2.871224 4.834131 6.655936 26 C 4.033484 4.385437 4.429247 11.351559 4.667838 27 C 4.410188 4.499855 5.185484 11.518171 4.796543 28 C 5.498326 5.081763 6.535025 12.832005 5.648426 29 C 6.190827 5.539361 7.210516 13.923513 6.322354 30 C 5.929278 5.442336 6.691978 13.796106 6.224699 31 C 4.919460 4.885176 5.366964 12.576571 5.447091 32 H 2.100820 2.150907 6.355589 9.659301 1.081856 33 H 3.232636 2.148793 6.166838 12.291999 3.146618 34 H 3.247028 5.034303 1.916767 8.167578 4.389077 35 H 5.086226 6.135777 3.322290 10.948869 6.145655 36 H 6.893594 8.925755 3.350544 7.716660 8.193297 37 H 6.900896 9.108983 4.072917 5.635905 8.102340 38 H 8.091564 10.323177 5.835965 3.492055 9.128710 39 H 6.639117 8.696794 4.892237 3.494855 7.500342 40 H 5.135333 7.227929 2.525082 5.648353 6.227543 41 H 4.199000 4.565294 4.927986 10.709679 4.598818 42 H 7.139414 6.267142 8.283650 14.925002 7.149332 43 H 6.725694 6.112064 7.453348 14.709443 6.993183 44 H 3.260748 3.957993 4.089023 10.983082 4.117743 45 H 2.519442 4.186295 2.765922 9.227559 3.748389 46 H 5.644127 6.975472 2.990920 9.638838 6.676324 47 H 6.640064 7.930383 3.470157 10.544211 7.749365 48 H 6.089064 6.954243 4.179893 11.327745 6.994878 11 12 13 14 15 11 C 0.000000 12 C 2.524576 0.000000 13 C 3.389118 1.554227 0.000000 14 C 4.798981 2.544549 1.566202 0.000000 15 C 5.898562 3.919113 2.563770 1.534452 0.000000 16 C 5.452794 2.969500 2.522864 1.504266 2.481299 17 C 7.213003 4.789387 4.818609 3.915620 4.673105 18 C 6.675838 4.387612 4.271664 3.671095 4.347219 19 C 10.384264 8.974032 8.931832 8.921213 9.263613 20 C 7.392306 5.369033 5.284884 4.934055 5.478717 21 C 8.378326 6.410797 6.529618 6.146592 6.769749 22 C 9.259373 7.491566 7.596749 7.345007 7.885579 23 C 9.265377 7.684590 7.632135 7.544266 7.934408 24 C 8.382885 6.841464 6.601425 6.599782 6.872503 25 C 7.405350 5.642630 5.345903 5.237705 5.562152 26 C 3.317629 2.518132 1.524994 2.537889 2.998415 27 C 3.742693 3.586839 2.534307 3.622873 3.664914 28 C 4.409376 4.728665 3.809572 4.770445 4.656737 29 C 4.715439 5.088844 4.354179 5.125909 5.095261 30 C 4.379211 4.399539 3.851638 4.424434 4.636233 31 C 3.683632 3.113866 2.564731 3.127735 3.616384 32 H 3.131479 4.458982 5.220876 6.634576 7.640469 33 H 1.081068 2.860244 3.594803 4.875279 5.921952 34 H 4.394669 2.661278 1.923712 2.476269 3.072518 35 H 4.912159 2.737952 2.169058 1.093476 2.154560 36 H 8.131048 5.747514 5.877934 4.951816 5.672193 37 H 8.617446 6.562169 6.820683 6.312693 7.047743 38 H 10.094490 8.351961 8.558106 8.275911 8.864409 39 H 8.635321 7.299550 6.943302 7.075794 7.214259 40 H 6.859603 5.156832 4.630402 4.613930 4.790159 41 H 4.030632 3.826584 2.725410 3.862798 3.817984 42 H 5.548302 6.137057 5.438054 6.176639 6.058890 43 H 5.024807 5.080453 4.700993 5.099533 5.348793 44 H 2.722014 1.091208 2.189396 2.814640 4.226138 45 H 3.300918 1.091334 2.177532 2.731146 4.177281 46 H 6.082667 4.225660 2.786941 2.169913 1.092407 47 H 6.849438 4.711679 3.515102 2.171805 1.093040 48 H 5.881797 4.241658 2.830930 2.174961 1.092708 16 17 18 19 20 16 C 0.000000 17 C 2.433343 0.000000 18 C 2.229676 1.371863 0.000000 19 C 7.740743 6.611330 5.699847 0.000000 20 C 3.597262 2.535795 1.469547 4.230395 0.000000 21 C 4.722698 3.029135 2.502969 3.717949 1.403069 22 C 5.979255 4.406724 3.774512 2.452434 2.424815 23 C 6.327842 5.207089 4.270623 1.429234 2.801162 24 C 5.545136 4.944147 3.764541 2.452841 2.425095 25 C 4.161523 3.763667 2.486753 3.718959 1.402461 26 C 3.865323 6.248209 5.757858 10.296013 6.765856 27 C 4.872834 7.237978 6.553733 10.527890 7.370456 28 C 6.127657 8.531058 7.906703 11.862703 8.750345 29 C 6.579219 8.992339 8.555181 12.914548 9.549943 30 C 5.874865 8.222882 7.968359 12.736002 9.099158 31 C 4.533506 6.861115 6.616144 11.495671 7.771104 32 H 6.766737 7.938414 7.054595 8.903129 7.150327 33 H 5.733055 7.627657 7.224685 11.299601 8.088829 34 H 2.431085 4.181622 3.166476 7.104496 3.778957 35 H 2.119297 4.263801 4.332864 9.803815 5.702955 36 H 3.492149 1.080562 2.215658 6.607275 2.940277 37 H 4.828904 2.742318 2.729770 4.583388 2.163105 38 H 6.866774 5.070167 4.648539 2.674745 3.408164 39 H 6.187227 5.883121 4.634011 2.675871 3.408469 40 H 3.783401 4.034246 2.687186 4.593234 2.152216 41 H 4.889277 7.133887 6.273768 9.762377 6.903747 42 H 7.643433 10.059029 9.631552 13.931954 10.620151 43 H 6.520698 8.784655 8.671279 13.631186 9.876862 44 H 3.383715 5.143387 5.012032 9.889253 6.133605 45 H 2.554144 3.924988 3.538922 8.136122 4.485751 46 H 2.767070 4.797854 4.189008 8.574509 5.085183 47 H 2.690770 4.482522 4.395173 9.433990 5.581307 48 H 3.436312 5.707164 5.403760 10.242339 6.526844 21 22 23 24 25 21 C 0.000000 22 C 1.385210 0.000000 23 C 2.411815 1.402743 0.000000 24 C 2.790103 2.427833 1.401750 0.000000 25 C 2.415443 2.790040 2.411787 1.386224 0.000000 26 C 8.038206 9.080062 9.035757 7.927844 6.717025 27 C 8.702074 9.610376 9.366274 8.144913 7.059966 28 C 10.085381 10.993827 10.725209 9.481797 8.421238 29 C 10.848835 11.856957 11.714558 10.525570 9.383621 30 C 10.332662 11.440777 11.461270 10.366820 9.135885 31 C 8.978813 10.110775 10.192765 9.150797 7.888220 32 H 7.921594 8.372458 8.108073 7.348522 6.839386 33 H 9.102402 10.067925 10.130765 9.230836 8.173506 34 H 5.108586 6.003477 5.851102 4.734875 3.542149 35 H 6.804109 8.074268 8.403748 7.546763 6.171619 36 H 2.932618 4.252903 5.275312 5.287757 4.290811 37 H 1.085079 2.133134 3.389898 3.874942 3.403888 38 H 2.147347 1.084662 2.159174 3.410196 3.874672 39 H 3.874872 3.410489 2.158388 1.084777 2.148400 40 H 3.397322 3.874211 3.395191 2.143072 1.084195 41 H 8.252854 9.046537 8.671293 7.398191 6.414536 42 H 11.926049 12.923130 12.751775 11.542133 10.422075 43 H 11.064165 12.224476 12.327852 11.279074 10.015449 44 H 7.097152 8.256193 8.570652 7.794710 6.558263 45 H 5.424942 6.526848 6.827948 6.110202 4.919623 46 H 6.442306 7.429483 7.308227 6.150557 4.920135 47 H 6.779515 7.935581 8.090108 7.124394 5.812339 48 H 7.832710 8.935599 8.935636 7.822476 6.540265 26 27 28 29 30 26 C 0.000000 27 C 1.395911 0.000000 28 C 2.410311 1.386701 0.000000 29 C 2.829285 2.430472 1.386433 0.000000 30 C 2.445866 2.787267 2.383030 1.391381 0.000000 31 C 1.396716 2.380945 2.724294 2.396727 1.385630 32 H 5.638141 5.629303 6.454679 7.218679 7.226307 33 H 3.164125 3.685258 4.099096 4.096062 3.622369 34 H 3.196157 3.611300 4.996436 5.879323 5.636166 35 H 2.765110 4.042967 5.001065 5.058313 4.105284 36 H 7.302370 8.314200 9.602146 10.032856 9.218756 37 H 8.340766 9.145948 10.516430 11.166292 10.525652 38 H 10.057997 10.633910 12.019656 12.853444 12.391156 39 H 8.151301 8.183582 9.466056 10.602131 10.585237 40 H 5.898698 6.125122 7.463478 8.474647 8.318845 41 H 2.147502 1.082751 2.148314 3.405872 3.869930 42 H 3.913252 3.406979 2.148866 1.084164 2.164791 43 H 3.413048 3.871180 3.380959 2.164690 1.084448 44 H 2.742037 3.992038 4.932024 4.989443 4.054768 45 H 3.462755 4.491353 5.717471 6.141349 5.436184 46 H 3.324199 3.653957 4.733622 5.438524 5.221802 47 H 4.007920 4.726966 5.638402 5.958847 5.404690 48 H 2.666584 3.191960 3.927272 4.234166 3.845773 31 32 33 34 35 31 C 0.000000 32 H 6.485686 0.000000 33 H 3.118997 4.162498 0.000000 34 H 4.435537 5.020122 4.972052 0.000000 35 H 2.833884 7.123872 4.783983 3.479605 0.000000 36 H 7.859017 8.741574 8.550592 5.224072 5.207070 37 H 9.148302 8.375080 9.276612 5.636333 6.817195 38 H 11.045037 9.125423 10.906768 7.026651 8.942741 39 H 9.446586 7.405392 9.507892 5.023594 8.085012 40 H 7.130753 6.479156 7.588694 2.758986 5.630588 41 H 3.369520 5.288494 4.242112 3.171322 4.523012 42 H 3.390734 8.001947 4.863208 6.933351 6.065284 43 H 2.136352 8.015390 4.126664 6.557453 4.577477 44 H 2.809106 5.155202 2.681800 3.643048 2.561374 45 H 4.107622 4.597834 3.789153 2.556649 3.021147 46 H 4.247924 7.419802 6.259990 2.651581 3.062892 47 H 4.427735 8.597256 6.840478 3.881793 2.513429 48 H 3.064366 7.889298 5.745704 3.746605 2.475815 36 37 38 39 40 36 H 0.000000 37 H 2.313743 0.000000 38 H 4.713153 2.457279 0.000000 39 H 6.301614 4.959679 4.305834 0.000000 40 H 4.762531 4.300650 4.958854 2.472970 0.000000 41 H 8.210923 8.807528 10.091795 7.335223 5.434988 42 H 11.095633 12.249415 13.924960 11.577206 9.492784 43 H 9.731389 11.174061 13.143687 11.549612 9.239916 44 H 6.034635 7.107721 9.063227 8.310340 6.116848 45 H 4.830655 5.525245 7.344712 6.682578 4.609054 46 H 5.808801 6.878352 8.454877 6.376862 4.040596 47 H 5.372616 6.966088 8.865067 7.542544 5.154945 48 H 6.703263 8.112714 9.924985 8.087548 5.702440 41 42 43 44 45 41 H 0.000000 42 H 4.291288 0.000000 43 H 4.953922 2.522947 0.000000 44 H 4.477133 5.989677 4.533667 0.000000 45 H 4.567135 7.200629 6.087152 1.772241 0.000000 46 H 3.494812 6.393025 6.056540 4.767302 4.408108 47 H 4.896476 6.872299 5.983964 4.909674 4.823173 48 H 3.556589 5.130600 4.542112 4.415824 4.737546 46 47 48 46 H 0.000000 47 H 1.775395 0.000000 48 H 1.774651 1.771092 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2295817 0.0722121 0.0655262 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2105716777 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-53453.chk" B after Tr= -0.001091 0.000178 -0.000060 Rot= 1.000000 -0.000002 -0.000013 0.000026 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40693467. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 607. Iteration 1 A*A^-1 deviation from orthogonality is 2.34D-15 for 3066 2965. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 607. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 3644 725. Error on total polarization charges = 0.00935 SCF Done: E(RAPF) = -1794.20712086 A.U. after 6 cycles NFock= 6 Conv=0.75D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000002349 -0.000001796 0.000008531 2 9 0.000003118 -0.000002443 -0.000000935 3 9 0.000001806 0.000000908 -0.000002911 4 8 0.000012292 0.000004978 -0.000025295 5 7 -0.000004711 0.000012775 0.000004403 6 7 0.000003478 -0.000000923 0.000007690 7 7 -0.000003787 0.000012401 0.000007045 8 7 -0.000002998 0.000005520 -0.000009499 9 7 -0.000003528 0.000003164 -0.000005641 10 6 -0.000002072 -0.000011690 -0.000007664 11 6 0.000006275 -0.000017580 -0.000006234 12 6 0.000004002 -0.000003468 -0.000002726 13 6 0.000002504 0.000015286 -0.000008546 14 6 0.000000699 -0.000014770 -0.000004145 15 6 -0.000000039 0.000001669 0.000003558 16 6 -0.000005070 -0.000003301 0.000004655 17 6 -0.000001501 0.000009328 -0.000009657 18 6 0.000002668 -0.000008190 0.000012517 19 6 0.000003568 -0.000009055 0.000007222 20 6 0.000002512 0.000002050 -0.000008271 21 6 -0.000001483 -0.000003372 -0.000005507 22 6 0.000001488 -0.000000023 -0.000003938 23 6 -0.000001307 0.000001132 -0.000001062 24 6 -0.000004437 0.000001609 -0.000001692 25 6 -0.000001457 0.000004258 0.000003314 26 6 0.000002013 0.000000776 0.000001256 27 6 0.000003242 -0.000000496 -0.000000616 28 6 -0.000007063 0.000002068 0.000003248 29 6 0.000006317 0.000000468 -0.000000885 30 6 -0.000000812 0.000000873 0.000002668 31 6 -0.000008703 0.000007658 -0.000001899 32 1 0.000000032 0.000000633 0.000000276 33 1 -0.000000831 0.000000780 0.000000071 34 1 -0.000003240 -0.000016887 0.000033921 35 1 -0.000000270 0.000004809 0.000001688 36 1 -0.000002017 -0.000000093 -0.000000509 37 1 -0.000000146 -0.000003155 0.000002333 38 1 -0.000000425 -0.000001522 -0.000000050 39 1 -0.000000095 -0.000000938 -0.000000689 40 1 0.000001001 -0.000002935 -0.000000543 41 1 -0.000001603 0.000000691 0.000000258 42 1 -0.000000053 0.000000607 0.000001035 43 1 0.000000117 0.000001094 -0.000000311 44 1 -0.000000931 0.000001148 0.000001562 45 1 0.000000426 0.000001632 0.000003044 46 1 -0.000000217 0.000001797 -0.000000876 47 1 -0.000000669 0.000000087 -0.000000963 48 1 -0.000000439 0.000002439 0.000000767 ------------------------------------------------------------------- Cartesian Forces: Max 0.000033921 RMS 0.000006137 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000037906 RMS 0.000003556 Search for a local minimum. Step number 16 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 DE= -3.73D-08 DEPred=-4.50D-08 R= 8.29D-01 Trust test= 8.29D-01 RLast= 2.77D-03 DXMaxT set to 7.08D-02 ITU= 0 0 0 1 0 0 1 1 -1 1 -1 1 -1 -1 1 0 Eigenvalues --- 0.00188 0.00308 0.00335 0.00667 0.00820 Eigenvalues --- 0.00944 0.01012 0.01308 0.01551 0.01613 Eigenvalues --- 0.01792 0.01870 0.02050 0.02063 0.02067 Eigenvalues --- 0.02129 0.02137 0.02170 0.02173 0.02175 Eigenvalues --- 0.02178 0.02202 0.02207 0.02209 0.02228 Eigenvalues --- 0.02228 0.02236 0.02254 0.02260 0.02271 Eigenvalues --- 0.02391 0.02462 0.02492 0.03054 0.03206 Eigenvalues --- 0.04387 0.04652 0.04841 0.05166 0.05457 Eigenvalues --- 0.05555 0.05603 0.05855 0.05950 0.06530 Eigenvalues --- 0.06960 0.08302 0.08436 0.09599 0.12691 Eigenvalues --- 0.15366 0.15687 0.15785 0.15986 0.16000 Eigenvalues --- 0.16000 0.16001 0.16002 0.16003 0.16004 Eigenvalues --- 0.16016 0.16042 0.16198 0.16798 0.18160 Eigenvalues --- 0.18962 0.19555 0.20670 0.22030 0.22299 Eigenvalues --- 0.22639 0.22914 0.23248 0.23378 0.23873 Eigenvalues --- 0.23984 0.24575 0.24839 0.24976 0.25005 Eigenvalues --- 0.25035 0.25152 0.25166 0.25806 0.26396 Eigenvalues --- 0.27280 0.27588 0.29109 0.29675 0.30669 Eigenvalues --- 0.31144 0.33110 0.33766 0.34453 0.34457 Eigenvalues --- 0.34533 0.34582 0.34702 0.34799 0.35324 Eigenvalues --- 0.35414 0.35448 0.35461 0.35487 0.35492 Eigenvalues --- 0.35666 0.35831 0.35891 0.35991 0.36289 Eigenvalues --- 0.39333 0.39582 0.40976 0.41625 0.42338 Eigenvalues --- 0.42918 0.43256 0.45371 0.46122 0.46399 Eigenvalues --- 0.46648 0.46778 0.46883 0.47398 0.47617 Eigenvalues --- 0.47805 0.48018 0.49649 0.51106 0.52190 Eigenvalues --- 0.52884 0.53996 0.54840 0.57054 0.59333 Eigenvalues --- 0.62908 0.66017 1.26020 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 16 15 14 13 12 11 10 9 8 7 RFO step: Lambda=-2.71852689D-08. 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: 1.19856 -0.05749 -0.13234 -0.02376 -0.00535 RFO-DIIS coefs: -0.07948 0.09986 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00027309 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28399 0.00000 0.00005 -0.00001 0.00003 3.28402 R2 3.24083 -0.00001 0.00001 -0.00003 -0.00002 3.24081 R3 2.56041 -0.00000 -0.00001 -0.00000 -0.00001 2.56040 R4 2.54002 0.00000 0.00002 -0.00000 0.00002 2.54004 R5 2.65199 0.00002 0.00000 0.00004 0.00004 2.65203 R6 1.84693 0.00004 -0.00003 0.00008 0.00005 1.84698 R7 2.55186 0.00000 0.00002 -0.00000 0.00002 2.55188 R8 2.54377 -0.00001 -0.00002 0.00000 -0.00002 2.54375 R9 2.73199 -0.00001 0.00000 0.00000 0.00000 2.73199 R10 2.49771 -0.00000 -0.00001 -0.00000 -0.00001 2.49770 R11 2.56659 0.00000 0.00000 0.00000 0.00001 2.56660 R12 2.49785 -0.00000 0.00001 -0.00000 0.00001 2.49786 R13 2.46563 -0.00001 -0.00003 -0.00000 -0.00003 2.46560 R14 2.60517 0.00000 0.00002 -0.00000 0.00001 2.60518 R15 2.19788 -0.00001 0.00000 -0.00000 -0.00000 2.19787 R16 2.04441 -0.00000 0.00000 -0.00000 0.00000 2.04441 R17 2.04292 0.00000 0.00000 0.00000 0.00000 2.04293 R18 2.93706 -0.00000 -0.00005 0.00003 -0.00002 2.93705 R19 2.06208 0.00000 0.00001 0.00000 0.00001 2.06209 R20 2.06232 0.00000 0.00000 0.00000 0.00000 2.06233 R21 2.95969 0.00001 -0.00003 0.00007 0.00004 2.95973 R22 2.88182 0.00000 -0.00006 0.00005 -0.00001 2.88181 R23 2.89969 -0.00000 -0.00001 -0.00001 -0.00002 2.89967 R24 2.84265 -0.00000 -0.00001 0.00000 -0.00001 2.84265 R25 2.06637 0.00000 0.00000 -0.00000 -0.00000 2.06637 R26 2.06435 -0.00000 -0.00001 0.00000 -0.00001 2.06434 R27 2.06555 0.00000 0.00001 -0.00000 0.00001 2.06555 R28 2.06492 -0.00000 -0.00000 -0.00000 -0.00000 2.06492 R29 2.59245 0.00000 -0.00001 0.00001 0.00000 2.59245 R30 2.04197 0.00000 -0.00000 0.00000 0.00000 2.04197 R31 2.77704 -0.00001 0.00000 -0.00002 -0.00002 2.77702 R32 2.70086 0.00000 0.00001 0.00000 0.00001 2.70087 R33 2.65142 -0.00000 -0.00002 0.00001 -0.00001 2.65141 R34 2.65027 -0.00000 -0.00001 0.00000 -0.00001 2.65026 R35 2.61767 -0.00000 0.00001 -0.00001 0.00000 2.61767 R36 2.05050 0.00000 -0.00000 -0.00000 -0.00000 2.05050 R37 2.65080 -0.00000 -0.00002 0.00000 -0.00001 2.65079 R38 2.04971 0.00000 -0.00000 0.00000 -0.00000 2.04971 R39 2.64892 -0.00000 -0.00001 0.00000 -0.00000 2.64892 R40 2.61958 -0.00000 0.00001 -0.00001 -0.00000 2.61958 R41 2.04993 0.00000 -0.00001 0.00000 -0.00000 2.04993 R42 2.04883 0.00000 0.00000 -0.00000 -0.00000 2.04883 R43 2.63789 0.00000 0.00000 0.00000 0.00000 2.63789 R44 2.63941 0.00001 -0.00001 0.00003 0.00001 2.63942 R45 2.62049 -0.00000 -0.00001 0.00001 -0.00001 2.62048 R46 2.04610 -0.00000 0.00000 -0.00000 -0.00000 2.04610 R47 2.61998 -0.00000 0.00000 -0.00001 -0.00000 2.61997 R48 2.62933 0.00000 -0.00000 0.00000 -0.00000 2.62933 R49 2.04877 -0.00000 -0.00000 -0.00000 -0.00000 2.04877 R50 2.61846 -0.00000 0.00001 -0.00000 0.00001 2.61847 R51 2.04931 0.00000 -0.00000 0.00000 0.00000 2.04931 A1 1.56409 -0.00000 -0.00001 0.00000 -0.00001 1.56408 A2 1.85760 0.00001 -0.00007 0.00008 0.00002 1.85761 A3 1.91338 0.00000 -0.00000 0.00001 0.00000 1.91338 A4 2.11062 0.00000 -0.00002 0.00002 -0.00001 2.11062 A5 2.25877 -0.00001 0.00002 -0.00002 -0.00000 2.25877 A6 1.78735 -0.00001 0.00001 -0.00001 -0.00001 1.78734 A7 1.78477 -0.00000 0.00000 -0.00001 -0.00001 1.78476 A8 1.96104 0.00000 0.00002 -0.00001 0.00001 1.96105 A9 2.01070 0.00000 -0.00001 0.00001 0.00001 2.01071 A10 2.12131 -0.00000 0.00001 -0.00000 0.00001 2.12132 A11 2.15114 -0.00000 -0.00001 -0.00001 -0.00002 2.15113 A12 1.92857 0.00000 0.00000 0.00000 0.00001 1.92858 A13 2.14608 -0.00000 0.00000 -0.00001 -0.00001 2.14607 A14 2.20848 -0.00000 -0.00000 0.00000 -0.00000 2.20848 A15 1.96941 -0.00000 -0.00000 0.00001 0.00000 1.96942 A16 1.89855 0.00000 -0.00002 0.00001 -0.00002 1.89853 A17 1.85788 0.00000 -0.00001 -0.00000 -0.00002 1.85786 A18 1.92834 -0.00000 -0.00000 -0.00001 -0.00002 1.92832 A19 1.91196 0.00000 0.00002 0.00002 0.00004 1.91200 A20 1.89517 -0.00000 0.00003 -0.00003 -0.00000 1.89517 A21 1.91794 0.00000 0.00000 -0.00000 0.00000 1.91795 A22 1.92586 -0.00000 -0.00005 0.00001 -0.00004 1.92581 A23 1.87162 0.00000 -0.00002 0.00004 0.00002 1.87164 A24 1.90700 0.00000 0.00000 -0.00000 -0.00000 1.90699 A25 1.91503 -0.00000 0.00004 -0.00003 0.00000 1.91503 A26 1.92622 -0.00000 0.00003 -0.00001 0.00001 1.92623 A27 1.94689 -0.00000 -0.00001 0.00001 -0.00000 1.94689 A28 1.92833 -0.00000 -0.00007 0.00005 -0.00002 1.92831 A29 1.88425 -0.00000 0.00003 -0.00003 -0.00000 1.88424 A30 1.91079 0.00000 0.00002 0.00001 0.00004 1.91082 A31 1.90221 0.00000 -0.00000 0.00001 0.00001 1.90221 A32 1.89018 -0.00000 0.00003 -0.00005 -0.00002 1.89016 A33 1.92431 -0.00000 0.00002 0.00000 0.00002 1.92433 A34 1.92627 0.00000 -0.00001 0.00001 0.00000 1.92627 A35 1.93098 -0.00000 -0.00001 -0.00002 -0.00003 1.93095 A36 1.89642 0.00000 -0.00000 0.00001 0.00001 1.89642 A37 1.89567 0.00000 0.00001 -0.00000 0.00000 1.89568 A38 1.88930 0.00000 -0.00000 -0.00000 -0.00000 1.88929 A39 1.98177 0.00000 -0.00001 0.00001 0.00000 1.98177 A40 2.14271 0.00001 -0.00005 0.00004 -0.00001 2.14270 A41 2.15840 -0.00001 0.00006 -0.00005 0.00001 2.15841 A42 1.92818 0.00000 0.00002 0.00000 0.00002 1.92820 A43 2.10597 -0.00000 0.00002 -0.00002 -0.00001 2.10596 A44 2.24876 0.00000 -0.00003 0.00002 -0.00001 2.24875 A45 1.98960 -0.00000 -0.00002 0.00000 -0.00002 1.98958 A46 2.08863 -0.00000 0.00001 -0.00002 -0.00001 2.08861 A47 2.20486 0.00001 0.00001 0.00002 0.00003 2.20489 A48 2.11547 -0.00000 0.00002 -0.00001 0.00001 2.11548 A49 2.09341 0.00000 -0.00001 0.00001 0.00000 2.09342 A50 2.07430 -0.00000 -0.00001 0.00000 -0.00001 2.07429 A51 2.10895 0.00000 0.00001 -0.00000 0.00001 2.10895 A52 2.09841 0.00000 -0.00000 0.00002 0.00002 2.09843 A53 2.07567 -0.00000 -0.00001 -0.00002 -0.00003 2.07565 A54 2.09061 0.00000 0.00001 -0.00000 0.00001 2.09062 A55 2.09952 -0.00000 -0.00000 -0.00000 -0.00001 2.09952 A56 2.09301 -0.00000 -0.00001 0.00000 -0.00000 2.09301 A57 2.09416 0.00000 0.00001 -0.00000 0.00001 2.09417 A58 2.09595 0.00000 0.00000 0.00000 0.00000 2.09595 A59 2.09307 -0.00000 -0.00001 -0.00000 -0.00001 2.09306 A60 2.09055 0.00000 0.00000 0.00000 0.00000 2.09056 A61 2.09303 -0.00000 -0.00001 0.00001 -0.00000 2.09303 A62 2.09959 -0.00000 0.00000 -0.00001 -0.00000 2.09959 A63 2.10884 0.00000 0.00001 -0.00000 0.00001 2.10885 A64 2.08271 0.00000 -0.00002 0.00002 -0.00000 2.08271 A65 2.09160 -0.00000 0.00002 -0.00002 -0.00001 2.09160 A66 2.09977 0.00000 0.00002 -0.00001 0.00000 2.09977 A67 2.14152 -0.00000 -0.00003 0.00002 -0.00000 2.14152 A68 2.04181 -0.00000 0.00001 -0.00001 -0.00000 2.04181 A69 2.09511 -0.00000 -0.00001 0.00000 -0.00001 2.09510 A70 2.08655 -0.00000 0.00003 -0.00002 0.00001 2.08657 A71 2.10153 0.00000 -0.00002 0.00001 -0.00001 2.10152 A72 2.07012 0.00000 -0.00001 0.00001 -0.00000 2.07012 A73 2.07624 -0.00000 -0.00000 -0.00001 -0.00001 2.07623 A74 2.13682 0.00000 0.00001 -0.00000 0.00001 2.13683 A75 2.06225 0.00000 -0.00001 0.00001 -0.00001 2.06225 A76 2.10090 -0.00000 0.00001 -0.00001 0.00001 2.10090 A77 2.12003 -0.00000 0.00000 -0.00000 -0.00000 2.12003 A78 2.08259 -0.00000 0.00000 -0.00000 0.00000 2.08259 A79 2.11946 -0.00000 0.00000 -0.00001 -0.00000 2.11946 A80 2.08113 0.00000 -0.00001 0.00001 0.00000 2.08114 A81 2.08334 -0.00000 -0.00001 0.00001 0.00000 2.08334 A82 2.05205 0.00000 0.00001 -0.00001 0.00000 2.05205 A83 2.14779 -0.00000 -0.00001 0.00000 -0.00000 2.14779 A84 3.14101 0.00000 0.00001 0.00000 0.00001 3.14102 A85 3.14252 -0.00000 -0.00015 0.00001 -0.00014 3.14237 D1 0.00085 -0.00000 -0.00001 -0.00003 -0.00004 0.00081 D2 3.11685 -0.00000 0.00006 -0.00004 0.00002 3.11688 D3 0.00678 0.00000 0.00004 -0.00002 0.00001 0.00679 D4 -3.11178 0.00000 -0.00006 0.00004 -0.00001 -3.11179 D5 1.27055 -0.00000 0.00014 -0.00017 -0.00003 1.27052 D6 -0.83347 -0.00000 0.00017 -0.00017 -0.00000 -0.83347 D7 -2.93204 -0.00000 0.00018 -0.00019 -0.00001 -2.93205 D8 0.00181 0.00000 0.00003 0.00001 0.00004 0.00185 D9 3.11537 -0.00000 -0.00013 -0.00001 -0.00014 3.11523 D10 -0.00273 -0.00001 -0.00003 -0.00015 -0.00017 -0.00290 D11 -3.13384 -0.00000 0.00003 0.00000 0.00003 -3.13380 D12 -3.11320 -0.00000 0.00015 -0.00012 0.00003 -3.11317 D13 0.03888 0.00000 0.00021 0.00002 0.00023 0.03911 D14 -1.56299 -0.00000 0.00003 -0.00005 -0.00002 -1.56301 D15 2.57384 0.00000 0.00006 -0.00004 0.00001 2.57385 D16 0.53473 0.00000 0.00005 -0.00002 0.00003 0.53476 D17 1.54443 -0.00001 -0.00016 -0.00008 -0.00024 1.54419 D18 -0.60193 -0.00000 -0.00014 -0.00007 -0.00021 -0.60213 D19 -2.64104 -0.00000 -0.00015 -0.00004 -0.00019 -2.64123 D20 -0.00037 0.00000 -0.00002 0.00013 0.00011 -0.00026 D21 3.13373 -0.00000 -0.00002 -0.00006 -0.00007 3.13366 D22 -0.00120 -0.00001 0.00001 -0.00021 -0.00020 -0.00140 D23 -3.13515 -0.00000 0.00000 -0.00002 -0.00002 -3.13517 D24 0.00230 0.00001 0.00001 0.00021 0.00022 0.00252 D25 3.13294 0.00000 -0.00005 0.00005 0.00001 3.13295 D26 -0.00828 0.00000 -0.00002 0.00007 0.00005 -0.00823 D27 -3.12403 0.00000 -0.00009 0.00008 -0.00001 -3.12404 D28 0.01383 -0.00000 0.00005 -0.00009 -0.00004 0.01379 D29 3.14110 -0.00000 0.00004 -0.00006 -0.00002 3.14108 D30 0.92111 0.00000 0.00009 0.00000 0.00009 0.92120 D31 3.03649 0.00000 0.00004 0.00001 0.00004 3.03653 D32 -1.13270 -0.00000 0.00009 -0.00003 0.00006 -1.13264 D33 3.05078 0.00000 0.00006 0.00001 0.00006 3.05084 D34 -1.11703 -0.00000 0.00000 0.00001 0.00001 -1.11702 D35 0.99697 -0.00000 0.00006 -0.00003 0.00003 0.99700 D36 -1.14529 0.00000 0.00010 -0.00002 0.00008 -1.14521 D37 0.97009 0.00000 0.00004 -0.00002 0.00003 0.97012 D38 3.08409 -0.00000 0.00010 -0.00005 0.00005 3.08414 D39 -1.05485 -0.00000 0.00007 -0.00007 -0.00000 -1.05486 D40 1.07486 0.00000 0.00004 -0.00002 0.00003 1.07489 D41 3.13884 -0.00000 0.00006 -0.00007 -0.00001 3.13884 D42 3.11776 -0.00000 0.00009 -0.00007 0.00002 3.11778 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-1.10185 -0.00000 0.00011 -0.00008 0.00002 -1.10182 D62 0.98879 -0.00000 0.00009 -0.00009 -0.00000 0.98879 D63 2.36190 -0.00000 -0.00020 0.00004 -0.00016 2.36174 D64 -0.80788 0.00000 -0.00012 0.00003 -0.00009 -0.80797 D65 -1.77047 -0.00000 -0.00024 0.00009 -0.00015 -1.77062 D66 1.34294 0.00000 -0.00016 0.00008 -0.00008 1.34286 D67 0.30154 0.00000 -0.00021 0.00008 -0.00013 0.30141 D68 -2.86823 0.00000 -0.00014 0.00007 -0.00006 -2.86829 D69 -0.01292 0.00000 -0.00006 0.00007 0.00001 -0.01291 D70 -3.13907 -0.00000 -0.00005 0.00003 -0.00001 -3.13908 D71 3.10323 0.00000 0.00005 -0.00001 0.00004 3.10327 D72 -0.02291 -0.00000 0.00006 -0.00005 0.00001 -0.02290 D73 2.86750 0.00000 0.00024 0.00030 0.00054 2.86804 D74 -0.27553 0.00000 0.00025 0.00028 0.00053 -0.27500 D75 -0.29034 0.00001 0.00023 0.00034 0.00057 -0.28977 D76 2.84982 0.00000 0.00024 0.00032 0.00056 2.85038 D77 3.12962 0.00000 0.00002 0.00002 0.00004 3.12966 D78 -0.03105 0.00000 0.00002 0.00005 0.00007 -0.03098 D79 -0.01055 0.00000 0.00001 0.00003 0.00004 -0.01050 D80 3.11197 0.00000 0.00001 0.00006 0.00007 3.11204 D81 -3.13278 -0.00000 -0.00001 -0.00002 -0.00003 -3.13281 D82 0.00051 -0.00000 0.00000 -0.00005 -0.00004 0.00047 D83 0.00741 -0.00000 -0.00000 -0.00004 -0.00004 0.00737 D84 3.14070 -0.00000 0.00001 -0.00006 -0.00005 3.14065 D85 0.00637 -0.00000 -0.00001 -0.00000 -0.00002 0.00635 D86 3.13840 0.00000 -0.00001 0.00001 -0.00000 3.13840 D87 -3.11639 -0.00000 -0.00001 -0.00003 -0.00004 -3.11644 D88 0.01564 -0.00000 -0.00001 -0.00002 -0.00003 0.01562 D89 3.13927 0.00000 0.00001 -0.00001 -0.00000 3.13927 D90 0.00107 -0.00000 0.00001 -0.00002 -0.00001 0.00106 D91 0.00720 -0.00000 0.00000 -0.00002 -0.00002 0.00718 D92 -3.13100 -0.00000 0.00001 -0.00004 -0.00003 -3.13103 D93 3.14083 -0.00000 0.00000 0.00000 0.00000 3.14084 D94 0.00278 0.00000 -0.00000 0.00001 0.00001 0.00278 D95 -0.00416 0.00000 0.00000 0.00002 0.00002 -0.00414 D96 3.14097 0.00000 -0.00001 0.00002 0.00002 3.14099 D97 -0.00015 0.00000 -0.00000 0.00001 0.00001 -0.00014 D98 -3.13339 0.00000 -0.00002 0.00004 0.00002 -3.13338 D99 3.13789 0.00000 0.00000 0.00000 0.00001 3.13790 D100 0.00465 0.00000 -0.00001 0.00003 0.00002 0.00466 D101 -3.12834 0.00000 0.00000 0.00003 0.00003 -3.12831 D102 0.01269 0.00000 0.00000 0.00003 0.00003 0.01273 D103 0.00006 0.00000 -0.00003 0.00004 0.00001 0.00007 D104 3.14110 0.00000 -0.00003 0.00004 0.00002 3.14112 D105 -0.01076 -0.00000 -0.00003 0.00001 -0.00002 -0.01078 D106 3.12863 -0.00000 0.00002 -0.00005 -0.00003 3.12860 D107 -3.13882 -0.00000 0.00000 -0.00000 -0.00000 -3.13882 D108 0.00056 -0.00000 0.00005 -0.00006 -0.00001 0.00055 D109 3.14109 -0.00000 -0.00000 -0.00001 -0.00001 3.14108 D110 -0.00064 0.00000 -0.00001 0.00002 0.00001 -0.00064 D111 0.00006 -0.00000 -0.00000 -0.00001 -0.00002 0.00004 D112 3.14151 0.00000 -0.00001 0.00001 -0.00000 3.14151 D113 -3.14115 -0.00000 0.00002 -0.00003 -0.00001 -3.14115 D114 0.00015 0.00000 0.00000 0.00001 0.00002 0.00017 D115 0.00059 -0.00000 0.00003 -0.00005 -0.00002 0.00056 D116 -3.14131 0.00000 0.00001 -0.00001 0.00000 -3.14130 D117 0.00004 0.00000 -0.00001 0.00003 0.00002 0.00006 D118 -3.14083 0.00000 -0.00001 0.00003 0.00002 -3.14082 D119 -3.14125 -0.00000 0.00001 -0.00001 -0.00000 -3.14126 D120 0.00106 0.00000 0.00000 -0.00001 -0.00001 0.00105 D121 3.13880 0.00000 0.00002 -0.00003 -0.00001 3.13879 D122 -0.00062 -0.00000 -0.00003 0.00003 -0.00001 -0.00062 D123 -0.00350 0.00000 0.00002 -0.00003 -0.00001 -0.00351 D124 3.14027 -0.00000 -0.00003 0.00003 -0.00000 3.14026 Item Value Threshold Converged? Maximum Force 0.000038 0.000002 NO RMS Force 0.000004 0.000001 NO Maximum Displacement 0.001672 0.000006 NO RMS Displacement 0.000273 0.000004 NO Predicted change in Energy=-1.342729D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964944 7.977570 6.696023 2 9 0 -2.000496 10.814015 2.790455 3 9 0 2.384748 9.356069 -0.047375 4 8 0 1.084383 8.430138 4.473325 5 7 0 1.112060 11.209862 5.093652 6 7 0 2.117214 10.937232 5.953249 7 7 0 2.693979 12.635403 4.573342 8 7 0 -0.487929 7.380317 6.491647 9 7 0 3.764531 4.202266 11.976222 10 6 0 3.038699 11.816784 5.600813 11 6 0 1.473832 12.219814 4.280579 12 6 0 -0.110622 10.438629 5.111436 13 6 0 -0.053933 9.196408 4.179089 14 6 0 -1.351525 8.341987 4.377254 15 6 0 -1.365639 7.116265 3.454262 16 6 0 -1.473428 7.894003 5.808078 17 6 0 -2.183167 7.277706 8.052529 18 6 0 -0.863148 7.031531 7.771533 19 6 0 2.980700 4.684690 11.265169 20 6 0 0.124542 6.436205 8.682356 21 6 0 -0.109316 6.367667 10.064095 22 6 0 0.820929 5.792152 10.913942 23 6 0 2.016606 5.276870 10.391918 24 6 0 2.265847 5.347303 9.014305 25 6 0 1.325927 5.922201 8.173082 26 6 0 0.067865 9.647567 2.727466 27 6 0 1.184576 9.290087 1.970011 28 6 0 1.297130 9.716578 0.655338 29 6 0 0.330654 10.498947 0.042140 30 6 0 -0.788044 10.862880 0.785114 31 6 0 -0.898325 10.436324 2.098838 32 1 0 3.991774 11.872652 6.109676 33 1 0 0.825502 12.617473 3.512303 34 1 0 0.907768 7.989414 5.327631 35 1 0 -2.211344 8.975005 4.141267 36 1 0 -2.733346 7.069694 8.958978 37 1 0 -1.018838 6.783072 10.485527 38 1 0 0.632449 5.746480 11.981124 39 1 0 3.190755 4.949315 8.610710 40 1 0 1.514335 5.970297 7.106467 41 1 0 1.959458 8.679628 2.416380 42 1 0 0.452638 10.813526 -0.988185 43 1 0 -1.576523 11.472912 0.358277 44 1 0 -0.940441 11.089263 4.830693 45 1 0 -0.256495 10.114450 6.143251 46 1 0 -0.483674 6.497263 3.634042 47 1 0 -2.259001 6.513316 3.636200 48 1 0 -1.368080 7.423786 2.405724 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.922300 0.000000 3 F 8.717389 5.423029 0.000000 4 O 4.641363 4.246340 4.794270 0.000000 5 N 5.444011 3.892225 5.611278 2.848234 0.000000 6 N 5.927869 5.193648 6.211210 3.089082 1.350395 7 N 7.630504 5.341745 5.674564 4.503893 2.192113 8 N 2.556185 5.270385 7.410443 2.765486 4.379471 9 N 9.349826 12.701538 13.154177 9.019509 10.174073 10 C 7.209908 5.856377 6.195547 4.069392 2.082668 11 C 6.598010 4.033324 5.268964 3.814507 1.346095 12 C 4.088384 3.016536 5.831992 2.422655 1.445707 13 C 4.036645 2.886879 4.882177 1.403391 2.499992 14 C 2.848264 3.008324 5.879238 2.439396 3.848010 15 C 3.715997 3.810123 5.598534 2.960973 5.058076 16 C 1.737829 4.232058 7.163064 2.934519 4.264981 17 C 1.714962 6.342576 9.528583 4.981535 5.922442 18 C 2.543474 6.357034 8.779956 4.077641 5.341436 19 C 8.189678 11.584546 12.253595 7.984581 9.173729 20 C 3.983246 7.641695 9.478520 4.755314 6.053246 21 C 4.700033 8.732263 10.834792 6.077451 7.045844 22 C 6.074514 9.958443 11.631745 6.964906 7.956890 23 C 6.765298 10.226403 11.214020 6.770663 8.005636 24 C 6.297135 9.317883 9.909510 5.614288 7.146491 25 C 4.981748 7.997976 8.971537 4.476192 6.122744 26 C 5.266523 2.375434 3.626660 2.358700 3.021580 27 C 6.424672 3.624937 2.348321 2.648799 3.667142 28 C 7.594689 4.078900 1.344130 4.034503 4.686447 29 C 7.841713 3.617563 2.352336 4.948079 5.160792 30 C 6.928401 2.343890 3.609726 4.798658 4.721683 31 C 5.608074 1.354904 4.068384 3.687018 3.689027 32 H 7.994460 6.931467 6.842879 4.793899 3.124795 33 H 6.784707 3.429255 5.073392 4.303993 2.136387 34 H 4.107375 4.782639 5.739330 0.977379 3.235393 35 H 2.844216 2.291530 6.230088 3.356928 4.116630 36 H 2.449253 7.253115 10.608336 6.045407 6.846085 37 H 4.424308 8.742213 11.364274 6.578977 7.294485 38 H 6.771358 10.820384 12.680082 7.985820 8.804308 39 H 7.122429 9.758031 9.748413 5.802662 7.475635 40 H 4.925601 7.378590 7.962319 3.628927 5.627281 41 H 6.561856 4.514064 2.590083 2.249227 3.779941 42 H 8.875221 4.505106 2.596604 5.992306 6.130307 43 H 7.369678 2.555267 4.509683 5.768234 5.451739 44 H 4.154600 2.315610 6.152755 3.361335 2.072788 45 H 3.493924 3.843458 6.773120 2.724613 2.043166 46 H 4.209956 4.652605 5.472974 2.626634 5.185115 47 H 3.464811 4.390686 6.573763 3.943755 5.962027 48 H 4.611216 3.470104 4.882123 3.361889 5.264069 6 7 8 9 10 6 N 0.000000 7 N 2.262871 0.000000 8 N 4.441653 6.435865 0.000000 9 N 9.184205 11.272378 7.633085 0.000000 10 C 1.321726 1.358185 5.736979 9.957588 0.000000 11 C 2.203810 1.321810 5.670807 11.346863 2.086686 12 C 2.433209 3.602936 3.376479 10.051583 3.472323 13 C 3.300301 4.419631 2.972282 10.015857 4.295584 14 C 4.609903 5.902370 2.478157 10.052643 5.731089 15 C 5.742385 6.942170 3.172665 10.365029 6.789754 16 C 4.709036 6.432163 1.304740 8.894444 5.982512 17 C 6.024316 8.037177 2.306668 7.760722 7.340438 18 C 5.238627 7.367832 1.378604 6.862912 6.544851 19 C 8.249629 10.395989 6.487242 1.163065 9.107967 20 C 5.628323 7.868676 2.462860 5.393473 6.851194 21 C 6.537386 8.791550 3.732452 4.832378 7.715165 22 C 7.263654 9.515335 4.877712 3.510124 8.333308 23 C 7.193859 9.405460 5.090118 2.592303 8.171281 24 C 6.374909 8.545283 4.252086 3.511426 7.355503 25 C 5.541149 7.739301 2.871133 4.834132 6.655545 26 C 4.033453 4.385305 4.429264 11.351481 4.667707 27 C 4.410111 4.499641 5.185526 11.518088 4.796321 28 C 5.498217 5.081484 6.535063 12.831918 5.648155 29 C 6.190727 5.539092 7.210552 13.923434 6.322108 30 C 5.929221 5.442149 6.691997 13.796036 6.224536 31 C 4.919437 4.885055 5.366970 12.576502 5.446986 32 H 2.100822 2.150902 6.355683 9.659339 1.081856 33 H 3.232638 2.148798 6.166797 12.291929 3.146620 34 H 3.247120 5.034354 1.916742 8.167456 4.389107 35 H 5.086259 6.135748 3.322269 10.948819 6.145644 36 H 6.893488 8.925625 3.350539 7.716755 8.193207 37 H 6.901696 9.109815 4.073039 5.635897 8.103228 38 H 8.092201 10.323876 5.836012 3.492070 9.129458 39 H 6.638504 8.696153 4.892129 3.494849 7.499649 40 H 5.134571 7.227165 2.524920 5.648347 6.226724 41 H 4.198940 4.565102 4.928053 10.709605 4.598600 42 H 7.139301 6.266851 8.283687 14.924920 7.149065 43 H 6.725649 6.111902 7.453361 14.709378 6.993047 44 H 3.260751 3.958003 4.088986 10.982990 4.117758 45 H 2.519437 4.186301 2.765940 9.227466 3.748398 46 H 5.644170 6.975423 2.990937 9.638787 6.676272 47 H 6.640105 7.930334 3.470153 10.544186 7.749329 48 H 6.089048 6.954124 4.179871 11.327679 6.994764 11 12 13 14 15 11 C 0.000000 12 C 2.524567 0.000000 13 C 3.389004 1.554219 0.000000 14 C 4.798909 2.544557 1.566222 0.000000 15 C 5.898441 3.919106 2.563775 1.534441 0.000000 16 C 5.452727 2.969456 2.522861 1.504263 2.481319 17 C 7.212883 4.789249 4.818567 3.915606 4.673165 18 C 6.675815 4.387565 4.271671 3.671095 4.347241 19 C 10.384278 8.973991 8.931804 8.921175 9.263557 20 C 7.392318 5.369001 5.284883 4.934033 5.478694 21 C 8.378725 6.411051 6.529788 6.146640 6.769685 22 C 9.259731 7.491769 7.596879 7.345032 7.885504 23 C 9.265395 7.684553 7.632113 7.544232 7.934357 24 C 8.382533 6.841169 6.601235 6.599679 6.872481 25 C 7.404957 5.642294 5.345692 5.237598 5.562156 26 C 3.317433 2.518124 1.524988 2.537914 2.998442 27 C 3.742418 3.586814 2.534306 3.622916 3.664983 28 C 4.409057 4.728629 3.809563 4.770486 4.656817 29 C 4.715146 5.088823 4.354178 5.125955 5.095344 30 C 4.378998 4.399539 3.851638 4.424464 4.636280 31 C 3.683471 3.113876 2.564729 3.127750 3.616401 32 H 3.131476 4.458986 5.220841 6.634585 7.640439 33 H 1.081070 2.860230 3.594676 4.875178 5.921804 34 H 4.394659 2.661299 1.923759 2.476273 3.072504 35 H 4.912099 2.737966 2.169072 1.093476 2.154555 36 H 8.130898 5.747346 5.877882 4.951803 5.672273 37 H 8.618176 6.562684 6.821026 6.312836 7.047693 38 H 10.095067 8.352307 8.558322 8.275969 8.864313 39 H 8.634698 7.299081 6.942986 7.075641 7.214247 40 H 6.858844 5.156222 4.629988 4.613748 4.790208 41 H 4.030383 3.826570 2.725426 3.862853 3.818059 42 H 5.548004 6.137033 5.438052 6.176685 6.058977 43 H 5.024638 5.080465 4.700996 5.099558 5.348829 44 H 2.722037 1.091211 2.189380 2.814626 4.226117 45 H 3.300929 1.091336 2.177559 2.731201 4.177317 46 H 6.082551 4.225663 2.786958 2.169916 1.092404 47 H 6.849335 4.711681 3.515115 2.171799 1.093043 48 H 5.881618 4.241622 2.830900 2.174925 1.092707 16 17 18 19 20 16 C 0.000000 17 C 2.433334 0.000000 18 C 2.229676 1.371865 0.000000 19 C 7.740722 6.611377 5.699853 0.000000 20 C 3.597243 2.535809 1.469538 4.230410 0.000000 21 C 4.722730 3.029096 2.502962 3.717955 1.403064 22 C 5.979272 4.406716 3.774507 2.452437 2.424816 23 C 6.327820 5.207128 4.270624 1.429238 2.801172 24 C 5.545065 4.944208 3.764534 2.452847 2.425095 25 C 4.161446 3.763731 2.486745 3.718966 1.402457 26 C 3.865325 6.248174 5.757867 10.295976 6.765854 27 C 4.872863 7.237983 6.553770 10.527854 7.370475 28 C 6.127683 8.531061 7.906738 11.862665 8.750362 29 C 6.579247 8.992332 8.555212 12.914516 9.549958 30 C 5.874874 8.222844 7.968370 12.735973 9.099159 31 C 4.533498 6.861059 6.616141 11.495640 7.771095 32 H 6.766759 7.938394 7.054678 8.903268 7.150464 33 H 5.732959 7.627506 7.224633 11.299595 8.088812 34 H 2.431054 4.181564 3.166439 7.104407 3.778900 35 H 2.119279 4.263753 4.332846 9.803780 5.702925 36 H 3.492141 1.080562 2.215654 6.607351 2.940298 37 H 4.829011 2.742226 2.729787 4.583377 2.163113 38 H 6.866809 5.070129 4.648529 2.674747 3.408161 39 H 6.187127 5.883198 4.634002 2.675874 3.408466 40 H 3.783277 4.034336 2.687183 4.593236 2.152213 41 H 4.889328 7.133926 6.273834 9.762353 6.903791 42 H 7.643463 10.059026 9.631585 13.931920 10.620167 43 H 6.520702 8.784605 8.671282 13.631161 9.876859 44 H 3.383643 5.143205 5.011956 9.889205 6.133551 45 H 2.554143 3.924860 3.538887 8.136078 4.485726 46 H 2.767115 4.797957 4.189066 8.574462 5.085187 47 H 2.690814 4.482634 4.395217 9.433955 5.581300 48 H 3.436309 5.707199 5.403770 10.242280 6.526818 21 22 23 24 25 21 C 0.000000 22 C 1.385212 0.000000 23 C 2.411814 1.402736 0.000000 24 C 2.790090 2.427818 1.401749 0.000000 25 C 2.415428 2.790026 2.411788 1.386223 0.000000 26 C 8.038362 9.080182 9.035730 7.927657 6.716830 27 C 8.702235 9.610499 9.366254 8.144740 7.059797 28 C 10.085534 10.993945 10.725187 9.481630 8.421081 29 C 10.848992 11.857081 11.714540 10.525406 9.383464 30 C 10.332816 11.440901 11.461250 10.366649 9.135713 31 C 8.978965 10.110896 10.192741 9.150618 7.888032 32 H 7.922199 8.373034 8.108220 7.348189 6.839025 33 H 9.102743 10.068231 10.130759 9.230493 8.173124 34 H 5.108680 6.003529 5.851019 4.734627 3.541867 35 H 6.804162 8.074302 8.403713 7.546652 6.171502 36 H 2.932517 4.252865 5.275375 5.287875 4.290929 37 H 1.085079 2.133120 3.389885 3.874930 3.403883 38 H 2.147345 1.084661 2.159166 3.410183 3.874658 39 H 3.874857 3.410473 2.158384 1.084776 2.148397 40 H 3.397308 3.874198 3.395189 2.143068 1.084195 41 H 8.253032 9.046675 8.671288 7.398032 6.414389 42 H 11.926204 12.923252 12.751757 11.541972 10.421924 43 H 11.064318 12.224601 12.327833 11.278906 10.015278 44 H 7.097375 8.256374 8.570604 7.794421 6.557936 45 H 5.425225 6.527066 6.827909 6.109898 4.919271 46 H 6.442244 7.429408 7.308190 6.150569 4.920187 47 H 6.779395 7.935463 8.090077 7.124454 5.812437 48 H 7.832657 8.935533 8.935583 7.822439 6.540249 26 27 28 29 30 26 C 0.000000 27 C 1.395913 0.000000 28 C 2.410305 1.386696 0.000000 29 C 2.829290 2.430475 1.386431 0.000000 30 C 2.445873 2.787272 2.383023 1.391381 0.000000 31 C 1.396722 2.380951 2.724289 2.396731 1.385634 32 H 5.638032 5.629105 6.454422 7.218439 7.226150 33 H 3.163910 3.684982 4.098765 4.095737 3.622110 34 H 3.196211 3.611369 4.996501 5.879391 5.636226 35 H 2.765134 4.043007 5.001102 5.058359 4.105316 36 H 7.302325 8.314200 9.602144 10.032840 9.218704 37 H 8.341089 9.146266 10.516738 11.166611 10.525973 38 H 10.058202 10.634115 12.019855 12.853652 12.391367 39 H 8.150986 8.183273 9.465757 10.601839 10.584944 40 H 5.898325 6.124780 7.463167 8.474343 8.318522 41 H 2.147511 1.082750 2.148304 3.405868 3.869933 42 H 3.913256 3.406981 2.148867 1.084163 2.164790 43 H 3.413056 3.871185 3.380952 2.164688 1.084449 44 H 2.742031 3.992021 4.931996 4.989429 4.054773 45 H 3.462770 4.491346 5.717450 6.141346 5.436204 46 H 3.324228 3.654029 4.733702 5.438600 5.221843 47 H 4.007946 4.727035 5.638483 5.958929 5.404730 48 H 2.666581 3.192018 3.927352 4.234246 3.845801 31 32 33 34 35 31 C 0.000000 32 H 6.485593 0.000000 33 H 3.118793 4.162497 0.000000 34 H 4.435588 5.020182 4.972033 0.000000 35 H 2.833900 7.123880 4.783890 3.479613 0.000000 36 H 7.858945 8.741519 8.550410 5.224009 5.207017 37 H 9.148624 8.376045 9.277267 5.636574 6.817351 38 H 11.045247 9.126278 10.907280 7.026772 8.942812 39 H 9.446286 7.404688 9.507304 5.023230 8.084849 40 H 7.130405 6.478356 7.587981 2.758444 5.630396 41 H 3.369530 5.288303 4.241878 3.171408 4.523060 42 H 3.390736 8.001678 4.862884 6.933418 6.065331 43 H 2.136357 8.015255 4.126454 6.557511 4.577505 44 H 2.809116 5.155214 2.681815 3.643060 2.561365 45 H 4.107654 4.597846 3.789159 2.556663 3.021210 46 H 4.247940 7.419784 6.259851 2.651578 3.062895 47 H 4.427744 8.597252 6.840339 3.881781 2.513419 48 H 3.064349 7.889214 5.745494 3.746593 2.475779 36 37 38 39 40 36 H 0.000000 37 H 2.313448 0.000000 38 H 4.713050 2.457251 0.000000 39 H 6.301768 4.959665 4.305821 0.000000 40 H 4.762695 4.300652 4.958840 2.472962 0.000000 41 H 8.210961 8.807855 10.092009 7.334920 5.434660 42 H 11.095621 12.249729 13.925167 11.576918 9.492495 43 H 9.731322 11.174382 13.143902 11.549325 9.239602 44 H 6.034416 7.108205 9.063552 8.309890 6.116280 45 H 4.830491 5.525813 7.345077 6.682104 4.608430 46 H 5.808928 6.878294 8.454773 6.376896 4.040726 47 H 5.372758 6.965921 8.864891 7.542658 5.155161 48 H 6.703318 8.112688 9.924906 8.087512 5.702450 41 42 43 44 45 41 H 0.000000 42 H 4.291280 0.000000 43 H 4.953926 2.522943 0.000000 44 H 4.477126 5.989661 4.533685 0.000000 45 H 4.567135 7.200621 6.087185 1.772244 0.000000 46 H 3.494898 6.393105 6.056570 4.767292 4.408149 47 H 4.896556 6.872388 5.983991 4.909654 4.823225 48 H 3.556650 5.130689 4.542126 4.415775 4.737552 46 47 48 46 H 0.000000 47 H 1.775400 0.000000 48 H 1.774651 1.771092 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2295868 0.0722127 0.0655260 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2203454590 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-53453.chk" B after Tr= -0.000378 -0.000020 0.000107 Rot= 1.000000 0.000003 -0.000005 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= 40671372. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 384. Iteration 1 A*A^-1 deviation from orthogonality is 2.50D-15 for 1363 733. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2792. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 3152 1519. Error on total polarization charges = 0.00935 SCF Done: E(RAPF) = -1794.20712088 A.U. after 6 cycles NFock= 6 Conv=0.49D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000006303 -0.000003790 0.000001638 2 9 0.000000038 -0.000001295 0.000001168 3 9 -0.000002755 0.000001561 0.000000867 4 8 0.000005258 0.000004497 -0.000013575 5 7 0.000003909 -0.000007077 0.000003104 6 7 0.000000624 -0.000006070 -0.000000321 7 7 0.000004783 -0.000011454 -0.000011494 8 7 0.000003329 -0.000002856 -0.000001376 9 7 -0.000003700 -0.000002958 -0.000003587 10 6 -0.000009178 0.000010634 0.000006633 11 6 -0.000001226 0.000010387 0.000006950 12 6 0.000003419 0.000005477 -0.000003186 13 6 0.000003230 -0.000004275 0.000003950 14 6 0.000004785 -0.000003260 -0.000001680 15 6 -0.000004647 0.000000990 0.000001503 16 6 -0.000017310 0.000004487 0.000000767 17 6 0.000000088 0.000005748 -0.000002721 18 6 0.000001055 -0.000004177 0.000005092 19 6 0.000003558 0.000002735 0.000003020 20 6 0.000001153 0.000001013 -0.000006633 21 6 0.000000113 -0.000003493 0.000002303 22 6 -0.000004810 0.000001894 -0.000002094 23 6 0.000002213 -0.000005275 -0.000001806 24 6 -0.000003521 0.000000196 -0.000001668 25 6 0.000001782 0.000002258 0.000000486 26 6 0.000001902 0.000001111 -0.000001630 27 6 0.000000427 -0.000000902 0.000001990 28 6 0.000001996 0.000001650 -0.000004700 29 6 0.000002669 -0.000000552 0.000000549 30 6 -0.000001060 0.000000666 0.000005083 31 6 -0.000002399 0.000005144 -0.000003905 32 1 0.000000117 -0.000001324 0.000000034 33 1 0.000001244 0.000000184 0.000000344 34 1 -0.000002968 -0.000003815 0.000011528 35 1 -0.000000448 0.000004386 -0.000000080 36 1 -0.000002388 0.000000663 -0.000001186 37 1 0.000000462 -0.000002263 0.000001395 38 1 -0.000000713 -0.000001544 0.000000378 39 1 0.000000654 -0.000001244 -0.000001442 40 1 0.000001475 -0.000002571 0.000000571 41 1 -0.000001302 0.000000581 0.000001986 42 1 0.000000542 0.000000911 0.000000517 43 1 0.000000095 0.000001180 0.000000316 44 1 -0.000001175 0.000000052 0.000002765 45 1 0.000000056 -0.000000802 0.000000107 46 1 0.000001204 0.000001403 0.000000204 47 1 0.000001229 0.000000769 -0.000000994 48 1 -0.000000111 0.000000416 -0.000001173 ------------------------------------------------------------------- Cartesian Forces: Max 0.000017310 RMS 0.000003965 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000012389 RMS 0.000002038 Search for a local minimum. Step number 17 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. 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= -1.31D-08 DEPred=-1.34D-08 R= 9.76D-01 Trust test= 9.76D-01 RLast= 1.34D-03 DXMaxT set to 7.08D-02 ITU= 0 0 0 0 1 0 0 1 1 -1 1 -1 1 -1 -1 1 0 Eigenvalues --- 0.00183 0.00312 0.00337 0.00462 0.00756 Eigenvalues --- 0.00927 0.00942 0.01312 0.01583 0.01616 Eigenvalues --- 0.01792 0.01869 0.02041 0.02067 0.02068 Eigenvalues --- 0.02128 0.02137 0.02168 0.02173 0.02175 Eigenvalues --- 0.02182 0.02201 0.02207 0.02209 0.02228 Eigenvalues --- 0.02235 0.02253 0.02257 0.02263 0.02276 Eigenvalues --- 0.02423 0.02479 0.02493 0.03100 0.04234 Eigenvalues --- 0.04566 0.04737 0.05118 0.05352 0.05534 Eigenvalues --- 0.05587 0.05824 0.05915 0.06232 0.06590 Eigenvalues --- 0.06981 0.08378 0.08446 0.09638 0.12710 Eigenvalues --- 0.15486 0.15705 0.15873 0.15963 0.15995 Eigenvalues --- 0.16000 0.16001 0.16003 0.16003 0.16005 Eigenvalues --- 0.16020 0.16027 0.16385 0.16820 0.18193 Eigenvalues --- 0.19015 0.19497 0.20815 0.22036 0.22375 Eigenvalues --- 0.22630 0.22911 0.23291 0.23473 0.23930 Eigenvalues --- 0.24022 0.24453 0.24660 0.24967 0.24985 Eigenvalues --- 0.25041 0.25235 0.25278 0.25810 0.26462 Eigenvalues --- 0.27261 0.27625 0.29137 0.29809 0.30712 Eigenvalues --- 0.31284 0.32993 0.33788 0.34401 0.34469 Eigenvalues --- 0.34539 0.34596 0.34741 0.34804 0.35324 Eigenvalues --- 0.35414 0.35448 0.35481 0.35490 0.35527 Eigenvalues --- 0.35670 0.35839 0.35895 0.35999 0.36327 Eigenvalues --- 0.39415 0.39610 0.40982 0.41631 0.42350 Eigenvalues --- 0.42923 0.43431 0.45363 0.46387 0.46506 Eigenvalues --- 0.46633 0.46766 0.46862 0.47403 0.47631 Eigenvalues --- 0.47870 0.48050 0.50364 0.51118 0.52086 Eigenvalues --- 0.52535 0.53823 0.54242 0.56723 0.59767 Eigenvalues --- 0.63221 0.67092 1.25923 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 17 16 15 14 13 12 11 10 9 8 RFO step: Lambda=-1.67088884D-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: 1.88152 -0.80991 -0.07161 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00034060 RMS(Int)= 0.00000005 Iteration 2 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28402 -0.00001 0.00003 -0.00002 0.00002 3.28404 R2 3.24081 -0.00000 -0.00002 -0.00000 -0.00002 3.24079 R3 2.56040 -0.00000 -0.00001 0.00000 -0.00001 2.56039 R4 2.54004 -0.00000 0.00002 -0.00001 0.00001 2.54005 R5 2.65203 0.00000 0.00003 -0.00001 0.00002 2.65205 R6 1.84698 0.00001 0.00004 -0.00001 0.00004 1.84702 R7 2.55188 -0.00000 0.00002 -0.00001 0.00001 2.55189 R8 2.54375 0.00000 -0.00002 0.00001 -0.00001 2.54374 R9 2.73199 -0.00000 0.00001 -0.00001 -0.00001 2.73198 R10 2.49770 0.00000 -0.00001 0.00000 -0.00001 2.49769 R11 2.56660 -0.00000 0.00001 -0.00000 0.00000 2.56660 R12 2.49786 -0.00001 0.00001 -0.00001 0.00000 2.49786 R13 2.46560 0.00000 -0.00003 0.00001 -0.00002 2.46558 R14 2.60518 0.00000 0.00001 0.00000 0.00002 2.60520 R15 2.19787 -0.00000 -0.00000 -0.00000 -0.00000 2.19787 R16 2.04441 -0.00000 0.00000 -0.00000 -0.00000 2.04441 R17 2.04293 -0.00000 0.00000 -0.00000 0.00000 2.04293 R18 2.93705 0.00000 -0.00002 -0.00000 -0.00002 2.93703 R19 2.06209 0.00000 0.00001 0.00000 0.00001 2.06210 R20 2.06233 0.00000 0.00000 0.00000 0.00000 2.06233 R21 2.95973 0.00000 0.00004 -0.00002 0.00002 2.95975 R22 2.88181 0.00000 -0.00001 -0.00001 -0.00002 2.88179 R23 2.89967 -0.00000 -0.00002 -0.00000 -0.00002 2.89965 R24 2.84265 0.00000 -0.00001 0.00000 -0.00000 2.84264 R25 2.06637 0.00000 -0.00000 0.00001 0.00001 2.06638 R26 2.06434 0.00000 -0.00001 0.00000 -0.00000 2.06434 R27 2.06555 -0.00000 0.00001 -0.00000 0.00000 2.06555 R28 2.06492 0.00000 -0.00000 0.00000 -0.00000 2.06492 R29 2.59245 0.00000 0.00000 0.00000 0.00000 2.59245 R30 2.04197 0.00000 0.00000 -0.00000 0.00000 2.04197 R31 2.77702 -0.00000 -0.00002 0.00001 -0.00001 2.77702 R32 2.70087 -0.00000 0.00001 -0.00000 0.00001 2.70088 R33 2.65141 0.00000 -0.00001 0.00001 -0.00000 2.65140 R34 2.65026 0.00000 -0.00001 0.00000 -0.00000 2.65026 R35 2.61767 -0.00000 0.00000 -0.00000 -0.00000 2.61767 R36 2.05050 -0.00000 -0.00000 -0.00000 -0.00000 2.05050 R37 2.65079 0.00000 -0.00002 0.00000 -0.00001 2.65078 R38 2.04971 0.00000 -0.00000 0.00000 0.00000 2.04971 R39 2.64892 0.00000 -0.00000 -0.00000 -0.00000 2.64892 R40 2.61958 -0.00000 -0.00000 -0.00000 -0.00000 2.61958 R41 2.04993 0.00000 -0.00000 0.00000 -0.00000 2.04993 R42 2.04883 -0.00000 -0.00000 -0.00000 -0.00000 2.04883 R43 2.63789 -0.00000 0.00000 -0.00000 0.00000 2.63789 R44 2.63942 0.00000 0.00001 -0.00000 0.00001 2.63943 R45 2.62048 0.00000 -0.00001 0.00001 -0.00000 2.62047 R46 2.04610 -0.00000 -0.00000 0.00000 -0.00000 2.04610 R47 2.61997 -0.00000 -0.00000 -0.00000 -0.00001 2.61997 R48 2.62933 0.00000 -0.00000 0.00001 0.00001 2.62933 R49 2.04877 -0.00000 -0.00000 -0.00000 -0.00000 2.04877 R50 2.61847 -0.00000 0.00001 -0.00001 0.00000 2.61847 R51 2.04931 0.00000 0.00000 0.00000 0.00000 2.04931 A1 1.56408 0.00000 -0.00001 0.00001 -0.00001 1.56407 A2 1.85761 -0.00000 0.00002 -0.00004 -0.00003 1.85758 A3 1.91338 0.00000 -0.00000 0.00001 0.00001 1.91339 A4 2.11062 0.00000 -0.00000 -0.00000 -0.00001 2.11061 A5 2.25877 -0.00000 0.00000 -0.00001 -0.00001 2.25877 A6 1.78734 -0.00000 -0.00000 -0.00002 -0.00002 1.78732 A7 1.78476 -0.00000 -0.00001 -0.00001 -0.00001 1.78475 A8 1.96105 0.00000 0.00001 0.00001 0.00002 1.96107 A9 2.01071 0.00000 0.00000 0.00002 0.00002 2.01073 A10 2.12132 -0.00000 0.00001 -0.00001 0.00000 2.12132 A11 2.15113 -0.00000 -0.00001 -0.00000 -0.00002 2.15111 A12 1.92858 -0.00000 0.00001 -0.00000 0.00000 1.92858 A13 2.14607 0.00000 -0.00001 0.00001 0.00000 2.14607 A14 2.20848 -0.00000 -0.00000 -0.00000 -0.00001 2.20848 A15 1.96942 -0.00000 0.00001 -0.00002 -0.00001 1.96941 A16 1.89853 0.00000 -0.00002 0.00001 -0.00001 1.89852 A17 1.85786 0.00000 -0.00002 0.00001 -0.00001 1.85785 A18 1.92832 0.00000 -0.00002 0.00001 -0.00001 1.92832 A19 1.91200 0.00000 0.00004 -0.00001 0.00004 1.91204 A20 1.89517 -0.00000 0.00000 -0.00000 -0.00000 1.89517 A21 1.91795 0.00000 0.00000 0.00002 0.00002 1.91796 A22 1.92581 0.00000 -0.00004 0.00003 -0.00001 1.92580 A23 1.87164 0.00000 0.00002 -0.00002 -0.00000 1.87164 A24 1.90699 -0.00000 -0.00000 -0.00000 -0.00001 1.90699 A25 1.91503 -0.00000 0.00001 -0.00002 -0.00001 1.91503 A26 1.92623 -0.00000 0.00002 -0.00001 0.00001 1.92624 A27 1.94689 -0.00000 -0.00000 -0.00000 -0.00000 1.94688 A28 1.92831 0.00000 -0.00002 0.00001 -0.00001 1.92831 A29 1.88424 -0.00000 -0.00000 -0.00001 -0.00002 1.88423 A30 1.91082 -0.00000 0.00004 -0.00002 0.00002 1.91084 A31 1.90221 0.00000 0.00000 0.00001 0.00001 1.90223 A32 1.89016 -0.00000 -0.00002 0.00001 -0.00000 1.89015 A33 1.92433 -0.00000 0.00002 -0.00002 0.00000 1.92434 A34 1.92627 0.00000 0.00000 0.00001 0.00001 1.92628 A35 1.93095 0.00000 -0.00003 0.00002 -0.00002 1.93093 A36 1.89642 0.00000 0.00001 -0.00000 0.00001 1.89643 A37 1.89568 0.00000 0.00000 -0.00000 0.00000 1.89568 A38 1.88929 -0.00000 -0.00000 0.00000 -0.00000 1.88929 A39 1.98177 -0.00000 0.00000 -0.00001 -0.00001 1.98177 A40 2.14270 0.00001 -0.00001 0.00001 -0.00000 2.14270 A41 2.15841 -0.00001 0.00001 -0.00001 0.00001 2.15841 A42 1.92820 0.00000 0.00002 0.00000 0.00002 1.92822 A43 2.10596 -0.00000 -0.00001 -0.00001 -0.00002 2.10595 A44 2.24875 0.00000 -0.00001 0.00001 -0.00000 2.24874 A45 1.98958 -0.00000 -0.00002 -0.00001 -0.00003 1.98955 A46 2.08861 -0.00000 -0.00001 0.00000 -0.00001 2.08860 A47 2.20489 0.00000 0.00003 0.00001 0.00004 2.20493 A48 2.11548 -0.00000 0.00001 -0.00000 0.00001 2.11548 A49 2.09342 0.00000 0.00000 0.00001 0.00001 2.09343 A50 2.07429 -0.00000 -0.00001 -0.00001 -0.00002 2.07427 A51 2.10895 0.00000 0.00001 0.00000 0.00001 2.10896 A52 2.09843 0.00000 0.00002 0.00000 0.00002 2.09846 A53 2.07565 -0.00000 -0.00002 -0.00001 -0.00003 2.07561 A54 2.09062 0.00000 0.00001 0.00000 0.00001 2.09063 A55 2.09952 -0.00000 -0.00001 0.00000 -0.00000 2.09951 A56 2.09301 -0.00000 -0.00000 -0.00000 -0.00000 2.09301 A57 2.09417 -0.00000 0.00001 0.00000 0.00001 2.09418 A58 2.09595 0.00000 0.00000 0.00000 0.00001 2.09596 A59 2.09306 -0.00000 -0.00001 -0.00000 -0.00002 2.09304 A60 2.09056 0.00000 0.00000 0.00000 0.00001 2.09057 A61 2.09303 -0.00000 -0.00000 -0.00000 -0.00001 2.09302 A62 2.09959 -0.00000 -0.00000 -0.00000 -0.00000 2.09959 A63 2.10885 0.00000 0.00001 0.00000 0.00001 2.10886 A64 2.08271 0.00000 -0.00000 0.00001 0.00001 2.08272 A65 2.09160 -0.00000 -0.00000 -0.00001 -0.00001 2.09158 A66 2.09977 -0.00000 0.00000 -0.00000 -0.00000 2.09977 A67 2.14152 -0.00000 -0.00000 -0.00001 -0.00001 2.14151 A68 2.04181 0.00000 -0.00000 0.00001 0.00001 2.04182 A69 2.09510 -0.00000 -0.00001 -0.00000 -0.00001 2.09509 A70 2.08657 -0.00000 0.00001 -0.00001 0.00000 2.08657 A71 2.10152 0.00000 -0.00001 0.00001 0.00000 2.10152 A72 2.07012 0.00000 -0.00000 0.00000 0.00000 2.07012 A73 2.07623 -0.00000 -0.00001 0.00000 -0.00001 2.07622 A74 2.13683 -0.00000 0.00001 -0.00001 0.00001 2.13684 A75 2.06225 0.00000 -0.00001 0.00000 -0.00000 2.06225 A76 2.10090 -0.00000 0.00001 -0.00000 0.00000 2.10091 A77 2.12003 -0.00000 0.00000 0.00000 0.00000 2.12003 A78 2.08259 -0.00000 0.00000 0.00000 0.00000 2.08259 A79 2.11946 -0.00000 -0.00000 0.00000 -0.00000 2.11946 A80 2.08114 0.00000 0.00000 -0.00000 -0.00000 2.08114 A81 2.08334 -0.00000 0.00000 -0.00000 -0.00000 2.08334 A82 2.05205 0.00000 0.00000 0.00001 0.00001 2.05206 A83 2.14779 -0.00000 -0.00000 -0.00001 -0.00001 2.14778 A84 3.14102 0.00000 0.00001 -0.00000 0.00001 3.14103 A85 3.14237 0.00001 -0.00013 0.00020 0.00007 3.14244 D1 0.00081 0.00000 -0.00003 0.00007 0.00005 0.00085 D2 3.11688 0.00000 0.00002 0.00002 0.00004 3.11692 D3 0.00679 -0.00000 0.00000 -0.00006 -0.00005 0.00674 D4 -3.11179 -0.00000 -0.00002 -0.00003 -0.00005 -3.11184 D5 1.27052 -0.00000 -0.00001 -0.00001 -0.00002 1.27050 D6 -0.83347 -0.00000 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-1.10182 -0.00000 0.00003 -0.00007 -0.00004 -1.10186 D62 0.98879 -0.00000 0.00001 -0.00005 -0.00004 0.98875 D63 2.36174 0.00000 -0.00019 0.00012 -0.00007 2.36167 D64 -0.80797 0.00000 -0.00014 0.00007 -0.00007 -0.80803 D65 -1.77062 0.00000 -0.00018 0.00011 -0.00007 -1.77069 D66 1.34286 -0.00000 -0.00013 0.00006 -0.00007 1.34279 D67 0.30141 0.00000 -0.00017 0.00012 -0.00004 0.30137 D68 -2.86829 0.00000 -0.00011 0.00007 -0.00004 -2.86834 D69 -0.01291 0.00000 0.00002 0.00003 0.00005 -0.01285 D70 -3.13908 0.00000 -0.00001 0.00002 0.00001 -3.13907 D71 3.10327 0.00000 0.00004 0.00001 0.00005 3.10332 D72 -0.02290 -0.00000 0.00002 -0.00001 0.00001 -0.02289 D73 2.86804 0.00000 0.00053 0.00010 0.00062 2.86866 D74 -0.27500 0.00000 0.00052 0.00010 0.00062 -0.27438 D75 -0.28977 0.00000 0.00055 0.00011 0.00067 -0.28910 D76 2.85038 0.00000 0.00055 0.00011 0.00066 2.85104 D77 3.12966 0.00000 0.00004 0.00000 0.00004 3.12970 D78 -0.03098 0.00000 0.00006 0.00001 0.00007 -0.03092 D79 -0.01050 0.00000 0.00004 0.00000 0.00004 -0.01046 D80 3.11204 0.00000 0.00007 0.00000 0.00007 3.11211 D81 -3.13281 -0.00000 -0.00003 -0.00000 -0.00003 -3.13285 D82 0.00047 -0.00000 -0.00004 -0.00001 -0.00005 0.00042 D83 0.00737 -0.00000 -0.00004 -0.00000 -0.00004 0.00733 D84 3.14065 -0.00000 -0.00004 -0.00001 -0.00005 3.14060 D85 0.00635 -0.00000 -0.00002 0.00000 -0.00002 0.00633 D86 3.13840 0.00000 -0.00000 0.00000 0.00000 3.13840 D87 -3.11644 -0.00000 -0.00004 -0.00000 -0.00005 -3.11648 D88 0.01562 -0.00000 -0.00003 -0.00000 -0.00003 0.01559 D89 3.13927 -0.00000 -0.00000 -0.00001 -0.00001 3.13926 D90 0.00106 -0.00000 -0.00001 -0.00000 -0.00001 0.00104 D91 0.00718 -0.00000 -0.00002 -0.00001 -0.00003 0.00715 D92 -3.13103 -0.00000 -0.00003 -0.00001 -0.00003 -3.13107 D93 3.14084 0.00000 0.00001 0.00001 0.00001 3.14085 D94 0.00278 0.00000 0.00001 0.00000 0.00001 0.00279 D95 -0.00414 0.00000 0.00002 0.00001 0.00002 -0.00412 D96 3.14099 0.00000 0.00002 -0.00000 0.00002 3.14101 D97 -0.00014 -0.00000 0.00001 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0.00001 -0.00001 0.00056 D116 -3.14130 0.00000 0.00000 0.00000 0.00001 -3.14130 D117 0.00006 0.00000 0.00002 -0.00001 0.00001 0.00006 D118 -3.14082 0.00000 0.00001 0.00000 0.00001 -3.14080 D119 -3.14126 -0.00000 -0.00000 -0.00000 -0.00000 -3.14126 D120 0.00105 0.00000 -0.00001 0.00001 0.00000 0.00106 D121 3.13879 0.00000 -0.00002 0.00004 0.00002 3.13880 D122 -0.00062 0.00000 -0.00001 0.00000 -0.00001 -0.00063 D123 -0.00351 0.00000 -0.00001 0.00002 0.00001 -0.00350 D124 3.14026 -0.00000 -0.00000 -0.00001 -0.00001 3.14025 Item Value Threshold Converged? Maximum Force 0.000012 0.000002 NO RMS Force 0.000002 0.000001 NO Maximum Displacement 0.002073 0.000006 NO RMS Displacement 0.000341 0.000004 NO Predicted change in Energy=-8.329411D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964949 7.977772 6.696125 2 9 0 -2.000470 10.814022 2.790533 3 9 0 2.384747 9.356079 -0.047340 4 8 0 1.084365 8.430049 4.473332 5 7 0 1.112088 11.209849 5.093565 6 7 0 2.117266 10.937328 5.953179 7 7 0 2.694106 12.635112 4.572807 8 7 0 -0.487999 7.380291 6.491688 9 7 0 3.764558 4.202241 11.976189 10 6 0 3.038762 11.816778 5.600529 11 6 0 1.473891 12.219580 4.280245 12 6 0 -0.110574 10.438592 5.111461 13 6 0 -0.053930 9.196381 4.179117 14 6 0 -1.351554 8.341995 4.377302 15 6 0 -1.365707 7.116277 3.454325 16 6 0 -1.473457 7.894051 5.808137 17 6 0 -2.183177 7.277938 8.052637 18 6 0 -0.863195 7.031584 7.771612 19 6 0 2.980728 4.684707 11.265168 20 6 0 0.124491 6.436215 8.682404 21 6 0 -0.109618 6.367074 10.064068 22 6 0 0.820650 5.791565 10.913893 23 6 0 2.016602 5.276871 10.391934 24 6 0 2.266078 5.347874 9.014394 25 6 0 1.326138 5.922766 8.173192 26 6 0 0.067869 9.647546 2.727508 27 6 0 1.184575 9.290063 1.970049 28 6 0 1.297136 9.716592 0.655392 29 6 0 0.330687 10.499005 0.042213 30 6 0 -0.788007 10.862940 0.785196 31 6 0 -0.898305 10.436351 2.098908 32 1 0 3.991867 11.872705 6.109328 33 1 0 0.825553 12.617106 3.511903 34 1 0 0.907719 7.989339 5.327662 35 1 0 -2.211349 8.975053 4.141318 36 1 0 -2.733346 7.070066 8.959124 37 1 0 -1.019371 6.781975 10.485495 38 1 0 0.631960 5.745431 11.981019 39 1 0 3.191193 4.950329 8.610837 40 1 0 1.514743 5.971276 7.106632 41 1 0 1.959441 8.679571 2.416399 42 1 0 0.452679 10.813606 -0.988102 43 1 0 -1.576475 11.472996 0.358370 44 1 0 -0.940425 11.089212 4.830766 45 1 0 -0.256358 10.114447 6.143301 46 1 0 -0.483741 6.497271 3.634073 47 1 0 -2.259070 6.513333 3.636281 48 1 0 -1.368177 7.423809 2.405790 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.922213 0.000000 3 F 8.717414 5.423031 0.000000 4 O 4.641370 4.246333 4.794268 0.000000 5 N 5.443965 3.892127 5.611153 2.848288 0.000000 6 N 5.927888 5.193581 6.211129 3.089219 1.350402 7 N 7.630479 5.341527 5.673933 4.503744 2.192110 8 N 2.556181 5.270354 7.410486 2.765517 4.379559 9 N 9.349865 12.701476 13.154132 9.019460 10.174118 10 C 7.209913 5.856233 6.195257 4.069419 2.082655 11 C 6.597933 4.033116 5.268519 3.814388 1.346087 12 C 4.088308 3.016515 5.831954 2.422670 1.445703 13 C 4.036629 2.886858 4.882171 1.403403 2.499973 14 C 2.848270 3.008296 5.879267 2.439401 3.848006 15 C 3.716049 3.810100 5.598596 2.960951 5.058054 16 C 1.737838 4.232010 7.163091 2.934527 4.264993 17 C 1.714951 6.342476 9.528601 4.981527 5.922398 18 C 2.543485 6.356994 8.780001 4.077664 5.341495 19 C 8.189720 11.584484 12.253561 7.984536 9.173766 20 C 3.983257 7.641648 9.478544 4.755315 6.053320 21 C 4.700032 8.732410 10.834970 6.077647 7.046341 22 C 6.074523 9.958552 11.631887 6.965053 7.957320 23 C 6.765333 10.226349 11.214006 6.770631 8.005691 24 C 6.297173 9.317653 9.909330 5.614045 7.146142 25 C 4.981787 7.997732 8.971368 4.475923 6.122349 26 C 5.266503 2.375429 3.626660 2.358700 3.021491 27 C 6.424676 3.624937 2.348325 2.648791 3.667041 28 C 7.594690 4.078895 1.344136 4.034493 4.686304 29 C 7.841708 3.617567 2.352332 4.948073 5.160625 30 C 6.928374 2.343894 3.609726 4.798655 4.721520 31 C 5.608033 1.354898 4.068391 3.687020 3.688895 32 H 7.994506 6.931329 6.842573 4.793947 3.124785 33 H 6.784586 3.428979 5.072830 4.303809 2.136383 34 H 4.107358 4.782617 5.739359 0.977399 3.235468 35 H 2.844209 2.291483 6.230099 3.356932 4.116590 36 H 2.449231 7.252988 10.608352 6.045395 6.845999 37 H 4.424311 8.742562 11.364622 6.579358 7.295347 38 H 6.771352 10.820598 12.680318 7.986063 8.804965 39 H 7.122473 9.757674 9.748078 5.802252 7.474989 40 H 4.925666 7.378186 7.961979 3.628369 5.626474 41 H 6.561875 4.514063 2.590089 2.249221 3.779886 42 H 8.875218 4.505112 2.596595 5.992298 6.130131 43 H 7.369640 2.555276 4.509681 5.768233 5.451577 44 H 4.154434 2.315594 6.152759 3.361351 2.072782 45 H 3.493918 3.843486 6.773079 2.724615 2.043158 46 H 4.210041 4.652566 5.473007 2.626584 5.185091 47 H 3.464894 4.390682 6.573835 3.943731 5.962017 48 H 4.611240 3.470067 4.882208 3.361877 5.264024 6 7 8 9 10 6 N 0.000000 7 N 2.262884 0.000000 8 N 4.441836 6.435918 0.000000 9 N 9.184314 11.272500 7.633086 0.000000 10 C 1.321723 1.358187 5.737127 9.957761 0.000000 11 C 2.203818 1.321811 5.670822 11.346914 2.086678 12 C 2.433207 3.602926 3.376490 10.051528 3.472305 13 C 3.300346 4.419453 2.972303 10.015818 4.295537 14 C 4.609973 5.902240 2.478151 10.052624 5.731080 15 C 5.742457 6.941947 3.172641 10.365009 6.789717 16 C 4.709125 6.432128 1.304730 8.894444 5.982558 17 C 6.024339 8.037190 2.306657 7.760782 7.340473 18 C 5.238767 7.367921 1.378612 6.862926 6.544994 19 C 8.249731 10.396095 6.487245 1.163063 9.108125 20 C 5.628484 7.868801 2.462855 5.393492 6.851378 21 C 6.538015 8.792219 3.732516 4.832386 7.715876 22 C 7.264211 9.515952 4.877756 3.510131 8.333969 23 C 7.193987 9.405582 5.090120 2.592305 8.171460 24 C 6.374573 8.544867 4.252024 3.511431 7.355150 25 C 5.540773 7.738844 2.871050 4.834138 6.655153 26 C 4.033425 4.384951 4.429276 11.351430 4.667550 27 C 4.410071 4.499154 5.185553 11.518033 4.796112 28 C 5.498123 5.080888 6.535087 12.831862 5.647869 29 C 6.190599 5.538500 7.210572 13.923380 6.321794 30 C 5.929098 5.441663 6.692003 13.795981 6.224260 31 C 4.919355 4.884684 5.366971 12.576451 5.446781 32 H 2.100820 2.150894 6.355878 9.659594 1.081856 33 H 3.232647 2.148797 6.166748 12.291942 3.146614 34 H 3.247293 5.034301 1.916749 8.167408 4.389202 35 H 5.086282 6.135609 3.322265 10.948809 6.145597 36 H 6.893464 8.925623 3.350531 7.716855 8.193209 37 H 6.902705 9.110928 4.073184 5.635883 8.104355 38 H 8.093008 10.324813 5.836079 3.492081 9.130422 39 H 6.637817 8.695325 4.892030 3.494850 7.498887 40 H 5.133727 7.226193 2.524768 5.648340 6.225823 41 H 4.198951 4.564661 4.928090 10.709553 4.598444 42 H 7.139156 6.266226 8.283707 14.924863 7.148723 43 H 6.725515 6.111453 7.453362 14.709325 6.992771 44 H 3.260729 3.958050 4.088942 10.982910 4.117744 45 H 2.519398 4.186340 2.765979 9.227379 3.748379 46 H 5.644253 6.975171 2.990937 9.638781 6.676236 47 H 6.640185 7.930146 3.470109 10.544160 7.749311 48 H 6.089096 6.953832 4.179853 11.327666 6.994687 11 12 13 14 15 11 C 0.000000 12 C 2.524553 0.000000 13 C 3.388834 1.554208 0.000000 14 C 4.798773 2.544551 1.566231 0.000000 15 C 5.898234 3.919086 2.563770 1.534430 0.000000 16 C 5.452661 2.969427 2.522860 1.504261 2.481326 17 C 7.212830 4.789147 4.818534 3.915597 4.673207 18 C 6.675846 4.387544 4.271682 3.671105 4.347259 19 C 10.384317 8.973932 8.931767 8.921161 9.263547 20 C 7.392374 5.368977 5.284878 4.934025 5.478684 21 C 8.379256 6.411363 6.529986 6.146708 6.769621 22 C 9.260205 7.492013 7.597029 7.345079 7.885441 23 C 9.265446 7.684506 7.632087 7.544220 7.934347 24 C 8.382129 6.840817 6.601011 6.599595 6.872517 25 C 7.404508 5.641899 5.345444 5.237507 5.562213 26 C 3.317114 2.518099 1.524977 2.537921 2.998454 27 C 3.742029 3.586781 2.534296 3.622934 3.665019 28 C 4.408600 4.728581 3.809546 4.770502 4.656866 29 C 4.714680 5.088775 4.354163 5.125975 5.095401 30 C 4.378587 4.399495 3.851622 4.424475 4.636321 31 C 3.683130 3.113840 2.564716 3.127754 3.616423 32 H 3.131465 4.458973 5.220814 6.634604 7.640435 33 H 1.081072 2.860217 3.594444 4.874965 5.921492 34 H 4.394608 2.661298 1.923766 2.476261 3.072475 35 H 4.911949 2.737952 2.169072 1.093480 2.154558 36 H 8.130821 5.747209 5.877835 4.951792 5.672335 37 H 8.619109 6.563307 6.821424 6.313004 7.047628 38 H 10.095810 8.352721 8.558572 8.276049 8.864220 39 H 8.633954 7.298515 6.942616 7.075505 7.214311 40 H 6.857947 5.155509 4.629511 4.613590 4.790341 41 H 4.030056 3.826549 2.725423 3.862873 3.818087 42 H 5.547533 6.136983 5.438036 6.176705 6.059037 43 H 5.024264 5.080426 4.700982 5.099566 5.348866 44 H 2.722081 1.091215 2.189368 2.814579 4.226070 45 H 3.300958 1.091338 2.177577 2.731262 4.177353 46 H 6.082325 4.225629 2.786934 2.169907 1.092402 47 H 6.849157 4.711672 3.515119 2.171797 1.093045 48 H 5.881356 4.241596 2.830891 2.174903 1.092707 16 17 18 19 20 16 C 0.000000 17 C 2.433326 0.000000 18 C 2.229687 1.371867 0.000000 19 C 7.740726 6.611439 5.699869 0.000000 20 C 3.597239 2.535830 1.469533 4.230431 0.000000 21 C 4.722781 3.029055 2.502960 3.717961 1.403062 22 C 5.979307 4.406707 3.774508 2.452441 2.424821 23 C 6.327823 5.207180 4.270637 1.429243 2.801189 24 C 5.545018 4.944289 3.764536 2.452855 2.425098 25 C 4.161392 3.763816 2.486749 3.718975 1.402456 26 C 3.865320 6.248139 5.757874 10.295929 6.765843 27 C 4.872874 7.237975 6.553794 10.527806 7.370477 28 C 6.127693 8.531051 7.906762 11.862618 8.750365 29 C 6.579255 8.992312 8.555230 12.914469 9.549957 30 C 5.874869 8.222800 7.968372 12.735924 9.099145 31 C 4.533483 6.861002 6.616135 11.495592 7.771075 32 H 6.766843 7.938482 7.054875 8.903505 7.150716 33 H 5.732834 7.627413 7.224614 11.299595 8.088818 34 H 2.431036 4.181533 3.166437 7.104360 3.778880 35 H 2.119278 4.263732 4.332855 9.803774 5.702921 36 H 3.492133 1.080563 2.215656 6.607451 2.940335 37 H 4.829139 2.742120 2.729809 4.583363 2.163124 38 H 6.866864 5.070085 4.648525 2.674750 3.408162 39 H 6.187050 5.883299 4.634002 2.675878 3.408466 40 H 3.783186 4.034465 2.687199 4.593233 2.152214 41 H 4.889347 7.133936 6.273869 9.762309 6.903803 42 H 7.643472 10.059008 9.631604 13.931872 10.620167 43 H 6.520692 8.784551 8.671278 13.631112 9.876841 44 H 3.383553 5.143024 5.011874 9.889118 6.133477 45 H 2.554177 3.924790 3.538883 8.135989 4.485697 46 H 2.767144 4.798044 4.189117 8.574470 5.085205 47 H 2.690823 4.482698 4.395226 9.433943 5.581278 48 H 3.436303 5.707222 5.403785 10.242277 6.526812 21 22 23 24 25 21 C 0.000000 22 C 1.385212 0.000000 23 C 2.411815 1.402730 0.000000 24 C 2.790074 2.427801 1.401747 0.000000 25 C 2.415412 2.790013 2.411791 1.386222 0.000000 26 C 8.038539 9.080317 9.035695 7.927436 6.716599 27 C 8.702410 9.610633 9.366223 8.144526 7.059583 28 C 10.085703 10.994076 10.725158 9.481428 8.420884 29 C 10.849161 11.857212 11.714509 10.525205 9.383267 30 C 10.332981 11.441028 11.461214 10.366441 9.135503 31 C 8.979132 10.111024 10.192703 9.150403 7.887809 32 H 7.923012 8.373812 8.108478 7.347869 6.838671 33 H 9.103203 10.068639 10.130769 9.230074 8.172661 34 H 5.108841 6.003646 5.850979 4.734392 3.541587 35 H 6.804249 8.074366 8.403709 7.546566 6.171408 36 H 2.932413 4.252831 5.275462 5.288027 4.291082 37 H 1.085078 2.133099 3.389871 3.874913 3.403879 38 H 2.147342 1.084661 2.159160 3.410169 3.874645 39 H 3.874842 3.410457 2.158379 1.084776 2.148394 40 H 3.397298 3.874183 3.395184 2.143057 1.084194 41 H 8.253211 9.046813 8.671263 7.397822 6.414181 42 H 11.926369 12.923381 12.751726 11.541776 10.421735 43 H 11.064479 12.224726 12.327797 11.278701 10.015072 44 H 7.097625 8.256566 8.570526 7.794060 6.557536 45 H 5.425564 6.527312 6.827838 6.109507 4.918835 46 H 6.442185 7.429349 7.308199 6.150648 4.920296 47 H 6.779232 7.935317 8.090060 7.124561 5.812577 48 H 7.832617 8.935491 8.935579 7.822466 6.540290 26 27 28 29 30 26 C 0.000000 27 C 1.395913 0.000000 28 C 2.410297 1.386694 0.000000 29 C 2.829287 2.430477 1.386428 0.000000 30 C 2.445871 2.787275 2.383020 1.391384 0.000000 31 C 1.396726 2.380961 2.724289 2.396735 1.385635 32 H 5.637889 5.628904 6.454132 7.218115 7.225871 33 H 3.163487 3.684486 4.098174 4.095119 3.621548 34 H 3.196217 3.611385 4.996515 5.879402 5.636229 35 H 2.765129 4.043011 5.001102 5.058362 4.105310 36 H 7.302277 8.314185 9.602127 10.032807 9.218641 37 H 8.341459 9.146623 10.517086 11.166965 10.526329 38 H 10.058437 10.634346 12.020083 12.853883 12.391596 39 H 8.150617 8.182901 9.465401 10.601491 10.584596 40 H 5.897892 6.124365 7.462791 8.473980 8.318149 41 H 2.147513 1.082749 2.148304 3.405869 3.869936 42 H 3.913251 3.406980 2.148865 1.084161 2.164792 43 H 3.413056 3.871190 3.380949 2.164690 1.084449 44 H 2.742034 3.992026 4.931988 4.989420 4.054758 45 H 3.462768 4.491318 5.717410 6.141318 5.436192 46 H 3.324209 3.654031 4.733718 5.438623 5.221853 47 H 4.007968 4.727077 5.638543 5.959005 5.404794 48 H 2.666596 3.192071 3.927421 4.234319 3.845848 31 32 33 34 35 31 C 0.000000 32 H 6.485396 0.000000 33 H 3.118323 4.162486 0.000000 34 H 4.435589 5.020309 4.971918 0.000000 35 H 2.833886 7.123857 4.783669 3.479603 0.000000 36 H 7.858869 8.741577 8.550300 5.223977 5.206987 37 H 9.148987 8.377283 9.278119 5.636900 6.817550 38 H 11.045477 9.127388 10.907948 7.026971 8.942918 39 H 9.445933 7.403912 9.506569 5.022855 8.084706 40 H 7.130007 6.477470 7.587102 2.757859 5.630234 41 H 3.369539 5.288155 4.241464 3.171434 4.523068 42 H 3.390739 8.001316 4.862273 6.933428 6.065333 43 H 2.136357 8.014969 4.125955 6.557512 4.577497 44 H 2.809101 5.155200 2.681891 3.643042 2.561299 45 H 4.107656 4.597830 3.789207 2.556644 3.021282 46 H 4.247935 7.419787 6.259518 2.651541 3.062896 47 H 4.427784 8.597270 6.840060 3.881742 2.513445 48 H 3.064370 7.889166 5.745109 3.746581 2.475753 36 37 38 39 40 36 H 0.000000 37 H 2.313118 0.000000 38 H 4.712938 2.457216 0.000000 39 H 6.301963 4.959649 4.305808 0.000000 40 H 4.762911 4.300660 4.958826 2.472943 0.000000 41 H 8.210969 8.808206 10.092241 7.334543 5.434234 42 H 11.095592 12.250078 13.925396 11.576576 9.492147 43 H 9.731244 11.174735 13.144130 11.548985 9.239242 44 H 6.034190 7.108761 9.063912 8.309337 6.115610 45 H 4.830381 5.526500 7.345499 6.681501 4.607675 46 H 5.809043 6.878222 8.454676 6.377017 4.040950 47 H 5.372853 6.965684 8.864670 7.542848 5.155466 48 H 6.703358 8.112660 9.924843 8.087557 5.702543 41 42 43 44 45 41 H 0.000000 42 H 4.291278 0.000000 43 H 4.953929 2.522945 0.000000 44 H 4.477138 5.989652 4.533671 0.000000 45 H 4.567104 7.200588 6.087183 1.772248 0.000000 46 H 3.494896 6.393132 6.056578 4.767238 4.408162 47 H 4.896584 6.872471 5.984053 4.909612 4.823280 48 H 3.556697 5.130764 4.542161 4.415728 4.737580 46 47 48 46 H 0.000000 47 H 1.775404 0.000000 48 H 1.774650 1.771092 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2295942 0.0722134 0.0655255 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2349179827 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-53453.chk" B after Tr= -0.000428 -0.000048 0.000124 Rot= 1.000000 0.000004 -0.000006 0.000010 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40649283. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 1103. Iteration 1 A*A^-1 deviation from orthogonality is 2.10D-15 for 1614 1397. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 1103. Iteration 1 A^-1*A deviation from orthogonality is 1.67D-15 for 3089 1611. Error on total polarization charges = 0.00935 SCF Done: E(RAPF) = -1794.20712088 A.U. after 6 cycles NFock= 6 Conv=0.53D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000008836 0.000001137 -0.000001010 2 9 -0.000002637 0.000001347 0.000001638 3 9 -0.000006067 0.000002304 0.000004002 4 8 -0.000003345 0.000002784 0.000004566 5 7 0.000003851 -0.000015953 0.000006814 6 7 -0.000007940 0.000006243 0.000000518 7 7 -0.000005114 0.000000301 0.000007610 8 7 0.000011774 -0.000003522 0.000005352 9 7 0.000000804 -0.000002764 0.000000193 10 6 0.000009117 -0.000000413 -0.000006912 11 6 0.000004187 0.000007941 -0.000004991 12 6 0.000000585 0.000013669 0.000000448 13 6 0.000003171 -0.000016149 0.000008047 14 6 0.000005143 0.000004454 -0.000000466 15 6 -0.000006735 -0.000000685 -0.000001740 16 6 -0.000025604 0.000003650 -0.000001460 17 6 0.000000411 -0.000002152 0.000002370 18 6 -0.000000771 0.000001170 -0.000004120 19 6 -0.000004572 0.000001657 -0.000003695 20 6 -0.000000400 0.000000317 -0.000004329 21 6 0.000000559 -0.000003182 0.000007610 22 6 -0.000008623 0.000003361 0.000000691 23 6 0.000007173 -0.000004959 -0.000001840 24 6 -0.000000882 -0.000000912 -0.000001436 25 6 0.000003004 -0.000000220 -0.000002092 26 6 0.000000714 0.000002886 -0.000005165 27 6 -0.000001953 -0.000000602 0.000002441 28 6 0.000008827 0.000000076 -0.000010250 29 6 -0.000001406 0.000000318 0.000003109 30 6 -0.000001466 0.000001289 0.000004216 31 6 0.000002406 -0.000000399 -0.000006881 32 1 0.000000168 -0.000001483 0.000001142 33 1 0.000002552 -0.000001035 0.000000790 34 1 0.000001116 0.000003491 -0.000004866 35 1 0.000000902 0.000001347 0.000000341 36 1 -0.000002645 0.000000619 -0.000001659 37 1 0.000000696 -0.000001493 0.000000246 38 1 -0.000000915 -0.000001205 0.000000200 39 1 0.000000716 -0.000001108 -0.000002014 40 1 0.000001371 -0.000001777 0.000000870 41 1 -0.000001009 0.000000551 0.000002244 42 1 0.000000751 0.000001270 -0.000000061 43 1 0.000000372 0.000001303 0.000000348 44 1 -0.000000578 -0.000002207 0.000003709 45 1 -0.000000419 -0.000002413 -0.000002332 46 1 0.000001667 0.000000537 0.000000599 47 1 0.000002148 0.000001351 -0.000000897 48 1 0.000000058 -0.000000741 -0.000001899 ------------------------------------------------------------------- Cartesian Forces: Max 0.000025604 RMS 0.000004708 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000012252 RMS 0.000002218 Search for a local minimum. Step number 18 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update 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= -7.01D-09 DEPred=-8.33D-09 R= 8.41D-01 Trust test= 8.41D-01 RLast= 1.52D-03 DXMaxT set to 7.08D-02 ITU= 0 0 0 0 0 1 0 0 1 1 -1 1 -1 1 -1 -1 1 0 Eigenvalues --- 0.00182 0.00293 0.00312 0.00424 0.00740 Eigenvalues --- 0.00908 0.00944 0.01312 0.01608 0.01641 Eigenvalues --- 0.01792 0.01869 0.02042 0.02067 0.02073 Eigenvalues --- 0.02128 0.02137 0.02167 0.02172 0.02175 Eigenvalues --- 0.02183 0.02201 0.02206 0.02209 0.02228 Eigenvalues --- 0.02236 0.02253 0.02260 0.02274 0.02304 Eigenvalues --- 0.02428 0.02474 0.02515 0.03097 0.04501 Eigenvalues --- 0.04703 0.04829 0.05119 0.05431 0.05554 Eigenvalues --- 0.05638 0.05796 0.05924 0.06537 0.06733 Eigenvalues --- 0.06985 0.08418 0.08478 0.09700 0.12746 Eigenvalues --- 0.15487 0.15641 0.15761 0.15918 0.15996 Eigenvalues --- 0.16000 0.16001 0.16003 0.16003 0.16005 Eigenvalues --- 0.16023 0.16046 0.16283 0.16784 0.18212 Eigenvalues --- 0.19062 0.19557 0.20661 0.22020 0.22325 Eigenvalues --- 0.22581 0.22902 0.23122 0.23514 0.23819 Eigenvalues --- 0.23992 0.24482 0.24625 0.24955 0.24982 Eigenvalues --- 0.25048 0.25196 0.25392 0.25823 0.26538 Eigenvalues --- 0.27390 0.27799 0.29233 0.29812 0.30835 Eigenvalues --- 0.31533 0.33193 0.34048 0.34468 0.34537 Eigenvalues --- 0.34546 0.34653 0.34799 0.34884 0.35323 Eigenvalues --- 0.35414 0.35448 0.35478 0.35487 0.35528 Eigenvalues --- 0.35673 0.35880 0.35962 0.36021 0.36365 Eigenvalues --- 0.39401 0.39700 0.41065 0.41628 0.42351 Eigenvalues --- 0.43003 0.43496 0.45369 0.46405 0.46602 Eigenvalues --- 0.46755 0.46825 0.47043 0.47519 0.47630 Eigenvalues --- 0.47813 0.48005 0.50881 0.51135 0.52120 Eigenvalues --- 0.53562 0.54131 0.55261 0.56667 0.60243 Eigenvalues --- 0.65810 0.67118 1.26068 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 18 17 16 15 14 13 12 11 10 9 RFO step: Lambda=-3.60401106D-09. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.25325 -0.25325 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00026513 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 3.28404 -0.00001 0.00000 -0.00003 -0.00002 3.28402 R2 3.24079 0.00000 -0.00000 -0.00000 -0.00001 3.24078 R3 2.56039 0.00000 -0.00000 0.00000 0.00000 2.56039 R4 2.54005 -0.00001 0.00000 -0.00001 -0.00001 2.54004 R5 2.65205 -0.00001 0.00001 -0.00001 -0.00000 2.65204 R6 1.84702 -0.00001 0.00001 0.00000 0.00001 1.84703 R7 2.55189 -0.00000 0.00000 -0.00001 -0.00000 2.55189 R8 2.54374 0.00001 -0.00000 0.00001 0.00001 2.54374 R9 2.73198 0.00000 -0.00000 -0.00000 -0.00000 2.73198 R10 2.49769 0.00000 -0.00000 0.00000 0.00000 2.49770 R11 2.56660 -0.00000 0.00000 -0.00000 -0.00000 2.56660 R12 2.49786 -0.00000 0.00000 -0.00000 -0.00000 2.49786 R13 2.46558 0.00001 -0.00001 0.00002 0.00001 2.46559 R14 2.60520 -0.00000 0.00000 -0.00000 0.00000 2.60520 R15 2.19787 0.00000 -0.00000 0.00000 -0.00000 2.19787 R16 2.04441 -0.00000 -0.00000 0.00000 0.00000 2.04441 R17 2.04293 -0.00000 0.00000 -0.00000 -0.00000 2.04293 R18 2.93703 0.00001 -0.00001 0.00001 0.00001 2.93704 R19 2.06210 -0.00000 0.00000 -0.00000 -0.00000 2.06210 R20 2.06233 -0.00000 0.00000 -0.00000 -0.00000 2.06233 R21 2.95975 -0.00000 0.00000 -0.00000 0.00000 2.95975 R22 2.88179 0.00001 -0.00001 0.00002 0.00001 2.88180 R23 2.89965 0.00000 -0.00001 0.00001 0.00000 2.89966 R24 2.84264 0.00000 -0.00000 0.00000 0.00000 2.84265 R25 2.06638 -0.00000 0.00000 -0.00000 0.00000 2.06638 R26 2.06434 0.00000 -0.00000 0.00000 0.00000 2.06434 R27 2.06555 -0.00000 0.00000 -0.00000 -0.00000 2.06555 R28 2.06492 0.00000 -0.00000 0.00000 0.00000 2.06492 R29 2.59245 0.00000 0.00000 0.00000 0.00000 2.59246 R30 2.04197 -0.00000 0.00000 -0.00000 -0.00000 2.04197 R31 2.77702 0.00000 -0.00000 0.00001 0.00000 2.77702 R32 2.70088 -0.00000 0.00000 -0.00001 -0.00000 2.70087 R33 2.65140 0.00001 -0.00000 0.00001 0.00001 2.65141 R34 2.65026 0.00000 -0.00000 0.00000 0.00000 2.65026 R35 2.61767 -0.00000 -0.00000 -0.00001 -0.00001 2.61766 R36 2.05050 -0.00000 -0.00000 -0.00000 -0.00000 2.05050 R37 2.65078 0.00001 -0.00000 0.00001 0.00001 2.65078 R38 2.04971 0.00000 0.00000 0.00000 0.00000 2.04971 R39 2.64892 0.00000 -0.00000 -0.00000 -0.00000 2.64892 R40 2.61958 -0.00000 -0.00000 0.00000 -0.00000 2.61958 R41 2.04993 0.00000 -0.00000 0.00000 0.00000 2.04993 R42 2.04883 -0.00000 -0.00000 -0.00000 -0.00000 2.04883 R43 2.63789 -0.00000 0.00000 -0.00000 -0.00000 2.63789 R44 2.63943 0.00000 0.00000 0.00000 0.00000 2.63943 R45 2.62047 0.00000 -0.00000 0.00001 0.00001 2.62048 R46 2.04610 0.00000 -0.00000 0.00000 0.00000 2.04610 R47 2.61997 0.00000 -0.00000 -0.00000 -0.00000 2.61997 R48 2.62933 0.00000 0.00000 0.00000 0.00000 2.62934 R49 2.04877 0.00000 -0.00000 0.00000 0.00000 2.04877 R50 2.61847 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Maximum Force 0.000012 0.000002 NO RMS Force 0.000002 0.000001 NO Maximum Displacement 0.001467 0.000006 NO RMS Displacement 0.000265 0.000004 NO Predicted change in Energy=-3.546142D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965030 7.977719 6.696121 2 9 0 -2.000549 10.814007 2.790471 3 9 0 2.384670 9.356020 -0.047380 4 8 0 1.084284 8.430044 4.473305 5 7 0 1.112177 11.209711 5.093660 6 7 0 2.117156 10.937155 5.953493 7 7 0 2.694488 12.634710 4.573058 8 7 0 -0.488050 7.380390 6.491672 9 7 0 3.764750 4.202578 11.976142 10 6 0 3.038867 11.816402 5.600890 11 6 0 1.474268 12.219321 4.280312 12 6 0 -0.110592 10.438624 5.111408 13 6 0 -0.053998 9.196389 4.179087 14 6 0 -1.351653 8.342053 4.377293 15 6 0 -1.365873 7.116337 3.454309 16 6 0 -1.473547 7.894104 5.808129 17 6 0 -2.183226 7.277867 8.052601 18 6 0 -0.863224 7.031604 7.771581 19 6 0 2.980874 4.684973 11.265123 20 6 0 0.124504 6.436282 8.682360 21 6 0 -0.109732 6.366834 10.063992 22 6 0 0.820577 5.791392 10.913813 23 6 0 2.016706 5.277065 10.391890 24 6 0 2.266306 5.348366 9.014389 25 6 0 1.326324 5.923191 8.173188 26 6 0 0.067793 9.647534 2.727464 27 6 0 1.184499 9.290035 1.970013 28 6 0 1.297066 9.716549 0.655349 29 6 0 0.330620 10.498960 0.042164 30 6 0 -0.788075 10.862913 0.785141 31 6 0 -0.898379 10.436336 2.098853 32 1 0 3.991890 11.872238 6.109853 33 1 0 0.826130 12.616860 3.511811 34 1 0 0.907644 7.989399 5.327676 35 1 0 -2.211422 8.975156 4.141333 36 1 0 -2.733405 7.069938 8.959069 37 1 0 -1.019627 6.781433 10.485405 38 1 0 0.631780 5.745019 11.980910 39 1 0 3.191556 4.951106 8.610855 40 1 0 1.515041 5.971912 7.106658 41 1 0 1.959355 8.679548 2.416388 42 1 0 0.452619 10.813550 -0.988154 43 1 0 -1.576538 11.472967 0.358303 44 1 0 -0.940343 11.089336 4.830631 45 1 0 -0.256531 10.114494 6.143230 46 1 0 -0.483891 6.497337 3.634011 47 1 0 -2.259221 6.513389 3.636313 48 1 0 -1.368398 7.423864 2.405772 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.922282 0.000000 3 F 8.717443 5.423032 0.000000 4 O 4.641384 4.246341 4.794270 0.000000 5 N 5.444012 3.892342 5.611212 2.848186 0.000000 6 N 5.927763 5.193783 6.211443 3.089238 1.350401 7 N 7.630537 5.341905 5.673997 4.503546 2.192113 8 N 2.556175 5.270320 7.410455 2.765468 4.379368 9 N 9.349879 12.701426 13.153998 9.019364 10.173721 10 C 7.209840 5.856532 6.195515 4.069308 2.082665 11 C 6.598082 4.033471 5.268419 3.814179 1.346090 12 C 4.088420 3.016554 5.831934 2.422664 1.445702 13 C 4.036672 2.886868 4.882172 1.403401 2.499975 14 C 2.848278 3.008260 5.879283 2.439415 3.847999 15 C 3.715996 3.810021 5.598623 2.960987 5.058054 16 C 1.737827 4.232000 7.163101 2.934533 4.264936 17 C 1.714948 6.342529 9.528594 4.981515 5.922366 18 C 2.543489 6.357008 8.779970 4.077627 5.341353 19 C 8.189733 11.584445 12.253442 7.984447 9.173395 20 C 3.983264 7.641642 9.478480 4.755250 6.053089 21 C 4.700025 8.732505 10.834995 6.077688 7.046326 22 C 6.074518 9.958619 11.631883 6.965067 7.957222 23 C 6.765348 10.226321 11.213903 6.770549 8.005354 24 C 6.297201 9.317534 9.909134 5.613854 7.145592 25 C 4.981820 7.997613 8.971184 4.475715 6.121817 26 C 5.266549 2.375431 3.626659 2.358706 3.021592 27 C 6.424707 3.624938 2.348327 2.648792 3.667090 28 C 7.594730 4.078901 1.344132 4.034497 4.686397 29 C 7.841754 3.617568 2.352329 4.948073 5.160776 30 C 6.928431 2.343893 3.609727 4.798660 4.721712 31 C 5.608094 1.354899 4.068391 3.687029 3.689081 32 H 7.994355 6.931629 6.842954 4.793867 3.124794 33 H 6.784862 3.429391 5.072472 4.303551 2.136385 34 H 4.107357 4.782616 5.739380 0.977404 3.235275 35 H 2.844248 2.291434 6.230123 3.356938 4.116610 36 H 2.449214 7.253050 10.608345 6.045388 6.845992 37 H 4.424292 8.742761 11.364739 6.579491 7.295556 38 H 6.771335 10.820719 12.680367 7.986129 8.804990 39 H 7.122509 9.757481 9.747788 5.801976 7.474263 40 H 4.925732 7.377990 7.961702 3.628018 5.625744 41 H 6.561878 4.514056 2.590108 2.249202 3.779844 42 H 8.875266 4.505113 2.596589 5.992298 6.130287 43 H 7.369709 2.555280 4.509680 5.768240 5.451798 44 H 4.154704 2.315620 6.152649 3.361344 2.072803 45 H 3.493917 3.843425 6.773099 2.724666 2.043149 46 H 4.210000 4.652468 5.472966 2.626583 5.185024 47 H 3.464803 4.390635 6.573877 3.943747 5.962015 48 H 4.611191 3.469968 4.882284 3.361954 5.264088 6 7 8 9 10 6 N 0.000000 7 N 2.262876 0.000000 8 N 4.441544 6.435644 0.000000 9 N 9.183757 11.271733 7.633099 0.000000 10 C 1.321724 1.358185 5.736797 9.956960 0.000000 11 C 2.203813 1.321811 5.670632 11.346377 2.086682 12 C 2.433209 3.602928 3.376448 10.051424 3.472313 13 C 3.300409 4.419439 2.972256 10.015740 4.295557 14 C 4.609945 5.902243 2.478146 10.052628 5.731052 15 C 5.742479 6.941943 3.172676 10.365082 6.789709 16 C 4.708974 6.432049 1.304737 8.894465 5.982412 17 C 6.024113 8.037107 2.306650 7.760799 7.340262 18 C 5.238458 7.367677 1.378613 6.862934 6.544655 19 C 8.249194 10.395387 6.487259 1.163063 9.107369 20 C 5.628075 7.868399 2.462859 5.393498 6.850887 21 C 6.537818 8.792058 3.732544 4.832383 7.715617 22 C 7.263936 9.515657 4.877781 3.510132 8.333589 23 C 7.193474 9.404953 5.090135 2.592303 8.170766 24 C 6.373844 8.543979 4.252023 3.511431 7.354203 25 C 5.540063 7.738043 2.871041 4.834138 6.654281 26 C 4.033643 4.385084 4.429240 11.351347 4.667746 27 C 4.410325 4.499195 5.185515 11.517922 4.796298 28 C 5.498433 5.081033 6.535056 12.831746 5.648153 29 C 6.190924 5.538799 7.210538 13.923272 6.322158 30 C 5.929397 5.442042 6.691971 13.795897 6.224634 31 C 4.919607 4.885001 5.366939 12.576381 5.447087 32 H 2.100822 2.150897 6.355498 9.658603 1.081856 33 H 3.232642 2.148796 6.166625 12.291482 3.146616 34 H 3.247127 5.034002 1.916701 8.167323 4.388930 35 H 5.086252 6.135689 3.322256 10.948807 6.145610 36 H 6.893243 8.925570 3.350529 7.716897 8.193010 37 H 6.902728 9.111057 4.073233 5.635872 8.104367 38 H 8.092859 10.324674 5.836111 3.492084 9.130192 39 H 6.636919 8.694174 4.892019 3.494854 7.497699 40 H 5.132833 7.225172 2.524755 5.648328 6.224745 41 H 4.199143 4.564532 4.928037 10.709417 4.598505 42 H 7.139498 6.266552 8.283674 14.924749 7.149118 43 H 6.725818 6.111911 7.453336 14.709252 6.993185 44 H 3.260718 3.958095 4.088999 10.982881 4.117771 45 H 2.519358 4.186340 2.765924 9.227367 3.748369 46 H 5.644238 6.975045 2.990991 9.638880 6.676143 47 H 6.640159 7.930151 3.470132 10.544232 7.749274 48 H 6.089222 6.953925 4.179890 11.327748 6.994795 11 12 13 14 15 11 C 0.000000 12 C 2.524556 0.000000 13 C 3.388800 1.554212 0.000000 14 C 4.798796 2.544556 1.566232 0.000000 15 C 5.898231 3.919094 2.563773 1.534432 0.000000 16 C 5.452645 2.969453 2.522864 1.504263 2.481327 17 C 7.212864 4.789240 4.818553 3.915597 4.673162 18 C 6.675720 4.387569 4.271669 3.671108 4.347260 19 C 10.383826 8.973844 8.931698 8.921167 9.263614 20 C 7.392120 5.368959 5.284839 4.934025 5.478705 21 C 8.379237 6.411518 6.530053 6.146739 6.769605 22 C 9.260071 7.492112 7.597066 7.345103 7.885444 23 C 9.265017 7.684438 7.632027 7.544228 7.934405 24 C 8.381458 6.840587 6.600851 6.599579 6.872622 25 C 7.403893 5.641663 5.345274 5.237487 5.562314 26 C 3.317168 2.518101 1.524983 2.537921 2.998443 27 C 3.741946 3.586764 2.534295 3.622945 3.665037 28 C 4.408586 4.728568 3.809550 4.770516 4.656880 29 C 4.714814 5.088766 4.354165 5.125976 5.095386 30 C 4.378843 4.399499 3.851628 4.424467 4.636285 31 C 3.683376 3.113856 2.564726 3.127741 3.616380 32 H 3.131471 4.458980 5.220846 6.634562 7.640427 33 H 1.081071 2.860222 3.594372 4.875015 5.921481 34 H 4.394346 2.661256 1.923756 2.476290 3.072559 35 H 4.912050 2.737932 2.169067 1.093481 2.154568 36 H 8.130894 5.747320 5.877861 4.951786 5.672273 37 H 8.619357 6.563630 6.821591 6.313066 7.047578 38 H 10.095820 8.352910 8.558662 8.276085 8.864200 39 H 8.633055 7.298162 6.942378 7.075473 7.214454 40 H 6.857114 5.155117 4.629234 4.613560 4.790514 41 H 4.029828 3.826508 2.725403 3.862878 3.818122 42 H 5.547674 6.136972 5.438037 6.176707 6.059024 43 H 5.024601 5.080439 4.700992 5.099556 5.348818 44 H 2.722144 1.091214 2.189377 2.814650 4.226116 45 H 3.300974 1.091337 2.177567 2.731185 4.177305 46 H 6.082203 4.225612 2.786897 2.169898 1.092404 47 H 6.849185 4.711686 3.515124 2.171807 1.093042 48 H 5.881416 4.241617 2.830925 2.174913 1.092708 16 17 18 19 20 16 C 0.000000 17 C 2.433320 0.000000 18 C 2.229696 1.371869 0.000000 19 C 7.740747 6.611454 5.699877 0.000000 20 C 3.597251 2.535840 1.469535 4.230437 0.000000 21 C 4.722808 3.029035 2.502961 3.717958 1.403067 22 C 5.979332 4.406696 3.774510 2.452441 2.424826 23 C 6.327845 5.207198 4.270646 1.429240 2.801197 24 C 5.545032 4.944325 3.764548 2.452856 2.425102 25 C 4.161403 3.763858 2.486762 3.718976 1.402458 26 C 3.865326 6.248160 5.757864 10.295857 6.765807 27 C 4.872881 7.237974 6.553768 10.527707 7.370420 28 C 6.127704 8.531058 7.906741 11.862515 8.750312 29 C 6.579258 8.992328 8.555215 12.914375 9.549912 30 C 5.874871 8.222833 7.968370 12.735852 9.099117 31 C 4.533485 6.861041 6.616138 11.495533 7.771054 32 H 6.766653 7.938172 7.054446 8.902569 7.150111 33 H 5.732889 7.627572 7.224586 11.299186 8.088659 34 H 2.431046 4.181504 3.166389 7.104279 3.778807 35 H 2.119279 4.263755 4.332867 9.803775 5.702926 36 H 3.492122 1.080562 2.215666 6.607490 2.940363 37 H 4.829181 2.742069 2.729814 4.583352 2.163132 38 H 6.866891 5.070058 4.648525 2.674751 3.408168 39 H 6.187059 5.883345 4.634014 2.675883 3.408469 40 H 3.783207 4.034539 2.687231 4.593224 2.152223 41 H 4.889340 7.133905 6.273816 9.762184 6.903718 42 H 7.643477 10.059025 9.631590 13.931774 10.620121 43 H 6.520695 8.784598 8.671287 13.631052 9.876824 44 H 3.383684 5.143263 5.012018 9.889110 6.133566 45 H 2.554124 3.924832 3.538900 8.135986 4.485712 46 H 2.767158 4.798010 4.189131 8.574562 5.085243 47 H 2.690807 4.482611 4.395202 9.434004 5.581280 48 H 3.436308 5.707183 5.403793 10.242353 6.526839 21 22 23 24 25 21 C 0.000000 22 C 1.385208 0.000000 23 C 2.411815 1.402734 0.000000 24 C 2.790072 2.427801 1.401747 0.000000 25 C 2.415412 2.790014 2.411793 1.386221 0.000000 26 C 8.038604 9.080353 9.035634 7.927277 6.716438 27 C 8.702450 9.610645 9.366136 8.144341 7.059400 28 C 10.085744 10.994089 10.725071 9.481245 8.420708 29 C 10.849212 11.857234 11.714431 10.525032 9.383103 30 C 10.333051 11.441070 11.461157 10.366291 9.135358 31 C 8.979212 10.111075 10.192657 9.150263 7.887669 32 H 7.922625 8.373287 8.107619 7.346759 6.837672 33 H 9.103282 10.068598 10.130427 9.229489 8.172138 34 H 5.108861 6.003644 5.850900 4.734223 3.541390 35 H 6.804288 8.074395 8.403714 7.546545 6.171385 36 H 2.932383 4.252821 5.275502 5.288098 4.291157 37 H 1.085077 2.133088 3.389866 3.874910 3.403882 38 H 2.147340 1.084662 2.159164 3.410170 3.874647 39 H 3.874841 3.410460 2.158380 1.084777 2.148393 40 H 3.397303 3.874183 3.395177 2.143046 1.084192 41 H 8.253219 9.046795 8.671148 7.397608 6.413968 42 H 11.926418 12.923400 12.751644 11.541601 10.421572 43 H 11.064561 12.224779 12.327752 11.278564 10.014941 44 H 7.097888 8.256764 8.570545 7.793919 6.557402 45 H 5.425761 6.527467 6.827843 6.109356 4.918656 46 H 6.442179 7.429367 7.308281 6.150787 4.920431 47 H 6.779147 7.935265 8.090109 7.124702 5.812718 48 H 7.832617 8.935510 8.935645 7.822569 6.540384 26 27 28 29 30 26 C 0.000000 27 C 1.395912 0.000000 28 C 2.410298 1.386697 0.000000 29 C 2.829282 2.430475 1.386427 0.000000 30 C 2.445869 2.787277 2.383025 1.391386 0.000000 31 C 1.396728 2.380963 2.724294 2.396733 1.385631 32 H 5.638120 5.629164 6.454509 7.218562 7.226297 33 H 3.163412 3.684201 4.097922 4.095056 3.621701 34 H 3.196226 3.611399 4.996533 5.879412 5.636237 35 H 2.765129 4.043026 5.001124 5.058373 4.105310 36 H 7.302302 8.314187 9.602136 10.032828 9.218681 37 H 8.341622 9.146756 10.517223 11.167114 10.526501 38 H 10.058527 10.634411 12.020150 12.853960 12.391694 39 H 8.150375 8.182626 9.465127 10.601231 10.584362 40 H 5.897632 6.124077 7.462521 8.473729 8.317921 41 H 2.147503 1.082749 2.148315 3.405873 3.869938 42 H 3.913247 3.406978 2.148861 1.084162 2.164793 43 H 3.413056 3.871192 3.380952 2.164690 1.084449 44 H 2.741979 3.991939 4.931889 4.989319 4.054682 45 H 3.462759 4.491329 5.717418 6.141300 5.436156 46 H 3.324142 3.653981 4.733663 5.438546 5.221766 47 H 4.007975 4.727105 5.638578 5.959023 5.404795 48 H 2.666615 3.192141 3.927478 4.234326 3.845812 31 32 33 34 35 31 C 0.000000 32 H 6.485728 0.000000 33 H 3.118505 4.162490 0.000000 34 H 4.435597 5.020041 4.971660 0.000000 35 H 2.833876 7.123850 4.783830 3.479612 0.000000 36 H 7.858914 8.741265 8.550512 5.223951 5.207006 37 H 9.149168 8.377174 9.278472 5.636996 6.817628 38 H 11.045582 9.127018 10.908052 7.027010 8.942961 39 H 9.445713 7.402541 9.505750 5.022623 8.084663 40 H 7.129782 6.476284 7.586360 2.757528 5.630201 41 H 3.369536 5.288303 4.241059 3.171435 4.523075 42 H 3.390737 8.001810 4.862214 6.933440 6.065347 43 H 2.136356 8.015431 4.126247 6.557520 4.577494 44 H 2.809054 5.155218 2.681985 3.643037 2.561354 45 H 4.107620 4.597810 3.789242 2.556650 3.021140 46 H 4.247849 7.419701 6.259365 2.651626 3.062895 47 H 4.427774 8.597212 6.840121 3.881797 2.513489 48 H 3.064327 7.889292 5.745127 3.746695 2.475756 36 37 38 39 40 36 H 0.000000 37 H 2.313000 0.000000 38 H 4.712897 2.457200 0.000000 39 H 6.302052 4.959647 4.305813 0.000000 40 H 4.763021 4.300674 4.958826 2.472924 0.000000 41 H 8.210939 8.808304 10.092274 7.334236 5.433907 42 H 11.095613 12.250226 13.925470 11.576312 9.491901 43 H 9.731299 11.174920 13.144240 11.548766 9.239035 44 H 6.034454 7.109204 9.064203 8.309065 6.115328 45 H 4.830443 5.526852 7.345741 6.681246 4.607347 46 H 5.808995 6.878177 8.454668 6.377202 4.041173 47 H 5.372740 6.965523 8.864569 7.543060 5.155729 48 H 6.703299 8.112634 9.924843 8.087692 5.702694 41 42 43 44 45 41 H 0.000000 42 H 4.291285 0.000000 43 H 4.953932 2.522945 0.000000 44 H 4.477042 5.989546 4.533612 0.000000 45 H 4.567119 7.200570 6.087138 1.772239 0.000000 46 H 3.494868 6.393056 6.056487 4.767253 4.408139 47 H 4.896616 6.872492 5.984047 4.909697 4.823210 48 H 3.556796 5.130770 4.542101 4.415751 4.737544 46 47 48 46 H 0.000000 47 H 1.775404 0.000000 48 H 1.774649 1.771090 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2295896 0.0722162 0.0655260 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2392797618 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-53453.chk" B after Tr= -0.000090 -0.000061 0.000093 Rot= 1.000000 0.000003 -0.000003 0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40649283. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 3566. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 2394 722. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 3566. Iteration 1 A^-1*A deviation from orthogonality is 2.75D-15 for 1330 708. Error on total polarization charges = 0.00935 SCF Done: E(RAPF) = -1794.20712089 A.U. after 5 cycles NFock= 5 Conv=0.80D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000005079 -0.000000332 -0.000001579 2 9 -0.000001809 0.000001907 0.000001316 3 9 -0.000003552 0.000001681 0.000002761 4 8 -0.000005225 0.000000708 0.000007175 5 7 0.000004056 -0.000006104 0.000006242 6 7 -0.000002694 -0.000005071 -0.000003968 7 7 -0.000001408 -0.000002813 0.000000612 8 7 0.000007328 -0.000004139 0.000004337 9 7 0.000000599 -0.000003443 0.000000469 10 6 -0.000001413 0.000005943 0.000000715 11 6 0.000003916 0.000005819 -0.000003474 12 6 -0.000000810 0.000009406 0.000003642 13 6 0.000002599 -0.000011166 0.000003769 14 6 0.000004051 0.000005807 0.000000770 15 6 -0.000003284 -0.000000091 -0.000001557 16 6 -0.000013337 0.000001481 -0.000000532 17 6 0.000000477 -0.000002187 0.000004315 18 6 -0.000001419 0.000002432 -0.000005977 19 6 -0.000003170 0.000002273 -0.000003530 20 6 -0.000000713 -0.000000283 -0.000002043 21 6 0.000000632 -0.000002143 0.000004672 22 6 -0.000005709 0.000001510 0.000000464 23 6 0.000004255 -0.000003995 -0.000001664 24 6 -0.000000021 -0.000001329 -0.000000501 25 6 0.000000848 -0.000000380 -0.000001552 26 6 0.000000670 0.000002675 -0.000002729 27 6 -0.000001510 0.000000173 0.000001145 28 6 0.000005836 -0.000000435 -0.000006351 29 6 -0.000001421 0.000001211 0.000002398 30 6 -0.000000689 0.000001195 0.000001809 31 6 0.000003046 -0.000001302 -0.000003248 32 1 -0.000000216 -0.000001486 0.000000894 33 1 0.000001527 -0.000000613 0.000000514 34 1 0.000001648 0.000003717 -0.000008442 35 1 0.000000868 0.000000278 0.000000023 36 1 -0.000001742 0.000000785 -0.000000832 37 1 0.000000249 -0.000000948 -0.000000248 38 1 -0.000000599 -0.000001129 -0.000000317 39 1 -0.000000043 -0.000000994 -0.000001565 40 1 0.000000437 -0.000000842 0.000000017 41 1 -0.000000346 0.000000391 0.000000915 42 1 0.000000439 0.000001295 0.000000005 43 1 0.000000439 0.000001223 0.000000473 44 1 0.000000570 -0.000000770 0.000002575 45 1 0.000000114 -0.000001359 -0.000000978 46 1 0.000000688 0.000000225 0.000000330 47 1 0.000000843 0.000001231 -0.000000256 48 1 -0.000000083 -0.000000009 -0.000001014 ------------------------------------------------------------------- Cartesian Forces: Max 0.000013337 RMS 0.000003165 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000009297 RMS 0.000001493 Search for a local minimum. Step number 19 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second 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= -4.21D-09 DEPred=-3.55D-09 R= 1.19D+00 Trust test= 1.19D+00 RLast= 8.34D-04 DXMaxT set to 7.08D-02 ITU= 0 0 0 0 0 0 1 0 0 1 1 -1 1 -1 1 -1 -1 1 0 Eigenvalues --- 0.00211 0.00257 0.00312 0.00401 0.00725 Eigenvalues --- 0.00907 0.00951 0.01315 0.01548 0.01619 Eigenvalues --- 0.01792 0.01867 0.02045 0.02066 0.02078 Eigenvalues --- 0.02128 0.02138 0.02168 0.02173 0.02175 Eigenvalues --- 0.02183 0.02201 0.02206 0.02209 0.02228 Eigenvalues --- 0.02235 0.02255 0.02258 0.02278 0.02416 Eigenvalues --- 0.02448 0.02480 0.03059 0.03111 0.04512 Eigenvalues --- 0.04644 0.04812 0.05116 0.05466 0.05541 Eigenvalues --- 0.05618 0.05835 0.05942 0.06544 0.06964 Eigenvalues --- 0.07234 0.08430 0.08521 0.09647 0.12731 Eigenvalues --- 0.15100 0.15505 0.15725 0.15934 0.15997 Eigenvalues --- 0.16000 0.16001 0.16003 0.16004 0.16015 Eigenvalues --- 0.16026 0.16063 0.16156 0.16841 0.18334 Eigenvalues --- 0.19084 0.19677 0.20457 0.21994 0.22206 Eigenvalues --- 0.22755 0.22928 0.23015 0.23472 0.23788 Eigenvalues --- 0.24024 0.24593 0.24909 0.24976 0.25038 Eigenvalues --- 0.25078 0.25140 0.25615 0.25806 0.26645 Eigenvalues --- 0.27430 0.27660 0.29236 0.29532 0.30790 Eigenvalues --- 0.31358 0.33247 0.34059 0.34469 0.34534 Eigenvalues --- 0.34564 0.34658 0.34732 0.34803 0.35327 Eigenvalues --- 0.35415 0.35447 0.35466 0.35486 0.35498 Eigenvalues --- 0.35667 0.35859 0.35953 0.36091 0.36372 Eigenvalues --- 0.39522 0.39943 0.41082 0.41653 0.42342 Eigenvalues --- 0.42968 0.43534 0.45374 0.46276 0.46609 Eigenvalues --- 0.46723 0.46784 0.46970 0.47488 0.47590 Eigenvalues --- 0.47822 0.48017 0.50181 0.51211 0.52140 Eigenvalues --- 0.53329 0.54101 0.56093 0.56826 0.59854 Eigenvalues --- 0.65242 0.66933 1.26364 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 19 18 17 16 15 14 13 12 11 10 RFO step: Lambda=-1.62832642D-09. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.55891 -0.55891 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00015827 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28402 -0.00000 -0.00001 -0.00001 -0.00002 3.28399 R2 3.24078 0.00000 -0.00000 -0.00000 -0.00000 3.24078 R3 2.56039 0.00000 0.00000 0.00000 0.00000 2.56039 R4 2.54004 -0.00000 -0.00000 -0.00001 -0.00001 2.54003 R5 2.65204 -0.00001 -0.00000 -0.00001 -0.00001 2.65203 R6 1.84703 -0.00001 0.00001 -0.00001 -0.00001 1.84702 R7 2.55189 -0.00001 -0.00000 -0.00001 -0.00001 2.55188 R8 2.54374 0.00001 0.00000 0.00001 0.00001 2.54375 R9 2.73198 -0.00000 -0.00000 -0.00001 -0.00001 2.73197 R10 2.49770 0.00000 0.00000 0.00000 0.00000 2.49770 R11 2.56660 -0.00000 -0.00000 -0.00000 -0.00000 2.56659 R12 2.49786 -0.00000 -0.00000 -0.00000 -0.00000 2.49786 R13 2.46559 0.00001 0.00001 0.00001 0.00001 2.46561 R14 2.60520 -0.00000 0.00000 -0.00000 -0.00000 2.60520 R15 2.19787 0.00000 -0.00000 0.00000 0.00000 2.19787 R16 2.04441 -0.00000 0.00000 -0.00000 -0.00000 2.04441 R17 2.04293 -0.00000 -0.00000 -0.00000 -0.00000 2.04293 R18 2.93704 0.00000 0.00000 0.00001 0.00001 2.93705 R19 2.06210 -0.00000 -0.00000 -0.00000 -0.00000 2.06209 R20 2.06233 -0.00000 -0.00000 0.00000 -0.00000 2.06233 R21 2.95975 -0.00000 0.00000 -0.00001 -0.00001 2.95974 R22 2.88180 0.00000 0.00001 0.00001 0.00002 2.88182 R23 2.89966 0.00000 0.00000 0.00000 0.00001 2.89966 R24 2.84265 0.00000 0.00000 0.00000 0.00001 2.84265 R25 2.06638 -0.00000 0.00000 -0.00000 -0.00000 2.06638 R26 2.06434 0.00000 0.00000 0.00000 0.00000 2.06435 R27 2.06555 -0.00000 -0.00000 -0.00000 -0.00000 2.06555 R28 2.06492 0.00000 0.00000 0.00000 0.00000 2.06492 R29 2.59246 0.00000 0.00000 0.00000 0.00000 2.59246 R30 2.04197 0.00000 -0.00000 0.00000 -0.00000 2.04197 R31 2.77702 0.00000 0.00000 -0.00000 0.00000 2.77702 R32 2.70087 -0.00000 -0.00000 -0.00000 -0.00001 2.70087 R33 2.65141 0.00000 0.00001 0.00000 0.00001 2.65142 R34 2.65026 0.00000 0.00000 -0.00000 0.00000 2.65026 R35 2.61766 -0.00000 -0.00000 -0.00000 -0.00001 2.61766 R36 2.05050 -0.00000 -0.00000 -0.00000 -0.00000 2.05050 R37 2.65078 0.00000 0.00000 0.00000 0.00001 2.65079 R38 2.04971 0.00000 0.00000 0.00000 0.00000 2.04971 R39 2.64892 0.00000 -0.00000 -0.00000 -0.00000 2.64892 R40 2.61958 -0.00000 -0.00000 0.00000 0.00000 2.61958 R41 2.04993 0.00000 0.00000 0.00000 0.00000 2.04993 R42 2.04883 -0.00000 -0.00000 -0.00000 -0.00000 2.04882 R43 2.63789 -0.00000 -0.00000 -0.00000 -0.00000 2.63789 R44 2.63943 0.00000 0.00000 0.00000 0.00000 2.63944 R45 2.62048 0.00000 0.00000 0.00000 0.00001 2.62048 R46 2.04610 0.00000 0.00000 -0.00000 0.00000 2.04610 R47 2.61997 0.00000 -0.00000 0.00000 -0.00000 2.61997 R48 2.62934 -0.00000 0.00000 -0.00000 0.00000 2.62934 R49 2.04877 0.00000 0.00000 0.00000 0.00000 2.04877 R50 2.61846 -0.00000 -0.00000 -0.00000 -0.00001 2.61846 R51 2.04931 -0.00000 0.00000 0.00000 0.00000 2.04931 A1 1.56408 0.00000 0.00000 0.00001 0.00001 1.56409 A2 1.85757 0.00000 -0.00001 0.00001 -0.00000 1.85756 A3 1.91338 0.00000 -0.00000 0.00000 -0.00000 1.91338 A4 2.11062 -0.00000 0.00000 -0.00000 0.00000 2.11062 A5 2.25877 0.00000 0.00000 -0.00000 0.00000 2.25877 A6 1.78733 -0.00000 0.00001 -0.00000 0.00000 1.78734 A7 1.78476 -0.00000 0.00000 -0.00000 0.00000 1.78476 A8 1.96107 -0.00000 0.00000 -0.00001 -0.00000 1.96107 A9 2.01072 0.00000 -0.00001 0.00000 -0.00000 2.01071 A10 2.12133 -0.00000 0.00000 -0.00001 -0.00000 2.12132 A11 2.15112 0.00000 0.00000 0.00000 0.00001 2.15112 A12 1.92858 -0.00000 0.00000 -0.00000 -0.00000 1.92858 A13 2.14607 0.00000 -0.00000 0.00000 0.00000 2.14607 A14 2.20848 0.00000 0.00000 0.00000 0.00000 2.20848 A15 1.96941 -0.00000 -0.00000 -0.00001 -0.00001 1.96940 A16 1.89856 0.00000 0.00002 0.00000 0.00002 1.89858 A17 1.85784 0.00000 -0.00000 0.00000 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1.89643 0.00000 0.00000 -0.00000 -0.00000 1.89643 A37 1.89567 -0.00000 -0.00000 -0.00000 -0.00000 1.89567 A38 1.88929 -0.00000 -0.00000 0.00000 0.00000 1.88929 A39 1.98177 -0.00000 -0.00000 -0.00000 -0.00000 1.98176 A40 2.14272 0.00000 0.00001 0.00001 0.00002 2.14274 A41 2.15839 -0.00000 -0.00001 -0.00001 -0.00002 2.15838 A42 1.92823 -0.00000 0.00000 -0.00001 -0.00000 1.92822 A43 2.10592 -0.00000 -0.00001 -0.00001 -0.00002 2.10591 A44 2.24876 0.00000 0.00001 0.00001 0.00002 2.24878 A45 1.98954 0.00000 -0.00001 0.00001 0.00000 1.98954 A46 2.08860 -0.00000 0.00000 -0.00000 -0.00000 2.08860 A47 2.20494 -0.00000 0.00001 -0.00000 0.00000 2.20494 A48 2.11548 -0.00000 -0.00000 0.00000 -0.00000 2.11548 A49 2.09344 0.00000 0.00001 0.00000 0.00001 2.09345 A50 2.07426 0.00000 -0.00000 -0.00000 -0.00001 2.07426 A51 2.10897 -0.00000 0.00000 0.00000 0.00000 2.10897 A52 2.09846 0.00000 0.00000 0.00000 0.00000 2.09847 A53 2.07560 -0.00000 -0.00001 -0.00000 -0.00001 2.07559 A54 2.09063 -0.00000 0.00000 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2.07622 0.00000 0.00000 0.00000 0.00000 2.07623 A74 2.13683 -0.00000 -0.00000 -0.00000 -0.00001 2.13683 A75 2.06225 0.00000 0.00000 0.00000 0.00000 2.06226 A76 2.10090 -0.00000 -0.00000 -0.00000 -0.00000 2.10090 A77 2.12003 -0.00000 -0.00000 -0.00000 -0.00000 2.12003 A78 2.08259 -0.00000 -0.00000 -0.00000 -0.00000 2.08259 A79 2.11946 -0.00000 -0.00000 -0.00000 -0.00000 2.11945 A80 2.08114 0.00000 0.00000 0.00000 0.00000 2.08114 A81 2.08334 0.00000 -0.00000 0.00000 0.00000 2.08334 A82 2.05207 -0.00000 0.00000 -0.00000 -0.00000 2.05206 A83 2.14778 0.00000 -0.00000 0.00000 0.00000 2.14778 A84 3.14103 -0.00000 0.00000 -0.00000 0.00000 3.14103 A85 3.14242 0.00000 -0.00001 0.00003 0.00002 3.14245 D1 0.00082 -0.00000 -0.00002 0.00002 0.00000 0.00082 D2 3.11688 -0.00000 -0.00002 0.00002 -0.00001 3.11687 D3 0.00676 0.00000 0.00001 -0.00002 -0.00001 0.00675 D4 -3.11184 -0.00000 0.00000 -0.00002 -0.00002 -3.11185 D5 1.27045 0.00000 -0.00003 0.00003 0.00000 1.27046 D6 -0.83354 -0.00000 -0.00003 0.00003 0.00000 -0.83354 D7 -2.93213 0.00000 -0.00003 0.00003 -0.00000 -2.93213 D8 0.00184 0.00000 -0.00004 0.00012 0.00008 0.00192 D9 3.11509 0.00000 -0.00002 0.00011 0.00008 3.11517 D10 -0.00284 -0.00000 0.00001 -0.00008 -0.00007 -0.00291 D11 -3.13381 -0.00000 0.00001 -0.00005 -0.00005 -3.13385 D12 -3.11296 -0.00000 -0.00000 -0.00007 -0.00007 -3.11303 D13 0.03926 -0.00000 -0.00001 -0.00004 -0.00005 0.03921 D14 -1.56325 0.00000 -0.00007 -0.00001 -0.00007 -1.56332 D15 2.57360 -0.00000 -0.00008 -0.00002 -0.00010 2.57350 D16 0.53452 -0.00000 -0.00008 -0.00002 -0.00010 0.53442 D17 1.54378 0.00000 -0.00005 -0.00002 -0.00007 1.54371 D18 -0.60255 -0.00000 -0.00007 -0.00003 -0.00009 -0.60265 D19 -2.64163 -0.00000 -0.00007 -0.00003 -0.00010 -2.64173 D20 -0.00031 -0.00000 0.00005 -0.00012 -0.00007 -0.00038 D21 3.13367 -0.00000 0.00000 -0.00002 -0.00002 3.13365 D22 -0.00131 0.00000 -0.00004 0.00007 0.00003 -0.00128 D23 -3.13515 -0.00000 0.00000 -0.00002 -0.00002 -3.13517 D24 0.00243 -0.00000 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0.00000 -0.00001 3.11775 D43 -1.03566 -0.00000 -0.00002 0.00000 -0.00002 -1.03568 D44 1.02826 0.00000 -0.00002 0.00001 -0.00001 1.02825 D45 1.01058 0.00000 -0.00001 -0.00000 -0.00001 1.01057 D46 3.14034 -0.00000 -0.00001 -0.00000 -0.00001 3.14033 D47 -1.07892 0.00000 -0.00001 0.00000 -0.00001 -1.07893 D48 -0.01252 0.00000 -0.00001 0.00001 0.00000 -0.01252 D49 -3.14010 0.00000 -0.00001 0.00000 -0.00000 -3.14010 D50 2.06996 -0.00000 -0.00002 0.00001 -0.00001 2.06996 D51 -1.05761 -0.00000 -0.00001 -0.00000 -0.00001 -1.05762 D52 -2.11084 -0.00000 -0.00002 0.00001 -0.00001 -2.11085 D53 1.04477 -0.00000 -0.00002 0.00000 -0.00002 1.04475 D54 1.00718 0.00000 -0.00003 0.00000 -0.00003 1.00715 D55 3.10244 0.00000 -0.00003 -0.00000 -0.00004 3.10240 D56 -1.09012 0.00000 -0.00003 0.00000 -0.00002 -1.09015 D57 -1.13262 -0.00000 -0.00003 -0.00001 -0.00004 -1.13267 D58 0.96263 -0.00000 -0.00003 -0.00002 -0.00005 0.96259 D59 3.05326 -0.00000 -0.00003 -0.00001 -0.00003 3.05322 D60 3.08600 0.00000 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0.00002 -0.03088 D79 -0.01045 -0.00000 0.00001 0.00000 0.00001 -0.01044 D80 3.11213 0.00000 0.00001 0.00001 0.00002 3.11215 D81 -3.13286 0.00000 -0.00001 0.00000 -0.00001 -3.13287 D82 0.00040 0.00000 -0.00001 0.00000 -0.00001 0.00038 D83 0.00732 0.00000 -0.00001 -0.00000 -0.00001 0.00731 D84 3.14058 0.00000 -0.00001 -0.00000 -0.00001 3.14057 D85 0.00632 0.00000 -0.00000 -0.00000 -0.00000 0.00632 D86 3.13841 0.00000 0.00000 0.00000 0.00000 3.13841 D87 -3.11650 -0.00000 -0.00001 -0.00000 -0.00001 -3.11651 D88 0.01559 -0.00000 -0.00000 -0.00000 -0.00000 0.01558 D89 3.13926 0.00000 -0.00000 0.00000 0.00000 3.13926 D90 0.00104 -0.00000 -0.00000 0.00000 -0.00000 0.00104 D91 0.00714 -0.00000 -0.00001 0.00000 -0.00001 0.00714 D92 -3.13108 -0.00000 -0.00001 -0.00000 -0.00001 -3.13109 D93 3.14085 -0.00000 0.00000 -0.00000 -0.00000 3.14085 D94 0.00279 -0.00000 -0.00000 -0.00000 -0.00000 0.00279 D95 -0.00412 0.00000 0.00000 0.00000 0.00000 -0.00411 D96 3.14101 -0.00000 0.00000 0.00000 0.00000 3.14101 D97 -0.00013 -0.00000 0.00000 -0.00000 0.00000 -0.00013 D98 -3.13335 -0.00000 0.00001 0.00000 0.00001 -3.13334 D99 3.13792 -0.00000 0.00000 0.00000 0.00000 3.13792 D100 0.00470 0.00000 0.00001 0.00000 0.00001 0.00471 D101 -3.12828 -0.00000 0.00000 -0.00000 0.00000 -3.12828 D102 0.01276 -0.00000 0.00000 -0.00001 -0.00001 0.01275 D103 0.00007 0.00000 0.00000 0.00001 0.00001 0.00008 D104 3.14111 0.00000 -0.00000 0.00000 0.00000 3.14111 D105 -0.01084 0.00000 -0.00001 0.00001 0.00000 -0.01084 D106 3.12856 -0.00000 -0.00001 -0.00000 -0.00001 3.12855 D107 -3.13885 -0.00000 -0.00001 0.00000 -0.00000 -3.13885 D108 0.00055 -0.00000 -0.00000 -0.00001 -0.00002 0.00054 D109 3.14109 -0.00000 0.00000 -0.00001 -0.00000 3.14109 D110 -0.00063 0.00000 0.00000 0.00000 0.00000 -0.00063 D111 0.00005 0.00000 0.00001 0.00000 0.00001 0.00006 D112 3.14152 0.00000 0.00000 0.00001 0.00001 3.14153 D113 -3.14116 -0.00000 -0.00000 -0.00000 -0.00000 -3.14116 D114 0.00017 -0.00000 -0.00000 0.00000 -0.00000 0.00016 D115 0.00056 -0.00000 0.00000 -0.00001 -0.00001 0.00055 D116 -3.14130 -0.00000 -0.00000 -0.00001 -0.00001 -3.14131 D117 0.00006 0.00000 -0.00000 0.00001 0.00000 0.00006 D118 -3.14080 0.00000 0.00000 0.00000 0.00000 -3.14080 D119 -3.14126 0.00000 -0.00000 0.00000 0.00000 -3.14126 D120 0.00106 0.00000 0.00000 -0.00000 0.00000 0.00106 D121 3.13882 -0.00000 0.00001 -0.00001 -0.00000 3.13881 D122 -0.00062 0.00000 0.00000 0.00001 0.00001 -0.00061 D123 -0.00349 -0.00000 0.00000 -0.00001 -0.00000 -0.00350 D124 3.14025 0.00000 0.00000 0.00001 0.00001 3.14026 Item Value Threshold Converged? Maximum Force 0.000009 0.000002 NO RMS Force 0.000001 0.000001 NO Maximum Displacement 0.000928 0.000006 NO RMS Displacement 0.000158 0.000004 NO Predicted change in Energy=-1.619648D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965050 7.977734 6.696150 2 9 0 -2.000577 10.814020 2.790434 3 9 0 2.384607 9.355933 -0.047421 4 8 0 1.084254 8.430055 4.473297 5 7 0 1.112245 11.209662 5.093668 6 7 0 2.117138 10.937109 5.953596 7 7 0 2.694654 12.634576 4.573133 8 7 0 -0.488071 7.380432 6.491681 9 7 0 3.764801 4.202639 11.976112 10 6 0 3.038896 11.816337 5.601064 11 6 0 1.474465 12.219192 4.280268 12 6 0 -0.110575 10.438661 5.111385 13 6 0 -0.054018 9.196403 4.179079 14 6 0 -1.351686 8.342102 4.377311 15 6 0 -1.365954 7.116380 3.454331 16 6 0 -1.473585 7.894148 5.808149 17 6 0 -2.183237 7.277877 8.052620 18 6 0 -0.863235 7.031621 7.771585 19 6 0 2.980924 4.685041 11.265098 20 6 0 0.124508 6.436304 8.682351 21 6 0 -0.109832 6.366610 10.063957 22 6 0 0.820490 5.791187 10.913770 23 6 0 2.016745 5.277117 10.391871 24 6 0 2.266446 5.348657 9.014401 25 6 0 1.326447 5.923465 8.173206 26 6 0 0.067759 9.647525 2.727437 27 6 0 1.184452 9.289997 1.969983 28 6 0 1.297017 9.716486 0.655307 29 6 0 0.330576 10.498902 0.042123 30 6 0 -0.788112 10.862879 0.785100 31 6 0 -0.898414 10.436322 2.098815 32 1 0 3.991863 11.872176 6.110130 33 1 0 0.826427 12.616688 3.511661 34 1 0 0.907616 7.989431 5.327676 35 1 0 -2.211437 8.975233 4.141359 36 1 0 -2.733425 7.069954 8.959084 37 1 0 -1.019828 6.780996 10.485361 38 1 0 0.631606 5.744623 11.980844 39 1 0 3.191788 4.951597 8.610882 40 1 0 1.515255 5.972358 7.106702 41 1 0 1.959300 8.679513 2.416376 42 1 0 0.452574 10.813479 -0.988200 43 1 0 -1.576568 11.472937 0.358255 44 1 0 -0.940290 11.089411 4.830596 45 1 0 -0.256555 10.114536 6.143202 46 1 0 -0.483962 6.497384 3.634012 47 1 0 -2.259291 6.513431 3.636373 48 1 0 -1.368512 7.423891 2.405788 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.922332 0.000000 3 F 8.717455 5.423033 0.000000 4 O 4.641393 4.246351 4.794274 0.000000 5 N 5.444047 3.892439 5.611240 2.848132 0.000000 6 N 5.927725 5.193874 6.211591 3.089248 1.350397 7 N 7.630573 5.342063 5.674078 4.503482 2.192112 8 N 2.556169 5.270335 7.410448 2.765463 4.379321 9 N 9.349878 12.701442 13.153962 9.019347 10.173616 10 C 7.209817 5.856669 6.195730 4.069323 2.082664 11 C 6.598162 4.033612 5.268349 3.814063 1.346095 12 C 4.088481 3.016590 5.831939 2.422657 1.445699 13 C 4.036695 2.886886 4.882176 1.403394 2.499971 14 C 2.848284 3.008258 5.879286 2.439417 3.847990 15 C 3.715970 3.809993 5.598622 2.961005 5.058048 16 C 1.737815 4.232018 7.163111 2.934547 4.264931 17 C 1.714946 6.342576 9.528598 4.981522 5.922376 18 C 2.543484 6.357040 8.779963 4.077626 5.341328 19 C 8.189732 11.584458 12.253404 7.984426 9.173287 20 C 3.983261 7.641667 9.478460 4.755238 6.053034 21 C 4.700012 8.732612 10.835047 6.077757 7.046446 22 C 6.074505 9.958708 11.631921 6.965120 7.957297 23 C 6.765350 10.226340 11.213870 6.770530 8.005259 24 C 6.297212 9.317481 9.909029 5.613753 7.145328 25 C 4.981833 7.997554 8.971079 4.475599 6.121546 26 C 5.266575 2.375435 3.626659 2.358712 3.021634 27 C 6.424722 3.624941 2.348328 2.648796 3.667115 28 C 7.594753 4.078907 1.344127 4.034504 4.686445 29 C 7.841781 3.617567 2.352327 4.948076 5.160842 30 C 6.928466 2.343891 3.609726 4.798665 4.721798 31 C 5.608131 1.354901 4.068390 3.687037 3.689166 32 H 7.994294 6.931769 6.843259 4.793914 3.124792 33 H 6.784996 3.429538 5.072230 4.303384 2.136390 34 H 4.107360 4.782624 5.739381 0.977401 3.235200 35 H 2.844274 2.291418 6.230123 3.356930 4.116603 36 H 2.449200 7.253091 10.608350 6.045397 6.846006 37 H 4.424273 8.742943 11.364857 6.579626 7.295833 38 H 6.771315 10.820851 12.680447 7.986220 8.805161 39 H 7.122525 9.757371 9.747612 5.801809 7.473866 40 H 4.925770 7.377868 7.961521 3.627789 5.625306 41 H 6.561873 4.514052 2.590121 2.249191 3.779821 42 H 8.875294 4.505112 2.596585 5.992301 6.130355 43 H 7.369752 2.555278 4.509678 5.768247 5.451895 44 H 4.154815 2.315666 6.152637 3.361341 2.072816 45 H 3.493940 3.843429 6.773111 2.724670 2.043144 46 H 4.209979 4.652429 5.472928 2.626579 5.184982 47 H 3.464753 4.390628 6.573883 3.943752 5.962008 48 H 4.611169 3.469934 4.882308 3.361997 5.264116 6 7 8 9 10 6 N 0.000000 7 N 2.262874 0.000000 8 N 4.441464 6.435573 0.000000 9 N 9.183604 11.271508 7.633104 0.000000 10 C 1.321726 1.358183 5.736720 9.956735 0.000000 11 C 2.203813 1.321809 5.670581 11.346223 2.086682 12 C 2.433202 3.602925 3.376460 10.051417 3.472311 13 C 3.300438 4.419448 2.972251 10.015727 4.295605 14 C 4.609932 5.902250 2.478144 10.052630 5.731064 15 C 5.742492 6.941955 3.172679 10.365099 6.789754 16 C 4.708934 6.432040 1.304744 8.894475 5.982386 17 C 6.024044 8.037094 2.306651 7.760801 7.340193 18 C 5.238372 7.367617 1.378612 6.862937 6.544562 19 C 8.249032 10.395165 6.487262 1.163063 9.107142 20 C 5.627959 7.868285 2.462858 5.393501 6.850748 21 C 6.537884 8.792138 3.732567 4.832379 7.715661 22 C 7.263961 9.515679 4.877797 3.510132 8.333583 23 C 7.193322 9.404759 5.090140 2.592300 8.170559 24 C 6.373509 8.543585 4.252011 3.511432 7.353804 25 C 5.539719 7.737670 2.871021 4.834139 6.653897 26 C 4.033743 4.385162 4.429242 11.351339 4.667883 27 C 4.410447 4.499257 5.185510 11.517900 4.796468 28 C 5.498580 5.081142 6.535055 12.831722 5.648366 29 C 6.191069 5.538955 7.210536 13.923251 6.322378 30 C 5.929531 5.442221 6.691975 13.795889 6.224836 31 C 4.919723 4.885152 5.366946 12.576381 5.447256 32 H 2.100821 2.150899 6.355404 9.658318 1.081856 33 H 3.232641 2.148794 6.166588 12.291346 3.146615 34 H 3.247079 5.033907 1.916698 8.167313 4.388885 35 H 5.086228 6.135711 3.322257 10.948809 6.145617 36 H 6.893171 8.925560 3.350535 7.716922 8.192932 37 H 6.902951 9.111324 4.073275 5.635861 8.104583 38 H 8.092987 10.324816 5.836135 3.492083 9.130299 39 H 6.636445 8.693603 4.891996 3.494861 7.497136 40 H 5.132316 7.224618 2.524725 5.648320 6.224188 41 H 4.199234 4.564523 4.928016 10.709378 4.598633 42 H 7.139649 6.266717 8.283673 14.924726 7.149349 43 H 6.725951 6.112114 7.453343 14.709250 6.993388 44 H 3.260704 3.958111 4.089038 10.982892 4.117762 45 H 2.519325 4.186330 2.765928 9.227387 3.748339 46 H 5.644231 6.975004 2.990997 9.638904 6.676158 47 H 6.640149 7.930164 3.470114 10.544225 7.749297 48 H 6.089286 6.953988 4.179902 11.327774 6.994900 11 12 13 14 15 11 C 0.000000 12 C 2.524558 0.000000 13 C 3.388768 1.554220 0.000000 14 C 4.798788 2.544559 1.566227 0.000000 15 C 5.898206 3.919101 2.563772 1.534435 0.000000 16 C 5.452652 2.969482 2.522876 1.504267 2.481323 17 C 7.212906 4.789296 4.818572 3.915603 4.673146 18 C 6.675703 4.387605 4.271675 3.671109 4.347251 19 C 10.383674 8.973834 8.931681 8.921167 9.263630 20 C 7.392057 5.368978 5.284835 4.934023 5.478702 21 C 8.379365 6.411675 6.530133 6.146765 6.769576 22 C 9.260144 7.492234 7.597126 7.345122 7.885424 23 C 9.264889 7.684437 7.632015 7.544230 7.934419 24 C 8.381139 6.840461 6.600761 6.599561 6.872667 25 C 7.403584 5.641523 5.345172 5.237464 5.562361 26 C 3.317163 2.518115 1.524993 2.537920 2.998433 27 C 3.741885 3.586771 2.534299 3.622945 3.665033 28 C 4.408556 4.728582 3.809561 4.770522 4.656877 29 C 4.714844 5.088778 4.354173 5.125978 5.095373 30 C 4.378931 4.399518 3.851640 4.424468 4.636265 31 C 3.683465 3.113884 2.564742 3.127740 3.616356 32 H 3.131471 4.458975 5.220908 6.634577 7.640488 33 H 1.081070 2.860226 3.594299 4.874999 5.921419 34 H 4.394230 2.661245 1.923746 2.476291 3.072582 35 H 4.912070 2.737917 2.169054 1.093480 2.154573 36 H 8.130947 5.747375 5.877878 4.951788 5.672251 37 H 8.619666 6.563907 6.821743 6.313118 7.047530 38 H 10.096006 8.353101 8.558762 8.276114 8.864163 39 H 8.632575 7.297942 6.942227 7.075437 7.214522 40 H 6.856626 5.154849 4.629045 4.613525 4.790612 41 H 4.029700 3.826493 2.725389 3.862867 3.818121 42 H 5.547706 6.136983 5.438046 6.176712 6.059015 43 H 5.024727 5.080463 4.701006 5.099560 5.348797 44 H 2.722187 1.091213 2.189391 2.814680 4.226141 45 H 3.300989 1.091336 2.177561 2.731154 4.177287 46 H 6.082118 4.225602 2.786871 2.169890 1.092406 47 H 6.849177 4.711695 3.515123 2.171813 1.093041 48 H 5.881420 4.241639 2.830946 2.174925 1.092708 16 17 18 19 20 16 C 0.000000 17 C 2.433320 0.000000 18 C 2.229700 1.371870 0.000000 19 C 7.740757 6.611458 5.699880 0.000000 20 C 3.597256 2.535842 1.469535 4.230439 0.000000 21 C 4.722828 3.029009 2.502964 3.717954 1.403071 22 C 5.979347 4.406677 3.774511 2.452441 2.424829 23 C 6.327857 5.207205 4.270653 1.429237 2.801202 24 C 5.545035 4.944350 3.764554 2.452856 2.425104 25 C 4.161402 3.763889 2.486769 3.718976 1.402459 26 C 3.865340 6.248183 5.757875 10.295846 6.765808 27 C 4.872891 7.237985 6.553767 10.527682 7.370408 28 C 6.127718 8.531074 7.906744 11.862489 8.750303 29 C 6.579270 8.992348 8.555221 12.914352 9.549906 30 C 5.874884 8.222862 7.968384 12.735842 9.099122 31 C 4.533500 6.861074 6.616157 11.495531 7.771065 32 H 6.766611 7.938055 7.054316 8.902281 7.149927 33 H 5.732914 7.627667 7.224602 11.299056 8.088626 34 H 2.431060 4.181508 3.166387 7.104265 3.778797 35 H 2.119283 4.263775 4.332876 9.803776 5.702930 36 H 3.492117 1.080562 2.215679 6.607518 2.940387 37 H 4.829215 2.742014 2.729820 4.583343 2.163138 38 H 6.866910 5.070025 4.648525 2.674752 3.408171 39 H 6.187054 5.883378 4.634020 2.675888 3.408470 40 H 3.783210 4.034598 2.687251 4.593216 2.152229 41 H 4.889337 7.133894 6.273795 9.762141 6.903686 42 H 7.643490 10.059046 9.631595 13.931749 10.620115 43 H 6.520711 8.784636 8.671308 13.631048 9.876836 44 H 3.383744 5.143360 5.012087 9.889120 6.133614 45 H 2.554123 3.924871 3.538933 8.136000 4.485741 46 H 2.767160 4.798000 4.189125 8.574584 5.085243 47 H 2.690784 4.482566 4.395164 9.433997 5.581249 48 H 3.436312 5.707172 5.403791 10.242376 6.526843 21 22 23 24 25 21 C 0.000000 22 C 1.385205 0.000000 23 C 2.411815 1.402738 0.000000 24 C 2.790071 2.427803 1.401746 0.000000 25 C 2.415412 2.790015 2.411794 1.386222 0.000000 26 C 8.038686 9.080418 9.035628 7.927194 6.716348 27 C 8.702515 9.610695 9.366115 8.144243 7.059297 28 C 10.085812 10.994140 10.725050 9.481149 8.420611 29 C 10.849284 11.857289 11.714414 10.524941 9.383011 30 C 10.333136 11.441137 11.461153 10.366213 9.135277 31 C 8.979304 10.111149 10.192660 9.150191 7.887592 32 H 7.922620 8.373231 8.107355 7.346302 6.837243 33 H 9.103441 10.068700 10.130324 9.229197 8.171858 34 H 5.108925 6.003692 5.850888 4.734137 3.541282 35 H 6.804324 8.074421 8.403719 7.546524 6.171362 36 H 2.932350 4.252805 5.275534 5.288160 4.291224 37 H 1.085076 2.133079 3.389863 3.874908 3.403885 38 H 2.147337 1.084662 2.159168 3.410172 3.874648 39 H 3.874840 3.410464 2.158382 1.084778 2.148391 40 H 3.397308 3.874183 3.395172 2.143038 1.084191 41 H 8.253261 9.046824 8.671108 7.397491 6.413844 42 H 11.926488 12.923454 12.751626 11.541509 10.421480 43 H 11.064653 12.224854 12.327755 11.278494 10.014869 44 H 7.098069 8.256908 8.570566 7.793821 6.557297 45 H 5.425937 6.527609 6.827862 6.109249 4.918525 46 H 6.442148 7.429346 7.308300 6.150846 4.920493 47 H 6.779054 7.935187 8.090100 7.124758 5.812782 48 H 7.832603 8.935503 8.935666 7.822614 6.540428 26 27 28 29 30 26 C 0.000000 27 C 1.395910 0.000000 28 C 2.410302 1.386701 0.000000 29 C 2.829280 2.430473 1.386426 0.000000 30 C 2.445869 2.787277 2.383029 1.391386 0.000000 31 C 1.396730 2.380963 2.724298 2.396730 1.385628 32 H 5.638287 5.629389 6.454788 7.218837 7.226534 33 H 3.163307 3.683996 4.097730 4.094946 3.621701 34 H 3.196229 3.611399 4.996537 5.879412 5.636239 35 H 2.765119 4.043020 5.001127 5.058373 4.105306 36 H 7.302323 8.314197 9.602151 10.032845 9.218706 37 H 8.341776 9.146890 10.517359 11.167258 10.526658 38 H 10.058634 10.634503 12.020244 12.854060 12.391805 39 H 8.150229 8.182460 9.464962 10.601074 10.584221 40 H 5.897462 6.123890 7.462346 8.473567 8.317773 41 H 2.147495 1.082749 2.148324 3.405876 3.869938 42 H 3.913246 3.406977 2.148858 1.084162 2.164794 43 H 3.413057 3.871192 3.380955 2.164690 1.084449 44 H 2.741983 3.991932 4.931887 4.989316 4.054690 45 H 3.462763 4.491338 5.717432 6.141305 5.436160 46 H 3.324103 3.653941 4.733623 5.438500 5.221719 47 H 4.007976 4.727106 5.638585 5.959029 5.404796 48 H 2.666624 3.192163 3.927496 4.234325 3.845795 31 32 33 34 35 31 C 0.000000 32 H 6.485918 0.000000 33 H 3.118526 4.162490 0.000000 34 H 4.435601 5.020012 4.971520 0.000000 35 H 2.833866 7.123852 4.783862 3.479604 0.000000 36 H 7.858943 8.741131 8.550627 5.223959 5.207017 37 H 9.149333 8.377339 9.278818 5.637116 6.817695 38 H 11.045700 9.127077 10.908268 7.027090 8.943001 39 H 9.445580 7.401912 9.505294 5.022482 8.084623 40 H 7.129635 6.475692 7.585903 2.757307 5.630164 41 H 3.369532 5.288499 4.240801 3.171422 4.523059 42 H 3.390734 8.002106 4.862107 6.933440 6.065351 43 H 2.136355 8.015665 4.126321 6.557524 4.577494 44 H 2.809075 5.155198 2.682061 3.643038 2.561369 45 H 4.107626 4.597766 3.789278 2.556648 3.021084 46 H 4.247803 7.419741 6.259231 2.651639 3.062892 47 H 4.427769 8.597240 6.840099 3.881801 2.513517 48 H 3.064305 7.889425 5.745073 3.746735 2.475761 36 37 38 39 40 36 H 0.000000 37 H 2.312884 0.000000 38 H 4.712852 2.457188 0.000000 39 H 6.302129 4.959646 4.305818 0.000000 40 H 4.763120 4.300683 4.958827 2.472909 0.000000 41 H 8.210930 8.808410 10.092344 7.334050 5.433693 42 H 11.095631 12.250367 13.925569 11.576154 9.491742 43 H 9.731332 11.175086 13.144360 11.548634 9.238899 44 H 6.034549 7.109511 9.064418 8.308875 6.115111 45 H 4.830481 5.527153 7.345954 6.681052 4.607090 46 H 5.808985 6.878123 8.454629 6.377291 4.041299 47 H 5.372687 6.965378 8.864454 7.543165 5.155883 48 H 6.703278 8.112607 9.924823 8.087755 5.702775 41 42 43 44 45 41 H 0.000000 42 H 4.291290 0.000000 43 H 4.953932 2.522944 0.000000 44 H 4.477017 5.989540 4.533627 0.000000 45 H 4.567115 7.200575 6.087142 1.772233 0.000000 46 H 3.494832 6.393013 6.056442 4.767259 4.408121 47 H 4.896612 6.872503 5.984051 4.909738 4.823183 48 H 3.556829 5.130772 4.542076 4.415780 4.737540 46 47 48 46 H 0.000000 47 H 1.775403 0.000000 48 H 1.774649 1.771091 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2295873 0.0722169 0.0655259 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2380702134 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-53453.chk" B after Tr= -0.000157 -0.000035 0.000055 Rot= 1.000000 0.000002 -0.000003 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= 40649283. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 56. Iteration 1 A*A^-1 deviation from orthogonality is 1.90D-15 for 1330 708. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 56. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3642 725. Error on total polarization charges = 0.00935 SCF Done: E(RAPF) = -1794.20712089 A.U. after 5 cycles NFock= 5 Conv=0.71D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000844 0.000001329 -0.000001474 2 9 -0.000000260 0.000001106 0.000001107 3 9 -0.000000716 0.000000740 0.000000938 4 8 -0.000002802 -0.000000445 0.000005249 5 7 0.000006606 -0.000005179 -0.000003511 6 7 -0.000004985 0.000002886 0.000004935 7 7 0.000000596 -0.000001067 -0.000000732 8 7 0.000002016 -0.000001814 0.000002092 9 7 0.000000533 -0.000002337 0.000000225 10 6 0.000000534 -0.000001991 -0.000002612 11 6 -0.000000956 0.000006054 0.000003277 12 6 -0.000000900 0.000001665 0.000001742 13 6 -0.000000161 -0.000004456 0.000000493 14 6 0.000000617 0.000004132 0.000000303 15 6 -0.000000157 0.000000111 -0.000001046 16 6 -0.000001946 -0.000000398 -0.000000332 17 6 0.000000003 -0.000002663 0.000002452 18 6 -0.000000304 0.000002595 -0.000004429 19 6 -0.000002014 -0.000000355 -0.000002420 20 6 -0.000000525 -0.000000818 0.000000148 21 6 0.000000227 -0.000001055 0.000001450 22 6 -0.000002019 -0.000000414 0.000000279 23 6 0.000001052 -0.000001676 -0.000001337 24 6 0.000000666 -0.000001474 -0.000000135 25 6 -0.000000415 -0.000000781 -0.000000966 26 6 -0.000000599 0.000001388 0.000000217 27 6 -0.000000787 0.000000890 0.000000255 28 6 0.000002295 0.000000089 -0.000001193 29 6 -0.000001168 0.000001216 0.000001005 30 6 0.000000165 0.000001163 -0.000000116 31 6 0.000002412 -0.000000523 0.000001009 32 1 0.000000305 -0.000001131 0.000000533 33 1 0.000000723 -0.000000147 0.000000691 34 1 0.000001312 0.000002061 -0.000006244 35 1 -0.000000057 -0.000000205 0.000000039 36 1 -0.000000568 0.000000233 -0.000000413 37 1 -0.000000051 -0.000000675 -0.000000490 38 1 -0.000000286 -0.000001112 -0.000000596 39 1 -0.000000528 -0.000000899 -0.000001005 40 1 -0.000000351 -0.000000206 -0.000000501 41 1 0.000000266 0.000000123 -0.000000185 42 1 0.000000159 0.000001247 0.000000192 43 1 0.000000452 0.000001132 0.000000653 44 1 0.000001090 0.000000444 0.000001071 45 1 0.000000558 -0.000000555 -0.000000273 46 1 -0.000000391 0.000000081 -0.000000204 47 1 -0.000000239 0.000001023 -0.000000001 48 1 -0.000000243 0.000000669 -0.000000137 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006606 RMS 0.000001800 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000006568 RMS 0.000000809 Search for a local minimum. Step number 20 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 DE= -1.31D-09 DEPred=-1.62D-09 R= 8.09D-01 Trust test= 8.09D-01 RLast= 5.79D-04 DXMaxT set to 7.08D-02 ITU= 0 0 0 0 0 0 0 1 0 0 1 1 -1 1 -1 1 -1 -1 1 0 Eigenvalues --- 0.00192 0.00237 0.00312 0.00385 0.00724 Eigenvalues --- 0.00934 0.00963 0.01315 0.01448 0.01622 Eigenvalues --- 0.01792 0.01876 0.02045 0.02066 0.02081 Eigenvalues --- 0.02129 0.02137 0.02172 0.02173 0.02180 Eigenvalues --- 0.02187 0.02202 0.02206 0.02209 0.02228 Eigenvalues --- 0.02235 0.02254 0.02260 0.02282 0.02430 Eigenvalues --- 0.02438 0.02482 0.03104 0.04388 0.04539 Eigenvalues --- 0.04786 0.04854 0.05142 0.05465 0.05566 Eigenvalues --- 0.05604 0.05841 0.05949 0.06577 0.06995 Eigenvalues --- 0.07258 0.08426 0.08532 0.09646 0.12665 Eigenvalues --- 0.14963 0.15500 0.15737 0.15934 0.15997 Eigenvalues --- 0.16000 0.16001 0.16003 0.16005 0.16012 Eigenvalues --- 0.16030 0.16048 0.16178 0.16838 0.18435 Eigenvalues --- 0.18992 0.19666 0.20620 0.22000 0.22148 Eigenvalues --- 0.22824 0.22927 0.23046 0.23457 0.23799 Eigenvalues --- 0.24048 0.24574 0.24821 0.24979 0.25021 Eigenvalues --- 0.25046 0.25210 0.25611 0.25794 0.26781 Eigenvalues --- 0.27130 0.27631 0.29229 0.29394 0.30721 Eigenvalues --- 0.31186 0.33276 0.34201 0.34458 0.34532 Eigenvalues --- 0.34573 0.34608 0.34706 0.34803 0.35329 Eigenvalues --- 0.35415 0.35449 0.35475 0.35488 0.35493 Eigenvalues --- 0.35667 0.35853 0.35952 0.36132 0.36426 Eigenvalues --- 0.39466 0.39955 0.41017 0.41668 0.42318 Eigenvalues --- 0.42886 0.43579 0.45372 0.45756 0.46573 Eigenvalues --- 0.46652 0.46790 0.46914 0.47519 0.47714 Eigenvalues --- 0.47878 0.48041 0.49659 0.51239 0.52145 Eigenvalues --- 0.52969 0.54030 0.55184 0.56752 0.59242 Eigenvalues --- 0.63275 0.66887 1.26287 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 20 19 18 17 16 15 14 13 12 11 RFO step: Lambda=-7.06796859D-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= 1.91637297D-03 Quartic linear search produced a step of -0.17104. Iteration 1 RMS(Cart)= 0.00006389 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28399 -0.00000 0.00000 -0.00001 -0.00001 3.28399 R2 3.24078 0.00000 0.00000 -0.00000 -0.00000 3.24078 R3 2.56039 0.00000 -0.00000 0.00000 0.00000 2.56039 R4 2.54003 -0.00000 0.00000 -0.00001 -0.00000 2.54003 R5 2.65203 -0.00000 0.00000 -0.00001 -0.00001 2.65202 R6 1.84702 -0.00001 0.00000 -0.00001 -0.00001 1.84701 R7 2.55188 -0.00000 0.00000 -0.00001 -0.00001 2.55187 R8 2.54375 0.00000 -0.00000 0.00001 0.00000 2.54376 R9 2.73197 0.00000 0.00000 -0.00000 -0.00000 2.73197 R10 2.49770 0.00000 -0.00000 0.00000 0.00000 2.49770 R11 2.56659 0.00000 0.00000 -0.00000 -0.00000 2.56659 R12 2.49786 -0.00000 0.00000 -0.00000 -0.00000 2.49785 R13 2.46561 0.00000 -0.00000 0.00001 0.00000 2.46561 R14 2.60520 -0.00000 0.00000 -0.00000 -0.00000 2.60520 R15 2.19787 0.00000 -0.00000 0.00000 0.00000 2.19787 R16 2.04441 -0.00000 0.00000 -0.00000 -0.00000 2.04441 R17 2.04293 -0.00000 0.00000 -0.00000 -0.00000 2.04293 R18 2.93705 0.00000 -0.00000 0.00001 0.00001 2.93706 R19 2.06209 -0.00000 0.00000 -0.00000 -0.00000 2.06209 R20 2.06233 -0.00000 0.00000 -0.00000 -0.00000 2.06233 R21 2.95974 -0.00000 0.00000 -0.00001 -0.00001 2.95973 R22 2.88182 -0.00000 -0.00000 0.00001 0.00000 2.88182 R23 2.89966 0.00000 -0.00000 0.00000 0.00000 2.89966 R24 2.84265 0.00000 -0.00000 0.00000 0.00000 2.84265 R25 2.06638 -0.00000 0.00000 -0.00000 -0.00000 2.06638 R26 2.06435 0.00000 -0.00000 0.00000 0.00000 2.06435 R27 2.06555 -0.00000 0.00000 -0.00000 -0.00000 2.06555 R28 2.06492 -0.00000 -0.00000 0.00000 0.00000 2.06492 R29 2.59246 0.00000 -0.00000 0.00000 0.00000 2.59246 R30 2.04197 -0.00000 0.00000 -0.00000 0.00000 2.04197 R31 2.77702 0.00000 -0.00000 0.00000 0.00000 2.77702 R32 2.70087 -0.00000 0.00000 -0.00000 -0.00000 2.70086 R33 2.65142 0.00000 -0.00000 0.00000 0.00000 2.65142 R34 2.65026 0.00000 -0.00000 0.00000 -0.00000 2.65026 R35 2.61766 -0.00000 0.00000 -0.00000 -0.00000 2.61765 R36 2.05050 -0.00000 0.00000 -0.00000 -0.00000 2.05050 R37 2.65079 0.00000 -0.00000 0.00001 0.00000 2.65080 R38 2.04971 -0.00000 -0.00000 0.00000 0.00000 2.04971 R39 2.64892 -0.00000 0.00000 -0.00000 -0.00000 2.64892 R40 2.61958 0.00000 -0.00000 0.00000 0.00000 2.61958 R41 2.04993 -0.00000 -0.00000 0.00000 0.00000 2.04993 R42 2.04882 0.00000 0.00000 -0.00000 -0.00000 2.04882 R43 2.63789 0.00000 0.00000 -0.00000 -0.00000 2.63789 R44 2.63944 -0.00000 -0.00000 -0.00000 -0.00000 2.63944 R45 2.62048 0.00000 -0.00000 0.00000 0.00000 2.62049 R46 2.04610 0.00000 -0.00000 0.00000 0.00000 2.04610 R47 2.61997 0.00000 0.00000 0.00000 0.00000 2.61997 R48 2.62934 -0.00000 -0.00000 0.00000 -0.00000 2.62934 R49 2.04877 0.00000 -0.00000 0.00000 0.00000 2.04877 R50 2.61846 0.00000 0.00000 -0.00000 -0.00000 2.61846 R51 2.04931 -0.00000 -0.00000 -0.00000 -0.00000 2.04931 A1 1.56409 0.00000 -0.00000 0.00000 0.00000 1.56409 A2 1.85756 0.00000 0.00000 0.00001 0.00001 1.85757 A3 1.91338 0.00000 0.00000 0.00000 0.00000 1.91338 A4 2.11062 -0.00000 -0.00000 -0.00000 -0.00000 2.11061 A5 2.25877 0.00000 -0.00000 0.00000 0.00000 2.25877 A6 1.78734 -0.00000 -0.00000 -0.00000 -0.00000 1.78733 A7 1.78476 -0.00000 -0.00000 -0.00000 -0.00000 1.78476 A8 1.96107 -0.00000 0.00000 -0.00001 -0.00000 1.96107 A9 2.01071 0.00000 0.00000 0.00000 0.00000 2.01072 A10 2.12132 -0.00000 0.00000 -0.00001 -0.00001 2.12131 A11 2.15112 -0.00000 -0.00000 0.00000 0.00000 2.15113 A12 1.92858 -0.00000 0.00000 -0.00000 -0.00000 1.92858 A13 2.14607 0.00000 -0.00000 0.00000 0.00000 2.14607 A14 2.20848 0.00000 -0.00000 0.00000 0.00000 2.20848 A15 1.96940 -0.00000 0.00000 -0.00000 -0.00000 1.96940 A16 1.89858 -0.00000 -0.00000 0.00000 0.00000 1.89858 A17 1.85784 0.00000 0.00000 0.00000 0.00000 1.85784 A18 1.92834 0.00000 -0.00000 0.00001 0.00001 1.92834 A19 1.91200 -0.00000 0.00000 -0.00001 -0.00001 1.91199 A20 1.89515 0.00000 0.00000 -0.00000 0.00000 1.89515 A21 1.91794 0.00000 0.00000 -0.00000 -0.00000 1.91794 A22 1.92583 0.00000 -0.00000 0.00001 0.00001 1.92584 A23 1.87165 -0.00000 -0.00000 -0.00000 -0.00000 1.87165 A24 1.90699 -0.00000 -0.00000 0.00000 0.00000 1.90699 A25 1.91502 -0.00000 0.00000 -0.00000 -0.00000 1.91502 A26 1.92623 0.00000 0.00000 -0.00000 -0.00000 1.92622 A27 1.94688 0.00000 -0.00000 0.00000 0.00000 1.94688 A28 1.92832 0.00000 -0.00000 0.00001 0.00001 1.92833 A29 1.88421 0.00000 0.00000 -0.00000 -0.00000 1.88420 A30 1.91083 -0.00000 0.00000 -0.00001 -0.00001 1.91082 A31 1.90224 -0.00000 -0.00000 -0.00000 -0.00000 1.90224 A32 1.89015 0.00000 -0.00000 0.00000 0.00000 1.89015 A33 1.92430 0.00000 0.00000 -0.00001 -0.00000 1.92430 A34 1.92630 -0.00000 -0.00000 -0.00000 -0.00000 1.92630 A35 1.93095 0.00000 -0.00000 0.00001 0.00000 1.93096 A36 1.89643 0.00000 0.00000 -0.00000 -0.00000 1.89643 A37 1.89567 -0.00000 0.00000 -0.00000 0.00000 1.89567 A38 1.88929 0.00000 -0.00000 0.00000 0.00000 1.88930 A39 1.98176 0.00000 0.00000 0.00000 0.00000 1.98177 A40 2.14274 -0.00000 -0.00000 0.00000 0.00000 2.14274 A41 2.15838 0.00000 0.00000 -0.00001 -0.00000 2.15837 A42 1.92822 -0.00000 0.00000 -0.00001 -0.00001 1.92822 A43 2.10591 -0.00000 0.00000 -0.00001 -0.00001 2.10590 A44 2.24878 0.00000 -0.00000 0.00002 0.00001 2.24880 A45 1.98954 0.00000 -0.00000 0.00001 0.00001 1.98955 A46 2.08860 -0.00000 0.00000 -0.00000 -0.00000 2.08860 A47 2.20494 -0.00000 -0.00000 -0.00000 -0.00000 2.20494 A48 2.11548 0.00000 0.00000 0.00000 0.00000 2.11548 A49 2.09345 -0.00000 -0.00000 0.00000 -0.00000 2.09345 A50 2.07426 0.00000 0.00000 -0.00000 -0.00000 2.07426 A51 2.10897 -0.00000 -0.00000 0.00000 0.00000 2.10897 A52 2.09847 -0.00000 -0.00000 0.00000 0.00000 2.09847 A53 2.07559 0.00000 0.00000 -0.00000 -0.00000 2.07559 A54 2.09063 -0.00000 0.00000 -0.00000 -0.00000 2.09063 A55 2.09951 0.00000 0.00000 -0.00000 -0.00000 2.09951 A56 2.09301 0.00000 -0.00000 0.00000 0.00000 2.09301 A57 2.09417 -0.00000 0.00000 -0.00000 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-3.14080 D119 -3.14126 0.00000 -0.00000 0.00000 0.00000 -3.14126 D120 0.00106 -0.00000 -0.00000 0.00000 -0.00000 0.00106 D121 3.13881 -0.00000 0.00000 -0.00000 -0.00000 3.13881 D122 -0.00061 0.00000 -0.00000 0.00001 0.00000 -0.00061 D123 -0.00350 -0.00000 0.00000 -0.00000 -0.00000 -0.00350 D124 3.14026 0.00000 -0.00000 0.00001 0.00000 3.14027 Item Value Threshold Converged? Maximum Force 0.000007 0.000002 NO RMS Force 0.000001 0.000001 YES Maximum Displacement 0.000379 0.000006 NO RMS Displacement 0.000064 0.000004 NO Predicted change in Energy=-6.830661D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965028 7.977783 6.696179 2 9 0 -2.000557 10.814033 2.790444 3 9 0 2.384591 9.355872 -0.047431 4 8 0 1.084269 8.430073 4.473315 5 7 0 1.112254 11.209703 5.093628 6 7 0 2.117138 10.937221 5.953584 7 7 0 2.694636 12.634621 4.573025 8 7 0 -0.488061 7.380436 6.491700 9 7 0 3.764759 4.202542 11.976110 10 6 0 3.038895 11.816424 5.600984 11 6 0 1.474440 12.219228 4.280203 12 6 0 -0.110554 10.438687 5.111388 13 6 0 -0.054002 9.196414 4.179094 14 6 0 -1.351669 8.342123 4.377334 15 6 0 -1.365946 7.116395 3.454360 16 6 0 -1.473573 7.894167 5.808172 17 6 0 -2.183230 7.277900 8.052643 18 6 0 -0.863231 7.031631 7.771603 19 6 0 2.980894 4.684968 11.265097 20 6 0 0.124504 6.436293 8.682366 21 6 0 -0.109879 6.366504 10.063962 22 6 0 0.820434 5.791062 10.913768 23 6 0 2.016727 5.277065 10.391875 24 6 0 2.266470 5.348700 9.014418 25 6 0 1.326477 5.923527 8.173228 26 6 0 0.067770 9.647522 2.727444 27 6 0 1.184452 9.289973 1.969984 28 6 0 1.297012 9.716444 0.655300 29 6 0 0.330572 10.498864 0.042118 30 6 0 -0.788107 10.862858 0.785099 31 6 0 -0.898402 10.436316 2.098820 32 1 0 3.991866 11.872290 6.110040 33 1 0 0.826394 12.616681 3.511582 34 1 0 0.907630 7.989434 5.327679 35 1 0 -2.211416 8.975258 4.141379 36 1 0 -2.733426 7.069993 8.959106 37 1 0 -1.019905 6.780826 10.485363 38 1 0 0.631516 5.744422 11.980833 39 1 0 3.191838 4.951698 8.610902 40 1 0 1.515319 5.972493 7.106734 41 1 0 1.959298 8.679489 2.416380 42 1 0 0.452564 10.813429 -0.988210 43 1 0 -1.576562 11.472918 0.358254 44 1 0 -0.940286 11.089423 4.830621 45 1 0 -0.256499 10.114565 6.143212 46 1 0 -0.483958 6.497394 3.634047 47 1 0 -2.259286 6.513454 3.636411 48 1 0 -1.368503 7.423895 2.405814 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.922325 0.000000 3 F 8.717443 5.423034 0.000000 4 O 4.641389 4.246348 4.794276 0.000000 5 N 5.444052 3.892404 5.611241 2.848142 0.000000 6 N 5.927742 5.193847 6.211632 3.089305 1.350393 7 N 7.630578 5.342001 5.674058 4.503492 2.192111 8 N 2.556168 5.270344 7.410446 2.765473 4.379372 9 N 9.349874 12.701462 13.153980 9.019367 10.173723 10 C 7.209834 5.856620 6.195726 4.069345 2.082658 11 C 6.598156 4.033555 5.268358 3.814081 1.346098 12 C 4.088475 3.016584 5.831951 2.422657 1.445697 13 C 4.036688 2.886887 4.882179 1.403391 2.499972 14 C 2.848282 3.008258 5.879275 2.439414 3.847988 15 C 3.715971 3.809993 5.598600 2.961009 5.058048 16 C 1.737811 4.232022 7.163106 2.934552 4.264956 17 C 1.714946 6.342582 9.528597 4.981531 5.922420 18 C 2.543480 6.357045 8.779962 4.077634 5.341383 19 C 8.189727 11.584475 12.253417 7.984442 9.173386 20 C 3.983257 7.641677 9.478464 4.755252 6.053109 21 C 4.700006 8.732654 10.835080 6.077799 7.046588 22 C 6.074498 9.958746 11.631954 6.965159 7.957441 23 C 6.765347 10.226355 11.213880 6.770546 8.005353 24 C 6.297211 9.317469 9.909010 5.613740 7.145359 25 C 4.981833 7.997536 8.971055 4.475578 6.121559 26 C 5.266569 2.375436 3.626658 2.358711 3.021619 27 C 6.424713 3.624941 2.348327 2.648797 3.667114 28 C 7.594744 4.078910 1.344125 4.034507 4.686440 29 C 7.841770 3.617567 2.352327 4.948076 5.160822 30 C 6.928456 2.343891 3.609727 4.798663 4.721769 31 C 5.608122 1.354903 4.068389 3.687034 3.689139 32 H 7.994317 6.931721 6.843255 4.793938 3.124784 33 H 6.784977 3.429466 5.072221 4.303384 2.136393 34 H 4.107360 4.782622 5.739370 0.977396 3.235241 35 H 2.844273 2.291415 6.230110 3.356925 4.116589 36 H 2.449196 7.253090 10.608348 6.045406 6.846047 37 H 4.424265 8.743009 11.364911 6.579688 7.296016 38 H 6.771307 10.820906 12.680496 7.986272 8.805339 39 H 7.122524 9.757339 9.747570 5.801773 7.473855 40 H 4.925774 7.377822 7.961467 3.627727 5.625249 41 H 6.561863 4.514051 2.590122 2.249192 3.779832 42 H 8.875283 4.505112 2.596587 5.992302 6.130333 43 H 7.369742 2.555279 4.509678 5.768245 5.451860 44 H 4.154779 2.315672 6.152673 3.361344 2.072815 45 H 3.493958 3.843442 6.773111 2.724652 2.043144 46 H 4.209977 4.652431 5.472910 2.626586 5.184991 47 H 3.464753 4.390625 6.573859 3.943755 5.962007 48 H 4.611173 3.469939 4.882281 3.362001 5.264110 6 7 8 9 10 6 N 0.000000 7 N 2.262877 0.000000 8 N 4.441548 6.435630 0.000000 9 N 9.183756 11.271680 7.633101 0.000000 10 C 1.321727 1.358182 5.736792 9.956923 0.000000 11 C 2.203816 1.321807 5.670629 11.346355 2.086679 12 C 2.433196 3.602923 3.376488 10.051465 3.472304 13 C 3.300466 4.419441 2.972261 10.015745 4.295607 14 C 4.609959 5.902238 2.478145 10.052629 5.731068 15 C 5.742535 6.941942 3.172670 10.365080 6.789764 16 C 4.708983 6.432064 1.304747 8.894474 5.982423 17 C 6.024105 8.037150 2.306654 7.760798 7.340261 18 C 5.238456 7.367687 1.378611 6.862937 6.544648 19 C 8.249177 10.395324 6.487258 1.163063 9.107317 20 C 5.628072 7.868388 2.462855 5.393501 6.850868 21 C 6.538063 8.792325 3.732577 4.832376 7.715866 22 C 7.264146 9.515879 4.877802 3.510130 8.333801 23 C 7.193460 9.404903 5.090137 2.592299 8.170721 24 C 6.373584 8.543649 4.251999 3.511433 7.353885 25 C 5.539774 7.737706 2.871005 4.834140 6.653950 26 C 4.033759 4.385128 4.429250 11.351359 4.667863 27 C 4.410487 4.499238 5.185513 11.517920 4.796464 28 C 5.498610 5.081110 6.535058 12.831743 5.648350 29 C 6.191075 5.538897 7.210539 13.923271 6.322339 30 C 5.929521 5.442153 6.691979 13.795909 6.224787 31 C 4.919715 4.885096 5.366953 12.576401 5.447216 32 H 2.100818 2.150899 6.355483 9.658540 1.081856 33 H 3.232643 2.148793 6.166616 12.291458 3.146613 34 H 3.247171 5.033950 1.916710 8.167335 4.388945 35 H 5.086233 6.135683 3.322261 10.948812 6.145603 36 H 6.893227 8.925617 3.350541 7.716929 8.193002 37 H 6.903164 9.111557 4.073295 5.635857 8.104830 38 H 8.093205 10.325063 5.836144 3.492081 9.130562 39 H 6.636475 8.693616 4.891978 3.494867 7.497163 40 H 5.132296 7.224570 2.524699 5.648321 6.224154 41 H 4.199295 4.564527 4.928016 10.709397 4.598652 42 H 7.139652 6.266655 8.283675 14.924746 7.149306 43 H 6.725928 6.112035 7.453348 14.709270 6.993329 44 H 3.260683 3.958112 4.089043 10.982923 4.117751 45 H 2.519300 4.186331 2.765958 9.227417 3.748327 46 H 5.644291 6.975005 2.990980 9.638877 6.676183 47 H 6.640188 7.930150 3.470097 10.544193 7.749307 48 H 6.089321 6.953961 4.179897 11.327756 6.994897 11 12 13 14 15 11 C 0.000000 12 C 2.524560 0.000000 13 C 3.388770 1.554224 0.000000 14 C 4.798778 2.544559 1.566222 0.000000 15 C 5.898196 3.919104 2.563770 1.534436 0.000000 16 C 5.452670 2.969496 2.522880 1.504267 2.481319 17 C 7.212945 4.789315 4.818578 3.915605 4.673141 18 C 6.675757 4.387629 4.271681 3.671106 4.347240 19 C 10.383796 8.973877 8.931696 8.921164 9.263610 20 C 7.392137 5.369011 5.284845 4.934022 5.478688 21 C 8.379517 6.411759 6.530175 6.146775 6.769555 22 C 9.260304 7.492314 7.597164 7.345129 7.885400 23 C 9.265000 7.684478 7.632029 7.544228 7.934401 24 C 8.381184 6.840456 6.600747 6.599550 6.872659 25 C 7.403606 5.641506 5.345150 5.237451 5.562355 26 C 3.317145 2.518120 1.524996 2.537915 2.998425 27 C 3.741889 3.586782 2.534302 3.622936 3.665016 28 C 4.408552 4.728594 3.809566 4.770514 4.656859 29 C 4.714813 5.088784 4.354175 5.125970 5.095357 30 C 4.378883 4.399520 3.851642 4.424461 4.636252 31 C 3.683421 3.113885 2.564743 3.127734 3.616347 32 H 3.131469 4.458965 5.220911 6.634584 7.640505 33 H 1.081070 2.860229 3.594286 4.874970 5.921383 34 H 4.394273 2.661263 1.923743 2.476283 3.072567 35 H 4.912041 2.737912 2.169047 1.093480 2.154573 36 H 8.130983 5.747389 5.877882 4.951787 5.672246 37 H 8.619859 6.564028 6.821808 6.313139 7.047507 38 H 10.096203 8.353206 8.558815 8.276126 8.864136 39 H 8.632577 7.297906 6.942191 7.075418 7.214516 40 H 6.856576 5.154780 4.628986 4.613501 4.790620 41 H 4.029724 3.826504 2.725390 3.862856 3.818103 42 H 5.547673 6.136989 5.438048 6.176704 6.058999 43 H 5.024667 5.080462 4.701007 5.099555 5.348787 44 H 2.722190 1.091212 2.189399 2.814669 4.226137 45 H 3.300993 1.091336 2.177560 2.731167 4.177298 46 H 6.082123 4.225607 2.786871 2.169890 1.092406 47 H 6.849163 4.711694 3.515119 2.171812 1.093040 48 H 5.881402 4.241644 2.830947 2.174930 1.092708 16 17 18 19 20 16 C 0.000000 17 C 2.433321 0.000000 18 C 2.229697 1.371871 0.000000 19 C 7.740754 6.611455 5.699880 0.000000 20 C 3.597254 2.535841 1.469536 4.230439 0.000000 21 C 4.722834 3.028998 2.502967 3.717952 1.403073 22 C 5.979351 4.406668 3.774512 2.452441 2.424830 23 C 6.327855 5.207205 4.270654 1.429236 2.801203 24 C 5.545028 4.944355 3.764554 2.452855 2.425105 25 C 4.161394 3.763896 2.486769 3.718975 1.402459 26 C 3.865342 6.248188 5.757880 10.295861 6.765818 27 C 4.872889 7.237987 6.553769 10.527697 7.370417 28 C 6.127717 8.531077 7.906746 11.862505 8.750311 29 C 6.579267 8.992348 8.555221 12.914367 9.549912 30 C 5.874882 8.222864 7.968386 12.735857 9.099129 31 C 4.533501 6.861078 6.616161 11.495546 7.771074 32 H 6.766653 7.938132 7.054412 8.902488 7.150063 33 H 5.732914 7.627690 7.224638 11.299157 8.088686 34 H 2.431064 4.181522 3.166401 7.104285 3.778817 35 H 2.119284 4.263779 4.332876 9.803777 5.702931 36 H 3.492117 1.080562 2.215686 6.607526 2.940395 37 H 4.829230 2.741994 2.729825 4.583340 2.163140 38 H 6.866917 5.070012 4.648526 2.674753 3.408172 39 H 6.187041 5.883386 4.634019 2.675892 3.408470 40 H 3.783196 4.034613 2.687252 4.593214 2.152230 41 H 4.889333 7.133895 6.273796 9.762154 6.903693 42 H 7.643487 10.059046 9.631595 13.931763 10.620121 43 H 6.520710 8.784637 8.671309 13.631064 9.876844 44 H 3.383734 5.143350 5.012084 9.889145 6.133623 45 H 2.554151 3.924906 3.538963 8.136028 4.485772 46 H 2.767152 4.797990 4.189108 8.574557 5.085222 47 H 2.690774 4.482552 4.395144 9.433966 5.581225 48 H 3.436311 5.707169 5.403782 10.242357 6.526832 21 22 23 24 25 21 C 0.000000 22 C 1.385203 0.000000 23 C 2.411816 1.402741 0.000000 24 C 2.790071 2.427804 1.401746 0.000000 25 C 2.415413 2.790015 2.411794 1.386222 0.000000 26 C 8.038727 9.080457 9.035642 7.927181 6.716327 27 C 8.702553 9.610732 9.366128 8.144228 7.059275 28 C 10.085849 10.994177 10.725063 9.481134 8.420590 29 C 10.849320 11.857325 11.714426 10.524926 9.382990 30 C 10.333174 11.441174 11.461166 10.366198 9.135257 31 C 8.979344 10.111187 10.192674 9.150177 7.887572 32 H 7.922846 8.373477 8.107544 7.346402 6.837311 33 H 9.103571 10.068837 10.130414 9.229224 8.171863 34 H 5.108973 6.003735 5.850908 4.734128 3.541265 35 H 6.804340 8.074433 8.403720 7.546515 6.171350 36 H 2.932337 4.252798 5.275544 5.288181 4.291247 37 H 1.085076 2.133076 3.389862 3.874909 3.403885 38 H 2.147335 1.084662 2.159171 3.410174 3.874649 39 H 3.874841 3.410467 2.158383 1.084778 2.148390 40 H 3.397309 3.874183 3.395171 2.143036 1.084191 41 H 8.253296 9.046858 8.671119 7.397474 6.413821 42 H 11.926524 12.923490 12.751638 11.541494 10.421459 43 H 11.064691 12.224891 12.327768 11.278480 10.014849 44 H 7.098127 8.256964 8.570588 7.793801 6.557265 45 H 5.426024 6.527685 6.827891 6.109228 4.918494 46 H 6.442117 7.429313 7.308274 6.150833 4.920485 47 H 6.779008 7.935141 8.090071 7.124751 5.812781 48 H 7.832588 8.935484 8.935650 7.822603 6.540420 26 27 28 29 30 26 C 0.000000 27 C 1.395910 0.000000 28 C 2.410304 1.386702 0.000000 29 C 2.829280 2.430473 1.386427 0.000000 30 C 2.445868 2.787276 2.383030 1.391386 0.000000 31 C 1.396729 2.380962 2.724299 2.396730 1.385628 32 H 5.638268 5.629386 6.454773 7.218798 7.226485 33 H 3.163272 3.683981 4.097707 4.094896 3.621632 34 H 3.196223 3.611391 4.996529 5.879404 5.636233 35 H 2.765111 4.043008 5.001116 5.058361 4.105296 36 H 7.302326 8.314198 9.602152 10.032842 9.218702 37 H 8.341839 9.146949 10.517418 11.167317 10.526720 38 H 10.058688 10.634555 12.020297 12.854112 12.391859 39 H 8.150193 8.182421 9.464923 10.601036 10.584185 40 H 5.897408 6.123834 7.462294 8.473515 8.317722 41 H 2.147493 1.082750 2.148325 3.405876 3.869937 42 H 3.913246 3.406977 2.148858 1.084162 2.164794 43 H 3.413057 3.871191 3.380956 2.164690 1.084449 44 H 2.742007 3.991963 4.931924 4.989349 4.054717 45 H 3.462766 4.491338 5.717436 6.141310 5.436168 46 H 3.324100 3.653929 4.733611 5.438490 5.221713 47 H 4.007967 4.727089 5.638566 5.959010 5.404781 48 H 2.666617 3.192143 3.927474 4.234307 3.845783 31 32 33 34 35 31 C 0.000000 32 H 6.485879 0.000000 33 H 3.118463 4.162488 0.000000 34 H 4.435596 5.020077 4.971542 0.000000 35 H 2.833857 7.123842 4.783816 3.479598 0.000000 36 H 7.858942 8.741211 8.550648 5.223975 5.207016 37 H 9.149397 8.377607 9.278989 5.637183 6.817724 38 H 11.045755 9.127372 10.908443 7.027146 8.943019 39 H 9.445544 7.401955 9.505280 5.022450 8.084604 40 H 7.129584 6.475669 7.585840 2.757240 5.630140 41 H 3.369530 5.288519 4.240805 3.171410 4.523047 42 H 3.390734 8.002062 4.862057 6.933432 6.065339 43 H 2.136355 8.015605 4.126242 6.557519 4.577486 44 H 2.809099 5.155183 2.682077 3.643047 2.561351 45 H 4.107636 4.597749 3.789290 2.556653 3.021102 46 H 4.247798 7.419774 6.259209 2.651620 3.062891 47 H 4.427758 8.597259 6.840058 3.881786 2.513516 48 H 3.064298 7.889428 5.745027 3.746720 2.475765 36 37 38 39 40 36 H 0.000000 37 H 2.312841 0.000000 38 H 4.712834 2.457184 0.000000 39 H 6.302157 4.959647 4.305822 0.000000 40 H 4.763153 4.300686 4.958827 2.472905 0.000000 41 H 8.210931 8.808465 10.092393 7.334009 5.433633 42 H 11.095627 12.250425 13.925621 11.576116 9.491692 43 H 9.731327 11.175147 13.144413 11.548599 9.238852 44 H 6.034530 7.109603 9.064498 8.308829 6.115036 45 H 4.830512 5.527285 7.346056 6.680997 4.607003 46 H 5.808978 6.878088 8.454590 6.377283 4.041310 47 H 5.372674 6.965321 8.864397 7.543169 5.155912 48 H 6.703275 8.112593 9.924802 8.087743 5.702776 41 42 43 44 45 41 H 0.000000 42 H 4.291291 0.000000 43 H 4.953931 2.522943 0.000000 44 H 4.477044 5.989574 4.533649 0.000000 45 H 4.567108 7.200580 6.087152 1.772233 0.000000 46 H 3.494818 6.393003 6.056438 4.767258 4.408126 47 H 4.896594 6.872484 5.984038 4.909724 4.823195 48 H 3.556809 5.130753 4.542068 4.415785 4.737553 46 47 48 46 H 0.000000 47 H 1.775402 0.000000 48 H 1.774649 1.771091 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2295876 0.0722162 0.0655257 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2361650791 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-53453.chk" B after Tr= -0.000100 -0.000003 0.000015 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= 40649283. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 2033. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2822 389. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 2033. Iteration 1 A^-1*A deviation from orthogonality is 2.21D-15 for 3053 2483. Error on total polarization charges = 0.00935 SCF Done: E(RAPF) = -1794.20712089 A.U. after 5 cycles NFock= 5 Conv=0.32D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000985 0.000000724 -0.000001574 2 9 0.000000323 0.000000792 0.000000613 3 9 0.000000207 0.000000492 0.000000123 4 8 -0.000000146 0.000000254 0.000002146 5 7 0.000000320 0.000001541 0.000000439 6 7 0.000000695 -0.000001523 -0.000002101 7 7 0.000000877 -0.000000032 0.000001145 8 7 -0.000000624 -0.000000454 0.000000720 9 7 0.000000189 -0.000001824 -0.000000287 10 6 0.000001078 0.000000837 0.000002460 11 6 0.000000578 -0.000001286 -0.000000415 12 6 -0.000001549 0.000000128 0.000001170 13 6 -0.000000638 -0.000000353 -0.000000409 14 6 -0.000001042 0.000002139 0.000000016 15 6 0.000000505 0.000000087 -0.000000638 16 6 0.000001393 0.000000861 -0.000000040 17 6 0.000000266 -0.000000831 0.000000832 18 6 0.000000145 0.000000392 -0.000002145 19 6 -0.000001354 -0.000001248 -0.000001556 20 6 -0.000000336 -0.000001016 0.000000647 21 6 -0.000000112 -0.000000570 -0.000000037 22 6 -0.000000027 -0.000001310 -0.000000034 23 6 -0.000000320 -0.000000917 -0.000000946 24 6 0.000000499 -0.000001354 -0.000000049 25 6 -0.000000373 -0.000000909 -0.000000691 26 6 -0.000000742 0.000000524 0.000000787 27 6 -0.000000312 0.000000990 0.000000039 28 6 0.000000600 0.000000589 0.000000870 29 6 -0.000000748 0.000000949 0.000000350 30 6 0.000000405 0.000001164 -0.000000402 31 6 0.000001267 0.000000440 0.000001753 32 1 0.000000669 -0.000000643 0.000000502 33 1 0.000000436 -0.000000040 0.000000794 34 1 0.000000384 0.000000488 -0.000002175 35 1 -0.000000344 -0.000000202 0.000000228 36 1 0.000000105 -0.000000036 -0.000000272 37 1 -0.000000106 -0.000000609 -0.000000502 38 1 -0.000000159 -0.000001169 -0.000000641 39 1 -0.000000601 -0.000000901 -0.000000710 40 1 -0.000000559 -0.000000206 -0.000000491 41 1 0.000000303 0.000000111 -0.000000351 42 1 0.000000095 0.000001195 0.000000339 43 1 0.000000385 0.000001152 0.000000655 44 1 0.000000295 0.000000209 0.000000353 45 1 0.000000529 -0.000000470 -0.000000018 46 1 -0.000000675 0.000000196 -0.000000460 47 1 -0.000000510 0.000000829 -0.000000135 48 1 -0.000000288 0.000000819 0.000000096 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002460 RMS 0.000000843 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000002134 RMS 0.000000402 Search for a local minimum. Step number 21 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using 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= -5.85D-10 DEPred=-6.83D-10 R= 8.57D-01 Trust test= 8.57D-01 RLast= 2.80D-04 DXMaxT set to 7.08D-02 ITU= 0 0 0 0 0 0 0 0 1 0 0 1 1 -1 1 -1 1 -1 -1 1 ITU= 0 Eigenvalues --- 0.00196 0.00246 0.00314 0.00399 0.00735 Eigenvalues --- 0.00933 0.00943 0.01285 0.01404 0.01626 Eigenvalues --- 0.01792 0.01875 0.02044 0.02067 0.02080 Eigenvalues --- 0.02128 0.02137 0.02170 0.02173 0.02178 Eigenvalues --- 0.02185 0.02202 0.02209 0.02210 0.02228 Eigenvalues --- 0.02235 0.02254 0.02260 0.02296 0.02422 Eigenvalues --- 0.02439 0.02486 0.03095 0.04449 0.04646 Eigenvalues --- 0.04819 0.05107 0.05448 0.05563 0.05598 Eigenvalues --- 0.05715 0.05935 0.06038 0.06595 0.07063 Eigenvalues --- 0.07323 0.08395 0.08448 0.09650 0.12673 Eigenvalues --- 0.15257 0.15499 0.15774 0.15936 0.15957 Eigenvalues --- 0.15998 0.16000 0.16002 0.16004 0.16009 Eigenvalues --- 0.16020 0.16037 0.16227 0.16832 0.18380 Eigenvalues --- 0.19000 0.19566 0.20708 0.22030 0.22124 Eigenvalues --- 0.22766 0.22891 0.23135 0.23341 0.23810 Eigenvalues --- 0.24076 0.24435 0.24665 0.24968 0.24991 Eigenvalues --- 0.25048 0.25252 0.25624 0.25803 0.26577 Eigenvalues --- 0.27319 0.27616 0.29181 0.29419 0.30741 Eigenvalues --- 0.31681 0.33555 0.34210 0.34453 0.34537 Eigenvalues --- 0.34576 0.34608 0.34728 0.34806 0.35327 Eigenvalues --- 0.35414 0.35449 0.35486 0.35490 0.35507 Eigenvalues --- 0.35672 0.35855 0.35955 0.36295 0.36516 Eigenvalues --- 0.39441 0.40208 0.40940 0.41692 0.42309 Eigenvalues --- 0.42884 0.43469 0.45350 0.45598 0.46527 Eigenvalues --- 0.46666 0.46792 0.46906 0.47525 0.47735 Eigenvalues --- 0.47879 0.48037 0.50234 0.51252 0.52144 Eigenvalues --- 0.52359 0.53937 0.54419 0.56463 0.59179 Eigenvalues --- 0.62722 0.67511 1.26054 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 21 20 19 18 17 16 15 14 13 12 RFO step: Lambda=-1.60641883D-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= 1.95529521D-03 Quartic linear search produced a step of -0.16088. Iteration 1 RMS(Cart)= 0.00004453 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28399 -0.00000 0.00000 -0.00000 0.00000 3.28399 R2 3.24078 0.00000 0.00000 0.00000 0.00000 3.24078 R3 2.56039 0.00000 -0.00000 0.00000 0.00000 2.56040 R4 2.54003 0.00000 0.00000 -0.00000 0.00000 2.54003 R5 2.65202 -0.00000 0.00000 -0.00000 -0.00000 2.65202 R6 1.84701 -0.00000 0.00000 -0.00001 -0.00000 1.84701 R7 2.55187 -0.00000 0.00000 -0.00000 -0.00000 2.55187 R8 2.54376 -0.00000 -0.00000 0.00000 -0.00000 2.54376 R9 2.73197 0.00000 0.00000 0.00000 0.00000 2.73198 R10 2.49770 0.00000 -0.00000 0.00000 0.00000 2.49770 R11 2.56659 0.00000 0.00000 0.00000 0.00000 2.56659 R12 2.49785 0.00000 0.00000 0.00000 0.00000 2.49785 R13 2.46561 0.00000 -0.00000 0.00000 0.00000 2.46561 R14 2.60520 -0.00000 0.00000 -0.00000 -0.00000 2.60519 R15 2.19787 0.00000 -0.00000 0.00000 0.00000 2.19787 R16 2.04441 0.00000 0.00000 0.00000 0.00000 2.04441 R17 2.04293 -0.00000 0.00000 -0.00000 -0.00000 2.04293 R18 2.93706 -0.00000 -0.00000 -0.00000 -0.00000 2.93706 R19 2.06209 0.00000 0.00000 -0.00000 -0.00000 2.06209 R20 2.06233 -0.00000 0.00000 -0.00000 -0.00000 2.06233 R21 2.95973 -0.00000 0.00000 -0.00000 -0.00000 2.95973 R22 2.88182 -0.00000 -0.00000 -0.00000 -0.00000 2.88182 R23 2.89966 0.00000 -0.00000 0.00000 0.00000 2.89967 R24 2.84265 -0.00000 -0.00000 -0.00000 -0.00000 2.84265 R25 2.06638 -0.00000 0.00000 -0.00000 -0.00000 2.06638 R26 2.06435 -0.00000 -0.00000 -0.00000 -0.00000 2.06435 R27 2.06555 0.00000 0.00000 -0.00000 0.00000 2.06555 R28 2.06492 -0.00000 -0.00000 -0.00000 -0.00000 2.06492 R29 2.59246 0.00000 -0.00000 0.00000 0.00000 2.59246 R30 2.04197 -0.00000 -0.00000 -0.00000 -0.00000 2.04197 R31 2.77702 0.00000 -0.00000 0.00000 0.00000 2.77702 R32 2.70086 -0.00000 0.00000 -0.00000 -0.00000 2.70086 R33 2.65142 0.00000 -0.00000 0.00000 0.00000 2.65142 R34 2.65026 0.00000 0.00000 0.00000 0.00000 2.65026 R35 2.61765 0.00000 0.00000 -0.00000 0.00000 2.61765 R36 2.05050 -0.00000 0.00000 0.00000 0.00000 2.05050 R37 2.65080 0.00000 -0.00000 0.00000 0.00000 2.65080 R38 2.04971 -0.00000 -0.00000 -0.00000 -0.00000 2.04971 R39 2.64892 -0.00000 0.00000 -0.00000 0.00000 2.64892 R40 2.61958 0.00000 -0.00000 0.00000 0.00000 2.61958 R41 2.04993 -0.00000 -0.00000 -0.00000 -0.00000 2.04993 R42 2.04882 -0.00000 0.00000 0.00000 0.00000 2.04882 R43 2.63789 0.00000 0.00000 0.00000 0.00000 2.63789 R44 2.63944 -0.00000 0.00000 -0.00000 -0.00000 2.63943 R45 2.62049 -0.00000 -0.00000 -0.00000 -0.00000 2.62049 R46 2.04610 0.00000 -0.00000 0.00000 0.00000 2.04610 R47 2.61997 0.00000 -0.00000 0.00000 0.00000 2.61997 R48 2.62934 -0.00000 0.00000 -0.00000 -0.00000 2.62934 R49 2.04877 0.00000 -0.00000 0.00000 0.00000 2.04877 R50 2.61846 0.00000 0.00000 0.00000 0.00000 2.61846 R51 2.04931 -0.00000 0.00000 -0.00000 -0.00000 2.04931 A1 1.56409 -0.00000 -0.00000 -0.00000 -0.00000 1.56409 A2 1.85757 0.00000 -0.00000 0.00001 0.00000 1.85757 A3 1.91338 -0.00000 -0.00000 -0.00000 -0.00000 1.91338 A4 2.11061 -0.00000 0.00000 -0.00000 -0.00000 2.11061 A5 2.25877 0.00000 -0.00000 0.00000 0.00000 2.25877 A6 1.78733 0.00000 0.00000 0.00000 0.00000 1.78733 A7 1.78476 0.00000 0.00000 0.00000 0.00000 1.78476 A8 1.96107 0.00000 0.00000 -0.00000 -0.00000 1.96107 A9 2.01072 -0.00000 -0.00000 -0.00000 -0.00000 2.01072 A10 2.12131 0.00000 0.00000 0.00000 0.00000 2.12132 A11 2.15113 0.00000 -0.00000 0.00000 0.00000 2.15113 A12 1.92858 0.00000 0.00000 -0.00000 0.00000 1.92858 A13 2.14607 -0.00000 -0.00000 -0.00000 -0.00000 2.14607 A14 2.20848 0.00000 -0.00000 0.00000 0.00000 2.20848 A15 1.96940 -0.00000 0.00000 -0.00000 -0.00000 1.96940 A16 1.89858 0.00000 -0.00000 0.00000 0.00000 1.89858 A17 1.85784 0.00000 -0.00000 0.00000 0.00000 1.85784 A18 1.92834 0.00000 -0.00000 0.00000 0.00000 1.92834 A19 1.91199 -0.00000 0.00000 -0.00001 -0.00000 1.91199 A20 1.89515 0.00000 -0.00000 0.00000 0.00000 1.89515 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Maximum Force 0.000002 0.000002 NO RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000278 0.000006 NO RMS Displacement 0.000045 0.000004 NO Predicted change in Energy=-1.572650D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965010 7.977797 6.696177 2 9 0 -2.000545 10.814037 2.790452 3 9 0 2.384593 9.355863 -0.047433 4 8 0 1.084287 8.430095 4.473322 5 7 0 1.112240 11.209732 5.093611 6 7 0 2.117141 10.937259 5.953549 7 7 0 2.694582 12.634697 4.573015 8 7 0 -0.488046 7.380432 6.491702 9 7 0 3.764722 4.202472 11.976116 10 6 0 3.038871 11.816497 5.600960 11 6 0 1.474395 12.219274 4.280194 12 6 0 -0.110557 10.438695 5.111386 13 6 0 -0.053992 9.196421 4.179096 14 6 0 -1.351652 8.342120 4.377335 15 6 0 -1.365915 7.116384 3.454369 16 6 0 -1.473553 7.894171 5.808173 17 6 0 -2.183217 7.277911 8.052645 18 6 0 -0.863219 7.031633 7.771604 19 6 0 2.980866 4.684909 11.265101 20 6 0 0.124507 6.436283 8.682371 21 6 0 -0.109853 6.366548 10.063973 22 6 0 0.820450 5.791090 10.913780 23 6 0 2.016710 5.277024 10.391879 24 6 0 2.266432 5.348606 9.014416 25 6 0 1.326449 5.923449 8.173226 26 6 0 0.067780 9.647526 2.727448 27 6 0 1.184460 9.289975 1.969986 28 6 0 1.297016 9.716440 0.655300 29 6 0 0.330572 10.498854 0.042116 30 6 0 -0.788103 10.862853 0.785101 31 6 0 -0.898392 10.436318 2.098825 32 1 0 3.991845 11.872378 6.110008 33 1 0 0.826332 12.616721 3.511585 34 1 0 0.907649 7.989443 5.327677 35 1 0 -2.211407 8.975241 4.141373 36 1 0 -2.733413 7.070007 8.959108 37 1 0 -1.019852 6.780928 10.485376 38 1 0 0.631551 5.744493 11.980850 39 1 0 3.191776 4.951551 8.610894 40 1 0 1.515273 5.972379 7.106726 41 1 0 1.959308 8.679491 2.416378 42 1 0 0.452559 10.813414 -0.988214 43 1 0 -1.576559 11.472912 0.358257 44 1 0 -0.940303 11.089416 4.830625 45 1 0 -0.256485 10.114570 6.143211 46 1 0 -0.483932 6.497381 3.634071 47 1 0 -2.259259 6.513447 3.636414 48 1 0 -1.368460 7.423876 2.405820 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.922311 0.000000 3 F 8.717430 5.423034 0.000000 4 O 4.641386 4.246343 4.794274 0.000000 5 N 5.444041 3.892370 5.611243 2.848144 0.000000 6 N 5.927746 5.193814 6.211612 3.089293 1.350393 7 N 7.630564 5.341961 5.674097 4.503517 2.192112 8 N 2.556170 5.270347 7.410443 2.765481 4.379396 9 N 9.349873 12.701477 13.154007 9.019392 10.173800 10 C 7.209833 5.856585 6.195736 4.069359 2.082660 11 C 6.598137 4.033514 5.268390 3.814100 1.346098 12 C 4.088457 3.016567 5.831956 2.422654 1.445699 13 C 4.036677 2.886881 4.882178 1.403391 2.499971 14 C 2.848278 3.008261 5.879266 2.439417 3.847988 15 C 3.715974 3.810011 5.598588 2.961012 5.058049 16 C 1.737811 4.232019 7.163097 2.934551 4.264958 17 C 1.714948 6.342574 9.528590 4.981532 5.922426 18 C 2.543481 6.357042 8.779958 4.077639 5.341404 19 C 8.189726 11.584488 12.253439 7.984465 9.173460 20 C 3.983258 7.641681 9.478470 4.755266 6.053150 21 C 4.700010 8.732639 10.835072 6.077794 7.046590 22 C 6.074501 9.958739 11.631953 6.965160 7.957461 23 C 6.765347 10.226365 11.213897 6.770567 8.005419 24 C 6.297211 9.317498 9.909044 5.613784 7.145464 25 C 4.981831 7.997562 8.971085 4.475623 6.121658 26 C 5.266557 2.375434 3.626658 2.358708 3.021608 27 C 6.424702 3.624940 2.348326 2.648796 3.667113 28 C 7.594731 4.078910 1.344125 4.034505 4.686435 29 C 7.841755 3.617568 2.352329 4.948075 5.160809 30 C 6.928441 2.343892 3.609727 4.798660 4.721746 31 C 5.608109 1.354903 4.068389 3.687030 3.689113 32 H 7.994322 6.931686 6.843258 4.793949 3.124786 33 H 6.784947 3.429422 5.072275 4.303408 2.136392 34 H 4.107361 4.782619 5.739362 0.977393 3.235260 35 H 2.844264 2.291424 6.230102 3.356929 4.116592 36 H 2.449199 7.253080 10.608340 6.045407 6.846052 37 H 4.424270 8.742974 11.364884 6.579662 7.295975 38 H 6.771311 10.820888 12.680486 7.986263 8.805336 39 H 7.122522 9.757382 9.747622 5.801834 7.473993 40 H 4.925767 7.377863 7.961512 3.627800 5.625383 41 H 6.561857 4.514051 2.590118 2.249195 3.779844 42 H 8.875267 4.505112 2.596590 5.992301 6.130322 43 H 7.369726 2.555279 4.509679 5.768241 5.451833 44 H 4.154743 2.315654 6.152689 3.361342 2.072817 45 H 3.493948 3.843435 6.773108 2.724638 2.043146 46 H 4.209973 4.652454 5.472917 2.626602 5.185004 47 H 3.464760 4.390634 6.573843 3.943762 5.962006 48 H 4.611178 3.469966 4.882257 3.361995 5.264104 6 7 8 9 10 6 N 0.000000 7 N 2.262876 0.000000 8 N 4.441580 6.435665 0.000000 9 N 9.183855 11.271802 7.633103 0.000000 10 C 1.321727 1.358182 5.736831 9.957049 0.000000 11 C 2.203815 1.321808 5.670656 11.346449 2.086680 12 C 2.433197 3.602926 3.376499 10.051506 3.472307 13 C 3.300458 4.419454 2.972266 10.015768 4.295614 14 C 4.609959 5.902247 2.478146 10.052633 5.731077 15 C 5.742532 6.941958 3.172660 10.365061 6.789775 16 C 4.708992 6.432072 1.304747 8.894475 5.982436 17 C 6.024128 8.037158 2.306655 7.760794 7.340280 18 C 5.238491 7.367717 1.378610 6.862937 6.544686 19 C 8.249272 10.395437 6.487259 1.163064 9.107436 20 C 5.628130 7.868445 2.462857 5.393499 6.850935 21 C 6.538080 8.792336 3.732574 4.832375 7.715885 22 C 7.264183 9.515915 4.877801 3.510129 8.333845 23 C 7.193547 9.405001 5.090138 2.592299 8.170827 24 C 6.373714 8.543797 4.252005 3.511433 7.354043 25 C 5.539896 7.737839 2.871013 4.834139 6.654092 26 C 4.033735 4.385134 4.429252 11.351381 4.667857 27 C 4.410466 4.499265 5.185514 11.517945 4.796470 28 C 5.498586 5.081132 6.535057 12.831769 5.648349 29 C 6.191047 5.538900 7.210538 13.923296 6.322326 30 C 5.929489 5.442133 6.691980 13.795931 6.224762 31 C 4.919683 4.885074 5.366954 12.576420 5.447190 32 H 2.100819 2.150900 6.355525 9.658688 1.081856 33 H 3.232641 2.148794 6.166637 12.291542 3.146614 34 H 3.247185 5.033988 1.916720 8.167358 4.388978 35 H 5.086239 6.135687 3.322263 10.948819 6.145612 36 H 6.893250 8.925621 3.350541 7.716920 8.193019 37 H 6.903135 9.111512 4.073286 5.635857 8.104795 38 H 8.093217 10.325068 5.836140 3.492079 9.130575 39 H 6.636642 8.693814 4.891986 3.494868 7.497370 40 H 5.132456 7.224746 2.524709 5.648322 6.224339 41 H 4.199286 4.564577 4.928018 10.709425 4.598676 42 H 7.139625 6.266658 8.283674 14.924772 7.149293 43 H 6.725893 6.112002 7.453349 14.709290 6.993296 44 H 3.260686 3.958111 4.089044 10.982955 4.117752 45 H 2.519304 4.186329 2.765968 9.227447 3.748327 46 H 5.644296 6.975042 2.990962 9.638848 6.676210 47 H 6.640189 7.930162 3.470091 10.544173 7.749320 48 H 6.089307 6.953970 4.179886 11.327734 6.994898 11 12 13 14 15 11 C 0.000000 12 C 2.524562 0.000000 13 C 3.388780 1.554223 0.000000 14 C 4.798781 2.544558 1.566221 0.000000 15 C 5.898206 3.919104 2.563771 1.534437 0.000000 16 C 5.452672 2.969490 2.522876 1.504267 2.481317 17 C 7.212945 4.789309 4.818574 3.915603 4.673138 18 C 6.675777 4.387634 4.271682 3.671105 4.347230 19 C 10.383883 8.973915 8.931717 8.921168 9.263591 20 C 7.392181 5.369030 5.284856 4.934024 5.478677 21 C 8.379519 6.411747 6.530167 6.146772 6.769551 22 C 9.260327 7.492314 7.597164 7.345127 7.885392 23 C 9.265076 7.684511 7.632048 7.544231 7.934384 24 C 8.381303 6.840520 6.600785 6.599559 6.872635 25 C 7.403715 5.641568 5.345188 5.237460 5.562332 26 C 3.317149 2.518117 1.524994 2.537912 2.998429 27 C 3.741913 3.586785 2.534301 3.622930 3.665011 28 C 4.408571 4.728596 3.809565 4.770507 4.656853 29 C 4.714815 5.088783 4.354173 5.125963 5.095355 30 C 4.378864 4.399514 3.851639 4.424458 4.636258 31 C 3.683398 3.113875 2.564739 3.127734 3.616357 32 H 3.131470 4.458968 5.220916 6.634594 7.640516 33 H 1.081069 2.860231 3.594301 4.874972 5.921396 34 H 4.394302 2.661271 1.923744 2.476282 3.072558 35 H 4.912042 2.737917 2.169050 1.093480 2.154571 36 H 8.130979 5.747381 5.877877 4.951785 5.672244 37 H 8.619812 6.563981 6.821779 6.313128 7.047507 38 H 10.096201 8.353190 8.558805 8.276122 8.864132 39 H 8.632737 7.297993 6.942245 7.075431 7.214486 40 H 6.856723 5.154870 4.629045 4.613514 4.790585 41 H 4.029766 3.826514 2.725394 3.862852 3.818094 42 H 5.547676 6.136989 5.438047 6.176697 6.058995 43 H 5.024637 5.080453 4.701003 5.099552 5.348795 44 H 2.722190 1.091212 2.189399 2.814661 4.226134 45 H 3.300993 1.091336 2.177556 2.731170 4.177299 46 H 6.082152 4.225615 2.786882 2.169894 1.092406 47 H 6.849167 4.711691 3.515118 2.171810 1.093040 48 H 5.881406 4.241643 2.830944 2.174930 1.092708 16 17 18 19 20 16 C 0.000000 17 C 2.433321 0.000000 18 C 2.229695 1.371871 0.000000 19 C 7.740754 6.611451 5.699879 0.000000 20 C 3.597255 2.535839 1.469537 4.230437 0.000000 21 C 4.722832 3.029003 2.502969 3.717952 1.403073 22 C 5.979349 4.406670 3.774514 2.452440 2.424829 23 C 6.327855 5.207201 4.270653 1.429236 2.801202 24 C 5.545032 4.944350 3.764555 2.452854 2.425106 25 C 4.161398 3.763889 2.486769 3.718974 1.402459 26 C 3.865337 6.248183 5.757879 10.295881 6.765826 27 C 4.872883 7.237983 6.553768 10.527719 7.370425 28 C 6.127710 8.531070 7.906744 11.862527 8.750318 29 C 6.579260 8.992340 8.555218 12.914388 9.549919 30 C 5.874877 8.222856 7.968383 12.735876 9.099135 31 C 4.533496 6.861070 6.616158 11.495563 7.771080 32 H 6.766669 7.938158 7.054457 8.902627 7.150139 33 H 5.732911 7.627680 7.224649 11.299233 8.088721 34 H 2.431066 4.181528 3.166410 7.104307 3.778834 35 H 2.119284 4.263775 4.332875 9.803782 5.702934 36 H 3.492117 1.080562 2.215685 6.607517 2.940390 37 H 4.829222 2.742005 2.729825 4.583341 2.163139 38 H 6.866914 5.070018 4.648528 2.674752 3.408171 39 H 6.187047 5.883378 4.634019 2.675891 3.408471 40 H 3.783201 4.034600 2.687248 4.593215 2.152229 41 H 4.889329 7.133894 6.273798 9.762180 6.903704 42 H 7.643479 10.059037 9.631592 13.931785 10.620127 43 H 6.520704 8.784627 8.671305 13.631081 9.876848 44 H 3.383718 5.143328 5.012076 9.889174 6.133630 45 H 2.554149 3.924904 3.538968 8.136056 4.485787 46 H 2.767145 4.797978 4.189089 8.574527 5.085200 47 H 2.690775 4.482553 4.395139 9.433946 5.581216 48 H 3.436310 5.707168 5.403773 10.242335 6.526820 21 22 23 24 25 21 C 0.000000 22 C 1.385203 0.000000 23 C 2.411816 1.402741 0.000000 24 C 2.790073 2.427806 1.401746 0.000000 25 C 2.415414 2.790016 2.411793 1.386222 0.000000 26 C 8.038717 9.080454 9.035658 7.927216 6.716360 27 C 8.702546 9.610731 9.366146 8.144264 7.059309 28 C 10.085841 10.994176 10.725080 9.481169 8.420621 29 C 10.849311 11.857323 11.714443 10.524960 9.383020 30 C 10.333163 11.441170 11.461180 10.366230 9.135286 31 C 8.979332 10.111182 10.192688 9.150209 7.887601 32 H 7.922874 8.373532 8.107668 7.346580 6.837467 33 H 9.103565 10.068851 10.130479 9.229330 8.171958 34 H 5.108972 6.003741 5.850929 4.734168 3.541309 35 H 6.804337 8.074433 8.403725 7.546527 6.171361 36 H 2.932345 4.252800 5.275536 5.288169 4.291234 37 H 1.085076 2.133078 3.389864 3.874911 3.403886 38 H 2.147335 1.084662 2.159171 3.410175 3.874649 39 H 3.874843 3.410469 2.158384 1.084778 2.148391 40 H 3.397310 3.874184 3.395171 2.143038 1.084191 41 H 8.253293 9.046861 8.671141 7.397514 6.413858 42 H 11.926515 12.923488 12.751655 11.541528 10.421488 43 H 11.064678 12.224885 12.327781 11.278510 10.014876 44 H 7.098102 8.256953 8.570611 7.793853 6.557314 45 H 5.426006 6.527679 6.827916 6.109283 4.918550 46 H 6.442103 7.429295 7.308246 6.150797 4.920448 47 H 6.779015 7.935141 8.090053 7.124721 5.812751 48 H 7.832582 8.935474 8.935630 7.822578 6.540397 26 27 28 29 30 26 C 0.000000 27 C 1.395910 0.000000 28 C 2.410304 1.386701 0.000000 29 C 2.829280 2.430473 1.386427 0.000000 30 C 2.445868 2.787276 2.383030 1.391386 0.000000 31 C 1.396728 2.380961 2.724299 2.396730 1.385629 32 H 5.638259 5.629386 6.454766 7.218781 7.226457 33 H 3.163288 3.684022 4.097748 4.094918 3.621625 34 H 3.196219 3.611385 4.996522 5.879398 5.636228 35 H 2.765112 4.043005 5.001111 5.058355 4.105294 36 H 7.302319 8.314193 9.602145 10.032833 9.218693 37 H 8.341809 9.146922 10.517391 11.167287 10.526688 38 H 10.058676 10.634545 12.020287 12.854101 12.391845 39 H 8.150244 8.182475 9.464976 10.601086 10.584232 40 H 5.897459 6.123886 7.462341 8.473560 8.317766 41 H 2.147495 1.082750 2.148323 3.405876 3.869937 42 H 3.913246 3.406977 2.148859 1.084163 2.164794 43 H 3.413056 3.871190 3.380956 2.164690 1.084449 44 H 2.742013 3.991975 4.931937 4.989359 4.054721 45 H 3.462761 4.491334 5.717433 6.141308 5.436165 46 H 3.324118 3.653942 4.733624 5.438506 5.221733 47 H 4.007965 4.727081 5.638555 5.958999 5.404778 48 H 2.666617 3.192128 3.927459 4.234300 3.845791 31 32 33 34 35 31 C 0.000000 32 H 6.485852 0.000000 33 H 3.118448 4.162490 0.000000 34 H 4.435592 5.020109 4.971570 0.000000 35 H 2.833859 7.123851 4.783813 3.479601 0.000000 36 H 7.858933 8.741237 8.550633 5.223981 5.207012 37 H 9.149365 8.377578 9.278936 5.637165 6.817712 38 H 11.045740 9.127395 10.908433 7.027143 8.943016 39 H 9.445591 7.402188 9.505425 5.022503 8.084620 40 H 7.129629 6.475866 7.585972 2.757312 5.630154 41 H 3.369530 5.288538 4.240860 3.171406 4.523045 42 H 3.390734 8.002043 4.862079 6.933426 6.065332 43 H 2.136355 8.015568 4.126216 6.557514 4.577484 44 H 2.809097 5.155185 2.682075 3.643051 2.561349 45 H 4.107630 4.597749 3.789289 2.556652 3.021117 46 H 4.247821 7.419800 6.259242 2.651612 3.062892 47 H 4.427760 8.597273 6.840059 3.881784 2.513504 48 H 3.064313 7.889426 5.745038 3.746704 2.475769 36 37 38 39 40 36 H 0.000000 37 H 2.312867 0.000000 38 H 4.712843 2.457187 0.000000 39 H 6.302140 4.959649 4.305823 0.000000 40 H 4.763133 4.300684 4.958828 2.472908 0.000000 41 H 8.210930 8.808443 10.092387 7.334067 5.433690 42 H 11.095617 12.250396 13.925610 11.576166 9.491735 43 H 9.731316 11.175115 13.144398 11.548644 9.238892 44 H 6.034506 7.109544 9.064471 8.308905 6.115109 45 H 4.830508 5.527232 7.346033 6.681072 4.607085 46 H 5.808966 6.878081 8.454576 6.377240 4.041260 47 H 5.372677 6.965340 8.864406 7.543127 5.155862 48 H 6.703275 8.112591 9.924795 8.087712 5.702743 41 42 43 44 45 41 H 0.000000 42 H 4.291290 0.000000 43 H 4.953930 2.522943 0.000000 44 H 4.477061 5.989585 4.533649 0.000000 45 H 4.567107 7.200579 6.087149 1.772234 0.000000 46 H 3.494825 6.393017 6.056459 4.767263 4.408125 47 H 4.896585 6.872471 5.984036 4.909713 4.823196 48 H 3.556786 5.130745 4.542082 4.415788 4.737553 46 47 48 46 H 0.000000 47 H 1.775401 0.000000 48 H 1.774650 1.771091 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2295879 0.0722157 0.0655256 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2346987988 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-53453.chk" B after Tr= 0.000004 0.000014 -0.000019 Rot= 1.000000 -0.000001 0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40649283. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1509. Iteration 1 A*A^-1 deviation from orthogonality is 2.50D-15 for 3015 2545. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1509. Iteration 1 A^-1*A deviation from orthogonality is 2.51D-15 for 3053 2483. Error on total polarization charges = 0.00935 SCF Done: E(RAPF) = -1794.20712089 A.U. after 4 cycles NFock= 4 Conv=0.54D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000245 0.000000380 -0.000000485 2 9 0.000000236 0.000000840 0.000000398 3 9 0.000000009 0.000000720 0.000000107 4 8 -0.000000082 0.000000246 0.000000305 5 7 0.000000545 0.000000352 0.000000119 6 7 0.000000157 -0.000000404 0.000000155 7 7 0.000000715 -0.000000149 0.000000805 8 7 -0.000000419 -0.000000001 0.000000074 9 7 -0.000000260 -0.000001652 -0.000000756 10 6 0.000000583 -0.000000313 0.000000742 11 6 0.000000510 -0.000000270 0.000000671 12 6 -0.000000280 -0.000000028 0.000000788 13 6 -0.000000285 0.000000624 -0.000000475 14 6 -0.000000146 0.000000791 0.000000006 15 6 0.000000085 0.000000384 -0.000000329 16 6 0.000000301 0.000000217 0.000000031 17 6 0.000000062 -0.000000301 0.000000228 18 6 -0.000000031 -0.000000245 -0.000000794 19 6 -0.000000705 -0.000001442 -0.000000850 20 6 -0.000000160 -0.000000693 -0.000000054 21 6 -0.000000189 -0.000000706 -0.000000541 22 6 0.000000087 -0.000001236 -0.000000451 23 6 -0.000000363 -0.000001002 -0.000000766 24 6 -0.000000141 -0.000001052 -0.000000210 25 6 -0.000000579 -0.000000551 -0.000000503 26 6 -0.000000072 0.000000324 0.000000340 27 6 -0.000000057 0.000000674 -0.000000018 28 6 0.000000127 0.000000568 0.000000510 29 6 -0.000000062 0.000000990 0.000000369 30 6 0.000000283 0.000001075 0.000000055 31 6 0.000000393 0.000000735 0.000000803 32 1 0.000000481 -0.000000619 0.000000475 33 1 0.000000451 0.000000178 0.000000645 34 1 -0.000000039 -0.000000255 -0.000000175 35 1 0.000000022 0.000000337 0.000000165 36 1 -0.000000014 -0.000000115 -0.000000211 37 1 -0.000000136 -0.000000681 -0.000000368 38 1 -0.000000154 -0.000001232 -0.000000587 39 1 -0.000000515 -0.000000915 -0.000000659 40 1 -0.000000438 -0.000000358 -0.000000513 41 1 0.000000045 0.000000278 -0.000000150 42 1 0.000000129 0.000001153 0.000000400 43 1 0.000000305 0.000001189 0.000000577 44 1 0.000000539 0.000000332 0.000000502 45 1 0.000000499 -0.000000105 0.000000319 46 1 -0.000000476 0.000000396 -0.000000401 47 1 -0.000000468 0.000000687 -0.000000250 48 1 -0.000000246 0.000000856 -0.000000043 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001652 RMS 0.000000531 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000388 RMS 0.000000108 Search for a local minimum. Step number 22 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using 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= -1.67D-10 DEPred=-1.57D-10 R= 1.06D+00 Trust test= 1.06D+00 RLast= 1.51D-04 DXMaxT set to 7.08D-02 ITU= 0 0 0 0 0 0 0 0 0 1 0 0 1 1 -1 1 -1 1 -1 -1 ITU= 1 0 Eigenvalues --- 0.00207 0.00308 0.00315 0.00398 0.00732 Eigenvalues --- 0.00849 0.00943 0.01222 0.01391 0.01623 Eigenvalues --- 0.01792 0.01884 0.02042 0.02066 0.02075 Eigenvalues --- 0.02128 0.02135 0.02165 0.02173 0.02177 Eigenvalues --- 0.02184 0.02202 0.02209 0.02211 0.02228 Eigenvalues --- 0.02235 0.02253 0.02259 0.02294 0.02415 Eigenvalues --- 0.02441 0.02487 0.03105 0.04490 0.04643 Eigenvalues --- 0.04830 0.05083 0.05438 0.05529 0.05617 Eigenvalues --- 0.05765 0.05857 0.05962 0.06596 0.07049 Eigenvalues --- 0.07336 0.08453 0.08554 0.09711 0.12713 Eigenvalues --- 0.15138 0.15483 0.15725 0.15826 0.15941 Eigenvalues --- 0.15998 0.16000 0.16002 0.16004 0.16011 Eigenvalues --- 0.16018 0.16039 0.16183 0.16847 0.18205 Eigenvalues --- 0.19085 0.19347 0.20570 0.21965 0.22053 Eigenvalues --- 0.22310 0.22896 0.23076 0.23356 0.23840 Eigenvalues --- 0.24075 0.24440 0.24631 0.24947 0.24999 Eigenvalues --- 0.25050 0.25252 0.25698 0.25846 0.26602 Eigenvalues --- 0.27331 0.27687 0.29156 0.29426 0.30780 Eigenvalues --- 0.31792 0.33373 0.34281 0.34460 0.34527 Eigenvalues --- 0.34559 0.34618 0.34727 0.34810 0.35327 Eigenvalues --- 0.35414 0.35450 0.35479 0.35489 0.35499 Eigenvalues --- 0.35672 0.35861 0.35964 0.36314 0.36412 Eigenvalues --- 0.39508 0.40168 0.40945 0.41690 0.42321 Eigenvalues --- 0.42925 0.43669 0.45356 0.45793 0.46594 Eigenvalues --- 0.46660 0.46790 0.46880 0.47521 0.47596 Eigenvalues --- 0.47899 0.48012 0.50629 0.51307 0.52121 Eigenvalues --- 0.52546 0.54189 0.54260 0.56450 0.59251 Eigenvalues --- 0.62883 0.67455 1.25944 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 22 21 20 19 18 17 16 15 14 13 RFO step: Lambda=-1.40275542D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.07295088D-03 Quartic linear search produced a step of 0.07873. Iteration 1 RMS(Cart)= 0.00001801 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28399 -0.00000 0.00000 -0.00000 -0.00000 3.28399 R2 3.24078 0.00000 0.00000 0.00000 0.00000 3.24078 R3 2.56040 -0.00000 0.00000 -0.00000 -0.00000 2.56040 R4 2.54003 0.00000 0.00000 -0.00000 -0.00000 2.54003 R5 2.65202 0.00000 -0.00000 0.00000 0.00000 2.65202 R6 1.84701 0.00000 -0.00000 -0.00000 -0.00000 1.84700 R7 2.55187 -0.00000 -0.00000 -0.00000 -0.00000 2.55187 R8 2.54376 -0.00000 -0.00000 -0.00000 -0.00000 2.54376 R9 2.73198 0.00000 0.00000 0.00000 0.00000 2.73198 R10 2.49770 0.00000 0.00000 0.00000 0.00000 2.49770 R11 2.56659 -0.00000 0.00000 -0.00000 -0.00000 2.56659 R12 2.49785 0.00000 0.00000 0.00000 0.00000 2.49785 R13 2.46561 -0.00000 0.00000 0.00000 0.00000 2.46561 R14 2.60519 -0.00000 -0.00000 -0.00000 -0.00000 2.60519 R15 2.19787 0.00000 0.00000 0.00000 0.00000 2.19787 R16 2.04441 -0.00000 0.00000 -0.00000 -0.00000 2.04441 R17 2.04293 0.00000 -0.00000 -0.00000 -0.00000 2.04293 R18 2.93706 -0.00000 -0.00000 0.00000 0.00000 2.93706 R19 2.06209 -0.00000 -0.00000 -0.00000 -0.00000 2.06209 R20 2.06233 0.00000 -0.00000 -0.00000 -0.00000 2.06233 R21 2.95973 -0.00000 -0.00000 -0.00000 -0.00000 2.95973 R22 2.88182 -0.00000 -0.00000 -0.00000 -0.00000 2.88182 R23 2.89967 0.00000 0.00000 0.00000 0.00000 2.89967 R24 2.84265 -0.00000 -0.00000 0.00000 0.00000 2.84265 R25 2.06638 -0.00000 -0.00000 -0.00000 -0.00000 2.06638 R26 2.06435 -0.00000 -0.00000 -0.00000 -0.00000 2.06435 R27 2.06555 0.00000 0.00000 0.00000 0.00000 2.06555 R28 2.06492 -0.00000 -0.00000 -0.00000 -0.00000 2.06492 R29 2.59246 -0.00000 0.00000 0.00000 0.00000 2.59246 R30 2.04197 -0.00000 -0.00000 -0.00000 -0.00000 2.04197 R31 2.77702 0.00000 0.00000 0.00000 0.00000 2.77702 R32 2.70086 -0.00000 -0.00000 -0.00000 -0.00000 2.70086 R33 2.65142 -0.00000 0.00000 0.00000 0.00000 2.65142 R34 2.65026 -0.00000 0.00000 -0.00000 -0.00000 2.65026 R35 2.61765 0.00000 0.00000 -0.00000 0.00000 2.61765 R36 2.05050 -0.00000 0.00000 -0.00000 -0.00000 2.05050 R37 2.65080 -0.00000 0.00000 -0.00000 0.00000 2.65080 R38 2.04971 -0.00000 -0.00000 -0.00000 -0.00000 2.04971 R39 2.64892 -0.00000 0.00000 -0.00000 -0.00000 2.64891 R40 2.61958 0.00000 0.00000 0.00000 0.00000 2.61958 R41 2.04993 -0.00000 -0.00000 -0.00000 -0.00000 2.04993 R42 2.04882 0.00000 0.00000 -0.00000 -0.00000 2.04882 R43 2.63789 0.00000 0.00000 0.00000 0.00000 2.63789 R44 2.63943 -0.00000 -0.00000 -0.00000 -0.00000 2.63943 R45 2.62049 -0.00000 -0.00000 -0.00000 -0.00000 2.62049 R46 2.04610 0.00000 0.00000 0.00000 0.00000 2.04610 R47 2.61997 0.00000 0.00000 0.00000 0.00000 2.61997 R48 2.62934 -0.00000 -0.00000 -0.00000 -0.00000 2.62934 R49 2.04877 0.00000 0.00000 0.00000 0.00000 2.04877 R50 2.61846 0.00000 0.00000 0.00000 0.00000 2.61846 R51 2.04931 -0.00000 -0.00000 -0.00000 -0.00000 2.04931 A1 1.56409 -0.00000 -0.00000 -0.00000 -0.00000 1.56409 A2 1.85757 0.00000 0.00000 0.00000 0.00000 1.85758 A3 1.91338 0.00000 -0.00000 0.00000 0.00000 1.91338 A4 2.11061 -0.00000 -0.00000 -0.00000 -0.00000 2.11061 A5 2.25877 0.00000 0.00000 0.00000 0.00000 2.25878 A6 1.78733 0.00000 0.00000 0.00000 0.00000 1.78734 A7 1.78476 -0.00000 0.00000 0.00000 0.00000 1.78476 A8 1.96107 0.00000 -0.00000 0.00000 0.00000 1.96107 A9 2.01072 -0.00000 -0.00000 -0.00000 -0.00000 2.01072 A10 2.12132 0.00000 0.00000 0.00000 0.00000 2.12132 A11 2.15113 0.00000 0.00000 0.00000 0.00000 2.15113 A12 1.92858 -0.00000 0.00000 -0.00000 -0.00000 1.92858 A13 2.14607 -0.00000 -0.00000 -0.00000 -0.00000 2.14607 A14 2.20848 0.00000 0.00000 0.00000 0.00000 2.20848 A15 1.96940 -0.00000 -0.00000 -0.00000 -0.00000 1.96939 A16 1.89858 0.00000 0.00000 0.00000 0.00000 1.89858 A17 1.85784 -0.00000 0.00000 -0.00000 -0.00000 1.85784 A18 1.92834 0.00000 0.00000 0.00000 0.00000 1.92835 A19 1.91199 0.00000 -0.00000 -0.00000 -0.00000 1.91199 A20 1.89515 0.00000 0.00000 0.00000 0.00000 1.89515 A21 1.91794 -0.00000 -0.00000 -0.00000 -0.00000 1.91794 A22 1.92584 -0.00000 0.00000 -0.00000 0.00000 1.92584 A23 1.87164 0.00000 -0.00000 -0.00000 -0.00000 1.87164 A24 1.90699 0.00000 0.00000 0.00000 0.00000 1.90699 A25 1.91502 -0.00000 -0.00000 0.00000 0.00000 1.91502 A26 1.92622 0.00000 0.00000 0.00000 0.00000 1.92623 A27 1.94689 0.00000 0.00000 0.00000 0.00000 1.94689 A28 1.92833 -0.00000 -0.00000 0.00000 0.00000 1.92833 A29 1.88421 0.00000 0.00000 0.00000 0.00000 1.88421 A30 1.91082 0.00000 -0.00000 -0.00000 -0.00000 1.91082 A31 1.90224 -0.00000 -0.00000 -0.00000 -0.00000 1.90224 A32 1.89015 0.00000 0.00000 -0.00000 -0.00000 1.89015 A33 1.92430 0.00000 0.00000 0.00000 0.00000 1.92431 A34 1.92629 -0.00000 -0.00000 -0.00000 -0.00000 1.92629 A35 1.93096 -0.00000 -0.00000 -0.00000 -0.00000 1.93096 A36 1.89643 -0.00000 -0.00000 -0.00000 -0.00000 1.89643 A37 1.89567 0.00000 0.00000 0.00000 0.00000 1.89567 A38 1.88930 0.00000 -0.00000 -0.00000 -0.00000 1.88930 A39 1.98177 0.00000 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2.09417 A58 2.09597 0.00000 -0.00000 0.00000 0.00000 2.09597 A59 2.09304 -0.00000 0.00000 0.00000 0.00000 2.09304 A60 2.09057 -0.00000 -0.00000 -0.00000 -0.00000 2.09057 A61 2.09303 -0.00000 0.00000 0.00000 0.00000 2.09303 A62 2.09958 0.00000 0.00000 -0.00000 -0.00000 2.09958 A63 2.10886 0.00000 -0.00000 0.00000 0.00000 2.10886 A64 2.08274 -0.00000 -0.00000 -0.00000 -0.00000 2.08274 A65 2.09155 0.00000 0.00000 0.00000 0.00000 2.09156 A66 2.09976 0.00000 0.00000 0.00000 0.00000 2.09976 A67 2.14152 0.00000 -0.00000 -0.00000 -0.00000 2.14152 A68 2.04182 -0.00000 -0.00000 -0.00000 -0.00000 2.04182 A69 2.09510 0.00000 0.00000 0.00000 0.00000 2.09510 A70 2.08654 0.00000 0.00000 0.00000 0.00000 2.08655 A71 2.10154 -0.00000 -0.00000 -0.00000 -0.00000 2.10154 A72 2.07013 -0.00000 -0.00000 -0.00000 -0.00000 2.07013 A73 2.07623 -0.00000 0.00000 0.00000 0.00000 2.07623 A74 2.13682 0.00000 -0.00000 -0.00000 -0.00000 2.13682 A75 2.06226 -0.00000 -0.00000 0.00000 -0.00000 2.06226 A76 2.10090 0.00000 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-3.12400 D28 0.01375 -0.00000 0.00000 -0.00000 -0.00000 0.01375 D29 3.14111 -0.00000 -0.00000 0.00000 -0.00000 3.14111 D30 0.92108 0.00000 0.00000 -0.00001 -0.00001 0.92107 D31 3.03643 -0.00000 0.00000 -0.00001 -0.00001 3.03643 D32 -1.13275 0.00000 0.00000 -0.00001 -0.00001 -1.13276 D33 3.05078 -0.00000 0.00000 -0.00001 -0.00001 3.05077 D34 -1.11705 -0.00000 0.00000 -0.00001 -0.00001 -1.11706 D35 0.99695 -0.00000 0.00000 -0.00001 -0.00000 0.99694 D36 -1.14529 0.00000 0.00000 -0.00000 -0.00000 -1.14529 D37 0.97006 -0.00000 0.00000 -0.00000 -0.00000 0.97006 D38 3.08406 0.00000 0.00000 -0.00000 -0.00000 3.08406 D39 -1.05488 -0.00000 0.00000 -0.00000 -0.00000 -1.05489 D40 1.07487 -0.00000 0.00000 -0.00000 -0.00000 1.07487 D41 3.13880 -0.00000 0.00000 -0.00000 -0.00000 3.13880 D42 3.11775 0.00000 0.00000 -0.00000 0.00000 3.11775 D43 -1.03568 0.00000 0.00000 -0.00000 -0.00000 -1.03569 D44 1.02825 0.00000 0.00000 0.00000 0.00000 1.02825 D45 1.01057 -0.00000 0.00000 -0.00000 -0.00000 1.01057 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-3.12829 0.00000 -0.00000 0.00000 0.00000 -3.12829 D102 0.01275 0.00000 -0.00000 0.00000 0.00000 0.01275 D103 0.00008 -0.00000 -0.00000 -0.00000 -0.00000 0.00008 D104 3.14111 -0.00000 0.00000 -0.00000 -0.00000 3.14111 D105 -0.01083 -0.00000 0.00000 -0.00000 -0.00000 -0.01083 D106 3.12856 0.00000 0.00000 -0.00000 0.00000 3.12856 D107 -3.13885 0.00000 0.00000 -0.00000 -0.00000 -3.13886 D108 0.00053 0.00000 0.00000 0.00000 0.00000 0.00054 D109 3.14109 -0.00000 0.00000 -0.00000 -0.00000 3.14109 D110 -0.00063 -0.00000 -0.00000 -0.00000 -0.00000 -0.00063 D111 0.00006 -0.00000 -0.00000 -0.00000 -0.00000 0.00006 D112 3.14153 -0.00000 -0.00000 -0.00000 -0.00000 3.14153 D113 -3.14116 0.00000 0.00000 0.00000 0.00000 -3.14116 D114 0.00016 0.00000 -0.00000 0.00000 0.00000 0.00016 D115 0.00055 0.00000 0.00000 0.00000 0.00000 0.00055 D116 -3.14131 0.00000 0.00000 0.00000 0.00000 -3.14131 D117 0.00006 -0.00000 -0.00000 -0.00000 -0.00000 0.00006 D118 -3.14080 -0.00000 -0.00000 -0.00000 -0.00000 -3.14080 D119 -3.14126 0.00000 -0.00000 0.00000 0.00000 -3.14126 D120 0.00106 0.00000 -0.00000 0.00000 0.00000 0.00106 D121 3.13881 0.00000 0.00000 0.00000 0.00000 3.13882 D122 -0.00061 -0.00000 -0.00000 -0.00000 -0.00000 -0.00061 D123 -0.00350 0.00000 0.00000 0.00000 0.00000 -0.00349 D124 3.14026 -0.00000 -0.00000 -0.00000 -0.00000 3.14026 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000089 0.000006 NO RMS Displacement 0.000018 0.000004 NO Predicted change in Energy=-2.213995D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965011 7.977789 6.696175 2 9 0 -2.000548 10.814047 2.790453 3 9 0 2.384581 9.355858 -0.047438 4 8 0 1.084285 8.430103 4.473321 5 7 0 1.112245 11.209729 5.093610 6 7 0 2.117129 10.937265 5.953571 7 7 0 2.694609 12.634668 4.573010 8 7 0 -0.488044 7.380437 6.491704 9 7 0 3.764726 4.202483 11.976121 10 6 0 3.038872 11.816488 5.600981 11 6 0 1.474424 12.219248 4.280176 12 6 0 -0.110559 10.438701 5.111384 13 6 0 -0.053997 9.196426 4.179094 14 6 0 -1.351654 8.342124 4.377336 15 6 0 -1.365919 7.116387 3.454370 16 6 0 -1.473552 7.894173 5.808175 17 6 0 -2.183217 7.277902 8.052642 18 6 0 -0.863218 7.031631 7.771604 19 6 0 2.980869 4.684917 11.265105 20 6 0 0.124509 6.436283 8.682372 21 6 0 -0.109862 6.366529 10.063972 22 6 0 0.820442 5.791072 10.913779 23 6 0 2.016713 5.277029 10.391882 24 6 0 2.266446 5.348631 9.014422 25 6 0 1.326462 5.923472 8.173231 26 6 0 0.067774 9.647529 2.727446 27 6 0 1.184452 9.289975 1.969982 28 6 0 1.297006 9.716439 0.655295 29 6 0 0.330562 10.498854 0.042112 30 6 0 -0.788110 10.862858 0.785099 31 6 0 -0.898397 10.436324 2.098824 32 1 0 3.991838 11.872371 6.110044 33 1 0 0.826379 12.616683 3.511545 34 1 0 0.907647 7.989446 5.327673 35 1 0 -2.211412 8.975241 4.141376 36 1 0 -2.733414 7.069996 8.959104 37 1 0 -1.019870 6.780891 10.485372 38 1 0 0.631535 5.744460 11.980847 39 1 0 3.191798 4.951594 8.610903 40 1 0 1.515293 5.972418 7.106734 41 1 0 1.959300 8.679489 2.416372 42 1 0 0.452548 10.813413 -0.988218 43 1 0 -1.576565 11.472918 0.358256 44 1 0 -0.940300 11.089428 4.830623 45 1 0 -0.256486 10.114576 6.143208 46 1 0 -0.483939 6.497381 3.634073 47 1 0 -2.259266 6.513454 3.636414 48 1 0 -1.368462 7.423879 2.405822 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.922318 0.000000 3 F 8.717427 5.423034 0.000000 4 O 4.641386 4.246342 4.794273 0.000000 5 N 5.444048 3.892374 5.611243 2.848132 0.000000 6 N 5.927740 5.193819 6.211641 3.089299 1.350393 7 N 7.630573 5.341973 5.674086 4.503493 2.192111 8 N 2.556170 5.270352 7.410442 2.765481 4.379391 9 N 9.349873 12.701483 13.154013 9.019399 10.173795 10 C 7.209831 5.856595 6.195759 4.069352 2.082660 11 C 6.598152 4.033522 5.268362 3.814070 1.346097 12 C 4.088465 3.016565 5.831957 2.422652 1.445700 13 C 4.036678 2.886881 4.882178 1.403391 2.499969 14 C 2.848276 3.008266 5.879263 2.439416 3.847987 15 C 3.715966 3.810016 5.598584 2.961015 5.058048 16 C 1.737810 4.232024 7.163094 2.934550 4.264957 17 C 1.714949 6.342581 9.528588 4.981534 5.922433 18 C 2.543481 6.357047 8.779957 4.077641 5.341404 19 C 8.189727 11.584493 12.253444 7.984472 9.173455 20 C 3.983259 7.641688 9.478472 4.755271 6.053150 21 C 4.700010 8.732651 10.835080 6.077804 7.046604 22 C 6.074502 9.958749 11.631961 6.965171 7.957472 23 C 6.765348 10.226372 11.213901 6.770573 8.005416 24 C 6.297212 9.317499 9.909043 5.613784 7.145447 25 C 4.981833 7.997564 8.971082 4.475622 6.121640 26 C 5.266557 2.375434 3.626658 2.358707 3.021609 27 C 6.424700 3.624940 2.348326 2.648796 3.667113 28 C 7.594730 4.078909 1.344125 4.034505 4.686437 29 C 7.841755 3.617567 2.352329 4.948074 5.160814 30 C 6.928444 2.343892 3.609727 4.798660 4.721751 31 C 5.608112 1.354903 4.068389 3.687029 3.689116 32 H 7.994314 6.931697 6.843296 4.793948 3.124786 33 H 6.784971 3.429429 5.072212 4.303368 2.136391 34 H 4.107361 4.782620 5.739358 0.977393 3.235253 35 H 2.844261 2.291433 6.230103 3.356930 4.116597 36 H 2.449199 7.253087 10.608339 6.045409 6.846059 37 H 4.424269 8.742990 11.364895 6.579676 7.296000 38 H 6.771312 10.820902 12.680498 7.986276 8.805355 39 H 7.122524 9.757379 9.747616 5.801829 7.473964 40 H 4.925768 7.377858 7.961502 3.627788 5.625348 41 H 6.561854 4.514052 2.590116 2.249196 3.779844 42 H 8.875267 4.505112 2.596591 5.992301 6.130326 43 H 7.369730 2.555279 4.509679 5.768240 5.451838 44 H 4.154760 2.315654 6.152689 3.361341 2.072818 45 H 3.493958 3.843434 6.773108 2.724636 2.043145 46 H 4.209963 4.652462 5.472918 2.626610 5.185005 47 H 3.464749 4.390636 6.573838 3.943765 5.962004 48 H 4.611173 3.469972 4.882249 3.361994 5.264102 6 7 8 9 10 6 N 0.000000 7 N 2.262875 0.000000 8 N 4.441569 6.435651 0.000000 9 N 9.183844 11.271776 7.633104 0.000000 10 C 1.321727 1.358182 5.736817 9.957025 0.000000 11 C 2.203814 1.321808 5.670646 11.346434 2.086681 12 C 2.433195 3.602927 3.376501 10.051511 3.472307 13 C 3.300466 4.419447 2.972268 10.015775 4.295617 14 C 4.609960 5.902243 2.478148 10.052637 5.731076 15 C 5.742537 6.941950 3.172662 10.365066 6.789776 16 C 4.708985 6.432067 1.304747 8.894476 5.982428 17 C 6.024120 8.037162 2.306655 7.760794 7.340274 18 C 5.238481 7.367710 1.378610 6.862938 6.544674 19 C 8.249261 10.395414 6.487260 1.163064 9.107413 20 C 5.628120 7.868433 2.462859 5.393499 6.850919 21 C 6.538082 8.792342 3.732577 4.832374 7.715884 22 C 7.264184 9.515916 4.877803 3.510128 8.333840 23 C 7.193537 9.404981 5.090139 2.592299 8.170806 24 C 6.373691 8.543757 4.252006 3.511433 7.354005 25 C 5.539872 7.737802 2.871013 4.834140 6.654056 26 C 4.033752 4.385130 4.429253 11.351387 4.667870 27 C 4.410491 4.499255 5.185513 11.517952 4.796487 28 C 5.498613 5.081127 6.535057 12.831775 5.648372 29 C 6.191071 5.538904 7.210539 13.923302 6.322351 30 C 5.929506 5.442142 6.691983 13.795937 6.224782 31 C 4.919696 4.885079 5.366957 12.576426 5.447204 32 H 2.100819 2.150900 6.355507 9.658655 1.081856 33 H 3.232641 2.148794 6.166630 12.291529 3.146614 34 H 3.247188 5.033968 1.916720 8.167365 4.388970 35 H 5.086241 6.135695 3.322264 10.948821 6.145617 36 H 6.893241 8.925628 3.350541 7.716920 8.193013 37 H 6.903147 9.111536 4.073289 5.635857 8.104807 38 H 8.093224 10.325081 5.836143 3.492077 9.130580 39 H 6.636610 8.693756 4.891985 3.494869 7.497318 40 H 5.132417 7.224688 2.524705 5.648323 6.224286 41 H 4.199314 4.564560 4.928018 10.709433 4.598692 42 H 7.139650 6.266663 8.283675 14.924778 7.149320 43 H 6.725908 6.112016 7.453352 14.709296 6.993315 44 H 3.260680 3.958118 4.089051 10.982961 4.117752 45 H 2.519291 4.186329 2.765969 9.227452 3.748319 46 H 5.644307 6.975032 2.990963 9.638852 6.676213 47 H 6.640192 7.930154 3.470096 10.544182 7.749319 48 H 6.089314 6.953961 4.179887 11.327738 6.994901 11 12 13 14 15 11 C 0.000000 12 C 2.524565 0.000000 13 C 3.388767 1.554224 0.000000 14 C 4.798776 2.544559 1.566220 0.000000 15 C 5.898194 3.919106 2.563772 1.534438 0.000000 16 C 5.452671 2.969493 2.522876 1.504267 2.481317 17 C 7.212957 4.789318 4.818578 3.915603 4.673133 18 C 6.675778 4.387641 4.271686 3.671106 4.347229 19 C 10.383870 8.973921 8.931723 8.921171 9.263595 20 C 7.392177 5.369038 5.284862 4.934027 5.478679 21 C 8.379533 6.411764 6.530178 6.146776 6.769550 22 C 9.260336 7.492330 7.597175 7.345132 7.885393 23 C 9.265065 7.684517 7.632054 7.544234 7.934388 24 C 8.381274 6.840517 6.600786 6.599562 6.872642 25 C 7.403687 5.641563 5.345188 5.237462 5.562339 26 C 3.317134 2.518118 1.524994 2.537912 2.998428 27 C 3.741887 3.586786 2.534302 3.622928 3.665008 28 C 4.408548 4.728597 3.809565 4.770506 4.656850 29 C 4.714802 5.088784 4.354173 5.125963 5.095354 30 C 4.378860 4.399514 3.851638 4.424460 4.636260 31 C 3.683394 3.113874 2.564738 3.127736 3.616360 32 H 3.131471 4.458967 5.220922 6.634593 7.640520 33 H 1.081069 2.860234 3.594279 4.874964 5.921376 34 H 4.394281 2.661273 1.923745 2.476280 3.072556 35 H 4.912050 2.737921 2.169051 1.093480 2.154571 36 H 8.130995 5.747390 5.877880 4.951785 5.672239 37 H 8.619843 6.564006 6.821793 6.313132 7.047503 38 H 10.096221 8.353211 8.558818 8.276127 8.864131 39 H 8.632692 7.297982 6.942241 7.075432 7.214496 40 H 6.856675 5.154852 4.629036 4.613513 4.790596 41 H 4.029735 3.826517 2.725395 3.862850 3.818090 42 H 5.547665 6.136990 5.438047 6.176697 6.058994 43 H 5.024639 5.080453 4.701003 5.099555 5.348799 44 H 2.722202 1.091211 2.189401 2.814669 4.226142 45 H 3.300997 1.091336 2.177555 2.731170 4.177300 46 H 6.082138 4.225621 2.786888 2.169895 1.092406 47 H 6.849157 4.711692 3.515117 2.171809 1.093040 48 H 5.881392 4.241643 2.830942 2.174931 1.092708 16 17 18 19 20 16 C 0.000000 17 C 2.433321 0.000000 18 C 2.229695 1.371871 0.000000 19 C 7.740755 6.611451 5.699880 0.000000 20 C 3.597256 2.535839 1.469538 4.230436 0.000000 21 C 4.722834 3.029001 2.502970 3.717951 1.403073 22 C 5.979351 4.406669 3.774515 2.452439 2.424830 23 C 6.327856 5.207201 4.270654 1.429235 2.801202 24 C 5.545033 4.944351 3.764556 2.452854 2.425106 25 C 4.161398 3.763890 2.486769 3.718974 1.402459 26 C 3.865337 6.248185 5.757881 10.295887 6.765831 27 C 4.872881 7.237983 6.553769 10.527725 7.370429 28 C 6.127708 8.531071 7.906744 11.862532 8.750322 29 C 6.579260 8.992342 8.555220 12.914394 9.549923 30 C 5.874879 8.222860 7.968386 12.735882 9.099140 31 C 4.533499 6.861075 6.616162 11.495569 7.771085 32 H 6.766659 7.938145 7.054439 8.902596 7.150116 33 H 5.732912 7.627701 7.224655 11.299223 8.088721 34 H 2.431063 4.181531 3.166413 7.104313 3.778840 35 H 2.119283 4.263773 4.332874 9.803784 5.702936 36 H 3.492117 1.080562 2.215686 6.607517 2.940390 37 H 4.829224 2.742001 2.729826 4.583340 2.163139 38 H 6.866917 5.070016 4.648529 2.674751 3.408171 39 H 6.187047 5.883380 4.634019 2.675892 3.408471 40 H 3.783199 4.034601 2.687247 4.593215 2.152228 41 H 4.889327 7.133894 6.273799 9.762187 6.903708 42 H 7.643479 10.059039 9.631593 13.931791 10.620131 43 H 6.520708 8.784633 8.671310 13.631087 9.876854 44 H 3.383728 5.143344 5.012088 9.889181 6.133640 45 H 2.554151 3.924915 3.538975 8.136062 4.485794 46 H 2.767143 4.797970 4.189085 8.574530 5.085200 47 H 2.690776 4.482548 4.395139 9.433954 5.581221 48 H 3.436310 5.707164 5.403771 10.242338 6.526821 21 22 23 24 25 21 C 0.000000 22 C 1.385203 0.000000 23 C 2.411816 1.402741 0.000000 24 C 2.790074 2.427806 1.401745 0.000000 25 C 2.415414 2.790016 2.411793 1.386223 0.000000 26 C 8.038727 9.080464 9.035664 7.927216 6.716359 27 C 8.702555 9.610741 9.366152 8.144264 7.059307 28 C 10.085850 10.994185 10.725085 9.481168 8.420619 29 C 10.849321 11.857333 11.714448 10.524960 9.383019 30 C 10.333173 11.441180 11.461186 10.366232 9.135286 31 C 8.979343 10.111192 10.192693 9.150210 7.887601 32 H 7.922865 8.373519 8.107638 7.346535 6.837425 33 H 9.103585 10.068866 10.130472 9.229302 8.171932 34 H 5.108984 6.003752 5.850936 4.734169 3.541308 35 H 6.804339 8.074436 8.403727 7.546528 6.171362 36 H 2.932341 4.252798 5.275537 5.288171 4.291236 37 H 1.085076 2.133078 3.389864 3.874911 3.403886 38 H 2.147335 1.084662 2.159171 3.410175 3.874649 39 H 3.874843 3.410469 2.158384 1.084778 2.148391 40 H 3.397309 3.874184 3.395171 2.143039 1.084191 41 H 8.253303 9.046871 8.671147 7.397514 6.413856 42 H 11.926525 12.923498 12.751660 11.541528 10.421488 43 H 11.064689 12.224896 12.327787 11.278512 10.014877 44 H 7.098123 8.256971 8.570619 7.793853 6.557312 45 H 5.426025 6.527695 6.827923 6.109279 4.918544 46 H 6.442100 7.429293 7.308248 6.150804 4.920455 47 H 6.779014 7.935142 8.090061 7.124735 5.812765 48 H 7.832581 8.935474 8.935632 7.822583 6.540401 26 27 28 29 30 26 C 0.000000 27 C 1.395910 0.000000 28 C 2.410305 1.386701 0.000000 29 C 2.829280 2.430473 1.386428 0.000000 30 C 2.445868 2.787275 2.383030 1.391386 0.000000 31 C 1.396727 2.380960 2.724299 2.396730 1.385629 32 H 5.638277 5.629414 6.454800 7.218814 7.226483 33 H 3.163253 3.683968 4.097691 4.094874 3.621599 34 H 3.196218 3.611383 4.996520 5.879397 5.636227 35 H 2.765114 4.043006 5.001113 5.058358 4.105299 36 H 7.302322 8.314193 9.602145 10.032834 9.218697 37 H 8.341823 9.146935 10.517403 11.167301 10.526703 38 H 10.058689 10.634558 12.020299 12.854114 12.391858 39 H 8.150240 8.182471 9.464971 10.601082 10.584229 40 H 5.897450 6.123877 7.462332 8.473552 8.317760 41 H 2.147496 1.082750 2.148322 3.405875 3.869937 42 H 3.913246 3.406977 2.148860 1.084163 2.164793 43 H 3.413056 3.871190 3.380956 2.164689 1.084449 44 H 2.742014 3.991975 4.931937 4.989359 4.054720 45 H 3.462761 4.491335 5.717433 6.141308 5.436164 46 H 3.324124 3.653945 4.733627 5.438510 5.221740 47 H 4.007963 4.727077 5.638550 5.958996 5.404777 48 H 2.666615 3.192121 3.927453 4.234298 3.845793 31 32 33 34 35 31 C 0.000000 32 H 6.485870 0.000000 33 H 3.118428 4.162490 0.000000 34 H 4.435591 5.020104 4.971543 0.000000 35 H 2.833865 7.123855 4.783822 3.479601 0.000000 36 H 7.858937 8.741222 8.550658 5.223984 5.207010 37 H 9.149379 8.377582 9.278975 5.637180 6.817715 38 H 11.045753 9.127391 10.908460 7.027157 8.943019 39 H 9.445588 7.402129 9.505380 5.022499 8.084620 40 H 7.129622 6.475810 7.585924 2.757299 5.630153 41 H 3.369530 5.288565 4.240803 3.171404 4.523046 42 H 3.390734 8.002081 4.862037 6.933425 6.065335 43 H 2.136356 8.015593 4.126205 6.557514 4.577490 44 H 2.809097 5.155182 2.682094 3.643055 2.561361 45 H 4.107629 4.597738 3.789299 2.556655 3.021117 46 H 4.247828 7.419807 6.259218 2.651613 3.062893 47 H 4.427760 8.597275 6.840044 3.881784 2.513498 48 H 3.064316 7.889433 5.745012 3.746699 2.475770 36 37 38 39 40 36 H 0.000000 37 H 2.312857 0.000000 38 H 4.712839 2.457188 0.000000 39 H 6.302143 4.959649 4.305823 0.000000 40 H 4.763136 4.300684 4.958828 2.472908 0.000000 41 H 8.210930 8.808456 10.092400 7.334062 5.433679 42 H 11.095618 12.250409 13.925623 11.576162 9.491728 43 H 9.731321 11.175129 13.144411 11.548642 9.238887 44 H 6.034521 7.109572 9.064494 8.308896 6.115097 45 H 4.830519 5.527260 7.346055 6.681060 4.607066 46 H 5.808957 6.878074 8.454573 6.377251 4.041273 47 H 5.372670 6.965332 8.864403 7.543146 5.155883 48 H 6.703271 8.112588 9.924794 8.087719 5.702750 41 42 43 44 45 41 H 0.000000 42 H 4.291290 0.000000 43 H 4.953930 2.522942 0.000000 44 H 4.477063 5.989584 4.533648 0.000000 45 H 4.567110 7.200580 6.087148 1.772235 0.000000 46 H 3.494826 6.393021 6.056466 4.767273 4.408129 47 H 4.896581 6.872467 5.984036 4.909719 4.823197 48 H 3.556777 5.130743 4.542086 4.415793 4.737552 46 47 48 46 H 0.000000 47 H 1.775401 0.000000 48 H 1.774650 1.771091 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2295881 0.0722157 0.0655255 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2346859864 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-53453.chk" B after Tr= -0.000010 -0.000002 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= 40649283. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 753. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2308 233. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 587. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 2458 1406. Error on total polarization charges = 0.00935 SCF Done: E(RAPF) = -1794.20712089 A.U. after 4 cycles NFock= 4 Conv=0.35D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000133 0.000000258 0.000000011 2 9 0.000000315 0.000000757 0.000000465 3 9 -0.000000028 0.000000723 0.000000055 4 8 0.000000132 0.000000177 -0.000000423 5 7 0.000000456 0.000000210 0.000000187 6 7 0.000000447 -0.000000283 0.000000606 7 7 0.000000330 -0.000000063 0.000000570 8 7 -0.000000332 -0.000000055 -0.000000240 9 7 -0.000000533 -0.000001590 -0.000000976 10 6 0.000000456 -0.000000701 0.000000561 11 6 0.000000546 -0.000000019 0.000000809 12 6 0.000000164 -0.000000138 0.000000297 13 6 0.000000069 0.000000625 -0.000000072 14 6 0.000000092 0.000000253 -0.000000064 15 6 -0.000000140 0.000000536 -0.000000170 16 6 0.000000031 0.000000201 0.000000047 17 6 -0.000000031 -0.000000033 -0.000000243 18 6 -0.000000064 -0.000000317 -0.000000151 19 6 -0.000000155 -0.000001594 -0.000000444 20 6 -0.000000157 -0.000000534 -0.000000295 21 6 -0.000000216 -0.000000737 -0.000000682 22 6 -0.000000077 -0.000001068 -0.000000599 23 6 -0.000000512 -0.000001013 -0.000000688 24 6 -0.000000466 -0.000000891 -0.000000644 25 6 -0.000000423 -0.000000575 -0.000000413 26 6 0.000000018 0.000000458 0.000000272 27 6 0.000000077 0.000000496 0.000000048 28 6 -0.000000014 0.000000665 0.000000345 29 6 0.000000182 0.000001048 0.000000306 30 6 0.000000237 0.000000991 0.000000365 31 6 0.000000017 0.000000829 0.000000446 32 1 0.000000528 -0.000000585 0.000000501 33 1 0.000000552 0.000000237 0.000000739 34 1 -0.000000230 -0.000000310 0.000000410 35 1 0.000000008 0.000000652 0.000000131 36 1 -0.000000073 -0.000000221 -0.000000163 37 1 -0.000000116 -0.000000678 -0.000000286 38 1 -0.000000167 -0.000001221 -0.000000501 39 1 -0.000000445 -0.000000983 -0.000000656 40 1 -0.000000371 -0.000000470 -0.000000514 41 1 -0.000000066 0.000000327 -0.000000031 42 1 0.000000161 0.000001117 0.000000421 43 1 0.000000271 0.000001178 0.000000586 44 1 0.000000323 0.000000360 0.000000462 45 1 0.000000341 0.000000001 0.000000388 46 1 -0.000000377 0.000000484 -0.000000371 47 1 -0.000000403 0.000000657 -0.000000297 48 1 -0.000000226 0.000000842 -0.000000110 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001594 RMS 0.000000509 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000596 RMS 0.000000077 Search for a local minimum. Step number 23 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 23 DE= 1.77D-11 DEPred=-2.21D-11 R=-8.01D-01 Trust test=-8.01D-01 RLast= 8.44D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 0 0 0 0 0 0 1 0 0 1 1 -1 1 -1 1 -1 ITU= -1 1 0 Eigenvalues --- 0.00215 0.00273 0.00307 0.00390 0.00687 Eigenvalues --- 0.00825 0.00952 0.01255 0.01380 0.01621 Eigenvalues --- 0.01792 0.01881 0.02045 0.02066 0.02072 Eigenvalues --- 0.02128 0.02138 0.02169 0.02175 0.02176 Eigenvalues --- 0.02185 0.02202 0.02210 0.02212 0.02228 Eigenvalues --- 0.02235 0.02254 0.02258 0.02302 0.02423 Eigenvalues --- 0.02442 0.02491 0.03104 0.04522 0.04644 Eigenvalues --- 0.04842 0.05043 0.05433 0.05541 0.05610 Eigenvalues --- 0.05728 0.05926 0.05985 0.06599 0.07031 Eigenvalues --- 0.07362 0.08455 0.08617 0.09744 0.12686 Eigenvalues --- 0.14955 0.15474 0.15775 0.15873 0.15942 Eigenvalues --- 0.15997 0.16000 0.16002 0.16004 0.16012 Eigenvalues --- 0.16017 0.16041 0.16144 0.16865 0.18320 Eigenvalues --- 0.19065 0.19383 0.20650 0.22014 0.22107 Eigenvalues --- 0.22547 0.22881 0.23102 0.23338 0.23835 Eigenvalues --- 0.24089 0.24416 0.24638 0.24944 0.25005 Eigenvalues --- 0.25051 0.25306 0.25718 0.25839 0.26572 Eigenvalues --- 0.27316 0.27711 0.29153 0.29420 0.30795 Eigenvalues --- 0.31881 0.33332 0.34294 0.34463 0.34542 Eigenvalues --- 0.34581 0.34626 0.34721 0.34809 0.35329 Eigenvalues --- 0.35415 0.35450 0.35467 0.35490 0.35493 Eigenvalues --- 0.35673 0.35854 0.35964 0.36370 0.36514 Eigenvalues --- 0.39556 0.40173 0.41019 0.41718 0.42319 Eigenvalues --- 0.42894 0.43740 0.45358 0.45720 0.46604 Eigenvalues --- 0.46692 0.46796 0.46931 0.47485 0.47534 Eigenvalues --- 0.47914 0.48021 0.49911 0.51353 0.52173 Eigenvalues --- 0.52724 0.54096 0.54584 0.56676 0.59254 Eigenvalues --- 0.62938 0.67649 1.26091 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 23 22 21 20 19 18 17 16 15 14 RFO step: Lambda=-6.35486009D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.14732323D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002686 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28399 0.00000 0.00000 0.00000 0.00000 3.28399 R2 3.24078 0.00000 0.00000 0.00000 0.00000 3.24078 R3 2.56040 -0.00000 0.00000 -0.00000 -0.00000 2.56040 R4 2.54003 0.00000 0.00000 0.00000 0.00000 2.54003 R5 2.65202 0.00000 0.00000 0.00000 0.00000 2.65202 R6 1.84700 0.00000 0.00000 0.00000 0.00000 1.84700 R7 2.55187 0.00000 0.00000 0.00000 0.00000 2.55187 R8 2.54376 -0.00000 0.00000 -0.00000 -0.00000 2.54376 R9 2.73198 0.00000 0.00000 0.00000 0.00000 2.73198 R10 2.49770 -0.00000 0.00000 -0.00000 -0.00000 2.49770 R11 2.56659 0.00000 0.00000 0.00000 0.00000 2.56659 R12 2.49785 -0.00000 0.00000 -0.00000 -0.00000 2.49785 R13 2.46561 -0.00000 0.00000 -0.00000 -0.00000 2.46561 R14 2.60519 -0.00000 0.00000 -0.00000 -0.00000 2.60519 R15 2.19787 -0.00000 0.00000 -0.00000 -0.00000 2.19787 R16 2.04441 0.00000 0.00000 0.00000 0.00000 2.04441 R17 2.04293 -0.00000 0.00000 -0.00000 -0.00000 2.04293 R18 2.93706 -0.00000 0.00000 -0.00000 -0.00000 2.93706 R19 2.06209 0.00000 0.00000 0.00000 0.00000 2.06209 R20 2.06233 0.00000 0.00000 0.00000 0.00000 2.06233 R21 2.95973 -0.00000 0.00000 0.00000 0.00000 2.95973 R22 2.88182 -0.00000 0.00000 -0.00000 -0.00000 2.88182 R23 2.89967 -0.00000 0.00000 -0.00000 -0.00000 2.89967 R24 2.84265 -0.00000 0.00000 -0.00000 -0.00000 2.84265 R25 2.06638 0.00000 0.00000 0.00000 0.00000 2.06638 R26 2.06435 -0.00000 0.00000 -0.00000 -0.00000 2.06435 R27 2.06555 0.00000 0.00000 0.00000 0.00000 2.06555 R28 2.06492 -0.00000 0.00000 -0.00000 -0.00000 2.06492 R29 2.59246 -0.00000 0.00000 -0.00000 -0.00000 2.59246 R30 2.04197 -0.00000 0.00000 0.00000 0.00000 2.04197 R31 2.77702 -0.00000 0.00000 -0.00000 -0.00000 2.77702 R32 2.70086 0.00000 0.00000 0.00000 0.00000 2.70086 R33 2.65142 -0.00000 0.00000 -0.00000 -0.00000 2.65142 R34 2.65026 -0.00000 0.00000 -0.00000 -0.00000 2.65026 R35 2.61765 0.00000 0.00000 0.00000 0.00000 2.61765 R36 2.05050 0.00000 0.00000 0.00000 0.00000 2.05050 R37 2.65080 -0.00000 0.00000 -0.00000 -0.00000 2.65080 R38 2.04971 -0.00000 0.00000 -0.00000 -0.00000 2.04971 R39 2.64891 -0.00000 0.00000 0.00000 0.00000 2.64891 R40 2.61958 0.00000 0.00000 -0.00000 -0.00000 2.61958 R41 2.04993 -0.00000 0.00000 -0.00000 -0.00000 2.04993 R42 2.04882 0.00000 0.00000 0.00000 0.00000 2.04882 R43 2.63789 0.00000 0.00000 0.00000 0.00000 2.63789 R44 2.63943 0.00000 0.00000 -0.00000 -0.00000 2.63943 R45 2.62049 -0.00000 0.00000 -0.00000 -0.00000 2.62049 R46 2.04610 -0.00000 0.00000 -0.00000 -0.00000 2.04610 R47 2.61997 0.00000 0.00000 0.00000 0.00000 2.61997 R48 2.62934 0.00000 0.00000 -0.00000 -0.00000 2.62934 R49 2.04877 -0.00000 0.00000 -0.00000 -0.00000 2.04877 R50 2.61846 0.00000 0.00000 0.00000 0.00000 2.61846 R51 2.04931 0.00000 0.00000 0.00000 0.00000 2.04931 A1 1.56409 -0.00000 0.00000 -0.00000 -0.00000 1.56409 A2 1.85758 -0.00000 0.00000 -0.00000 -0.00000 1.85758 A3 1.91338 0.00000 0.00000 0.00000 0.00000 1.91338 A4 2.11061 -0.00000 0.00000 0.00000 0.00000 2.11061 A5 2.25878 -0.00000 0.00000 -0.00000 -0.00000 2.25878 A6 1.78734 -0.00000 0.00000 -0.00000 -0.00000 1.78733 A7 1.78476 0.00000 0.00000 -0.00000 -0.00000 1.78476 A8 1.96107 0.00000 0.00000 -0.00000 -0.00000 1.96107 A9 2.01072 -0.00000 0.00000 0.00000 0.00000 2.01072 A10 2.12132 0.00000 0.00000 0.00000 0.00000 2.12132 A11 2.15113 -0.00000 0.00000 -0.00000 -0.00000 2.15113 A12 1.92858 0.00000 0.00000 0.00000 0.00000 1.92858 A13 2.14607 -0.00000 0.00000 -0.00000 -0.00000 2.14607 A14 2.20848 -0.00000 0.00000 0.00000 0.00000 2.20848 A15 1.96939 0.00000 0.00000 0.00000 0.00000 1.96939 A16 1.89858 -0.00000 0.00000 -0.00000 -0.00000 1.89858 A17 1.85784 -0.00000 0.00000 -0.00000 -0.00000 1.85784 A18 1.92835 -0.00000 0.00000 -0.00000 -0.00000 1.92835 A19 1.91199 0.00000 0.00000 0.00000 0.00000 1.91199 A20 1.89515 0.00000 0.00000 0.00000 0.00000 1.89515 A21 1.91794 -0.00000 0.00000 0.00000 0.00000 1.91794 A22 1.92584 -0.00000 0.00000 -0.00000 -0.00000 1.92584 A23 1.87164 0.00000 0.00000 0.00000 0.00000 1.87165 A24 1.90699 -0.00000 0.00000 -0.00000 -0.00000 1.90699 A25 1.91502 0.00000 0.00000 0.00000 0.00000 1.91502 A26 1.92623 -0.00000 0.00000 0.00000 0.00000 1.92623 A27 1.94689 0.00000 0.00000 0.00000 0.00000 1.94689 A28 1.92833 -0.00000 0.00000 -0.00000 -0.00000 1.92833 A29 1.88421 -0.00000 0.00000 -0.00000 -0.00000 1.88421 A30 1.91082 0.00000 0.00000 0.00000 0.00000 1.91082 A31 1.90224 -0.00000 0.00000 0.00000 0.00000 1.90224 A32 1.89015 0.00000 0.00000 -0.00000 -0.00000 1.89015 A33 1.92431 0.00000 0.00000 0.00000 0.00000 1.92431 A34 1.92629 0.00000 0.00000 0.00000 0.00000 1.92629 A35 1.93096 -0.00000 0.00000 -0.00000 -0.00000 1.93096 A36 1.89643 0.00000 0.00000 0.00000 0.00000 1.89643 A37 1.89567 0.00000 0.00000 -0.00000 -0.00000 1.89567 A38 1.88930 0.00000 0.00000 0.00000 0.00000 1.88930 A39 1.98177 0.00000 0.00000 0.00000 0.00000 1.98177 A40 2.14274 0.00000 0.00000 0.00000 0.00000 2.14274 A41 2.15838 -0.00000 0.00000 -0.00000 -0.00000 2.15838 A42 1.92822 0.00000 0.00000 0.00000 0.00000 1.92822 A43 2.10590 0.00000 0.00000 0.00000 0.00000 2.10590 A44 2.24880 -0.00000 0.00000 -0.00000 -0.00000 2.24879 A45 1.98955 -0.00000 0.00000 0.00000 0.00000 1.98955 A46 2.08860 0.00000 0.00000 0.00000 0.00000 2.08861 A47 2.20493 0.00000 0.00000 -0.00000 -0.00000 2.20493 A48 2.11548 -0.00000 0.00000 -0.00000 -0.00000 2.11548 A49 2.09345 0.00000 0.00000 -0.00000 -0.00000 2.09345 A50 2.07426 0.00000 0.00000 0.00000 0.00000 2.07426 A51 2.10897 0.00000 0.00000 -0.00000 -0.00000 2.10897 A52 2.09847 -0.00000 0.00000 -0.00000 -0.00000 2.09847 A53 2.07560 0.00000 0.00000 0.00000 0.00000 2.07560 A54 2.09063 0.00000 0.00000 0.00000 0.00000 2.09063 A55 2.09951 0.00000 0.00000 0.00000 0.00000 2.09951 A56 2.09301 -0.00000 0.00000 -0.00000 -0.00000 2.09301 A57 2.09417 0.00000 0.00000 0.00000 0.00000 2.09417 A58 2.09597 0.00000 0.00000 -0.00000 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0.00000 0.00000 0.00000 0.00000 2.12003 A78 2.08259 -0.00000 0.00000 -0.00000 -0.00000 2.08259 A79 2.11945 0.00000 0.00000 0.00000 0.00000 2.11945 A80 2.08114 -0.00000 0.00000 -0.00000 -0.00000 2.08114 A81 2.08334 -0.00000 0.00000 -0.00000 -0.00000 2.08334 A82 2.05206 0.00000 0.00000 0.00000 0.00000 2.05206 A83 2.14778 -0.00000 0.00000 0.00000 0.00000 2.14778 A84 3.14103 0.00000 0.00000 0.00000 0.00000 3.14103 A85 3.14245 -0.00000 0.00000 -0.00000 -0.00000 3.14245 D1 0.00082 0.00000 0.00000 0.00000 0.00000 0.00082 D2 3.11686 0.00000 0.00000 0.00001 0.00001 3.11686 D3 0.00676 -0.00000 0.00000 -0.00000 -0.00000 0.00676 D4 -3.11186 -0.00000 0.00000 0.00000 0.00000 -3.11186 D5 1.27052 -0.00000 0.00000 -0.00000 -0.00000 1.27052 D6 -0.83349 0.00000 0.00000 0.00000 0.00000 -0.83349 D7 -2.93207 0.00000 0.00000 0.00000 0.00000 -2.93207 D8 0.00187 -0.00000 0.00000 -0.00000 -0.00000 0.00187 D9 3.11518 -0.00000 0.00000 0.00000 0.00000 3.11518 D10 -0.00285 0.00000 0.00000 0.00000 0.00000 -0.00285 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3.13882 -0.00000 0.00000 -0.00000 -0.00000 3.13881 D122 -0.00061 -0.00000 0.00000 -0.00000 -0.00000 -0.00061 D123 -0.00349 0.00000 0.00000 -0.00000 -0.00000 -0.00349 D124 3.14026 -0.00000 0.00000 -0.00000 -0.00000 3.14026 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000168 0.000006 NO RMS Displacement 0.000027 0.000004 NO Predicted change in Energy=-1.389972D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965003 7.977800 6.696174 2 9 0 -2.000549 10.814036 2.790453 3 9 0 2.384591 9.355878 -0.047436 4 8 0 1.084290 8.430101 4.473320 5 7 0 1.112236 11.209732 5.093611 6 7 0 2.117128 10.937269 5.953562 7 7 0 2.694582 12.634694 4.573018 8 7 0 -0.488041 7.380427 6.491699 9 7 0 3.764715 4.202464 11.976122 10 6 0 3.038860 11.816505 5.600977 11 6 0 1.474400 12.219265 4.280187 12 6 0 -0.110562 10.438694 5.111385 13 6 0 -0.053993 9.196422 4.179092 14 6 0 -1.351648 8.342115 4.377331 15 6 0 -1.365906 7.116377 3.454366 16 6 0 -1.473547 7.894167 5.808170 17 6 0 -2.183210 7.277915 8.052644 18 6 0 -0.863214 7.031633 7.771602 19 6 0 2.980861 4.684902 11.265106 20 6 0 0.124510 6.436282 8.682371 21 6 0 -0.109841 6.366570 10.063976 22 6 0 0.820459 5.791110 10.913784 23 6 0 2.016708 5.277019 10.391882 24 6 0 2.266422 5.348579 9.014416 25 6 0 1.326442 5.923425 8.173225 26 6 0 0.067778 9.647528 2.727445 27 6 0 1.184459 9.289982 1.969982 28 6 0 1.297013 9.716450 0.655297 29 6 0 0.330566 10.498863 0.042115 30 6 0 -0.788109 10.862858 0.785101 31 6 0 -0.898395 10.436320 2.098824 32 1 0 3.991828 11.872393 6.110035 33 1 0 0.826345 12.616702 3.511565 34 1 0 0.907652 7.989442 5.327671 35 1 0 -2.211407 8.975229 4.141368 36 1 0 -2.733404 7.070017 8.959109 37 1 0 -1.019831 6.780970 10.485379 38 1 0 0.631568 5.744531 11.980856 39 1 0 3.191757 4.951505 8.610894 40 1 0 1.515257 5.972339 7.106724 41 1 0 1.959310 8.679499 2.416372 42 1 0 0.452552 10.813424 -0.988215 43 1 0 -1.576566 11.472915 0.358258 44 1 0 -0.940308 11.089415 4.830626 45 1 0 -0.256485 10.114566 6.143209 46 1 0 -0.483926 6.497372 3.634074 47 1 0 -2.259253 6.513442 3.636407 48 1 0 -1.368445 7.423868 2.405818 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.922303 0.000000 3 F 8.717427 5.423033 0.000000 4 O 4.641383 4.246342 4.794276 0.000000 5 N 5.444031 3.892370 5.611241 2.848138 0.000000 6 N 5.927730 5.193815 6.211627 3.089298 1.350393 7 N 7.630554 5.341965 5.674092 4.503507 2.192111 8 N 2.556170 5.270349 7.410446 2.765483 4.379396 9 N 9.349873 12.701483 13.154024 9.019403 10.173810 10 C 7.209819 5.856589 6.195750 4.069359 2.082660 11 C 6.598130 4.033515 5.268373 3.814085 1.346097 12 C 4.088447 3.016565 5.831956 2.422652 1.445700 13 C 4.036672 2.886880 4.882178 1.403391 2.499970 14 C 2.848276 3.008264 5.879265 2.439416 3.847988 15 C 3.715976 3.810018 5.598590 2.961013 5.058049 16 C 1.737811 4.232019 7.163096 2.934550 4.264955 17 C 1.714949 6.342568 9.528590 4.981531 5.922417 18 C 2.543481 6.357040 8.779961 4.077640 5.341400 19 C 8.189726 11.584493 12.253455 7.984476 9.173468 20 C 3.983259 7.641683 9.478477 4.755271 6.053150 21 C 4.700011 8.732633 10.835073 6.077791 7.046575 22 C 6.074502 9.958735 11.631957 6.965160 7.957450 23 C 6.765347 10.226370 11.213910 6.770576 8.005425 24 C 6.297211 9.317510 9.909065 5.613802 7.145486 25 C 4.981831 7.997574 8.971103 4.475641 6.121679 26 C 5.266551 2.375434 3.626658 2.358708 3.021607 27 C 6.424698 3.624940 2.348326 2.648798 3.667112 28 C 7.594727 4.078909 1.344125 4.034506 4.686434 29 C 7.841750 3.617567 2.352329 4.948076 5.160809 30 C 6.928436 2.343892 3.609727 4.798661 4.721746 31 C 5.608103 1.354903 4.068389 3.687029 3.689112 32 H 7.994305 6.931690 6.843282 4.793953 3.124786 33 H 6.784944 3.429422 5.072237 4.303386 2.136391 34 H 4.107359 4.782619 5.739361 0.977393 3.235260 35 H 2.844259 2.291428 6.230102 3.356929 4.116596 36 H 2.449200 7.253074 10.608340 6.045405 6.846040 37 H 4.424270 8.742958 11.364877 6.579651 7.295944 38 H 6.771313 10.820880 12.680486 7.986260 8.805318 39 H 7.122522 9.757400 9.747650 5.801859 7.474028 40 H 4.925765 7.377880 7.961537 3.627829 5.625418 41 H 6.561856 4.514052 2.590116 2.249199 3.779844 42 H 8.875262 4.505112 2.596591 5.992302 6.130322 43 H 7.369720 2.555279 4.509679 5.768241 5.451833 44 H 4.154734 2.315654 6.152690 3.361341 2.072818 45 H 3.493940 3.843435 6.773107 2.724634 2.043145 46 H 4.209973 4.652465 5.472929 2.626609 5.185008 47 H 3.464766 4.390635 6.573844 3.943765 5.962006 48 H 4.611181 3.469976 4.882253 3.361990 5.264102 6 7 8 9 10 6 N 0.000000 7 N 2.262876 0.000000 8 N 4.441579 6.435662 0.000000 9 N 9.183864 11.271807 7.633104 0.000000 10 C 1.321727 1.358182 5.736828 9.957056 0.000000 11 C 2.203814 1.321808 5.670653 11.346456 2.086681 12 C 2.433195 3.602927 3.376500 10.051515 3.472307 13 C 3.300464 4.419452 2.972269 10.015778 4.295618 14 C 4.609961 5.902246 2.478147 10.052637 5.731078 15 C 5.742536 6.941957 3.172658 10.365061 6.789779 16 C 4.708987 6.432067 1.304747 8.894476 5.982431 17 C 6.024112 8.037147 2.306655 7.760792 7.340264 18 C 5.238482 7.367709 1.378609 6.862937 6.544676 19 C 8.249280 10.395441 6.487261 1.163064 9.107441 20 C 5.628126 7.868441 2.462859 5.393499 6.850928 21 C 6.538056 8.792314 3.732573 4.832375 7.715858 22 C 7.264166 9.515897 4.877800 3.510128 8.333823 23 C 7.193552 9.405002 5.090139 2.592299 8.170829 24 C 6.373741 8.543817 4.252008 3.511433 7.354066 25 C 5.539921 7.737857 2.871016 4.834140 6.654114 26 C 4.033745 4.385134 4.429254 11.351392 4.667866 27 C 4.410480 4.499262 5.185517 11.517960 4.796482 28 C 5.498600 5.081130 6.535060 12.831783 5.648363 29 C 6.191059 5.538902 7.210541 13.923309 6.322340 30 C 5.929497 5.442137 6.691983 13.795942 6.224772 31 C 4.919688 4.885076 5.366957 12.576429 5.447197 32 H 2.100819 2.150900 6.355521 9.658694 1.081856 33 H 3.232641 2.148794 6.166635 12.291548 3.146614 34 H 3.247192 5.033983 1.916721 8.167369 4.388981 35 H 5.086242 6.135693 3.322264 10.948822 6.145616 36 H 6.893229 8.925606 3.350540 7.716916 8.192999 37 H 6.903093 9.111474 4.073282 5.635858 8.104749 38 H 8.093188 10.325039 5.836139 3.492077 9.130541 39 H 6.636687 8.693849 4.891990 3.494868 7.497413 40 H 5.132500 7.224779 2.524712 5.648324 6.224380 41 H 4.199304 4.564572 4.928023 10.709442 4.598689 42 H 7.139637 6.266660 8.283677 14.924786 7.149308 43 H 6.725899 6.112008 7.453351 14.709300 6.993305 44 H 3.260682 3.958114 4.089047 10.982962 4.117751 45 H 2.519294 4.186327 2.765968 9.227452 3.748320 46 H 5.644306 6.975044 2.990957 9.638844 6.676219 47 H 6.640193 7.930160 3.470093 10.544176 7.749323 48 H 6.089310 6.953966 4.179883 11.327731 6.994900 11 12 13 14 15 11 C 0.000000 12 C 2.524564 0.000000 13 C 3.388774 1.554223 0.000000 14 C 4.798778 2.544558 1.566220 0.000000 15 C 5.898201 3.919106 2.563772 1.534438 0.000000 16 C 5.452668 2.969488 2.522874 1.504267 2.481318 17 C 7.212938 4.789301 4.818572 3.915603 4.673140 18 C 6.675773 4.387631 4.271683 3.671105 4.347230 19 C 10.383889 8.973924 8.931727 8.921171 9.263590 20 C 7.392179 5.369032 5.284861 4.934026 5.478677 21 C 8.379503 6.411735 6.530163 6.146771 6.769553 22 C 9.260315 7.492308 7.597163 7.345128 7.885394 23 C 9.265079 7.684518 7.632056 7.544233 7.934383 24 C 8.381321 6.840539 6.600801 6.599564 6.872632 25 C 7.403731 5.641587 5.345204 5.237465 5.562329 26 C 3.317140 2.518118 1.524993 2.537912 2.998431 27 C 3.741899 3.586785 2.534302 3.622929 3.665013 28 C 4.408557 4.728596 3.809564 4.770507 4.656856 29 C 4.714806 5.088783 4.354173 5.125964 5.095359 30 C 4.378860 4.399514 3.851638 4.424459 4.636265 31 C 3.683394 3.113874 2.564737 3.127735 3.616363 32 H 3.131471 4.458968 5.220922 6.634596 7.640522 33 H 1.081069 2.860233 3.594288 4.874966 5.921386 34 H 4.394295 2.661273 1.923745 2.476279 3.072552 35 H 4.912047 2.737921 2.169051 1.093480 2.154571 36 H 8.130970 5.747371 5.877874 4.951785 5.672248 37 H 8.619782 6.563957 6.821767 6.313124 7.047511 38 H 10.096180 8.353177 8.558800 8.276122 8.864135 39 H 8.632767 7.298021 6.942267 7.075438 7.214481 40 H 6.856753 5.154900 4.629069 4.613520 4.790578 41 H 4.029750 3.826517 2.725396 3.862852 3.818094 42 H 5.547668 6.136989 5.438046 6.176697 6.059000 43 H 5.024635 5.080452 4.701003 5.099553 5.348803 44 H 2.722197 1.091211 2.189400 2.814665 4.226140 45 H 3.300995 1.091336 2.177555 2.731171 4.177300 46 H 6.082151 4.225620 2.786890 2.169896 1.092406 47 H 6.849162 4.711691 3.515118 2.171810 1.093040 48 H 5.881399 4.241643 2.830942 2.174930 1.092708 16 17 18 19 20 16 C 0.000000 17 C 2.433321 0.000000 18 C 2.229695 1.371871 0.000000 19 C 7.740755 6.611449 5.699879 0.000000 20 C 3.597256 2.535838 1.469538 4.230436 0.000000 21 C 4.722831 3.029004 2.502969 3.717952 1.403073 22 C 5.979349 4.406670 3.774514 2.452439 2.424829 23 C 6.327856 5.207200 4.270653 1.429236 2.801201 24 C 5.545034 4.944347 3.764555 2.452854 2.425106 25 C 4.161400 3.763886 2.486768 3.718974 1.402459 26 C 3.865336 6.248180 5.757879 10.295891 6.765831 27 C 4.872882 7.237982 6.553770 10.527732 7.370431 28 C 6.127709 8.531069 7.906745 11.862540 8.750325 29 C 6.579260 8.992339 8.555219 12.914400 9.549924 30 C 5.874877 8.222853 7.968383 12.735886 9.099139 31 C 4.533496 6.861067 6.616158 11.495571 7.771083 32 H 6.766663 7.938139 7.054445 8.902631 7.150130 33 H 5.732908 7.627677 7.224647 11.299239 8.088720 34 H 2.431063 4.181528 3.166412 7.104317 3.778840 35 H 2.119283 4.263772 4.332874 9.803785 5.702935 36 H 3.492117 1.080562 2.215685 6.607513 2.940388 37 H 4.829218 2.742007 2.729825 4.583341 2.163138 38 H 6.866913 5.070019 4.648529 2.674750 3.408171 39 H 6.187050 5.883375 4.634019 2.675892 3.408471 40 H 3.783202 4.034595 2.687246 4.593216 2.152228 41 H 4.889330 7.133896 6.273802 9.762196 6.903713 42 H 7.643479 10.059035 9.631593 13.931798 10.620133 43 H 6.520705 8.784624 8.671305 13.631089 9.876851 44 H 3.383718 5.143320 5.012074 9.889181 6.133631 45 H 2.554147 3.924895 3.538964 8.136061 4.485786 46 H 2.767143 4.797976 4.189085 8.574523 5.085197 47 H 2.690778 4.482560 4.395143 9.433949 5.581221 48 H 3.436310 5.707170 5.403772 10.242333 6.526819 21 22 23 24 25 21 C 0.000000 22 C 1.385203 0.000000 23 C 2.411816 1.402741 0.000000 24 C 2.790074 2.427806 1.401745 0.000000 25 C 2.415414 2.790016 2.411793 1.386223 0.000000 26 C 8.038714 9.080454 9.035667 7.927232 6.716376 27 C 8.702545 9.610733 9.366158 8.144283 7.059327 28 C 10.085840 10.994178 10.725092 9.481188 8.420638 29 C 10.849309 11.857324 11.714453 10.524978 9.383036 30 C 10.333159 11.441169 11.461188 10.366246 9.135300 31 C 8.979328 10.111180 10.192694 9.150223 7.887615 32 H 7.922842 8.373505 8.107667 7.346605 6.837489 33 H 9.103553 10.068843 10.130482 9.229345 8.171972 34 H 5.108972 6.003743 5.850938 4.734185 3.541326 35 H 6.804334 8.074432 8.403727 7.546532 6.171366 36 H 2.932346 4.252800 5.275533 5.288164 4.291228 37 H 1.085076 2.133079 3.389864 3.874911 3.403885 38 H 2.147336 1.084662 2.159171 3.410175 3.874649 39 H 3.874843 3.410468 2.158383 1.084778 2.148391 40 H 3.397309 3.874184 3.395171 2.143039 1.084191 41 H 8.253295 9.046866 8.671155 7.397536 6.413878 42 H 11.926513 12.923489 12.751665 11.541546 10.421505 43 H 11.064673 12.224883 12.327788 11.278525 10.014889 44 H 7.098091 8.256946 8.570616 7.793871 6.557330 45 H 5.425992 6.527670 6.827920 6.109298 4.918566 46 H 6.442103 7.429294 7.308242 6.150790 4.920441 47 H 6.779025 7.935150 8.090057 7.124719 5.812748 48 H 7.832582 8.935474 8.935627 7.822573 6.540392 26 27 28 29 30 26 C 0.000000 27 C 1.395911 0.000000 28 C 2.410304 1.386701 0.000000 29 C 2.829280 2.430473 1.386428 0.000000 30 C 2.445868 2.787276 2.383030 1.391386 0.000000 31 C 1.396727 2.380960 2.724299 2.396730 1.385629 32 H 5.638272 5.629405 6.454787 7.218800 7.226471 33 H 3.163267 3.683991 4.097714 4.094890 3.621607 34 H 3.196218 3.611385 4.996522 5.879398 5.636228 35 H 2.765112 4.043005 5.001111 5.058356 4.105295 36 H 7.302316 8.314192 9.602144 10.032830 9.218689 37 H 8.341797 9.146913 10.517382 11.167276 10.526676 38 H 10.058671 10.634543 12.020285 12.854097 12.391840 39 H 8.150267 8.182502 9.465002 10.601111 10.584255 40 H 5.897482 6.123912 7.462365 8.473583 8.317787 41 H 2.147497 1.082750 2.148322 3.405875 3.869937 42 H 3.913246 3.406977 2.148860 1.084163 2.164793 43 H 3.413056 3.871190 3.380956 2.164689 1.084449 44 H 2.742014 3.991976 4.931938 4.989360 4.054722 45 H 3.462761 4.491334 5.717432 6.141308 5.436165 46 H 3.324129 3.653954 4.733637 5.438519 5.221747 47 H 4.007964 4.727081 5.638555 5.959000 5.404779 48 H 2.666617 3.192124 3.927457 4.234303 3.845798 31 32 33 34 35 31 C 0.000000 32 H 6.485861 0.000000 33 H 3.118434 4.162490 0.000000 34 H 4.435591 5.020114 4.971557 0.000000 35 H 2.833861 7.123856 4.783817 3.479600 0.000000 36 H 7.858929 8.741212 8.550629 5.223981 5.207009 37 H 9.149351 8.377526 9.278912 5.637158 6.817705 38 H 11.045733 9.127354 10.908417 7.027142 8.943014 39 H 9.445612 7.402236 9.505450 5.022524 8.084627 40 H 7.129649 6.475911 7.585995 2.757339 5.630160 41 H 3.369531 5.288559 4.240828 3.171408 4.523046 42 H 3.390734 8.002065 4.862052 6.933426 6.065332 43 H 2.136356 8.015581 4.126206 6.557514 4.577486 44 H 2.809098 5.155182 2.682086 3.643054 2.561357 45 H 4.107630 4.597740 3.789294 2.556652 3.021122 46 H 4.247833 7.419811 6.259234 2.651609 3.062893 47 H 4.427761 8.597278 6.840049 3.881782 2.513498 48 H 3.064320 7.889431 5.745024 3.746694 2.475770 36 37 38 39 40 36 H 0.000000 37 H 2.312873 0.000000 38 H 4.712845 2.457189 0.000000 39 H 6.302134 4.959649 4.305822 0.000000 40 H 4.763125 4.300683 4.958828 2.472910 0.000000 41 H 8.210932 8.808437 10.092388 7.334096 5.433719 42 H 11.095615 12.250386 13.925607 11.576192 9.491758 43 H 9.731311 11.175101 13.144391 11.548666 9.238912 44 H 6.034495 7.109519 9.064457 8.308931 6.115136 45 H 4.830497 5.527205 7.346017 6.681096 4.607111 46 H 5.808965 6.878081 8.454577 6.377232 4.041248 47 H 5.372685 6.965354 8.864417 7.543121 5.155852 48 H 6.703279 8.112592 9.924796 8.087706 5.702735 41 42 43 44 45 41 H 0.000000 42 H 4.291289 0.000000 43 H 4.953930 2.522943 0.000000 44 H 4.477064 5.989586 4.533649 0.000000 45 H 4.567109 7.200579 6.087149 1.772236 0.000000 46 H 3.494836 6.393031 6.056473 4.767272 4.408127 47 H 4.896586 6.872471 5.984037 4.909715 4.823197 48 H 3.556778 5.130748 4.542092 4.415793 4.737553 46 47 48 46 H 0.000000 47 H 1.775401 0.000000 48 H 1.774650 1.771091 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2295884 0.0722156 0.0655256 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2345880018 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-53453.chk" B after Tr= 0.000019 0.000008 -0.000012 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40649283. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 708. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2873 883. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1348. Iteration 1 A^-1*A deviation from orthogonality is 3.26D-15 for 3053 2483. Error on total polarization charges = 0.00935 SCF Done: E(RAPF) = -1794.20712089 A.U. after 3 cycles NFock= 3 Conv=0.82D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000040 0.000000206 0.000000041 2 9 0.000000233 0.000000820 0.000000437 3 9 -0.000000050 0.000000709 0.000000085 4 8 0.000000051 0.000000204 -0.000000259 5 7 0.000000365 -0.000000226 0.000000538 6 7 0.000000197 -0.000000153 0.000000286 7 7 0.000000821 -0.000000115 0.000000718 8 7 -0.000000153 -0.000000038 -0.000000317 9 7 -0.000000555 -0.000001585 -0.000000974 10 6 0.000000451 -0.000000452 0.000000518 11 6 0.000000410 -0.000000109 0.000000750 12 6 0.000000348 0.000000210 0.000000357 13 6 0.000000003 0.000000496 0.000000050 14 6 -0.000000084 0.000000182 -0.000000006 15 6 -0.000000201 0.000000676 -0.000000151 16 6 -0.000000178 0.000000237 0.000000054 17 6 -0.000000180 -0.000000070 -0.000000108 18 6 -0.000000070 -0.000000213 -0.000000315 19 6 -0.000000091 -0.000001588 -0.000000459 20 6 -0.000000197 -0.000000587 -0.000000381 21 6 -0.000000208 -0.000000714 -0.000000418 22 6 -0.000000362 -0.000001036 -0.000000481 23 6 -0.000000413 -0.000001073 -0.000000717 24 6 -0.000000358 -0.000000853 -0.000000740 25 6 -0.000000373 -0.000000606 -0.000000524 26 6 0.000000147 0.000000478 0.000000233 27 6 -0.000000007 0.000000503 0.000000137 28 6 0.000000035 0.000000704 0.000000191 29 6 0.000000175 0.000000967 0.000000363 30 6 0.000000193 0.000001004 0.000000478 31 6 0.000000171 0.000000781 0.000000337 32 1 0.000000481 -0.000000619 0.000000477 33 1 0.000000491 0.000000307 0.000000614 34 1 -0.000000096 -0.000000272 0.000000154 35 1 0.000000026 0.000000561 0.000000147 36 1 -0.000000151 -0.000000229 -0.000000164 37 1 -0.000000131 -0.000000734 -0.000000264 38 1 -0.000000223 -0.000001240 -0.000000474 39 1 -0.000000381 -0.000000961 -0.000000706 40 1 -0.000000295 -0.000000434 -0.000000491 41 1 -0.000000067 0.000000307 -0.000000000 42 1 0.000000160 0.000001131 0.000000405 43 1 0.000000279 0.000001189 0.000000567 44 1 0.000000353 0.000000299 0.000000552 45 1 0.000000291 -0.000000029 0.000000267 46 1 -0.000000341 0.000000458 -0.000000350 47 1 -0.000000329 0.000000700 -0.000000296 48 1 -0.000000226 0.000000807 -0.000000161 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001588 RMS 0.000000502 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000331 RMS 0.000000069 Search for a local minimum. Step number 24 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 24 DE= -2.82D-11 DEPred=-1.39D-11 R= 2.03D+00 Trust test= 2.03D+00 RLast= 7.64D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 0 0 0 0 0 0 0 1 0 0 1 1 -1 1 -1 1 ITU= -1 -1 1 0 Eigenvalues --- 0.00216 0.00271 0.00311 0.00382 0.00711 Eigenvalues --- 0.00812 0.00940 0.01195 0.01413 0.01620 Eigenvalues --- 0.01793 0.01879 0.02043 0.02066 0.02070 Eigenvalues --- 0.02128 0.02137 0.02169 0.02174 0.02180 Eigenvalues --- 0.02185 0.02202 0.02211 0.02212 0.02228 Eigenvalues --- 0.02235 0.02254 0.02259 0.02302 0.02415 Eigenvalues --- 0.02446 0.02491 0.03099 0.04505 0.04656 Eigenvalues --- 0.04825 0.05026 0.05420 0.05534 0.05603 Eigenvalues --- 0.05783 0.05904 0.06001 0.06610 0.07060 Eigenvalues --- 0.07364 0.08440 0.08576 0.09731 0.12695 Eigenvalues --- 0.15023 0.15462 0.15765 0.15841 0.15939 Eigenvalues --- 0.15997 0.16000 0.16002 0.16005 0.16012 Eigenvalues --- 0.16017 0.16043 0.16135 0.16860 0.18243 Eigenvalues --- 0.18992 0.19357 0.20692 0.21965 0.22044 Eigenvalues --- 0.22403 0.22889 0.23153 0.23391 0.23857 Eigenvalues --- 0.24091 0.24416 0.24652 0.24942 0.24997 Eigenvalues --- 0.25060 0.25367 0.25699 0.25802 0.26696 Eigenvalues --- 0.27382 0.27770 0.29202 0.29440 0.30778 Eigenvalues --- 0.31901 0.33287 0.34335 0.34456 0.34543 Eigenvalues --- 0.34579 0.34612 0.34733 0.34811 0.35329 Eigenvalues --- 0.35415 0.35450 0.35471 0.35490 0.35491 Eigenvalues --- 0.35672 0.35864 0.35961 0.36386 0.36570 Eigenvalues --- 0.39506 0.40151 0.41087 0.41758 0.42309 Eigenvalues --- 0.42901 0.43773 0.45366 0.45592 0.46536 Eigenvalues --- 0.46662 0.46780 0.46953 0.47442 0.47534 Eigenvalues --- 0.47933 0.48038 0.49524 0.51329 0.52082 Eigenvalues --- 0.52680 0.54059 0.54505 0.56647 0.59224 Eigenvalues --- 0.63129 0.67649 1.26132 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 24 23 22 21 20 19 18 17 16 15 RFO step: Lambda=-6.62505014D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.16132376D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003240 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28399 -0.00000 0.00000 -0.00000 -0.00000 3.28399 R2 3.24078 -0.00000 0.00000 0.00000 0.00000 3.24078 R3 2.56040 0.00000 0.00000 -0.00000 -0.00000 2.56040 R4 2.54003 -0.00000 0.00000 -0.00000 -0.00000 2.54003 R5 2.65202 0.00000 0.00000 0.00000 0.00000 2.65202 R6 1.84700 0.00000 0.00000 -0.00000 -0.00000 1.84700 R7 2.55187 -0.00000 0.00000 -0.00000 -0.00000 2.55187 R8 2.54376 -0.00000 0.00000 -0.00000 -0.00000 2.54375 R9 2.73198 -0.00000 0.00000 0.00000 0.00000 2.73198 R10 2.49770 -0.00000 0.00000 0.00000 0.00000 2.49770 R11 2.56659 -0.00000 0.00000 -0.00000 -0.00000 2.56659 R12 2.49785 0.00000 0.00000 0.00000 0.00000 2.49786 R13 2.46561 -0.00000 0.00000 0.00000 0.00000 2.46561 R14 2.60519 -0.00000 0.00000 -0.00000 -0.00000 2.60519 R15 2.19787 -0.00000 0.00000 0.00000 0.00000 2.19787 R16 2.04441 -0.00000 0.00000 -0.00000 -0.00000 2.04441 R17 2.04293 0.00000 0.00000 0.00000 0.00000 2.04293 R18 2.93706 0.00000 0.00000 0.00000 0.00000 2.93706 R19 2.06209 -0.00000 0.00000 -0.00000 -0.00000 2.06209 R20 2.06233 -0.00000 0.00000 -0.00000 -0.00000 2.06233 R21 2.95973 0.00000 0.00000 -0.00000 -0.00000 2.95973 R22 2.88182 -0.00000 0.00000 -0.00000 -0.00000 2.88182 R23 2.89967 -0.00000 0.00000 0.00000 0.00000 2.89967 R24 2.84265 -0.00000 0.00000 0.00000 0.00000 2.84265 R25 2.06638 -0.00000 0.00000 -0.00000 -0.00000 2.06638 R26 2.06435 -0.00000 0.00000 0.00000 0.00000 2.06435 R27 2.06555 -0.00000 0.00000 -0.00000 -0.00000 2.06555 R28 2.06492 0.00000 0.00000 -0.00000 -0.00000 2.06492 R29 2.59246 0.00000 0.00000 0.00000 0.00000 2.59246 R30 2.04197 0.00000 0.00000 -0.00000 -0.00000 2.04197 R31 2.77702 -0.00000 0.00000 0.00000 0.00000 2.77702 R32 2.70086 0.00000 0.00000 0.00000 0.00000 2.70086 R33 2.65142 0.00000 0.00000 0.00000 0.00000 2.65142 R34 2.65026 -0.00000 0.00000 -0.00000 -0.00000 2.65026 R35 2.61765 0.00000 0.00000 -0.00000 -0.00000 2.61765 R36 2.05050 0.00000 0.00000 -0.00000 -0.00000 2.05050 R37 2.65080 0.00000 0.00000 0.00000 0.00000 2.65080 R38 2.04971 0.00000 0.00000 0.00000 0.00000 2.04971 R39 2.64891 0.00000 0.00000 -0.00000 -0.00000 2.64891 R40 2.61958 0.00000 0.00000 0.00000 0.00000 2.61958 R41 2.04993 0.00000 0.00000 0.00000 0.00000 2.04993 R42 2.04882 0.00000 0.00000 -0.00000 -0.00000 2.04882 R43 2.63789 -0.00000 0.00000 -0.00000 -0.00000 2.63789 R44 2.63943 0.00000 0.00000 -0.00000 -0.00000 2.63943 R45 2.62049 -0.00000 0.00000 0.00000 0.00000 2.62049 R46 2.04610 0.00000 0.00000 0.00000 0.00000 2.04610 R47 2.61997 -0.00000 0.00000 0.00000 0.00000 2.61997 R48 2.62934 0.00000 0.00000 0.00000 0.00000 2.62934 R49 2.04877 0.00000 0.00000 0.00000 0.00000 2.04877 R50 2.61846 -0.00000 0.00000 0.00000 0.00000 2.61846 R51 2.04931 0.00000 0.00000 -0.00000 -0.00000 2.04931 A1 1.56409 0.00000 0.00000 0.00000 0.00000 1.56409 A2 1.85758 0.00000 0.00000 0.00000 0.00000 1.85758 A3 1.91338 -0.00000 0.00000 -0.00000 -0.00000 1.91338 A4 2.11061 -0.00000 0.00000 -0.00000 -0.00000 2.11061 A5 2.25878 0.00000 0.00000 0.00000 0.00000 2.25878 A6 1.78733 0.00000 0.00000 0.00000 0.00000 1.78734 A7 1.78476 -0.00000 0.00000 0.00000 0.00000 1.78476 A8 1.96107 -0.00000 0.00000 -0.00000 -0.00000 1.96107 A9 2.01072 0.00000 0.00000 -0.00000 -0.00000 2.01072 A10 2.12132 0.00000 0.00000 0.00000 0.00000 2.12132 A11 2.15113 -0.00000 0.00000 0.00000 0.00000 2.15113 A12 1.92858 0.00000 0.00000 -0.00000 -0.00000 1.92858 A13 2.14607 0.00000 0.00000 -0.00000 -0.00000 2.14607 A14 2.20848 -0.00000 0.00000 0.00000 0.00000 2.20848 A15 1.96939 -0.00000 0.00000 -0.00000 -0.00000 1.96939 A16 1.89858 0.00000 0.00000 0.00000 0.00000 1.89858 A17 1.85784 -0.00000 0.00000 -0.00000 -0.00000 1.85784 A18 1.92835 0.00000 0.00000 0.00000 0.00000 1.92835 A19 1.91199 0.00000 0.00000 -0.00000 -0.00000 1.91199 A20 1.89515 -0.00000 0.00000 0.00000 0.00000 1.89515 A21 1.91794 -0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000187 0.000006 NO RMS Displacement 0.000032 0.000004 NO Predicted change in Energy=-2.190516D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965010 7.977793 6.696176 2 9 0 -2.000551 10.814047 2.790452 3 9 0 2.384576 9.355856 -0.047441 4 8 0 1.084284 8.430109 4.473322 5 7 0 1.112245 11.209729 5.093611 6 7 0 2.117116 10.937275 5.953590 7 7 0 2.694622 12.634654 4.573012 8 7 0 -0.488043 7.380439 6.491704 9 7 0 3.764728 4.202480 11.976118 10 6 0 3.038867 11.816489 5.601000 11 6 0 1.474440 12.219235 4.280167 12 6 0 -0.110562 10.438706 5.111382 13 6 0 -0.053999 9.196430 4.179093 14 6 0 -1.351654 8.342125 4.377336 15 6 0 -1.365917 7.116387 3.454372 16 6 0 -1.473552 7.894177 5.808175 17 6 0 -2.183216 7.277905 8.052643 18 6 0 -0.863216 7.031634 7.771603 19 6 0 2.980871 4.684914 11.265102 20 6 0 0.124510 6.436285 8.682371 21 6 0 -0.109863 6.366525 10.063970 22 6 0 0.820441 5.791067 10.913777 23 6 0 2.016714 5.277028 10.391879 24 6 0 2.266449 5.348637 9.014420 25 6 0 1.326465 5.923479 8.173231 26 6 0 0.067771 9.647530 2.727445 27 6 0 1.184448 9.289975 1.969980 28 6 0 1.297002 9.716437 0.655293 29 6 0 0.330557 10.498852 0.042110 30 6 0 -0.788114 10.862856 0.785097 31 6 0 -0.898400 10.436324 2.098823 32 1 0 3.991826 11.872377 6.110076 33 1 0 0.826407 12.616659 3.511520 34 1 0 0.907646 7.989449 5.327672 35 1 0 -2.211413 8.975240 4.141375 36 1 0 -2.733412 7.070000 8.959105 37 1 0 -1.019873 6.780883 10.485371 38 1 0 0.631532 5.744449 11.980844 39 1 0 3.191804 4.951604 8.610901 40 1 0 1.515297 5.972430 7.106733 41 1 0 1.959297 8.679489 2.416370 42 1 0 0.452542 10.813409 -0.988221 43 1 0 -1.576570 11.472915 0.358254 44 1 0 -0.940301 11.089434 4.830619 45 1 0 -0.256490 10.114582 6.143206 46 1 0 -0.483938 6.497380 3.634078 47 1 0 -2.259265 6.513455 3.636415 48 1 0 -1.368457 7.423878 2.405823 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.922316 0.000000 3 F 8.717424 5.423033 0.000000 4 O 4.641384 4.246342 4.794274 0.000000 5 N 5.444046 3.892378 5.611246 2.848127 0.000000 6 N 5.927729 5.193824 6.211666 3.089306 1.350392 7 N 7.630571 5.341983 5.674085 4.503479 2.192111 8 N 2.556170 5.270351 7.410440 2.765481 4.379389 9 N 9.349874 12.701485 13.154013 9.019400 10.173795 10 C 7.209822 5.856604 6.195780 4.069351 2.082660 11 C 6.598154 4.033530 5.268347 3.814053 1.346097 12 C 4.088464 3.016564 5.831957 2.422651 1.445700 13 C 4.036677 2.886880 4.882178 1.403391 2.499968 14 C 2.848275 3.008266 5.879261 2.439416 3.847987 15 C 3.715967 3.810018 5.598581 2.961015 5.058047 16 C 1.737810 4.232024 7.163092 2.934549 4.264954 17 C 1.714949 6.342580 9.528586 4.981533 5.922430 18 C 2.543481 6.357047 8.779955 4.077640 5.341401 19 C 8.189728 11.584495 12.253444 7.984473 9.173455 20 C 3.983259 7.641688 9.478471 4.755270 6.053147 21 C 4.700010 8.732653 10.835080 6.077805 7.046606 22 C 6.074502 9.958752 11.631961 6.965172 7.957473 23 C 6.765348 10.226373 11.213900 6.770574 8.005414 24 C 6.297213 9.317498 9.909040 5.613783 7.145441 25 C 4.981833 7.997562 8.971078 4.475620 6.121633 26 C 5.266556 2.375434 3.626658 2.358707 3.021611 27 C 6.424698 3.624939 2.348326 2.648796 3.667115 28 C 7.594727 4.078909 1.344125 4.034505 4.686440 29 C 7.841753 3.617567 2.352329 4.948074 5.160818 30 C 6.928442 2.343892 3.609727 4.798660 4.721755 31 C 5.608111 1.354903 4.068389 3.687028 3.689119 32 H 7.994302 6.931706 6.843328 4.793951 3.124786 33 H 6.784980 3.429437 5.072172 4.303343 2.136391 34 H 4.107359 4.782619 5.739358 0.977393 3.235251 35 H 2.844260 2.291433 6.230101 3.356930 4.116600 36 H 2.449199 7.253086 10.608337 6.045407 6.846056 37 H 4.424269 8.742993 11.364897 6.579677 7.296005 38 H 6.771312 10.820905 12.680499 7.986278 8.805359 39 H 7.122524 9.757377 9.747611 5.801827 7.473956 40 H 4.925768 7.377854 7.961496 3.627784 5.625337 41 H 6.561853 4.514052 2.590115 2.249197 3.779845 42 H 8.875265 4.505112 2.596591 5.992301 6.130331 43 H 7.369728 2.555279 4.509679 5.768240 5.451843 44 H 4.154764 2.315653 6.152688 3.361341 2.072819 45 H 3.493955 3.843431 6.773109 2.724635 2.043143 46 H 4.209962 4.652465 5.472918 2.626612 5.185004 47 H 3.464751 4.390635 6.573834 3.943767 5.962004 48 H 4.611174 3.469975 4.882243 3.361992 5.264100 6 7 8 9 10 6 N 0.000000 7 N 2.262875 0.000000 8 N 4.441565 6.435644 0.000000 9 N 9.183841 11.271764 7.633105 0.000000 10 C 1.321727 1.358182 5.736809 9.957014 0.000000 11 C 2.203814 1.321808 5.670641 11.346428 2.086681 12 C 2.433194 3.602928 3.376503 10.051516 3.472307 13 C 3.300473 4.419444 2.972268 10.015777 4.295620 14 C 4.609962 5.902241 2.478148 10.052637 5.731076 15 C 5.742542 6.941945 3.172660 10.365063 6.789778 16 C 4.708979 6.432063 1.304747 8.894476 5.982422 17 C 6.024107 8.037157 2.306655 7.760794 7.340262 18 C 5.238471 7.367702 1.378609 6.862938 6.544662 19 C 8.249258 10.395402 6.487261 1.163064 9.107402 20 C 5.628112 7.868424 2.462859 5.393500 6.850906 21 C 6.538075 8.792338 3.732577 4.832375 7.715874 22 C 7.264178 9.515910 4.877804 3.510128 8.333830 23 C 7.193531 9.404969 5.090139 2.592299 8.170793 24 C 6.373685 8.543740 4.252005 3.511434 7.353990 25 C 5.539864 7.737785 2.871012 4.834140 6.654041 26 C 4.033766 4.385131 4.429252 11.351388 4.667881 27 C 4.410511 4.499253 5.185512 11.517953 4.796503 28 C 5.498634 5.081128 6.535056 12.831775 5.648392 29 C 6.191090 5.538910 7.210538 13.923303 6.322370 30 C 5.929520 5.442152 6.691982 13.795938 6.224799 31 C 4.919706 4.885087 5.366957 12.576427 5.447217 32 H 2.100819 2.150900 6.355499 9.658640 1.081856 33 H 3.232640 2.148795 6.166625 12.291524 3.146614 34 H 3.247194 5.033958 1.916718 8.167367 4.388969 35 H 5.086243 6.135699 3.322264 10.948822 6.145620 36 H 6.893226 8.925623 3.350541 7.716920 8.192999 37 H 6.903140 9.111537 4.073290 5.635857 8.104800 38 H 8.093219 10.325078 5.836144 3.492077 9.130572 39 H 6.636604 8.693733 4.891984 3.494870 7.497302 40 H 5.132408 7.224665 2.524703 5.648324 6.224268 41 H 4.199336 4.564552 4.928017 10.709434 4.598707 42 H 7.139670 6.266672 8.283674 14.924779 7.149341 43 H 6.725920 6.112029 7.453352 14.709298 6.993332 44 H 3.260677 3.958122 4.089057 10.982968 4.117751 45 H 2.519282 4.186327 2.765972 9.227459 3.748313 46 H 5.644314 6.975025 2.990958 9.638846 6.676215 47 H 6.640195 7.930151 3.470095 10.544180 7.749320 48 H 6.089320 6.953956 4.179884 11.327732 6.994904 11 12 13 14 15 11 C 0.000000 12 C 2.524566 0.000000 13 C 3.388760 1.554224 0.000000 14 C 4.798774 2.544560 1.566220 0.000000 15 C 5.898187 3.919107 2.563772 1.534438 0.000000 16 C 5.452668 2.969493 2.522875 1.504267 2.481317 17 C 7.212958 4.789319 4.818577 3.915602 4.673132 18 C 6.675774 4.387642 4.271686 3.671105 4.347227 19 C 10.383864 8.973926 8.931726 8.921171 9.263592 20 C 7.392173 5.369041 5.284863 4.934026 5.478676 21 C 8.379535 6.411770 6.530181 6.146776 6.769546 22 C 9.260337 7.492336 7.597177 7.345132 7.885389 23 C 9.265059 7.684522 7.632055 7.544234 7.934384 24 C 8.381261 6.840518 6.600786 6.599560 6.872638 25 C 7.403674 5.641564 5.345187 5.237460 5.562336 26 C 3.317126 2.518118 1.524993 2.537911 2.998428 27 C 3.741873 3.586786 2.534301 3.622926 3.665005 28 C 4.408536 4.728597 3.809564 4.770504 4.656848 29 C 4.714797 5.088784 4.354173 5.125962 5.095353 30 C 4.378861 4.399513 3.851638 4.424459 4.636261 31 C 3.683395 3.113873 2.564737 3.127735 3.616361 32 H 3.131471 4.458967 5.220928 6.634595 7.640524 33 H 1.081069 2.860236 3.594265 4.874959 5.921363 34 H 4.394270 2.661276 1.923745 2.476279 3.072552 35 H 4.912054 2.737923 2.169051 1.093480 2.154570 36 H 8.130996 5.747391 5.877879 4.951784 5.672238 37 H 8.619851 6.564014 6.821797 6.313133 7.047500 38 H 10.096226 8.353219 8.558822 8.276128 8.864127 39 H 8.632673 7.297982 6.942240 7.075431 7.214492 40 H 6.856655 5.154849 4.629032 4.613510 4.790593 41 H 4.029717 3.826519 2.725396 3.862849 3.818086 42 H 5.547660 6.136990 5.438046 6.176695 6.058993 43 H 5.024645 5.080452 4.701002 5.099554 5.348800 44 H 2.722208 1.091211 2.189402 2.814673 4.226146 45 H 3.300999 1.091335 2.177555 2.731169 4.177299 46 H 6.082129 4.225622 2.786890 2.169896 1.092406 47 H 6.849152 4.711693 3.515117 2.171809 1.093040 48 H 5.881383 4.241643 2.830940 2.174930 1.092708 16 17 18 19 20 16 C 0.000000 17 C 2.433321 0.000000 18 C 2.229695 1.371871 0.000000 19 C 7.740756 6.611451 5.699880 0.000000 20 C 3.597256 2.535839 1.469538 4.230437 0.000000 21 C 4.722834 3.029000 2.502970 3.717952 1.403073 22 C 5.979351 4.406668 3.774515 2.452440 2.424830 23 C 6.327856 5.207201 4.270654 1.429236 2.801202 24 C 5.545033 4.944351 3.764556 2.452855 2.425106 25 C 4.161398 3.763890 2.486768 3.718975 1.402459 26 C 3.865336 6.248184 5.757880 10.295888 6.765831 27 C 4.872880 7.237981 6.553767 10.527726 7.370428 28 C 6.127707 8.531069 7.906742 11.862533 8.750321 29 C 6.579259 8.992341 8.555218 12.914395 9.549922 30 C 5.874878 8.222859 7.968386 12.735883 9.099140 31 C 4.533498 6.861074 6.616161 11.495570 7.771085 32 H 6.766651 7.938128 7.054424 8.902581 7.150100 33 H 5.732911 7.627707 7.224655 11.299218 8.088720 34 H 2.431062 4.181529 3.166411 7.104315 3.778839 35 H 2.119283 4.263773 4.332874 9.803785 5.702936 36 H 3.492116 1.080562 2.215686 6.607517 2.940390 37 H 4.829224 2.742000 2.729826 4.583341 2.163138 38 H 6.866917 5.070015 4.648530 2.674750 3.408172 39 H 6.187046 5.883380 4.634019 2.675893 3.408471 40 H 3.783197 4.034601 2.687246 4.593216 2.152228 41 H 4.889326 7.133893 6.273797 9.762187 6.903708 42 H 7.643478 10.059037 9.631592 13.931792 10.620130 43 H 6.520707 8.784632 8.671309 13.631088 9.876854 44 H 3.383732 5.143349 5.012093 9.889188 6.133646 45 H 2.554150 3.924915 3.538977 8.136069 4.485798 46 H 2.767142 4.797966 4.189080 8.574524 5.085194 47 H 2.690777 4.482548 4.395139 9.433952 5.581219 48 H 3.436310 5.707163 5.403769 10.242333 6.526817 21 22 23 24 25 21 C 0.000000 22 C 1.385203 0.000000 23 C 2.411816 1.402741 0.000000 24 C 2.790074 2.427806 1.401745 0.000000 25 C 2.415414 2.790016 2.411793 1.386223 0.000000 26 C 8.038729 9.080466 9.035664 7.927215 6.716357 27 C 8.702556 9.610742 9.366151 8.144262 7.059305 28 C 10.085851 10.994186 10.725085 9.481166 8.420616 29 C 10.849322 11.857334 11.714448 10.524958 9.383016 30 C 10.333175 11.441182 11.461187 10.366230 9.135284 31 C 8.979345 10.111194 10.192694 9.150208 7.887599 32 H 7.922849 8.373503 8.107622 7.346517 6.837408 33 H 9.103592 10.068870 10.130467 9.229289 8.171920 34 H 5.108985 6.003753 5.850936 4.734168 3.541306 35 H 6.804340 8.074437 8.403728 7.546527 6.171361 36 H 2.932339 4.252797 5.275537 5.288172 4.291236 37 H 1.085076 2.133078 3.389864 3.874911 3.403885 38 H 2.147335 1.084662 2.159171 3.410175 3.874649 39 H 3.874843 3.410468 2.158384 1.084778 2.148391 40 H 3.397309 3.874183 3.395171 2.143039 1.084191 41 H 8.253303 9.046872 8.671147 7.397512 6.413853 42 H 11.926526 12.923499 12.751660 11.541526 10.421485 43 H 11.064691 12.224898 12.327788 11.278510 10.014875 44 H 7.098132 8.256980 8.570626 7.793856 6.557315 45 H 5.426032 6.527703 6.827928 6.109282 4.918546 46 H 6.442093 7.429286 7.308241 6.150798 4.920449 47 H 6.779011 7.935139 8.090058 7.124734 5.812764 48 H 7.832578 8.935470 8.935627 7.822577 6.540396 26 27 28 29 30 26 C 0.000000 27 C 1.395910 0.000000 28 C 2.410304 1.386701 0.000000 29 C 2.829280 2.430473 1.386428 0.000000 30 C 2.445868 2.787275 2.383030 1.391386 0.000000 31 C 1.396727 2.380960 2.724299 2.396730 1.385629 32 H 5.638293 5.629437 6.454828 7.218841 7.226504 33 H 3.163231 3.683933 4.097655 4.094848 3.621586 34 H 3.196217 3.611382 4.996520 5.879396 5.636227 35 H 2.765114 4.043005 5.001111 5.058357 4.105298 36 H 7.302320 8.314192 9.602143 10.032833 9.218696 37 H 8.341826 9.146937 10.517405 11.167303 10.526706 38 H 10.058691 10.634560 12.020301 12.854116 12.391862 39 H 8.150237 8.182467 9.464967 10.601079 10.584226 40 H 5.897446 6.123871 7.462327 8.473547 8.317755 41 H 2.147497 1.082750 2.148322 3.405875 3.869937 42 H 3.913246 3.406977 2.148860 1.084163 2.164793 43 H 3.413056 3.871190 3.380956 2.164689 1.084449 44 H 2.742013 3.991975 4.931935 4.989357 4.054719 45 H 3.462760 4.491335 5.717433 6.141308 5.436163 46 H 3.324126 3.653946 4.733628 5.438512 5.221743 47 H 4.007961 4.727074 5.638547 5.958992 5.404774 48 H 2.666612 3.192116 3.927448 4.234295 3.845793 31 32 33 34 35 31 C 0.000000 32 H 6.485885 0.000000 33 H 3.118418 4.162491 0.000000 34 H 4.435591 5.020105 4.971527 0.000000 35 H 2.833865 7.123859 4.783827 3.479600 0.000000 36 H 7.858936 8.741202 8.550668 5.223983 5.207010 37 H 9.149382 8.377568 9.278989 5.637182 6.817717 38 H 11.045756 9.127376 10.908469 7.027159 8.943021 39 H 9.445585 7.402111 9.505359 5.022496 8.084619 40 H 7.129618 6.475792 7.585902 2.757293 5.630150 41 H 3.369531 5.288588 4.240766 3.171404 4.523045 42 H 3.390734 8.002110 4.862012 6.933424 6.065334 43 H 2.136356 8.015613 4.126201 6.557513 4.577490 44 H 2.809095 5.155180 2.682106 3.643059 2.561367 45 H 4.107627 4.597731 3.789304 2.556658 3.021118 46 H 4.247831 7.419812 6.259201 2.651610 3.062893 47 H 4.427758 8.597277 6.840034 3.881782 2.513496 48 H 3.064316 7.889440 5.744995 3.746693 2.475771 36 37 38 39 40 36 H 0.000000 37 H 2.312854 0.000000 38 H 4.712838 2.457188 0.000000 39 H 6.302144 4.959649 4.305822 0.000000 40 H 4.763137 4.300683 4.958827 2.472909 0.000000 41 H 8.210929 8.808458 10.092402 7.334058 5.433674 42 H 11.095617 12.250412 13.925625 11.576159 9.491723 43 H 9.731320 11.175132 13.144415 11.548639 9.238883 44 H 6.034526 7.109583 9.064505 8.308898 6.115095 45 H 4.830518 5.527269 7.346064 6.681062 4.607064 46 H 5.808953 6.878067 8.454565 6.377246 4.041268 47 H 5.372671 6.965329 8.864399 7.543145 5.155884 48 H 6.703270 8.112585 9.924790 8.087713 5.702744 41 42 43 44 45 41 H 0.000000 42 H 4.291289 0.000000 43 H 4.953930 2.522942 0.000000 44 H 4.477064 5.989582 4.533646 0.000000 45 H 4.567112 7.200579 6.087146 1.772236 0.000000 46 H 3.494826 6.393023 6.056469 4.767278 4.408129 47 H 4.896578 6.872463 5.984034 4.909723 4.823197 48 H 3.556770 5.130740 4.542087 4.415796 4.737551 46 47 48 46 H 0.000000 47 H 1.775401 0.000000 48 H 1.774650 1.771091 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2295881 0.0722157 0.0655256 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2349227347 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-53453.chk" B after Tr= -0.000029 -0.000007 0.000011 Rot= 1.000000 0.000000 -0.000001 0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40649283. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 3292. Iteration 1 A*A^-1 deviation from orthogonality is 1.75D-15 for 2839 2725. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 3292. Iteration 1 A^-1*A deviation from orthogonality is 1.60D-15 for 1614 1397. Error on total polarization charges = 0.00935 SCF Done: E(RAPF) = -1794.20712089 A.U. after 4 cycles NFock= 4 Conv=0.50D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000019 0.000000222 0.000000208 2 9 0.000000310 0.000000781 0.000000443 3 9 -0.000000017 0.000000724 0.000000055 4 8 0.000000136 0.000000082 -0.000000443 5 7 0.000000205 0.000000191 0.000000282 6 7 0.000000702 -0.000000435 0.000000769 7 7 0.000000216 -0.000000193 0.000000582 8 7 -0.000000148 0.000000036 -0.000000222 9 7 -0.000000490 -0.000001638 -0.000000913 10 6 0.000000398 -0.000000572 0.000000428 11 6 0.000000666 0.000000160 0.000000654 12 6 0.000000369 -0.000000152 0.000000195 13 6 0.000000222 0.000000582 0.000000180 14 6 0.000000031 0.000000135 0.000000013 15 6 -0.000000308 0.000000608 -0.000000151 16 6 -0.000000242 0.000000143 -0.000000236 17 6 -0.000000063 0.000000067 -0.000000430 18 6 -0.000000237 -0.000000529 0.000000263 19 6 -0.000000322 -0.000001437 -0.000000694 20 6 -0.000000195 -0.000000451 -0.000000403 21 6 -0.000000210 -0.000000762 -0.000000607 22 6 -0.000000093 -0.000001048 -0.000000576 23 6 -0.000000452 -0.000001082 -0.000000559 24 6 -0.000000510 -0.000000875 -0.000000721 25 6 -0.000000253 -0.000000624 -0.000000379 26 6 0.000000152 0.000000501 0.000000156 27 6 0.000000156 0.000000448 0.000000032 28 6 -0.000000094 0.000000736 0.000000236 29 6 0.000000237 0.000000997 0.000000319 30 6 0.000000228 0.000000975 0.000000474 31 6 -0.000000095 0.000000899 0.000000271 32 1 0.000000483 -0.000000618 0.000000509 33 1 0.000000571 0.000000271 0.000000800 34 1 -0.000000265 -0.000000165 0.000000340 35 1 0.000000067 0.000000720 0.000000137 36 1 -0.000000054 -0.000000220 -0.000000176 37 1 -0.000000097 -0.000000681 -0.000000248 38 1 -0.000000202 -0.000001197 -0.000000491 39 1 -0.000000422 -0.000001009 -0.000000683 40 1 -0.000000323 -0.000000530 -0.000000496 41 1 -0.000000109 0.000000355 0.000000017 42 1 0.000000169 0.000001124 0.000000428 43 1 0.000000267 0.000001185 0.000000583 44 1 0.000000312 0.000000303 0.000000460 45 1 0.000000201 0.000000030 0.000000419 46 1 -0.000000307 0.000000478 -0.000000345 47 1 -0.000000337 0.000000665 -0.000000318 48 1 -0.000000234 0.000000799 -0.000000161 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001638 RMS 0.000000512 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000476 RMS 0.000000085 Search for a local minimum. Step number 25 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 25 DE= -2.50D-11 DEPred=-2.19D-11 R= 1.14D+00 Trust test= 1.14D+00 RLast= 1.11D-04 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 0 0 0 0 0 0 0 1 0 0 1 1 -1 1 -1 ITU= 1 -1 -1 1 0 Eigenvalues --- 0.00214 0.00272 0.00304 0.00396 0.00626 Eigenvalues --- 0.00814 0.00949 0.01264 0.01383 0.01623 Eigenvalues --- 0.01793 0.01884 0.02047 0.02066 0.02071 Eigenvalues --- 0.02128 0.02139 0.02171 0.02177 0.02180 Eigenvalues --- 0.02185 0.02202 0.02211 0.02213 0.02229 Eigenvalues --- 0.02235 0.02254 0.02259 0.02307 0.02421 Eigenvalues --- 0.02446 0.02492 0.03092 0.04547 0.04650 Eigenvalues --- 0.04821 0.05044 0.05423 0.05544 0.05600 Eigenvalues --- 0.05737 0.05950 0.06020 0.06616 0.07060 Eigenvalues --- 0.07371 0.08437 0.08575 0.09744 0.12665 Eigenvalues --- 0.14919 0.15464 0.15802 0.15906 0.15942 Eigenvalues --- 0.15997 0.16001 0.16002 0.16005 0.16009 Eigenvalues --- 0.16017 0.16045 0.16119 0.16842 0.18396 Eigenvalues --- 0.19049 0.19510 0.20653 0.22019 0.22103 Eigenvalues --- 0.22636 0.22857 0.23127 0.23350 0.23839 Eigenvalues --- 0.24093 0.24475 0.24658 0.24931 0.24994 Eigenvalues --- 0.25057 0.25367 0.25753 0.25828 0.26627 Eigenvalues --- 0.27321 0.27757 0.29176 0.29414 0.30732 Eigenvalues --- 0.31990 0.33309 0.34354 0.34450 0.34546 Eigenvalues --- 0.34584 0.34638 0.34734 0.34811 0.35329 Eigenvalues --- 0.35414 0.35450 0.35477 0.35490 0.35492 Eigenvalues --- 0.35673 0.35858 0.35965 0.36402 0.36704 Eigenvalues --- 0.39496 0.40188 0.40995 0.41774 0.42311 Eigenvalues --- 0.42869 0.43855 0.45356 0.45609 0.46562 Eigenvalues --- 0.46694 0.46791 0.47008 0.47379 0.47529 Eigenvalues --- 0.47937 0.48051 0.49199 0.51359 0.52200 Eigenvalues --- 0.52781 0.53982 0.54765 0.56753 0.59172 Eigenvalues --- 0.62747 0.67791 1.26086 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 25 24 23 22 21 20 19 18 17 16 RFO step: Lambda=-1.06618677D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.13739211D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003952 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28399 0.00000 0.00000 0.00000 0.00000 3.28399 R2 3.24078 -0.00000 0.00000 0.00000 0.00000 3.24078 R3 2.56040 -0.00000 0.00000 0.00000 0.00000 2.56040 R4 2.54003 0.00000 0.00000 0.00000 0.00000 2.54003 R5 2.65202 0.00000 0.00000 -0.00000 -0.00000 2.65202 R6 1.84700 0.00000 0.00000 0.00000 0.00000 1.84701 R7 2.55187 0.00000 0.00000 0.00000 0.00000 2.55187 R8 2.54375 -0.00000 0.00000 -0.00000 -0.00000 2.54375 R9 2.73198 0.00000 0.00000 0.00000 0.00000 2.73198 R10 2.49770 -0.00000 0.00000 -0.00000 -0.00000 2.49770 R11 2.56659 0.00000 0.00000 0.00000 0.00000 2.56659 R12 2.49786 -0.00000 0.00000 -0.00000 -0.00000 2.49785 R13 2.46561 0.00000 0.00000 -0.00000 -0.00000 2.46561 R14 2.60519 0.00000 0.00000 0.00000 0.00000 2.60519 R15 2.19787 -0.00000 0.00000 -0.00000 -0.00000 2.19787 R16 2.04441 -0.00000 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D121 3.13882 -0.00000 0.00000 -0.00000 -0.00000 3.13881 D122 -0.00061 -0.00000 0.00000 -0.00000 -0.00000 -0.00061 D123 -0.00349 -0.00000 0.00000 -0.00000 -0.00000 -0.00349 D124 3.14026 0.00000 0.00000 -0.00000 -0.00000 3.14026 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000241 0.000006 NO RMS Displacement 0.000040 0.000004 NO Predicted change in Energy=-3.028419D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965002 7.977802 6.696174 2 9 0 -2.000551 10.814033 2.790451 3 9 0 2.384594 9.355884 -0.047434 4 8 0 1.084291 8.430104 4.473321 5 7 0 1.112232 11.209733 5.093611 6 7 0 2.117122 10.937274 5.953568 7 7 0 2.694578 12.634696 4.573021 8 7 0 -0.488040 7.380425 6.491698 9 7 0 3.764714 4.202459 11.976121 10 6 0 3.038854 11.816510 5.600983 11 6 0 1.474398 12.219264 4.280187 12 6 0 -0.110565 10.438694 5.111385 13 6 0 -0.053994 9.196422 4.179092 14 6 0 -1.351647 8.342113 4.377329 15 6 0 -1.365902 7.116374 3.454366 16 6 0 -1.473547 7.894166 5.808169 17 6 0 -2.183208 7.277918 8.052644 18 6 0 -0.863212 7.031633 7.771602 19 6 0 2.980860 4.684897 11.265105 20 6 0 0.124511 6.436282 8.682370 21 6 0 -0.109834 6.366584 10.063977 22 6 0 0.820467 5.791123 10.913785 23 6 0 2.016707 5.277016 10.391881 24 6 0 2.266415 5.348562 9.014413 25 6 0 1.326435 5.923410 8.173223 26 6 0 0.067778 9.647529 2.727445 27 6 0 1.184460 9.289985 1.969983 28 6 0 1.297015 9.716454 0.655298 29 6 0 0.330567 10.498864 0.042115 30 6 0 -0.788109 10.862858 0.785100 31 6 0 -0.898396 10.436319 2.098824 32 1 0 3.991820 11.872400 6.110044 33 1 0 0.826345 12.616698 3.511561 34 1 0 0.907652 7.989443 5.327671 35 1 0 -2.211407 8.975225 4.141365 36 1 0 -2.733402 7.070021 8.959110 37 1 0 -1.019817 6.780997 10.485381 38 1 0 0.631581 5.744554 11.980859 39 1 0 3.191745 4.951477 8.610889 40 1 0 1.515245 5.972314 7.106719 41 1 0 1.959312 8.679503 2.416373 42 1 0 0.452553 10.813427 -0.988214 43 1 0 -1.576568 11.472914 0.358257 44 1 0 -0.940311 11.089414 4.830625 45 1 0 -0.256487 10.114566 6.143209 46 1 0 -0.483922 6.497370 3.634075 47 1 0 -2.259249 6.513439 3.636405 48 1 0 -1.368439 7.423865 2.405817 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.922301 0.000000 3 F 8.717427 5.423033 0.000000 4 O 4.641382 4.246342 4.794276 0.000000 5 N 5.444026 3.892371 5.611239 2.848136 0.000000 6 N 5.927724 5.193816 6.211630 3.089299 1.350393 7 N 7.630549 5.341967 5.674090 4.503505 2.192111 8 N 2.556170 5.270349 7.410446 2.765483 4.379397 9 N 9.349873 12.701485 13.154025 9.019404 10.173813 10 C 7.209813 5.856591 6.195752 4.069359 2.082660 11 C 6.598126 4.033517 5.268368 3.814082 1.346097 12 C 4.088442 3.016565 5.831956 2.422651 1.445700 13 C 4.036670 2.886880 4.882178 1.403391 2.499970 14 C 2.848276 3.008264 5.879265 2.439416 3.847987 15 C 3.715979 3.810019 5.598591 2.961013 5.058049 16 C 1.737811 4.232018 7.163096 2.934549 4.264954 17 C 1.714949 6.342567 9.528590 4.981530 5.922413 18 C 2.543481 6.357040 8.779960 4.077640 5.341398 19 C 8.189726 11.584495 12.253455 7.984477 9.173471 20 C 3.983259 7.641683 9.478477 4.755271 6.053150 21 C 4.700011 8.732628 10.835069 6.077786 7.046564 22 C 6.074502 9.958731 11.631953 6.965157 7.957442 23 C 6.765347 10.226371 11.213910 6.770577 8.005427 24 C 6.297210 9.317515 9.909069 5.613807 7.145498 25 C 4.981830 7.997579 8.971107 4.475648 6.121691 26 C 5.266550 2.375434 3.626658 2.358708 3.021607 27 C 6.424698 3.624940 2.348326 2.648798 3.667111 28 C 7.594727 4.078909 1.344125 4.034507 4.686433 29 C 7.841749 3.617567 2.352329 4.948076 5.160809 30 C 6.928435 2.343892 3.609727 4.798661 4.721746 31 C 5.608101 1.354903 4.068389 3.687029 3.689112 32 H 7.994299 6.931692 6.843286 4.793954 3.124786 33 H 6.784942 3.429424 5.072227 4.303381 2.136391 34 H 4.107357 4.782618 5.739361 0.977393 3.235260 35 H 2.844258 2.291428 6.230102 3.356929 4.116597 36 H 2.449201 7.253072 10.608340 6.045404 6.846035 37 H 4.424271 8.742950 11.364869 6.579642 7.295925 38 H 6.771314 10.820875 12.680480 7.986254 8.805304 39 H 7.122521 9.757408 9.747659 5.801869 7.474047 40 H 4.925763 7.377889 7.961546 3.627842 5.625441 41 H 6.561856 4.514052 2.590115 2.249199 3.779843 42 H 8.875262 4.505112 2.596591 5.992302 6.130321 43 H 7.369718 2.555279 4.509679 5.768241 5.451833 44 H 4.154730 2.315655 6.152689 3.361341 2.072818 45 H 3.493935 3.843436 6.773106 2.724633 2.043144 46 H 4.209975 4.652467 5.472932 2.626610 5.185009 47 H 3.464770 4.390635 6.573845 3.943765 5.962005 48 H 4.611184 3.469978 4.882253 3.361989 5.264101 6 7 8 9 10 6 N 0.000000 7 N 2.262876 0.000000 8 N 4.441579 6.435661 0.000000 9 N 9.183868 11.271809 7.633104 0.000000 10 C 1.321727 1.358182 5.736828 9.957059 0.000000 11 C 2.203814 1.321808 5.670653 11.346458 2.086681 12 C 2.433195 3.602927 3.376501 10.051518 3.472307 13 C 3.300465 4.419452 2.972270 10.015780 4.295619 14 C 4.609961 5.902246 2.478147 10.052637 5.731078 15 C 5.742537 6.941956 3.172657 10.365058 6.789780 16 C 4.708985 6.432066 1.304747 8.894476 5.982429 17 C 6.024105 8.037142 2.306654 7.760792 7.340258 18 C 5.238479 7.367707 1.378609 6.862937 6.544673 19 C 8.249284 10.395443 6.487261 1.163064 9.107444 20 C 5.628125 7.868439 2.462859 5.393499 6.850926 21 C 6.538042 8.792300 3.732572 4.832375 7.715843 22 C 7.264155 9.515885 4.877800 3.510128 8.333810 23 C 7.193554 9.405003 5.090139 2.592300 8.170830 24 C 6.373755 8.543830 4.252009 3.511433 7.354081 25 C 5.539935 7.737869 2.871018 4.834140 6.654128 26 C 4.033747 4.385134 4.429254 11.351393 4.667868 27 C 4.410483 4.499261 5.185517 11.517961 4.796484 28 C 5.498603 5.081129 6.535060 12.831784 5.648366 29 C 6.191062 5.538902 7.210541 13.923311 6.322343 30 C 5.929499 5.442138 6.691983 13.795943 6.224775 31 C 4.919690 4.885077 5.366957 12.576431 5.447199 32 H 2.100819 2.150900 6.355521 9.658697 1.081856 33 H 3.232641 2.148794 6.166634 12.291550 3.146614 34 H 3.247195 5.033982 1.916721 8.167370 4.388982 35 H 5.086243 6.135694 3.322265 10.948822 6.145618 36 H 6.893221 8.925600 3.350540 7.716914 8.192991 37 H 6.903068 9.111450 4.073279 5.635858 8.104723 38 H 8.093170 10.325021 5.836138 3.492077 9.130521 39 H 6.636711 8.693872 4.891992 3.494868 7.497439 40 H 5.132528 7.224804 2.524715 5.648324 6.224408 41 H 4.199307 4.564569 4.928023 10.709444 4.598691 42 H 7.139640 6.266661 8.283677 14.924787 7.149311 43 H 6.725901 6.112009 7.453351 14.709301 6.993307 44 H 3.260681 3.958115 4.089048 10.982965 4.117751 45 H 2.519292 4.186327 2.765969 9.227455 3.748319 46 H 5.644308 6.975044 2.990955 9.638840 6.676220 47 H 6.640193 7.930160 3.470092 10.544174 7.749323 48 H 6.089311 6.953966 4.179882 11.327728 6.994901 11 12 13 14 15 11 C 0.000000 12 C 2.524565 0.000000 13 C 3.388772 1.554223 0.000000 14 C 4.798778 2.544558 1.566220 0.000000 15 C 5.898200 3.919106 2.563773 1.534438 0.000000 16 C 5.452667 2.969487 2.522874 1.504267 2.481318 17 C 7.212934 4.789297 4.818570 3.915603 4.673142 18 C 6.675771 4.387630 4.271682 3.671105 4.347229 19 C 10.383891 8.973926 8.931728 8.921171 9.263588 20 C 7.392179 5.369032 5.284861 4.934026 5.478676 21 C 8.379492 6.411728 6.530159 6.146770 6.769554 22 C 9.260306 7.492302 7.597160 7.345126 7.885394 23 C 9.265080 7.684520 7.632057 7.544233 7.934381 24 C 8.381333 6.840548 6.600807 6.599565 6.872628 25 C 7.403743 5.641597 5.345210 5.237466 5.562325 26 C 3.317138 2.518118 1.524993 2.537912 2.998432 27 C 3.741895 3.586785 2.534302 3.622929 3.665013 28 C 4.408553 4.728596 3.809564 4.770507 4.656857 29 C 4.714804 5.088783 4.354173 5.125964 5.095361 30 C 4.378859 4.399514 3.851638 4.424459 4.636266 31 C 3.683393 3.113874 2.564737 3.127735 3.616364 32 H 3.131471 4.458968 5.220924 6.634597 7.640523 33 H 1.081069 2.860234 3.594285 4.874965 5.921383 34 H 4.394293 2.661274 1.923745 2.476278 3.072550 35 H 4.912048 2.737922 2.169051 1.093480 2.154571 36 H 8.130966 5.747366 5.877872 4.951785 5.672250 37 H 8.619762 6.563941 6.821757 6.313120 7.047512 38 H 10.096166 8.353167 8.558795 8.276120 8.864136 39 H 8.632787 7.298036 6.942277 7.075440 7.214476 40 H 6.856774 5.154917 4.629081 4.613522 4.790571 41 H 4.029746 3.826517 2.725396 3.862853 3.818095 42 H 5.547665 6.136989 5.438046 6.176697 6.059001 43 H 5.024635 5.080452 4.701002 5.099553 5.348804 44 H 2.722198 1.091211 2.189401 2.814666 4.226141 45 H 3.300995 1.091336 2.177555 2.731171 4.177300 46 H 6.082150 4.225621 2.786891 2.169896 1.092406 47 H 6.849161 4.711691 3.515118 2.171809 1.093041 48 H 5.881397 4.241643 2.830941 2.174930 1.092708 16 17 18 19 20 16 C 0.000000 17 C 2.433321 0.000000 18 C 2.229695 1.371871 0.000000 19 C 7.740755 6.611449 5.699879 0.000000 20 C 3.597256 2.535838 1.469538 4.230436 0.000000 21 C 4.722830 3.029005 2.502969 3.717952 1.403073 22 C 5.979348 4.406671 3.774514 2.452439 2.424829 23 C 6.327856 5.207199 4.270653 1.429236 2.801201 24 C 5.545035 4.944346 3.764555 2.452855 2.425106 25 C 4.161401 3.763885 2.486768 3.718974 1.402459 26 C 3.865336 6.248179 5.757879 10.295892 6.765831 27 C 4.872882 7.237981 6.553770 10.527734 7.370431 28 C 6.127709 8.531069 7.906745 11.862541 8.750324 29 C 6.579260 8.992338 8.555219 12.914401 9.549924 30 C 5.874877 8.222852 7.968383 12.735887 9.099139 31 C 4.533496 6.861066 6.616157 11.495573 7.771083 32 H 6.766662 7.938132 7.054441 8.902634 7.150128 33 H 5.732907 7.627675 7.224646 11.299241 8.088720 34 H 2.431062 4.181526 3.166411 7.104318 3.778840 35 H 2.119283 4.263772 4.332874 9.803786 5.702936 36 H 3.492117 1.080562 2.215685 6.607512 2.940387 37 H 4.829216 2.742010 2.729825 4.583342 2.163138 38 H 6.866913 5.070020 4.648529 2.674750 3.408171 39 H 6.187051 5.883373 4.634019 2.675892 3.408471 40 H 3.783203 4.034592 2.687245 4.593216 2.152228 41 H 4.889331 7.133896 6.273802 9.762197 6.903714 42 H 7.643479 10.059035 9.631592 13.931799 10.620133 43 H 6.520704 8.784623 8.671305 13.631091 9.876851 44 H 3.383718 5.143317 5.012073 9.889183 6.133631 45 H 2.554146 3.924891 3.538962 8.136064 4.485786 46 H 2.767143 4.797977 4.189084 8.574519 5.085195 47 H 2.690779 4.482564 4.395144 9.433947 5.581221 48 H 3.436310 5.707171 5.403771 10.242330 6.526817 21 22 23 24 25 21 C 0.000000 22 C 1.385203 0.000000 23 C 2.411816 1.402741 0.000000 24 C 2.790074 2.427806 1.401745 0.000000 25 C 2.415414 2.790016 2.411793 1.386223 0.000000 26 C 8.038709 9.080450 9.035667 7.927237 6.716381 27 C 8.702540 9.610730 9.366158 8.144288 7.059332 28 C 10.085836 10.994175 10.725092 9.481192 8.420643 29 C 10.849305 11.857320 11.714453 10.524982 9.383040 30 C 10.333155 11.441166 11.461189 10.366251 9.135305 31 C 8.979323 10.111176 10.192695 9.150228 7.887620 32 H 7.922825 8.373491 8.107669 7.346621 6.837505 33 H 9.103544 10.068835 10.130483 9.229354 8.171982 34 H 5.108967 6.003740 5.850939 4.734190 3.541333 35 H 6.804333 8.074431 8.403728 7.546533 6.171368 36 H 2.932348 4.252801 5.275531 5.288161 4.291225 37 H 1.085076 2.133079 3.389864 3.874911 3.403885 38 H 2.147336 1.084662 2.159171 3.410175 3.874649 39 H 3.874844 3.410468 2.158383 1.084778 2.148391 40 H 3.397309 3.874184 3.395171 2.143039 1.084191 41 H 8.253291 9.046863 8.671156 7.397541 6.413884 42 H 11.926509 12.923486 12.751666 11.541551 10.421509 43 H 11.064669 12.224880 12.327789 11.278530 10.014894 44 H 7.098083 8.256941 8.570618 7.793879 6.557340 45 H 5.425984 6.527663 6.827922 6.109308 4.918576 46 H 6.442103 7.429293 7.308238 6.150784 4.920435 47 H 6.779029 7.935152 8.090055 7.124713 5.812742 48 H 7.832582 8.935473 8.935625 7.822569 6.540388 26 27 28 29 30 26 C 0.000000 27 C 1.395911 0.000000 28 C 2.410304 1.386701 0.000000 29 C 2.829280 2.430473 1.386428 0.000000 30 C 2.445868 2.787276 2.383030 1.391386 0.000000 31 C 1.396727 2.380960 2.724299 2.396730 1.385629 32 H 5.638274 5.629409 6.454792 7.218805 7.226474 33 H 3.163262 3.683982 4.097705 4.094883 3.621603 34 H 3.196218 3.611385 4.996522 5.879398 5.636228 35 H 2.765112 4.043005 5.001111 5.058356 4.105295 36 H 7.302315 8.314191 9.602143 10.032830 9.218688 37 H 8.341789 9.146905 10.517373 11.167268 10.526667 38 H 10.058665 10.634537 12.020279 12.854092 12.391834 39 H 8.150276 8.182511 9.465011 10.601120 10.584264 40 H 5.897492 6.123922 7.462375 8.473592 8.317796 41 H 2.147497 1.082750 2.148322 3.405875 3.869937 42 H 3.913246 3.406977 2.148860 1.084163 2.164793 43 H 3.413056 3.871190 3.380956 2.164689 1.084449 44 H 2.742015 3.991976 4.931937 4.989360 4.054722 45 H 3.462761 4.491333 5.717432 6.141308 5.436165 46 H 3.324132 3.653957 4.733639 5.438522 5.221750 47 H 4.007965 4.727082 5.638556 5.959000 5.404779 48 H 2.666617 3.192123 3.927458 4.234304 3.845800 31 32 33 34 35 31 C 0.000000 32 H 6.485864 0.000000 33 H 3.118431 4.162490 0.000000 34 H 4.435591 5.020116 4.971555 0.000000 35 H 2.833861 7.123857 4.783818 3.479600 0.000000 36 H 7.858927 8.741203 8.550627 5.223979 5.207009 37 H 9.149343 8.377498 9.278895 5.637150 6.817702 38 H 11.045728 9.127331 10.908405 7.027137 8.943012 39 H 9.445621 7.402265 9.505466 5.022534 8.084630 40 H 7.129658 6.475941 7.586013 2.757353 5.630163 41 H 3.369531 5.288562 4.240820 3.171408 4.523046 42 H 3.390734 8.002069 4.862045 6.933426 6.065332 43 H 2.136356 8.015584 4.126204 6.557514 4.577486 44 H 2.809098 5.155182 2.682089 3.643055 2.561359 45 H 4.107630 4.597738 3.789296 2.556652 3.021123 46 H 4.247836 7.419814 6.259232 2.651607 3.062893 47 H 4.427761 8.597280 6.840047 3.881781 2.513497 48 H 3.064321 7.889432 5.745020 3.746691 2.475770 36 37 38 39 40 36 H 0.000000 37 H 2.312879 0.000000 38 H 4.712848 2.457190 0.000000 39 H 6.302130 4.959649 4.305822 0.000000 40 H 4.763120 4.300682 4.958828 2.472910 0.000000 41 H 8.210932 8.808429 10.092382 7.334106 5.433730 42 H 11.095614 12.250378 13.925601 11.576200 9.491767 43 H 9.731310 11.175092 13.144386 11.548674 9.238920 44 H 6.034491 7.109504 9.064448 8.308945 6.115152 45 H 4.830492 5.527189 7.346007 6.681111 4.607130 46 H 5.808966 6.878083 8.454577 6.377224 4.041239 47 H 5.372689 6.965360 8.864422 7.543112 5.155841 48 H 6.703281 8.112593 9.924796 8.087701 5.702729 41 42 43 44 45 41 H 0.000000 42 H 4.291289 0.000000 43 H 4.953930 2.522943 0.000000 44 H 4.477064 5.989586 4.533649 0.000000 45 H 4.567108 7.200579 6.087149 1.772236 0.000000 46 H 3.494838 6.393034 6.056475 4.767273 4.408127 47 H 4.896587 6.872472 5.984037 4.909716 4.823197 48 H 3.556778 5.130749 4.542093 4.415794 4.737552 46 47 48 46 H 0.000000 47 H 1.775401 0.000000 48 H 1.774650 1.771091 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2295884 0.0722156 0.0655256 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2346168444 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-53453.chk" B after Tr= 0.000035 0.000010 -0.000016 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= 40649283. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 3296. Iteration 1 A*A^-1 deviation from orthogonality is 2.46D-15 for 1100 308. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 3296. Iteration 1 A^-1*A deviation from orthogonality is 2.57D-15 for 2849 2420. Error on total polarization charges = 0.00935 SCF Done: E(RAPF) = -1794.20712089 A.U. after 4 cycles NFock= 4 Conv=0.60D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000119 0.000000160 0.000000180 2 9 0.000000247 0.000000822 0.000000449 3 9 -0.000000049 0.000000706 0.000000091 4 8 0.000000060 0.000000130 -0.000000294 5 7 0.000000216 -0.000000273 0.000000633 6 7 0.000000277 -0.000000187 0.000000377 7 7 0.000000819 -0.000000203 0.000000794 8 7 -0.000000001 -0.000000137 -0.000000423 9 7 -0.000000527 -0.000001618 -0.000000937 10 6 0.000000442 -0.000000355 0.000000376 11 6 0.000000480 -0.000000027 0.000000663 12 6 0.000000414 0.000000274 0.000000283 13 6 0.000000066 0.000000410 0.000000111 14 6 -0.000000078 0.000000115 -0.000000030 15 6 -0.000000261 0.000000732 -0.000000140 16 6 -0.000000308 0.000000291 0.000000067 17 6 -0.000000263 -0.000000042 -0.000000210 18 6 -0.000000161 -0.000000141 -0.000000156 19 6 -0.000000258 -0.000001451 -0.000000651 20 6 -0.000000192 -0.000000559 -0.000000460 21 6 -0.000000222 -0.000000732 -0.000000324 22 6 -0.000000335 -0.000001043 -0.000000501 23 6 -0.000000305 -0.000001156 -0.000000597 24 6 -0.000000360 -0.000000857 -0.000000678 25 6 -0.000000308 -0.000000610 -0.000000557 26 6 0.000000144 0.000000514 0.000000198 27 6 0.000000011 0.000000472 0.000000161 28 6 0.000000007 0.000000750 0.000000102 29 6 0.000000207 0.000000958 0.000000386 30 6 0.000000191 0.000000986 0.000000537 31 6 0.000000128 0.000000787 0.000000245 32 1 0.000000452 -0.000000636 0.000000488 33 1 0.000000478 0.000000329 0.000000630 34 1 -0.000000076 -0.000000257 0.000000165 35 1 0.000000045 0.000000590 0.000000153 36 1 -0.000000166 -0.000000231 -0.000000179 37 1 -0.000000121 -0.000000742 -0.000000256 38 1 -0.000000246 -0.000001221 -0.000000492 39 1 -0.000000397 -0.000000963 -0.000000731 40 1 -0.000000281 -0.000000454 -0.000000498 41 1 -0.000000080 0.000000303 0.000000027 42 1 0.000000160 0.000001131 0.000000409 43 1 0.000000278 0.000001188 0.000000563 44 1 0.000000334 0.000000304 0.000000566 45 1 0.000000257 -0.000000015 0.000000281 46 1 -0.000000310 0.000000461 -0.000000334 47 1 -0.000000301 0.000000704 -0.000000305 48 1 -0.000000225 0.000000795 -0.000000185 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001618 RMS 0.000000503 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000345 RMS 0.000000068 Search for a local minimum. Step number 26 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 26 DE= 7.09D-11 DEPred=-3.03D-11 R=-2.34D+00 Trust test=-2.34D+00 RLast= 1.23D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 0 0 0 0 0 0 0 0 1 0 0 1 1 -1 1 ITU= -1 1 -1 -1 1 0 Eigenvalues --- 0.00217 0.00264 0.00308 0.00387 0.00654 Eigenvalues --- 0.00800 0.00940 0.01207 0.01417 0.01621 Eigenvalues --- 0.01793 0.01881 0.02046 0.02066 0.02070 Eigenvalues --- 0.02128 0.02139 0.02171 0.02177 0.02181 Eigenvalues --- 0.02186 0.02202 0.02211 0.02214 0.02229 Eigenvalues --- 0.02235 0.02254 0.02260 0.02305 0.02412 Eigenvalues --- 0.02446 0.02491 0.03099 0.04523 0.04666 Eigenvalues --- 0.04809 0.05038 0.05435 0.05540 0.05596 Eigenvalues --- 0.05789 0.05940 0.06022 0.06623 0.07090 Eigenvalues --- 0.07362 0.08436 0.08556 0.09749 0.12678 Eigenvalues --- 0.15058 0.15465 0.15783 0.15874 0.15940 Eigenvalues --- 0.15997 0.16000 0.16001 0.16005 0.16007 Eigenvalues --- 0.16018 0.16047 0.16127 0.16864 0.18343 Eigenvalues --- 0.18968 0.19433 0.20621 0.21996 0.22043 Eigenvalues --- 0.22472 0.22905 0.23153 0.23390 0.23856 Eigenvalues --- 0.24118 0.24435 0.24676 0.24927 0.24987 Eigenvalues --- 0.25071 0.25366 0.25727 0.25828 0.26697 Eigenvalues --- 0.27368 0.27811 0.29261 0.29461 0.30746 Eigenvalues --- 0.31981 0.33375 0.34385 0.34449 0.34545 Eigenvalues --- 0.34598 0.34621 0.34748 0.34824 0.35330 Eigenvalues --- 0.35414 0.35451 0.35483 0.35491 0.35493 Eigenvalues --- 0.35673 0.35874 0.35964 0.36417 0.36762 Eigenvalues --- 0.39498 0.40180 0.40993 0.41781 0.42305 Eigenvalues --- 0.42873 0.43833 0.45366 0.45557 0.46553 Eigenvalues --- 0.46665 0.46789 0.46969 0.47437 0.47534 Eigenvalues --- 0.47954 0.48069 0.49269 0.51314 0.52109 Eigenvalues --- 0.52752 0.53994 0.54674 0.56745 0.59176 Eigenvalues --- 0.63048 0.67753 1.26066 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 26 25 24 23 22 21 20 19 18 17 RFO step: Lambda=-5.84502954D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.16668064D-03 Quartic linear search produced a step of -0.88419. Iteration 1 RMS(Cart)= 0.00003745 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28399 0.00000 -0.00000 0.00000 -0.00000 3.28399 R2 3.24078 -0.00000 -0.00000 -0.00000 -0.00000 3.24078 R3 2.56040 -0.00000 -0.00000 -0.00000 -0.00000 2.56039 R4 2.54003 -0.00000 -0.00000 0.00000 -0.00000 2.54003 R5 2.65202 0.00000 0.00000 0.00000 0.00000 2.65202 R6 1.84701 0.00000 -0.00000 0.00000 0.00000 1.84701 R7 2.55187 -0.00000 -0.00000 0.00000 0.00000 2.55187 R8 2.54375 0.00000 0.00000 -0.00000 -0.00000 2.54375 R9 2.73198 -0.00000 -0.00000 -0.00000 -0.00000 2.73198 R10 2.49770 0.00000 0.00000 -0.00000 -0.00000 2.49770 R11 2.56659 -0.00000 -0.00000 0.00000 -0.00000 2.56659 R12 2.49785 0.00000 0.00000 -0.00000 0.00000 2.49785 R13 2.46561 -0.00000 0.00000 -0.00000 -0.00000 2.46561 R14 2.60519 0.00000 -0.00000 0.00000 0.00000 2.60519 R15 2.19787 -0.00000 0.00000 -0.00000 -0.00000 2.19787 R16 2.04441 -0.00000 -0.00000 0.00000 -0.00000 2.04441 R17 2.04293 0.00000 0.00000 -0.00000 -0.00000 2.04293 R18 2.93706 0.00000 0.00000 -0.00000 0.00000 2.93706 R19 2.06209 -0.00000 -0.00000 0.00000 -0.00000 2.06209 R20 2.06233 -0.00000 -0.00000 0.00000 -0.00000 2.06233 R21 2.95973 0.00000 -0.00000 0.00000 -0.00000 2.95973 R22 2.88182 0.00000 -0.00000 0.00000 0.00000 2.88182 R23 2.89967 -0.00000 0.00000 -0.00000 -0.00000 2.89967 R24 2.84265 0.00000 0.00000 0.00000 0.00000 2.84265 R25 2.06638 -0.00000 -0.00000 0.00000 0.00000 2.06638 R26 2.06435 0.00000 0.00000 -0.00000 0.00000 2.06435 R27 2.06555 -0.00000 -0.00000 0.00000 -0.00000 2.06555 R28 2.06492 0.00000 -0.00000 0.00000 0.00000 2.06492 R29 2.59246 0.00000 0.00000 -0.00000 0.00000 2.59246 R30 2.04197 0.00000 0.00000 -0.00000 -0.00000 2.04197 R31 2.77702 -0.00000 0.00000 -0.00000 -0.00000 2.77702 R32 2.70086 0.00000 -0.00000 0.00000 -0.00000 2.70086 R33 2.65142 0.00000 0.00000 -0.00000 0.00000 2.65142 R34 2.65026 0.00000 0.00000 -0.00000 -0.00000 2.65026 R35 2.61765 -0.00000 -0.00000 -0.00000 -0.00000 2.61765 R36 2.05050 -0.00000 -0.00000 -0.00000 -0.00000 2.05050 R37 2.65080 0.00000 0.00000 -0.00000 0.00000 2.65080 R38 2.04971 0.00000 -0.00000 0.00000 0.00000 2.04971 R39 2.64891 0.00000 -0.00000 -0.00000 -0.00000 2.64891 R40 2.61958 -0.00000 0.00000 -0.00000 0.00000 2.61958 R41 2.04993 0.00000 0.00000 0.00000 0.00000 2.04993 R42 2.04882 0.00000 -0.00000 -0.00000 -0.00000 2.04882 R43 2.63789 -0.00000 -0.00000 0.00000 -0.00000 2.63789 R44 2.63943 0.00000 -0.00000 0.00000 0.00000 2.63943 R45 2.62049 0.00000 0.00000 -0.00000 0.00000 2.62049 R46 2.04610 0.00000 0.00000 -0.00000 -0.00000 2.04610 R47 2.61997 -0.00000 0.00000 -0.00000 -0.00000 2.61997 R48 2.62934 0.00000 0.00000 0.00000 0.00000 2.62934 R49 2.04877 -0.00000 0.00000 -0.00000 -0.00000 2.04877 R50 2.61846 -0.00000 -0.00000 -0.00000 -0.00000 2.61846 R51 2.04931 0.00000 -0.00000 0.00000 0.00000 2.04931 A1 1.56409 0.00000 0.00000 -0.00000 0.00000 1.56409 A2 1.85758 0.00000 0.00000 -0.00000 -0.00000 1.85758 A3 1.91338 -0.00000 -0.00000 0.00000 0.00000 1.91338 A4 2.11061 0.00000 -0.00000 -0.00000 -0.00000 2.11061 A5 2.25878 0.00000 0.00000 -0.00000 0.00000 2.25878 A6 1.78733 0.00000 0.00000 -0.00000 -0.00000 1.78733 A7 1.78476 -0.00000 0.00000 0.00000 0.00000 1.78476 A8 1.96107 -0.00000 -0.00000 0.00000 0.00000 1.96107 A9 2.01072 0.00000 -0.00000 0.00000 -0.00000 2.01072 A10 2.12132 -0.00000 -0.00000 0.00000 0.00000 2.12132 A11 2.15113 -0.00000 0.00000 -0.00000 0.00000 2.15113 A12 1.92858 0.00000 -0.00000 -0.00000 -0.00000 1.92858 A13 2.14607 0.00000 0.00000 0.00000 0.00000 2.14607 A14 2.20848 -0.00000 0.00000 -0.00000 -0.00000 2.20848 A15 1.96939 -0.00000 -0.00000 0.00000 -0.00000 1.96939 A16 1.89858 0.00000 0.00000 -0.00000 0.00000 1.89858 A17 1.85784 -0.00000 -0.00000 -0.00000 -0.00000 1.85784 A18 1.92835 0.00000 0.00000 -0.00000 0.00000 1.92835 A19 1.91199 0.00000 -0.00000 0.00000 -0.00000 1.91199 A20 1.89515 -0.00000 0.00000 -0.00000 0.00000 1.89515 A21 1.91794 -0.00000 -0.00000 0.00000 -0.00000 1.91794 A22 1.92584 -0.00000 0.00000 -0.00000 0.00000 1.92584 A23 1.87165 0.00000 -0.00000 0.00000 0.00000 1.87165 A24 1.90699 0.00000 0.00000 -0.00000 0.00000 1.90699 A25 1.91502 -0.00000 0.00000 0.00000 0.00000 1.91502 A26 1.92623 -0.00000 -0.00000 0.00000 0.00000 1.92623 A27 1.94689 -0.00000 -0.00000 0.00000 0.00000 1.94689 A28 1.92833 0.00000 0.00000 -0.00000 0.00000 1.92833 A29 1.88421 0.00000 0.00000 -0.00000 -0.00000 1.88421 A30 1.91082 0.00000 -0.00000 0.00000 -0.00000 1.91082 A31 1.90224 0.00000 -0.00000 0.00000 0.00000 1.90224 A32 1.89015 -0.00000 0.00000 -0.00000 -0.00000 1.89015 A33 1.92431 -0.00000 -0.00000 -0.00000 -0.00000 1.92431 A34 1.92629 0.00000 -0.00000 0.00000 0.00000 1.92629 A35 1.93096 0.00000 0.00000 -0.00000 0.00000 1.93096 A36 1.89643 0.00000 -0.00000 0.00000 -0.00000 1.89643 A37 1.89567 0.00000 0.00000 -0.00000 0.00000 1.89567 A38 1.88930 -0.00000 0.00000 -0.00000 -0.00000 1.88930 A39 1.98177 0.00000 0.00000 -0.00000 -0.00000 1.98177 A40 2.14274 0.00000 -0.00000 0.00000 -0.00000 2.14274 A41 2.15838 -0.00000 0.00000 0.00000 0.00000 2.15838 A42 1.92822 -0.00000 -0.00000 0.00000 0.00000 1.92822 A43 2.10590 0.00000 -0.00000 -0.00000 -0.00000 2.10590 A44 2.24879 0.00000 0.00000 -0.00000 0.00000 2.24879 A45 1.98955 0.00000 -0.00000 -0.00000 -0.00000 1.98955 A46 2.08861 -0.00000 -0.00000 -0.00000 -0.00000 2.08861 A47 2.20493 0.00000 0.00000 0.00000 0.00000 2.20493 A48 2.11548 0.00000 0.00000 -0.00000 0.00000 2.11548 A49 2.09345 -0.00000 0.00000 0.00000 0.00000 2.09345 A50 2.07426 0.00000 -0.00000 -0.00000 -0.00000 2.07426 A51 2.10897 -0.00000 0.00000 0.00000 0.00000 2.10897 A52 2.09847 0.00000 0.00000 0.00000 0.00000 2.09847 A53 2.07560 -0.00000 -0.00000 -0.00000 -0.00000 2.07559 A54 2.09063 -0.00000 0.00000 0.00000 0.00000 2.09063 A55 2.09951 -0.00000 -0.00000 -0.00000 -0.00000 2.09951 A56 2.09301 0.00000 0.00000 -0.00000 -0.00000 2.09301 A57 2.09417 0.00000 -0.00000 0.00000 0.00000 2.09417 A58 2.09597 -0.00000 0.00000 0.00000 0.00000 2.09597 A59 2.09304 -0.00000 -0.00000 -0.00000 -0.00000 2.09304 A60 2.09057 0.00000 0.00000 0.00000 0.00000 2.09057 A61 2.09303 0.00000 0.00000 -0.00000 0.00000 2.09303 A62 2.09958 -0.00000 -0.00000 0.00000 -0.00000 2.09958 A63 2.10886 -0.00000 0.00000 0.00000 0.00000 2.10886 A64 2.08274 0.00000 0.00000 0.00000 0.00000 2.08274 A65 2.09156 -0.00000 -0.00000 -0.00000 -0.00000 2.09156 A66 2.09976 -0.00000 -0.00000 0.00000 0.00000 2.09976 A67 2.14152 0.00000 -0.00000 -0.00000 -0.00000 2.14152 A68 2.04182 -0.00000 0.00000 0.00000 0.00000 2.04182 A69 2.09510 -0.00000 0.00000 -0.00000 -0.00000 2.09510 A70 2.08655 -0.00000 -0.00000 -0.00000 -0.00000 2.08655 A71 2.10154 0.00000 -0.00000 0.00000 0.00000 2.10154 A72 2.07013 0.00000 -0.00000 0.00000 0.00000 2.07013 A73 2.07623 -0.00000 0.00000 -0.00000 -0.00000 2.07623 A74 2.13682 -0.00000 -0.00000 0.00000 -0.00000 2.13682 A75 2.06226 0.00000 0.00000 -0.00000 0.00000 2.06226 A76 2.10090 -0.00000 0.00000 -0.00000 0.00000 2.10090 A77 2.12003 -0.00000 -0.00000 0.00000 -0.00000 2.12003 A78 2.08259 0.00000 -0.00000 0.00000 0.00000 2.08259 A79 2.11945 -0.00000 -0.00000 0.00000 -0.00000 2.11945 A80 2.08114 0.00000 0.00000 -0.00000 0.00000 2.08114 A81 2.08334 0.00000 -0.00000 -0.00000 -0.00000 2.08334 A82 2.05206 -0.00000 0.00000 0.00000 0.00000 2.05206 A83 2.14778 -0.00000 -0.00000 -0.00000 -0.00000 2.14778 A84 3.14103 0.00000 -0.00000 0.00000 -0.00000 3.14103 A85 3.14245 0.00000 0.00000 0.00000 0.00000 3.14245 D1 0.00082 -0.00000 -0.00000 0.00000 0.00000 0.00082 D2 3.11687 -0.00000 -0.00001 0.00001 -0.00000 3.11686 D3 0.00676 0.00000 0.00000 -0.00000 -0.00000 0.00676 D4 -3.11186 0.00000 -0.00000 -0.00000 -0.00000 -3.11186 D5 1.27052 0.00000 0.00000 -0.00000 0.00000 1.27052 D6 -0.83348 -0.00000 0.00000 -0.00000 0.00000 -0.83348 D7 -2.93207 0.00000 0.00000 -0.00000 0.00000 -2.93207 D8 0.00187 -0.00000 0.00000 0.00000 0.00000 0.00187 D9 3.11518 -0.00000 -0.00000 -0.00000 -0.00001 3.11518 D10 -0.00285 0.00000 -0.00000 -0.00000 -0.00000 -0.00285 D11 -3.13384 -0.00000 -0.00000 0.00000 -0.00000 -3.13384 D12 -3.11305 0.00000 0.00000 0.00000 0.00001 -3.11304 D13 0.03915 0.00000 0.00000 0.00000 0.00001 0.03915 D14 -1.56340 -0.00000 -0.00002 -0.00001 -0.00003 -1.56343 D15 2.57342 -0.00000 -0.00002 -0.00001 -0.00003 2.57339 D16 0.53433 -0.00000 -0.00002 -0.00001 -0.00003 0.53430 D17 1.54371 -0.00000 -0.00002 -0.00001 -0.00003 1.54368 D18 -0.60265 -0.00000 -0.00003 -0.00001 -0.00004 -0.60269 D19 -2.64174 -0.00000 -0.00003 -0.00001 -0.00004 -2.64178 D20 -0.00034 0.00000 -0.00000 0.00000 -0.00000 -0.00034 D21 3.13368 0.00000 0.00000 -0.00000 -0.00000 3.13367 D22 -0.00129 -0.00000 0.00000 -0.00000 -0.00000 -0.00129 D23 -3.13516 0.00000 -0.00000 0.00000 0.00000 -3.13516 D24 0.00243 -0.00000 0.00000 0.00000 0.00000 0.00243 D25 3.13295 0.00000 0.00000 -0.00000 0.00000 3.13295 D26 -0.00822 0.00000 -0.00000 0.00000 0.00000 -0.00822 D27 -3.12400 0.00000 0.00001 -0.00001 0.00000 -3.12400 D28 0.01375 0.00000 0.00000 -0.00000 -0.00000 0.01375 D29 3.14111 -0.00000 0.00000 0.00000 0.00000 3.14111 D30 0.92108 -0.00000 -0.00001 -0.00000 -0.00002 0.92106 D31 3.03643 -0.00000 -0.00001 -0.00001 -0.00002 3.03641 D32 -1.13275 -0.00000 -0.00001 -0.00001 -0.00002 -1.13277 D33 3.05078 -0.00000 -0.00001 -0.00000 -0.00001 3.05076 D34 -1.11705 -0.00000 -0.00001 -0.00001 -0.00001 -1.11707 D35 0.99695 -0.00000 -0.00001 -0.00001 -0.00001 0.99694 D36 -1.14529 -0.00000 -0.00001 -0.00000 -0.00001 -1.14530 D37 0.97007 -0.00000 -0.00001 -0.00001 -0.00001 0.97005 D38 3.08407 0.00000 -0.00001 -0.00001 -0.00001 3.08406 D39 -1.05488 0.00000 -0.00000 -0.00000 -0.00000 -1.05489 D40 1.07487 -0.00000 -0.00000 0.00000 -0.00000 1.07487 D41 3.13880 0.00000 -0.00000 -0.00000 -0.00000 3.13880 D42 3.11775 -0.00000 -0.00000 -0.00000 -0.00000 3.11775 D43 -1.03568 -0.00000 -0.00000 0.00000 -0.00000 -1.03568 D44 1.02825 0.00000 -0.00000 -0.00000 -0.00000 1.02825 D45 1.01057 -0.00000 -0.00000 0.00000 -0.00000 1.01057 D46 3.14033 -0.00000 -0.00000 0.00000 -0.00000 3.14032 D47 -1.07892 -0.00000 -0.00000 -0.00000 -0.00000 -1.07893 D48 -0.01249 -0.00000 0.00000 -0.00000 0.00000 -0.01249 D49 -3.14008 -0.00000 0.00000 -0.00000 0.00000 -3.14007 D50 2.06998 -0.00000 0.00000 -0.00000 0.00000 2.06998 D51 -1.05761 -0.00000 0.00000 -0.00000 0.00000 -1.05761 D52 -2.11083 0.00000 0.00000 -0.00000 0.00000 -2.11083 D53 1.04477 0.00000 0.00000 -0.00000 0.00000 1.04477 D54 1.00718 -0.00000 0.00000 -0.00000 -0.00000 1.00718 D55 3.10242 -0.00000 -0.00000 -0.00000 -0.00000 3.10242 D56 -1.09012 0.00000 0.00000 -0.00000 -0.00000 -1.09013 D57 -1.13264 0.00000 -0.00000 -0.00000 -0.00000 -1.13264 D58 0.96261 0.00000 -0.00000 -0.00000 -0.00000 0.96261 D59 3.05324 0.00000 -0.00000 -0.00000 -0.00000 3.05324 D60 3.08600 -0.00000 0.00000 -0.00000 -0.00000 3.08600 D61 -1.10194 -0.00000 0.00000 -0.00000 -0.00000 -1.10194 D62 0.98869 -0.00000 0.00000 -0.00000 -0.00000 0.98869 D63 2.36178 0.00000 0.00002 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D100 0.00470 -0.00000 0.00000 0.00000 0.00000 0.00470 D101 -3.12829 -0.00000 -0.00000 0.00000 0.00000 -3.12829 D102 0.01275 -0.00000 -0.00000 0.00000 0.00000 0.01275 D103 0.00008 0.00000 0.00000 0.00000 0.00000 0.00008 D104 3.14111 0.00000 0.00000 -0.00000 0.00000 3.14111 D105 -0.01083 0.00000 -0.00000 -0.00000 -0.00000 -0.01083 D106 3.12856 0.00000 0.00000 -0.00000 -0.00000 3.12856 D107 -3.13885 -0.00000 -0.00000 0.00000 -0.00000 -3.13886 D108 0.00054 -0.00000 -0.00000 -0.00000 -0.00000 0.00054 D109 3.14109 0.00000 0.00000 -0.00000 -0.00000 3.14109 D110 -0.00063 0.00000 0.00000 0.00000 0.00000 -0.00063 D111 0.00006 -0.00000 -0.00000 0.00000 0.00000 0.00006 D112 3.14153 0.00000 -0.00000 0.00000 0.00000 3.14153 D113 -3.14116 -0.00000 -0.00000 0.00000 -0.00000 -3.14116 D114 0.00016 0.00000 -0.00000 0.00000 0.00000 0.00016 D115 0.00055 -0.00000 -0.00000 -0.00000 -0.00000 0.00055 D116 -3.14131 -0.00000 0.00000 -0.00000 -0.00000 -3.14131 D117 0.00006 0.00000 -0.00000 0.00000 0.00000 0.00006 D118 -3.14080 0.00000 0.00000 0.00000 0.00000 -3.14080 D119 -3.14126 -0.00000 -0.00000 0.00000 0.00000 -3.14126 D120 0.00106 -0.00000 0.00000 0.00000 0.00000 0.00106 D121 3.13881 0.00000 0.00000 -0.00000 0.00000 3.13882 D122 -0.00061 0.00000 0.00000 -0.00000 0.00000 -0.00061 D123 -0.00349 -0.00000 0.00000 -0.00000 0.00000 -0.00349 D124 3.14026 0.00000 0.00000 0.00000 0.00000 3.14026 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000218 0.000006 NO RMS Displacement 0.000037 0.000004 NO Predicted change in Energy=-1.214893D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965004 7.977808 6.696179 2 9 0 -2.000556 10.814037 2.790448 3 9 0 2.384580 9.355869 -0.047442 4 8 0 1.084285 8.430108 4.473319 5 7 0 1.112241 11.209725 5.093615 6 7 0 2.117106 10.937274 5.953602 7 7 0 2.694622 12.634647 4.573021 8 7 0 -0.488043 7.380433 6.491700 9 7 0 3.764727 4.202476 11.976116 10 6 0 3.038860 11.816485 5.601015 11 6 0 1.474442 12.219227 4.280169 12 6 0 -0.110566 10.438702 5.111379 13 6 0 -0.053999 9.196426 4.179090 14 6 0 -1.351654 8.342120 4.377332 15 6 0 -1.365916 7.116382 3.454369 16 6 0 -1.473550 7.894174 5.808173 17 6 0 -2.183209 7.277923 8.052648 18 6 0 -0.863214 7.031639 7.771604 19 6 0 2.980871 4.684912 11.265101 20 6 0 0.124512 6.436287 8.682371 21 6 0 -0.109858 6.366531 10.063971 22 6 0 0.820445 5.791072 10.913777 23 6 0 2.016715 5.277027 10.391878 24 6 0 2.266447 5.348631 9.014418 25 6 0 1.326464 5.923475 8.173229 26 6 0 0.067770 9.647529 2.727441 27 6 0 1.184450 9.289979 1.969978 28 6 0 1.297003 9.716444 0.655292 29 6 0 0.330557 10.498857 0.042109 30 6 0 -0.788117 10.862855 0.785095 31 6 0 -0.898403 10.436320 2.098820 32 1 0 3.991815 11.872376 6.110097 33 1 0 0.826414 12.616649 3.511517 34 1 0 0.907645 7.989448 5.327670 35 1 0 -2.211412 8.975236 4.141372 36 1 0 -2.733403 7.070030 8.959114 37 1 0 -1.019866 6.780893 10.485372 38 1 0 0.631539 5.744458 11.980844 39 1 0 3.191799 4.951592 8.610899 40 1 0 1.515294 5.972422 7.106732 41 1 0 1.959301 8.679496 2.416367 42 1 0 0.452542 10.813417 -0.988221 43 1 0 -1.576575 11.472912 0.358252 44 1 0 -0.940303 11.089430 4.830613 45 1 0 -0.256499 10.114577 6.143203 46 1 0 -0.483936 6.497376 3.634074 47 1 0 -2.259263 6.513449 3.636413 48 1 0 -1.368457 7.423873 2.405820 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.922306 0.000000 3 F 8.717427 5.423033 0.000000 4 O 4.641382 4.246342 4.794276 0.000000 5 N 5.444027 3.892384 5.611247 2.848126 0.000000 6 N 5.927706 5.193830 6.211676 3.089311 1.350393 7 N 7.630552 5.341993 5.674080 4.503474 2.192111 8 N 2.556170 5.270351 7.410445 2.765482 4.379387 9 N 9.349874 12.701485 13.154019 9.019401 10.173792 10 C 7.209800 5.856612 6.195787 4.069351 2.082660 11 C 6.598138 4.033539 5.268338 3.814047 1.346097 12 C 4.088448 3.016564 5.831956 2.422651 1.445700 13 C 4.036672 2.886880 4.882178 1.403391 2.499969 14 C 2.848276 3.008264 5.879265 2.439416 3.847986 15 C 3.715975 3.810015 5.598589 2.961016 5.058048 16 C 1.737811 4.232020 7.163096 2.934549 4.264949 17 C 1.714949 6.342571 9.528589 4.981530 5.922409 18 C 2.543482 6.357043 8.779959 4.077640 5.341391 19 C 8.189728 11.584496 12.253450 7.984474 9.173451 20 C 3.983259 7.641686 9.478475 4.755270 6.053138 21 C 4.700010 8.732650 10.835083 6.077804 7.046594 22 C 6.074502 9.958749 11.631965 6.965171 7.957464 23 C 6.765348 10.226372 11.213906 6.770575 8.005409 24 C 6.297213 9.317499 9.909048 5.613785 7.145440 25 C 4.981833 7.997562 8.971085 4.475622 6.121630 26 C 5.266552 2.375434 3.626658 2.358709 3.021615 27 C 6.424698 3.624940 2.348326 2.648798 3.667117 28 C 7.594728 4.078909 1.344125 4.034507 4.686442 29 C 7.841751 3.617567 2.352329 4.948076 5.160821 30 C 6.928438 2.343892 3.609727 4.798661 4.721760 31 C 5.608104 1.354903 4.068389 3.687030 3.689125 32 H 7.994279 6.931714 6.843339 4.793953 3.124786 33 H 6.784967 3.429447 5.072154 4.303335 2.136391 34 H 4.107356 4.782618 5.739361 0.977393 3.235247 35 H 2.844258 2.291429 6.230103 3.356929 4.116598 36 H 2.449199 7.253075 10.608339 6.045404 6.846031 37 H 4.424269 8.742989 11.364899 6.579676 7.295991 38 H 6.771312 10.820903 12.680501 7.986277 8.805348 39 H 7.122525 9.757379 9.747621 5.801831 7.473960 40 H 4.925769 7.377855 7.961506 3.627788 5.625339 41 H 6.561855 4.514052 2.590116 2.249199 3.779844 42 H 8.875264 4.505112 2.596590 5.992302 6.130334 43 H 7.369722 2.555279 4.509679 5.768242 5.451849 44 H 4.154750 2.315653 6.152682 3.361341 2.072819 45 H 3.493933 3.843429 6.773110 2.724637 2.043143 46 H 4.209972 4.652462 5.472927 2.626614 5.185005 47 H 3.464764 4.390632 6.573843 3.943768 5.962004 48 H 4.611180 3.469972 4.882253 3.361994 5.264103 6 7 8 9 10 6 N 0.000000 7 N 2.262875 0.000000 8 N 4.441561 6.435639 0.000000 9 N 9.183836 11.271755 7.633105 0.000000 10 C 1.321727 1.358182 5.736805 9.957005 0.000000 11 C 2.203814 1.321808 5.670639 11.346422 2.086681 12 C 2.433194 3.602927 3.376504 10.051518 3.472307 13 C 3.300476 4.419442 2.972270 10.015779 4.295621 14 C 4.609961 5.902239 2.478148 10.052638 5.731075 15 C 5.742545 6.941945 3.172659 10.365062 6.789780 16 C 4.708972 6.432056 1.304747 8.894477 5.982415 17 C 6.024081 8.037135 2.306654 7.760794 7.340236 18 C 5.238456 7.367689 1.378609 6.862938 6.544646 19 C 8.249251 10.395392 6.487261 1.163064 9.107392 20 C 5.628098 7.868411 2.462859 5.393500 6.850891 21 C 6.538057 8.792322 3.732578 4.832375 7.715854 22 C 7.264162 9.515894 4.877804 3.510128 8.333811 23 C 7.193523 9.404958 5.090140 2.592299 8.170782 24 C 6.373683 8.543733 4.252005 3.511434 7.353985 25 C 5.539859 7.737777 2.871011 4.834140 6.654034 26 C 4.033774 4.385133 4.429254 11.351391 4.667887 27 C 4.410521 4.499251 5.185516 11.517957 4.796509 28 C 5.498645 5.081127 6.535059 12.831780 5.648399 29 C 6.191100 5.538914 7.210541 13.923307 6.322380 30 C 5.929530 5.442160 6.691984 13.795941 6.224809 31 C 4.919715 4.885094 5.366958 12.576429 5.447225 32 H 2.100819 2.150900 6.355494 9.658629 1.081856 33 H 3.232641 2.148794 6.166624 12.291519 3.146614 34 H 3.247193 5.033950 1.916719 8.167369 4.388964 35 H 5.086241 6.135698 3.322264 10.948822 6.145618 36 H 6.893193 8.925595 3.350540 7.716920 8.192966 37 H 6.903118 9.111518 4.073291 5.635857 8.104776 38 H 8.093200 10.325060 5.836144 3.492077 9.130550 39 H 6.636609 8.693732 4.891984 3.494869 7.497303 40 H 5.132411 7.224663 2.524702 5.648324 6.224268 41 H 4.199345 4.564545 4.928021 10.709438 4.598709 42 H 7.139680 6.266676 8.283677 14.924783 7.149351 43 H 6.725929 6.112039 7.453353 14.709300 6.993342 44 H 3.260676 3.958122 4.089060 10.982972 4.117751 45 H 2.519281 4.186328 2.765973 9.227463 3.748313 46 H 5.644318 6.975023 2.990958 9.638847 6.676217 47 H 6.640196 7.930150 3.470093 10.544178 7.749320 48 H 6.089327 6.953959 4.179884 11.327733 6.994910 11 12 13 14 15 11 C 0.000000 12 C 2.524565 0.000000 13 C 3.388757 1.554223 0.000000 14 C 4.798772 2.544558 1.566220 0.000000 15 C 5.898187 3.919106 2.563773 1.534438 0.000000 16 C 5.452663 2.969490 2.522875 1.504267 2.481318 17 C 7.212939 4.789304 4.818572 3.915603 4.673140 18 C 6.675764 4.387636 4.271685 3.671105 4.347230 19 C 10.383858 8.973927 8.931728 8.921171 9.263592 20 C 7.392163 5.369037 5.284863 4.934027 5.478677 21 C 8.379523 6.411765 6.530180 6.146777 6.769549 22 C 9.260326 7.492333 7.597177 7.345132 7.885391 23 C 9.265052 7.684522 7.632057 7.544234 7.934384 24 C 8.381257 6.840521 6.600788 6.599560 6.872638 25 C 7.403669 5.641565 5.345189 5.237461 5.562336 26 C 3.317125 2.518118 1.524993 2.537912 2.998430 27 C 3.741867 3.586786 2.534302 3.622929 3.665011 28 C 4.408531 4.728596 3.809564 4.770507 4.656855 29 C 4.714796 5.088783 4.354173 5.125964 5.095358 30 C 4.378865 4.399513 3.851638 4.424460 4.636263 31 C 3.683400 3.113873 2.564737 3.127735 3.616362 32 H 3.131471 4.458967 5.220930 6.634594 7.640527 33 H 1.081069 2.860235 3.594260 4.874957 5.921361 34 H 4.394263 2.661274 1.923745 2.476278 3.072553 35 H 4.912053 2.737920 2.169050 1.093480 2.154571 36 H 8.130973 5.747372 5.877874 4.951785 5.672247 37 H 8.619837 6.564007 6.821796 6.313134 7.047504 38 H 10.096213 8.353215 8.558821 8.276128 8.864129 39 H 8.632673 7.297987 6.942244 7.075431 7.214491 40 H 6.856653 5.154853 4.629036 4.613511 4.790592 41 H 4.029707 3.826518 2.725396 3.862852 3.818093 42 H 5.547659 6.136988 5.438046 6.176698 6.058998 43 H 5.024651 5.080452 4.701002 5.099554 5.348801 44 H 2.722209 1.091211 2.189402 2.814673 4.226146 45 H 3.301000 1.091336 2.177555 2.731165 4.177297 46 H 6.082126 4.225622 2.786891 2.169896 1.092406 47 H 6.849152 4.711691 3.515118 2.171810 1.093040 48 H 5.881384 4.241643 2.830942 2.174930 1.092708 16 17 18 19 20 16 C 0.000000 17 C 2.433321 0.000000 18 C 2.229695 1.371871 0.000000 19 C 7.740756 6.611451 5.699880 0.000000 20 C 3.597256 2.535839 1.469538 4.230437 0.000000 21 C 4.722834 3.029000 2.502970 3.717952 1.403073 22 C 5.979352 4.406668 3.774515 2.452440 2.424829 23 C 6.327857 5.207202 4.270654 1.429236 2.801202 24 C 5.545032 4.944352 3.764556 2.452855 2.425106 25 C 4.161397 3.763891 2.486768 3.718975 1.402459 26 C 3.865336 6.248181 5.757881 10.295890 6.765831 27 C 4.872882 7.237981 6.553770 10.527730 7.370430 28 C 6.127709 8.531069 7.906745 11.862537 8.750324 29 C 6.579260 8.992339 8.555220 12.914398 9.549924 30 C 5.874878 8.222855 7.968385 12.735885 9.099140 31 C 4.533497 6.861069 6.616160 11.495572 7.771085 32 H 6.766644 7.938100 7.054406 8.902568 7.150083 33 H 5.732908 7.627693 7.224647 11.299213 8.088712 34 H 2.431060 4.181525 3.166410 7.104316 3.778839 35 H 2.119283 4.263771 4.332874 9.803785 5.702935 36 H 3.492116 1.080562 2.215685 6.607517 2.940390 37 H 4.829226 2.741998 2.729826 4.583340 2.163138 38 H 6.866917 5.070015 4.648529 2.674750 3.408171 39 H 6.187046 5.883381 4.634019 2.675892 3.408471 40 H 3.783197 4.034603 2.687247 4.593216 2.152228 41 H 4.889329 7.133895 6.273801 9.762192 6.903711 42 H 7.643479 10.059036 9.631594 13.931796 10.620132 43 H 6.520706 8.784626 8.671308 13.631090 9.876853 44 H 3.383731 5.143336 5.012090 9.889191 6.133646 45 H 2.554143 3.924894 3.538969 8.136072 4.485795 46 H 2.767144 4.797976 4.189086 8.574525 5.085198 47 H 2.690778 4.482559 4.395143 9.433951 5.581221 48 H 3.436310 5.707169 5.403772 10.242335 6.526819 21 22 23 24 25 21 C 0.000000 22 C 1.385203 0.000000 23 C 2.411816 1.402741 0.000000 24 C 2.790073 2.427805 1.401745 0.000000 25 C 2.415413 2.790015 2.411793 1.386223 0.000000 26 C 8.038729 9.080466 9.035666 7.927218 6.716360 27 C 8.702557 9.610743 9.366155 8.144267 7.059310 28 C 10.085852 10.994188 10.725089 9.481171 8.420622 29 C 10.849322 11.857335 11.714451 10.524963 9.383020 30 C 10.333174 11.441182 11.461188 10.366233 9.135286 31 C 8.979343 10.111193 10.192695 9.150211 7.887601 32 H 7.922826 8.373481 8.107608 7.346511 6.837400 33 H 9.103583 10.068862 10.130461 9.229285 8.171915 34 H 5.108984 6.003753 5.850938 4.734171 3.541308 35 H 6.804340 8.074437 8.403728 7.546527 6.171360 36 H 2.932338 4.252796 5.275537 5.288173 4.291238 37 H 1.085076 2.133078 3.389864 3.874911 3.403885 38 H 2.147335 1.084662 2.159171 3.410174 3.874648 39 H 3.874843 3.410468 2.158383 1.084778 2.148391 40 H 3.397308 3.874183 3.395171 2.143039 1.084191 41 H 8.253306 9.046875 8.671151 7.397518 6.413859 42 H 11.926526 12.923500 12.751663 11.541531 10.421490 43 H 11.064689 12.224897 12.327789 11.278513 10.014877 44 H 7.098130 8.256980 8.570628 7.793860 6.557318 45 H 5.426027 6.527701 6.827930 6.109286 4.918548 46 H 6.442097 7.429289 7.308243 6.150799 4.920451 47 H 6.779013 7.935140 8.090058 7.124731 5.812763 48 H 7.832580 8.935471 8.935629 7.822578 6.540398 26 27 28 29 30 26 C 0.000000 27 C 1.395911 0.000000 28 C 2.410304 1.386701 0.000000 29 C 2.829280 2.430473 1.386428 0.000000 30 C 2.445868 2.787276 2.383030 1.391386 0.000000 31 C 1.396727 2.380961 2.724299 2.396730 1.385629 32 H 5.638301 5.629446 6.454839 7.218854 7.226516 33 H 3.163225 3.683919 4.097641 4.094839 3.621585 34 H 3.196218 3.611385 4.996522 5.879398 5.636228 35 H 2.765113 4.043006 5.001112 5.058358 4.105298 36 H 7.302316 8.314191 9.602143 10.032831 9.218690 37 H 8.341825 9.146937 10.517406 11.167303 10.526704 38 H 10.058691 10.634561 12.020302 12.854116 12.391861 39 H 8.150242 8.182474 9.464975 10.601085 10.584232 40 H 5.897450 6.123878 7.462334 8.473554 8.317760 41 H 2.147497 1.082750 2.148322 3.405875 3.869937 42 H 3.913246 3.406977 2.148860 1.084163 2.164793 43 H 3.413056 3.871190 3.380956 2.164689 1.084449 44 H 2.742011 3.991971 4.931930 4.989352 4.054714 45 H 3.462761 4.491336 5.717434 6.141307 5.436162 46 H 3.324128 3.653952 4.733634 5.438517 5.221745 47 H 4.007963 4.727080 5.638554 5.958999 5.404778 48 H 2.666615 3.192123 3.927457 4.234302 3.845796 31 32 33 34 35 31 C 0.000000 32 H 6.485895 0.000000 33 H 3.118419 4.162490 0.000000 34 H 4.435591 5.020102 4.971519 0.000000 35 H 2.833863 7.123857 4.783827 3.479598 0.000000 36 H 7.858930 8.741166 8.550649 5.223978 5.207008 37 H 9.149380 8.377540 9.278979 5.637180 6.817717 38 H 11.045755 9.127350 10.908460 7.027158 8.943021 39 H 9.445589 7.402113 9.505358 5.022501 8.084619 40 H 7.129621 6.475793 7.585900 2.757298 5.630150 41 H 3.369531 5.288595 4.240749 3.171408 4.523046 42 H 3.390734 8.002123 4.862003 6.933426 6.065335 43 H 2.136356 8.015625 4.126204 6.557514 4.577488 44 H 2.809092 5.155180 2.682108 3.643058 2.561365 45 H 4.107626 4.597731 3.789306 2.556657 3.021111 46 H 4.247831 7.419815 6.259196 2.651612 3.062893 47 H 4.427759 8.597278 6.840033 3.881782 2.513497 48 H 3.064317 7.889447 5.744993 3.746695 2.475770 36 37 38 39 40 36 H 0.000000 37 H 2.312849 0.000000 38 H 4.712836 2.457188 0.000000 39 H 6.302146 4.959648 4.305822 0.000000 40 H 4.763139 4.300683 4.958827 2.472909 0.000000 41 H 8.210931 8.808460 10.092404 7.334067 5.433683 42 H 11.095615 12.250411 13.925625 11.576166 9.491730 43 H 9.731313 11.175130 13.144413 11.548644 9.238886 44 H 6.034510 7.109580 9.064504 8.308904 6.115100 45 H 4.830495 5.527261 7.346061 6.681069 4.607069 46 H 5.808966 6.878073 8.454569 6.377245 4.041268 47 H 5.372685 6.965334 8.864402 7.543141 5.155880 48 H 6.703278 8.112589 9.924792 8.087713 5.702745 41 42 43 44 45 41 H 0.000000 42 H 4.291289 0.000000 43 H 4.953930 2.522943 0.000000 44 H 4.477060 5.989577 4.533642 0.000000 45 H 4.567113 7.200578 6.087144 1.772236 0.000000 46 H 3.494834 6.393029 6.056470 4.767278 4.408128 47 H 4.896586 6.872470 5.984036 4.909723 4.823192 48 H 3.556779 5.130747 4.542089 4.415795 4.737549 46 47 48 46 H 0.000000 47 H 1.775401 0.000000 48 H 1.774650 1.771091 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2295884 0.0722157 0.0655256 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2351707563 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Lowest energy guess from the checkpoint file: "/tmp/Gau-53453.chk" B after Tr= -0.000002 0.000003 -0.000002 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. B after Tr= -0.000037 -0.000007 0.000013 Rot= 1.000000 0.000000 -0.000001 0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40649283. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1275. Iteration 1 A*A^-1 deviation from orthogonality is 1.92D-15 for 1650 1458. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1275. Iteration 1 A^-1*A deviation from orthogonality is 1.95D-15 for 1108 585. Error on total polarization charges = 0.00935 SCF Done: E(RAPF) = -1794.20712089 A.U. after 4 cycles NFock= 4 Conv=0.16D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000020 0.000000254 0.000000105 2 9 0.000000225 0.000000841 0.000000445 3 9 -0.000000046 0.000000699 0.000000095 4 8 -0.000000053 0.000000135 -0.000000215 5 7 0.000000309 -0.000000280 0.000000535 6 7 0.000000319 -0.000000304 0.000000236 7 7 0.000000732 -0.000000140 0.000000717 8 7 -0.000000046 -0.000000028 -0.000000309 9 7 -0.000000463 -0.000001641 -0.000000883 10 6 0.000000449 -0.000000395 0.000000475 11 6 0.000000435 0.000000064 0.000000766 12 6 0.000000367 0.000000273 0.000000371 13 6 0.000000143 0.000000358 0.000000182 14 6 -0.000000158 0.000000218 -0.000000026 15 6 -0.000000214 0.000000696 -0.000000150 16 6 -0.000000180 0.000000251 0.000000020 17 6 -0.000000263 -0.000000136 -0.000000232 18 6 -0.000000134 -0.000000147 -0.000000260 19 6 -0.000000424 -0.000001392 -0.000000802 20 6 -0.000000211 -0.000000577 -0.000000380 21 6 -0.000000172 -0.000000639 -0.000000293 22 6 -0.000000201 -0.000001102 -0.000000498 23 6 -0.000000324 -0.000001132 -0.000000560 24 6 -0.000000358 -0.000000883 -0.000000619 25 6 -0.000000280 -0.000000773 -0.000000565 26 6 0.000000138 0.000000511 0.000000225 27 6 0.000000003 0.000000509 0.000000156 28 6 0.000000049 0.000000733 0.000000141 29 6 0.000000151 0.000000971 0.000000383 30 6 0.000000193 0.000001001 0.000000494 31 6 0.000000190 0.000000754 0.000000277 32 1 0.000000481 -0.000000634 0.000000492 33 1 0.000000496 0.000000297 0.000000665 34 1 -0.000000062 -0.000000201 0.000000055 35 1 0.000000023 0.000000538 0.000000134 36 1 -0.000000137 -0.000000259 -0.000000165 37 1 -0.000000114 -0.000000695 -0.000000275 38 1 -0.000000237 -0.000001200 -0.000000515 39 1 -0.000000427 -0.000000968 -0.000000720 40 1 -0.000000316 -0.000000442 -0.000000496 41 1 -0.000000065 0.000000298 0.000000015 42 1 0.000000163 0.000001132 0.000000405 43 1 0.000000280 0.000001186 0.000000574 44 1 0.000000319 0.000000239 0.000000516 45 1 0.000000253 0.000000071 0.000000289 46 1 -0.000000317 0.000000446 -0.000000341 47 1 -0.000000309 0.000000703 -0.000000301 48 1 -0.000000228 0.000000792 -0.000000162 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001641 RMS 0.000000500 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000245 RMS 0.000000049 Search for a local minimum. Step number 27 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 27 DE= -3.64D-11 DEPred=-1.21D-11 R= 2.99D+00 Trust test= 2.99D+00 RLast= 1.41D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 0 0 0 0 0 0 0 0 1 0 0 1 1 -1 ITU= 1 -1 1 -1 -1 1 0 Eigenvalues --- 0.00213 0.00256 0.00303 0.00391 0.00624 Eigenvalues --- 0.00812 0.00942 0.01240 0.01393 0.01623 Eigenvalues --- 0.01793 0.01885 0.02048 0.02066 0.02070 Eigenvalues --- 0.02129 0.02139 0.02172 0.02178 0.02180 Eigenvalues --- 0.02186 0.02202 0.02212 0.02213 0.02229 Eigenvalues --- 0.02236 0.02254 0.02261 0.02305 0.02415 Eigenvalues --- 0.02447 0.02492 0.03099 0.04534 0.04659 Eigenvalues --- 0.04811 0.05045 0.05433 0.05542 0.05595 Eigenvalues --- 0.05779 0.05963 0.05979 0.06629 0.07097 Eigenvalues --- 0.07369 0.08450 0.08574 0.09765 0.12661 Eigenvalues --- 0.14969 0.15469 0.15812 0.15910 0.15942 Eigenvalues --- 0.15998 0.15999 0.16001 0.16005 0.16007 Eigenvalues --- 0.16018 0.16048 0.16123 0.16857 0.18422 Eigenvalues --- 0.19037 0.19462 0.20600 0.22025 0.22087 Eigenvalues --- 0.22527 0.22893 0.23153 0.23385 0.23837 Eigenvalues --- 0.24105 0.24511 0.24675 0.24921 0.24987 Eigenvalues --- 0.25067 0.25296 0.25763 0.25877 0.26716 Eigenvalues --- 0.27373 0.27796 0.29259 0.29433 0.30713 Eigenvalues --- 0.32059 0.33432 0.34397 0.34448 0.34545 Eigenvalues --- 0.34601 0.34630 0.34759 0.34830 0.35330 Eigenvalues --- 0.35414 0.35451 0.35486 0.35491 0.35494 Eigenvalues --- 0.35673 0.35863 0.35964 0.36428 0.36854 Eigenvalues --- 0.39490 0.40272 0.40911 0.41765 0.42311 Eigenvalues --- 0.42875 0.43878 0.45367 0.45618 0.46582 Eigenvalues --- 0.46697 0.46799 0.47014 0.47451 0.47533 Eigenvalues --- 0.47957 0.48082 0.49243 0.51320 0.52153 Eigenvalues --- 0.52771 0.53944 0.54750 0.56666 0.59173 Eigenvalues --- 0.62947 0.67785 1.26031 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 27 26 25 24 23 22 21 20 19 18 RFO step: Lambda=-3.36266304D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.13042382D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002490 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28399 0.00000 0.00000 0.00000 0.00000 3.28399 R2 3.24078 -0.00000 0.00000 0.00000 0.00000 3.24078 R3 2.56039 0.00000 0.00000 0.00000 0.00000 2.56040 R4 2.54003 -0.00000 0.00000 0.00000 0.00000 2.54003 R5 2.65202 0.00000 0.00000 -0.00000 -0.00000 2.65202 R6 1.84701 0.00000 0.00000 0.00000 0.00000 1.84701 R7 2.55187 -0.00000 0.00000 -0.00000 -0.00000 2.55187 R8 2.54375 0.00000 0.00000 0.00000 0.00000 2.54375 R9 2.73198 -0.00000 0.00000 -0.00000 -0.00000 2.73198 R10 2.49770 0.00000 0.00000 -0.00000 -0.00000 2.49770 R11 2.56659 -0.00000 0.00000 -0.00000 -0.00000 2.56659 R12 2.49785 0.00000 0.00000 0.00000 0.00000 2.49785 R13 2.46561 -0.00000 0.00000 -0.00000 -0.00000 2.46561 R14 2.60519 -0.00000 0.00000 -0.00000 -0.00000 2.60519 R15 2.19787 -0.00000 0.00000 -0.00000 -0.00000 2.19787 R16 2.04441 -0.00000 0.00000 -0.00000 -0.00000 2.04441 R17 2.04293 0.00000 0.00000 0.00000 0.00000 2.04293 R18 2.93706 0.00000 0.00000 0.00000 0.00000 2.93706 R19 2.06209 -0.00000 0.00000 0.00000 0.00000 2.06209 R20 2.06233 -0.00000 0.00000 -0.00000 -0.00000 2.06233 R21 2.95973 0.00000 0.00000 0.00000 0.00000 2.95973 R22 2.88182 0.00000 0.00000 0.00000 0.00000 2.88182 R23 2.89967 -0.00000 0.00000 -0.00000 -0.00000 2.89967 R24 2.84265 -0.00000 0.00000 -0.00000 -0.00000 2.84265 R25 2.06638 -0.00000 0.00000 -0.00000 -0.00000 2.06638 R26 2.06435 0.00000 0.00000 0.00000 0.00000 2.06435 R27 2.06555 -0.00000 0.00000 -0.00000 -0.00000 2.06555 R28 2.06492 0.00000 0.00000 0.00000 0.00000 2.06492 R29 2.59246 0.00000 0.00000 -0.00000 -0.00000 2.59246 R30 2.04197 0.00000 0.00000 0.00000 0.00000 2.04197 R31 2.77702 0.00000 0.00000 -0.00000 -0.00000 2.77702 R32 2.70086 -0.00000 0.00000 -0.00000 -0.00000 2.70086 R33 2.65142 0.00000 0.00000 -0.00000 -0.00000 2.65142 R34 2.65026 0.00000 0.00000 0.00000 0.00000 2.65026 R35 2.61765 0.00000 0.00000 0.00000 0.00000 2.61765 R36 2.05050 0.00000 0.00000 0.00000 0.00000 2.05050 R37 2.65080 -0.00000 0.00000 -0.00000 -0.00000 2.65080 R38 2.04971 -0.00000 0.00000 -0.00000 -0.00000 2.04971 R39 2.64891 0.00000 0.00000 0.00000 0.00000 2.64891 R40 2.61958 -0.00000 0.00000 -0.00000 -0.00000 2.61958 R41 2.04993 -0.00000 0.00000 -0.00000 -0.00000 2.04993 R42 2.04882 0.00000 0.00000 0.00000 0.00000 2.04882 R43 2.63789 -0.00000 0.00000 -0.00000 -0.00000 2.63789 R44 2.63943 0.00000 0.00000 0.00000 0.00000 2.63943 R45 2.62049 0.00000 0.00000 -0.00000 -0.00000 2.62049 R46 2.04610 0.00000 0.00000 0.00000 0.00000 2.04610 R47 2.61997 -0.00000 0.00000 -0.00000 -0.00000 2.61997 R48 2.62934 0.00000 0.00000 -0.00000 -0.00000 2.62934 R49 2.04877 0.00000 0.00000 -0.00000 -0.00000 2.04877 R50 2.61846 -0.00000 0.00000 -0.00000 -0.00000 2.61846 R51 2.04931 0.00000 0.00000 0.00000 0.00000 2.04931 A1 1.56409 0.00000 0.00000 -0.00000 -0.00000 1.56409 A2 1.85758 0.00000 0.00000 0.00000 0.00000 1.85758 A3 1.91338 -0.00000 0.00000 -0.00000 -0.00000 1.91338 A4 2.11061 0.00000 0.00000 0.00000 0.00000 2.11061 A5 2.25878 0.00000 0.00000 -0.00000 -0.00000 2.25878 A6 1.78733 0.00000 0.00000 0.00000 0.00000 1.78733 A7 1.78476 -0.00000 0.00000 -0.00000 -0.00000 1.78476 A8 1.96107 -0.00000 0.00000 -0.00000 -0.00000 1.96107 A9 2.01072 0.00000 0.00000 0.00000 0.00000 2.01072 A10 2.12132 -0.00000 0.00000 0.00000 0.00000 2.12132 A11 2.15113 -0.00000 0.00000 -0.00000 -0.00000 2.15113 A12 1.92858 0.00000 0.00000 0.00000 0.00000 1.92858 A13 2.14607 -0.00000 0.00000 -0.00000 -0.00000 2.14607 A14 2.20848 -0.00000 0.00000 -0.00000 -0.00000 2.20848 A15 1.96939 -0.00000 0.00000 0.00000 0.00000 1.96939 A16 1.89858 0.00000 0.00000 -0.00000 -0.00000 1.89858 A17 1.85784 -0.00000 0.00000 0.00000 0.00000 1.85784 A18 1.92835 0.00000 0.00000 -0.00000 -0.00000 1.92835 A19 1.91199 0.00000 0.00000 0.00000 0.00000 1.91199 A20 1.89515 -0.00000 0.00000 -0.00000 -0.00000 1.89515 A21 1.91794 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000134 0.000006 NO RMS Displacement 0.000025 0.000004 NO Predicted change in Energy=-1.499692D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965008 7.977796 6.696175 2 9 0 -2.000554 10.814037 2.790448 3 9 0 2.384592 9.355876 -0.047432 4 8 0 1.084285 8.430104 4.473321 5 7 0 1.112236 11.209728 5.093615 6 7 0 2.117118 10.937268 5.953579 7 7 0 2.694596 12.634674 4.573022 8 7 0 -0.488044 7.380430 6.491699 9 7 0 3.764725 4.202476 11.976116 10 6 0 3.038859 11.816494 5.600993 11 6 0 1.474414 12.219250 4.280184 12 6 0 -0.110566 10.438697 5.111385 13 6 0 -0.053998 9.196424 4.179093 14 6 0 -1.351653 8.342116 4.377331 15 6 0 -1.365909 7.116379 3.454366 16 6 0 -1.473552 7.894169 5.808170 17 6 0 -2.183213 7.277912 8.052643 18 6 0 -0.863216 7.031633 7.771601 19 6 0 2.980868 4.684911 11.265101 20 6 0 0.124510 6.436284 8.682369 21 6 0 -0.109842 6.366568 10.063974 22 6 0 0.820461 5.791109 10.913781 23 6 0 2.016712 5.277025 10.391878 24 6 0 2.266427 5.348590 9.014412 25 6 0 1.326444 5.923433 8.173222 26 6 0 0.067774 9.647529 2.727446 27 6 0 1.184456 9.289982 1.969985 28 6 0 1.297013 9.716449 0.655299 29 6 0 0.330567 10.498862 0.042115 30 6 0 -0.788109 10.862858 0.785099 31 6 0 -0.898398 10.436321 2.098823 32 1 0 3.991823 11.872381 6.110059 33 1 0 0.826370 12.616683 3.511551 34 1 0 0.907646 7.989443 5.327672 35 1 0 -2.211412 8.975230 4.141368 36 1 0 -2.733407 7.070010 8.959108 37 1 0 -1.019833 6.780963 10.485377 38 1 0 0.631570 5.744527 11.980852 39 1 0 3.191764 4.951521 8.610889 40 1 0 1.515260 5.972351 7.106721 41 1 0 1.959306 8.679499 2.416376 42 1 0 0.452555 10.813422 -0.988215 43 1 0 -1.576566 11.472915 0.358255 44 1 0 -0.940308 11.089422 4.830624 45 1 0 -0.256492 10.114571 6.143209 46 1 0 -0.483928 6.497375 3.634074 47 1 0 -2.259255 6.513443 3.636407 48 1 0 -1.368448 7.423871 2.405818 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.922310 0.000000 3 F 8.717428 5.423033 0.000000 4 O 4.641383 4.246343 4.794273 0.000000 5 N 5.444034 3.892378 5.611240 2.848133 0.000000 6 N 5.927725 5.193823 6.211640 3.089301 1.350393 7 N 7.630558 5.341978 5.674083 4.503494 2.192111 8 N 2.556170 5.270351 7.410442 2.765480 4.379390 9 N 9.349873 12.701483 13.154011 9.019397 10.173795 10 C 7.209816 5.856600 6.195757 4.069354 2.082660 11 C 6.598137 4.033527 5.268358 3.814071 1.346097 12 C 4.088451 3.016568 5.831955 2.422652 1.445700 13 C 4.036673 2.886881 4.882177 1.403391 2.499969 14 C 2.848277 3.008265 5.879265 2.439416 3.847988 15 C 3.715976 3.810018 5.598588 2.961012 5.058048 16 C 1.737811 4.232022 7.163095 2.934549 4.264953 17 C 1.714949 6.342574 9.528588 4.981530 5.922416 18 C 2.543481 6.357043 8.779956 4.077638 5.341395 19 C 8.189727 11.584493 12.253442 7.984470 9.173455 20 C 3.983259 7.641685 9.478471 4.755267 6.053142 21 C 4.700011 8.732637 10.835067 6.077788 7.046570 22 C 6.074502 9.958738 11.631949 6.965157 7.957443 23 C 6.765347 10.226370 11.213899 6.770571 8.005413 24 C 6.297210 9.317508 9.909052 5.613795 7.145471 25 C 4.981831 7.997573 8.971092 4.475635 6.121665 26 C 5.266554 2.375434 3.626658 2.358708 3.021609 27 C 6.424699 3.624940 2.348326 2.648796 3.667111 28 C 7.594729 4.078909 1.344125 4.034505 4.686435 29 C 7.841753 3.617567 2.352329 4.948074 5.160813 30 C 6.928440 2.343892 3.609727 4.798660 4.721752 31 C 5.608107 1.354903 4.068389 3.687029 3.689118 32 H 7.994299 6.931702 6.843295 4.793951 3.124786 33 H 6.784957 3.429434 5.072206 4.303367 2.136391 34 H 4.107357 4.782620 5.739359 0.977393 3.235255 35 H 2.844261 2.291431 6.230103 3.356929 4.116599 36 H 2.449200 7.253080 10.608338 6.045404 6.846040 37 H 4.424271 8.742965 11.364874 6.579650 7.295943 38 H 6.771313 10.820884 12.680479 7.986257 8.805311 39 H 7.122521 9.757396 9.747635 5.801851 7.474009 40 H 4.925764 7.377877 7.961525 3.627820 5.625402 41 H 6.561854 4.514052 2.590116 2.249196 3.779841 42 H 8.875266 4.505112 2.596590 5.992300 6.130325 43 H 7.369726 2.555279 4.509679 5.768241 5.451840 44 H 4.154745 2.315658 6.152687 3.361341 2.072818 45 H 3.493942 3.843437 6.773107 2.724635 2.043143 46 H 4.209972 4.652464 5.472926 2.626607 5.185004 47 H 3.464765 4.390635 6.573842 3.943764 5.962005 48 H 4.611181 3.469974 4.882252 3.361989 5.264101 6 7 8 9 10 6 N 0.000000 7 N 2.262876 0.000000 8 N 4.441570 6.435651 0.000000 9 N 9.183844 11.271776 7.633104 0.000000 10 C 1.321727 1.358182 5.736817 9.957025 0.000000 11 C 2.203814 1.321808 5.670646 11.346434 2.086681 12 C 2.433195 3.602927 3.376500 10.051511 3.472307 13 C 3.300467 4.419448 2.972268 10.015774 4.295618 14 C 4.609961 5.902244 2.478147 10.052635 5.731077 15 C 5.742537 6.941951 3.172658 10.365059 6.789777 16 C 4.708981 6.432064 1.304747 8.894475 5.982425 17 C 6.024102 8.037145 2.306654 7.760793 7.340256 18 C 5.238471 7.367700 1.378609 6.862937 6.544664 19 C 8.249261 10.395413 6.487260 1.163064 9.107412 20 C 5.628112 7.868425 2.462858 5.393499 6.850910 21 C 6.538042 8.792302 3.732573 4.832375 7.715841 22 C 7.264150 9.515880 4.877800 3.510128 8.333802 23 C 7.193534 9.404978 5.090139 2.592299 8.170802 24 C 6.373721 8.543787 4.252008 3.511433 7.354037 25 C 5.539903 7.737832 2.871015 4.834140 6.654089 26 C 4.033754 4.385132 4.429252 11.351386 4.667872 27 C 4.410491 4.499255 5.185513 11.517950 4.796487 28 C 5.498612 5.081125 6.535057 12.831773 5.648371 29 C 6.191072 5.538903 7.210539 13.923300 6.322351 30 C 5.929508 5.442145 6.691982 13.795936 6.224785 31 C 4.919698 4.885083 5.366956 12.576425 5.447207 32 H 2.100819 2.150900 6.355508 9.658656 1.081856 33 H 3.232641 2.148794 6.166629 12.291528 3.146614 34 H 3.247192 5.033971 1.916718 8.167364 4.388974 35 H 5.086243 6.135697 3.322264 10.948820 6.145619 36 H 6.893220 8.925606 3.350540 7.716917 8.192991 37 H 6.903081 9.111469 4.073282 5.635858 8.104737 38 H 8.093173 10.325026 5.836140 3.492077 9.130522 39 H 6.636665 8.693813 4.891989 3.494868 7.497380 40 H 5.132482 7.224750 2.524711 5.648324 6.224354 41 H 4.199313 4.564558 4.928018 10.709431 4.598691 42 H 7.139650 6.266663 8.283675 14.924776 7.149320 43 H 6.725911 6.112020 7.453351 14.709295 6.993318 44 H 3.260680 3.958118 4.089050 10.982961 4.117751 45 H 2.519289 4.186327 2.765969 9.227451 3.748317 46 H 5.644306 6.975033 2.990957 9.638842 6.676213 47 H 6.640192 7.930155 3.470093 10.544176 7.749320 48 H 6.089313 6.953961 4.179882 11.327729 6.994900 11 12 13 14 15 11 C 0.000000 12 C 2.524564 0.000000 13 C 3.388767 1.554223 0.000000 14 C 4.798777 2.544560 1.566221 0.000000 15 C 5.898195 3.919106 2.563772 1.534438 0.000000 16 C 5.452667 2.969489 2.522874 1.504267 2.481318 17 C 7.212941 4.789304 4.818572 3.915603 4.673139 18 C 6.675768 4.387632 4.271682 3.671104 4.347229 19 C 10.383869 8.973920 8.931723 8.921169 9.263589 20 C 7.392170 5.369031 5.284859 4.934025 5.478676 21 C 8.379498 6.411737 6.530163 6.146771 6.769552 22 C 9.260305 7.492308 7.597162 7.345127 7.885393 23 C 9.265062 7.684515 7.632052 7.544232 7.934381 24 C 8.381299 6.840534 6.600796 6.599562 6.872631 25 C 7.403712 5.641582 5.345200 5.237463 5.562327 26 C 3.317134 2.518118 1.524993 2.537912 2.998430 27 C 3.741885 3.586784 2.534301 3.622929 3.665011 28 C 4.408545 4.728596 3.809564 4.770507 4.656854 29 C 4.714801 5.088783 4.354173 5.125964 5.095359 30 C 4.378862 4.399515 3.851638 4.424461 4.636264 31 C 3.683397 3.113875 2.564738 3.127736 3.616363 32 H 3.131471 4.458968 5.220924 6.634595 7.640521 33 H 1.081070 2.860234 3.594277 4.874964 5.921376 34 H 4.394283 2.661274 1.923745 2.476279 3.072550 35 H 4.912052 2.737923 2.169051 1.093480 2.154571 36 H 8.130975 5.747375 5.877874 4.951785 5.672246 37 H 8.619783 6.563961 6.821767 6.313124 7.047509 38 H 10.096174 8.353178 8.558800 8.276121 8.864134 39 H 8.632739 7.298014 6.942261 7.075435 7.214480 40 H 6.856729 5.154893 4.629063 4.613517 4.790577 41 H 4.029732 3.826516 2.725395 3.862851 3.818092 42 H 5.547664 6.136989 5.438046 6.176698 6.058999 43 H 5.024642 5.080454 4.701003 5.099555 5.348803 44 H 2.722202 1.091211 2.189401 2.814670 4.226143 45 H 3.300996 1.091336 2.177556 2.731171 4.177300 46 H 6.082139 4.225620 2.786889 2.169896 1.092406 47 H 6.849158 4.711693 3.515118 2.171810 1.093040 48 H 5.881392 4.241643 2.830941 2.174930 1.092708 16 17 18 19 20 16 C 0.000000 17 C 2.433321 0.000000 18 C 2.229695 1.371871 0.000000 19 C 7.740755 6.611450 5.699879 0.000000 20 C 3.597256 2.535839 1.469538 4.230436 0.000000 21 C 4.722831 3.029004 2.502969 3.717952 1.403073 22 C 5.979349 4.406671 3.774514 2.452439 2.424829 23 C 6.327855 5.207200 4.270653 1.429236 2.801201 24 C 5.545034 4.944348 3.764555 2.452855 2.425106 25 C 4.161399 3.763887 2.486768 3.718974 1.402459 26 C 3.865336 6.248181 5.757878 10.295885 6.765828 27 C 4.872881 7.237980 6.553767 10.527724 7.370426 28 C 6.127708 8.531069 7.906742 11.862531 8.750319 29 C 6.579260 8.992340 8.555218 12.914392 9.549921 30 C 5.874878 8.222856 7.968384 12.735881 9.099138 31 C 4.533497 6.861070 6.616159 11.495568 7.771082 32 H 6.766656 7.938126 7.054429 8.902596 7.150108 33 H 5.732908 7.627685 7.224646 11.299222 8.088714 34 H 2.431061 4.181526 3.166408 7.104312 3.778836 35 H 2.119283 4.263773 4.332874 9.803784 5.702935 36 H 3.492117 1.080562 2.215685 6.607514 2.940388 37 H 4.829219 2.742007 2.729825 4.583341 2.163138 38 H 6.866914 5.070019 4.648529 2.674750 3.408171 39 H 6.187049 5.883376 4.634019 2.675892 3.408471 40 H 3.783201 4.034595 2.687246 4.593216 2.152228 41 H 4.889328 7.133893 6.273797 9.762185 6.903706 42 H 7.643479 10.059037 9.631592 13.931790 10.620129 43 H 6.520707 8.784628 8.671307 13.631086 9.876851 44 H 3.383724 5.143329 5.012080 9.889180 6.133635 45 H 2.554147 3.924898 3.538966 8.136061 4.485788 46 H 2.767143 4.797975 4.189084 8.574521 5.085195 47 H 2.690779 4.482560 4.395143 9.433949 5.581221 48 H 3.436310 5.707169 5.403771 10.242331 6.526817 21 22 23 24 25 21 C 0.000000 22 C 1.385203 0.000000 23 C 2.411816 1.402741 0.000000 24 C 2.790074 2.427806 1.401745 0.000000 25 C 2.415414 2.790016 2.411793 1.386223 0.000000 26 C 8.038713 9.080451 9.035662 7.927225 6.716370 27 C 8.702541 9.610728 9.366149 8.144274 7.059318 28 C 10.085836 10.994172 10.725083 9.481177 8.420629 29 C 10.849307 11.857320 11.714446 10.524969 9.383028 30 C 10.333160 11.441168 11.461184 10.366240 9.135295 31 C 8.979329 10.111180 10.192692 9.150219 7.887611 32 H 7.922820 8.373478 8.107635 7.346571 6.837461 33 H 9.103553 10.068838 10.130468 9.229324 8.171955 34 H 5.108969 6.003739 5.850933 4.734178 3.541320 35 H 6.804335 8.074432 8.403727 7.546530 6.171364 36 H 2.932346 4.252800 5.275533 5.288164 4.291228 37 H 1.085076 2.133079 3.389864 3.874911 3.403885 38 H 2.147336 1.084662 2.159171 3.410175 3.874649 39 H 3.874843 3.410468 2.158383 1.084778 2.148391 40 H 3.397309 3.874184 3.395171 2.143039 1.084191 41 H 8.253289 9.046859 8.671145 7.397524 6.413868 42 H 11.926511 12.923485 12.751658 11.541537 10.421497 43 H 11.064675 12.224884 12.327785 11.278520 10.014886 44 H 7.098097 8.256950 8.570617 7.793869 6.557329 45 H 5.425995 6.527672 6.827920 6.109296 4.918564 46 H 6.442101 7.429292 7.308240 6.150788 4.920439 47 H 6.779024 7.935149 8.090056 7.124719 5.812748 48 H 7.832581 8.935472 8.935625 7.822571 6.540390 26 27 28 29 30 26 C 0.000000 27 C 1.395910 0.000000 28 C 2.410304 1.386701 0.000000 29 C 2.829280 2.430473 1.386428 0.000000 30 C 2.445868 2.787276 2.383030 1.391386 0.000000 31 C 1.396727 2.380961 2.724299 2.396730 1.385629 32 H 5.638280 5.629415 6.454801 7.218816 7.226485 33 H 3.163251 3.683963 4.097686 4.094871 3.621600 34 H 3.196218 3.611383 4.996521 5.879397 5.636228 35 H 2.765113 4.043006 5.001112 5.058358 4.105298 36 H 7.302317 8.314191 9.602143 10.032832 9.218693 37 H 8.341798 9.146911 10.517380 11.167277 10.526679 38 H 10.058670 10.634539 12.020280 12.854095 12.391840 39 H 8.150259 8.182490 9.464990 10.601100 10.584247 40 H 5.897474 6.123901 7.462355 8.473574 8.317780 41 H 2.147496 1.082750 2.148322 3.405875 3.869937 42 H 3.913246 3.406977 2.148860 1.084163 2.164793 43 H 3.413056 3.871190 3.380956 2.164689 1.084449 44 H 2.742014 3.991975 4.931936 4.989359 4.054722 45 H 3.462761 4.491334 5.717432 6.141308 5.436165 46 H 3.324127 3.653950 4.733633 5.438517 5.221745 47 H 4.007964 4.727080 5.638554 5.958999 5.404779 48 H 2.666615 3.192122 3.927456 4.234302 3.845797 31 32 33 34 35 31 C 0.000000 32 H 6.485873 0.000000 33 H 3.118430 4.162490 0.000000 34 H 4.435592 5.020108 4.971544 0.000000 35 H 2.833864 7.123858 4.783823 3.479600 0.000000 36 H 7.858932 8.741199 8.550641 5.223978 5.207010 37 H 9.149354 8.377508 9.278919 5.637156 6.817706 38 H 11.045734 9.127328 10.908416 7.027139 8.943014 39 H 9.445606 7.402199 9.505422 5.022517 8.084625 40 H 7.129643 6.475883 7.585971 2.757330 5.630158 41 H 3.369531 5.288565 4.240798 3.171405 4.523046 42 H 3.390734 8.002081 4.862034 6.933425 6.065335 43 H 2.136356 8.015597 4.126207 6.557514 4.577489 44 H 2.809098 5.155182 2.682094 3.643056 2.561363 45 H 4.107630 4.597736 3.789298 2.556655 3.021121 46 H 4.247832 7.419807 6.259218 2.651606 3.062893 47 H 4.427761 8.597276 6.840044 3.881780 2.513498 48 H 3.064318 7.889433 5.745012 3.746692 2.475770 36 37 38 39 40 36 H 0.000000 37 H 2.312873 0.000000 38 H 4.712846 2.457189 0.000000 39 H 6.302135 4.959649 4.305822 0.000000 40 H 4.763125 4.300683 4.958828 2.472910 0.000000 41 H 8.210929 8.808433 10.092381 7.334083 5.433706 42 H 11.095617 12.250386 13.925604 11.576180 9.491749 43 H 9.731317 11.175105 13.144393 11.548659 9.238906 44 H 6.034505 7.109527 9.064462 8.308926 6.115132 45 H 4.830501 5.527210 7.346021 6.681092 4.607108 46 H 5.808963 6.878079 8.454574 6.377230 4.041247 47 H 5.372684 6.965352 8.864416 7.543122 5.155853 48 H 6.703278 8.112591 9.924795 8.087704 5.702733 41 42 43 44 45 41 H 0.000000 42 H 4.291289 0.000000 43 H 4.953930 2.522943 0.000000 44 H 4.477062 5.989584 4.533649 0.000000 45 H 4.567108 7.200579 6.087150 1.772236 0.000000 46 H 3.494831 6.393028 6.056471 4.767274 4.408127 47 H 4.896584 6.872471 5.984038 4.909720 4.823198 48 H 3.556777 5.130747 4.542090 4.415795 4.737552 46 47 48 46 H 0.000000 47 H 1.775401 0.000000 48 H 1.774650 1.771091 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2295882 0.0722157 0.0655256 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2350461327 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-53453.chk" B after Tr= 0.000031 0.000003 -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= 40649283. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 618. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 3145 1656. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 618. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3136 1504. Error on total polarization charges = 0.00935 SCF Done: E(RAPF) = -1794.20712089 A.U. after 3 cycles NFock= 3 Conv=0.59D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000118 0.000000253 0.000000020 2 9 0.000000391 0.000000753 0.000000468 3 9 0.000000011 0.000000690 0.000000062 4 8 -0.000000041 0.000000039 0.000000115 5 7 0.000000487 -0.000000054 0.000000544 6 7 0.000000284 -0.000000272 0.000000336 7 7 0.000000677 -0.000000156 0.000000674 8 7 -0.000000003 -0.000000082 -0.000000177 9 7 -0.000000394 -0.000001710 -0.000000808 10 6 0.000000429 -0.000000461 0.000000595 11 6 0.000000347 0.000000010 0.000000519 12 6 0.000000275 0.000000150 0.000000353 13 6 0.000000114 0.000000257 0.000000084 14 6 0.000000003 0.000000497 0.000000041 15 6 -0.000000262 0.000000594 -0.000000229 16 6 -0.000000394 0.000000193 -0.000000174 17 6 -0.000000101 -0.000000126 -0.000000137 18 6 -0.000000240 -0.000000292 -0.000000104 19 6 -0.000000603 -0.000001235 -0.000000966 20 6 -0.000000210 -0.000000531 -0.000000360 21 6 -0.000000190 -0.000000771 -0.000000347 22 6 -0.000000246 -0.000001050 -0.000000536 23 6 -0.000000179 -0.000001224 -0.000000557 24 6 -0.000000349 -0.000000925 -0.000000518 25 6 -0.000000278 -0.000000611 -0.000000490 26 6 0.000000082 0.000000575 0.000000086 27 6 -0.000000038 0.000000522 0.000000163 28 6 0.000000090 0.000000672 0.000000231 29 6 0.000000142 0.000000992 0.000000285 30 6 0.000000145 0.000001010 0.000000509 31 6 0.000000112 0.000000746 0.000000527 32 1 0.000000488 -0.000000628 0.000000506 33 1 0.000000542 0.000000297 0.000000699 34 1 -0.000000075 -0.000000007 -0.000000187 35 1 0.000000041 0.000000589 0.000000136 36 1 -0.000000113 -0.000000174 -0.000000203 37 1 -0.000000113 -0.000000729 -0.000000279 38 1 -0.000000253 -0.000001216 -0.000000512 39 1 -0.000000428 -0.000000950 -0.000000739 40 1 -0.000000297 -0.000000462 -0.000000497 41 1 -0.000000086 0.000000341 -0.000000038 42 1 0.000000162 0.000001150 0.000000370 43 1 0.000000278 0.000001195 0.000000559 44 1 0.000000353 0.000000292 0.000000499 45 1 0.000000225 -0.000000072 0.000000270 46 1 -0.000000339 0.000000447 -0.000000341 47 1 -0.000000327 0.000000697 -0.000000294 48 1 -0.000000236 0.000000779 -0.000000157 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001710 RMS 0.000000500 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000285 RMS 0.000000049 Search for a local minimum. Step number 28 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 28 DE= -1.82D-11 DEPred=-1.50D-11 R= 1.21D+00 Trust test= 1.21D+00 RLast= 1.04D-04 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 -1 0 0 0 0 0 0 0 0 0 1 0 0 1 1 ITU= -1 1 -1 1 -1 -1 1 0 Eigenvalues --- 0.00215 0.00253 0.00310 0.00390 0.00634 Eigenvalues --- 0.00802 0.00938 0.01221 0.01400 0.01623 Eigenvalues --- 0.01793 0.01885 0.02047 0.02066 0.02070 Eigenvalues --- 0.02128 0.02138 0.02170 0.02178 0.02181 Eigenvalues --- 0.02186 0.02202 0.02212 0.02213 0.02229 Eigenvalues --- 0.02236 0.02254 0.02261 0.02304 0.02413 Eigenvalues --- 0.02447 0.02490 0.03087 0.04542 0.04667 Eigenvalues --- 0.04802 0.05049 0.05441 0.05542 0.05592 Eigenvalues --- 0.05792 0.05938 0.06050 0.06636 0.07107 Eigenvalues --- 0.07364 0.08452 0.08559 0.09752 0.12659 Eigenvalues --- 0.15029 0.15479 0.15788 0.15884 0.15941 Eigenvalues --- 0.15998 0.15999 0.16001 0.16006 0.16008 Eigenvalues --- 0.16019 0.16050 0.16128 0.16876 0.18317 Eigenvalues --- 0.19032 0.19446 0.20647 0.22009 0.22093 Eigenvalues --- 0.22483 0.22910 0.23129 0.23358 0.23840 Eigenvalues --- 0.24134 0.24439 0.24675 0.24918 0.24980 Eigenvalues --- 0.25065 0.25327 0.25773 0.25888 0.26609 Eigenvalues --- 0.27375 0.27851 0.29267 0.29456 0.30733 Eigenvalues --- 0.32075 0.33466 0.34411 0.34451 0.34544 Eigenvalues --- 0.34620 0.34628 0.34769 0.34839 0.35330 Eigenvalues --- 0.35414 0.35452 0.35482 0.35493 0.35495 Eigenvalues --- 0.35676 0.35866 0.35968 0.36435 0.36891 Eigenvalues --- 0.39460 0.40307 0.40801 0.41763 0.42314 Eigenvalues --- 0.42892 0.43694 0.45355 0.45725 0.46564 Eigenvalues --- 0.46671 0.46792 0.46973 0.47460 0.47541 Eigenvalues --- 0.47960 0.48115 0.49303 0.51350 0.52057 Eigenvalues --- 0.52808 0.53865 0.54589 0.56522 0.59185 Eigenvalues --- 0.62815 0.67744 1.25937 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 28 27 26 25 24 23 22 21 20 19 RFO step: Lambda=-3.03884569D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.14859497D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002090 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28399 -0.00000 0.00000 -0.00000 -0.00000 3.28399 R2 3.24078 -0.00000 0.00000 0.00000 0.00000 3.24078 R3 2.56040 -0.00000 0.00000 -0.00000 -0.00000 2.56039 R4 2.54003 0.00000 0.00000 -0.00000 -0.00000 2.54003 R5 2.65202 0.00000 0.00000 -0.00000 -0.00000 2.65202 R6 1.84701 -0.00000 0.00000 -0.00000 -0.00000 1.84701 R7 2.55187 -0.00000 0.00000 -0.00000 -0.00000 2.55187 R8 2.54375 0.00000 0.00000 0.00000 0.00000 2.54375 R9 2.73198 -0.00000 0.00000 0.00000 0.00000 2.73198 R10 2.49770 -0.00000 0.00000 -0.00000 -0.00000 2.49770 R11 2.56659 0.00000 0.00000 -0.00000 -0.00000 2.56659 R12 2.49785 0.00000 0.00000 0.00000 0.00000 2.49786 R13 2.46561 0.00000 0.00000 0.00000 0.00000 2.46561 R14 2.60519 0.00000 0.00000 0.00000 0.00000 2.60519 R15 2.19787 0.00000 0.00000 0.00000 0.00000 2.19787 R16 2.04441 -0.00000 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0.00000 0.00106 D121 3.13882 -0.00000 0.00000 0.00000 0.00000 3.13882 D122 -0.00061 0.00000 0.00000 0.00000 0.00000 -0.00061 D123 -0.00349 -0.00000 0.00000 0.00000 0.00000 -0.00349 D124 3.14026 0.00000 0.00000 -0.00000 -0.00000 3.14026 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000111 0.000006 NO RMS Displacement 0.000021 0.000004 NO Predicted change in Energy=-1.039805D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965005 7.977806 6.696179 2 9 0 -2.000555 10.814038 2.790449 3 9 0 2.384579 9.355865 -0.047441 4 8 0 1.084286 8.430113 4.473324 5 7 0 1.112240 11.209731 5.093613 6 7 0 2.117105 10.937282 5.953600 7 7 0 2.694619 12.634655 4.573018 8 7 0 -0.488042 7.380436 6.491702 9 7 0 3.764724 4.202467 11.976113 10 6 0 3.038858 11.816494 5.601012 11 6 0 1.474439 12.219233 4.280167 12 6 0 -0.110566 10.438707 5.111379 13 6 0 -0.053998 9.196430 4.179092 14 6 0 -1.351652 8.342122 4.377334 15 6 0 -1.365909 7.116382 3.454372 16 6 0 -1.473550 7.894177 5.808174 17 6 0 -2.183211 7.277918 8.052647 18 6 0 -0.863214 7.031638 7.771604 19 6 0 2.980868 4.684905 11.265099 20 6 0 0.124511 6.436286 8.682371 21 6 0 -0.109855 6.366538 10.063972 22 6 0 0.820448 5.791076 10.913777 23 6 0 2.016713 5.277022 10.391877 24 6 0 2.266442 5.348619 9.014416 25 6 0 1.326459 5.923464 8.173227 26 6 0 0.067771 9.647530 2.727443 27 6 0 1.184451 9.289979 1.969980 28 6 0 1.297003 9.716441 0.655293 29 6 0 0.330556 10.498853 0.042109 30 6 0 -0.788118 10.862852 0.785095 31 6 0 -0.898402 10.436320 2.098821 32 1 0 3.991813 11.872386 6.110094 33 1 0 0.826411 12.616654 3.511513 34 1 0 0.907647 7.989452 5.327673 35 1 0 -2.211412 8.975235 4.141371 36 1 0 -2.733405 7.070019 8.959111 37 1 0 -1.019858 6.780908 10.485374 38 1 0 0.631545 5.744468 11.980846 39 1 0 3.191790 4.951574 8.610895 40 1 0 1.515286 5.972406 7.106729 41 1 0 1.959302 8.679497 2.416370 42 1 0 0.452540 10.813410 -0.988222 43 1 0 -1.576576 11.472908 0.358252 44 1 0 -0.940305 11.089434 4.830611 45 1 0 -0.256499 10.114584 6.143203 46 1 0 -0.483929 6.497378 3.634081 47 1 0 -2.259256 6.513448 3.636415 48 1 0 -1.368449 7.423872 2.405823 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.922306 0.000000 3 F 8.717426 5.423033 0.000000 4 O 4.641382 4.246341 4.794277 0.000000 5 N 5.444032 3.892380 5.611248 2.848125 0.000000 6 N 5.927711 5.193826 6.211676 3.089309 1.350393 7 N 7.630557 5.341990 5.674084 4.503475 2.192111 8 N 2.556170 5.270350 7.410443 2.765482 4.379390 9 N 9.349873 12.701485 13.154017 9.019400 10.173801 10 C 7.209805 5.856609 6.195789 4.069350 2.082660 11 C 6.598143 4.033536 5.268341 3.814048 1.346097 12 C 4.088453 3.016561 5.831957 2.422651 1.445700 13 C 4.036673 2.886878 4.882178 1.403391 2.499968 14 C 2.848276 3.008263 5.879263 2.439416 3.847986 15 C 3.715975 3.810016 5.598584 2.961015 5.058047 16 C 1.737810 4.232019 7.163094 2.934549 4.264951 17 C 1.714949 6.342573 9.528588 4.981530 5.922418 18 C 2.543481 6.357043 8.779958 4.077640 5.341397 19 C 8.189727 11.584495 12.253448 7.984473 9.173460 20 C 3.983259 7.641686 9.478474 4.755270 6.053146 21 C 4.700010 8.732648 10.835080 6.077801 7.046596 22 C 6.074502 9.958748 11.631962 6.965168 7.957467 23 C 6.765348 10.226372 11.213904 6.770574 8.005418 24 C 6.297212 9.317501 9.909048 5.613788 7.145454 25 C 4.981832 7.997564 8.971086 4.475626 6.121645 26 C 5.266552 2.375433 3.626658 2.358709 3.021613 27 C 6.424698 3.624939 2.348326 2.648799 3.667117 28 C 7.594727 4.078909 1.344125 4.034508 4.686442 29 C 7.841750 3.617567 2.352329 4.948077 5.160821 30 C 6.928437 2.343892 3.609727 4.798661 4.721759 31 C 5.608105 1.354903 4.068389 3.687029 3.689122 32 H 7.994283 6.931711 6.843341 4.793952 3.124786 33 H 6.784972 3.429445 5.072158 4.303336 2.136391 34 H 4.107356 4.782617 5.739362 0.977393 3.235250 35 H 2.844260 2.291429 6.230101 3.356930 4.116600 36 H 2.449199 7.253078 10.608338 6.045405 6.846041 37 H 4.424270 8.742984 11.364893 6.579670 7.295986 38 H 6.771312 10.820900 12.680497 7.986273 8.805348 39 H 7.122523 9.757382 9.747623 5.801836 7.473977 40 H 4.925767 7.377859 7.961508 3.627796 5.625358 41 H 6.561854 4.514052 2.590116 2.249201 3.779845 42 H 8.875263 4.505112 2.596591 5.992303 6.130334 43 H 7.369722 2.555280 4.509679 5.768241 5.451847 44 H 4.154755 2.315649 6.152683 3.361341 2.072819 45 H 3.493939 3.843426 6.773110 2.724637 2.043143 46 H 4.209970 4.652464 5.472923 2.626612 5.185003 47 H 3.464763 4.390633 6.573837 3.943767 5.962003 48 H 4.611180 3.469974 4.882246 3.361992 5.264101 6 7 8 9 10 6 N 0.000000 7 N 2.262875 0.000000 8 N 4.441565 6.435643 0.000000 9 N 9.183847 11.271767 7.633104 0.000000 10 C 1.321727 1.358182 5.736808 9.957018 0.000000 11 C 2.203814 1.321808 5.670642 11.346433 2.086681 12 C 2.433194 3.602928 3.376507 10.051524 3.472307 13 C 3.300475 4.419442 2.972270 10.015780 4.295621 14 C 4.609961 5.902240 2.478147 10.052636 5.731076 15 C 5.742543 6.941945 3.172656 10.365055 6.789778 16 C 4.708974 6.432059 1.304747 8.894476 5.982417 17 C 6.024090 8.037143 2.306654 7.760793 7.340245 18 C 5.238463 7.367695 1.378609 6.862937 6.544653 19 C 8.249262 10.395403 6.487260 1.163064 9.107404 20 C 5.628107 7.868419 2.462859 5.393499 6.850900 21 C 6.538059 8.792323 3.732577 4.832374 7.715856 22 C 7.264166 9.515898 4.877803 3.510128 8.333815 23 C 7.193534 9.404969 5.090139 2.592299 8.170793 24 C 6.373700 8.543751 4.252005 3.511433 7.354003 25 C 5.539877 7.737794 2.871012 4.834140 6.654052 26 C 4.033772 4.385134 4.429254 11.351390 4.667887 27 C 4.410519 4.499253 5.185515 11.517956 4.796509 28 C 5.498643 5.081129 6.535058 12.831778 5.648400 29 C 6.191099 5.538916 7.210539 13.923306 6.322380 30 C 5.929528 5.442160 6.691982 13.795941 6.224808 31 C 4.919712 4.885093 5.366957 12.576429 5.447224 32 H 2.100819 2.150900 6.355497 9.658644 1.081856 33 H 3.232641 2.148795 6.166627 12.291528 3.146614 34 H 3.247195 5.033954 1.916719 8.167368 4.388967 35 H 5.086242 6.135700 3.322265 10.948822 6.145620 36 H 6.893205 8.925606 3.350541 7.716919 8.192978 37 H 6.903113 9.111512 4.073289 5.635857 8.104770 38 H 8.093201 10.325060 5.836143 3.492077 9.130550 39 H 6.636631 8.693755 4.891985 3.494869 7.497327 40 H 5.132435 7.224686 2.524704 5.648324 6.224293 41 H 4.199344 4.564548 4.928020 10.709437 4.598711 42 H 7.139679 6.266678 8.283675 14.924782 7.149352 43 H 6.725927 6.112039 7.453351 14.709300 6.993341 44 H 3.260676 3.958123 4.089062 10.982978 4.117751 45 H 2.519281 4.186327 2.765977 9.227470 3.748313 46 H 5.644315 6.975023 2.990954 9.638837 6.676215 47 H 6.640195 7.930150 3.470091 10.544170 7.749320 48 H 6.089323 6.953957 4.179881 11.327725 6.994907 11 12 13 14 15 11 C 0.000000 12 C 2.524565 0.000000 13 C 3.388758 1.554224 0.000000 14 C 4.798773 2.544559 1.566220 0.000000 15 C 5.898186 3.919107 2.563772 1.534438 0.000000 16 C 5.452665 2.969492 2.522875 1.504267 2.481317 17 C 7.212947 4.789311 4.818574 3.915603 4.673137 18 C 6.675770 4.387641 4.271686 3.671105 4.347226 19 C 10.383868 8.973933 8.931728 8.921170 9.263585 20 C 7.392171 5.369043 5.284863 4.934026 5.478673 21 C 8.379525 6.411766 6.530178 6.146775 6.769546 22 C 9.260329 7.492335 7.597175 7.345130 7.885386 23 C 9.265061 7.684528 7.632057 7.544233 7.934378 24 C 8.381272 6.840531 6.600792 6.599560 6.872630 25 C 7.403684 5.641576 5.345193 5.237460 5.562328 26 C 3.317126 2.518117 1.524993 2.537911 2.998428 27 C 3.741869 3.586786 2.534302 3.622927 3.665008 28 C 4.408533 4.728596 3.809564 4.770505 4.656850 29 C 4.714797 5.088782 4.354173 5.125962 5.095355 30 C 4.378865 4.399512 3.851637 4.424458 4.636261 31 C 3.683399 3.113872 2.564736 3.127734 3.616361 32 H 3.131471 4.458967 5.220929 6.634594 7.640525 33 H 1.081069 2.860236 3.594261 4.874959 5.921361 34 H 4.394266 2.661276 1.923745 2.476277 3.072550 35 H 4.912055 2.737922 2.169051 1.093480 2.154570 36 H 8.130983 5.747381 5.877876 4.951785 5.672244 37 H 8.619832 6.564003 6.821791 6.313132 7.047502 38 H 10.096213 8.353214 8.558818 8.276126 8.864126 39 H 8.632692 7.298000 6.942249 7.075430 7.214481 40 H 6.856673 5.154868 4.629043 4.613511 4.790582 41 H 4.029710 3.826519 2.725397 3.862850 3.818089 42 H 5.547661 6.136988 5.438046 6.176695 6.058995 43 H 5.024650 5.080450 4.701002 5.099553 5.348800 44 H 2.722209 1.091211 2.189402 2.814674 4.226146 45 H 3.301000 1.091335 2.177555 2.731167 4.177298 46 H 6.082126 4.225622 2.786890 2.169896 1.092406 47 H 6.849152 4.711692 3.515117 2.171809 1.093040 48 H 5.881383 4.241642 2.830941 2.174930 1.092708 16 17 18 19 20 16 C 0.000000 17 C 2.433321 0.000000 18 C 2.229695 1.371871 0.000000 19 C 7.740755 6.611450 5.699879 0.000000 20 C 3.597256 2.535839 1.469538 4.230436 0.000000 21 C 4.722834 3.029001 2.502970 3.717951 1.403073 22 C 5.979351 4.406669 3.774515 2.452439 2.424829 23 C 6.327856 5.207201 4.270654 1.429235 2.801202 24 C 5.545033 4.944351 3.764556 2.452854 2.425106 25 C 4.161398 3.763890 2.486768 3.718974 1.402459 26 C 3.865336 6.248182 5.757880 10.295890 6.765831 27 C 4.872881 7.237981 6.553769 10.527728 7.370430 28 C 6.127708 8.531069 7.906744 11.862536 8.750323 29 C 6.579259 8.992339 8.555219 12.914397 9.549923 30 C 5.874876 8.222855 7.968384 12.735885 9.099140 31 C 4.533496 6.861070 6.616159 11.495571 7.771084 32 H 6.766646 7.938108 7.054413 8.902582 7.150092 33 H 5.732910 7.627701 7.224653 11.299222 8.088719 34 H 2.431060 4.181526 3.166410 7.104315 3.778839 35 H 2.119283 4.263773 4.332875 9.803785 5.702936 36 H 3.492116 1.080562 2.215686 6.607516 2.940390 37 H 4.829224 2.742001 2.729826 4.583340 2.163138 38 H 6.866917 5.070016 4.648529 2.674750 3.408171 39 H 6.187047 5.883379 4.634019 2.675892 3.408471 40 H 3.783197 4.034600 2.687246 4.593216 2.152228 41 H 4.889328 7.133895 6.273800 9.762191 6.903711 42 H 7.643478 10.059036 9.631592 13.931794 10.620132 43 H 6.520705 8.784627 8.671307 13.631089 9.876853 44 H 3.383733 5.143344 5.012095 9.889197 6.133651 45 H 2.554147 3.924904 3.538976 8.136079 4.485802 46 H 2.767142 4.797971 4.189080 8.574515 5.085191 47 H 2.690778 4.482555 4.395139 9.433943 5.581216 48 H 3.436310 5.707167 5.403769 10.242327 6.526814 21 22 23 24 25 21 C 0.000000 22 C 1.385203 0.000000 23 C 2.411816 1.402741 0.000000 24 C 2.790073 2.427805 1.401745 0.000000 25 C 2.415414 2.790015 2.411793 1.386223 0.000000 26 C 8.038726 9.080464 9.035666 7.927220 6.716363 27 C 8.702554 9.610741 9.366154 8.144269 7.059311 28 C 10.085849 10.994185 10.725088 9.481172 8.420623 29 C 10.849319 11.857332 11.714450 10.524964 9.383022 30 C 10.333172 11.441180 11.461188 10.366235 9.135288 31 C 8.979341 10.111191 10.192695 9.150213 7.887603 32 H 7.922827 8.373485 8.107620 7.346532 6.837419 33 H 9.103585 10.068865 10.130470 9.229299 8.171928 34 H 5.108981 6.003750 5.850937 4.734173 3.541312 35 H 6.804340 8.074437 8.403728 7.546528 6.171361 36 H 2.932341 4.252798 5.275536 5.288171 4.291235 37 H 1.085076 2.133078 3.389864 3.874911 3.403885 38 H 2.147335 1.084662 2.159171 3.410174 3.874648 39 H 3.874843 3.410468 2.158383 1.084778 2.148391 40 H 3.397309 3.874183 3.395171 2.143039 1.084191 41 H 8.253303 9.046872 8.671150 7.397520 6.413861 42 H 11.926523 12.923497 12.751662 11.541532 10.421491 43 H 11.064687 12.224895 12.327788 11.278514 10.014878 44 H 7.098131 8.256982 8.570634 7.793870 6.557328 45 H 5.426029 6.527704 6.827938 6.109298 4.918561 46 H 6.442092 7.429283 7.308234 6.150788 4.920440 47 H 6.779011 7.935137 8.090051 7.124722 5.812753 48 H 7.832576 8.935467 8.935622 7.822570 6.540390 26 27 28 29 30 26 C 0.000000 27 C 1.395910 0.000000 28 C 2.410304 1.386701 0.000000 29 C 2.829280 2.430473 1.386428 0.000000 30 C 2.445868 2.787276 2.383031 1.391386 0.000000 31 C 1.396727 2.380960 2.724299 2.396730 1.385629 32 H 5.638300 5.629446 6.454840 7.218854 7.226515 33 H 3.163226 3.683922 4.097644 4.094841 3.621585 34 H 3.196218 3.611385 4.996522 5.879398 5.636228 35 H 2.765112 4.043004 5.001110 5.058355 4.105295 36 H 7.302318 8.314192 9.602143 10.032831 9.218691 37 H 8.341820 9.146932 10.517400 11.167297 10.526699 38 H 10.058688 10.634557 12.020298 12.854113 12.391857 39 H 8.150245 8.182477 9.464977 10.601088 10.584234 40 H 5.897455 6.123883 7.462337 8.473557 8.317763 41 H 2.147497 1.082750 2.148322 3.405875 3.869937 42 H 3.913246 3.406977 2.148860 1.084163 2.164793 43 H 3.413056 3.871190 3.380956 2.164689 1.084449 44 H 2.742010 3.991971 4.931931 4.989351 4.054713 45 H 3.462760 4.491337 5.717434 6.141307 5.436161 46 H 3.324127 3.653949 4.733631 5.438515 5.221744 47 H 4.007961 4.727076 5.638549 5.958994 5.404775 48 H 2.666612 3.192117 3.927450 4.234297 3.845794 31 32 33 34 35 31 C 0.000000 32 H 6.485893 0.000000 33 H 3.118419 4.162491 0.000000 34 H 4.435590 5.020104 4.971522 0.000000 35 H 2.833861 7.123858 4.783829 3.479599 0.000000 36 H 7.858931 8.741178 8.550659 5.223979 5.207010 37 H 9.149375 8.377534 9.278975 5.637174 6.817716 38 H 11.045751 9.127349 10.908460 7.027154 8.943021 39 H 9.445592 7.402140 9.505375 5.022505 8.084620 40 H 7.129625 6.475819 7.585918 2.757306 5.630151 41 H 3.369530 5.288596 4.240753 3.171408 4.523045 42 H 3.390734 8.002124 4.862004 6.933426 6.065332 43 H 2.136356 8.015624 4.126204 6.557513 4.577486 44 H 2.809091 5.155180 2.682108 3.643060 2.561367 45 H 4.107625 4.597730 3.789306 2.556660 3.021115 46 H 4.247831 7.419812 6.259197 2.651607 3.062893 47 H 4.427758 8.597277 6.840034 3.881780 2.513497 48 H 3.064317 7.889443 5.744993 3.746692 2.475770 36 37 38 39 40 36 H 0.000000 37 H 2.312857 0.000000 38 H 4.712839 2.457188 0.000000 39 H 6.302143 4.959648 4.305822 0.000000 40 H 4.763135 4.300683 4.958827 2.472909 0.000000 41 H 8.210931 8.808454 10.092400 7.334070 5.433687 42 H 11.095615 12.250406 13.925622 11.576168 9.491732 43 H 9.731314 11.175125 13.144410 11.548646 9.238889 44 H 6.034519 7.109577 9.064504 8.308916 6.115114 45 H 4.830505 5.527257 7.346061 6.681084 4.607086 46 H 5.808960 6.878069 8.454563 6.377233 4.041255 47 H 5.372680 6.965335 8.864400 7.543129 5.155867 48 H 6.703276 8.112587 9.924788 8.087703 5.702735 41 42 43 44 45 41 H 0.000000 42 H 4.291289 0.000000 43 H 4.953930 2.522943 0.000000 44 H 4.477061 5.989576 4.533640 0.000000 45 H 4.567114 7.200578 6.087143 1.772236 0.000000 46 H 3.494830 6.393027 6.056470 4.767278 4.408129 47 H 4.896581 6.872465 5.984033 4.909724 4.823194 48 H 3.556772 5.130742 4.542088 4.415796 4.737549 46 47 48 46 H 0.000000 47 H 1.775401 0.000000 48 H 1.774650 1.771091 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2295883 0.0722157 0.0655256 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2350368217 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-53453.chk" B after Tr= -0.000031 -0.000001 0.000005 Rot= 1.000000 0.000000 -0.000000 0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40649283. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 383. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 3256 380. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 383. Iteration 1 A^-1*A deviation from orthogonality is 2.79D-15 for 2954 2778. Error on total polarization charges = 0.00935 SCF Done: E(RAPF) = -1794.20712089 A.U. after 4 cycles NFock= 4 Conv=0.36D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000134 0.000000228 0.000000079 2 9 0.000000081 0.000000887 0.000000450 3 9 -0.000000104 0.000000728 0.000000145 4 8 0.000000053 0.000000158 -0.000000422 5 7 0.000000217 0.000000098 0.000000318 6 7 0.000000515 -0.000000474 0.000000632 7 7 0.000000265 -0.000000226 0.000000611 8 7 -0.000000192 -0.000000025 -0.000000224 9 7 -0.000000505 -0.000001600 -0.000000932 10 6 0.000000481 -0.000000402 0.000000382 11 6 0.000000719 0.000000147 0.000000712 12 6 0.000000378 0.000000029 0.000000302 13 6 0.000000093 0.000000407 0.000000259 14 6 -0.000000084 0.000000201 0.000000027 15 6 -0.000000286 0.000000607 -0.000000150 16 6 -0.000000035 0.000000151 -0.000000004 17 6 -0.000000111 0.000000001 -0.000000325 18 6 -0.000000094 -0.000000306 -0.000000171 19 6 -0.000000214 -0.000001549 -0.000000586 20 6 -0.000000213 -0.000000498 -0.000000479 21 6 -0.000000205 -0.000000776 -0.000000382 22 6 -0.000000167 -0.000001039 -0.000000506 23 6 -0.000000468 -0.000001048 -0.000000619 24 6 -0.000000467 -0.000000875 -0.000000741 25 6 -0.000000208 -0.000000659 -0.000000480 26 6 0.000000179 0.000000460 0.000000326 27 6 0.000000156 0.000000444 0.000000017 28 6 -0.000000071 0.000000820 0.000000057 29 6 0.000000184 0.000000935 0.000000474 30 6 0.000000304 0.000000961 0.000000409 31 6 0.000000134 0.000000908 0.000000044 32 1 0.000000500 -0.000000641 0.000000512 33 1 0.000000556 0.000000259 0.000000799 34 1 -0.000000161 -0.000000178 0.000000184 35 1 0.000000045 0.000000636 0.000000170 36 1 -0.000000121 -0.000000223 -0.000000132 37 1 -0.000000133 -0.000000671 -0.000000255 38 1 -0.000000216 -0.000001193 -0.000000501 39 1 -0.000000420 -0.000000992 -0.000000702 40 1 -0.000000335 -0.000000495 -0.000000474 41 1 -0.000000046 0.000000288 0.000000056 42 1 0.000000154 0.000001113 0.000000476 43 1 0.000000296 0.000001167 0.000000598 44 1 0.000000330 0.000000282 0.000000506 45 1 0.000000222 0.000000015 0.000000375 46 1 -0.000000315 0.000000460 -0.000000341 47 1 -0.000000321 0.000000683 -0.000000314 48 1 -0.000000237 0.000000797 -0.000000178 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001600 RMS 0.000000505 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000435 RMS 0.000000076 Search for a local minimum. Step number 29 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 29 DE= -2.46D-11 DEPred=-1.04D-11 R= 2.36D+00 Trust test= 2.36D+00 RLast= 8.27D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 0 0 -1 0 0 0 0 0 0 0 0 0 1 0 0 1 ITU= 1 -1 1 -1 1 -1 -1 1 0 Eigenvalues --- 0.00214 0.00267 0.00302 0.00395 0.00575 Eigenvalues --- 0.00808 0.00945 0.01250 0.01390 0.01624 Eigenvalues --- 0.01793 0.01889 0.02049 0.02066 0.02069 Eigenvalues --- 0.02129 0.02140 0.02171 0.02178 0.02181 Eigenvalues --- 0.02186 0.02202 0.02211 0.02215 0.02229 Eigenvalues --- 0.02236 0.02254 0.02261 0.02304 0.02410 Eigenvalues --- 0.02449 0.02491 0.03105 0.04544 0.04662 Eigenvalues --- 0.04830 0.05051 0.05439 0.05545 0.05591 Eigenvalues --- 0.05776 0.05980 0.05995 0.06639 0.07090 Eigenvalues --- 0.07371 0.08447 0.08536 0.09767 0.12634 Eigenvalues --- 0.14976 0.15463 0.15807 0.15904 0.15945 Eigenvalues --- 0.15999 0.16000 0.16001 0.16005 0.16011 Eigenvalues --- 0.16019 0.16053 0.16130 0.16885 0.18488 Eigenvalues --- 0.19031 0.19421 0.20573 0.22029 0.22046 Eigenvalues --- 0.22533 0.22893 0.23098 0.23354 0.23829 Eigenvalues --- 0.24097 0.24566 0.24682 0.24905 0.24981 Eigenvalues --- 0.25069 0.25239 0.25774 0.25928 0.26816 Eigenvalues --- 0.27330 0.27804 0.29257 0.29441 0.30720 Eigenvalues --- 0.32098 0.33490 0.34414 0.34450 0.34543 Eigenvalues --- 0.34611 0.34649 0.34773 0.34839 0.35332 Eigenvalues --- 0.35414 0.35451 0.35483 0.35493 0.35498 Eigenvalues --- 0.35679 0.35864 0.35965 0.36437 0.36925 Eigenvalues --- 0.39462 0.40338 0.40895 0.41750 0.42301 Eigenvalues --- 0.42845 0.44027 0.45377 0.45497 0.46599 Eigenvalues --- 0.46712 0.46796 0.47031 0.47467 0.47535 Eigenvalues --- 0.47975 0.48146 0.49262 0.51316 0.52235 Eigenvalues --- 0.52639 0.53882 0.54714 0.56551 0.59138 Eigenvalues --- 0.62823 0.67814 1.25956 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 29 28 27 26 25 24 23 22 21 20 RFO step: Lambda=-6.55291941D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.13832285D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002973 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28399 0.00000 0.00000 0.00000 0.00000 3.28399 R2 3.24078 -0.00000 0.00000 0.00000 0.00000 3.24078 R3 2.56039 0.00000 0.00000 0.00000 0.00000 2.56040 R4 2.54003 -0.00000 0.00000 -0.00000 -0.00000 2.54003 R5 2.65202 0.00000 0.00000 -0.00000 -0.00000 2.65202 R6 1.84701 0.00000 0.00000 0.00000 0.00000 1.84701 R7 2.55187 0.00000 0.00000 0.00000 0.00000 2.55187 R8 2.54375 -0.00000 0.00000 -0.00000 -0.00000 2.54375 R9 2.73198 -0.00000 0.00000 -0.00000 -0.00000 2.73198 R10 2.49770 0.00000 0.00000 0.00000 0.00000 2.49770 R11 2.56659 0.00000 0.00000 0.00000 0.00000 2.56659 R12 2.49786 -0.00000 0.00000 -0.00000 -0.00000 2.49785 R13 2.46561 -0.00000 0.00000 -0.00000 -0.00000 2.46561 R14 2.60519 -0.00000 0.00000 -0.00000 -0.00000 2.60519 R15 2.19787 -0.00000 0.00000 -0.00000 -0.00000 2.19787 R16 2.04441 0.00000 0.00000 0.00000 0.00000 2.04441 R17 2.04293 -0.00000 0.00000 -0.00000 -0.00000 2.04293 R18 2.93706 0.00000 0.00000 -0.00000 -0.00000 2.93706 R19 2.06209 0.00000 0.00000 0.00000 0.00000 2.06209 R20 2.06233 0.00000 0.00000 0.00000 0.00000 2.06233 R21 2.95973 0.00000 0.00000 0.00000 0.00000 2.95973 R22 2.88182 0.00000 0.00000 0.00000 0.00000 2.88182 R23 2.89967 -0.00000 0.00000 -0.00000 -0.00000 2.89967 R24 2.84265 -0.00000 0.00000 -0.00000 -0.00000 2.84265 R25 2.06638 0.00000 0.00000 -0.00000 -0.00000 2.06638 R26 2.06435 0.00000 0.00000 -0.00000 -0.00000 2.06435 R27 2.06555 -0.00000 0.00000 0.00000 0.00000 2.06555 R28 2.06492 0.00000 0.00000 0.00000 0.00000 2.06492 R29 2.59246 0.00000 0.00000 -0.00000 -0.00000 2.59246 R30 2.04197 0.00000 0.00000 0.00000 0.00000 2.04197 R31 2.77702 -0.00000 0.00000 -0.00000 -0.00000 2.77702 R32 2.70086 0.00000 0.00000 0.00000 0.00000 2.70086 R33 2.65142 0.00000 0.00000 -0.00000 -0.00000 2.65142 R34 2.65026 0.00000 0.00000 0.00000 0.00000 2.65026 R35 2.61765 0.00000 0.00000 0.00000 0.00000 2.61765 R36 2.05050 0.00000 0.00000 0.00000 0.00000 2.05050 R37 2.65080 -0.00000 0.00000 -0.00000 -0.00000 2.65080 R38 2.04971 0.00000 0.00000 0.00000 0.00000 2.04971 R39 2.64891 0.00000 0.00000 0.00000 0.00000 2.64891 R40 2.61958 -0.00000 0.00000 -0.00000 -0.00000 2.61958 R41 2.04993 0.00000 0.00000 -0.00000 -0.00000 2.04993 R42 2.04882 -0.00000 0.00000 0.00000 0.00000 2.04882 R43 2.63789 0.00000 0.00000 0.00000 0.00000 2.63789 R44 2.63943 0.00000 0.00000 0.00000 0.00000 2.63943 R45 2.62049 -0.00000 0.00000 -0.00000 -0.00000 2.62049 R46 2.04610 0.00000 0.00000 0.00000 0.00000 2.04610 R47 2.61997 -0.00000 0.00000 -0.00000 -0.00000 2.61997 R48 2.62934 -0.00000 0.00000 -0.00000 -0.00000 2.62934 R49 2.04877 -0.00000 0.00000 -0.00000 -0.00000 2.04877 R50 2.61846 -0.00000 0.00000 -0.00000 -0.00000 2.61846 R51 2.04931 -0.00000 0.00000 -0.00000 -0.00000 2.04931 A1 1.56409 -0.00000 0.00000 -0.00000 -0.00000 1.56409 A2 1.85758 -0.00000 0.00000 -0.00000 -0.00000 1.85758 A3 1.91338 0.00000 0.00000 -0.00000 -0.00000 1.91338 A4 2.11061 0.00000 0.00000 0.00000 0.00000 2.11061 A5 2.25878 -0.00000 0.00000 -0.00000 -0.00000 2.25878 A6 1.78734 -0.00000 0.00000 -0.00000 -0.00000 1.78733 A7 1.78476 0.00000 0.00000 -0.00000 -0.00000 1.78476 A8 1.96107 -0.00000 0.00000 -0.00000 -0.00000 1.96107 A9 2.01072 0.00000 0.00000 0.00000 0.00000 2.01072 A10 2.12132 -0.00000 0.00000 -0.00000 -0.00000 2.12132 A11 2.15113 -0.00000 0.00000 -0.00000 -0.00000 2.15113 A12 1.92858 0.00000 0.00000 0.00000 0.00000 1.92858 A13 2.14607 -0.00000 0.00000 -0.00000 -0.00000 2.14607 A14 2.20848 -0.00000 0.00000 0.00000 0.00000 2.20848 A15 1.96939 0.00000 0.00000 0.00000 0.00000 1.96939 A16 1.89858 -0.00000 0.00000 -0.00000 -0.00000 1.89858 A17 1.85784 -0.00000 0.00000 0.00000 0.00000 1.85784 A18 1.92835 0.00000 0.00000 -0.00000 -0.00000 1.92835 A19 1.91199 -0.00000 0.00000 0.00000 0.00000 1.91199 A20 1.89515 -0.00000 0.00000 -0.00000 -0.00000 1.89515 A21 1.91794 0.00000 0.00000 0.00000 0.00000 1.91794 A22 1.92584 0.00000 0.00000 -0.00000 -0.00000 1.92584 A23 1.87165 -0.00000 0.00000 -0.00000 -0.00000 1.87164 A24 1.90699 -0.00000 0.00000 -0.00000 -0.00000 1.90699 A25 1.91502 0.00000 0.00000 0.00000 0.00000 1.91502 A26 1.92622 0.00000 0.00000 0.00000 0.00000 1.92623 A27 1.94689 0.00000 0.00000 0.00000 0.00000 1.94689 A28 1.92833 -0.00000 0.00000 -0.00000 -0.00000 1.92833 A29 1.88421 -0.00000 0.00000 0.00000 0.00000 1.88421 A30 1.91082 0.00000 0.00000 0.00000 0.00000 1.91082 A31 1.90224 -0.00000 0.00000 0.00000 0.00000 1.90224 A32 1.89015 -0.00000 0.00000 -0.00000 -0.00000 1.89015 A33 1.92431 -0.00000 0.00000 0.00000 0.00000 1.92431 A34 1.92629 0.00000 0.00000 0.00000 0.00000 1.92629 A35 1.93096 -0.00000 0.00000 -0.00000 -0.00000 1.93095 A36 1.89643 0.00000 0.00000 0.00000 0.00000 1.89643 A37 1.89567 0.00000 0.00000 -0.00000 -0.00000 1.89567 A38 1.88930 -0.00000 0.00000 -0.00000 -0.00000 1.88930 A39 1.98177 0.00000 0.00000 0.00000 0.00000 1.98177 A40 2.14274 0.00000 0.00000 0.00000 0.00000 2.14274 A41 2.15838 -0.00000 0.00000 -0.00000 -0.00000 2.15838 A42 1.92822 0.00000 0.00000 0.00000 0.00000 1.92822 A43 2.10590 -0.00000 0.00000 0.00000 0.00000 2.10590 A44 2.24880 -0.00000 0.00000 -0.00000 -0.00000 2.24879 A45 1.98955 -0.00000 0.00000 0.00000 0.00000 1.98955 A46 2.08860 -0.00000 0.00000 0.00000 0.00000 2.08861 A47 2.20493 0.00000 0.00000 -0.00000 -0.00000 2.20493 A48 2.11548 -0.00000 0.00000 -0.00000 -0.00000 2.11548 A49 2.09345 0.00000 0.00000 -0.00000 -0.00000 2.09345 A50 2.07426 -0.00000 0.00000 0.00000 0.00000 2.07426 A51 2.10897 0.00000 0.00000 -0.00000 -0.00000 2.10897 A52 2.09847 0.00000 0.00000 -0.00000 -0.00000 2.09847 A53 2.07560 -0.00000 0.00000 0.00000 0.00000 2.07560 A54 2.09063 -0.00000 0.00000 -0.00000 -0.00000 2.09063 A55 2.09951 0.00000 0.00000 0.00000 0.00000 2.09951 A56 2.09301 0.00000 0.00000 0.00000 0.00000 2.09301 A57 2.09417 0.00000 0.00000 0.00000 0.00000 2.09417 A58 2.09597 -0.00000 0.00000 -0.00000 -0.00000 2.09597 A59 2.09304 -0.00000 0.00000 0.00000 0.00000 2.09304 A60 2.09057 0.00000 0.00000 -0.00000 -0.00000 2.09057 A61 2.09303 -0.00000 0.00000 -0.00000 -0.00000 2.09303 A62 2.09958 -0.00000 0.00000 0.00000 0.00000 2.09958 A63 2.10886 -0.00000 0.00000 -0.00000 -0.00000 2.10886 A64 2.08274 0.00000 0.00000 -0.00000 -0.00000 2.08274 A65 2.09156 0.00000 0.00000 0.00000 0.00000 2.09156 A66 2.09976 -0.00000 0.00000 -0.00000 -0.00000 2.09976 A67 2.14152 0.00000 0.00000 0.00000 0.00000 2.14152 A68 2.04182 -0.00000 0.00000 -0.00000 -0.00000 2.04182 A69 2.09510 -0.00000 0.00000 0.00000 0.00000 2.09510 A70 2.08655 -0.00000 0.00000 -0.00000 -0.00000 2.08655 A71 2.10154 0.00000 0.00000 0.00000 0.00000 2.10154 A72 2.07013 -0.00000 0.00000 -0.00000 -0.00000 2.07013 A73 2.07623 -0.00000 0.00000 -0.00000 -0.00000 2.07623 A74 2.13682 0.00000 0.00000 0.00000 0.00000 2.13682 A75 2.06226 0.00000 0.00000 0.00000 0.00000 2.06226 A76 2.10090 -0.00000 0.00000 -0.00000 -0.00000 2.10090 A77 2.12003 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-0.00285 D11 -3.13384 0.00000 0.00000 0.00000 0.00000 -3.13384 D12 -3.11304 0.00000 0.00000 -0.00000 -0.00000 -3.11304 D13 0.03915 0.00000 0.00000 -0.00000 -0.00000 0.03915 D14 -1.56343 0.00000 0.00000 0.00002 0.00002 -1.56341 D15 2.57339 0.00000 0.00000 0.00002 0.00002 2.57341 D16 0.53430 0.00000 0.00000 0.00002 0.00002 0.53432 D17 1.54368 0.00000 0.00000 0.00002 0.00002 1.54371 D18 -0.60269 0.00000 0.00000 0.00003 0.00003 -0.60266 D19 -2.64178 0.00000 0.00000 0.00003 0.00003 -2.64175 D20 -0.00034 0.00000 0.00000 0.00000 0.00000 -0.00034 D21 3.13367 0.00000 0.00000 0.00000 0.00000 3.13368 D22 -0.00129 -0.00000 0.00000 -0.00000 -0.00000 -0.00129 D23 -3.13516 0.00000 0.00000 -0.00000 -0.00000 -3.13516 D24 0.00243 0.00000 0.00000 -0.00000 -0.00000 0.00243 D25 3.13295 -0.00000 0.00000 -0.00000 -0.00000 3.13295 D26 -0.00822 -0.00000 0.00000 -0.00000 -0.00000 -0.00822 D27 -3.12400 -0.00000 0.00000 -0.00001 -0.00001 -3.12400 D28 0.01375 0.00000 0.00000 0.00000 0.00000 0.01375 D29 3.14111 0.00000 0.00000 0.00000 0.00000 3.14111 D30 0.92106 0.00000 0.00000 0.00001 0.00001 0.92107 D31 3.03642 -0.00000 0.00000 0.00001 0.00001 3.03643 D32 -1.13277 0.00000 0.00000 0.00001 0.00001 -1.13275 D33 3.05076 0.00000 0.00000 0.00001 0.00001 3.05078 D34 -1.11707 -0.00000 0.00000 0.00001 0.00001 -1.11706 D35 0.99694 0.00000 0.00000 0.00001 0.00001 0.99695 D36 -1.14530 -0.00000 0.00000 0.00001 0.00001 -1.14529 D37 0.97006 -0.00000 0.00000 0.00001 0.00001 0.97006 D38 3.08406 0.00000 0.00000 0.00001 0.00001 3.08407 D39 -1.05489 0.00000 0.00000 0.00000 0.00000 -1.05488 D40 1.07487 0.00000 0.00000 0.00000 0.00000 1.07487 D41 3.13880 -0.00000 0.00000 0.00000 0.00000 3.13880 D42 3.11775 0.00000 0.00000 0.00000 0.00000 3.11775 D43 -1.03568 0.00000 0.00000 0.00000 0.00000 -1.03568 D44 1.02825 0.00000 0.00000 0.00000 0.00000 1.02825 D45 1.01057 -0.00000 0.00000 0.00000 0.00000 1.01057 D46 3.14032 0.00000 0.00000 0.00000 0.00000 3.14033 D47 -1.07893 -0.00000 0.00000 0.00000 0.00000 -1.07893 D48 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1.34288 0.00000 0.00000 -0.00000 -0.00000 1.34288 D67 0.30149 -0.00000 0.00000 -0.00001 -0.00001 0.30148 D68 -2.86825 0.00000 0.00000 -0.00000 -0.00000 -2.86825 D69 -0.01286 0.00000 0.00000 0.00000 0.00000 -0.01286 D70 -3.13910 0.00000 0.00000 0.00000 0.00000 -3.13910 D71 3.10336 -0.00000 0.00000 -0.00000 -0.00000 3.10336 D72 -0.02288 -0.00000 0.00000 -0.00000 -0.00000 -0.02288 D73 2.86915 -0.00000 0.00000 -0.00004 -0.00004 2.86911 D74 -0.27389 -0.00000 0.00000 -0.00004 -0.00004 -0.27393 D75 -0.28859 -0.00000 0.00000 -0.00004 -0.00004 -0.28863 D76 2.85156 -0.00000 0.00000 -0.00004 -0.00004 2.85152 D77 3.12972 0.00000 0.00000 -0.00000 -0.00000 3.12972 D78 -0.03088 -0.00000 0.00000 -0.00000 -0.00000 -0.03088 D79 -0.01044 0.00000 0.00000 -0.00000 -0.00000 -0.01044 D80 3.11215 -0.00000 0.00000 -0.00000 -0.00000 3.11214 D81 -3.13286 0.00000 0.00000 0.00000 0.00000 -3.13286 D82 0.00039 -0.00000 0.00000 0.00000 0.00000 0.00039 D83 0.00731 0.00000 0.00000 0.00000 0.00000 0.00732 D84 3.14057 -0.00000 0.00000 0.00000 0.00000 3.14057 D85 0.00632 -0.00000 0.00000 -0.00000 -0.00000 0.00632 D86 3.13841 -0.00000 0.00000 -0.00000 -0.00000 3.13841 D87 -3.11651 0.00000 0.00000 0.00000 0.00000 -3.11651 D88 0.01558 0.00000 0.00000 0.00000 0.00000 0.01558 D89 3.13927 0.00000 0.00000 0.00000 0.00000 3.13927 D90 0.00104 0.00000 0.00000 0.00000 0.00000 0.00104 D91 0.00714 0.00000 0.00000 0.00000 0.00000 0.00714 D92 -3.13109 0.00000 0.00000 0.00000 0.00000 -3.13109 D93 3.14085 0.00000 0.00000 0.00000 0.00000 3.14085 D94 0.00278 0.00000 0.00000 0.00000 0.00000 0.00279 D95 -0.00411 0.00000 0.00000 0.00000 0.00000 -0.00411 D96 3.14101 0.00000 0.00000 -0.00000 -0.00000 3.14101 D97 -0.00013 -0.00000 0.00000 -0.00000 -0.00000 -0.00013 D98 -3.13335 0.00000 0.00000 -0.00000 -0.00000 -3.13335 D99 3.13792 -0.00000 0.00000 -0.00000 -0.00000 3.13792 D100 0.00470 0.00000 0.00000 -0.00000 -0.00000 0.00470 D101 -3.12829 0.00000 0.00000 0.00000 0.00000 -3.12829 D102 0.01275 0.00000 0.00000 0.00000 0.00000 0.01275 D103 0.00008 0.00000 0.00000 0.00000 0.00000 0.00008 D104 3.14111 0.00000 0.00000 -0.00000 -0.00000 3.14111 D105 -0.01083 -0.00000 0.00000 0.00000 0.00000 -0.01083 D106 3.12856 -0.00000 0.00000 -0.00000 -0.00000 3.12856 D107 -3.13886 -0.00000 0.00000 0.00000 0.00000 -3.13885 D108 0.00054 -0.00000 0.00000 0.00000 0.00000 0.00054 D109 3.14109 -0.00000 0.00000 -0.00000 -0.00000 3.14109 D110 -0.00063 -0.00000 0.00000 -0.00000 -0.00000 -0.00063 D111 0.00006 0.00000 0.00000 0.00000 0.00000 0.00006 D112 3.14153 0.00000 0.00000 0.00000 0.00000 3.14153 D113 -3.14116 -0.00000 0.00000 0.00000 0.00000 -3.14116 D114 0.00016 0.00000 0.00000 0.00000 0.00000 0.00016 D115 0.00055 -0.00000 0.00000 0.00000 0.00000 0.00055 D116 -3.14131 -0.00000 0.00000 0.00000 0.00000 -3.14131 D117 0.00006 0.00000 0.00000 0.00000 0.00000 0.00006 D118 -3.14080 0.00000 0.00000 -0.00000 -0.00000 -3.14080 D119 -3.14126 0.00000 0.00000 0.00000 0.00000 -3.14126 D120 0.00106 0.00000 0.00000 -0.00000 -0.00000 0.00106 D121 3.13882 0.00000 0.00000 -0.00000 -0.00000 3.13882 D122 -0.00061 -0.00000 0.00000 -0.00000 -0.00000 -0.00061 D123 -0.00349 0.00000 0.00000 -0.00000 -0.00000 -0.00349 D124 3.14026 0.00000 0.00000 -0.00000 -0.00000 3.14026 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000163 0.000006 NO RMS Displacement 0.000030 0.000004 NO Predicted change in Energy=-1.882239D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965005 7.977802 6.696176 2 9 0 -2.000554 10.814034 2.790446 3 9 0 2.384597 9.355881 -0.047428 4 8 0 1.084287 8.430105 4.473322 5 7 0 1.112231 11.209732 5.093614 6 7 0 2.117117 10.937274 5.953575 7 7 0 2.694584 12.634686 4.573022 8 7 0 -0.488043 7.380426 6.491697 9 7 0 3.764720 4.202465 11.976115 10 6 0 3.038853 11.816504 5.600989 11 6 0 1.474403 12.219257 4.280185 12 6 0 -0.110567 10.438696 5.111386 13 6 0 -0.053997 9.196423 4.179093 14 6 0 -1.351651 8.342113 4.377330 15 6 0 -1.365904 7.116375 3.454366 16 6 0 -1.473550 7.894167 5.808170 17 6 0 -2.183210 7.277918 8.052646 18 6 0 -0.863214 7.031634 7.771601 19 6 0 2.980865 4.684902 11.265100 20 6 0 0.124511 6.436283 8.682369 21 6 0 -0.109834 6.366581 10.063976 22 6 0 0.820468 5.791121 10.913782 23 6 0 2.016710 5.277019 10.391877 24 6 0 2.266418 5.348569 9.014410 25 6 0 1.326437 5.923415 8.173220 26 6 0 0.067776 9.647530 2.727446 27 6 0 1.184459 9.289985 1.969986 28 6 0 1.297017 9.716452 0.655301 29 6 0 0.330570 10.498863 0.042116 30 6 0 -0.788107 10.862857 0.785098 31 6 0 -0.898397 10.436320 2.098822 32 1 0 3.991818 11.872395 6.110053 33 1 0 0.826355 12.616689 3.511555 34 1 0 0.907647 7.989442 5.327671 35 1 0 -2.211411 8.975226 4.141366 36 1 0 -2.733402 7.070021 8.959112 37 1 0 -1.019819 6.780990 10.485380 38 1 0 0.631582 5.744549 11.980856 39 1 0 3.191749 4.951487 8.610885 40 1 0 1.515247 5.972322 7.106717 41 1 0 1.959310 8.679503 2.416378 42 1 0 0.452559 10.813424 -0.988213 43 1 0 -1.576565 11.472913 0.358253 44 1 0 -0.940313 11.089418 4.830626 45 1 0 -0.256491 10.114568 6.143210 46 1 0 -0.483923 6.497372 3.634076 47 1 0 -2.259250 6.513439 3.636406 48 1 0 -1.368442 7.423867 2.405818 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.922306 0.000000 3 F 8.717427 5.423033 0.000000 4 O 4.641381 4.246343 4.794273 0.000000 5 N 5.444027 3.892376 5.611238 2.848134 0.000000 6 N 5.927722 5.193822 6.211633 3.089301 1.350393 7 N 7.630550 5.341973 5.674083 4.503499 2.192111 8 N 2.556170 5.270352 7.410442 2.765481 4.379395 9 N 9.349873 12.701486 13.154012 9.019399 10.173805 10 C 7.209811 5.856596 6.195752 4.069357 2.082660 11 C 6.598128 4.033522 5.268360 3.814075 1.346097 12 C 4.088444 3.016569 5.831955 2.422651 1.445700 13 C 4.036670 2.886882 4.882177 1.403391 2.499969 14 C 2.848277 3.008266 5.879265 2.439416 3.847988 15 C 3.715980 3.810019 5.598590 2.961012 5.058048 16 C 1.737811 4.232022 7.163096 2.934549 4.264953 17 C 1.714949 6.342572 9.528588 4.981528 5.922411 18 C 2.543481 6.357043 8.779956 4.077638 5.341395 19 C 8.189726 11.584496 12.253443 7.984472 9.173464 20 C 3.983259 7.641686 9.478471 4.755268 6.053146 21 C 4.700011 8.732633 10.835063 6.077784 7.046563 22 C 6.074502 9.958735 11.631946 6.965154 7.957439 23 C 6.765347 10.226372 11.213900 6.770573 8.005420 24 C 6.297210 9.317514 9.909058 5.613802 7.145489 25 C 4.981830 7.997579 8.971097 4.475642 6.121683 26 C 5.266551 2.375434 3.626658 2.358708 3.021608 27 C 6.424698 3.624940 2.348326 2.648796 3.667110 28 C 7.594728 4.078909 1.344125 4.034504 4.686432 29 C 7.841752 3.617567 2.352329 4.948074 5.160810 30 C 6.928439 2.343892 3.609727 4.798660 4.721749 31 C 5.608105 1.354903 4.068389 3.687029 3.689115 32 H 7.994296 6.931698 6.843287 4.793953 3.124786 33 H 6.784946 3.429428 5.072213 4.303372 2.136391 34 H 4.107356 4.782621 5.739358 0.977393 3.235259 35 H 2.844259 2.291432 6.230103 3.356930 4.116599 36 H 2.449200 7.253077 10.608338 6.045402 6.846034 37 H 4.424271 8.742957 11.364866 6.579642 7.295926 38 H 6.771314 10.820880 12.680473 7.986251 8.805302 39 H 7.122521 9.757406 9.747644 5.801862 7.474036 40 H 4.925763 7.377887 7.961535 3.627836 5.625430 41 H 6.561854 4.514053 2.590116 2.249196 3.779840 42 H 8.875265 4.505112 2.596590 5.992300 6.130322 43 H 7.369724 2.555279 4.509679 5.768241 5.451837 44 H 4.154733 2.315660 6.152689 3.361341 2.072818 45 H 3.493935 3.843440 6.773105 2.724634 2.043144 46 H 4.209976 4.652466 5.472929 2.626609 5.185006 47 H 3.464772 4.390636 6.573844 3.943765 5.962005 48 H 4.611185 3.469976 4.882253 3.361989 5.264101 6 7 8 9 10 6 N 0.000000 7 N 2.262876 0.000000 8 N 4.441576 6.435657 0.000000 9 N 9.183857 11.271794 7.633104 0.000000 10 C 1.321727 1.358182 5.736824 9.957043 0.000000 11 C 2.203814 1.321808 5.670650 11.346447 2.086681 12 C 2.433195 3.602927 3.376502 10.051514 3.472307 13 C 3.300467 4.419449 2.972269 10.015776 4.295618 14 C 4.609962 5.902245 2.478146 10.052635 5.731078 15 C 5.742538 6.941953 3.172655 10.365056 6.789778 16 C 4.708984 6.432065 1.304747 8.894475 5.982428 17 C 6.024100 8.037140 2.306654 7.760792 7.340254 18 C 5.238474 7.367702 1.378609 6.862937 6.544667 19 C 8.249273 10.395429 6.487260 1.163064 9.107429 20 C 5.628118 7.868432 2.462858 5.393499 6.850918 21 C 6.538037 8.792296 3.732572 4.832375 7.715837 22 C 7.264148 9.515879 4.877800 3.510128 8.333802 23 C 7.193545 9.404991 5.090139 2.592299 8.170817 24 C 6.373744 8.543814 4.252009 3.511433 7.354066 25 C 5.539926 7.737856 2.871017 4.834140 6.654115 26 C 4.033751 4.385131 4.429253 11.351388 4.667869 27 C 4.410486 4.499255 5.185514 11.517952 4.796484 28 C 5.498606 5.081124 6.535057 12.831774 5.648366 29 C 6.191066 5.538900 7.210539 13.923302 6.322345 30 C 5.929503 5.442139 6.691983 13.795938 6.224779 31 C 4.919695 4.885079 5.366957 12.576427 5.447203 32 H 2.100819 2.150900 6.355517 9.658679 1.081856 33 H 3.232641 2.148794 6.166632 12.291540 3.146614 34 H 3.247196 5.033978 1.916719 8.167366 4.388980 35 H 5.086245 6.135696 3.322264 10.948821 6.145619 36 H 6.893216 8.925599 3.350540 7.716915 8.192986 37 H 6.903066 9.111451 4.073280 5.635858 8.104721 38 H 8.093164 10.325017 5.836138 3.492077 9.130514 39 H 6.636699 8.693852 4.891991 3.494868 7.497420 40 H 5.132517 7.224787 2.524713 5.648324 6.224392 41 H 4.199309 4.564561 4.928018 10.709432 4.598689 42 H 7.139644 6.266659 8.283675 14.924778 7.149313 43 H 6.725906 6.112013 7.453352 14.709298 6.993312 44 H 3.260680 3.958117 4.089049 10.982963 4.117751 45 H 2.519290 4.186327 2.765971 9.227453 3.748318 46 H 5.644307 6.975038 2.990954 9.638838 6.676216 47 H 6.640194 7.930157 3.470091 10.544172 7.749322 48 H 6.089312 6.953962 4.179880 11.327726 6.994901 11 12 13 14 15 11 C 0.000000 12 C 2.524565 0.000000 13 C 3.388769 1.554223 0.000000 14 C 4.798777 2.544560 1.566221 0.000000 15 C 5.898197 3.919107 2.563772 1.534438 0.000000 16 C 5.452667 2.969488 2.522874 1.504266 2.481318 17 C 7.212934 4.789297 4.818570 3.915603 4.673142 18 C 6.675768 4.387630 4.271681 3.671104 4.347229 19 C 10.383881 8.973923 8.931725 8.921169 9.263586 20 C 7.392174 5.369031 5.284859 4.934025 5.478675 21 C 8.379490 6.411729 6.530158 6.146769 6.769552 22 C 9.260302 7.492302 7.597158 7.345126 7.885392 23 C 9.265072 7.684517 7.632054 7.544232 7.934379 24 C 8.381320 6.840544 6.600803 6.599563 6.872626 25 C 7.403732 5.641593 5.345206 5.237465 5.562323 26 C 3.317135 2.518118 1.524993 2.537912 2.998432 27 C 3.741888 3.586784 2.534301 3.622930 3.665012 28 C 4.408546 4.728596 3.809564 4.770508 4.656856 29 C 4.714800 5.088784 4.354173 5.125965 5.095361 30 C 4.378859 4.399515 3.851638 4.424461 4.636266 31 C 3.683394 3.113876 2.564738 3.127737 3.616365 32 H 3.131471 4.458968 5.220924 6.634597 7.640522 33 H 1.081069 2.860234 3.594280 4.874964 5.921378 34 H 4.394289 2.661275 1.923745 2.476278 3.072549 35 H 4.912050 2.737924 2.169052 1.093480 2.154571 36 H 8.130967 5.747367 5.877871 4.951785 5.672250 37 H 8.619765 6.563944 6.821758 6.313121 7.047512 38 H 10.096164 8.353168 8.558794 8.276119 8.864134 39 H 8.632770 7.298030 6.942271 7.075437 7.214474 40 H 6.856760 5.154912 4.629075 4.613520 4.790569 41 H 4.029736 3.826515 2.725395 3.862852 3.818093 42 H 5.547662 6.136990 5.438046 6.176698 6.059001 43 H 5.024638 5.080455 4.701003 5.099555 5.348804 44 H 2.722201 1.091211 2.189401 2.814668 4.226143 45 H 3.300996 1.091336 2.177555 2.731172 4.177300 46 H 6.082143 4.225621 2.786890 2.169896 1.092406 47 H 6.849159 4.711692 3.515118 2.171809 1.093040 48 H 5.881394 4.241644 2.830941 2.174930 1.092708 16 17 18 19 20 16 C 0.000000 17 C 2.433321 0.000000 18 C 2.229695 1.371871 0.000000 19 C 7.740755 6.611449 5.699879 0.000000 20 C 3.597256 2.535838 1.469538 4.230436 0.000000 21 C 4.722830 3.029005 2.502969 3.717952 1.403073 22 C 5.979348 4.406671 3.774514 2.452439 2.424829 23 C 6.327855 5.207200 4.270653 1.429236 2.801201 24 C 5.545034 4.944347 3.764555 2.452854 2.425106 25 C 4.161400 3.763885 2.486768 3.718974 1.402459 26 C 3.865336 6.248179 5.757878 10.295887 6.765828 27 C 4.872881 7.237980 6.553766 10.527725 7.370426 28 C 6.127709 8.531068 7.906742 11.862532 8.750320 29 C 6.579260 8.992339 8.555217 12.914394 9.549921 30 C 5.874878 8.222855 7.968384 12.735883 9.099138 31 C 4.533498 6.861068 6.616158 11.495570 7.771083 32 H 6.766659 7.938126 7.054434 8.902617 7.150118 33 H 5.732907 7.627677 7.224644 11.299231 8.088716 34 H 2.431061 4.181525 3.166408 7.104314 3.778836 35 H 2.119283 4.263772 4.332874 9.803784 5.702935 36 H 3.492117 1.080562 2.215685 6.607513 2.940388 37 H 4.829217 2.742009 2.729825 4.583341 2.163138 38 H 6.866913 5.070020 4.648529 2.674750 3.408171 39 H 6.187050 5.883374 4.634019 2.675892 3.408471 40 H 3.783202 4.034593 2.687245 4.593216 2.152228 41 H 4.889328 7.133892 6.273797 9.762187 6.903706 42 H 7.643480 10.059036 9.631591 13.931791 10.620129 43 H 6.520707 8.784627 8.671306 13.631088 9.876852 44 H 3.383720 5.143319 5.012075 9.889182 6.133632 45 H 2.554147 3.924891 3.538963 8.136062 4.485786 46 H 2.767143 4.797977 4.189083 8.574517 5.085193 47 H 2.690779 4.482565 4.395144 9.433945 5.581220 48 H 3.436310 5.707172 5.403770 10.242327 6.526816 21 22 23 24 25 21 C 0.000000 22 C 1.385203 0.000000 23 C 2.411816 1.402740 0.000000 24 C 2.790074 2.427806 1.401745 0.000000 25 C 2.415414 2.790016 2.411793 1.386223 0.000000 26 C 8.038708 9.080448 9.035663 7.927232 6.716376 27 C 8.702537 9.610725 9.366151 8.144280 7.059324 28 C 10.085832 10.994169 10.725084 9.481183 8.420635 29 C 10.849303 11.857317 11.714447 10.524974 9.383034 30 C 10.333156 11.441165 11.461186 10.366246 9.135301 31 C 8.979325 10.111177 10.192693 9.150225 7.887617 32 H 7.922817 8.373480 8.107653 7.346604 6.837490 33 H 9.103544 10.068833 10.130476 9.229343 8.171972 34 H 5.108965 6.003737 5.850935 4.734185 3.541327 35 H 6.804334 8.074431 8.403727 7.546532 6.171366 36 H 2.932348 4.252801 5.275532 5.288162 4.291226 37 H 1.085076 2.133079 3.389864 3.874911 3.403885 38 H 2.147336 1.084662 2.159171 3.410175 3.874649 39 H 3.874843 3.410468 2.158383 1.084778 2.148391 40 H 3.397309 3.874184 3.395171 2.143039 1.084191 41 H 8.253285 9.046855 8.671146 7.397530 6.413874 42 H 11.926507 12.923482 12.751659 11.541542 10.421502 43 H 11.064672 12.224881 12.327787 11.278526 10.014891 44 H 7.098086 8.256942 8.570617 7.793877 6.557337 45 H 5.425986 6.527665 6.827921 6.109305 4.918574 46 H 6.442101 7.429291 7.308236 6.150782 4.920433 47 H 6.779027 7.935151 8.090053 7.124712 5.812741 48 H 7.832581 8.935471 8.935622 7.822567 6.540386 26 27 28 29 30 26 C 0.000000 27 C 1.395911 0.000000 28 C 2.410304 1.386701 0.000000 29 C 2.829280 2.430473 1.386428 0.000000 30 C 2.445868 2.787276 2.383030 1.391386 0.000000 31 C 1.396727 2.380961 2.724299 2.396730 1.385629 32 H 5.638277 5.629410 6.454794 7.218808 7.226479 33 H 3.163254 3.683970 4.097692 4.094874 3.621599 34 H 3.196218 3.611383 4.996520 5.879397 5.636228 35 H 2.765114 4.043006 5.001113 5.058358 4.105299 36 H 7.302315 8.314190 9.602142 10.032831 9.218691 37 H 8.341790 9.146903 10.517372 11.167269 10.526671 38 H 10.058664 10.634533 12.020274 12.854089 12.391835 39 H 8.150269 8.182500 9.464999 10.601110 10.584256 40 H 5.897486 6.123913 7.462365 8.473583 8.317790 41 H 2.147497 1.082750 2.148322 3.405875 3.869937 42 H 3.913246 3.406977 2.148860 1.084163 2.164793 43 H 3.413056 3.871190 3.380956 2.164689 1.084449 44 H 2.742015 3.991976 4.931938 4.989361 4.054724 45 H 3.462761 4.491333 5.717431 6.141308 5.436167 46 H 3.324130 3.653954 4.733636 5.438520 5.221748 47 H 4.007965 4.727081 5.638556 5.959001 5.404781 48 H 2.666616 3.192123 3.927458 4.234304 3.845800 31 32 33 34 35 31 C 0.000000 32 H 6.485868 0.000000 33 H 3.118428 4.162490 0.000000 34 H 4.435592 5.020115 4.971549 0.000000 35 H 2.833864 7.123859 4.783821 3.479600 0.000000 36 H 7.858930 8.741196 8.550630 5.223977 5.207010 37 H 9.149346 8.377493 9.278900 5.637149 6.817703 38 H 11.045729 9.127321 10.908405 7.027134 8.943013 39 H 9.445615 7.402245 9.505450 5.022528 8.084628 40 H 7.129654 6.475925 7.585999 2.757345 5.630161 41 H 3.369531 5.288562 4.240806 3.171404 4.523046 42 H 3.390734 8.002072 4.862037 6.933425 6.065335 43 H 2.136356 8.015589 4.126204 6.557514 4.577490 44 H 2.809100 5.155182 2.682093 3.643056 2.561362 45 H 4.107632 4.597737 3.789297 2.556655 3.021124 46 H 4.247834 7.419810 6.259223 2.651605 3.062893 47 H 4.427762 8.597278 6.840045 3.881779 2.513497 48 H 3.064321 7.889433 5.745015 3.746690 2.475770 36 37 38 39 40 36 H 0.000000 37 H 2.312878 0.000000 38 H 4.712847 2.457190 0.000000 39 H 6.302132 4.959649 4.305822 0.000000 40 H 4.763122 4.300682 4.958828 2.472910 0.000000 41 H 8.210928 8.808425 10.092375 7.334093 5.433718 42 H 11.095616 12.250378 13.925598 11.576189 9.491758 43 H 9.731315 11.175097 13.144388 11.548668 9.238915 44 H 6.034494 7.109509 9.064450 8.308940 6.115148 45 H 4.830492 5.527192 7.346009 6.681107 4.607126 46 H 5.808966 6.878081 8.454575 6.377222 4.041237 47 H 5.372690 6.965359 8.864420 7.543111 5.155841 48 H 6.703281 8.112593 9.924795 8.087698 5.702727 41 42 43 44 45 41 H 0.000000 42 H 4.291289 0.000000 43 H 4.953930 2.522943 0.000000 44 H 4.477063 5.989587 4.533652 0.000000 45 H 4.567107 7.200580 6.087151 1.772236 0.000000 46 H 3.494834 6.393032 6.056474 4.767274 4.408127 47 H 4.896585 6.872473 5.984039 4.909719 4.823198 48 H 3.556777 5.130750 4.542093 4.415796 4.737553 46 47 48 46 H 0.000000 47 H 1.775401 0.000000 48 H 1.774650 1.771091 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2295883 0.0722156 0.0655256 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2349169266 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-53453.chk" B after Tr= 0.000036 0.000005 -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= 40649283. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 753. Iteration 1 A*A^-1 deviation from orthogonality is 2.40D-15 for 1362 733. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 3123. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 3136 1504. Error on total polarization charges = 0.00935 SCF Done: E(RAPF) = -1794.20712089 A.U. after 4 cycles NFock= 4 Conv=0.45D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000123 0.000000214 0.000000097 2 9 0.000000412 0.000000738 0.000000509 3 9 0.000000017 0.000000684 0.000000056 4 8 0.000000009 -0.000000026 0.000000044 5 7 0.000000270 -0.000000154 0.000000590 6 7 0.000000367 -0.000000258 0.000000410 7 7 0.000000736 -0.000000216 0.000000766 8 7 -0.000000027 -0.000000109 -0.000000245 9 7 -0.000000460 -0.000001679 -0.000000867 10 6 0.000000417 -0.000000376 0.000000443 11 6 0.000000474 0.000000036 0.000000561 12 6 0.000000294 0.000000154 0.000000277 13 6 0.000000115 0.000000292 0.000000085 14 6 -0.000000007 0.000000341 -0.000000011 15 6 -0.000000265 0.000000686 -0.000000201 16 6 -0.000000284 0.000000254 -0.000000081 17 6 -0.000000165 -0.000000114 -0.000000148 18 6 -0.000000192 -0.000000225 -0.000000110 19 6 -0.000000402 -0.000001335 -0.000000791 20 6 -0.000000216 -0.000000544 -0.000000405 21 6 -0.000000198 -0.000000738 -0.000000381 22 6 -0.000000315 -0.000001040 -0.000000519 23 6 -0.000000255 -0.000001191 -0.000000602 24 6 -0.000000341 -0.000000893 -0.000000600 25 6 -0.000000348 -0.000000590 -0.000000503 26 6 0.000000019 0.000000596 0.000000088 27 6 0.000000020 0.000000493 0.000000144 28 6 0.000000042 0.000000702 0.000000200 29 6 0.000000184 0.000000982 0.000000293 30 6 0.000000157 0.000000998 0.000000544 31 6 0.000000068 0.000000745 0.000000456 32 1 0.000000446 -0.000000638 0.000000497 33 1 0.000000493 0.000000325 0.000000663 34 1 -0.000000074 -0.000000075 -0.000000063 35 1 0.000000043 0.000000638 0.000000113 36 1 -0.000000141 -0.000000200 -0.000000204 37 1 -0.000000101 -0.000000744 -0.000000270 38 1 -0.000000244 -0.000001218 -0.000000492 39 1 -0.000000410 -0.000000964 -0.000000732 40 1 -0.000000285 -0.000000464 -0.000000495 41 1 -0.000000111 0.000000347 -0.000000027 42 1 0.000000162 0.000001149 0.000000369 43 1 0.000000271 0.000001196 0.000000561 44 1 0.000000326 0.000000328 0.000000500 45 1 0.000000240 -0.000000049 0.000000278 46 1 -0.000000318 0.000000453 -0.000000333 47 1 -0.000000317 0.000000704 -0.000000293 48 1 -0.000000230 0.000000786 -0.000000169 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001679 RMS 0.000000498 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000338 RMS 0.000000056 Search for a local minimum. Step number 30 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 30 DE= 1.59D-11 DEPred=-1.88D-11 R=-8.46D-01 Trust test=-8.46D-01 RLast= 1.04D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 -1 0 0 -1 0 0 0 0 0 0 0 0 0 1 0 0 ITU= 1 1 -1 1 -1 1 -1 -1 1 0 Eigenvalues --- 0.00215 0.00258 0.00307 0.00393 0.00594 Eigenvalues --- 0.00799 0.00938 0.01224 0.01405 0.01623 Eigenvalues --- 0.01793 0.01887 0.02047 0.02066 0.02070 Eigenvalues --- 0.02129 0.02139 0.02170 0.02178 0.02182 Eigenvalues --- 0.02187 0.02202 0.02211 0.02215 0.02229 Eigenvalues --- 0.02236 0.02254 0.02262 0.02302 0.02409 Eigenvalues --- 0.02448 0.02490 0.03090 0.04545 0.04667 Eigenvalues --- 0.04812 0.05059 0.05449 0.05544 0.05589 Eigenvalues --- 0.05792 0.05959 0.06056 0.06646 0.07092 Eigenvalues --- 0.07363 0.08459 0.08561 0.09764 0.12639 Eigenvalues --- 0.15036 0.15476 0.15792 0.15876 0.15941 Eigenvalues --- 0.15998 0.16000 0.16001 0.16005 0.16011 Eigenvalues --- 0.16020 0.16054 0.16138 0.16891 0.18391 Eigenvalues --- 0.18996 0.19407 0.20599 0.22016 0.22083 Eigenvalues --- 0.22481 0.22914 0.23097 0.23354 0.23834 Eigenvalues --- 0.24150 0.24455 0.24684 0.24902 0.24981 Eigenvalues --- 0.25070 0.25264 0.25782 0.25901 0.26632 Eigenvalues --- 0.27389 0.27896 0.29261 0.29456 0.30769 Eigenvalues --- 0.32083 0.33523 0.34429 0.34458 0.34543 Eigenvalues --- 0.34632 0.34644 0.34781 0.34859 0.35331 Eigenvalues --- 0.35414 0.35451 0.35482 0.35493 0.35497 Eigenvalues --- 0.35678 0.35875 0.35969 0.36447 0.36947 Eigenvalues --- 0.39443 0.40340 0.40874 0.41774 0.42306 Eigenvalues --- 0.42860 0.43818 0.45363 0.45647 0.46585 Eigenvalues --- 0.46674 0.46805 0.46934 0.47491 0.47541 Eigenvalues --- 0.47976 0.48194 0.49361 0.51300 0.52117 Eigenvalues --- 0.52668 0.53822 0.54549 0.56467 0.59171 Eigenvalues --- 0.62786 0.67781 1.25935 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 30 29 28 27 26 25 24 23 22 21 RFO step: Lambda=-4.10186509D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.15204065D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002182 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28399 -0.00000 0.00000 -0.00000 -0.00000 3.28399 R2 3.24078 -0.00000 0.00000 -0.00000 -0.00000 3.24078 R3 2.56040 -0.00000 0.00000 -0.00000 -0.00000 2.56039 R4 2.54003 0.00000 0.00000 0.00000 0.00000 2.54003 R5 2.65202 0.00000 0.00000 0.00000 0.00000 2.65202 R6 1.84701 0.00000 0.00000 -0.00000 -0.00000 1.84701 R7 2.55187 -0.00000 0.00000 -0.00000 -0.00000 2.55187 R8 2.54375 0.00000 0.00000 0.00000 0.00000 2.54376 R9 2.73198 -0.00000 0.00000 0.00000 0.00000 2.73198 R10 2.49770 -0.00000 0.00000 -0.00000 -0.00000 2.49770 R11 2.56659 -0.00000 0.00000 -0.00000 -0.00000 2.56659 R12 2.49785 0.00000 0.00000 0.00000 0.00000 2.49786 R13 2.46561 0.00000 0.00000 0.00000 0.00000 2.46561 R14 2.60519 0.00000 0.00000 0.00000 0.00000 2.60519 R15 2.19787 -0.00000 0.00000 0.00000 0.00000 2.19787 R16 2.04441 -0.00000 0.00000 -0.00000 -0.00000 2.04441 R17 2.04293 0.00000 0.00000 0.00000 0.00000 2.04293 R18 2.93706 0.00000 0.00000 0.00000 0.00000 2.93706 R19 2.06209 0.00000 0.00000 0.00000 0.00000 2.06209 R20 2.06233 -0.00000 0.00000 -0.00000 -0.00000 2.06233 R21 2.95973 -0.00000 0.00000 -0.00000 -0.00000 2.95973 R22 2.88182 0.00000 0.00000 -0.00000 -0.00000 2.88182 R23 2.89967 -0.00000 0.00000 -0.00000 -0.00000 2.89967 R24 2.84265 0.00000 0.00000 0.00000 0.00000 2.84265 R25 2.06638 0.00000 0.00000 0.00000 0.00000 2.06638 R26 2.06435 0.00000 0.00000 0.00000 0.00000 2.06435 R27 2.06555 -0.00000 0.00000 -0.00000 -0.00000 2.06555 R28 2.06492 0.00000 0.00000 0.00000 0.00000 2.06492 R29 2.59246 -0.00000 0.00000 0.00000 0.00000 2.59246 R30 2.04197 -0.00000 0.00000 -0.00000 -0.00000 2.04197 R31 2.77702 -0.00000 0.00000 -0.00000 -0.00000 2.77702 R32 2.70086 -0.00000 0.00000 -0.00000 -0.00000 2.70086 R33 2.65142 -0.00000 0.00000 0.00000 0.00000 2.65142 R34 2.65026 -0.00000 0.00000 -0.00000 -0.00000 2.65026 R35 2.61765 -0.00000 0.00000 -0.00000 -0.00000 2.61765 R36 2.05050 -0.00000 0.00000 -0.00000 -0.00000 2.05050 R37 2.65080 0.00000 0.00000 0.00000 0.00000 2.65080 R38 2.04971 0.00000 0.00000 0.00000 0.00000 2.04971 R39 2.64891 0.00000 0.00000 -0.00000 -0.00000 2.64891 R40 2.61958 0.00000 0.00000 0.00000 0.00000 2.61958 R41 2.04993 0.00000 0.00000 0.00000 0.00000 2.04993 R42 2.04882 0.00000 0.00000 -0.00000 -0.00000 2.04882 R43 2.63789 -0.00000 0.00000 -0.00000 -0.00000 2.63789 R44 2.63943 -0.00000 0.00000 -0.00000 -0.00000 2.63943 R45 2.62049 0.00000 0.00000 0.00000 0.00000 2.62049 R46 2.04610 -0.00000 0.00000 -0.00000 -0.00000 2.04610 R47 2.61997 0.00000 0.00000 0.00000 0.00000 2.61997 R48 2.62934 0.00000 0.00000 0.00000 0.00000 2.62934 R49 2.04877 0.00000 0.00000 0.00000 0.00000 2.04877 R50 2.61846 -0.00000 0.00000 -0.00000 -0.00000 2.61846 R51 2.04931 0.00000 0.00000 0.00000 0.00000 2.04931 A1 1.56409 0.00000 0.00000 0.00000 0.00000 1.56409 A2 1.85758 0.00000 0.00000 0.00000 0.00000 1.85758 A3 1.91338 -0.00000 0.00000 -0.00000 -0.00000 1.91338 A4 2.11061 -0.00000 0.00000 -0.00000 -0.00000 2.11061 A5 2.25878 0.00000 0.00000 0.00000 0.00000 2.25878 A6 1.78733 0.00000 0.00000 0.00000 0.00000 1.78734 A7 1.78476 -0.00000 0.00000 0.00000 0.00000 1.78476 A8 1.96107 -0.00000 0.00000 0.00000 0.00000 1.96107 A9 2.01072 0.00000 0.00000 -0.00000 -0.00000 2.01072 A10 2.12132 -0.00000 0.00000 -0.00000 -0.00000 2.12132 A11 2.15113 -0.00000 0.00000 0.00000 0.00000 2.15113 A12 1.92858 -0.00000 0.00000 -0.00000 -0.00000 1.92858 A13 2.14607 0.00000 0.00000 0.00000 0.00000 2.14607 A14 2.20848 -0.00000 0.00000 0.00000 0.00000 2.20848 A15 1.96939 -0.00000 0.00000 -0.00000 -0.00000 1.96939 A16 1.89858 0.00000 0.00000 0.00000 0.00000 1.89858 A17 1.85784 -0.00000 0.00000 -0.00000 -0.00000 1.85784 A18 1.92835 -0.00000 0.00000 0.00000 0.00000 1.92835 A19 1.91199 0.00000 0.00000 -0.00000 -0.00000 1.91199 A20 1.89515 -0.00000 0.00000 0.00000 0.00000 1.89515 A21 1.91794 0.00000 0.00000 -0.00000 -0.00000 1.91794 A22 1.92584 -0.00000 0.00000 0.00000 0.00000 1.92584 A23 1.87164 0.00000 0.00000 0.00000 0.00000 1.87165 A24 1.90699 0.00000 0.00000 -0.00000 -0.00000 1.90699 A25 1.91502 -0.00000 0.00000 -0.00000 -0.00000 1.91502 A26 1.92623 -0.00000 0.00000 -0.00000 -0.00000 1.92622 A27 1.94689 -0.00000 0.00000 -0.00000 -0.00000 1.94689 A28 1.92833 0.00000 0.00000 0.00000 0.00000 1.92833 A29 1.88421 -0.00000 0.00000 -0.00000 -0.00000 1.88421 A30 1.91082 -0.00000 0.00000 -0.00000 -0.00000 1.91082 A31 1.90224 0.00000 0.00000 -0.00000 -0.00000 1.90224 A32 1.89015 -0.00000 0.00000 0.00000 0.00000 1.89015 A33 1.92431 -0.00000 0.00000 -0.00000 -0.00000 1.92431 A34 1.92629 0.00000 0.00000 -0.00000 -0.00000 1.92629 A35 1.93095 0.00000 0.00000 0.00000 0.00000 1.93096 A36 1.89643 0.00000 0.00000 -0.00000 -0.00000 1.89643 A37 1.89567 0.00000 0.00000 0.00000 0.00000 1.89567 A38 1.88930 -0.00000 0.00000 0.00000 0.00000 1.88930 A39 1.98177 -0.00000 0.00000 -0.00000 -0.00000 1.98177 A40 2.14274 0.00000 0.00000 -0.00000 -0.00000 2.14274 A41 2.15838 -0.00000 0.00000 0.00000 0.00000 2.15838 A42 1.92822 -0.00000 0.00000 -0.00000 -0.00000 1.92822 A43 2.10590 0.00000 0.00000 -0.00000 -0.00000 2.10590 A44 2.24879 0.00000 0.00000 0.00000 0.00000 2.24879 A45 1.98955 0.00000 0.00000 -0.00000 -0.00000 1.98955 A46 2.08861 -0.00000 0.00000 -0.00000 -0.00000 2.08860 A47 2.20493 0.00000 0.00000 0.00000 0.00000 2.20493 A48 2.11548 0.00000 0.00000 0.00000 0.00000 2.11548 A49 2.09345 -0.00000 0.00000 0.00000 0.00000 2.09345 A50 2.07426 0.00000 0.00000 -0.00000 -0.00000 2.07426 A51 2.10897 -0.00000 0.00000 0.00000 0.00000 2.10897 A52 2.09847 0.00000 0.00000 0.00000 0.00000 2.09847 A53 2.07560 -0.00000 0.00000 -0.00000 -0.00000 2.07560 A54 2.09063 0.00000 0.00000 0.00000 0.00000 2.09063 A55 2.09951 -0.00000 0.00000 -0.00000 -0.00000 2.09951 A56 2.09301 0.00000 0.00000 0.00000 0.00000 2.09301 A57 2.09417 0.00000 0.00000 -0.00000 -0.00000 2.09417 A58 2.09597 -0.00000 0.00000 0.00000 0.00000 2.09597 A59 2.09304 -0.00000 0.00000 -0.00000 -0.00000 2.09304 A60 2.09057 -0.00000 0.00000 0.00000 0.00000 2.09057 A61 2.09303 0.00000 0.00000 0.00000 0.00000 2.09303 A62 2.09958 -0.00000 0.00000 -0.00000 -0.00000 2.09958 A63 2.10886 -0.00000 0.00000 0.00000 0.00000 2.10886 A64 2.08274 0.00000 0.00000 0.00000 0.00000 2.08274 A65 2.09156 -0.00000 0.00000 -0.00000 -0.00000 2.09156 A66 2.09976 0.00000 0.00000 0.00000 0.00000 2.09976 A67 2.14152 -0.00000 0.00000 -0.00000 -0.00000 2.14152 A68 2.04182 0.00000 0.00000 0.00000 0.00000 2.04182 A69 2.09510 -0.00000 0.00000 -0.00000 -0.00000 2.09510 A70 2.08655 -0.00000 0.00000 0.00000 0.00000 2.08655 A71 2.10154 0.00000 0.00000 0.00000 0.00000 2.10154 A72 2.07013 0.00000 0.00000 0.00000 0.00000 2.07013 A73 2.07623 -0.00000 0.00000 0.00000 0.00000 2.07623 A74 2.13682 -0.00000 0.00000 -0.00000 -0.00000 2.13682 A75 2.06226 -0.00000 0.00000 0.00000 0.00000 2.06226 A76 2.10090 0.00000 0.00000 0.00000 0.00000 2.10090 A77 2.12003 0.00000 0.00000 -0.00000 -0.00000 2.12003 A78 2.08259 -0.00000 0.00000 -0.00000 -0.00000 2.08259 A79 2.11945 0.00000 0.00000 -0.00000 -0.00000 2.11945 A80 2.08114 0.00000 0.00000 0.00000 0.00000 2.08114 A81 2.08334 -0.00000 0.00000 -0.00000 -0.00000 2.08334 A82 2.05206 0.00000 0.00000 0.00000 0.00000 2.05206 A83 2.14778 0.00000 0.00000 0.00000 0.00000 2.14778 A84 3.14103 -0.00000 0.00000 -0.00000 -0.00000 3.14103 A85 3.14245 0.00000 0.00000 0.00000 0.00000 3.14245 D1 0.00082 -0.00000 0.00000 -0.00000 -0.00000 0.00082 D2 3.11687 -0.00000 0.00000 -0.00000 -0.00000 3.11686 D3 0.00676 0.00000 0.00000 0.00000 0.00000 0.00676 D4 -3.11186 0.00000 0.00000 -0.00000 -0.00000 -3.11186 D5 1.27052 0.00000 0.00000 0.00000 0.00000 1.27053 D6 -0.83348 -0.00000 0.00000 0.00000 0.00000 -0.83348 D7 -2.93207 0.00000 0.00000 0.00000 0.00000 -2.93207 D8 0.00186 -0.00000 0.00000 0.00000 0.00000 0.00187 D9 3.11518 -0.00000 0.00000 -0.00000 -0.00000 3.11518 D10 -0.00285 0.00000 0.00000 -0.00000 -0.00000 -0.00285 D11 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0.00000 0.00000 0.00106 D121 3.13882 -0.00000 0.00000 0.00000 0.00000 3.13882 D122 -0.00061 0.00000 0.00000 0.00000 0.00000 -0.00061 D123 -0.00349 -0.00000 0.00000 0.00000 0.00000 -0.00349 D124 3.14026 0.00000 0.00000 0.00000 0.00000 3.14026 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000115 0.000006 NO RMS Displacement 0.000022 0.000004 NO Predicted change in Energy=-1.115364D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965004 7.977806 6.696179 2 9 0 -2.000555 10.814036 2.790449 3 9 0 2.384583 9.355869 -0.047439 4 8 0 1.084287 8.430111 4.473324 5 7 0 1.112237 11.209732 5.093613 6 7 0 2.117106 10.937282 5.953596 7 7 0 2.694611 12.634663 4.573020 8 7 0 -0.488042 7.380434 6.491701 9 7 0 3.764723 4.202465 11.976113 10 6 0 3.038856 11.816498 5.601009 11 6 0 1.474431 12.219239 4.280170 12 6 0 -0.110567 10.438705 5.111380 13 6 0 -0.053998 9.196428 4.179092 14 6 0 -1.351651 8.342120 4.377333 15 6 0 -1.365907 7.116381 3.454371 16 6 0 -1.473549 7.894175 5.808173 17 6 0 -2.183210 7.277919 8.052647 18 6 0 -0.863214 7.031637 7.771604 19 6 0 2.980867 4.684903 11.265098 20 6 0 0.124511 6.436285 8.682370 21 6 0 -0.109848 6.366550 10.063973 22 6 0 0.820454 5.791089 10.913778 23 6 0 2.016712 5.277021 10.391877 24 6 0 2.266435 5.348604 9.014414 25 6 0 1.326452 5.923450 8.173225 26 6 0 0.067773 9.647529 2.727444 27 6 0 1.184453 9.289981 1.969981 28 6 0 1.297006 9.716444 0.655294 29 6 0 0.330559 10.498855 0.042110 30 6 0 -0.788116 10.862853 0.785096 31 6 0 -0.898401 10.436319 2.098821 32 1 0 3.991812 11.872390 6.110088 33 1 0 0.826399 12.616661 3.511521 34 1 0 0.907647 7.989450 5.327674 35 1 0 -2.211411 8.975233 4.141369 36 1 0 -2.733405 7.070020 8.959111 37 1 0 -1.019846 6.780932 10.485376 38 1 0 0.631556 5.744491 11.980848 39 1 0 3.191777 4.951548 8.610891 40 1 0 1.515274 5.972382 7.106725 41 1 0 1.959304 8.679498 2.416371 42 1 0 0.452543 10.813413 -0.988220 43 1 0 -1.576574 11.472909 0.358252 44 1 0 -0.940307 11.089430 4.830613 45 1 0 -0.256498 10.114581 6.143204 46 1 0 -0.483926 6.497377 3.634080 47 1 0 -2.259253 6.513445 3.636413 48 1 0 -1.368445 7.423870 2.405822 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.922305 0.000000 3 F 8.717426 5.423033 0.000000 4 O 4.641382 4.246341 4.794277 0.000000 5 N 5.444030 3.892379 5.611246 2.848127 0.000000 6 N 5.927712 5.193825 6.211669 3.089308 1.350393 7 N 7.630555 5.341986 5.674085 4.503480 2.192111 8 N 2.556170 5.270349 7.410443 2.765482 4.379392 9 N 9.349873 12.701484 13.154017 9.019399 10.173803 10 C 7.209805 5.856606 6.195783 4.069352 2.082660 11 C 6.598139 4.033533 5.268345 3.814054 1.346097 12 C 4.088450 3.016562 5.831957 2.422651 1.445700 13 C 4.036672 2.886879 4.882178 1.403391 2.499969 14 C 2.848276 3.008263 5.879263 2.439416 3.847986 15 C 3.715977 3.810016 5.598585 2.961014 5.058047 16 C 1.737810 4.232019 7.163095 2.934549 4.264951 17 C 1.714949 6.342571 9.528589 4.981530 5.922416 18 C 2.543481 6.357042 8.779958 4.077639 5.341396 19 C 8.189727 11.584494 12.253448 7.984472 9.173462 20 C 3.983259 7.641685 9.478474 4.755269 6.053146 21 C 4.700010 8.732643 10.835076 6.077795 7.046586 22 C 6.074502 9.958743 11.631958 6.965163 7.957459 23 C 6.765347 10.226371 11.213904 6.770573 8.005419 24 C 6.297211 9.317504 9.909052 5.613791 7.145465 25 C 4.981831 7.997567 8.971090 4.475630 6.121657 26 C 5.266552 2.375433 3.626658 2.358709 3.021612 27 C 6.424698 3.624939 2.348326 2.648799 3.667116 28 C 7.594727 4.078909 1.344125 4.034508 4.686440 29 C 7.841750 3.617567 2.352329 4.948077 5.160819 30 C 6.928437 2.343893 3.609727 4.798661 4.721757 31 C 5.608104 1.354903 4.068389 3.687030 3.689121 32 H 7.994284 6.931708 6.843332 4.793952 3.124786 33 H 6.784966 3.429442 5.072169 4.303344 2.136391 34 H 4.107355 4.782618 5.739362 0.977393 3.235252 35 H 2.844260 2.291428 6.230100 3.356930 4.116599 36 H 2.449200 7.253076 10.608339 6.045404 6.846039 37 H 4.424270 8.742976 11.364886 6.579661 7.295969 38 H 6.771313 10.820893 12.680491 7.986266 8.805335 39 H 7.122522 9.757388 9.747630 5.801843 7.473995 40 H 4.925766 7.377866 7.961517 3.627807 5.625380 41 H 6.561854 4.514052 2.590116 2.249201 3.779845 42 H 8.875263 4.505112 2.596591 5.992303 6.130331 43 H 7.369721 2.555280 4.509679 5.768242 5.451844 44 H 4.154749 2.315650 6.152684 3.361341 2.072819 45 H 3.493937 3.843427 6.773110 2.724636 2.043143 46 H 4.209972 4.652464 5.472924 2.626611 5.185003 47 H 3.464766 4.390633 6.573838 3.943766 5.962004 48 H 4.611183 3.469975 4.882246 3.361991 5.264101 6 7 8 9 10 6 N 0.000000 7 N 2.262875 0.000000 8 N 4.441568 6.435646 0.000000 9 N 9.183851 11.271774 7.633104 0.000000 10 C 1.321727 1.358182 5.736812 9.957025 0.000000 11 C 2.203814 1.321808 5.670644 11.346437 2.086681 12 C 2.433194 3.602928 3.376506 10.051523 3.472307 13 C 3.300473 4.419444 2.972270 10.015779 4.295620 14 C 4.609961 5.902241 2.478147 10.052635 5.731076 15 C 5.742542 6.941946 3.172655 10.365054 6.789778 16 C 4.708976 6.432060 1.304747 8.894476 5.982419 17 C 6.024091 8.037142 2.306655 7.760793 7.340245 18 C 5.238465 7.367696 1.378609 6.862937 6.544656 19 C 8.249266 10.395410 6.487260 1.163064 9.107411 20 C 5.628110 7.868422 2.462858 5.393499 6.850904 21 C 6.538051 8.792315 3.732575 4.832375 7.715849 22 C 7.264160 9.515892 4.877802 3.510128 8.333810 23 C 7.193537 9.404974 5.090139 2.592299 8.170799 24 C 6.373714 8.543768 4.252006 3.511433 7.354021 25 C 5.539892 7.737811 2.871013 4.834140 6.654070 26 C 4.033768 4.385134 4.429254 11.351390 4.667884 27 C 4.410514 4.499254 5.185515 11.517955 4.796505 28 C 5.498637 5.081129 6.535058 12.831778 5.648395 29 C 6.191093 5.538913 7.210539 13.923305 6.322374 30 C 5.929523 5.442156 6.691982 13.795940 6.224802 31 C 4.919709 4.885090 5.366956 12.576428 5.447220 32 H 2.100819 2.150900 6.355502 9.658653 1.081856 33 H 3.232641 2.148794 6.166628 12.291532 3.146614 34 H 3.247196 5.033959 1.916718 8.167367 4.388970 35 H 5.086242 6.135699 3.322265 10.948822 6.145619 36 H 6.893206 8.925604 3.350541 7.716918 8.192978 37 H 6.903097 9.111494 4.073286 5.635857 8.104754 38 H 8.093189 10.325047 5.836142 3.492077 9.130538 39 H 6.636652 8.693782 4.891986 3.494869 7.497354 40 H 5.132460 7.224714 2.524706 5.648324 6.224322 41 H 4.199339 4.564552 4.928020 10.709436 4.598708 42 H 7.139673 6.266674 8.283675 14.924782 7.149345 43 H 6.725923 6.112033 7.453351 14.709299 6.993335 44 H 3.260677 3.958122 4.089060 10.982976 4.117751 45 H 2.519283 4.186327 2.765977 9.227468 3.748314 46 H 5.644313 6.975025 2.990953 9.638835 6.676215 47 H 6.640195 7.930151 3.470090 10.544169 7.749320 48 H 6.089321 6.953958 4.179881 11.327724 6.994905 11 12 13 14 15 11 C 0.000000 12 C 2.524565 0.000000 13 C 3.388760 1.554223 0.000000 14 C 4.798774 2.544559 1.566220 0.000000 15 C 5.898188 3.919106 2.563772 1.534438 0.000000 16 C 5.452666 2.969491 2.522874 1.504267 2.481317 17 C 7.212944 4.789308 4.818573 3.915603 4.673138 18 C 6.675770 4.387639 4.271684 3.671105 4.347227 19 C 10.383871 8.973932 8.931727 8.921169 9.263584 20 C 7.392172 5.369041 5.284862 4.934026 5.478673 21 C 8.379515 6.411756 6.530172 6.146773 6.769547 22 C 9.260322 7.492327 7.597170 7.345129 7.885387 23 C 9.265064 7.684526 7.632056 7.544232 7.934377 24 C 8.381286 6.840536 6.600795 6.599560 6.872628 25 C 7.403697 5.641582 5.345197 5.237461 5.562325 26 C 3.317128 2.518118 1.524993 2.537911 2.998428 27 C 3.741873 3.586786 2.534302 3.622928 3.665008 28 C 4.408536 4.728596 3.809564 4.770505 4.656851 29 C 4.714798 5.088782 4.354173 5.125962 5.095356 30 C 4.378863 4.399512 3.851637 4.424458 4.636262 31 C 3.683398 3.113872 2.564737 3.127734 3.616361 32 H 3.131471 4.458967 5.220928 6.634595 7.640524 33 H 1.081069 2.860235 3.594265 4.874960 5.921364 34 H 4.394271 2.661276 1.923745 2.476278 3.072549 35 H 4.912054 2.737922 2.169051 1.093480 2.154570 36 H 8.130979 5.747378 5.877875 4.951785 5.672246 37 H 8.619814 6.563987 6.821782 6.313129 7.047505 38 H 10.096199 8.353202 8.558811 8.276124 8.864127 39 H 8.632714 7.298010 6.942255 7.075432 7.214478 40 H 6.856698 5.154882 4.629052 4.613513 4.790577 41 H 4.029716 3.826519 2.725396 3.862851 3.818089 42 H 5.547661 6.136988 5.438046 6.176696 6.058996 43 H 5.024647 5.080450 4.701002 5.099553 5.348800 44 H 2.722208 1.091211 2.189402 2.814673 4.226145 45 H 3.300999 1.091336 2.177555 2.731168 4.177298 46 H 6.082129 4.225621 2.786890 2.169896 1.092406 47 H 6.849153 4.711692 3.515117 2.171809 1.093040 48 H 5.881385 4.241642 2.830940 2.174930 1.092708 16 17 18 19 20 16 C 0.000000 17 C 2.433321 0.000000 18 C 2.229695 1.371871 0.000000 19 C 7.740755 6.611450 5.699879 0.000000 20 C 3.597256 2.535839 1.469538 4.230436 0.000000 21 C 4.722833 3.029002 2.502970 3.717951 1.403073 22 C 5.979350 4.406670 3.774515 2.452439 2.424829 23 C 6.327856 5.207201 4.270654 1.429236 2.801202 24 C 5.545033 4.944349 3.764555 2.452854 2.425106 25 C 4.161398 3.763888 2.486768 3.718974 1.402459 26 C 3.865336 6.248181 5.757880 10.295889 6.765831 27 C 4.872881 7.237981 6.553768 10.527728 7.370429 28 C 6.127708 8.531069 7.906744 11.862535 8.750322 29 C 6.579259 8.992339 8.555218 12.914396 9.549923 30 C 5.874876 8.222854 7.968384 12.735884 9.099139 31 C 4.533496 6.861069 6.616159 11.495571 7.771084 32 H 6.766648 7.938111 7.054417 8.902590 7.150098 33 H 5.732909 7.627695 7.224651 11.299224 8.088719 34 H 2.431060 4.181525 3.166409 7.104315 3.778838 35 H 2.119283 4.263773 4.332875 9.803785 5.702936 36 H 3.492117 1.080562 2.215685 6.607516 2.940389 37 H 4.829222 2.742004 2.729826 4.583341 2.163138 38 H 6.866915 5.070017 4.648529 2.674750 3.408171 39 H 6.187047 5.883378 4.634019 2.675892 3.408471 40 H 3.783199 4.034598 2.687246 4.593216 2.152228 41 H 4.889329 7.133894 6.273800 9.762190 6.903710 42 H 7.643478 10.059036 9.631592 13.931794 10.620131 43 H 6.520705 8.784626 8.671306 13.631089 9.876852 44 H 3.383730 5.143338 5.012091 9.889195 6.133648 45 H 2.554147 3.924900 3.538973 8.136077 4.485800 46 H 2.767143 4.797973 4.189080 8.574514 5.085190 47 H 2.690778 4.482558 4.395140 9.433942 5.581216 48 H 3.436310 5.707169 5.403769 10.242326 6.526814 21 22 23 24 25 21 C 0.000000 22 C 1.385203 0.000000 23 C 2.411816 1.402741 0.000000 24 C 2.790074 2.427805 1.401745 0.000000 25 C 2.415414 2.790015 2.411793 1.386223 0.000000 26 C 8.038721 9.080459 9.035665 7.927223 6.716367 27 C 8.702550 9.610737 9.366154 8.144272 7.059315 28 C 10.085845 10.994181 10.725087 9.481176 8.420627 29 C 10.849315 11.857328 11.714450 10.524967 9.383025 30 C 10.333167 11.441175 11.461187 10.366238 9.135291 31 C 8.979336 10.111187 10.192694 9.150216 7.887607 32 H 7.922822 8.373481 8.107628 7.346552 6.837439 33 H 9.103574 10.068857 10.130472 9.229311 8.171941 34 H 5.108976 6.003746 5.850936 4.734176 3.541316 35 H 6.804339 8.074435 8.403728 7.546529 6.171363 36 H 2.932343 4.252799 5.275535 5.288168 4.291233 37 H 1.085076 2.133078 3.389864 3.874911 3.403885 38 H 2.147335 1.084662 2.159171 3.410175 3.874649 39 H 3.874843 3.410468 2.158383 1.084778 2.148391 40 H 3.397309 3.874183 3.395171 2.143039 1.084191 41 H 8.253298 9.046868 8.671150 7.397523 6.413865 42 H 11.926519 12.923493 12.751662 11.541535 10.421494 43 H 11.064682 12.224891 12.327788 11.278517 10.014882 44 H 7.098120 8.256973 8.570631 7.793874 6.557332 45 H 5.426018 6.527694 6.827935 6.109302 4.918567 46 H 6.442094 7.429284 7.308233 6.150785 4.920437 47 H 6.779015 7.935140 8.090050 7.124717 5.812748 48 H 7.832577 8.935467 8.935621 7.822568 6.540388 26 27 28 29 30 26 C 0.000000 27 C 1.395911 0.000000 28 C 2.410304 1.386701 0.000000 29 C 2.829280 2.430473 1.386428 0.000000 30 C 2.445868 2.787276 2.383030 1.391386 0.000000 31 C 1.396727 2.380961 2.724299 2.396730 1.385629 32 H 5.638295 5.629440 6.454832 7.218845 7.226508 33 H 3.163231 3.683931 4.097653 4.094847 3.621587 34 H 3.196219 3.611385 4.996523 5.879398 5.636228 35 H 2.765112 4.043004 5.001110 5.058355 4.105295 36 H 7.302317 8.314191 9.602143 10.032830 9.218691 37 H 8.341811 9.146924 10.517393 11.167289 10.526691 38 H 10.058681 10.634550 12.020292 12.854106 12.391851 39 H 8.150252 8.182484 9.464984 10.601094 10.584240 40 H 5.897464 6.123892 7.462346 8.473564 8.317771 41 H 2.147496 1.082750 2.148322 3.405875 3.869937 42 H 3.913246 3.406977 2.148860 1.084163 2.164793 43 H 3.413056 3.871190 3.380956 2.164689 1.084449 44 H 2.742011 3.991972 4.931932 4.989353 4.054714 45 H 3.462760 4.491336 5.717433 6.141307 5.436161 46 H 3.324127 3.653949 4.733632 5.438516 5.221745 47 H 4.007961 4.727076 5.638550 5.958995 5.404775 48 H 2.666612 3.192118 3.927451 4.234298 3.845795 31 32 33 34 35 31 C 0.000000 32 H 6.485888 0.000000 33 H 3.118421 4.162490 0.000000 34 H 4.435591 5.020107 4.971528 0.000000 35 H 2.833861 7.123858 4.783827 3.479599 0.000000 36 H 7.858930 8.741180 8.550653 5.223978 5.207010 37 H 9.149367 8.377519 9.278955 5.637166 6.817713 38 H 11.045745 9.127338 10.908446 7.027147 8.943019 39 H 9.445599 7.402171 9.505396 5.022511 8.084622 40 H 7.129633 6.475850 7.585940 2.757317 5.630154 41 H 3.369531 5.288591 4.240763 3.171408 4.523045 42 H 3.390734 8.002114 4.862010 6.933427 6.065331 43 H 2.136356 8.015617 4.126203 6.557514 4.577485 44 H 2.809092 5.155180 2.682105 3.643060 2.561366 45 H 4.107626 4.597731 3.789304 2.556660 3.021116 46 H 4.247831 7.419812 6.259201 2.651606 3.062893 47 H 4.427758 8.597277 6.840036 3.881779 2.513497 48 H 3.064317 7.889441 5.744997 3.746691 2.475770 36 37 38 39 40 36 H 0.000000 37 H 2.312864 0.000000 38 H 4.712842 2.457188 0.000000 39 H 6.302140 4.959649 4.305822 0.000000 40 H 4.763131 4.300683 4.958827 2.472909 0.000000 41 H 8.210931 8.808447 10.092393 7.334077 5.433697 42 H 11.095615 12.250398 13.925615 11.576174 9.491740 43 H 9.731313 11.175117 13.144403 11.548652 9.238896 44 H 6.034514 7.109559 9.064491 8.308925 6.115125 45 H 4.830502 5.527240 7.346048 6.681093 4.607100 46 H 5.808962 6.878072 8.454565 6.377228 4.041248 47 H 5.372683 6.965342 8.864405 7.543122 5.155858 48 H 6.703277 8.112588 9.924790 8.087700 5.702732 41 42 43 44 45 41 H 0.000000 42 H 4.291289 0.000000 43 H 4.953930 2.522943 0.000000 44 H 4.477062 5.989578 4.533641 0.000000 45 H 4.567113 7.200578 6.087144 1.772236 0.000000 46 H 3.494830 6.393028 6.056471 4.767277 4.408128 47 H 4.896581 6.872466 5.984034 4.909722 4.823195 48 H 3.556772 5.130743 4.542089 4.415795 4.737550 46 47 48 46 H 0.000000 47 H 1.775401 0.000000 48 H 1.774650 1.771091 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2295883 0.0722157 0.0655256 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2350078891 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-53453.chk" B after Tr= -0.000028 -0.000003 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= 40649283. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 1280. Iteration 1 A*A^-1 deviation from orthogonality is 3.45D-15 for 1362 733. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1280. Iteration 1 A^-1*A deviation from orthogonality is 2.08D-15 for 2849 2420. Error on total polarization charges = 0.00935 SCF Done: E(RAPF) = -1794.20712089 A.U. after 4 cycles NFock= 4 Conv=0.38D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000096 0.000000232 0.000000038 2 9 0.000000130 0.000000873 0.000000404 3 9 -0.000000062 0.000000716 0.000000109 4 8 -0.000000025 0.000000197 -0.000000343 5 7 0.000000374 0.000000118 0.000000368 6 7 0.000000420 -0.000000414 0.000000487 7 7 0.000000347 -0.000000114 0.000000531 8 7 -0.000000167 0.000000017 -0.000000207 9 7 -0.000000460 -0.000001622 -0.000000890 10 6 0.000000464 -0.000000534 0.000000552 11 6 0.000000523 0.000000036 0.000000697 12 6 0.000000382 0.000000063 0.000000337 13 6 0.000000093 0.000000435 0.000000184 14 6 -0.000000090 0.000000282 0.000000031 15 6 -0.000000280 0.000000580 -0.000000167 16 6 -0.000000105 0.000000140 -0.000000101 17 6 -0.000000077 -0.000000006 -0.000000279 18 6 -0.000000153 -0.000000370 -0.000000118 19 6 -0.000000325 -0.000001494 -0.000000686 20 6 -0.000000206 -0.000000508 -0.000000413 21 6 -0.000000186 -0.000000769 -0.000000418 22 6 -0.000000190 -0.000001036 -0.000000511 23 6 -0.000000416 -0.000001067 -0.000000611 24 6 -0.000000429 -0.000000891 -0.000000705 25 6 -0.000000241 -0.000000654 -0.000000457 26 6 0.000000235 0.000000449 0.000000283 27 6 0.000000028 0.000000486 0.000000118 28 6 -0.000000006 0.000000752 0.000000152 29 6 0.000000169 0.000000957 0.000000397 30 6 0.000000220 0.000000991 0.000000443 31 6 0.000000196 0.000000837 0.000000212 32 1 0.000000543 -0.000000624 0.000000521 33 1 0.000000572 0.000000262 0.000000790 34 1 -0.000000134 -0.000000136 0.000000080 35 1 0.000000049 0.000000591 0.000000189 36 1 -0.000000099 -0.000000204 -0.000000155 37 1 -0.000000124 -0.000000685 -0.000000264 38 1 -0.000000215 -0.000001201 -0.000000505 39 1 -0.000000423 -0.000000984 -0.000000701 40 1 -0.000000327 -0.000000485 -0.000000482 41 1 -0.000000047 0.000000299 0.000000024 42 1 0.000000156 0.000001126 0.000000437 43 1 0.000000286 0.000001180 0.000000581 44 1 0.000000368 0.000000253 0.000000514 45 1 0.000000229 0.000000013 0.000000338 46 1 -0.000000329 0.000000453 -0.000000348 47 1 -0.000000332 0.000000674 -0.000000310 48 1 -0.000000239 0.000000789 -0.000000148 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001622 RMS 0.000000500 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000373 RMS 0.000000059 Search for a local minimum. Step number 31 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 31 DE= 3.18D-11 DEPred=-1.12D-11 R=-2.85D+00 Trust test=-2.85D+00 RLast= 7.91D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 0 -1 0 0 -1 0 0 0 0 0 0 0 0 0 1 0 ITU= 0 1 1 -1 1 -1 1 -1 -1 1 0 Eigenvalues --- 0.00215 0.00266 0.00301 0.00396 0.00548 Eigenvalues --- 0.00807 0.00944 0.01252 0.01390 0.01624 Eigenvalues --- 0.01793 0.01892 0.02049 0.02066 0.02069 Eigenvalues --- 0.02129 0.02140 0.02171 0.02178 0.02182 Eigenvalues --- 0.02187 0.02202 0.02211 0.02216 0.02229 Eigenvalues --- 0.02236 0.02254 0.02262 0.02302 0.02408 Eigenvalues --- 0.02449 0.02490 0.03111 0.04549 0.04663 Eigenvalues --- 0.04843 0.05062 0.05449 0.05547 0.05588 Eigenvalues --- 0.05785 0.05982 0.06015 0.06650 0.07087 Eigenvalues --- 0.07371 0.08458 0.08538 0.09774 0.12616 Eigenvalues --- 0.14986 0.15461 0.15812 0.15905 0.15944 Eigenvalues --- 0.15998 0.16000 0.16001 0.16005 0.16013 Eigenvalues --- 0.16020 0.16057 0.16139 0.16883 0.18520 Eigenvalues --- 0.19010 0.19374 0.20579 0.22029 0.22044 Eigenvalues --- 0.22542 0.22904 0.23052 0.23344 0.23817 Eigenvalues --- 0.24094 0.24602 0.24685 0.24891 0.24979 Eigenvalues --- 0.25070 0.25209 0.25779 0.25903 0.26888 Eigenvalues --- 0.27354 0.27859 0.29247 0.29443 0.30746 Eigenvalues --- 0.32092 0.33536 0.34436 0.34451 0.34542 Eigenvalues --- 0.34618 0.34656 0.34786 0.34860 0.35332 Eigenvalues --- 0.35414 0.35452 0.35481 0.35494 0.35499 Eigenvalues --- 0.35681 0.35871 0.35968 0.36453 0.36980 Eigenvalues --- 0.39438 0.40384 0.40915 0.41780 0.42306 Eigenvalues --- 0.42864 0.44015 0.45372 0.45526 0.46598 Eigenvalues --- 0.46710 0.46805 0.47044 0.47497 0.47534 Eigenvalues --- 0.47982 0.48214 0.49314 0.51326 0.52228 Eigenvalues --- 0.52497 0.53805 0.54596 0.56396 0.59158 Eigenvalues --- 0.62743 0.67792 1.25947 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 31 30 29 28 27 26 25 24 23 22 RFO step: Lambda=-4.30900902D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.14721761D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002213 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28399 0.00000 0.00000 0.00000 0.00000 3.28399 R2 3.24078 -0.00000 0.00000 0.00000 0.00000 3.24078 R3 2.56039 0.00000 0.00000 0.00000 0.00000 2.56040 R4 2.54003 -0.00000 0.00000 -0.00000 -0.00000 2.54003 R5 2.65202 -0.00000 0.00000 -0.00000 -0.00000 2.65202 R6 1.84701 0.00000 0.00000 0.00000 0.00000 1.84701 R7 2.55187 0.00000 0.00000 0.00000 0.00000 2.55187 R8 2.54376 -0.00000 0.00000 -0.00000 -0.00000 2.54375 R9 2.73198 -0.00000 0.00000 -0.00000 -0.00000 2.73198 R10 2.49770 -0.00000 0.00000 0.00000 0.00000 2.49770 R11 2.56659 0.00000 0.00000 0.00000 0.00000 2.56659 R12 2.49786 -0.00000 0.00000 -0.00000 -0.00000 2.49785 R13 2.46561 -0.00000 0.00000 -0.00000 -0.00000 2.46561 R14 2.60519 -0.00000 0.00000 -0.00000 -0.00000 2.60519 R15 2.19787 -0.00000 0.00000 -0.00000 -0.00000 2.19787 R16 2.04441 0.00000 0.00000 0.00000 0.00000 2.04441 R17 2.04293 -0.00000 0.00000 -0.00000 -0.00000 2.04293 R18 2.93706 0.00000 0.00000 -0.00000 -0.00000 2.93706 R19 2.06209 -0.00000 0.00000 -0.00000 -0.00000 2.06209 R20 2.06233 0.00000 0.00000 0.00000 0.00000 2.06233 R21 2.95973 0.00000 0.00000 0.00000 0.00000 2.95973 R22 2.88182 0.00000 0.00000 -0.00000 -0.00000 2.88182 R23 2.89967 0.00000 0.00000 0.00000 0.00000 2.89967 R24 2.84265 -0.00000 0.00000 -0.00000 -0.00000 2.84265 R25 2.06638 -0.00000 0.00000 -0.00000 -0.00000 2.06638 R26 2.06435 -0.00000 0.00000 -0.00000 -0.00000 2.06435 R27 2.06555 0.00000 0.00000 0.00000 0.00000 2.06555 R28 2.06492 -0.00000 0.00000 -0.00000 -0.00000 2.06492 R29 2.59246 -0.00000 0.00000 -0.00000 -0.00000 2.59246 R30 2.04197 0.00000 0.00000 0.00000 0.00000 2.04197 R31 2.77702 -0.00000 0.00000 -0.00000 -0.00000 2.77702 R32 2.70086 0.00000 0.00000 0.00000 0.00000 2.70086 R33 2.65142 -0.00000 0.00000 -0.00000 -0.00000 2.65142 R34 2.65026 0.00000 0.00000 0.00000 0.00000 2.65026 R35 2.61765 0.00000 0.00000 0.00000 0.00000 2.61765 R36 2.05050 0.00000 0.00000 0.00000 0.00000 2.05050 R37 2.65080 -0.00000 0.00000 -0.00000 -0.00000 2.65080 R38 2.04971 -0.00000 0.00000 0.00000 0.00000 2.04971 R39 2.64891 0.00000 0.00000 0.00000 0.00000 2.64891 R40 2.61958 -0.00000 0.00000 -0.00000 -0.00000 2.61958 R41 2.04993 0.00000 0.00000 -0.00000 -0.00000 2.04993 R42 2.04882 -0.00000 0.00000 0.00000 0.00000 2.04882 R43 2.63789 -0.00000 0.00000 -0.00000 -0.00000 2.63789 R44 2.63943 0.00000 0.00000 0.00000 0.00000 2.63943 R45 2.62049 -0.00000 0.00000 -0.00000 -0.00000 2.62049 R46 2.04610 0.00000 0.00000 0.00000 0.00000 2.04610 R47 2.61997 -0.00000 0.00000 -0.00000 -0.00000 2.61997 R48 2.62934 -0.00000 0.00000 -0.00000 -0.00000 2.62934 R49 2.04877 -0.00000 0.00000 -0.00000 -0.00000 2.04877 R50 2.61846 -0.00000 0.00000 0.00000 0.00000 2.61846 R51 2.04931 -0.00000 0.00000 -0.00000 -0.00000 2.04931 A1 1.56409 -0.00000 0.00000 -0.00000 -0.00000 1.56409 A2 1.85758 -0.00000 0.00000 -0.00000 -0.00000 1.85758 A3 1.91338 0.00000 0.00000 0.00000 0.00000 1.91338 A4 2.11061 0.00000 0.00000 0.00000 0.00000 2.11061 A5 2.25878 -0.00000 0.00000 -0.00000 -0.00000 2.25878 A6 1.78734 -0.00000 0.00000 -0.00000 -0.00000 1.78733 A7 1.78476 0.00000 0.00000 -0.00000 -0.00000 1.78476 A8 1.96107 0.00000 0.00000 -0.00000 -0.00000 1.96107 A9 2.01072 -0.00000 0.00000 0.00000 0.00000 2.01072 A10 2.12132 0.00000 0.00000 0.00000 0.00000 2.12132 A11 2.15113 -0.00000 0.00000 -0.00000 -0.00000 2.15113 A12 1.92858 0.00000 0.00000 0.00000 0.00000 1.92858 A13 2.14607 -0.00000 0.00000 -0.00000 -0.00000 2.14607 A14 2.20848 -0.00000 0.00000 0.00000 0.00000 2.20848 A15 1.96939 0.00000 0.00000 0.00000 0.00000 1.96939 A16 1.89858 -0.00000 0.00000 -0.00000 -0.00000 1.89858 A17 1.85784 -0.00000 0.00000 0.00000 0.00000 1.85784 A18 1.92835 -0.00000 0.00000 -0.00000 -0.00000 1.92835 A19 1.91199 -0.00000 0.00000 0.00000 0.00000 1.91199 A20 1.89515 -0.00000 0.00000 -0.00000 -0.00000 1.89515 A21 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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=-1.096883D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965004 7.977805 6.696177 2 9 0 -2.000554 10.814033 2.790446 3 9 0 2.384598 9.355881 -0.047428 4 8 0 1.084287 8.430106 4.473323 5 7 0 1.112231 11.209733 5.093614 6 7 0 2.117115 10.937276 5.953577 7 7 0 2.694584 12.634687 4.573022 8 7 0 -0.488043 7.380426 6.491697 9 7 0 3.764720 4.202461 11.976113 10 6 0 3.038851 11.816506 5.600991 11 6 0 1.474403 12.219257 4.280184 12 6 0 -0.110568 10.438697 5.111385 13 6 0 -0.053997 9.196424 4.179093 14 6 0 -1.351650 8.342113 4.377330 15 6 0 -1.365903 7.116375 3.454367 16 6 0 -1.473550 7.894167 5.808170 17 6 0 -2.183209 7.277921 8.052647 18 6 0 -0.863214 7.031635 7.771602 19 6 0 2.980864 4.684899 11.265099 20 6 0 0.124511 6.436283 8.682369 21 6 0 -0.109833 6.366582 10.063976 22 6 0 0.820469 5.791120 10.913782 23 6 0 2.016710 5.277017 10.391876 24 6 0 2.266417 5.348567 9.014409 25 6 0 1.326436 5.923414 8.173220 26 6 0 0.067776 9.647530 2.727446 27 6 0 1.184460 9.289985 1.969987 28 6 0 1.297017 9.716452 0.655302 29 6 0 0.330570 10.498862 0.042116 30 6 0 -0.788107 10.862856 0.785098 31 6 0 -0.898397 10.436319 2.098822 32 1 0 3.991815 11.872397 6.110056 33 1 0 0.826356 12.616688 3.511552 34 1 0 0.907647 7.989443 5.327672 35 1 0 -2.211411 8.975225 4.141365 36 1 0 -2.733401 7.070025 8.959113 37 1 0 -1.019817 6.780992 10.485381 38 1 0 0.631583 5.744550 11.980855 39 1 0 3.191747 4.951484 8.610884 40 1 0 1.515246 5.972320 7.106716 41 1 0 1.959310 8.679503 2.416379 42 1 0 0.452559 10.813423 -0.988214 43 1 0 -1.576565 11.472911 0.358252 44 1 0 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6.342571 9.528588 4.981528 5.922410 18 C 2.543481 6.357043 8.779956 4.077637 5.341395 19 C 8.189726 11.584496 12.253443 7.984472 9.173466 20 C 3.983259 7.641686 9.478470 4.755268 6.053146 21 C 4.700011 8.732633 10.835062 6.077784 7.046563 22 C 6.074502 9.958736 11.631945 6.965153 7.957440 23 C 6.765347 10.226373 11.213900 6.770573 8.005422 24 C 6.297210 9.317515 9.909057 5.613802 7.145491 25 C 4.981830 7.997579 8.971097 4.475643 6.121685 26 C 5.266551 2.375434 3.626658 2.358708 3.021608 27 C 6.424698 3.624940 2.348326 2.648796 3.667110 28 C 7.594728 4.078909 1.344125 4.034504 4.686432 29 C 7.841752 3.617567 2.352329 4.948074 5.160810 30 C 6.928438 2.343892 3.609727 4.798660 4.721749 31 C 5.608104 1.354903 4.068389 3.687029 3.689115 32 H 7.994293 6.931699 6.843290 4.793953 3.124786 33 H 6.784945 3.429429 5.072210 4.303370 2.136391 34 H 4.107355 4.782621 5.739358 0.977393 3.235259 35 H 2.844259 2.291432 6.230103 3.356930 4.116600 36 H 2.449200 7.253076 10.608338 6.045402 6.846032 37 H 4.424271 8.742957 11.364865 6.579641 7.295925 38 H 6.771314 10.820880 12.680472 7.986251 8.805302 39 H 7.122521 9.757406 9.747644 5.801863 7.474039 40 H 4.925763 7.377887 7.961535 3.627837 5.625433 41 H 6.561854 4.514053 2.590116 2.249196 3.779840 42 H 8.875265 4.505112 2.596590 5.992300 6.130323 43 H 7.369723 2.555279 4.509679 5.768241 5.451837 44 H 4.154731 2.315660 6.152689 3.361341 2.072818 45 H 3.493933 3.843439 6.773105 2.724634 2.043144 46 H 4.209977 4.652466 5.472929 2.626608 5.185006 47 H 3.464774 4.390636 6.573844 3.943764 5.962005 48 H 4.611187 3.469977 4.882253 3.361989 5.264101 6 7 8 9 10 6 N 0.000000 7 N 2.262876 0.000000 8 N 4.441577 6.435658 0.000000 9 N 9.183860 11.271796 7.633104 0.000000 10 C 1.321727 1.358182 5.736824 9.957045 0.000000 11 C 2.203814 1.321808 5.670651 11.346449 2.086681 12 C 2.433195 3.602927 3.376502 10.051516 3.472307 13 C 3.300467 4.419449 2.972269 10.015777 4.295619 14 C 4.609962 5.902245 2.478146 10.052635 5.731078 15 C 5.742538 6.941953 3.172655 10.365054 6.789778 16 C 4.708983 6.432065 1.304747 8.894475 5.982427 17 C 6.024098 8.037138 2.306654 7.760792 7.340251 18 C 5.238474 7.367702 1.378609 6.862937 6.544667 19 C 8.249275 10.395430 6.487260 1.163064 9.107431 20 C 5.628118 7.868432 2.462858 5.393499 6.850918 21 C 6.538036 8.792296 3.732572 4.832375 7.715836 22 C 7.264148 9.515879 4.877800 3.510128 8.333802 23 C 7.193546 9.404992 5.090139 2.592299 8.170818 24 C 6.373747 8.543816 4.252009 3.511433 7.354068 25 C 5.539928 7.737857 2.871017 4.834140 6.654117 26 C 4.033752 4.385131 4.429253 11.351388 4.667870 27 C 4.410488 4.499255 5.185514 11.517952 4.796485 28 C 5.498608 5.081124 6.535057 12.831774 5.648368 29 C 6.191068 5.538900 7.210539 13.923302 6.322347 30 C 5.929505 5.442140 6.691983 13.795938 6.224780 31 C 4.919696 4.885079 5.366957 12.576428 5.447204 32 H 2.100819 2.150900 6.355517 9.658681 1.081856 33 H 3.232641 2.148794 6.166632 12.291541 3.146614 34 H 3.247197 5.033977 1.916719 8.167366 4.388980 35 H 5.086245 6.135696 3.322264 10.948821 6.145620 36 H 6.893213 8.925597 3.350540 7.716916 8.192983 37 H 6.903064 9.111449 4.073280 5.635858 8.104718 38 H 8.093164 10.325016 5.836138 3.492077 9.130513 39 H 6.636703 8.693855 4.891990 3.494868 7.497424 40 H 5.132520 7.224789 2.524713 5.648324 6.224395 41 H 4.199310 4.564560 4.928018 10.709432 4.598690 42 H 7.139646 6.266659 8.283675 14.924778 7.149315 43 H 6.725907 6.112014 7.453352 14.709298 6.993314 44 H 3.260680 3.958117 4.089051 10.982965 4.117751 45 H 2.519289 4.186327 2.765972 9.227456 3.748317 46 H 5.644308 6.975037 2.990952 9.638835 6.676216 47 H 6.640194 7.930157 3.470090 10.544170 7.749322 48 H 6.089313 6.953962 4.179880 11.327724 6.994901 11 12 13 14 15 11 C 0.000000 12 C 2.524565 0.000000 13 C 3.388768 1.554223 0.000000 14 C 4.798777 2.544560 1.566221 0.000000 15 C 5.898197 3.919107 2.563772 1.534438 0.000000 16 C 5.452667 2.969488 2.522874 1.504266 2.481318 17 C 7.212933 4.789296 4.818569 3.915603 4.673143 18 C 6.675768 4.387630 4.271681 3.671104 4.347228 19 C 10.383882 8.973925 8.931725 8.921169 9.263584 20 C 7.392174 5.369032 5.284859 4.934025 5.478674 21 C 8.379490 6.411729 6.530158 6.146769 6.769552 22 C 9.260302 7.492303 7.597158 7.345126 7.885391 23 C 9.265073 7.684519 7.632054 7.544232 7.934377 24 C 8.381322 6.840546 6.600803 6.599563 6.872624 25 C 7.403733 5.641595 5.345207 5.237464 5.562321 26 C 3.317134 2.518118 1.524993 2.537912 2.998432 27 C 3.741887 3.586784 2.534301 3.622929 3.665012 28 C 4.408546 4.728596 3.809564 4.770507 4.656856 29 C 4.714800 5.088784 4.354173 5.125965 5.095361 30 C 4.378859 4.399515 3.851638 4.424461 4.636266 31 C 3.683394 3.113875 2.564738 3.127737 3.616365 32 H 3.131471 4.458968 5.220925 6.634597 7.640522 33 H 1.081069 2.860234 3.594279 4.874964 5.921378 34 H 4.394289 2.661275 1.923745 2.476278 3.072548 35 H 4.912051 2.737924 2.169052 1.093480 2.154571 36 H 8.130965 5.747366 5.877871 4.951785 5.672251 37 H 8.619764 6.563944 6.821758 6.313121 7.047511 38 H 10.096164 8.353169 8.558794 8.276119 8.864133 39 H 8.632773 7.298033 6.942272 7.075437 7.214471 40 H 6.856762 5.154914 4.629076 4.613519 4.790567 41 H 4.029735 3.826515 2.725395 3.862852 3.818093 42 H 5.547662 6.136990 5.438046 6.176698 6.059001 43 H 5.024638 5.080455 4.701003 5.099555 5.348805 44 H 2.722201 1.091211 2.189401 2.814668 4.226143 45 H 3.300996 1.091336 2.177555 2.731172 4.177300 46 H 6.082142 4.225621 2.786890 2.169896 1.092406 47 H 6.849159 4.711693 3.515118 2.171809 1.093040 48 H 5.881393 4.241644 2.830941 2.174930 1.092708 16 17 18 19 20 16 C 0.000000 17 C 2.433321 0.000000 18 C 2.229695 1.371871 0.000000 19 C 7.740755 6.611449 5.699879 0.000000 20 C 3.597256 2.535838 1.469538 4.230436 0.000000 21 C 4.722830 3.029005 2.502969 3.717952 1.403073 22 C 5.979348 4.406671 3.774514 2.452439 2.424829 23 C 6.327855 5.207200 4.270653 1.429236 2.801201 24 C 5.545034 4.944347 3.764555 2.452854 2.425106 25 C 4.161400 3.763885 2.486768 3.718974 1.402459 26 C 3.865336 6.248179 5.757878 10.295887 6.765828 27 C 4.872881 7.237979 6.553766 10.527725 7.370426 28 C 6.127709 8.531068 7.906742 11.862532 8.750319 29 C 6.579260 8.992339 8.555217 12.914394 9.549921 30 C 5.874878 8.222854 7.968383 12.735883 9.099138 31 C 4.533497 6.861068 6.616158 11.495570 7.771083 32 H 6.766659 7.938123 7.054433 8.902618 7.150117 33 H 5.732907 7.627677 7.224645 11.299233 8.088717 34 H 2.431061 4.181524 3.166408 7.104314 3.778836 35 H 2.119283 4.263773 4.332874 9.803784 5.702935 36 H 3.492117 1.080562 2.215685 6.607513 2.940388 37 H 4.829217 2.742009 2.729825 4.583341 2.163138 38 H 6.866913 5.070020 4.648529 2.674750 3.408171 39 H 6.187050 5.883374 4.634019 2.675892 3.408471 40 H 3.783202 4.034593 2.687245 4.593216 2.152228 41 H 4.889328 7.133892 6.273797 9.762186 6.903706 42 H 7.643479 10.059036 9.631591 13.931791 10.620129 43 H 6.520707 8.784626 8.671306 13.631088 9.876852 44 H 3.383720 5.143318 5.012075 9.889184 6.133633 45 H 2.554147 3.924890 3.538963 8.136065 4.485787 46 H 2.767143 4.797978 4.189083 8.574514 5.085192 47 H 2.690779 4.482566 4.395143 9.433943 5.581219 48 H 3.436310 5.707172 5.403770 10.242326 6.526815 21 22 23 24 25 21 C 0.000000 22 C 1.385203 0.000000 23 C 2.411816 1.402741 0.000000 24 C 2.790074 2.427806 1.401745 0.000000 25 C 2.415414 2.790016 2.411793 1.386223 0.000000 26 C 8.038708 9.080448 9.035663 7.927232 6.716377 27 C 8.702536 9.610724 9.366150 8.144280 7.059324 28 C 10.085832 10.994169 10.725084 9.481183 8.420635 29 C 10.849303 11.857317 11.714447 10.524974 9.383034 30 C 10.333156 11.441165 11.461186 10.366246 9.135301 31 C 8.979325 10.111177 10.192693 9.150225 7.887617 32 H 7.922815 8.373479 8.107654 7.346607 6.837492 33 H 9.103545 10.068834 10.130477 9.229344 8.171973 34 H 5.108965 6.003737 5.850935 4.734186 3.541328 35 H 6.804334 8.074431 8.403727 7.546532 6.171366 36 H 2.932348 4.252801 5.275532 5.288162 4.291226 37 H 1.085076 2.133079 3.389864 3.874911 3.403885 38 H 2.147336 1.084662 2.159171 3.410175 3.874649 39 H 3.874843 3.410468 2.158383 1.084778 2.148391 40 H 3.397309 3.874184 3.395171 2.143039 1.084191 41 H 8.253284 9.046855 8.671146 7.397530 6.413874 42 H 11.926507 12.923482 12.751659 11.541542 10.421502 43 H 11.064672 12.224881 12.327787 11.278526 10.014891 44 H 7.098087 8.256944 8.570619 7.793879 6.557339 45 H 5.425986 6.527666 6.827923 6.109308 4.918576 46 H 6.442100 7.429289 7.308234 6.150779 4.920431 47 H 6.779027 7.935149 8.090051 7.124709 5.812739 48 H 7.832580 8.935470 8.935621 7.822565 6.540384 26 27 28 29 30 26 C 0.000000 27 C 1.395911 0.000000 28 C 2.410304 1.386701 0.000000 29 C 2.829280 2.430473 1.386428 0.000000 30 C 2.445868 2.787276 2.383030 1.391386 0.000000 31 C 1.396727 2.380961 2.724299 2.396730 1.385629 32 H 5.638278 5.629412 6.454796 7.218810 7.226481 33 H 3.163253 3.683967 4.097690 4.094872 3.621598 34 H 3.196218 3.611382 4.996520 5.879397 5.636228 35 H 2.765114 4.043006 5.001112 5.058358 4.105298 36 H 7.302314 8.314189 9.602142 10.032831 9.218691 37 H 8.341789 9.146902 10.517372 11.167269 10.526671 38 H 10.058664 10.634532 12.020274 12.854089 12.391835 39 H 8.150269 8.182500 9.464999 10.601110 10.584257 40 H 5.897486 6.123913 7.462365 8.473584 8.317790 41 H 2.147496 1.082750 2.148322 3.405875 3.869937 42 H 3.913246 3.406977 2.148860 1.084163 2.164793 43 H 3.413056 3.871190 3.380956 2.164689 1.084449 44 H 2.742015 3.991976 4.931938 4.989361 4.054724 45 H 3.462761 4.491333 5.717431 6.141308 5.436167 46 H 3.324130 3.653953 4.733636 5.438520 5.221748 47 H 4.007965 4.727081 5.638555 5.959001 5.404781 48 H 2.666616 3.192123 3.927457 4.234304 3.845800 31 32 33 34 35 31 C 0.000000 32 H 6.485870 0.000000 33 H 3.118428 4.162490 0.000000 34 H 4.435591 5.020115 4.971548 0.000000 35 H 2.833864 7.123859 4.783821 3.479599 0.000000 36 H 7.858929 8.741192 8.550629 5.223977 5.207010 37 H 9.149346 8.377490 9.278900 5.637148 6.817704 38 H 11.045729 9.127320 10.908406 7.027134 8.943013 39 H 9.445616 7.402249 9.505452 5.022528 8.084628 40 H 7.129654 6.475928 7.586000 2.757347 5.630161 41 H 3.369531 5.288564 4.240803 3.171404 4.523046 42 H 3.390734 8.002075 4.862035 6.933425 6.065335 43 H 2.136356 8.015591 4.126204 6.557514 4.577489 44 H 2.809100 5.155182 2.682094 3.643057 2.561363 45 H 4.107632 4.597736 3.789298 2.556655 3.021124 46 H 4.247834 7.419810 6.259222 2.651603 3.062893 47 H 4.427762 8.597278 6.840044 3.881778 2.513497 48 H 3.064321 7.889433 5.745014 3.746689 2.475770 36 37 38 39 40 36 H 0.000000 37 H 2.312878 0.000000 38 H 4.712847 2.457189 0.000000 39 H 6.302132 4.959649 4.305822 0.000000 40 H 4.763122 4.300682 4.958828 2.472910 0.000000 41 H 8.210928 8.808424 10.092375 7.334093 5.433719 42 H 11.095615 12.250378 13.925598 11.576189 9.491758 43 H 9.731314 11.175097 13.144388 11.548668 9.238915 44 H 6.034493 7.109509 9.064451 8.308942 6.115150 45 H 4.830491 5.527192 7.346010 6.681110 4.607128 46 H 5.808967 6.878081 8.454573 6.377219 4.041234 47 H 5.372692 6.965359 8.864419 7.543108 5.155838 48 H 6.703282 8.112592 9.924794 8.087695 5.702725 41 42 43 44 45 41 H 0.000000 42 H 4.291289 0.000000 43 H 4.953930 2.522943 0.000000 44 H 4.477063 5.989587 4.533652 0.000000 45 H 4.567107 7.200580 6.087151 1.772236 0.000000 46 H 3.494834 6.393032 6.056474 4.767274 4.408127 47 H 4.896585 6.872473 5.984039 4.909719 4.823198 48 H 3.556777 5.130749 4.542093 4.415796 4.737553 46 47 48 46 H 0.000000 47 H 1.775401 0.000000 48 H 1.774650 1.771091 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2295883 0.0722156 0.0655257 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2349334132 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-53453.chk" B after Tr= 0.000026 0.000004 -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= 40649283. Iteration 1 A*A^-1 deviation from unit magnitude is 4.11D-15 for 183. Iteration 1 A*A^-1 deviation from orthogonality is 1.85D-15 for 2863 2403. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 183. Iteration 1 A^-1*A deviation from orthogonality is 2.40D-15 for 2863 2403. Error on total polarization charges = 0.00935 SCF Done: E(RAPF) = -1794.20712089 A.U. after 3 cycles NFock= 3 Conv=0.88D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000033 0.000000225 0.000000079 2 9 0.000000393 0.000000748 0.000000511 3 9 0.000000018 0.000000682 0.000000056 4 8 -0.000000006 -0.000000039 0.000000065 5 7 0.000000326 -0.000000157 0.000000619 6 7 0.000000323 -0.000000214 0.000000338 7 7 0.000000753 -0.000000147 0.000000700 8 7 -0.000000093 -0.000000141 -0.000000206 9 7 -0.000000511 -0.000001642 -0.000000916 10 6 0.000000392 -0.000000455 0.000000521 11 6 0.000000444 -0.000000029 0.000000600 12 6 0.000000309 0.000000150 0.000000298 13 6 0.000000114 0.000000295 0.000000085 14 6 -0.000000020 0.000000371 -0.000000020 15 6 -0.000000254 0.000000679 -0.000000212 16 6 -0.000000148 0.000000247 -0.000000015 17 6 -0.000000132 -0.000000133 -0.000000168 18 6 -0.000000141 -0.000000180 -0.000000187 19 6 -0.000000117 -0.000001521 -0.000000529 20 6 -0.000000221 -0.000000544 -0.000000402 21 6 -0.000000204 -0.000000742 -0.000000437 22 6 -0.000000452 -0.000000976 -0.000000458 23 6 -0.000000381 -0.000001115 -0.000000681 24 6 -0.000000326 -0.000000877 -0.000000790 25 6 -0.000000397 -0.000000562 -0.000000513 26 6 0.000000008 0.000000582 0.000000099 27 6 0.000000013 0.000000497 0.000000138 28 6 0.000000039 0.000000703 0.000000212 29 6 0.000000179 0.000000983 0.000000284 30 6 0.000000156 0.000001003 0.000000532 31 6 0.000000090 0.000000742 0.000000454 32 1 0.000000463 -0.000000622 0.000000493 33 1 0.000000504 0.000000326 0.000000658 34 1 -0.000000068 -0.000000066 -0.000000079 35 1 0.000000036 0.000000642 0.000000110 36 1 -0.000000145 -0.000000204 -0.000000197 37 1 -0.000000101 -0.000000753 -0.000000267 38 1 -0.000000226 -0.000001242 -0.000000468 39 1 -0.000000374 -0.000000969 -0.000000711 40 1 -0.000000283 -0.000000456 -0.000000471 41 1 -0.000000098 0.000000343 -0.000000033 42 1 0.000000160 0.000001146 0.000000376 43 1 0.000000276 0.000001194 0.000000563 44 1 0.000000311 0.000000334 0.000000493 45 1 0.000000234 -0.000000045 0.000000269 46 1 -0.000000323 0.000000452 -0.000000332 47 1 -0.000000324 0.000000701 -0.000000291 48 1 -0.000000232 0.000000784 -0.000000168 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001642 RMS 0.000000499 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000329 RMS 0.000000063 Search for a local minimum. Step number 32 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 32 DE= -1.91D-11 DEPred=-1.10D-11 R= 1.74D+00 Trust test= 1.74D+00 RLast= 7.68D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 0 -1 0 0 -1 0 0 0 0 0 0 0 0 0 1 ITU= 0 0 1 1 -1 1 -1 1 -1 -1 1 0 Eigenvalues --- 0.00214 0.00251 0.00311 0.00391 0.00599 Eigenvalues --- 0.00795 0.00935 0.01219 0.01411 0.01624 Eigenvalues --- 0.01793 0.01889 0.02046 0.02066 0.02070 Eigenvalues --- 0.02129 0.02139 0.02169 0.02178 0.02183 Eigenvalues --- 0.02187 0.02202 0.02211 0.02217 0.02229 Eigenvalues --- 0.02236 0.02254 0.02263 0.02299 0.02407 Eigenvalues --- 0.02448 0.02489 0.03093 0.04544 0.04666 Eigenvalues --- 0.04827 0.05067 0.05458 0.05543 0.05585 Eigenvalues --- 0.05810 0.05961 0.06062 0.06658 0.07096 Eigenvalues --- 0.07365 0.08463 0.08564 0.09767 0.12627 Eigenvalues --- 0.15049 0.15477 0.15796 0.15876 0.15940 Eigenvalues --- 0.15998 0.16000 0.16002 0.16005 0.16011 Eigenvalues --- 0.16020 0.16059 0.16145 0.16898 0.18390 Eigenvalues --- 0.18980 0.19357 0.20627 0.22003 0.22073 Eigenvalues --- 0.22395 0.22913 0.23064 0.23352 0.23829 Eigenvalues --- 0.24137 0.24513 0.24682 0.24892 0.24974 Eigenvalues --- 0.25071 0.25214 0.25790 0.25895 0.26693 Eigenvalues --- 0.27394 0.27959 0.29253 0.29455 0.30807 Eigenvalues --- 0.32089 0.33545 0.34439 0.34466 0.34542 Eigenvalues --- 0.34630 0.34659 0.34793 0.34880 0.35332 Eigenvalues --- 0.35414 0.35452 0.35481 0.35494 0.35503 Eigenvalues --- 0.35681 0.35885 0.35970 0.36458 0.36964 Eigenvalues --- 0.39408 0.40371 0.41045 0.41862 0.42300 Eigenvalues --- 0.42860 0.43806 0.45371 0.45533 0.46544 Eigenvalues --- 0.46667 0.46795 0.46968 0.47507 0.47536 Eigenvalues --- 0.47980 0.48274 0.49435 0.51265 0.52040 Eigenvalues --- 0.52512 0.53736 0.54455 0.56325 0.59187 Eigenvalues --- 0.62778 0.67767 1.25966 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 32 31 30 29 28 27 26 25 24 23 RFO step: Lambda=-6.05250233D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.14019124D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002984 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28399 0.00000 0.00000 -0.00000 -0.00000 3.28399 R2 3.24078 -0.00000 0.00000 -0.00000 -0.00000 3.24078 R3 2.56040 -0.00000 0.00000 -0.00000 -0.00000 2.56039 R4 2.54003 0.00000 0.00000 -0.00000 -0.00000 2.54003 R5 2.65202 0.00000 0.00000 0.00000 0.00000 2.65202 R6 1.84701 0.00000 0.00000 -0.00000 -0.00000 1.84700 R7 2.55187 -0.00000 0.00000 -0.00000 -0.00000 2.55187 R8 2.54375 0.00000 0.00000 0.00000 0.00000 2.54375 R9 2.73198 -0.00000 0.00000 0.00000 0.00000 2.73198 R10 2.49770 -0.00000 0.00000 -0.00000 -0.00000 2.49770 R11 2.56659 -0.00000 0.00000 -0.00000 -0.00000 2.56659 R12 2.49785 0.00000 0.00000 0.00000 0.00000 2.49786 R13 2.46561 0.00000 0.00000 0.00000 0.00000 2.46561 R14 2.60519 0.00000 0.00000 -0.00000 -0.00000 2.60519 R15 2.19787 -0.00000 0.00000 0.00000 0.00000 2.19787 R16 2.04441 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2.65026 R35 2.61765 0.00000 0.00000 -0.00000 -0.00000 2.61765 R36 2.05050 -0.00000 0.00000 -0.00000 -0.00000 2.05050 R37 2.65080 0.00000 0.00000 0.00000 0.00000 2.65080 R38 2.04971 0.00000 0.00000 0.00000 0.00000 2.04971 R39 2.64891 0.00000 0.00000 0.00000 0.00000 2.64891 R40 2.61958 0.00000 0.00000 0.00000 0.00000 2.61958 R41 2.04993 0.00000 0.00000 0.00000 0.00000 2.04993 R42 2.04882 -0.00000 0.00000 -0.00000 -0.00000 2.04882 R43 2.63789 -0.00000 0.00000 -0.00000 -0.00000 2.63789 R44 2.63943 -0.00000 0.00000 -0.00000 -0.00000 2.63943 R45 2.62049 0.00000 0.00000 0.00000 0.00000 2.62049 R46 2.04610 -0.00000 0.00000 -0.00000 -0.00000 2.04610 R47 2.61997 0.00000 0.00000 0.00000 0.00000 2.61997 R48 2.62934 0.00000 0.00000 0.00000 0.00000 2.62934 R49 2.04877 0.00000 0.00000 0.00000 0.00000 2.04877 R50 2.61846 -0.00000 0.00000 0.00000 0.00000 2.61846 R51 2.04931 0.00000 0.00000 0.00000 0.00000 2.04931 A1 1.56409 0.00000 0.00000 0.00000 0.00000 1.56409 A2 1.85758 0.00000 0.00000 0.00000 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-0.00000 0.01275 D103 0.00008 -0.00000 0.00000 0.00000 0.00000 0.00008 D104 3.14111 0.00000 0.00000 0.00000 0.00000 3.14111 D105 -0.01083 0.00000 0.00000 -0.00000 -0.00000 -0.01083 D106 3.12856 0.00000 0.00000 0.00000 0.00000 3.12856 D107 -3.13886 0.00000 0.00000 -0.00000 -0.00000 -3.13886 D108 0.00054 -0.00000 0.00000 -0.00000 -0.00000 0.00054 D109 3.14109 0.00000 0.00000 0.00000 0.00000 3.14109 D110 -0.00063 0.00000 0.00000 0.00000 0.00000 -0.00063 D111 0.00006 -0.00000 0.00000 -0.00000 -0.00000 0.00006 D112 3.14153 -0.00000 0.00000 -0.00000 -0.00000 3.14153 D113 -3.14116 -0.00000 0.00000 -0.00000 -0.00000 -3.14116 D114 0.00016 -0.00000 0.00000 -0.00000 -0.00000 0.00016 D115 0.00055 -0.00000 0.00000 -0.00000 -0.00000 0.00055 D116 -3.14131 -0.00000 0.00000 -0.00000 -0.00000 -3.14131 D117 0.00006 -0.00000 0.00000 -0.00000 -0.00000 0.00006 D118 -3.14080 -0.00000 0.00000 0.00000 0.00000 -3.14080 D119 -3.14126 -0.00000 0.00000 -0.00000 -0.00000 -3.14126 D120 0.00106 -0.00000 0.00000 0.00000 0.00000 0.00106 D121 3.13882 -0.00000 0.00000 0.00000 0.00000 3.13882 D122 -0.00061 0.00000 0.00000 0.00000 0.00000 -0.00061 D123 -0.00349 -0.00000 0.00000 0.00000 0.00000 -0.00349 D124 3.14026 0.00000 0.00000 0.00000 0.00000 3.14026 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 0.000030 0.000004 NO Predicted change in Energy=-1.980422D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965004 7.977807 6.696180 2 9 0 -2.000555 10.814039 2.790449 3 9 0 2.384579 9.355863 -0.047441 4 8 0 1.084287 8.430115 4.473325 5 7 0 1.112239 11.209733 5.093612 6 7 0 2.117102 10.937287 5.953603 7 7 0 2.694620 12.634655 4.573016 8 7 0 -0.488042 7.380437 6.491702 9 7 0 3.764724 4.202464 11.976112 10 6 0 3.038856 11.816498 5.601014 11 6 0 1.474440 12.219232 4.280163 12 6 0 -0.110567 10.438709 5.111379 13 6 0 -0.053999 9.196431 4.179093 14 6 0 -1.351652 8.342123 4.377335 15 6 0 -1.365908 7.116383 3.454373 16 6 0 -1.473550 7.894178 5.808175 17 6 0 -2.183210 7.277919 8.052647 18 6 0 -0.863214 7.031638 7.771604 19 6 0 2.980868 4.684902 11.265098 20 6 0 0.124511 6.436285 8.682371 21 6 0 -0.109853 6.366539 10.063972 22 6 0 0.820449 5.791077 10.913777 23 6 0 2.016713 5.277020 10.391876 24 6 0 2.266441 5.348616 9.014414 25 6 0 1.326458 5.923462 8.173226 26 6 0 0.067771 9.647530 2.727443 27 6 0 1.184450 9.289979 1.969980 28 6 0 1.297003 9.716440 0.655293 29 6 0 0.330556 10.498851 0.042109 30 6 0 -0.788117 10.862852 0.785095 31 6 0 -0.898402 10.436320 2.098821 32 1 0 3.991810 11.872392 6.110099 33 1 0 0.826414 12.616649 3.511507 34 1 0 0.907646 7.989453 5.327674 35 1 0 -2.211412 8.975235 4.141370 36 1 0 -2.733405 7.070019 8.959112 37 1 0 -1.019856 6.780910 10.485375 38 1 0 0.631547 5.744469 11.980846 39 1 0 3.191788 4.951569 8.610893 40 1 0 1.515284 5.972403 7.106728 41 1 0 1.959301 8.679496 2.416371 42 1 0 0.452540 10.813408 -0.988223 43 1 0 -1.576575 11.472908 0.358251 44 1 0 -0.940306 11.089435 4.830611 45 1 0 -0.256499 10.114586 6.143203 46 1 0 -0.483927 6.497379 3.634082 47 1 0 -2.259254 6.513448 3.636416 48 1 0 -1.368447 7.423872 2.405824 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.922307 0.000000 3 F 8.717425 5.423033 0.000000 4 O 4.641382 4.246341 4.794277 0.000000 5 N 5.444032 3.892380 5.611249 2.848124 0.000000 6 N 5.927710 5.193826 6.211680 3.089311 1.350393 7 N 7.630557 5.341990 5.674084 4.503473 2.192111 8 N 2.556170 5.270350 7.410442 2.765482 4.379391 9 N 9.349874 12.701487 13.154016 9.019400 10.173804 10 C 7.209804 5.856609 6.195793 4.069351 2.082660 11 C 6.598143 4.033536 5.268339 3.814045 1.346097 12 C 4.088452 3.016561 5.831957 2.422651 1.445700 13 C 4.036673 2.886878 4.882178 1.403391 2.499968 14 C 2.848276 3.008264 5.879262 2.439416 3.847986 15 C 3.715975 3.810017 5.598582 2.961015 5.058046 16 C 1.737810 4.232020 7.163094 2.934549 4.264951 17 C 1.714949 6.342574 9.528587 4.981530 5.922418 18 C 2.543481 6.357044 8.779957 4.077639 5.341398 19 C 8.189727 11.584497 12.253447 7.984473 9.173463 20 C 3.983259 7.641686 9.478472 4.755269 6.053147 21 C 4.700010 8.732648 10.835078 6.077799 7.046596 22 C 6.074502 9.958748 11.631960 6.965167 7.957468 23 C 6.765348 10.226373 11.213903 6.770574 8.005420 24 C 6.297212 9.317502 9.909046 5.613788 7.145458 25 C 4.981832 7.997565 8.971085 4.475626 6.121648 26 C 5.266552 2.375433 3.626658 2.358709 3.021613 27 C 6.424697 3.624939 2.348326 2.648799 3.667117 28 C 7.594726 4.078909 1.344125 4.034508 4.686442 29 C 7.841750 3.617567 2.352329 4.948077 5.160821 30 C 6.928438 2.343893 3.609727 4.798661 4.721759 31 C 5.608105 1.354903 4.068389 3.687029 3.689122 32 H 7.994282 6.931711 6.843347 4.793953 3.124786 33 H 6.784973 3.429444 5.072151 4.303332 2.136391 34 H 4.107355 4.782618 5.739361 0.977393 3.235251 35 H 2.844260 2.291429 6.230100 3.356930 4.116600 36 H 2.449199 7.253079 10.608338 6.045404 6.846042 37 H 4.424270 8.742985 11.364891 6.579668 7.295985 38 H 6.771312 10.820900 12.680495 7.986271 8.805348 39 H 7.122523 9.757384 9.747622 5.801837 7.473982 40 H 4.925767 7.377860 7.961507 3.627798 5.625363 41 H 6.561853 4.514052 2.590116 2.249200 3.779846 42 H 8.875263 4.505112 2.596591 5.992303 6.130334 43 H 7.369723 2.555280 4.509679 5.768242 5.451847 44 H 4.154754 2.315650 6.152684 3.361341 2.072820 45 H 3.493939 3.843426 6.773111 2.724636 2.043143 46 H 4.209970 4.652464 5.472921 2.626612 5.185003 47 H 3.464764 4.390634 6.573835 3.943767 5.962003 48 H 4.611181 3.469975 4.882244 3.361992 5.264101 6 7 8 9 10 6 N 0.000000 7 N 2.262875 0.000000 8 N 4.441566 6.435643 0.000000 9 N 9.183851 11.271770 7.633104 0.000000 10 C 1.321727 1.358182 5.736809 9.957021 0.000000 11 C 2.203814 1.321808 5.670642 11.346435 2.086681 12 C 2.433194 3.602928 3.376508 10.051527 3.472307 13 C 3.300476 4.419442 2.972270 10.015780 4.295621 14 C 4.609962 5.902240 2.478147 10.052636 5.731076 15 C 5.742544 6.941943 3.172655 10.365054 6.789779 16 C 4.708974 6.432058 1.304747 8.894476 5.982417 17 C 6.024089 8.037144 2.306654 7.760794 7.340244 18 C 5.238463 7.367696 1.378609 6.862938 6.544653 19 C 8.249266 10.395406 6.487261 1.163064 9.107407 20 C 5.628108 7.868420 2.462858 5.393500 6.850901 21 C 6.538058 8.792323 3.732576 4.832375 7.715855 22 C 7.264166 9.515899 4.877803 3.510128 8.333815 23 C 7.193536 9.404971 5.090139 2.592300 8.170796 24 C 6.373705 8.543754 4.252005 3.511434 7.354008 25 C 5.539882 7.737797 2.871012 4.834140 6.654056 26 C 4.033775 4.385133 4.429254 11.351391 4.667888 27 C 4.410523 4.499252 5.185514 11.517955 4.796512 28 C 5.498647 5.081129 6.535057 12.831778 5.648403 29 C 6.191102 5.538915 7.210539 13.923306 6.322382 30 C 5.929529 5.442159 6.691982 13.795941 6.224809 31 C 4.919713 4.885093 5.366957 12.576430 5.447225 32 H 2.100819 2.150900 6.355498 9.658647 1.081856 33 H 3.232641 2.148794 6.166627 12.291530 3.146614 34 H 3.247198 5.033953 1.916718 8.167368 4.388969 35 H 5.086243 6.135700 3.322265 10.948822 6.145620 36 H 6.893204 8.925607 3.350541 7.716920 8.192977 37 H 6.903110 9.111511 4.073288 5.635857 8.104768 38 H 8.093200 10.325060 5.836143 3.492077 9.130549 39 H 6.636638 8.693758 4.891985 3.494869 7.497334 40 H 5.132442 7.224689 2.524704 5.648324 6.224299 41 H 4.199349 4.564548 4.928019 10.709436 4.598714 42 H 7.139682 6.266677 8.283675 14.924782 7.149354 43 H 6.725928 6.112038 7.453352 14.709301 6.993342 44 H 3.260675 3.958124 4.089063 10.982981 4.117751 45 H 2.519279 4.186327 2.765979 9.227473 3.748311 46 H 5.644317 6.975021 2.990953 9.638834 6.676215 47 H 6.640196 7.930149 3.470090 10.544169 7.749320 48 H 6.089325 6.953956 4.179880 11.327723 6.994907 11 12 13 14 15 11 C 0.000000 12 C 2.524566 0.000000 13 C 3.388756 1.554224 0.000000 14 C 4.798772 2.544560 1.566220 0.000000 15 C 5.898184 3.919107 2.563772 1.534438 0.000000 16 C 5.452665 2.969492 2.522875 1.504267 2.481317 17 C 7.212948 4.789311 4.818574 3.915603 4.673136 18 C 6.675771 4.387642 4.271685 3.671105 4.347225 19 C 10.383870 8.973936 8.931729 8.921170 9.263584 20 C 7.392172 5.369044 5.284863 4.934026 5.478671 21 C 8.379525 6.411766 6.530177 6.146775 6.769545 22 C 9.260330 7.492336 7.597175 7.345130 7.885385 23 C 9.265063 7.684530 7.632058 7.544232 7.934376 24 C 8.381275 6.840534 6.600792 6.599560 6.872628 25 C 7.403686 5.641578 5.345193 5.237460 5.562326 26 C 3.317124 2.518118 1.524993 2.537911 2.998428 27 C 3.741867 3.586786 2.534302 3.622927 3.665006 28 C 4.408530 4.728597 3.809565 4.770505 4.656849 29 C 4.714795 5.088783 4.354173 5.125962 5.095354 30 C 4.378863 4.399512 3.851637 4.424458 4.636261 31 C 3.683397 3.113872 2.564737 3.127734 3.616361 32 H 3.131471 4.458967 5.220930 6.634595 7.640526 33 H 1.081069 2.860236 3.594258 4.874957 5.921357 34 H 4.394265 2.661277 1.923745 2.476277 3.072549 35 H 4.912055 2.737922 2.169051 1.093480 2.154570 36 H 8.130985 5.747382 5.877876 4.951785 5.672243 37 H 8.619832 6.564002 6.821790 6.313131 7.047501 38 H 10.096214 8.353215 8.558818 8.276126 8.864125 39 H 8.632695 7.298003 6.942250 7.075430 7.214479 40 H 6.856676 5.154871 4.629044 4.613510 4.790579 41 H 4.029707 3.826519 2.725396 3.862850 3.818087 42 H 5.547658 6.136988 5.438046 6.176695 6.058994 43 H 5.024649 5.080450 4.701002 5.099553 5.348800 44 H 2.722211 1.091211 2.189403 2.814674 4.226147 45 H 3.301000 1.091335 2.177555 2.731168 4.177298 46 H 6.082123 4.225622 2.786890 2.169896 1.092406 47 H 6.849150 4.711692 3.515117 2.171809 1.093040 48 H 5.881381 4.241642 2.830940 2.174930 1.092708 16 17 18 19 20 16 C 0.000000 17 C 2.433321 0.000000 18 C 2.229695 1.371871 0.000000 19 C 7.740755 6.611451 5.699880 0.000000 20 C 3.597256 2.535839 1.469538 4.230437 0.000000 21 C 4.722833 3.029001 2.502970 3.717952 1.403073 22 C 5.979351 4.406669 3.774515 2.452440 2.424829 23 C 6.327856 5.207201 4.270654 1.429236 2.801202 24 C 5.545033 4.944350 3.764556 2.452855 2.425106 25 C 4.161398 3.763889 2.486768 3.718975 1.402459 26 C 3.865336 6.248182 5.757880 10.295890 6.765831 27 C 4.872880 7.237981 6.553768 10.527728 7.370429 28 C 6.127707 8.531068 7.906743 11.862535 8.750322 29 C 6.579258 8.992339 8.555218 12.914397 9.549923 30 C 5.874877 8.222855 7.968384 12.735885 9.099140 31 C 4.533496 6.861070 6.616160 11.495572 7.771085 32 H 6.766646 7.938107 7.054413 8.902585 7.150093 33 H 5.732910 7.627702 7.224654 11.299224 8.088720 34 H 2.431060 4.181525 3.166409 7.104316 3.778838 35 H 2.119283 4.263774 4.332875 9.803786 5.702936 36 H 3.492116 1.080562 2.215686 6.607517 2.940390 37 H 4.829224 2.742002 2.729826 4.583341 2.163138 38 H 6.866916 5.070016 4.648529 2.674751 3.408171 39 H 6.187047 5.883379 4.634019 2.675893 3.408471 40 H 3.783198 4.034600 2.687246 4.593216 2.152228 41 H 4.889327 7.133893 6.273799 9.762190 6.903709 42 H 7.643477 10.059036 9.631592 13.931794 10.620131 43 H 6.520705 8.784627 8.671307 13.631090 9.876853 44 H 3.383733 5.143344 5.012095 9.889200 6.133652 45 H 2.554147 3.924905 3.538977 8.136082 4.485804 46 H 2.767142 4.797970 4.189079 8.574513 5.085189 47 H 2.690778 4.482555 4.395138 9.433941 5.581214 48 H 3.436310 5.707167 5.403768 10.242325 6.526813 21 22 23 24 25 21 C 0.000000 22 C 1.385203 0.000000 23 C 2.411816 1.402741 0.000000 24 C 2.790074 2.427806 1.401745 0.000000 25 C 2.415414 2.790016 2.411793 1.386223 0.000000 26 C 8.038725 9.080463 9.035666 7.927220 6.716363 27 C 8.702553 9.610740 9.366153 8.144268 7.059311 28 C 10.085848 10.994184 10.725087 9.481172 8.420622 29 C 10.849319 11.857331 11.714450 10.524963 9.383021 30 C 10.333171 11.441180 11.461188 10.366235 9.135288 31 C 8.979341 10.111191 10.192695 9.150213 7.887604 32 H 7.922826 8.373484 8.107623 7.346537 6.837424 33 H 9.103586 10.068867 10.130471 9.229300 8.171930 34 H 5.108980 6.003749 5.850937 4.734173 3.541312 35 H 6.804341 8.074437 8.403728 7.546528 6.171361 36 H 2.932341 4.252798 5.275536 5.288171 4.291235 37 H 1.085076 2.133078 3.389864 3.874911 3.403885 38 H 2.147336 1.084662 2.159171 3.410175 3.874649 39 H 3.874843 3.410469 2.158384 1.084778 2.148391 40 H 3.397309 3.874183 3.395171 2.143039 1.084191 41 H 8.253301 9.046870 8.671149 7.397518 6.413860 42 H 11.926522 12.923497 12.751662 11.541531 10.421490 43 H 11.064687 12.224895 12.327789 11.278515 10.014879 44 H 7.098131 8.256983 8.570636 7.793872 6.557330 45 H 5.426029 6.527705 6.827940 6.109301 4.918564 46 H 6.442090 7.429281 7.308232 6.150785 4.920437 47 H 6.779011 7.935136 8.090049 7.124719 5.812750 48 H 7.832575 8.935466 8.935620 7.822568 6.540388 26 27 28 29 30 26 C 0.000000 27 C 1.395910 0.000000 28 C 2.410304 1.386701 0.000000 29 C 2.829280 2.430473 1.386428 0.000000 30 C 2.445868 2.787276 2.383031 1.391386 0.000000 31 C 1.396727 2.380961 2.724299 2.396730 1.385629 32 H 5.638302 5.629450 6.454845 7.218857 7.226517 33 H 3.163221 3.683915 4.097637 4.094835 3.621580 34 H 3.196218 3.611384 4.996522 5.879398 5.636228 35 H 2.765112 4.043004 5.001110 5.058355 4.105295 36 H 7.302318 8.314191 9.602143 10.032831 9.218692 37 H 8.341819 9.146931 10.517399 11.167296 10.526698 38 H 10.058687 10.634555 12.020297 12.854112 12.391857 39 H 8.150246 8.182477 9.464976 10.601087 10.584235 40 H 5.897456 6.123883 7.462337 8.473557 8.317763 41 H 2.147496 1.082750 2.148322 3.405875 3.869937 42 H 3.913246 3.406977 2.148860 1.084163 2.164793 43 H 3.413056 3.871190 3.380956 2.164689 1.084449 44 H 2.742011 3.991973 4.931932 4.989353 4.054714 45 H 3.462760 4.491337 5.717434 6.141307 5.436161 46 H 3.324126 3.653948 4.733630 5.438514 5.221744 47 H 4.007961 4.727074 5.638547 5.958993 5.404775 48 H 2.666612 3.192115 3.927449 4.234296 3.845794 31 32 33 34 35 31 C 0.000000 32 H 6.485895 0.000000 33 H 3.118415 4.162491 0.000000 34 H 4.435591 5.020106 4.971520 0.000000 35 H 2.833862 7.123859 4.783828 3.479598 0.000000 36 H 7.858932 8.741177 8.550662 5.223979 5.207010 37 H 9.149375 8.377530 9.278976 5.637173 6.817716 38 H 11.045751 9.127347 10.908462 7.027153 8.943021 39 H 9.445593 7.402148 9.505377 5.022506 8.084620 40 H 7.129626 6.475825 7.585919 2.757308 5.630151 41 H 3.369531 5.288601 4.240747 3.171407 4.523044 42 H 3.390734 8.002127 4.861998 6.933426 6.065331 43 H 2.136356 8.015625 4.126200 6.557513 4.577486 44 H 2.809092 5.155180 2.682111 3.643061 2.561368 45 H 4.107625 4.597728 3.789307 2.556661 3.021115 46 H 4.247831 7.419814 6.259192 2.651606 3.062893 47 H 4.427758 8.597278 6.840031 3.881778 2.513496 48 H 3.064317 7.889444 5.744988 3.746691 2.475770 36 37 38 39 40 36 H 0.000000 37 H 2.312859 0.000000 38 H 4.712840 2.457188 0.000000 39 H 6.302143 4.959649 4.305822 0.000000 40 H 4.763134 4.300683 4.958828 2.472909 0.000000 41 H 8.210930 8.808452 10.092398 7.334069 5.433687 42 H 11.095615 12.250405 13.925621 11.576167 9.491732 43 H 9.731315 11.175125 13.144410 11.548647 9.238890 44 H 6.034520 7.109576 9.064504 8.308919 6.115117 45 H 4.830506 5.527256 7.346061 6.681087 4.607090 46 H 5.808959 6.878068 8.454562 6.377229 4.041251 47 H 5.372679 6.965335 8.864399 7.543126 5.155864 48 H 6.703275 8.112586 9.924787 8.087701 5.702733 41 42 43 44 45 41 H 0.000000 42 H 4.291289 0.000000 43 H 4.953930 2.522943 0.000000 44 H 4.477062 5.989578 4.533641 0.000000 45 H 4.567114 7.200578 6.087143 1.772236 0.000000 46 H 3.494828 6.393026 6.056471 4.767278 4.408128 47 H 4.896579 6.872464 5.984034 4.909724 4.823195 48 H 3.556770 5.130741 4.542088 4.415796 4.737549 46 47 48 46 H 0.000000 47 H 1.775401 0.000000 48 H 1.774650 1.771091 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2295882 0.0722157 0.0655256 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2349778719 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-53453.chk" B after Tr= -0.000036 -0.000005 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= 40649283. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 726. Iteration 1 A*A^-1 deviation from orthogonality is 2.24D-15 for 2820 2742. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1622. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2254 200. Error on total polarization charges = 0.00935 SCF Done: E(RAPF) = -1794.20712089 A.U. after 4 cycles NFock= 4 Conv=0.42D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000091 0.000000211 0.000000091 2 9 0.000000133 0.000000862 0.000000416 3 9 -0.000000059 0.000000723 0.000000104 4 8 0.000000031 0.000000164 -0.000000474 5 7 0.000000177 0.000000108 0.000000312 6 7 0.000000571 -0.000000429 0.000000611 7 7 0.000000304 -0.000000196 0.000000627 8 7 -0.000000232 0.000000111 -0.000000305 9 7 -0.000000485 -0.000001608 -0.000000916 10 6 0.000000504 -0.000000468 0.000000428 11 6 0.000000628 0.000000102 0.000000724 12 6 0.000000401 -0.000000036 0.000000281 13 6 0.000000102 0.000000521 0.000000218 14 6 -0.000000061 0.000000222 0.000000050 15 6 -0.000000291 0.000000581 -0.000000140 16 6 -0.000000017 0.000000080 -0.000000155 17 6 -0.000000118 0.000000050 -0.000000321 18 6 -0.000000188 -0.000000462 0.000000037 19 6 -0.000000406 -0.000001442 -0.000000757 20 6 -0.000000187 -0.000000503 -0.000000395 21 6 -0.000000189 -0.000000773 -0.000000480 22 6 -0.000000036 -0.000001096 -0.000000578 23 6 -0.000000421 -0.000001071 -0.000000567 24 6 -0.000000479 -0.000000886 -0.000000603 25 6 -0.000000218 -0.000000657 -0.000000414 26 6 0.000000233 0.000000445 0.000000294 27 6 0.000000110 0.000000459 0.000000053 28 6 -0.000000095 0.000000783 0.000000163 29 6 0.000000208 0.000000954 0.000000411 30 6 0.000000271 0.000000965 0.000000423 31 6 0.000000099 0.000000893 0.000000161 32 1 0.000000496 -0.000000632 0.000000502 33 1 0.000000549 0.000000271 0.000000785 34 1 -0.000000179 -0.000000163 0.000000215 35 1 0.000000055 0.000000645 0.000000174 36 1 -0.000000072 -0.000000209 -0.000000146 37 1 -0.000000126 -0.000000669 -0.000000257 38 1 -0.000000210 -0.000001192 -0.000000511 39 1 -0.000000441 -0.000000988 -0.000000689 40 1 -0.000000334 -0.000000498 -0.000000503 41 1 -0.000000053 0.000000308 0.000000035 42 1 0.000000157 0.000001118 0.000000458 43 1 0.000000282 0.000001176 0.000000592 44 1 0.000000359 0.000000269 0.000000473 45 1 0.000000213 0.000000029 0.000000391 46 1 -0.000000322 0.000000464 -0.000000347 47 1 -0.000000336 0.000000667 -0.000000314 48 1 -0.000000237 0.000000800 -0.000000157 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001608 RMS 0.000000505 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000360 RMS 0.000000075 Search for a local minimum. Step number 33 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 33 DE= -3.82D-11 DEPred=-1.98D-11 R= 1.93D+00 Trust test= 1.93D+00 RLast= 1.06D-04 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 0 0 -1 0 0 -1 0 0 0 0 0 0 0 0 0 ITU= 1 0 0 1 1 -1 1 -1 1 -1 -1 1 0 Eigenvalues --- 0.00214 0.00269 0.00300 0.00398 0.00529 Eigenvalues --- 0.00807 0.00944 0.01262 0.01394 0.01625 Eigenvalues --- 0.01793 0.01896 0.02049 0.02066 0.02069 Eigenvalues --- 0.02129 0.02140 0.02169 0.02178 0.02183 Eigenvalues --- 0.02188 0.02202 0.02212 0.02218 0.02229 Eigenvalues --- 0.02236 0.02254 0.02263 0.02301 0.02407 Eigenvalues --- 0.02449 0.02490 0.03109 0.04554 0.04659 Eigenvalues --- 0.04858 0.05072 0.05454 0.05547 0.05586 Eigenvalues --- 0.05781 0.05990 0.06036 0.06660 0.07087 Eigenvalues --- 0.07377 0.08461 0.08544 0.09779 0.12596 Eigenvalues --- 0.14962 0.15460 0.15827 0.15906 0.15942 Eigenvalues --- 0.15998 0.16000 0.16002 0.16005 0.16012 Eigenvalues --- 0.16021 0.16064 0.16139 0.16890 0.18545 Eigenvalues --- 0.19008 0.19324 0.20601 0.22030 0.22046 Eigenvalues --- 0.22516 0.22906 0.22988 0.23341 0.23805 Eigenvalues --- 0.24085 0.24632 0.24687 0.24872 0.24975 Eigenvalues --- 0.25067 0.25174 0.25789 0.25904 0.26919 Eigenvalues --- 0.27339 0.27937 0.29238 0.29434 0.30780 Eigenvalues --- 0.32110 0.33543 0.34446 0.34461 0.34541 Eigenvalues --- 0.34625 0.34663 0.34792 0.34859 0.35333 Eigenvalues --- 0.35414 0.35451 0.35482 0.35498 0.35502 Eigenvalues --- 0.35684 0.35878 0.35969 0.36460 0.36960 Eigenvalues --- 0.39422 0.40399 0.40946 0.41857 0.42308 Eigenvalues --- 0.42859 0.44052 0.45369 0.45577 0.46612 Eigenvalues --- 0.46724 0.46806 0.47014 0.47504 0.47528 Eigenvalues --- 0.47988 0.48300 0.49387 0.51336 0.52251 Eigenvalues --- 0.52302 0.53753 0.54486 0.56266 0.59141 Eigenvalues --- 0.62720 0.67746 1.25984 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 33 32 31 30 29 28 27 26 25 24 RFO step: Lambda=-7.38446763D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.14079425D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003268 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28399 0.00000 0.00000 0.00000 0.00000 3.28399 R2 3.24078 -0.00000 0.00000 0.00000 0.00000 3.24078 R3 2.56039 0.00000 0.00000 0.00000 0.00000 2.56040 R4 2.54003 -0.00000 0.00000 0.00000 0.00000 2.54003 R5 2.65202 -0.00000 0.00000 -0.00000 -0.00000 2.65202 R6 1.84700 0.00000 0.00000 0.00000 0.00000 1.84701 R7 2.55187 0.00000 0.00000 0.00000 0.00000 2.55187 R8 2.54375 -0.00000 0.00000 -0.00000 -0.00000 2.54375 R9 2.73198 -0.00000 0.00000 -0.00000 -0.00000 2.73198 R10 2.49770 0.00000 0.00000 -0.00000 -0.00000 2.49770 R11 2.56659 0.00000 0.00000 0.00000 0.00000 2.56659 R12 2.49786 -0.00000 0.00000 -0.00000 -0.00000 2.49785 R13 2.46561 -0.00000 0.00000 -0.00000 -0.00000 2.46561 R14 2.60519 0.00000 0.00000 0.00000 0.00000 2.60519 R15 2.19787 -0.00000 0.00000 -0.00000 -0.00000 2.19787 R16 2.04441 0.00000 0.00000 0.00000 0.00000 2.04441 R17 2.04293 -0.00000 0.00000 -0.00000 -0.00000 2.04293 R18 2.93706 -0.00000 0.00000 -0.00000 -0.00000 2.93706 R19 2.06209 -0.00000 0.00000 0.00000 0.00000 2.06209 R20 2.06233 0.00000 0.00000 0.00000 0.00000 2.06233 R21 2.95973 0.00000 0.00000 0.00000 0.00000 2.95973 R22 2.88182 0.00000 0.00000 -0.00000 -0.00000 2.88182 R23 2.89967 -0.00000 0.00000 -0.00000 -0.00000 2.89967 R24 2.84265 -0.00000 0.00000 -0.00000 -0.00000 2.84265 R25 2.06638 0.00000 0.00000 -0.00000 -0.00000 2.06638 R26 2.06435 -0.00000 0.00000 -0.00000 -0.00000 2.06435 R27 2.06555 0.00000 0.00000 0.00000 0.00000 2.06555 R28 2.06492 0.00000 0.00000 0.00000 0.00000 2.06492 R29 2.59246 -0.00000 0.00000 -0.00000 -0.00000 2.59246 R30 2.04197 0.00000 0.00000 0.00000 0.00000 2.04197 R31 2.77702 -0.00000 0.00000 -0.00000 -0.00000 2.77702 R32 2.70086 -0.00000 0.00000 0.00000 0.00000 2.70086 R33 2.65142 -0.00000 0.00000 -0.00000 -0.00000 2.65142 R34 2.65026 -0.00000 0.00000 0.00000 0.00000 2.65026 R35 2.61765 0.00000 0.00000 0.00000 0.00000 2.61765 R36 2.05050 0.00000 0.00000 0.00000 0.00000 2.05050 R37 2.65080 -0.00000 0.00000 -0.00000 -0.00000 2.65080 R38 2.04971 -0.00000 0.00000 -0.00000 -0.00000 2.04971 R39 2.64891 -0.00000 0.00000 0.00000 0.00000 2.64891 R40 2.61958 -0.00000 0.00000 -0.00000 -0.00000 2.61958 R41 2.04993 -0.00000 0.00000 -0.00000 -0.00000 2.04993 R42 2.04882 0.00000 0.00000 0.00000 0.00000 2.04882 R43 2.63789 0.00000 0.00000 0.00000 0.00000 2.63789 R44 2.63943 0.00000 0.00000 0.00000 0.00000 2.63943 R45 2.62049 -0.00000 0.00000 -0.00000 -0.00000 2.62049 R46 2.04610 0.00000 0.00000 0.00000 0.00000 2.04610 R47 2.61997 -0.00000 0.00000 -0.00000 -0.00000 2.61997 R48 2.62934 -0.00000 0.00000 -0.00000 -0.00000 2.62934 R49 2.04877 -0.00000 0.00000 -0.00000 -0.00000 2.04877 R50 2.61846 -0.00000 0.00000 0.00000 0.00000 2.61846 R51 2.04931 -0.00000 0.00000 -0.00000 -0.00000 2.04931 A1 1.56409 -0.00000 0.00000 -0.00000 -0.00000 1.56409 A2 1.85758 -0.00000 0.00000 -0.00000 -0.00000 1.85758 A3 1.91338 0.00000 0.00000 -0.00000 -0.00000 1.91338 A4 2.11061 0.00000 0.00000 0.00000 0.00000 2.11061 A5 2.25878 -0.00000 0.00000 -0.00000 -0.00000 2.25878 A6 1.78734 -0.00000 0.00000 -0.00000 -0.00000 1.78733 A7 1.78476 0.00000 0.00000 -0.00000 -0.00000 1.78476 A8 1.96107 0.00000 0.00000 0.00000 0.00000 1.96107 A9 2.01072 0.00000 0.00000 0.00000 0.00000 2.01072 A10 2.12132 -0.00000 0.00000 0.00000 0.00000 2.12132 A11 2.15113 -0.00000 0.00000 -0.00000 -0.00000 2.15113 A12 1.92858 0.00000 0.00000 0.00000 0.00000 1.92858 A13 2.14607 -0.00000 0.00000 -0.00000 -0.00000 2.14607 A14 2.20848 -0.00000 0.00000 -0.00000 -0.00000 2.20848 A15 1.96939 0.00000 0.00000 0.00000 0.00000 1.96939 A16 1.89858 -0.00000 0.00000 -0.00000 -0.00000 1.89858 A17 1.85784 -0.00000 0.00000 0.00000 0.00000 1.85784 A18 1.92835 -0.00000 0.00000 -0.00000 -0.00000 1.92835 A19 1.91199 -0.00000 0.00000 0.00000 0.00000 1.91199 A20 1.89515 0.00000 0.00000 -0.00000 -0.00000 1.89515 A21 1.91794 0.00000 0.00000 0.00000 0.00000 1.91794 A22 1.92584 0.00000 0.00000 -0.00000 -0.00000 1.92584 A23 1.87165 -0.00000 0.00000 -0.00000 -0.00000 1.87164 A24 1.90700 -0.00000 0.00000 -0.00000 -0.00000 1.90699 A25 1.91502 0.00000 0.00000 0.00000 0.00000 1.91502 A26 1.92622 0.00000 0.00000 0.00000 0.00000 1.92623 A27 1.94689 0.00000 0.00000 0.00000 0.00000 1.94689 A28 1.92833 -0.00000 0.00000 -0.00000 -0.00000 1.92833 A29 1.88421 -0.00000 0.00000 0.00000 0.00000 1.88421 A30 1.91082 0.00000 0.00000 0.00000 0.00000 1.91082 A31 1.90224 0.00000 0.00000 0.00000 0.00000 1.90224 A32 1.89015 -0.00000 0.00000 -0.00000 -0.00000 1.89015 A33 1.92431 -0.00000 0.00000 0.00000 0.00000 1.92431 A34 1.92629 0.00000 0.00000 0.00000 0.00000 1.92629 A35 1.93096 -0.00000 0.00000 -0.00000 -0.00000 1.93095 A36 1.89643 -0.00000 0.00000 0.00000 0.00000 1.89643 A37 1.89567 0.00000 0.00000 -0.00000 -0.00000 1.89567 A38 1.88930 -0.00000 0.00000 -0.00000 -0.00000 1.88930 A39 1.98177 -0.00000 0.00000 0.00000 0.00000 1.98177 A40 2.14274 0.00000 0.00000 0.00000 0.00000 2.14274 A41 2.15838 -0.00000 0.00000 -0.00000 -0.00000 2.15838 A42 1.92822 0.00000 0.00000 0.00000 0.00000 1.92822 A43 2.10590 0.00000 0.00000 0.00000 0.00000 2.10590 A44 2.24880 -0.00000 0.00000 -0.00000 -0.00000 2.24879 A45 1.98955 -0.00000 0.00000 0.00000 0.00000 1.98955 A46 2.08861 0.00000 0.00000 0.00000 0.00000 2.08861 A47 2.20493 0.00000 0.00000 -0.00000 -0.00000 2.20493 A48 2.11548 -0.00000 0.00000 -0.00000 -0.00000 2.11548 A49 2.09345 0.00000 0.00000 -0.00000 -0.00000 2.09345 A50 2.07426 -0.00000 0.00000 0.00000 0.00000 2.07426 A51 2.10897 -0.00000 0.00000 -0.00000 -0.00000 2.10897 A52 2.09847 0.00000 0.00000 -0.00000 -0.00000 2.09847 A53 2.07560 -0.00000 0.00000 0.00000 0.00000 2.07560 A54 2.09063 0.00000 0.00000 -0.00000 -0.00000 2.09063 A55 2.09951 -0.00000 0.00000 0.00000 0.00000 2.09951 A56 2.09301 -0.00000 0.00000 -0.00000 -0.00000 2.09301 A57 2.09417 0.00000 0.00000 0.00000 0.00000 2.09417 A58 2.09597 -0.00000 0.00000 -0.00000 -0.00000 2.09597 A59 2.09304 0.00000 0.00000 0.00000 0.00000 2.09304 A60 2.09057 0.00000 0.00000 -0.00000 -0.00000 2.09057 A61 2.09303 -0.00000 0.00000 -0.00000 -0.00000 2.09303 A62 2.09958 0.00000 0.00000 0.00000 0.00000 2.09958 A63 2.10886 -0.00000 0.00000 -0.00000 -0.00000 2.10886 A64 2.08274 0.00000 0.00000 -0.00000 -0.00000 2.08274 A65 2.09156 0.00000 0.00000 0.00000 0.00000 2.09156 A66 2.09976 -0.00000 0.00000 -0.00000 -0.00000 2.09976 A67 2.14152 0.00000 0.00000 0.00000 0.00000 2.14152 A68 2.04182 -0.00000 0.00000 -0.00000 -0.00000 2.04182 A69 2.09510 -0.00000 0.00000 -0.00000 -0.00000 2.09510 A70 2.08655 -0.00000 0.00000 -0.00000 -0.00000 2.08655 A71 2.10154 0.00000 0.00000 0.00000 0.00000 2.10154 A72 2.07013 -0.00000 0.00000 -0.00000 -0.00000 2.07013 A73 2.07623 -0.00000 0.00000 -0.00000 -0.00000 2.07623 A74 2.13682 0.00000 0.00000 0.00000 0.00000 2.13682 A75 2.06226 0.00000 0.00000 -0.00000 -0.00000 2.06226 A76 2.10090 -0.00000 0.00000 -0.00000 -0.00000 2.10090 A77 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0.00000 -0.00285 D11 -3.13384 0.00000 0.00000 0.00000 0.00000 -3.13384 D12 -3.11304 0.00000 0.00000 -0.00000 -0.00000 -3.11305 D13 0.03915 0.00000 0.00000 -0.00000 -0.00000 0.03915 D14 -1.56343 0.00000 0.00000 0.00002 0.00002 -1.56341 D15 2.57338 0.00000 0.00000 0.00003 0.00003 2.57341 D16 0.53429 0.00000 0.00000 0.00003 0.00003 0.53432 D17 1.54368 0.00000 0.00000 0.00003 0.00003 1.54371 D18 -0.60269 0.00000 0.00000 0.00003 0.00003 -0.60266 D19 -2.64178 0.00000 0.00000 0.00003 0.00003 -2.64175 D20 -0.00034 0.00000 0.00000 0.00000 0.00000 -0.00034 D21 3.13367 0.00000 0.00000 0.00000 0.00000 3.13368 D22 -0.00129 -0.00000 0.00000 -0.00000 -0.00000 -0.00129 D23 -3.13516 0.00000 0.00000 0.00000 0.00000 -3.13516 D24 0.00243 0.00000 0.00000 -0.00000 -0.00000 0.00243 D25 3.13295 0.00000 0.00000 -0.00000 -0.00000 3.13295 D26 -0.00822 -0.00000 0.00000 -0.00000 -0.00000 -0.00822 D27 -3.12400 -0.00000 0.00000 -0.00001 -0.00001 -3.12400 D28 0.01375 -0.00000 0.00000 -0.00000 -0.00000 0.01375 D29 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0.00000 0.00000 0.01275 D103 0.00008 0.00000 0.00000 -0.00000 -0.00000 0.00008 D104 3.14111 -0.00000 0.00000 -0.00000 -0.00000 3.14111 D105 -0.01083 -0.00000 0.00000 0.00000 0.00000 -0.01083 D106 3.12856 -0.00000 0.00000 0.00000 0.00000 3.12856 D107 -3.13886 -0.00000 0.00000 0.00000 0.00000 -3.13885 D108 0.00054 -0.00000 0.00000 0.00000 0.00000 0.00054 D109 3.14109 -0.00000 0.00000 -0.00000 -0.00000 3.14109 D110 -0.00063 -0.00000 0.00000 -0.00000 -0.00000 -0.00063 D111 0.00006 0.00000 0.00000 0.00000 0.00000 0.00006 D112 3.14153 0.00000 0.00000 0.00000 0.00000 3.14153 D113 -3.14116 0.00000 0.00000 0.00000 0.00000 -3.14116 D114 0.00016 0.00000 0.00000 0.00000 0.00000 0.00016 D115 0.00055 -0.00000 0.00000 0.00000 0.00000 0.00055 D116 -3.14131 -0.00000 0.00000 0.00000 0.00000 -3.14131 D117 0.00006 0.00000 0.00000 0.00000 0.00000 0.00006 D118 -3.14080 0.00000 0.00000 -0.00000 -0.00000 -3.14080 D119 -3.14126 0.00000 0.00000 0.00000 0.00000 -3.14126 D120 0.00106 0.00000 0.00000 -0.00000 -0.00000 0.00106 D121 3.13882 0.00000 0.00000 -0.00000 -0.00000 3.13882 D122 -0.00061 -0.00000 0.00000 -0.00000 -0.00000 -0.00061 D123 -0.00349 0.00000 0.00000 -0.00000 -0.00000 -0.00349 D124 3.14026 -0.00000 0.00000 -0.00000 -0.00000 3.14026 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 0.000033 0.000004 NO Predicted change in Energy=-2.309874D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965003 7.977805 6.696177 2 9 0 -2.000554 10.814032 2.790446 3 9 0 2.384598 9.355883 -0.047428 4 8 0 1.084288 8.430107 4.473323 5 7 0 1.112230 11.209734 5.093614 6 7 0 2.117114 10.937277 5.953576 7 7 0 2.694581 12.634690 4.573022 8 7 0 -0.488043 7.380425 6.491697 9 7 0 3.764718 4.202458 11.976114 10 6 0 3.038850 11.816509 5.600990 11 6 0 1.474401 12.219259 4.280185 12 6 0 -0.110568 10.438696 5.111385 13 6 0 -0.053997 9.196424 4.179093 14 6 0 -1.351649 8.342113 4.377330 15 6 0 -1.365901 7.116374 3.454367 16 6 0 -1.473549 7.894167 5.808169 17 6 0 -2.183208 7.277922 8.052647 18 6 0 -0.863213 7.031635 7.771602 19 6 0 2.980863 4.684897 11.265099 20 6 0 0.124511 6.436282 8.682369 21 6 0 -0.109831 6.366587 10.063976 22 6 0 0.820470 5.791124 10.913783 23 6 0 2.016709 5.277016 10.391877 24 6 0 2.266414 5.348560 9.014408 25 6 0 1.326434 5.923408 8.173219 26 6 0 0.067776 9.647530 2.727446 27 6 0 1.184460 9.289986 1.969986 28 6 0 1.297017 9.716453 0.655301 29 6 0 0.330570 10.498862 0.042116 30 6 0 -0.788108 10.862856 0.785098 31 6 0 -0.898397 10.436318 2.098822 32 1 0 3.991814 11.872401 6.110056 33 1 0 0.826353 12.616690 3.511553 34 1 0 0.907648 7.989443 5.327672 35 1 0 -2.211410 8.975224 4.141365 36 1 0 -2.733400 7.070026 8.959113 37 1 0 -1.019813 6.781002 10.485382 38 1 0 0.631587 5.744558 11.980857 39 1 0 3.191742 4.951473 8.610883 40 1 0 1.515241 5.972311 7.106715 41 1 0 1.959312 8.679505 2.416378 42 1 0 0.452558 10.813424 -0.988214 43 1 0 -1.576566 11.472910 0.358253 44 1 0 -0.940314 11.089417 4.830624 45 1 0 -0.256493 10.114569 6.143209 46 1 0 -0.483919 6.497372 3.634077 47 1 0 -2.259246 6.513437 3.636406 48 1 0 -1.368438 7.423865 2.405818 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.922303 0.000000 3 F 8.717427 5.423033 0.000000 4 O 4.641381 4.246343 4.794274 0.000000 5 N 5.444023 3.892375 5.611238 2.848134 0.000000 6 N 5.927718 5.193821 6.211635 3.089301 1.350393 7 N 7.630547 5.341972 5.674084 4.503499 2.192111 8 N 2.556170 5.270351 7.410443 2.765482 4.379396 9 N 9.349873 12.701486 13.154014 9.019400 10.173810 10 C 7.209808 5.856596 6.195754 4.069357 2.082660 11 C 6.598125 4.033522 5.268360 3.814075 1.346097 12 C 4.088440 3.016568 5.831955 2.422651 1.445700 13 C 4.036669 2.886881 4.882177 1.403391 2.499969 14 C 2.848277 3.008265 5.879265 2.439416 3.847988 15 C 3.715982 3.810019 5.598590 2.961012 5.058048 16 C 1.737811 4.232021 7.163096 2.934549 4.264953 17 C 1.714949 6.342570 9.528588 4.981528 5.922409 18 C 2.543481 6.357042 8.779957 4.077638 5.341395 19 C 8.189726 11.584496 12.253445 7.984473 9.173468 20 C 3.983259 7.641685 9.478471 4.755268 6.053147 21 C 4.700011 8.732631 10.835062 6.077782 7.046560 22 C 6.074502 9.958734 11.631945 6.965153 7.957438 23 C 6.765346 10.226372 11.213901 6.770573 8.005424 24 C 6.297210 9.317516 9.909061 5.613805 7.145497 25 C 4.981830 7.997580 8.971100 4.475646 6.121690 26 C 5.266550 2.375434 3.626658 2.358708 3.021608 27 C 6.424697 3.624940 2.348326 2.648796 3.667110 28 C 7.594727 4.078909 1.344125 4.034505 4.686432 29 C 7.841751 3.617567 2.352329 4.948074 5.160810 30 C 6.928437 2.343892 3.609727 4.798660 4.721749 31 C 5.608103 1.354903 4.068389 3.687029 3.689115 32 H 7.994292 6.931698 6.843290 4.793953 3.124786 33 H 6.784943 3.429428 5.072213 4.303372 2.136391 34 H 4.107355 4.782620 5.739359 0.977393 3.235260 35 H 2.844259 2.291431 6.230102 3.356930 4.116600 36 H 2.449201 7.253075 10.608338 6.045402 6.846031 37 H 4.424271 8.742953 11.364863 6.579638 7.295919 38 H 6.771314 10.820877 12.680472 7.986249 8.805299 39 H 7.122520 9.757409 9.747649 5.801867 7.474048 40 H 4.925763 7.377890 7.961540 3.627842 5.625442 41 H 6.561854 4.514053 2.590116 2.249197 3.779841 42 H 8.875264 4.505112 2.596590 5.992301 6.130322 43 H 7.369721 2.555279 4.509679 5.768241 5.451837 44 H 4.154729 2.315658 6.152689 3.361341 2.072818 45 H 3.493932 3.843439 6.773106 2.724633 2.043144 46 H 4.209978 4.652467 5.472930 2.626609 5.185006 47 H 3.464775 4.390636 6.573844 3.943765 5.962005 48 H 4.611187 3.469977 4.882252 3.361988 5.264101 6 7 8 9 10 6 N 0.000000 7 N 2.262876 0.000000 8 N 4.441578 6.435659 0.000000 9 N 9.183864 11.271801 7.633104 0.000000 10 C 1.321727 1.358182 5.736826 9.957051 0.000000 11 C 2.203814 1.321808 5.670652 11.346452 2.086681 12 C 2.433195 3.602927 3.376503 10.051518 3.472307 13 C 3.300467 4.419449 2.972269 10.015778 4.295619 14 C 4.609962 5.902245 2.478146 10.052635 5.731078 15 C 5.742538 6.941953 3.172654 10.365053 6.789779 16 C 4.708984 6.432065 1.304747 8.894475 5.982427 17 C 6.024098 8.037137 2.306655 7.760792 7.340251 18 C 5.238474 7.367702 1.378609 6.862937 6.544668 19 C 8.249279 10.395435 6.487260 1.163064 9.107436 20 C 5.628120 7.868434 2.462858 5.393499 6.850920 21 C 6.538034 8.792293 3.732572 4.832375 7.715834 22 C 7.264147 9.515878 4.877799 3.510128 8.333801 23 C 7.193550 9.404996 5.090139 2.592299 8.170822 24 C 6.373754 8.543824 4.252009 3.511433 7.354077 25 C 5.539935 7.737865 2.871017 4.834140 6.654125 26 C 4.033751 4.385132 4.429253 11.351389 4.667870 27 C 4.410487 4.499256 5.185514 11.517953 4.796485 28 C 5.498607 5.081125 6.535058 12.831776 5.648368 29 C 6.191067 5.538901 7.210539 13.923304 6.322346 30 C 5.929504 5.442140 6.691983 13.795940 6.224780 31 C 4.919695 4.885079 5.366957 12.576428 5.447203 32 H 2.100819 2.150900 6.355518 9.658687 1.081856 33 H 3.232641 2.148794 6.166633 12.291545 3.146614 34 H 3.247198 5.033979 1.916719 8.167367 4.388982 35 H 5.086245 6.135696 3.322264 10.948821 6.145620 36 H 6.893213 8.925596 3.350540 7.716915 8.192983 37 H 6.903058 9.111442 4.073279 5.635858 8.104712 38 H 8.093160 10.325013 5.836138 3.492077 9.130510 39 H 6.636713 8.693867 4.891991 3.494868 7.497437 40 H 5.132531 7.224801 2.524714 5.648324 6.224408 41 H 4.199310 4.564562 4.928019 10.709434 4.598691 42 H 7.139645 6.266660 8.283675 14.924780 7.149315 43 H 6.725906 6.112013 7.453352 14.709299 6.993313 44 H 3.260680 3.958117 4.089051 10.982966 4.117751 45 H 2.519290 4.186327 2.765972 9.227457 3.748318 46 H 5.644308 6.975038 2.990952 9.638834 6.676217 47 H 6.640194 7.930157 3.470089 10.544169 7.749322 48 H 6.089312 6.953962 4.179879 11.327723 6.994901 11 12 13 14 15 11 C 0.000000 12 C 2.524565 0.000000 13 C 3.388769 1.554223 0.000000 14 C 4.798777 2.544559 1.566221 0.000000 15 C 5.898197 3.919107 2.563772 1.534438 0.000000 16 C 5.452667 2.969487 2.522874 1.504266 2.481318 17 C 7.212932 4.789295 4.818569 3.915603 4.673143 18 C 6.675769 4.387630 4.271681 3.671104 4.347228 19 C 10.383886 8.973926 8.931726 8.921169 9.263583 20 C 7.392175 5.369032 5.284859 4.934025 5.478673 21 C 8.379488 6.411726 6.530157 6.146769 6.769552 22 C 9.260301 7.492301 7.597158 7.345125 7.885391 23 C 9.265076 7.684520 7.632055 7.544232 7.934377 24 C 8.381329 6.840550 6.600805 6.599563 6.872623 25 C 7.403740 5.641598 5.345209 5.237465 5.562320 26 C 3.317135 2.518118 1.524993 2.537912 2.998432 27 C 3.741888 3.586784 2.534301 3.622929 3.665012 28 C 4.408547 4.728596 3.809564 4.770507 4.656856 29 C 4.714800 5.088783 4.354173 5.125964 5.095361 30 C 4.378859 4.399515 3.851638 4.424461 4.636266 31 C 3.683394 3.113875 2.564738 3.127736 3.616365 32 H 3.131471 4.458968 5.220925 6.634597 7.640523 33 H 1.081069 2.860234 3.594279 4.874964 5.921378 34 H 4.394290 2.661276 1.923745 2.476278 3.072547 35 H 4.912050 2.737924 2.169052 1.093480 2.154570 36 H 8.130964 5.747364 5.877871 4.951786 5.672251 37 H 8.619758 6.563939 6.821755 6.313120 7.047512 38 H 10.096160 8.353166 8.558792 8.276119 8.864134 39 H 8.632783 7.298038 6.942276 7.075438 7.214469 40 H 6.856771 5.154920 4.629080 4.613520 4.790565 41 H 4.029737 3.826516 2.725395 3.862852 3.818093 42 H 5.547662 6.136989 5.438046 6.176698 6.059001 43 H 5.024638 5.080454 4.701003 5.099555 5.348804 44 H 2.722201 1.091211 2.189401 2.814668 4.226143 45 H 3.300996 1.091336 2.177555 2.731172 4.177300 46 H 6.082144 4.225621 2.786890 2.169896 1.092406 47 H 6.849159 4.711692 3.515118 2.171809 1.093040 48 H 5.881394 4.241643 2.830941 2.174930 1.092708 16 17 18 19 20 16 C 0.000000 17 C 2.433321 0.000000 18 C 2.229695 1.371871 0.000000 19 C 7.740755 6.611449 5.699879 0.000000 20 C 3.597256 2.535838 1.469538 4.230436 0.000000 21 C 4.722830 3.029005 2.502969 3.717952 1.403073 22 C 5.979348 4.406671 3.774514 2.452439 2.424829 23 C 6.327855 5.207199 4.270653 1.429236 2.801201 24 C 5.545034 4.944346 3.764555 2.452855 2.425106 25 C 4.161400 3.763885 2.486768 3.718974 1.402459 26 C 3.865336 6.248178 5.757878 10.295888 6.765829 27 C 4.872882 7.237979 6.553767 10.527727 7.370427 28 C 6.127709 8.531068 7.906742 11.862533 8.750320 29 C 6.579260 8.992338 8.555217 12.914395 9.549921 30 C 5.874878 8.222853 7.968383 12.735884 9.099138 31 C 4.533497 6.861067 6.616158 11.495571 7.771083 32 H 6.766659 7.938123 7.054434 8.902624 7.150120 33 H 5.732907 7.627675 7.224644 11.299236 8.088718 34 H 2.431061 4.181524 3.166408 7.104315 3.778837 35 H 2.119283 4.263773 4.332874 9.803785 5.702936 36 H 3.492117 1.080562 2.215685 6.607512 2.940387 37 H 4.829216 2.742010 2.729825 4.583342 2.163138 38 H 6.866912 5.070021 4.648529 2.674750 3.408171 39 H 6.187051 5.883373 4.634019 2.675892 3.408471 40 H 3.783203 4.034592 2.687245 4.593216 2.152228 41 H 4.889329 7.133893 6.273798 9.762188 6.903707 42 H 7.643479 10.059035 9.631591 13.931792 10.620129 43 H 6.520706 8.784625 8.671306 13.631089 9.876851 44 H 3.383720 5.143317 5.012075 9.889185 6.133633 45 H 2.554146 3.924889 3.538963 8.136066 4.485788 46 H 2.767143 4.797978 4.189082 8.574513 5.085191 47 H 2.690779 4.482567 4.395143 9.433942 5.581218 48 H 3.436310 5.707173 5.403770 10.242325 6.526814 21 22 23 24 25 21 C 0.000000 22 C 1.385203 0.000000 23 C 2.411816 1.402741 0.000000 24 C 2.790074 2.427806 1.401745 0.000000 25 C 2.415414 2.790016 2.411793 1.386223 0.000000 26 C 8.038707 9.080447 9.035664 7.927234 6.716379 27 C 8.702536 9.610724 9.366152 8.144283 7.059327 28 C 10.085831 10.994169 10.725085 9.481186 8.420638 29 C 10.849302 11.857316 11.714448 10.524977 9.383036 30 C 10.333154 11.441164 11.461186 10.366248 9.135303 31 C 8.979323 10.111176 10.192694 9.150227 7.887619 32 H 7.922813 8.373479 8.107659 7.346616 6.837501 33 H 9.103542 10.068832 10.130479 9.229350 8.171978 34 H 5.108964 6.003736 5.850936 4.734188 3.541331 35 H 6.804333 8.074431 8.403727 7.546532 6.171367 36 H 2.932348 4.252801 5.275532 5.288161 4.291225 37 H 1.085076 2.133079 3.389864 3.874911 3.403885 38 H 2.147336 1.084662 2.159171 3.410175 3.874649 39 H 3.874844 3.410468 2.158383 1.084778 2.148391 40 H 3.397309 3.874184 3.395172 2.143039 1.084191 41 H 8.253284 9.046855 8.671147 7.397533 6.413877 42 H 11.926506 12.923481 12.751660 11.541545 10.421505 43 H 11.064670 12.224880 12.327787 11.278528 10.014893 44 H 7.098084 8.256942 8.570620 7.793882 6.557342 45 H 5.425983 6.527664 6.827924 6.109311 4.918580 46 H 6.442100 7.429289 7.308233 6.150778 4.920429 47 H 6.779028 7.935150 8.090051 7.124707 5.812737 48 H 7.832580 8.935470 8.935620 7.822564 6.540383 26 27 28 29 30 26 C 0.000000 27 C 1.395911 0.000000 28 C 2.410304 1.386701 0.000000 29 C 2.829280 2.430473 1.386428 0.000000 30 C 2.445868 2.787276 2.383030 1.391386 0.000000 31 C 1.396727 2.380961 2.724299 2.396730 1.385629 32 H 5.638277 5.629412 6.454796 7.218810 7.226480 33 H 3.163254 3.683969 4.097692 4.094874 3.621598 34 H 3.196218 3.611383 4.996520 5.879397 5.636228 35 H 2.765113 4.043006 5.001112 5.058357 4.105297 36 H 7.302314 8.314190 9.602142 10.032830 9.218690 37 H 8.341786 9.146900 10.517369 11.167266 10.526667 38 H 10.058662 10.634531 12.020273 12.854087 12.391833 39 H 8.150273 8.182505 9.465004 10.601114 10.584260 40 H 5.897490 6.123918 7.462370 8.473587 8.317794 41 H 2.147497 1.082750 2.148322 3.405875 3.869937 42 H 3.913246 3.406977 2.148860 1.084163 2.164793 43 H 3.413056 3.871190 3.380956 2.164689 1.084449 44 H 2.742015 3.991976 4.931937 4.989360 4.054723 45 H 3.462761 4.491333 5.717431 6.141308 5.436166 46 H 3.324130 3.653954 4.733637 5.438521 5.221749 47 H 4.007964 4.727081 5.638555 5.959000 5.404780 48 H 2.666616 3.192123 3.927457 4.234304 3.845800 31 32 33 34 35 31 C 0.000000 32 H 6.485869 0.000000 33 H 3.118428 4.162490 0.000000 34 H 4.435591 5.020116 4.971550 0.000000 35 H 2.833863 7.123859 4.783821 3.479599 0.000000 36 H 7.858929 8.741192 8.550628 5.223976 5.207010 37 H 9.149343 8.377484 9.278894 5.637146 6.817703 38 H 11.045727 9.127316 10.908402 7.027133 8.943012 39 H 9.445619 7.402263 9.505461 5.022532 8.084629 40 H 7.129657 6.475941 7.586009 2.757352 5.630162 41 H 3.369531 5.288564 4.240806 3.171405 4.523046 42 H 3.390734 8.002074 4.862036 6.933425 6.065334 43 H 2.136356 8.015590 4.126203 6.557514 4.577488 44 H 2.809100 5.155182 2.682093 3.643057 2.561362 45 H 4.107631 4.597737 3.789298 2.556655 3.021124 46 H 4.247835 7.419811 6.259223 2.651603 3.062893 47 H 4.427762 8.597279 6.840044 3.881777 2.513497 48 H 3.064321 7.889433 5.745014 3.746688 2.475770 36 37 38 39 40 36 H 0.000000 37 H 2.312880 0.000000 38 H 4.712848 2.457190 0.000000 39 H 6.302130 4.959649 4.305822 0.000000 40 H 4.763120 4.300682 4.958828 2.472910 0.000000 41 H 8.210928 8.808423 10.092374 7.334098 5.433724 42 H 11.095615 12.250375 13.925597 11.576194 9.491762 43 H 9.731313 11.175094 13.144386 11.548672 9.238918 44 H 6.034491 7.109504 9.064448 8.308948 6.115155 45 H 4.830490 5.527187 7.346007 6.681115 4.607135 46 H 5.808968 6.878081 8.454574 6.377216 4.041231 47 H 5.372693 6.965361 8.864421 7.543105 5.155834 48 H 6.703283 8.112593 9.924794 8.087694 5.702723 41 42 43 44 45 41 H 0.000000 42 H 4.291289 0.000000 43 H 4.953930 2.522943 0.000000 44 H 4.477063 5.989586 4.533651 0.000000 45 H 4.567107 7.200579 6.087151 1.772236 0.000000 46 H 3.494835 6.393032 6.056475 4.767274 4.408127 47 H 4.896585 6.872472 5.984038 4.909719 4.823198 48 H 3.556776 5.130749 4.542093 4.415796 4.737553 46 47 48 46 H 0.000000 47 H 1.775401 0.000000 48 H 1.774650 1.771091 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2295883 0.0722156 0.0655256 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2348812916 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-53453.chk" B after Tr= 0.000038 0.000006 -0.000011 Rot= 1.000000 -0.000000 0.000001 -0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40649283. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2405. Iteration 1 A*A^-1 deviation from orthogonality is 2.05D-15 for 1396 612. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2979. Iteration 1 A^-1*A deviation from orthogonality is 2.27D-15 for 2818 2697. Error on total polarization charges = 0.00935 SCF Done: E(RAPF) = -1794.20712089 A.U. after 4 cycles NFock= 4 Conv=0.48D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000084 0.000000207 0.000000114 2 9 0.000000372 0.000000762 0.000000486 3 9 0.000000004 0.000000686 0.000000069 4 8 0.000000019 -0.000000030 0.000000002 5 7 0.000000271 -0.000000200 0.000000630 6 7 0.000000335 -0.000000258 0.000000411 7 7 0.000000770 -0.000000232 0.000000792 8 7 -0.000000014 -0.000000157 -0.000000273 9 7 -0.000000471 -0.000001666 -0.000000880 10 6 0.000000407 -0.000000334 0.000000382 11 6 0.000000489 0.000000046 0.000000568 12 6 0.000000312 0.000000200 0.000000290 13 6 0.000000092 0.000000262 0.000000111 14 6 -0.000000024 0.000000318 -0.000000017 15 6 -0.000000282 0.000000688 -0.000000198 16 6 -0.000000249 0.000000271 -0.000000004 17 6 -0.000000190 -0.000000103 -0.000000197 18 6 -0.000000173 -0.000000168 -0.000000141 19 6 -0.000000326 -0.000001390 -0.000000718 20 6 -0.000000209 -0.000000539 -0.000000444 21 6 -0.000000216 -0.000000756 -0.000000337 22 6 -0.000000364 -0.000001015 -0.000000483 23 6 -0.000000273 -0.000001180 -0.000000603 24 6 -0.000000330 -0.000000892 -0.000000665 25 6 -0.000000329 -0.000000579 -0.000000540 26 6 0.000000037 0.000000584 0.000000099 27 6 0.000000031 0.000000483 0.000000138 28 6 0.000000029 0.000000727 0.000000167 29 6 0.000000179 0.000000971 0.000000323 30 6 0.000000172 0.000000992 0.000000546 31 6 0.000000073 0.000000772 0.000000387 32 1 0.000000443 -0.000000643 0.000000497 33 1 0.000000486 0.000000329 0.000000659 34 1 -0.000000070 -0.000000076 -0.000000049 35 1 0.000000048 0.000000637 0.000000125 36 1 -0.000000154 -0.000000203 -0.000000201 37 1 -0.000000102 -0.000000747 -0.000000266 38 1 -0.000000241 -0.000001219 -0.000000495 39 1 -0.000000404 -0.000000964 -0.000000731 40 1 -0.000000286 -0.000000466 -0.000000482 41 1 -0.000000099 0.000000333 -0.000000012 42 1 0.000000160 0.000001145 0.000000382 43 1 0.000000278 0.000001192 0.000000563 44 1 0.000000327 0.000000320 0.000000517 45 1 0.000000237 -0.000000045 0.000000281 46 1 -0.000000312 0.000000452 -0.000000329 47 1 -0.000000309 0.000000705 -0.000000297 48 1 -0.000000231 0.000000781 -0.000000179 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001666 RMS 0.000000499 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000199 RMS 0.000000049 Search for a local minimum. Step number 34 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 34 DE= 1.91D-11 DEPred=-2.31D-11 R=-8.27D-01 Trust test=-8.27D-01 RLast= 1.15D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 0 0 0 -1 0 0 -1 0 0 0 0 0 0 0 0 ITU= 0 1 0 0 1 1 -1 1 -1 1 -1 -1 1 0 Eigenvalues --- 0.00214 0.00256 0.00307 0.00393 0.00563 Eigenvalues --- 0.00800 0.00938 0.01233 0.01412 0.01624 Eigenvalues --- 0.01793 0.01894 0.02047 0.02067 0.02071 Eigenvalues --- 0.02129 0.02140 0.02168 0.02177 0.02183 Eigenvalues --- 0.02188 0.02202 0.02211 0.02218 0.02229 Eigenvalues --- 0.02236 0.02254 0.02263 0.02298 0.02406 Eigenvalues --- 0.02448 0.02490 0.03099 0.04547 0.04664 Eigenvalues --- 0.04840 0.05075 0.05462 0.05545 0.05584 Eigenvalues --- 0.05806 0.05984 0.06065 0.06665 0.07094 Eigenvalues --- 0.07367 0.08465 0.08569 0.09777 0.12604 Eigenvalues --- 0.15029 0.15481 0.15802 0.15876 0.15941 Eigenvalues --- 0.15997 0.16000 0.16002 0.16005 0.16012 Eigenvalues --- 0.16021 0.16065 0.16146 0.16904 0.18456 Eigenvalues --- 0.18961 0.19320 0.20590 0.22014 0.22071 Eigenvalues --- 0.22397 0.22914 0.23029 0.23347 0.23818 Eigenvalues --- 0.24119 0.24567 0.24690 0.24868 0.24976 Eigenvalues --- 0.25074 0.25178 0.25792 0.25889 0.26744 Eigenvalues --- 0.27373 0.28020 0.29261 0.29455 0.30842 Eigenvalues --- 0.32081 0.33570 0.34443 0.34474 0.34541 Eigenvalues --- 0.34631 0.34666 0.34798 0.34883 0.35333 Eigenvalues --- 0.35414 0.35452 0.35479 0.35496 0.35506 Eigenvalues --- 0.35683 0.35893 0.35970 0.36467 0.36935 Eigenvalues --- 0.39419 0.40390 0.40965 0.41886 0.42303 Eigenvalues --- 0.42851 0.43876 0.45369 0.45568 0.46605 Eigenvalues --- 0.46684 0.46811 0.46916 0.47515 0.47549 Eigenvalues --- 0.47988 0.48371 0.49481 0.51256 0.52042 Eigenvalues --- 0.52359 0.53697 0.54376 0.56253 0.59180 Eigenvalues --- 0.62817 0.67707 1.25976 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 34 33 32 31 30 29 28 27 26 25 RFO step: Lambda=-3.65468909D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.14140662D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002454 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28399 -0.00000 0.00000 -0.00000 -0.00000 3.28399 R2 3.24078 -0.00000 0.00000 -0.00000 -0.00000 3.24078 R3 2.56040 -0.00000 0.00000 -0.00000 -0.00000 2.56039 R4 2.54003 0.00000 0.00000 -0.00000 -0.00000 2.54003 R5 2.65202 0.00000 0.00000 0.00000 0.00000 2.65202 R6 1.84701 0.00000 0.00000 -0.00000 -0.00000 1.84701 R7 2.55187 -0.00000 0.00000 -0.00000 -0.00000 2.55187 R8 2.54375 0.00000 0.00000 0.00000 0.00000 2.54376 R9 2.73198 -0.00000 0.00000 0.00000 0.00000 2.73198 R10 2.49770 -0.00000 0.00000 0.00000 0.00000 2.49770 R11 2.56659 -0.00000 0.00000 -0.00000 -0.00000 2.56659 R12 2.49785 0.00000 0.00000 0.00000 0.00000 2.49786 R13 2.46561 0.00000 0.00000 0.00000 0.00000 2.46561 R14 2.60519 0.00000 0.00000 0.00000 0.00000 2.60519 R15 2.19787 -0.00000 0.00000 0.00000 0.00000 2.19787 R16 2.04441 -0.00000 0.00000 -0.00000 -0.00000 2.04441 R17 2.04293 0.00000 0.00000 0.00000 0.00000 2.04293 R18 2.93706 0.00000 0.00000 0.00000 0.00000 2.93706 R19 2.06209 0.00000 0.00000 -0.00000 -0.00000 2.06209 R20 2.06233 -0.00000 0.00000 -0.00000 -0.00000 2.06233 R21 2.95973 -0.00000 0.00000 -0.00000 -0.00000 2.95973 R22 2.88182 0.00000 0.00000 0.00000 0.00000 2.88182 R23 2.89967 -0.00000 0.00000 -0.00000 -0.00000 2.89967 R24 2.84265 0.00000 0.00000 0.00000 0.00000 2.84265 R25 2.06638 0.00000 0.00000 0.00000 0.00000 2.06638 R26 2.06435 0.00000 0.00000 0.00000 0.00000 2.06435 R27 2.06555 -0.00000 0.00000 -0.00000 -0.00000 2.06555 R28 2.06492 0.00000 0.00000 0.00000 0.00000 2.06492 R29 2.59246 0.00000 0.00000 0.00000 0.00000 2.59246 R30 2.04197 0.00000 0.00000 -0.00000 -0.00000 2.04197 R31 2.77702 -0.00000 0.00000 0.00000 0.00000 2.77702 R32 2.70086 0.00000 0.00000 -0.00000 -0.00000 2.70086 R33 2.65142 0.00000 0.00000 0.00000 0.00000 2.65142 R34 2.65026 0.00000 0.00000 0.00000 0.00000 2.65026 R35 2.61765 -0.00000 0.00000 -0.00000 -0.00000 2.61765 R36 2.05050 -0.00000 0.00000 -0.00000 -0.00000 2.05050 R37 2.65080 0.00000 0.00000 0.00000 0.00000 2.65080 R38 2.04971 0.00000 0.00000 -0.00000 -0.00000 2.04971 R39 2.64891 0.00000 0.00000 -0.00000 -0.00000 2.64891 R40 2.61958 0.00000 0.00000 0.00000 0.00000 2.61958 R41 2.04993 0.00000 0.00000 0.00000 0.00000 2.04993 R42 2.04882 -0.00000 0.00000 -0.00000 -0.00000 2.04882 R43 2.63789 -0.00000 0.00000 -0.00000 -0.00000 2.63789 R44 2.63943 -0.00000 0.00000 -0.00000 -0.00000 2.63943 R45 2.62049 0.00000 0.00000 0.00000 0.00000 2.62049 R46 2.04610 -0.00000 0.00000 -0.00000 -0.00000 2.04610 R47 2.61997 0.00000 0.00000 0.00000 0.00000 2.61997 R48 2.62934 0.00000 0.00000 0.00000 0.00000 2.62934 R49 2.04877 0.00000 0.00000 0.00000 0.00000 2.04877 R50 2.61846 -0.00000 0.00000 -0.00000 -0.00000 2.61846 R51 2.04931 0.00000 0.00000 0.00000 0.00000 2.04931 A1 1.56409 0.00000 0.00000 0.00000 0.00000 1.56409 A2 1.85758 0.00000 0.00000 0.00000 0.00000 1.85758 A3 1.91338 -0.00000 0.00000 -0.00000 -0.00000 1.91338 A4 2.11061 -0.00000 0.00000 -0.00000 -0.00000 2.11061 A5 2.25878 0.00000 0.00000 0.00000 0.00000 2.25878 A6 1.78733 0.00000 0.00000 0.00000 0.00000 1.78734 A7 1.78476 -0.00000 0.00000 0.00000 0.00000 1.78476 A8 1.96107 -0.00000 0.00000 -0.00000 -0.00000 1.96107 A9 2.01072 0.00000 0.00000 0.00000 0.00000 2.01072 A10 2.12132 -0.00000 0.00000 -0.00000 -0.00000 2.12132 A11 2.15113 -0.00000 0.00000 0.00000 0.00000 2.15113 A12 1.92858 -0.00000 0.00000 -0.00000 -0.00000 1.92858 A13 2.14607 0.00000 0.00000 0.00000 0.00000 2.14607 A14 2.20848 -0.00000 0.00000 0.00000 0.00000 2.20848 A15 1.96939 -0.00000 0.00000 -0.00000 -0.00000 1.96939 A16 1.89858 0.00000 0.00000 0.00000 0.00000 1.89858 A17 1.85784 -0.00000 0.00000 -0.00000 -0.00000 1.85784 A18 1.92835 -0.00000 0.00000 0.00000 0.00000 1.92835 A19 1.91199 0.00000 0.00000 -0.00000 -0.00000 1.91199 A20 1.89515 -0.00000 0.00000 0.00000 0.00000 1.89515 A21 1.91794 0.00000 0.00000 -0.00000 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0.00106 D121 3.13882 -0.00000 0.00000 0.00000 0.00000 3.13882 D122 -0.00061 0.00000 0.00000 0.00000 0.00000 -0.00061 D123 -0.00349 -0.00000 0.00000 0.00000 0.00000 -0.00349 D124 3.14026 0.00000 0.00000 0.00000 0.00000 3.14026 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000139 0.000006 NO RMS Displacement 0.000025 0.000004 NO Predicted change in Energy=-1.283861D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965004 7.977807 6.696179 2 9 0 -2.000555 10.814036 2.790448 3 9 0 2.384585 9.355869 -0.047437 4 8 0 1.084287 8.430112 4.473325 5 7 0 1.112236 11.209732 5.093614 6 7 0 2.117105 10.937283 5.953597 7 7 0 2.694611 12.634662 4.573019 8 7 0 -0.488043 7.380433 6.491701 9 7 0 3.764724 4.202465 11.976112 10 6 0 3.038855 11.816499 5.601009 11 6 0 1.474431 12.219238 4.280170 12 6 0 -0.110568 10.438705 5.111380 13 6 0 -0.053999 9.196429 4.179093 14 6 0 -1.351652 8.342120 4.377333 15 6 0 -1.365907 7.116380 3.454371 16 6 0 -1.473550 7.894175 5.808173 17 6 0 -2.183210 7.277920 8.052647 18 6 0 -0.863214 7.031638 7.771604 19 6 0 2.980868 4.684903 11.265097 20 6 0 0.124511 6.436285 8.682370 21 6 0 -0.109848 6.366551 10.063973 22 6 0 0.820455 5.791090 10.913778 23 6 0 2.016713 5.277020 10.391876 24 6 0 2.266434 5.348603 9.014413 25 6 0 1.326451 5.923449 8.173224 26 6 0 0.067772 9.647530 2.727444 27 6 0 1.184453 9.289981 1.969982 28 6 0 1.297007 9.716444 0.655295 29 6 0 0.330560 10.498855 0.042111 30 6 0 -0.788115 10.862853 0.785096 31 6 0 -0.898401 10.436319 2.098821 32 1 0 3.991811 11.872391 6.110089 33 1 0 0.826400 12.616659 3.511520 34 1 0 0.907646 7.989450 5.327674 35 1 0 -2.211411 8.975232 4.141369 36 1 0 -2.733404 7.070021 8.959112 37 1 0 -1.019845 6.780933 10.485377 38 1 0 0.631558 5.744493 11.980848 39 1 0 3.191777 4.951546 8.610890 40 1 0 1.515273 5.972380 7.106724 41 1 0 1.959304 8.679499 2.416373 42 1 0 0.452546 10.813413 -0.988220 43 1 0 -1.576573 11.472909 0.358251 44 1 0 -0.940308 11.089430 4.830614 45 1 0 -0.256499 10.114581 6.143205 46 1 0 -0.483926 6.497377 3.634080 47 1 0 -2.259252 6.513445 3.636413 48 1 0 -1.368446 7.423870 2.405822 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.922306 0.000000 3 F 8.717426 5.423033 0.000000 4 O 4.641381 4.246342 4.794276 0.000000 5 N 5.444029 3.892379 5.611246 2.848127 0.000000 6 N 5.927711 5.193826 6.211668 3.089308 1.350393 7 N 7.630554 5.341987 5.674082 4.503479 2.192111 8 N 2.556170 5.270350 7.410442 2.765481 4.379392 9 N 9.349874 12.701486 13.154014 9.019399 10.173803 10 C 7.209804 5.856606 6.195782 4.069352 2.082660 11 C 6.598138 4.033533 5.268343 3.814052 1.346097 12 C 4.088449 3.016563 5.831956 2.422651 1.445700 13 C 4.036672 2.886879 4.882178 1.403391 2.499969 14 C 2.848277 3.008264 5.879263 2.439416 3.847987 15 C 3.715978 3.810017 5.598585 2.961014 5.058047 16 C 1.737810 4.232020 7.163095 2.934549 4.264951 17 C 1.714949 6.342572 9.528588 4.981529 5.922415 18 C 2.543481 6.357043 8.779957 4.077638 5.341396 19 C 8.189727 11.584496 12.253445 7.984472 9.173462 20 C 3.983259 7.641686 9.478472 4.755268 6.053146 21 C 4.700010 8.732644 10.835074 6.077795 7.046585 22 C 6.074502 9.958744 11.631956 6.965162 7.957458 23 C 6.765347 10.226372 11.213902 6.770573 8.005419 24 C 6.297211 9.317505 9.909049 5.613791 7.145465 25 C 4.981831 7.997568 8.971088 4.475630 6.121657 26 C 5.266552 2.375434 3.626658 2.358709 3.021612 27 C 6.424698 3.624940 2.348326 2.648798 3.667115 28 C 7.594727 4.078909 1.344125 4.034507 4.686440 29 C 7.841751 3.617567 2.352329 4.948076 5.160818 30 C 6.928438 2.343892 3.609727 4.798661 4.721757 31 C 5.608105 1.354903 4.068389 3.687030 3.689121 32 H 7.994284 6.931709 6.843331 4.793952 3.124786 33 H 6.784965 3.429441 5.072166 4.303342 2.136391 34 H 4.107355 4.782618 5.739361 0.977393 3.235253 35 H 2.844260 2.291429 6.230101 3.356930 4.116600 36 H 2.449199 7.253077 10.608338 6.045403 6.846038 37 H 4.424270 8.742977 11.364884 6.579660 7.295967 38 H 6.771313 10.820894 12.680489 7.986265 8.805334 39 H 7.122522 9.757389 9.747628 5.801843 7.473996 40 H 4.925766 7.377867 7.961515 3.627808 5.625381 41 H 6.561854 4.514052 2.590116 2.249199 3.779844 42 H 8.875263 4.505112 2.596590 5.992303 6.130331 43 H 7.369723 2.555280 4.509679 5.768242 5.451845 44 H 4.154748 2.315652 6.152685 3.361341 2.072819 45 H 3.493936 3.843429 6.773109 2.724636 2.043143 46 H 4.209973 4.652464 5.472924 2.626611 5.185003 47 H 3.464767 4.390634 6.573838 3.943766 5.962004 48 H 4.611183 3.469975 4.882247 3.361991 5.264101 6 7 8 9 10 6 N 0.000000 7 N 2.262875 0.000000 8 N 4.441568 6.435646 0.000000 9 N 9.183850 11.271773 7.633104 0.000000 10 C 1.321727 1.358182 5.736812 9.957024 0.000000 11 C 2.203814 1.321808 5.670644 11.346436 2.086681 12 C 2.433194 3.602928 3.376507 10.051523 3.472307 13 C 3.300474 4.419443 2.972270 10.015778 4.295620 14 C 4.609962 5.902241 2.478147 10.052635 5.731076 15 C 5.742542 6.941945 3.172655 10.365054 6.789778 16 C 4.708976 6.432060 1.304747 8.894476 5.982419 17 C 6.024090 8.037141 2.306655 7.760794 7.340244 18 C 5.238465 7.367696 1.378609 6.862938 6.544655 19 C 8.249265 10.395409 6.487260 1.163064 9.107410 20 C 5.628109 7.868421 2.462858 5.393499 6.850904 21 C 6.538050 8.792313 3.732575 4.832375 7.715847 22 C 7.264159 9.515890 4.877802 3.510128 8.333809 23 C 7.193536 9.404974 5.090139 2.592299 8.170799 24 C 6.373714 8.543768 4.252006 3.511434 7.354021 25 C 5.539893 7.737811 2.871013 4.834140 6.654070 26 C 4.033769 4.385133 4.429253 11.351389 4.667883 27 C 4.410514 4.499252 5.185514 11.517953 4.796505 28 C 5.498637 5.081127 6.535058 12.831776 5.648393 29 C 6.191093 5.538911 7.210539 13.923304 6.322373 30 C 5.929523 5.442155 6.691982 13.795939 6.224802 31 C 4.919709 4.885090 5.366957 12.576428 5.447220 32 H 2.100819 2.150900 6.355502 9.658652 1.081856 33 H 3.232641 2.148794 6.166628 12.291531 3.146614 34 H 3.247197 5.033959 1.916718 8.167366 4.388971 35 H 5.086243 6.135699 3.322265 10.948822 6.145620 36 H 6.893204 8.925603 3.350541 7.716919 8.192977 37 H 6.903095 9.111492 4.073286 5.635857 8.104752 38 H 8.093187 10.325045 5.836142 3.492077 9.130536 39 H 6.636654 8.693782 4.891986 3.494869 7.497355 40 H 5.132462 7.224715 2.524706 5.648324 6.224323 41 H 4.199339 4.564550 4.928019 10.709434 4.598707 42 H 7.139672 6.266672 8.283675 14.924780 7.149344 43 H 6.725923 6.112033 7.453352 14.709299 6.993335 44 H 3.260677 3.958122 4.089060 10.982976 4.117751 45 H 2.519282 4.186327 2.765977 9.227467 3.748313 46 H 5.644314 6.975024 2.990953 9.638835 6.676214 47 H 6.640195 7.930151 3.470090 10.544169 7.749320 48 H 6.089322 6.953957 4.179880 11.327724 6.994905 11 12 13 14 15 11 C 0.000000 12 C 2.524566 0.000000 13 C 3.388759 1.554224 0.000000 14 C 4.798774 2.544559 1.566220 0.000000 15 C 5.898187 3.919106 2.563772 1.534438 0.000000 16 C 5.452665 2.969491 2.522874 1.504267 2.481317 17 C 7.212943 4.789307 4.818573 3.915603 4.673139 18 C 6.675769 4.387638 4.271684 3.671104 4.347227 19 C 10.383871 8.973932 8.931727 8.921169 9.263584 20 C 7.392171 5.369040 5.284862 4.934025 5.478672 21 C 8.379514 6.411755 6.530171 6.146773 6.769547 22 C 9.260320 7.492326 7.597170 7.345129 7.885387 23 C 9.265064 7.684526 7.632056 7.544232 7.934377 24 C 8.381286 6.840536 6.600795 6.599560 6.872627 25 C 7.403697 5.641582 5.345196 5.237461 5.562325 26 C 3.317127 2.518118 1.524993 2.537911 2.998429 27 C 3.741872 3.586786 2.534302 3.622928 3.665008 28 C 4.408534 4.728596 3.809564 4.770506 4.656851 29 C 4.714796 5.088783 4.354173 5.125963 5.095356 30 C 4.378862 4.399513 3.851638 4.424459 4.636262 31 C 3.683397 3.113873 2.564737 3.127735 3.616362 32 H 3.131471 4.458967 5.220928 6.634595 7.640524 33 H 1.081069 2.860236 3.594264 4.874959 5.921363 34 H 4.394271 2.661277 1.923745 2.476277 3.072549 35 H 4.912054 2.737922 2.169051 1.093480 2.154570 36 H 8.130978 5.747377 5.877874 4.951785 5.672246 37 H 8.619812 6.563986 6.821781 6.313129 7.047505 38 H 10.096198 8.353201 8.558811 8.276124 8.864127 39 H 8.632714 7.298011 6.942255 7.075432 7.214477 40 H 6.856698 5.154882 4.629053 4.613513 4.790576 41 H 4.029714 3.826518 2.725396 3.862850 3.818089 42 H 5.547659 6.136988 5.438046 6.176696 6.058996 43 H 5.024647 5.080451 4.701002 5.099553 5.348801 44 H 2.722209 1.091211 2.189402 2.814673 4.226145 45 H 3.300999 1.091336 2.177555 2.731169 4.177298 46 H 6.082128 4.225621 2.786889 2.169896 1.092406 47 H 6.849153 4.711692 3.515117 2.171809 1.093040 48 H 5.881384 4.241642 2.830940 2.174930 1.092708 16 17 18 19 20 16 C 0.000000 17 C 2.433321 0.000000 18 C 2.229695 1.371871 0.000000 19 C 7.740755 6.611451 5.699880 0.000000 20 C 3.597256 2.535839 1.469538 4.230437 0.000000 21 C 4.722833 3.029003 2.502970 3.717952 1.403073 22 C 5.979350 4.406670 3.774515 2.452440 2.424829 23 C 6.327856 5.207201 4.270654 1.429236 2.801202 24 C 5.545033 4.944350 3.764555 2.452855 2.425106 25 C 4.161398 3.763888 2.486768 3.718974 1.402459 26 C 3.865336 6.248181 5.757879 10.295889 6.765830 27 C 4.872881 7.237981 6.553768 10.527727 7.370428 28 C 6.127708 8.531068 7.906743 11.862533 8.750321 29 C 6.579259 8.992339 8.555218 12.914395 9.549922 30 C 5.874877 8.222855 7.968384 12.735884 9.099139 31 C 4.533496 6.861069 6.616159 11.495571 7.771084 32 H 6.766648 7.938110 7.054416 8.902590 7.150097 33 H 5.732909 7.627695 7.224651 11.299224 8.088718 34 H 2.431060 4.181525 3.166409 7.104314 3.778837 35 H 2.119283 4.263773 4.332875 9.803785 5.702936 36 H 3.492116 1.080562 2.215685 6.607516 2.940389 37 H 4.829222 2.742004 2.729826 4.583341 2.163138 38 H 6.866915 5.070018 4.648529 2.674750 3.408171 39 H 6.187048 5.883378 4.634019 2.675892 3.408471 40 H 3.783199 4.034598 2.687246 4.593216 2.152228 41 H 4.889328 7.133893 6.273798 9.762188 6.903708 42 H 7.643478 10.059036 9.631592 13.931792 10.620130 43 H 6.520705 8.784627 8.671307 13.631089 9.876852 44 H 3.383730 5.143337 5.012090 9.889195 6.133647 45 H 2.554147 3.924899 3.538973 8.136076 4.485799 46 H 2.767143 4.797973 4.189080 8.574514 5.085190 47 H 2.690778 4.482559 4.395140 9.433942 5.581216 48 H 3.436310 5.707169 5.403769 10.242325 6.526814 21 22 23 24 25 21 C 0.000000 22 C 1.385203 0.000000 23 C 2.411816 1.402741 0.000000 24 C 2.790074 2.427806 1.401745 0.000000 25 C 2.415414 2.790016 2.411793 1.386223 0.000000 26 C 8.038720 9.080459 9.035665 7.927223 6.716366 27 C 8.702548 9.610735 9.366152 8.144271 7.059314 28 C 10.085843 10.994179 10.725085 9.481174 8.420626 29 C 10.849314 11.857327 11.714448 10.524966 9.383024 30 C 10.333167 11.441175 11.461187 10.366237 9.135291 31 C 8.979336 10.111187 10.192694 9.150216 7.887607 32 H 7.922820 8.373479 8.107627 7.346552 6.837440 33 H 9.103574 10.068856 10.130471 9.229310 8.171940 34 H 5.108975 6.003745 5.850935 4.734176 3.541316 35 H 6.804339 8.074435 8.403728 7.546529 6.171362 36 H 2.932343 4.252799 5.275536 5.288169 4.291233 37 H 1.085076 2.133078 3.389864 3.874911 3.403885 38 H 2.147336 1.084662 2.159171 3.410175 3.874649 39 H 3.874843 3.410468 2.158384 1.084778 2.148391 40 H 3.397309 3.874184 3.395171 2.143039 1.084191 41 H 8.253296 9.046866 8.671147 7.397521 6.413864 42 H 11.926518 12.923492 12.751660 11.541534 10.421493 43 H 11.064682 12.224891 12.327788 11.278517 10.014882 44 H 7.098119 8.256972 8.570631 7.793874 6.557332 45 H 5.426017 6.527693 6.827935 6.109302 4.918567 46 H 6.442093 7.429283 7.308233 6.150783 4.920436 47 H 6.779015 7.935140 8.090050 7.124716 5.812747 48 H 7.832577 8.935467 8.935620 7.822567 6.540387 26 27 28 29 30 26 C 0.000000 27 C 1.395911 0.000000 28 C 2.410304 1.386701 0.000000 29 C 2.829280 2.430473 1.386428 0.000000 30 C 2.445868 2.787276 2.383030 1.391386 0.000000 31 C 1.396727 2.380961 2.724299 2.396730 1.385629 32 H 5.638295 5.629439 6.454831 7.218845 7.226507 33 H 3.163230 3.683929 4.097650 4.094844 3.621586 34 H 3.196218 3.611384 4.996522 5.879398 5.636228 35 H 2.765112 4.043004 5.001110 5.058356 4.105296 36 H 7.302317 8.314191 9.602143 10.032831 9.218691 37 H 8.341811 9.146923 10.517392 11.167289 10.526691 38 H 10.058680 10.634549 12.020290 12.854105 12.391850 39 H 8.150252 8.182483 9.464982 10.601093 10.584240 40 H 5.897464 6.123891 7.462345 8.473564 8.317771 41 H 2.147496 1.082750 2.148322 3.405875 3.869937 42 H 3.913246 3.406977 2.148860 1.084163 2.164793 43 H 3.413056 3.871190 3.380956 2.164689 1.084449 44 H 2.742012 3.991973 4.931933 4.989354 4.054716 45 H 3.462761 4.491336 5.717433 6.141307 5.436162 46 H 3.324127 3.653949 4.733632 5.438516 5.221745 47 H 4.007962 4.727077 5.638550 5.958996 5.404776 48 H 2.666613 3.192118 3.927452 4.234299 3.845795 31 32 33 34 35 31 C 0.000000 32 H 6.485888 0.000000 33 H 3.118419 4.162490 0.000000 34 H 4.435591 5.020107 4.971527 0.000000 35 H 2.833862 7.123858 4.783827 3.479599 0.000000 36 H 7.858931 8.741179 8.550652 5.223978 5.207010 37 H 9.149367 8.377516 9.278954 5.637165 6.817713 38 H 11.045745 9.127336 10.908445 7.027147 8.943019 39 H 9.445599 7.402172 9.505396 5.022511 8.084622 40 H 7.129633 6.475851 7.585940 2.757318 5.630154 41 H 3.369531 5.288590 4.240761 3.171407 4.523045 42 H 3.390734 8.002113 4.862008 6.933426 6.065332 43 H 2.136356 8.015617 4.126202 6.557514 4.577487 44 H 2.809093 5.155180 2.682106 3.643060 2.561366 45 H 4.107626 4.597731 3.789305 2.556660 3.021117 46 H 4.247832 7.419812 6.259200 2.651605 3.062893 47 H 4.427759 8.597277 6.840035 3.881778 2.513497 48 H 3.064317 7.889441 5.744995 3.746691 2.475770 36 37 38 39 40 36 H 0.000000 37 H 2.312864 0.000000 38 H 4.712843 2.457188 0.000000 39 H 6.302140 4.959649 4.305822 0.000000 40 H 4.763131 4.300683 4.958828 2.472909 0.000000 41 H 8.210929 8.808445 10.092391 7.334075 5.433696 42 H 11.095615 12.250398 13.925614 11.576173 9.491739 43 H 9.731314 11.175117 13.144404 11.548652 9.238897 44 H 6.034512 7.109558 9.064489 8.308925 6.115126 45 H 4.830501 5.527238 7.346047 6.681093 4.607101 46 H 5.808962 6.878072 8.454565 6.377226 4.041246 47 H 5.372684 6.965342 8.864405 7.543121 5.155856 48 H 6.703278 8.112588 9.924789 8.087699 5.702731 41 42 43 44 45 41 H 0.000000 42 H 4.291289 0.000000 43 H 4.953930 2.522943 0.000000 44 H 4.477062 5.989579 4.533643 0.000000 45 H 4.567113 7.200578 6.087145 1.772236 0.000000 46 H 3.494830 6.393028 6.056471 4.767277 4.408128 47 H 4.896581 6.872467 5.984035 4.909723 4.823195 48 H 3.556773 5.130744 4.542089 4.415796 4.737550 46 47 48 46 H 0.000000 47 H 1.775401 0.000000 48 H 1.774650 1.771091 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2295883 0.0722157 0.0655256 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2350367908 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-53453.chk" B after Tr= -0.000027 -0.000004 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= 40649283. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 2023. Iteration 1 A*A^-1 deviation from orthogonality is 1.92D-15 for 1436 982. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1501. Iteration 1 A^-1*A deviation from orthogonality is 2.17D-15 for 2984 2761. Error on total polarization charges = 0.00935 SCF Done: E(RAPF) = -1794.20712089 A.U. after 4 cycles NFock= 4 Conv=0.41D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000104 0.000000246 0.000000024 2 9 0.000000186 0.000000843 0.000000428 3 9 -0.000000040 0.000000711 0.000000091 4 8 -0.000000038 0.000000150 -0.000000279 5 7 0.000000406 0.000000128 0.000000382 6 7 0.000000424 -0.000000406 0.000000460 7 7 0.000000353 -0.000000096 0.000000527 8 7 -0.000000214 0.000000053 -0.000000182 9 7 -0.000000456 -0.000001634 -0.000000882 10 6 0.000000461 -0.000000569 0.000000587 11 6 0.000000470 0.000000020 0.000000683 12 6 0.000000366 0.000000042 0.000000326 13 6 0.000000100 0.000000440 0.000000158 14 6 -0.000000056 0.000000321 0.000000031 15 6 -0.000000272 0.000000583 -0.000000175 16 6 -0.000000042 0.000000099 -0.000000117 17 6 -0.000000054 -0.000000021 -0.000000248 18 6 -0.000000146 -0.000000400 -0.000000120 19 6 -0.000000380 -0.000001445 -0.000000741 20 6 -0.000000214 -0.000000510 -0.000000392 21 6 -0.000000175 -0.000000761 -0.000000451 22 6 -0.000000143 -0.000001059 -0.000000544 23 6 -0.000000402 -0.000001080 -0.000000606 24 6 -0.000000444 -0.000000890 -0.000000646 25 6 -0.000000256 -0.000000655 -0.000000436 26 6 0.000000206 0.000000468 0.000000253 27 6 0.000000024 0.000000492 0.000000120 28 6 -0.000000008 0.000000732 0.000000197 29 6 0.000000180 0.000000971 0.000000357 30 6 0.000000211 0.000000994 0.000000447 31 6 0.000000169 0.000000811 0.000000288 32 1 0.000000547 -0.000000618 0.000000522 33 1 0.000000578 0.000000267 0.000000786 34 1 -0.000000133 -0.000000113 0.000000056 35 1 0.000000043 0.000000610 0.000000168 36 1 -0.000000096 -0.000000204 -0.000000146 37 1 -0.000000127 -0.000000682 -0.000000265 38 1 -0.000000217 -0.000001201 -0.000000504 39 1 -0.000000430 -0.000000982 -0.000000701 40 1 -0.000000328 -0.000000483 -0.000000487 41 1 -0.000000060 0.000000316 0.000000004 42 1 0.000000157 0.000001129 0.000000425 43 1 0.000000279 0.000001184 0.000000579 44 1 0.000000360 0.000000266 0.000000487 45 1 0.000000225 0.000000011 0.000000332 46 1 -0.000000333 0.000000457 -0.000000347 47 1 -0.000000338 0.000000674 -0.000000305 48 1 -0.000000237 0.000000791 -0.000000147 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001634 RMS 0.000000499 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000206 RMS 0.000000047 Search for a local minimum. Step number 35 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 35 DE= -2.05D-11 DEPred=-1.28D-11 R= 1.59D+00 Trust test= 1.59D+00 RLast= 8.64D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 -1 0 0 0 -1 0 0 -1 0 0 0 0 0 0 0 ITU= 0 0 1 0 0 1 1 -1 1 -1 1 -1 -1 1 0 Eigenvalues --- 0.00214 0.00266 0.00300 0.00398 0.00516 Eigenvalues --- 0.00807 0.00944 0.01262 0.01399 0.01625 Eigenvalues --- 0.01793 0.01899 0.02049 0.02066 0.02070 Eigenvalues --- 0.02129 0.02140 0.02168 0.02177 0.02183 Eigenvalues --- 0.02188 0.02202 0.02211 0.02220 0.02229 Eigenvalues --- 0.02236 0.02255 0.02264 0.02300 0.02407 Eigenvalues --- 0.02449 0.02490 0.03111 0.04556 0.04660 Eigenvalues --- 0.04860 0.05079 0.05459 0.05548 0.05584 Eigenvalues --- 0.05786 0.05996 0.06047 0.06670 0.07086 Eigenvalues --- 0.07375 0.08466 0.08567 0.09786 0.12585 Eigenvalues --- 0.14981 0.15465 0.15825 0.15905 0.15942 Eigenvalues --- 0.15997 0.16000 0.16002 0.16005 0.16013 Eigenvalues --- 0.16021 0.16070 0.16142 0.16886 0.18556 Eigenvalues --- 0.18992 0.19296 0.20583 0.22032 0.22055 Eigenvalues --- 0.22502 0.22912 0.22966 0.23335 0.23798 Eigenvalues --- 0.24078 0.24645 0.24686 0.24850 0.24974 Eigenvalues --- 0.25065 0.25157 0.25795 0.25895 0.26896 Eigenvalues --- 0.27339 0.28021 0.29243 0.29437 0.30821 Eigenvalues --- 0.32095 0.33566 0.34448 0.34470 0.34540 Eigenvalues --- 0.34633 0.34668 0.34800 0.34870 0.35335 Eigenvalues --- 0.35414 0.35452 0.35478 0.35497 0.35506 Eigenvalues --- 0.35685 0.35887 0.35969 0.36467 0.36973 Eigenvalues --- 0.39419 0.40430 0.40939 0.41882 0.42308 Eigenvalues --- 0.42868 0.44004 0.45371 0.45580 0.46601 Eigenvalues --- 0.46723 0.46812 0.47027 0.47518 0.47533 Eigenvalues --- 0.47989 0.48368 0.49458 0.51337 0.52006 Eigenvalues --- 0.52277 0.53687 0.54384 0.56190 0.59176 Eigenvalues --- 0.62778 0.67700 1.25985 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 35 34 33 32 31 30 29 28 27 26 RFO step: Lambda=-3.12510993D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.14283153D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002301 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28399 0.00000 0.00000 0.00000 0.00000 3.28399 R2 3.24078 -0.00000 0.00000 0.00000 0.00000 3.24078 R3 2.56039 0.00000 0.00000 0.00000 0.00000 2.56040 R4 2.54003 -0.00000 0.00000 0.00000 0.00000 2.54003 R5 2.65202 -0.00000 0.00000 -0.00000 -0.00000 2.65202 R6 1.84701 0.00000 0.00000 0.00000 0.00000 1.84701 R7 2.55187 0.00000 0.00000 0.00000 0.00000 2.55187 R8 2.54376 -0.00000 0.00000 -0.00000 -0.00000 2.54375 R9 2.73198 -0.00000 0.00000 -0.00000 -0.00000 2.73198 R10 2.49770 -0.00000 0.00000 -0.00000 -0.00000 2.49770 R11 2.56659 0.00000 0.00000 0.00000 0.00000 2.56659 R12 2.49786 -0.00000 0.00000 -0.00000 -0.00000 2.49785 R13 2.46561 -0.00000 0.00000 -0.00000 -0.00000 2.46561 R14 2.60519 0.00000 0.00000 -0.00000 -0.00000 2.60519 R15 2.19787 -0.00000 0.00000 -0.00000 -0.00000 2.19787 R16 2.04441 0.00000 0.00000 0.00000 0.00000 2.04441 R17 2.04293 -0.00000 0.00000 -0.00000 -0.00000 2.04293 R18 2.93706 -0.00000 0.00000 -0.00000 -0.00000 2.93706 R19 2.06209 -0.00000 0.00000 0.00000 0.00000 2.06209 R20 2.06233 0.00000 0.00000 0.00000 0.00000 2.06233 R21 2.95973 0.00000 0.00000 0.00000 0.00000 2.95973 R22 2.88182 0.00000 0.00000 -0.00000 -0.00000 2.88182 R23 2.89967 0.00000 0.00000 -0.00000 -0.00000 2.89967 R24 2.84265 -0.00000 0.00000 -0.00000 -0.00000 2.84265 R25 2.06638 -0.00000 0.00000 -0.00000 -0.00000 2.06638 R26 2.06435 -0.00000 0.00000 -0.00000 -0.00000 2.06435 R27 2.06555 0.00000 0.00000 0.00000 0.00000 2.06555 R28 2.06492 -0.00000 0.00000 -0.00000 -0.00000 2.06492 R29 2.59246 -0.00000 0.00000 -0.00000 -0.00000 2.59246 R30 2.04197 0.00000 0.00000 0.00000 0.00000 2.04197 R31 2.77702 -0.00000 0.00000 -0.00000 -0.00000 2.77702 R32 2.70086 0.00000 0.00000 0.00000 0.00000 2.70086 R33 2.65142 -0.00000 0.00000 -0.00000 -0.00000 2.65142 R34 2.65026 -0.00000 0.00000 -0.00000 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0.00000 -0.00000 -0.00000 0.00106 D121 3.13882 0.00000 0.00000 -0.00000 -0.00000 3.13882 D122 -0.00061 -0.00000 0.00000 -0.00000 -0.00000 -0.00061 D123 -0.00349 0.00000 0.00000 -0.00000 -0.00000 -0.00349 D124 3.14026 -0.00000 0.00000 -0.00000 -0.00000 3.14026 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000131 0.000006 NO RMS Displacement 0.000023 0.000004 NO Predicted change in Energy=-1.089981D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965002 7.977807 6.696178 2 9 0 -2.000555 10.814031 2.790446 3 9 0 2.384597 9.355882 -0.047429 4 8 0 1.084289 8.430107 4.473323 5 7 0 1.112230 11.209734 5.093614 6 7 0 2.117113 10.937278 5.953578 7 7 0 2.694583 12.634688 4.573023 8 7 0 -0.488043 7.380426 6.491697 9 7 0 3.764718 4.202458 11.976113 10 6 0 3.038850 11.816509 5.600993 11 6 0 1.474403 12.219258 4.280184 12 6 0 -0.110569 10.438697 5.111385 13 6 0 -0.053997 9.196424 4.179093 14 6 0 -1.351649 8.342113 4.377330 15 6 0 -1.365900 7.116374 3.454367 16 6 0 -1.473549 7.894168 5.808170 17 6 0 -2.183208 7.277923 8.052647 18 6 0 -0.863213 7.031635 7.771602 19 6 0 2.980863 4.684896 11.265099 20 6 0 0.124511 6.436282 8.682369 21 6 0 -0.109832 6.366585 10.063976 22 6 0 0.820469 5.791122 10.913782 23 6 0 2.016709 5.277016 10.391876 24 6 0 2.266415 5.348563 9.014408 25 6 0 1.326434 5.923410 8.173219 26 6 0 0.067776 9.647530 2.727446 27 6 0 1.184460 9.289985 1.969986 28 6 0 1.297016 9.716452 0.655301 29 6 0 0.330569 10.498862 0.042115 30 6 0 -0.788109 10.862855 0.785098 31 6 0 -0.898398 10.436318 2.098822 32 1 0 3.991813 11.872401 6.110059 33 1 0 0.826356 12.616688 3.511551 34 1 0 0.907648 7.989444 5.327672 35 1 0 -2.211410 8.975224 4.141364 36 1 0 -2.733400 7.070027 8.959114 37 1 0 -1.019815 6.780997 10.485382 38 1 0 0.631585 5.744553 11.980856 39 1 0 3.191744 4.951477 8.610883 40 1 0 1.515243 5.972315 7.106716 41 1 0 1.959311 8.679504 2.416378 42 1 0 0.452557 10.813423 -0.988214 43 1 0 -1.576567 11.472910 0.358253 44 1 0 -0.940314 11.089418 4.830623 45 1 0 -0.256494 10.114570 6.143209 46 1 0 -0.483919 6.497372 3.634078 47 1 0 -2.259246 6.513437 3.636406 48 1 0 -1.368438 7.423865 2.405819 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.922303 0.000000 3 F 8.717427 5.423033 0.000000 4 O 4.641380 4.246343 4.794274 0.000000 5 N 5.444023 3.892375 5.611240 2.848133 0.000000 6 N 5.927716 5.193821 6.211638 3.089302 1.350393 7 N 7.630546 5.341974 5.674085 4.503497 2.192111 8 N 2.556170 5.270351 7.410443 2.765482 4.379396 9 N 9.349873 12.701486 13.154014 9.019400 10.173810 10 C 7.209806 5.856597 6.195757 4.069356 2.082660 11 C 6.598125 4.033523 5.268359 3.814073 1.346097 12 C 4.088440 3.016567 5.831955 2.422651 1.445700 13 C 4.036669 2.886881 4.882178 1.403391 2.499969 14 C 2.848277 3.008265 5.879265 2.439416 3.847988 15 C 3.715983 3.810019 5.598590 2.961012 5.058048 16 C 1.737811 4.232020 7.163096 2.934549 4.264953 17 C 1.714949 6.342569 9.528588 4.981528 5.922409 18 C 2.543481 6.357042 8.779957 4.077638 5.341395 19 C 8.189726 11.584496 12.253445 7.984473 9.173468 20 C 3.983259 7.641685 9.478472 4.755268 6.053147 21 C 4.700011 8.732631 10.835063 6.077783 7.046561 22 C 6.074502 9.958734 11.631946 6.965153 7.957439 23 C 6.765346 10.226372 11.213902 6.770573 8.005424 24 C 6.297210 9.317515 9.909060 5.613804 7.145495 25 C 4.981830 7.997579 8.971100 4.475644 6.121688 26 C 5.266550 2.375434 3.626658 2.358708 3.021608 27 C 6.424697 3.624940 2.348326 2.648797 3.667111 28 C 7.594727 4.078909 1.344125 4.034505 4.686433 29 C 7.841751 3.617567 2.352329 4.948075 5.160811 30 C 6.928437 2.343892 3.609727 4.798660 4.721750 31 C 5.608102 1.354903 4.068389 3.687029 3.689116 32 H 7.994290 6.931699 6.843294 4.793953 3.124786 33 H 6.784944 3.429430 5.072210 4.303370 2.136391 34 H 4.107355 4.782620 5.739359 0.977393 3.235260 35 H 2.844260 2.291430 6.230102 3.356930 4.116600 36 H 2.449200 7.253074 10.608338 6.045401 6.846030 37 H 4.424271 8.742954 11.364865 6.579640 7.295922 38 H 6.771314 10.820878 12.680473 7.986250 8.805301 39 H 7.122520 9.757407 9.747648 5.801865 7.474045 40 H 4.925763 7.377888 7.961538 3.627840 5.625438 41 H 6.561854 4.514052 2.590116 2.249197 3.779841 42 H 8.875264 4.505112 2.596590 5.992301 6.130323 43 H 7.369721 2.555279 4.509679 5.768241 5.451838 44 H 4.154730 2.315657 6.152689 3.361341 2.072818 45 H 3.493931 3.843437 6.773106 2.724634 2.043144 46 H 4.209978 4.652466 5.472929 2.626608 5.185006 47 H 3.464776 4.390636 6.573843 3.943764 5.962005 48 H 4.611188 3.469977 4.882252 3.361988 5.264101 6 7 8 9 10 6 N 0.000000 7 N 2.262876 0.000000 8 N 4.441577 6.435658 0.000000 9 N 9.183863 11.271799 7.633104 0.000000 10 C 1.321727 1.358182 5.736825 9.957049 0.000000 11 C 2.203814 1.321808 5.670651 11.346452 2.086681 12 C 2.433195 3.602927 3.376503 10.051519 3.472307 13 C 3.300467 4.419449 2.972269 10.015778 4.295619 14 C 4.609962 5.902245 2.478146 10.052635 5.731078 15 C 5.742538 6.941952 3.172654 10.365052 6.789778 16 C 4.708983 6.432064 1.304747 8.894475 5.982426 17 C 6.024096 8.037136 2.306654 7.760792 7.340249 18 C 5.238473 7.367701 1.378609 6.862937 6.544666 19 C 8.249278 10.395433 6.487260 1.163064 9.107434 20 C 5.628119 7.868432 2.462858 5.393499 6.850918 21 C 6.538034 8.792294 3.732572 4.832375 7.715834 22 C 7.264147 9.515878 4.877799 3.510128 8.333800 23 C 7.193549 9.404994 5.090139 2.592299 8.170820 24 C 6.373752 8.543820 4.252009 3.511433 7.354073 25 C 5.539932 7.737861 2.871017 4.834140 6.654121 26 C 4.033753 4.385132 4.429253 11.351389 4.667871 27 C 4.410490 4.499256 5.185514 11.517954 4.796487 28 C 5.498610 5.081126 6.535058 12.831776 5.648370 29 C 6.191069 5.538902 7.210540 13.923304 6.322349 30 C 5.929506 5.442142 6.691983 13.795940 6.224782 31 C 4.919696 4.885080 5.366957 12.576428 5.447205 32 H 2.100819 2.150900 6.355517 9.658684 1.081856 33 H 3.232641 2.148794 6.166633 12.291544 3.146614 34 H 3.247197 5.033977 1.916719 8.167367 4.388981 35 H 5.086244 6.135696 3.322264 10.948821 6.145619 36 H 6.893210 8.925595 3.350540 7.716915 8.192981 37 H 6.903059 9.111445 4.073280 5.635858 8.104714 38 H 8.093162 10.325014 5.836138 3.492077 9.130511 39 H 6.636710 8.693861 4.891991 3.494868 7.497432 40 H 5.132527 7.224795 2.524714 5.648324 6.224402 41 H 4.199313 4.564561 4.928019 10.709434 4.598692 42 H 7.139648 6.266661 8.283675 14.924780 7.149317 43 H 6.725908 6.112016 7.453352 14.709299 6.993315 44 H 3.260680 3.958117 4.089052 10.982968 4.117751 45 H 2.519289 4.186327 2.765973 9.227459 3.748317 46 H 5.644308 6.975036 2.990951 9.638833 6.676216 47 H 6.640194 7.930157 3.470089 10.544168 7.749322 48 H 6.089313 6.953962 4.179879 11.327722 6.994901 11 12 13 14 15 11 C 0.000000 12 C 2.524565 0.000000 13 C 3.388768 1.554223 0.000000 14 C 4.798777 2.544559 1.566221 0.000000 15 C 5.898196 3.919107 2.563772 1.534438 0.000000 16 C 5.452666 2.969488 2.522874 1.504266 2.481318 17 C 7.212932 4.789296 4.818569 3.915603 4.673143 18 C 6.675768 4.387631 4.271682 3.671104 4.347228 19 C 10.383885 8.973927 8.931726 8.921169 9.263583 20 C 7.392175 5.369033 5.284860 4.934025 5.478673 21 C 8.379489 6.411729 6.530158 6.146769 6.769551 22 C 9.260302 7.492303 7.597158 7.345125 7.885391 23 C 9.265075 7.684521 7.632055 7.544231 7.934376 24 C 8.381326 6.840549 6.600805 6.599563 6.872622 25 C 7.403737 5.641598 5.345208 5.237464 5.562319 26 C 3.317135 2.518118 1.524993 2.537912 2.998431 27 C 3.741887 3.586785 2.534301 3.622929 3.665012 28 C 4.408546 4.728596 3.809564 4.770507 4.656856 29 C 4.714801 5.088783 4.354173 5.125964 5.095360 30 C 4.378860 4.399514 3.851638 4.424460 4.636266 31 C 3.683395 3.113875 2.564738 3.127736 3.616364 32 H 3.131471 4.458968 5.220925 6.634597 7.640522 33 H 1.081069 2.860234 3.594278 4.874964 5.921377 34 H 4.394289 2.661276 1.923745 2.476278 3.072547 35 H 4.912051 2.737924 2.169051 1.093480 2.154570 36 H 8.130964 5.747365 5.877871 4.951786 5.672252 37 H 8.619761 6.563942 6.821757 6.313121 7.047511 38 H 10.096163 8.353168 8.558793 8.276119 8.864133 39 H 8.632778 7.298037 6.942274 7.075437 7.214469 40 H 6.856767 5.154918 4.629079 4.613519 4.790565 41 H 4.029735 3.826516 2.725395 3.862852 3.818093 42 H 5.547663 6.136989 5.438046 6.176698 6.059000 43 H 5.024639 5.080454 4.701003 5.099555 5.348804 44 H 2.722201 1.091211 2.189401 2.814668 4.226143 45 H 3.300996 1.091336 2.177555 2.731172 4.177300 46 H 6.082142 4.225620 2.786890 2.169896 1.092406 47 H 6.849159 4.711692 3.515118 2.171809 1.093040 48 H 5.881393 4.241643 2.830941 2.174930 1.092708 16 17 18 19 20 16 C 0.000000 17 C 2.433321 0.000000 18 C 2.229695 1.371871 0.000000 19 C 7.740755 6.611449 5.699879 0.000000 20 C 3.597256 2.535838 1.469538 4.230436 0.000000 21 C 4.722830 3.029005 2.502969 3.717952 1.403073 22 C 5.979348 4.406671 3.774514 2.452439 2.424829 23 C 6.327855 5.207199 4.270653 1.429236 2.801201 24 C 5.545034 4.944346 3.764555 2.452855 2.425106 25 C 4.161400 3.763885 2.486768 3.718974 1.402459 26 C 3.865336 6.248178 5.757878 10.295888 6.765829 27 C 4.872882 7.237980 6.553767 10.527727 7.370427 28 C 6.127709 8.531068 7.906742 11.862534 8.750320 29 C 6.579260 8.992338 8.555217 12.914395 9.549921 30 C 5.874877 8.222853 7.968383 12.735884 9.099138 31 C 4.533497 6.861067 6.616158 11.495571 7.771082 32 H 6.766658 7.938121 7.054432 8.902621 7.150118 33 H 5.732907 7.627676 7.224645 11.299235 8.088718 34 H 2.431061 4.181524 3.166408 7.104315 3.778836 35 H 2.119283 4.263773 4.332874 9.803785 5.702936 36 H 3.492117 1.080562 2.215685 6.607513 2.940388 37 H 4.829217 2.742009 2.729825 4.583342 2.163138 38 H 6.866913 5.070020 4.648529 2.674750 3.408171 39 H 6.187050 5.883374 4.634019 2.675892 3.408471 40 H 3.783202 4.034593 2.687245 4.593216 2.152228 41 H 4.889329 7.133893 6.273798 9.762188 6.903708 42 H 7.643479 10.059035 9.631591 13.931793 10.620130 43 H 6.520706 8.784625 8.671306 13.631089 9.876851 44 H 3.383720 5.143318 5.012076 9.889186 6.133634 45 H 2.554146 3.924889 3.538963 8.136067 4.485789 46 H 2.767143 4.797979 4.189082 8.574512 5.085191 47 H 2.690779 4.482567 4.395143 9.433941 5.581218 48 H 3.436310 5.707173 5.403770 10.242324 6.526814 21 22 23 24 25 21 C 0.000000 22 C 1.385203 0.000000 23 C 2.411816 1.402741 0.000000 24 C 2.790074 2.427806 1.401745 0.000000 25 C 2.415414 2.790016 2.411793 1.386223 0.000000 26 C 8.038708 9.080448 9.035664 7.927233 6.716378 27 C 8.702536 9.610725 9.366152 8.144282 7.059326 28 C 10.085832 10.994169 10.725085 9.481185 8.420637 29 C 10.849302 11.857317 11.714448 10.524976 9.383036 30 C 10.333155 11.441165 11.461186 10.366248 9.135302 31 C 8.979324 10.111176 10.192694 9.150226 7.887618 32 H 7.922813 8.373478 8.107657 7.346612 6.837497 33 H 9.103544 10.068834 10.130479 9.229347 8.171976 34 H 5.108964 6.003736 5.850935 4.734187 3.541330 35 H 6.804334 8.074431 8.403727 7.546532 6.171366 36 H 2.932348 4.252801 5.275532 5.288162 4.291226 37 H 1.085076 2.133079 3.389864 3.874911 3.403885 38 H 2.147336 1.084662 2.159171 3.410175 3.874649 39 H 3.874844 3.410468 2.158383 1.084778 2.148391 40 H 3.397309 3.874184 3.395171 2.143039 1.084191 41 H 8.253285 9.046856 8.671147 7.397533 6.413876 42 H 11.926507 12.923482 12.751660 11.541544 10.421504 43 H 11.064670 12.224880 12.327787 11.278527 10.014892 44 H 7.098087 8.256944 8.570621 7.793882 6.557342 45 H 5.425986 6.527666 6.827925 6.109311 4.918580 46 H 6.442099 7.429288 7.308232 6.150777 4.920429 47 H 6.779026 7.935149 8.090050 7.124707 5.812736 48 H 7.832580 8.935469 8.935620 7.822563 6.540383 26 27 28 29 30 26 C 0.000000 27 C 1.395911 0.000000 28 C 2.410304 1.386701 0.000000 29 C 2.829280 2.430473 1.386428 0.000000 30 C 2.445868 2.787276 2.383030 1.391386 0.000000 31 C 1.396727 2.380961 2.724299 2.396730 1.385629 32 H 5.638279 5.629414 6.454799 7.218813 7.226482 33 H 3.163252 3.683967 4.097689 4.094872 3.621598 34 H 3.196218 3.611383 4.996521 5.879397 5.636228 35 H 2.765113 4.043005 5.001111 5.058357 4.105297 36 H 7.302314 8.314190 9.602142 10.032830 9.218689 37 H 8.341788 9.146902 10.517371 11.167267 10.526669 38 H 10.058663 10.634533 12.020274 12.854089 12.391834 39 H 8.150271 8.182503 9.465003 10.601113 10.584259 40 H 5.897488 6.123916 7.462368 8.473586 8.317792 41 H 2.147496 1.082750 2.148322 3.405875 3.869937 42 H 3.913246 3.406977 2.148860 1.084163 2.164793 43 H 3.413056 3.871190 3.380956 2.164689 1.084449 44 H 2.742015 3.991976 4.931937 4.989360 4.054722 45 H 3.462761 4.491333 5.717432 6.141308 5.436166 46 H 3.324130 3.653953 4.733637 5.438520 5.221748 47 H 4.007964 4.727080 5.638555 5.959000 5.404780 48 H 2.666616 3.192122 3.927456 4.234303 3.845799 31 32 33 34 35 31 C 0.000000 32 H 6.485871 0.000000 33 H 3.118428 4.162490 0.000000 34 H 4.435591 5.020115 4.971548 0.000000 35 H 2.833863 7.123859 4.783821 3.479599 0.000000 36 H 7.858928 8.741190 8.550628 5.223976 5.207010 37 H 9.149344 8.377484 9.278898 5.637147 6.817704 38 H 11.045728 9.127316 10.908405 7.027133 8.943013 39 H 9.445617 7.402258 9.505457 5.022530 8.084628 40 H 7.129656 6.475935 7.586005 2.757350 5.630161 41 H 3.369531 5.288566 4.240802 3.171405 4.523046 42 H 3.390734 8.002078 4.862035 6.933425 6.065334 43 H 2.136356 8.015593 4.126204 6.557514 4.577488 44 H 2.809099 5.155182 2.682094 3.643057 2.561363 45 H 4.107631 4.597736 3.789298 2.556656 3.021123 46 H 4.247834 7.419810 6.259222 2.651603 3.062893 47 H 4.427762 8.597278 6.840044 3.881777 2.513497 48 H 3.064321 7.889433 5.745013 3.746688 2.475770 36 37 38 39 40 36 H 0.000000 37 H 2.312879 0.000000 38 H 4.712848 2.457190 0.000000 39 H 6.302131 4.959649 4.305822 0.000000 40 H 4.763121 4.300682 4.958828 2.472910 0.000000 41 H 8.210929 8.808424 10.092375 7.334097 5.433722 42 H 11.095615 12.250377 13.925598 11.576192 9.491761 43 H 9.731313 11.175095 13.144387 11.548670 9.238917 44 H 6.034492 7.109508 9.064451 8.308947 6.115154 45 H 4.830489 5.527190 7.346010 6.681115 4.607133 46 H 5.808968 6.878081 8.454573 6.377216 4.041231 47 H 5.372693 6.965360 8.864419 7.543105 5.155834 48 H 6.703283 8.112592 9.924793 8.087693 5.702723 41 42 43 44 45 41 H 0.000000 42 H 4.291289 0.000000 43 H 4.953930 2.522943 0.000000 44 H 4.477063 5.989585 4.533650 0.000000 45 H 4.567108 7.200579 6.087150 1.772236 0.000000 46 H 3.494834 6.393032 6.056474 4.767274 4.408127 47 H 4.896585 6.872472 5.984038 4.909719 4.823198 48 H 3.556776 5.130749 4.542093 4.415796 4.737552 46 47 48 46 H 0.000000 47 H 1.775401 0.000000 48 H 1.774650 1.771091 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2295883 0.0722156 0.0655257 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2349085422 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-53453.chk" B after Tr= 0.000024 0.000004 -0.000008 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40649283. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 3197. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 3170 1675. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 766. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 3642 725. Error on total polarization charges = 0.00935 SCF Done: E(RAPF) = -1794.20712089 A.U. after 3 cycles NFock= 3 Conv=0.89D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000047 0.000000211 0.000000068 2 9 0.000000335 0.000000779 0.000000479 3 9 0.000000000 0.000000685 0.000000074 4 8 -0.000000011 0.000000001 0.000000015 5 7 0.000000330 -0.000000191 0.000000630 6 7 0.000000295 -0.000000214 0.000000329 7 7 0.000000771 -0.000000158 0.000000712 8 7 -0.000000075 -0.000000124 -0.000000290 9 7 -0.000000423 -0.000001685 -0.000000841 10 6 0.000000400 -0.000000422 0.000000494 11 6 0.000000458 -0.000000016 0.000000613 12 6 0.000000318 0.000000185 0.000000321 13 6 0.000000081 0.000000275 0.000000116 14 6 -0.000000047 0.000000369 -0.000000006 15 6 -0.000000267 0.000000661 -0.000000205 16 6 -0.000000161 0.000000253 -0.000000005 17 6 -0.000000200 -0.000000108 -0.000000171 18 6 -0.000000173 -0.000000156 -0.000000210 19 6 -0.000000632 -0.000001223 -0.000000986 20 6 -0.000000205 -0.000000547 -0.000000421 21 6 -0.000000179 -0.000000791 -0.000000247 22 6 -0.000000129 -0.000001120 -0.000000557 23 6 -0.000000206 -0.000001212 -0.000000530 24 6 -0.000000356 -0.000000915 -0.000000417 25 6 -0.000000240 -0.000000629 -0.000000522 26 6 0.000000048 0.000000559 0.000000136 27 6 0.000000013 0.000000491 0.000000141 28 6 0.000000038 0.000000724 0.000000176 29 6 0.000000162 0.000000972 0.000000323 30 6 0.000000170 0.000000997 0.000000524 31 6 0.000000121 0.000000769 0.000000387 32 1 0.000000460 -0.000000627 0.000000490 33 1 0.000000500 0.000000321 0.000000657 34 1 -0.000000059 -0.000000066 -0.000000086 35 1 0.000000043 0.000000620 0.000000133 36 1 -0.000000147 -0.000000203 -0.000000191 37 1 -0.000000132 -0.000000737 -0.000000278 38 1 -0.000000259 -0.000001216 -0.000000546 39 1 -0.000000445 -0.000000928 -0.000000734 40 1 -0.000000301 -0.000000443 -0.000000500 41 1 -0.000000080 0.000000325 -0.000000016 42 1 0.000000159 0.000001143 0.000000390 43 1 0.000000285 0.000001189 0.000000566 44 1 0.000000328 0.000000317 0.000000512 45 1 0.000000238 -0.000000043 0.000000270 46 1 -0.000000321 0.000000447 -0.000000334 47 1 -0.000000319 0.000000700 -0.000000295 48 1 -0.000000234 0.000000781 -0.000000167 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001685 RMS 0.000000499 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000341 RMS 0.000000054 Search for a local minimum. Step number 36 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 36 DE= 9.09D-13 DEPred=-1.09D-11 R=-8.34D-02 Trust test=-8.34D-02 RLast= 8.00D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 -1 0 0 0 -1 0 0 -1 0 0 0 0 0 0 ITU= 0 0 0 1 0 0 1 1 -1 1 -1 1 -1 -1 1 0 Eigenvalues --- 0.00213 0.00249 0.00311 0.00391 0.00581 Eigenvalues --- 0.00795 0.00935 0.01229 0.01417 0.01625 Eigenvalues --- 0.01793 0.01897 0.02046 0.02067 0.02070 Eigenvalues --- 0.02129 0.02139 0.02167 0.02177 0.02183 Eigenvalues --- 0.02189 0.02202 0.02212 0.02220 0.02229 Eigenvalues --- 0.02236 0.02254 0.02264 0.02297 0.02406 Eigenvalues --- 0.02448 0.02489 0.03100 0.04545 0.04663 Eigenvalues --- 0.04847 0.05079 0.05465 0.05543 0.05582 Eigenvalues --- 0.05815 0.05982 0.06069 0.06676 0.07102 Eigenvalues --- 0.07369 0.08467 0.08563 0.09780 0.12597 Eigenvalues --- 0.15041 0.15484 0.15777 0.15864 0.15942 Eigenvalues --- 0.15997 0.16000 0.16002 0.16007 0.16014 Eigenvalues --- 0.16021 0.16071 0.16148 0.16901 0.18429 Eigenvalues --- 0.18941 0.19288 0.20626 0.21993 0.22063 Eigenvalues --- 0.22325 0.22913 0.22998 0.23349 0.23812 Eigenvalues --- 0.24094 0.24594 0.24683 0.24850 0.24971 Eigenvalues --- 0.25071 0.25159 0.25797 0.25888 0.26774 Eigenvalues --- 0.27353 0.28076 0.29269 0.29454 0.30868 Eigenvalues --- 0.32091 0.33580 0.34446 0.34475 0.34540 Eigenvalues --- 0.34623 0.34674 0.34805 0.34894 0.35336 Eigenvalues --- 0.35414 0.35452 0.35470 0.35497 0.35510 Eigenvalues --- 0.35685 0.35905 0.35969 0.36465 0.36908 Eigenvalues --- 0.39407 0.40444 0.40785 0.41830 0.42313 Eigenvalues --- 0.42862 0.43838 0.45365 0.45690 0.46622 Eigenvalues --- 0.46697 0.46804 0.46944 0.47517 0.47539 Eigenvalues --- 0.47986 0.48412 0.49560 0.51181 0.51813 Eigenvalues --- 0.52280 0.53635 0.54303 0.56177 0.59198 Eigenvalues --- 0.62883 0.67688 1.25939 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 36 35 34 33 32 31 30 29 28 27 RFO step: Lambda=-5.25012830D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.12661424D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003161 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28399 -0.00000 0.00000 -0.00000 -0.00000 3.28399 R2 3.24078 -0.00000 0.00000 -0.00000 -0.00000 3.24078 R3 2.56040 -0.00000 0.00000 -0.00000 -0.00000 2.56039 R4 2.54003 0.00000 0.00000 -0.00000 -0.00000 2.54003 R5 2.65202 0.00000 0.00000 0.00000 0.00000 2.65202 R6 1.84701 0.00000 0.00000 -0.00000 -0.00000 1.84700 R7 2.55187 -0.00000 0.00000 -0.00000 -0.00000 2.55187 R8 2.54375 0.00000 0.00000 0.00000 0.00000 2.54375 R9 2.73198 -0.00000 0.00000 0.00000 0.00000 2.73198 R10 2.49770 -0.00000 0.00000 0.00000 0.00000 2.49770 R11 2.56659 -0.00000 0.00000 -0.00000 -0.00000 2.56659 R12 2.49785 0.00000 0.00000 0.00000 0.00000 2.49786 R13 2.46561 -0.00000 0.00000 0.00000 0.00000 2.46561 R14 2.60519 0.00000 0.00000 0.00000 0.00000 2.60519 R15 2.19787 0.00000 0.00000 0.00000 0.00000 2.19787 R16 2.04441 -0.00000 0.00000 -0.00000 -0.00000 2.04441 R17 2.04293 0.00000 0.00000 0.00000 0.00000 2.04293 R18 2.93706 0.00000 0.00000 0.00000 0.00000 2.93706 R19 2.06209 0.00000 0.00000 -0.00000 -0.00000 2.06209 R20 2.06233 -0.00000 0.00000 -0.00000 -0.00000 2.06233 R21 2.95973 -0.00000 0.00000 -0.00000 -0.00000 2.95973 R22 2.88182 0.00000 0.00000 0.00000 0.00000 2.88182 R23 2.89967 -0.00000 0.00000 0.00000 0.00000 2.89967 R24 2.84265 0.00000 0.00000 0.00000 0.00000 2.84265 R25 2.06638 0.00000 0.00000 -0.00000 -0.00000 2.06638 R26 2.06435 0.00000 0.00000 0.00000 0.00000 2.06435 R27 2.06555 -0.00000 0.00000 -0.00000 -0.00000 2.06555 R28 2.06492 0.00000 0.00000 -0.00000 -0.00000 2.06492 R29 2.59246 0.00000 0.00000 0.00000 0.00000 2.59246 R30 2.04197 0.00000 0.00000 -0.00000 -0.00000 2.04197 R31 2.77702 0.00000 0.00000 0.00000 0.00000 2.77702 R32 2.70086 -0.00000 0.00000 -0.00000 -0.00000 2.70086 R33 2.65142 0.00000 0.00000 0.00000 0.00000 2.65142 R34 2.65026 0.00000 0.00000 0.00000 0.00000 2.65026 R35 2.61765 -0.00000 0.00000 -0.00000 -0.00000 2.61765 R36 2.05050 0.00000 0.00000 -0.00000 -0.00000 2.05050 R37 2.65080 -0.00000 0.00000 0.00000 0.00000 2.65080 R38 2.04971 -0.00000 0.00000 -0.00000 -0.00000 2.04971 R39 2.64891 -0.00000 0.00000 -0.00000 -0.00000 2.64891 R40 2.61958 -0.00000 0.00000 0.00000 0.00000 2.61958 R41 2.04993 -0.00000 0.00000 -0.00000 -0.00000 2.04993 R42 2.04882 0.00000 0.00000 -0.00000 -0.00000 2.04882 R43 2.63789 -0.00000 0.00000 -0.00000 -0.00000 2.63789 R44 2.63943 -0.00000 0.00000 -0.00000 -0.00000 2.63943 R45 2.62049 0.00000 0.00000 0.00000 0.00000 2.62049 R46 2.04610 -0.00000 0.00000 0.00000 0.00000 2.04610 R47 2.61997 0.00000 0.00000 0.00000 0.00000 2.61997 R48 2.62934 0.00000 0.00000 0.00000 0.00000 2.62934 R49 2.04877 0.00000 0.00000 0.00000 0.00000 2.04877 R50 2.61846 -0.00000 0.00000 -0.00000 -0.00000 2.61846 R51 2.04931 0.00000 0.00000 -0.00000 -0.00000 2.04931 A1 1.56409 0.00000 0.00000 0.00000 0.00000 1.56409 A2 1.85758 0.00000 0.00000 0.00000 0.00000 1.85758 A3 1.91338 -0.00000 0.00000 -0.00000 -0.00000 1.91338 A4 2.11061 -0.00000 0.00000 -0.00000 -0.00000 2.11061 A5 2.25878 0.00000 0.00000 0.00000 0.00000 2.25878 A6 1.78733 0.00000 0.00000 0.00000 0.00000 1.78734 A7 1.78476 -0.00000 0.00000 0.00000 0.00000 1.78476 A8 1.96107 -0.00000 0.00000 -0.00000 -0.00000 1.96107 A9 2.01072 0.00000 0.00000 -0.00000 -0.00000 2.01072 A10 2.12132 -0.00000 0.00000 -0.00000 -0.00000 2.12132 A11 2.15113 -0.00000 0.00000 0.00000 0.00000 2.15113 A12 1.92858 -0.00000 0.00000 -0.00000 -0.00000 1.92858 A13 2.14607 0.00000 0.00000 0.00000 0.00000 2.14607 A14 2.20848 -0.00000 0.00000 0.00000 0.00000 2.20848 A15 1.96939 -0.00000 0.00000 -0.00000 -0.00000 1.96939 A16 1.89858 0.00000 0.00000 0.00000 0.00000 1.89858 A17 1.85784 0.00000 0.00000 -0.00000 -0.00000 1.85784 A18 1.92835 -0.00000 0.00000 0.00000 0.00000 1.92835 A19 1.91199 0.00000 0.00000 -0.00000 -0.00000 1.91199 A20 1.89515 -0.00000 0.00000 0.00000 0.00000 1.89515 A21 1.91794 -0.00000 0.00000 -0.00000 -0.00000 1.91794 A22 1.92584 -0.00000 0.00000 0.00000 0.00000 1.92584 A23 1.87165 0.00000 0.00000 0.00000 0.00000 1.87165 A24 1.90699 0.00000 0.00000 0.00000 0.00000 1.90700 A25 1.91502 -0.00000 0.00000 -0.00000 -0.00000 1.91502 A26 1.92623 -0.00000 0.00000 -0.00000 -0.00000 1.92622 A27 1.94689 -0.00000 0.00000 -0.00000 -0.00000 1.94689 A28 1.92833 0.00000 0.00000 0.00000 0.00000 1.92833 A29 1.88421 0.00000 0.00000 0.00000 0.00000 1.88421 A30 1.91082 -0.00000 0.00000 -0.00000 -0.00000 1.91082 A31 1.90224 0.00000 0.00000 -0.00000 -0.00000 1.90224 A32 1.89015 0.00000 0.00000 0.00000 0.00000 1.89015 A33 1.92431 -0.00000 0.00000 -0.00000 -0.00000 1.92431 A34 1.92629 0.00000 0.00000 -0.00000 -0.00000 1.92629 A35 1.93095 0.00000 0.00000 0.00000 0.00000 1.93096 A36 1.89643 0.00000 0.00000 -0.00000 -0.00000 1.89643 A37 1.89567 0.00000 0.00000 0.00000 0.00000 1.89567 A38 1.88930 -0.00000 0.00000 -0.00000 -0.00000 1.88930 A39 1.98177 -0.00000 0.00000 0.00000 0.00000 1.98177 A40 2.14274 0.00000 0.00000 -0.00000 -0.00000 2.14274 A41 2.15838 -0.00000 0.00000 0.00000 0.00000 2.15838 A42 1.92822 -0.00000 0.00000 -0.00000 -0.00000 1.92822 A43 2.10590 -0.00000 0.00000 -0.00000 -0.00000 2.10590 A44 2.24879 0.00000 0.00000 0.00000 0.00000 2.24880 A45 1.98955 0.00000 0.00000 -0.00000 -0.00000 1.98955 A46 2.08861 -0.00000 0.00000 -0.00000 -0.00000 2.08860 A47 2.20493 0.00000 0.00000 0.00000 0.00000 2.20493 A48 2.11548 0.00000 0.00000 0.00000 0.00000 2.11548 A49 2.09345 -0.00000 0.00000 0.00000 0.00000 2.09345 A50 2.07426 -0.00000 0.00000 -0.00000 -0.00000 2.07426 A51 2.10897 -0.00000 0.00000 0.00000 0.00000 2.10897 A52 2.09847 0.00000 0.00000 0.00000 0.00000 2.09847 A53 2.07560 0.00000 0.00000 -0.00000 -0.00000 2.07560 A54 2.09063 0.00000 0.00000 0.00000 0.00000 2.09063 A55 2.09951 -0.00000 0.00000 -0.00000 -0.00000 2.09951 A56 2.09301 0.00000 0.00000 0.00000 0.00000 2.09301 A57 2.09417 -0.00000 0.00000 -0.00000 -0.00000 2.09417 A58 2.09597 -0.00000 0.00000 0.00000 0.00000 2.09597 A59 2.09304 0.00000 0.00000 -0.00000 -0.00000 2.09304 A60 2.09057 0.00000 0.00000 0.00000 0.00000 2.09057 A61 2.09303 0.00000 0.00000 0.00000 0.00000 2.09303 A62 2.09958 -0.00000 0.00000 -0.00000 -0.00000 2.09958 A63 2.10886 -0.00000 0.00000 0.00000 0.00000 2.10886 A64 2.08274 0.00000 0.00000 0.00000 0.00000 2.08274 A65 2.09156 0.00000 0.00000 -0.00000 -0.00000 2.09156 A66 2.09976 0.00000 0.00000 0.00000 0.00000 2.09976 A67 2.14152 -0.00000 0.00000 -0.00000 -0.00000 2.14152 A68 2.04182 0.00000 0.00000 0.00000 0.00000 2.04182 A69 2.09510 -0.00000 0.00000 0.00000 0.00000 2.09510 A70 2.08655 -0.00000 0.00000 0.00000 0.00000 2.08655 A71 2.10154 0.00000 0.00000 -0.00000 -0.00000 2.10154 A72 2.07013 0.00000 0.00000 -0.00000 -0.00000 2.07013 A73 2.07623 0.00000 0.00000 0.00000 0.00000 2.07623 A74 2.13682 -0.00000 0.00000 -0.00000 -0.00000 2.13682 A75 2.06226 -0.00000 0.00000 0.00000 0.00000 2.06226 A76 2.10090 0.00000 0.00000 0.00000 0.00000 2.10090 A77 2.12003 0.00000 0.00000 -0.00000 -0.00000 2.12003 A78 2.08259 -0.00000 0.00000 -0.00000 -0.00000 2.08259 A79 2.11945 -0.00000 0.00000 -0.00000 -0.00000 2.11945 A80 2.08114 0.00000 0.00000 0.00000 0.00000 2.08114 A81 2.08334 -0.00000 0.00000 -0.00000 -0.00000 2.08334 A82 2.05206 0.00000 0.00000 0.00000 0.00000 2.05206 A83 2.14778 0.00000 0.00000 -0.00000 -0.00000 2.14778 A84 3.14103 0.00000 0.00000 -0.00000 -0.00000 3.14103 A85 3.14245 0.00000 0.00000 0.00000 0.00000 3.14245 D1 0.00082 -0.00000 0.00000 -0.00000 -0.00000 0.00082 D2 3.11687 -0.00000 0.00000 -0.00001 -0.00001 3.11686 D3 0.00676 0.00000 0.00000 0.00000 0.00000 0.00676 D4 -3.11186 0.00000 0.00000 -0.00000 -0.00000 -3.11186 D5 1.27052 0.00000 0.00000 0.00000 0.00000 1.27053 D6 -0.83348 -0.00000 0.00000 0.00000 0.00000 -0.83348 D7 -2.93207 0.00000 0.00000 0.00000 0.00000 -2.93206 D8 0.00187 -0.00000 0.00000 0.00000 0.00000 0.00187 D9 3.11518 -0.00000 0.00000 -0.00000 -0.00000 3.11518 D10 -0.00285 0.00000 0.00000 -0.00000 -0.00000 -0.00285 D11 -3.13384 -0.00000 0.00000 -0.00000 -0.00000 -3.13384 D12 -3.11304 0.00000 0.00000 0.00000 0.00000 -3.11304 D13 0.03915 0.00000 0.00000 0.00000 0.00000 0.03915 D14 -1.56341 -0.00000 0.00000 -0.00002 -0.00002 -1.56343 D15 2.57341 -0.00000 0.00000 -0.00003 -0.00003 2.57338 D16 0.53432 -0.00000 0.00000 -0.00003 -0.00003 0.53429 D17 1.54371 -0.00000 0.00000 -0.00003 -0.00003 1.54368 D18 -0.60266 -0.00000 0.00000 -0.00003 -0.00003 -0.60269 D19 -2.64175 -0.00000 0.00000 -0.00003 -0.00003 -2.64178 D20 -0.00034 -0.00000 0.00000 -0.00000 -0.00000 -0.00034 D21 3.13368 0.00000 0.00000 -0.00000 -0.00000 3.13367 D22 -0.00129 0.00000 0.00000 0.00000 0.00000 -0.00129 D23 -3.13516 0.00000 0.00000 -0.00000 -0.00000 -3.13516 D24 0.00243 -0.00000 0.00000 0.00000 0.00000 0.00243 D25 3.13295 0.00000 0.00000 0.00000 0.00000 3.13295 D26 -0.00822 0.00000 0.00000 0.00000 0.00000 -0.00822 D27 -3.12400 0.00000 0.00000 0.00001 0.00001 -3.12400 D28 0.01375 0.00000 0.00000 0.00000 0.00000 0.01375 D29 3.14111 -0.00000 0.00000 -0.00000 -0.00000 3.14111 D30 0.92107 -0.00000 0.00000 -0.00001 -0.00001 0.92106 D31 3.03643 -0.00000 0.00000 -0.00001 -0.00001 3.03642 D32 -1.13276 -0.00000 0.00000 -0.00001 -0.00001 -1.13277 D33 3.05077 -0.00000 0.00000 -0.00001 -0.00001 3.05077 D34 -1.11706 0.00000 0.00000 -0.00001 -0.00001 -1.11707 D35 0.99695 -0.00000 0.00000 -0.00001 -0.00001 0.99694 D36 -1.14529 0.00000 0.00000 -0.00001 -0.00001 -1.14530 D37 0.97006 0.00000 0.00000 -0.00001 -0.00001 0.97006 D38 3.08407 -0.00000 0.00000 -0.00001 -0.00001 3.08406 D39 -1.05488 -0.00000 0.00000 -0.00000 -0.00000 -1.05489 D40 1.07487 -0.00000 0.00000 -0.00000 -0.00000 1.07486 D41 3.13880 0.00000 0.00000 -0.00000 -0.00000 3.13880 D42 3.11775 -0.00000 0.00000 -0.00000 -0.00000 3.11775 D43 -1.03568 -0.00000 0.00000 -0.00000 -0.00000 -1.03568 D44 1.02825 -0.00000 0.00000 -0.00000 -0.00000 1.02825 D45 1.01057 0.00000 0.00000 -0.00000 -0.00000 1.01057 D46 3.14033 -0.00000 0.00000 -0.00000 -0.00000 3.14032 D47 -1.07893 0.00000 0.00000 -0.00000 -0.00000 -1.07893 D48 -0.01249 -0.00000 0.00000 0.00000 0.00000 -0.01249 D49 -3.14008 -0.00000 0.00000 0.00000 0.00000 -3.14007 D50 2.06998 0.00000 0.00000 0.00000 0.00000 2.06998 D51 -1.05761 -0.00000 0.00000 0.00000 0.00000 -1.05760 D52 -2.11083 0.00000 0.00000 0.00000 0.00000 -2.11083 D53 1.04477 0.00000 0.00000 0.00000 0.00000 1.04477 D54 1.00718 0.00000 0.00000 0.00000 0.00000 1.00718 D55 3.10242 0.00000 0.00000 0.00000 0.00000 3.10242 D56 -1.09013 0.00000 0.00000 0.00000 0.00000 -1.09012 D57 -1.13264 -0.00000 0.00000 -0.00000 -0.00000 -1.13264 D58 0.96261 -0.00000 0.00000 -0.00000 -0.00000 0.96261 D59 3.05324 -0.00000 0.00000 -0.00000 -0.00000 3.05324 D60 3.08600 -0.00000 0.00000 0.00000 0.00000 3.08600 D61 -1.10194 -0.00000 0.00000 0.00000 0.00000 -1.10194 D62 0.98869 -0.00000 0.00000 0.00000 0.00000 0.98869 D63 2.36177 0.00000 0.00000 0.00001 0.00001 2.36178 D64 -0.80795 0.00000 0.00000 0.00000 0.00000 -0.80795 D65 -1.77058 0.00000 0.00000 0.00001 0.00001 -1.77057 D66 1.34288 -0.00000 0.00000 0.00000 0.00000 1.34288 D67 0.30148 0.00000 0.00000 0.00001 0.00001 0.30149 D68 -2.86825 -0.00000 0.00000 0.00000 0.00000 -2.86825 D69 -0.01286 -0.00000 0.00000 -0.00000 -0.00000 -0.01286 D70 -3.13910 -0.00000 0.00000 -0.00000 -0.00000 -3.13910 D71 3.10336 -0.00000 0.00000 0.00000 0.00000 3.10336 D72 -0.02288 0.00000 0.00000 0.00000 0.00000 -0.02288 D73 2.86911 0.00000 0.00000 0.00004 0.00004 2.86915 D74 -0.27393 0.00000 0.00000 0.00004 0.00004 -0.27389 D75 -0.28863 0.00000 0.00000 0.00004 0.00004 -0.28859 D76 2.85152 0.00000 0.00000 0.00004 0.00004 2.85156 D77 3.12972 -0.00000 0.00000 0.00000 0.00000 3.12972 D78 -0.03088 0.00000 0.00000 0.00000 0.00000 -0.03088 D79 -0.01044 -0.00000 0.00000 0.00000 0.00000 -0.01044 D80 3.11214 0.00000 0.00000 0.00000 0.00000 3.11215 D81 -3.13286 -0.00000 0.00000 -0.00000 -0.00000 -3.13286 D82 0.00039 0.00000 0.00000 -0.00000 -0.00000 0.00039 D83 0.00732 -0.00000 0.00000 -0.00000 -0.00000 0.00731 D84 3.14057 0.00000 0.00000 -0.00000 -0.00000 3.14057 D85 0.00632 0.00000 0.00000 0.00000 0.00000 0.00632 D86 3.13841 0.00000 0.00000 0.00000 0.00000 3.13841 D87 -3.11651 -0.00000 0.00000 -0.00000 -0.00000 -3.11651 D88 0.01558 -0.00000 0.00000 -0.00000 -0.00000 0.01558 D89 3.13927 -0.00000 0.00000 -0.00000 -0.00000 3.13927 D90 0.00104 -0.00000 0.00000 -0.00000 -0.00000 0.00104 D91 0.00714 -0.00000 0.00000 -0.00000 -0.00000 0.00714 D92 -3.13109 -0.00000 0.00000 -0.00000 -0.00000 -3.13109 D93 3.14085 -0.00000 0.00000 -0.00000 -0.00000 3.14085 D94 0.00279 -0.00000 0.00000 -0.00000 -0.00000 0.00278 D95 -0.00411 -0.00000 0.00000 0.00000 0.00000 -0.00411 D96 3.14101 -0.00000 0.00000 -0.00000 -0.00000 3.14101 D97 -0.00013 0.00000 0.00000 0.00000 0.00000 -0.00013 D98 -3.13335 -0.00000 0.00000 0.00000 0.00000 -3.13335 D99 3.13792 0.00000 0.00000 0.00000 0.00000 3.13792 D100 0.00470 -0.00000 0.00000 0.00000 0.00000 0.00470 D101 -3.12829 -0.00000 0.00000 -0.00000 -0.00000 -3.12829 D102 0.01275 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-0.00000 0.00000 0.00000 0.00000 0.00106 D121 3.13882 -0.00000 0.00000 0.00000 0.00000 3.13882 D122 -0.00061 0.00000 0.00000 0.00000 0.00000 -0.00061 D123 -0.00349 -0.00000 0.00000 0.00000 0.00000 -0.00349 D124 3.14026 0.00000 0.00000 0.00000 0.00000 3.14026 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000179 0.000006 NO RMS Displacement 0.000032 0.000004 NO Predicted change in Energy=-2.109380D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965005 7.977807 6.696180 2 9 0 -2.000555 10.814039 2.790447 3 9 0 2.384581 9.355862 -0.047438 4 8 0 1.084286 8.430115 4.473326 5 7 0 1.112238 11.209733 5.093612 6 7 0 2.117101 10.937287 5.953603 7 7 0 2.694620 12.634654 4.573015 8 7 0 -0.488043 7.380437 6.491702 9 7 0 3.764725 4.202465 11.976110 10 6 0 3.038856 11.816498 5.601014 11 6 0 1.474440 12.219231 4.280163 12 6 0 -0.110568 10.438709 5.111379 13 6 0 -0.054000 9.196431 4.179093 14 6 0 -1.351653 8.342123 4.377335 15 6 0 -1.365909 7.116383 3.454373 16 6 0 -1.473550 7.894178 5.808175 17 6 0 -2.183211 7.277919 8.052648 18 6 0 -0.863214 7.031639 7.771604 19 6 0 2.980869 4.684903 11.265096 20 6 0 0.124511 6.436285 8.682370 21 6 0 -0.109853 6.366537 10.063972 22 6 0 0.820449 5.791076 10.913776 23 6 0 2.016714 5.277021 10.391875 24 6 0 2.266441 5.348617 9.014414 25 6 0 1.326458 5.923463 8.173226 26 6 0 0.067771 9.647530 2.727444 27 6 0 1.184451 9.289979 1.969981 28 6 0 1.297004 9.716440 0.655294 29 6 0 0.330558 10.498851 0.042109 30 6 0 -0.788116 10.862852 0.785094 31 6 0 -0.898402 10.436320 2.098820 32 1 0 3.991810 11.872391 6.110098 33 1 0 0.826414 12.616649 3.511506 34 1 0 0.907645 7.989452 5.327674 35 1 0 -2.211413 8.975235 4.141371 36 1 0 -2.733405 7.070020 8.959112 37 1 0 -1.019856 6.780908 10.485375 38 1 0 0.631547 5.744467 11.980845 39 1 0 3.191789 4.951571 8.610892 40 1 0 1.515285 5.972405 7.106728 41 1 0 1.959301 8.679496 2.416373 42 1 0 0.452543 10.813408 -0.988222 43 1 0 -1.576573 11.472908 0.358250 44 1 0 -0.940307 11.089435 4.830613 45 1 0 -0.256499 10.114586 6.143204 46 1 0 -0.483928 6.497379 3.634082 47 1 0 -2.259255 6.513448 3.636416 48 1 0 -1.368448 7.423872 2.405824 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.922309 0.000000 3 F 8.717425 5.423033 0.000000 4 O 4.641382 4.246341 4.794276 0.000000 5 N 5.444032 3.892381 5.611247 2.848124 0.000000 6 N 5.927710 5.193827 6.211679 3.089311 1.350393 7 N 7.630557 5.341990 5.674081 4.503472 2.192111 8 N 2.556170 5.270352 7.410441 2.765481 4.379391 9 N 9.349873 12.701487 13.154012 9.019399 10.173803 10 C 7.209804 5.856609 6.195790 4.069350 2.082660 11 C 6.598143 4.033536 5.268337 3.814044 1.346097 12 C 4.088452 3.016563 5.831957 2.422651 1.445700 13 C 4.036673 2.886879 4.882178 1.403391 2.499968 14 C 2.848276 3.008265 5.879262 2.439416 3.847986 15 C 3.715975 3.810018 5.598582 2.961015 5.058046 16 C 1.737810 4.232021 7.163093 2.934549 4.264951 17 C 1.714949 6.342575 9.528587 4.981530 5.922418 18 C 2.543481 6.357045 8.779955 4.077639 5.341397 19 C 8.189727 11.584497 12.253443 7.984472 9.173462 20 C 3.983259 7.641688 9.478471 4.755269 6.053147 21 C 4.700010 8.732650 10.835076 6.077799 7.046596 22 C 6.074502 9.958750 11.631958 6.965167 7.957468 23 C 6.765348 10.226374 11.213900 6.770573 8.005419 24 C 6.297212 9.317503 9.909043 5.613787 7.145457 25 C 4.981832 7.997566 8.971082 4.475625 6.121647 26 C 5.266553 2.375434 3.626658 2.358708 3.021613 27 C 6.424697 3.624939 2.348326 2.648798 3.667116 28 C 7.594727 4.078909 1.344125 4.034507 4.686442 29 C 7.841751 3.617567 2.352329 4.948076 5.160820 30 C 6.928439 2.343892 3.609727 4.798661 4.721758 31 C 5.608106 1.354903 4.068389 3.687029 3.689122 32 H 7.994282 6.931712 6.843344 4.793953 3.124786 33 H 6.784973 3.429443 5.072149 4.303331 2.136391 34 H 4.107355 4.782619 5.739360 0.977393 3.235251 35 H 2.844260 2.291431 6.230101 3.356930 4.116601 36 H 2.449199 7.253081 10.608337 6.045404 6.846042 37 H 4.424270 8.742987 11.364890 6.579668 7.295986 38 H 6.771312 10.820902 12.680493 7.986271 8.805349 39 H 7.122523 9.757384 9.747618 5.801835 7.473980 40 H 4.925767 7.377861 7.961504 3.627796 5.625361 41 H 6.561853 4.514052 2.590116 2.249199 3.779845 42 H 8.875264 4.505112 2.596591 5.992302 6.130333 43 H 7.369725 2.555280 4.509679 5.768241 5.451846 44 H 4.154754 2.315652 6.152685 3.361341 2.072820 45 H 3.493939 3.843428 6.773110 2.724636 2.043143 46 H 4.209971 4.652465 5.472921 2.626612 5.185003 47 H 3.464764 4.390635 6.573835 3.943767 5.962003 48 H 4.611181 3.469975 4.882244 3.361992 5.264101 6 7 8 9 10 6 N 0.000000 7 N 2.262875 0.000000 8 N 4.441567 6.435643 0.000000 9 N 9.183849 11.271768 7.633104 0.000000 10 C 1.321727 1.358182 5.736809 9.957019 0.000000 11 C 2.203814 1.321808 5.670642 11.346433 2.086681 12 C 2.433194 3.602928 3.376508 10.051525 3.472307 13 C 3.300476 4.419441 2.972270 10.015779 4.295621 14 C 4.609962 5.902240 2.478147 10.052635 5.731076 15 C 5.742545 6.941943 3.172655 10.365053 6.789779 16 C 4.708975 6.432059 1.304747 8.894476 5.982417 17 C 6.024089 8.037144 2.306655 7.760793 7.340244 18 C 5.238463 7.367695 1.378609 6.862937 6.544653 19 C 8.249264 10.395404 6.487260 1.163064 9.107405 20 C 5.628108 7.868420 2.462858 5.393499 6.850901 21 C 6.538059 8.792324 3.732577 4.832374 7.715856 22 C 7.264167 9.515899 4.877803 3.510128 8.333816 23 C 7.193536 9.404970 5.090139 2.592299 8.170795 24 C 6.373704 8.543752 4.252005 3.511433 7.354006 25 C 5.539881 7.737795 2.871012 4.834140 6.654055 26 C 4.033774 4.385132 4.429253 11.351389 4.667887 27 C 4.410522 4.499250 5.185513 11.517952 4.796511 28 C 5.498646 5.081126 6.535057 12.831775 5.648401 29 C 6.191101 5.538913 7.210539 13.923303 6.322380 30 C 5.929529 5.442157 6.691983 13.795939 6.224808 31 C 4.919713 4.885092 5.366957 12.576429 5.447224 32 H 2.100819 2.150900 6.355498 9.658645 1.081856 33 H 3.232641 2.148794 6.166626 12.291528 3.146614 34 H 3.247199 5.033953 1.916718 8.167367 4.388969 35 H 5.086243 6.135700 3.322265 10.948822 6.145620 36 H 6.893204 8.925607 3.350541 7.716919 8.192977 37 H 6.903111 9.111513 4.073289 5.635856 8.104770 38 H 8.093200 10.325061 5.836143 3.492076 9.130549 39 H 6.636636 8.693756 4.891985 3.494869 7.497331 40 H 5.132440 7.224687 2.524704 5.648323 6.224296 41 H 4.199348 4.564546 4.928017 10.709432 4.598713 42 H 7.139681 6.266674 8.283674 14.924779 7.149352 43 H 6.725928 6.112037 7.453352 14.709299 6.993341 44 H 3.260675 3.958124 4.089063 10.982979 4.117751 45 H 2.519279 4.186327 2.765978 9.227471 3.748311 46 H 5.644317 6.975020 2.990953 9.638834 6.676215 47 H 6.640196 7.930149 3.470090 10.544168 7.749320 48 H 6.089325 6.953955 4.179880 11.327723 6.994907 11 12 13 14 15 11 C 0.000000 12 C 2.524566 0.000000 13 C 3.388756 1.554224 0.000000 14 C 4.798772 2.544560 1.566220 0.000000 15 C 5.898184 3.919107 2.563772 1.534438 0.000000 16 C 5.452665 2.969492 2.522875 1.504267 2.481317 17 C 7.212948 4.789311 4.818574 3.915603 4.673136 18 C 6.675770 4.387642 4.271685 3.671104 4.347225 19 C 10.383868 8.973934 8.931727 8.921169 9.263583 20 C 7.392172 5.369044 5.284863 4.934026 5.478671 21 C 8.379526 6.411766 6.530177 6.146775 6.769545 22 C 9.260330 7.492336 7.597175 7.345130 7.885385 23 C 9.265062 7.684529 7.632057 7.544232 7.934376 24 C 8.381273 6.840533 6.600791 6.599559 6.872628 25 C 7.403684 5.641577 5.345193 5.237460 5.562326 26 C 3.317123 2.518118 1.524993 2.537911 2.998428 27 C 3.741865 3.586786 2.534302 3.622927 3.665006 28 C 4.408529 4.728597 3.809564 4.770505 4.656849 29 C 4.714793 5.088783 4.354173 5.125962 5.095354 30 C 4.378862 4.399513 3.851638 4.424459 4.636262 31 C 3.683396 3.113872 2.564737 3.127735 3.616361 32 H 3.131471 4.458967 5.220930 6.634595 7.640526 33 H 1.081069 2.860236 3.594258 4.874957 5.921357 34 H 4.394265 2.661277 1.923746 2.476277 3.072549 35 H 4.912055 2.737923 2.169051 1.093480 2.154570 36 H 8.130985 5.747381 5.877876 4.951785 5.672243 37 H 8.619834 6.564003 6.821790 6.313132 7.047502 38 H 10.096214 8.353214 8.558818 8.276126 8.864124 39 H 8.632693 7.298001 6.942249 7.075430 7.214479 40 H 6.856674 5.154870 4.629043 4.613510 4.790580 41 H 4.029706 3.826519 2.725396 3.862849 3.818087 42 H 5.547657 6.136989 5.438046 6.176696 6.058994 43 H 5.024648 5.080451 4.701002 5.099554 5.348801 44 H 2.722212 1.091211 2.189403 2.814675 4.226147 45 H 3.301001 1.091335 2.177555 2.731168 4.177298 46 H 6.082123 4.225622 2.786890 2.169896 1.092406 47 H 6.849150 4.711693 3.515117 2.171809 1.093040 48 H 5.881380 4.241643 2.830940 2.174930 1.092708 16 17 18 19 20 16 C 0.000000 17 C 2.433321 0.000000 18 C 2.229695 1.371871 0.000000 19 C 7.740755 6.611450 5.699879 0.000000 20 C 3.597256 2.535839 1.469538 4.230436 0.000000 21 C 4.722834 3.029002 2.502970 3.717951 1.403073 22 C 5.979351 4.406669 3.774515 2.452439 2.424829 23 C 6.327856 5.207201 4.270654 1.429235 2.801202 24 C 5.545033 4.944351 3.764556 2.452854 2.425106 25 C 4.161398 3.763890 2.486768 3.718974 1.402459 26 C 3.865336 6.248182 5.757880 10.295889 6.765831 27 C 4.872880 7.237980 6.553767 10.527725 7.370428 28 C 6.127707 8.531068 7.906742 11.862532 8.750320 29 C 6.579259 8.992339 8.555218 12.914394 9.549922 30 C 5.874877 8.222856 7.968385 12.735884 9.099140 31 C 4.533497 6.861071 6.616160 11.495571 7.771085 32 H 6.766646 7.938107 7.054413 8.902583 7.150093 33 H 5.732910 7.627702 7.224653 11.299222 8.088720 34 H 2.431060 4.181525 3.166409 7.104314 3.778838 35 H 2.119283 4.263773 4.332875 9.803785 5.702936 36 H 3.492116 1.080562 2.215686 6.607516 2.940390 37 H 4.829224 2.742002 2.729826 4.583340 2.163138 38 H 6.866916 5.070016 4.648529 2.674750 3.408171 39 H 6.187047 5.883379 4.634019 2.675892 3.408471 40 H 3.783198 4.034600 2.687246 4.593215 2.152228 41 H 4.889327 7.133892 6.273797 9.762186 6.903707 42 H 7.643478 10.059036 9.631592 13.931791 10.620130 43 H 6.520706 8.784629 8.671308 13.631089 9.876854 44 H 3.383733 5.143343 5.012095 9.889198 6.133652 45 H 2.554148 3.924904 3.538977 8.136080 4.485803 46 H 2.767142 4.797971 4.189079 8.574512 5.085188 47 H 2.690778 4.482555 4.395138 9.433941 5.581214 48 H 3.436310 5.707167 5.403768 10.242324 6.526813 21 22 23 24 25 21 C 0.000000 22 C 1.385203 0.000000 23 C 2.411816 1.402741 0.000000 24 C 2.790073 2.427805 1.401745 0.000000 25 C 2.415414 2.790015 2.411793 1.386223 0.000000 26 C 8.038725 9.080463 9.035665 7.927219 6.716362 27 C 8.702552 9.610738 9.366151 8.144266 7.059309 28 C 10.085847 10.994182 10.725085 9.481169 8.420620 29 C 10.849318 11.857331 11.714448 10.524961 9.383020 30 C 10.333172 11.441180 11.461187 10.366234 9.135288 31 C 8.979342 10.111192 10.192695 9.150213 7.887604 32 H 7.922827 8.373485 8.107622 7.346535 6.837422 33 H 9.103586 10.068867 10.130470 9.229299 8.171928 34 H 5.108980 6.003749 5.850936 4.734173 3.541311 35 H 6.804341 8.074437 8.403728 7.546528 6.171361 36 H 2.932341 4.252798 5.275536 5.288171 4.291235 37 H 1.085076 2.133078 3.389864 3.874911 3.403885 38 H 2.147335 1.084662 2.159171 3.410174 3.874649 39 H 3.874843 3.410468 2.158383 1.084778 2.148391 40 H 3.397309 3.874183 3.395171 2.143039 1.084191 41 H 8.253299 9.046868 8.671146 7.397516 6.413858 42 H 11.926522 12.923496 12.751660 11.541529 10.421489 43 H 11.064688 12.224896 12.327789 11.278514 10.014878 44 H 7.098131 8.256982 8.570635 7.793871 6.557329 45 H 5.426029 6.527704 6.827938 6.109299 4.918563 46 H 6.442090 7.429280 7.308231 6.150785 4.920437 47 H 6.779011 7.935136 8.090049 7.124719 5.812751 48 H 7.832575 8.935465 8.935620 7.822568 6.540388 26 27 28 29 30 26 C 0.000000 27 C 1.395910 0.000000 28 C 2.410304 1.386701 0.000000 29 C 2.829280 2.430473 1.386428 0.000000 30 C 2.445868 2.787276 2.383031 1.391386 0.000000 31 C 1.396727 2.380961 2.724299 2.396730 1.385629 32 H 5.638301 5.629448 6.454842 7.218855 7.226515 33 H 3.163220 3.683914 4.097635 4.094833 3.621579 34 H 3.196218 3.611383 4.996521 5.879397 5.636227 35 H 2.765113 4.043004 5.001110 5.058356 4.105297 36 H 7.302317 8.314190 9.602142 10.032831 9.218693 37 H 8.341819 9.146930 10.517399 11.167297 10.526700 38 H 10.058687 10.634554 12.020295 12.854111 12.391857 39 H 8.150244 8.182474 9.464974 10.601085 10.584233 40 H 5.897455 6.123880 7.462335 8.473555 8.317762 41 H 2.147496 1.082750 2.148322 3.405875 3.869937 42 H 3.913246 3.406977 2.148860 1.084163 2.164793 43 H 3.413056 3.871190 3.380956 2.164689 1.084449 44 H 2.742012 3.991973 4.931933 4.989354 4.054716 45 H 3.462760 4.491336 5.717434 6.141307 5.436162 46 H 3.324126 3.653947 4.733630 5.438514 5.221744 47 H 4.007961 4.727075 5.638548 5.958994 5.404776 48 H 2.666612 3.192116 3.927450 4.234297 3.845794 31 32 33 34 35 31 C 0.000000 32 H 6.485894 0.000000 33 H 3.118414 4.162491 0.000000 34 H 4.435591 5.020106 4.971520 0.000000 35 H 2.833863 7.123859 4.783828 3.479599 0.000000 36 H 7.858933 8.741177 8.550662 5.223978 5.207010 37 H 9.149376 8.377532 9.278977 5.637173 6.817717 38 H 11.045752 9.127348 10.908462 7.027152 8.943021 39 H 9.445592 7.402145 9.505374 5.022505 8.084620 40 H 7.129625 6.475823 7.585917 2.757306 5.630151 41 H 3.369531 5.288599 4.240745 3.171406 4.523045 42 H 3.390734 8.002125 4.861997 6.933425 6.065333 43 H 2.136356 8.015624 4.126199 6.557513 4.577488 44 H 2.809093 5.155180 2.682112 3.643061 2.561368 45 H 4.107626 4.597728 3.789307 2.556661 3.021116 46 H 4.247832 7.419813 6.259191 2.651605 3.062893 47 H 4.427759 8.597278 6.840030 3.881778 2.513497 48 H 3.064317 7.889444 5.744988 3.746690 2.475770 36 37 38 39 40 36 H 0.000000 37 H 2.312858 0.000000 38 H 4.712840 2.457188 0.000000 39 H 6.302143 4.959648 4.305822 0.000000 40 H 4.763135 4.300683 4.958827 2.472909 0.000000 41 H 8.210928 8.808451 10.092396 7.334066 5.433684 42 H 11.095615 12.250406 13.925620 11.576165 9.491730 43 H 9.731317 11.175127 13.144411 11.548646 9.238889 44 H 6.034518 7.109576 9.064504 8.308917 6.115115 45 H 4.830506 5.527257 7.346061 6.681085 4.607088 46 H 5.808959 6.878068 8.454561 6.377229 4.041251 47 H 5.372680 6.965334 8.864399 7.543126 5.155865 48 H 6.703275 8.112586 9.924787 8.087701 5.702733 41 42 43 44 45 41 H 0.000000 42 H 4.291289 0.000000 43 H 4.953930 2.522942 0.000000 44 H 4.477062 5.989579 4.533643 0.000000 45 H 4.567113 7.200578 6.087144 1.772236 0.000000 46 H 3.494827 6.393026 6.056471 4.767279 4.408129 47 H 4.896579 6.872465 5.984035 4.909724 4.823195 48 H 3.556771 5.130742 4.542089 4.415797 4.737550 46 47 48 46 H 0.000000 47 H 1.775401 0.000000 48 H 1.774650 1.771091 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2295882 0.0722157 0.0655256 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2350607335 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-53453.chk" B after Tr= -0.000035 -0.000006 0.000011 Rot= 1.000000 0.000000 -0.000001 0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40649283. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1270. Iteration 1 A*A^-1 deviation from orthogonality is 2.31D-15 for 1100 308. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1270. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2458 1406. Error on total polarization charges = 0.00935 SCF Done: E(RAPF) = -1794.20712089 A.U. after 4 cycles NFock= 4 Conv=0.43D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000104 0.000000223 0.000000090 2 9 0.000000199 0.000000828 0.000000445 3 9 -0.000000041 0.000000721 0.000000083 4 8 0.000000037 0.000000109 -0.000000422 5 7 0.000000187 0.000000125 0.000000312 6 7 0.000000589 -0.000000428 0.000000603 7 7 0.000000293 -0.000000190 0.000000626 8 7 -0.000000256 0.000000090 -0.000000246 9 7 -0.000000521 -0.000001597 -0.000000944 10 6 0.000000499 -0.000000490 0.000000448 11 6 0.000000605 0.000000090 0.000000720 12 6 0.000000383 -0.000000063 0.000000265 13 6 0.000000122 0.000000531 0.000000181 14 6 -0.000000015 0.000000249 0.000000039 15 6 -0.000000284 0.000000591 -0.000000148 16 6 0.000000008 0.000000073 -0.000000150 17 6 -0.000000069 0.000000025 -0.000000324 18 6 -0.000000164 -0.000000478 0.000000081 19 6 -0.000000118 -0.000001599 -0.000000504 20 6 -0.000000205 -0.000000494 -0.000000390 21 6 -0.000000231 -0.000000732 -0.000000586 22 6 -0.000000245 -0.000000999 -0.000000535 23 6 -0.000000457 -0.000001059 -0.000000595 24 6 -0.000000477 -0.000000854 -0.000000842 25 6 -0.000000307 -0.000000616 -0.000000437 26 6 0.000000199 0.000000469 0.000000241 27 6 0.000000104 0.000000466 0.000000055 28 6 -0.000000092 0.000000755 0.000000217 29 6 0.000000229 0.000000968 0.000000360 30 6 0.000000254 0.000000972 0.000000433 31 6 0.000000061 0.000000864 0.000000247 32 1 0.000000496 -0.000000626 0.000000503 33 1 0.000000555 0.000000275 0.000000780 34 1 -0.000000188 -0.000000151 0.000000224 35 1 0.000000049 0.000000672 0.000000148 36 1 -0.000000064 -0.000000211 -0.000000150 37 1 -0.000000105 -0.000000679 -0.000000260 38 1 -0.000000204 -0.000001203 -0.000000459 39 1 -0.000000398 -0.000001010 -0.000000692 40 1 -0.000000331 -0.000000502 -0.000000483 41 1 -0.000000073 0.000000330 0.000000013 42 1 0.000000158 0.000001122 0.000000442 43 1 0.000000271 0.000001182 0.000000588 44 1 0.000000342 0.000000287 0.000000444 45 1 0.000000209 0.000000025 0.000000394 46 1 -0.000000324 0.000000470 -0.000000345 47 1 -0.000000341 0.000000668 -0.000000308 48 1 -0.000000234 0.000000802 -0.000000158 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001599 RMS 0.000000506 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000354 RMS 0.000000068 Search for a local minimum. Step number 37 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 37 DE= -2.73D-12 DEPred=-2.11D-11 R= 1.29D-01 Trust test= 1.29D-01 RLast= 1.11D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 -1 -1 0 0 0 -1 0 0 -1 0 0 0 0 0 ITU= 0 0 0 0 1 0 0 1 1 -1 1 -1 1 -1 -1 1 0 Eigenvalues --- 0.00214 0.00269 0.00299 0.00399 0.00506 Eigenvalues --- 0.00808 0.00944 0.01269 0.01404 0.01627 Eigenvalues --- 0.01793 0.01903 0.02049 0.02067 0.02070 Eigenvalues --- 0.02129 0.02141 0.02166 0.02176 0.02184 Eigenvalues --- 0.02189 0.02202 0.02212 0.02222 0.02230 Eigenvalues --- 0.02237 0.02255 0.02265 0.02299 0.02407 Eigenvalues --- 0.02450 0.02490 0.03106 0.04561 0.04656 Eigenvalues --- 0.04867 0.05085 0.05461 0.05548 0.05583 Eigenvalues --- 0.05779 0.06005 0.06057 0.06678 0.07091 Eigenvalues --- 0.07380 0.08466 0.08574 0.09790 0.12572 Eigenvalues --- 0.14961 0.15461 0.15823 0.15899 0.15943 Eigenvalues --- 0.15996 0.16000 0.16002 0.16006 0.16016 Eigenvalues --- 0.16021 0.16076 0.16143 0.16886 0.18561 Eigenvalues --- 0.19003 0.19271 0.20606 0.22032 0.22054 Eigenvalues --- 0.22478 0.22909 0.22934 0.23335 0.23791 Eigenvalues --- 0.24071 0.24661 0.24685 0.24829 0.24969 Eigenvalues --- 0.25059 0.25146 0.25801 0.25924 0.26871 Eigenvalues --- 0.27308 0.28074 0.29250 0.29430 0.30851 Eigenvalues --- 0.32112 0.33564 0.34448 0.34479 0.34539 Eigenvalues --- 0.34637 0.34673 0.34806 0.34856 0.35336 Eigenvalues --- 0.35414 0.35452 0.35467 0.35495 0.35510 Eigenvalues --- 0.35686 0.35896 0.35970 0.36460 0.36933 Eigenvalues --- 0.39413 0.40477 0.40963 0.41867 0.42307 Eigenvalues --- 0.42863 0.44015 0.45371 0.45530 0.46593 Eigenvalues --- 0.46739 0.46818 0.46995 0.47509 0.47525 Eigenvalues --- 0.47990 0.48457 0.49443 0.51335 0.51814 Eigenvalues --- 0.52308 0.53662 0.54315 0.56136 0.59155 Eigenvalues --- 0.62807 0.67664 1.25989 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 37 36 35 34 33 32 31 30 29 28 RFO step: Lambda=-6.71332763D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.13536178D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003385 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28399 0.00000 0.00000 0.00000 0.00000 3.28399 R2 3.24078 -0.00000 0.00000 0.00000 0.00000 3.24078 R3 2.56039 0.00000 0.00000 0.00000 0.00000 2.56040 R4 2.54003 -0.00000 0.00000 0.00000 0.00000 2.54003 R5 2.65202 -0.00000 0.00000 -0.00000 -0.00000 2.65202 R6 1.84700 0.00000 0.00000 0.00000 0.00000 1.84701 R7 2.55187 0.00000 0.00000 0.00000 0.00000 2.55187 R8 2.54375 -0.00000 0.00000 -0.00000 -0.00000 2.54375 R9 2.73198 -0.00000 0.00000 -0.00000 -0.00000 2.73198 R10 2.49770 -0.00000 0.00000 -0.00000 -0.00000 2.49770 R11 2.56659 0.00000 0.00000 0.00000 0.00000 2.56659 R12 2.49786 -0.00000 0.00000 -0.00000 -0.00000 2.49785 R13 2.46561 -0.00000 0.00000 -0.00000 -0.00000 2.46561 R14 2.60519 0.00000 0.00000 -0.00000 -0.00000 2.60519 R15 2.19787 -0.00000 0.00000 -0.00000 -0.00000 2.19787 R16 2.04441 0.00000 0.00000 0.00000 0.00000 2.04441 R17 2.04293 -0.00000 0.00000 0.00000 0.00000 2.04293 R18 2.93706 -0.00000 0.00000 -0.00000 -0.00000 2.93706 R19 2.06209 0.00000 0.00000 0.00000 0.00000 2.06209 R20 2.06233 0.00000 0.00000 0.00000 0.00000 2.06233 R21 2.95973 0.00000 0.00000 0.00000 0.00000 2.95973 R22 2.88182 0.00000 0.00000 -0.00000 -0.00000 2.88182 R23 2.89967 -0.00000 0.00000 -0.00000 -0.00000 2.89967 R24 2.84265 0.00000 0.00000 -0.00000 -0.00000 2.84265 R25 2.06638 0.00000 0.00000 0.00000 0.00000 2.06638 R26 2.06435 -0.00000 0.00000 -0.00000 -0.00000 2.06435 R27 2.06555 0.00000 0.00000 0.00000 0.00000 2.06555 R28 2.06492 0.00000 0.00000 0.00000 0.00000 2.06492 R29 2.59246 -0.00000 0.00000 -0.00000 -0.00000 2.59246 R30 2.04197 0.00000 0.00000 0.00000 0.00000 2.04197 R31 2.77702 -0.00000 0.00000 -0.00000 -0.00000 2.77702 R32 2.70086 0.00000 0.00000 0.00000 0.00000 2.70086 R33 2.65142 -0.00000 0.00000 -0.00000 -0.00000 2.65142 R34 2.65026 -0.00000 0.00000 -0.00000 -0.00000 2.65026 R35 2.61765 0.00000 0.00000 0.00000 0.00000 2.61765 R36 2.05050 0.00000 0.00000 0.00000 0.00000 2.05050 R37 2.65080 0.00000 0.00000 -0.00000 -0.00000 2.65080 R38 2.04971 0.00000 0.00000 0.00000 0.00000 2.04971 R39 2.64891 0.00000 0.00000 0.00000 0.00000 2.64891 R40 2.61958 -0.00000 0.00000 -0.00000 -0.00000 2.61958 R41 2.04993 0.00000 0.00000 0.00000 0.00000 2.04993 R42 2.04882 -0.00000 0.00000 0.00000 0.00000 2.04882 R43 2.63789 0.00000 0.00000 0.00000 0.00000 2.63789 R44 2.63943 0.00000 0.00000 0.00000 0.00000 2.63943 R45 2.62049 -0.00000 0.00000 -0.00000 -0.00000 2.62049 R46 2.04610 -0.00000 0.00000 -0.00000 -0.00000 2.04610 R47 2.61997 -0.00000 0.00000 -0.00000 -0.00000 2.61997 R48 2.62934 -0.00000 0.00000 -0.00000 -0.00000 2.62934 R49 2.04877 -0.00000 0.00000 -0.00000 -0.00000 2.04877 R50 2.61846 -0.00000 0.00000 0.00000 0.00000 2.61846 R51 2.04931 0.00000 0.00000 0.00000 0.00000 2.04931 A1 1.56409 -0.00000 0.00000 -0.00000 -0.00000 1.56409 A2 1.85758 -0.00000 0.00000 -0.00000 -0.00000 1.85758 A3 1.91338 0.00000 0.00000 -0.00000 -0.00000 1.91338 A4 2.11061 0.00000 0.00000 0.00000 0.00000 2.11061 A5 2.25878 -0.00000 0.00000 -0.00000 -0.00000 2.25878 A6 1.78734 -0.00000 0.00000 -0.00000 -0.00000 1.78733 A7 1.78476 0.00000 0.00000 -0.00000 -0.00000 1.78476 A8 1.96107 0.00000 0.00000 0.00000 0.00000 1.96107 A9 2.01072 0.00000 0.00000 0.00000 0.00000 2.01072 A10 2.12132 0.00000 0.00000 0.00000 0.00000 2.12132 A11 2.15113 -0.00000 0.00000 -0.00000 -0.00000 2.15113 A12 1.92858 0.00000 0.00000 0.00000 0.00000 1.92858 A13 2.14607 -0.00000 0.00000 -0.00000 -0.00000 2.14607 A14 2.20848 -0.00000 0.00000 -0.00000 -0.00000 2.20848 A15 1.96939 0.00000 0.00000 0.00000 0.00000 1.96939 A16 1.89858 -0.00000 0.00000 -0.00000 -0.00000 1.89858 A17 1.85784 -0.00000 0.00000 0.00000 0.00000 1.85784 A18 1.92835 -0.00000 0.00000 -0.00000 -0.00000 1.92835 A19 1.91199 -0.00000 0.00000 0.00000 0.00000 1.91199 A20 1.89515 0.00000 0.00000 -0.00000 -0.00000 1.89515 A21 1.91794 0.00000 0.00000 0.00000 0.00000 1.91794 A22 1.92584 0.00000 0.00000 -0.00000 -0.00000 1.92584 A23 1.87165 -0.00000 0.00000 -0.00000 -0.00000 1.87165 A24 1.90700 -0.00000 0.00000 -0.00000 -0.00000 1.90699 A25 1.91502 0.00000 0.00000 0.00000 0.00000 1.91502 A26 1.92622 0.00000 0.00000 0.00000 0.00000 1.92623 A27 1.94689 0.00000 0.00000 0.00000 0.00000 1.94689 A28 1.92833 -0.00000 0.00000 -0.00000 -0.00000 1.92833 A29 1.88421 -0.00000 0.00000 -0.00000 -0.00000 1.88421 A30 1.91082 0.00000 0.00000 0.00000 0.00000 1.91082 A31 1.90224 0.00000 0.00000 0.00000 0.00000 1.90224 A32 1.89015 -0.00000 0.00000 0.00000 0.00000 1.89015 A33 1.92431 -0.00000 0.00000 0.00000 0.00000 1.92431 A34 1.92629 0.00000 0.00000 0.00000 0.00000 1.92629 A35 1.93096 -0.00000 0.00000 -0.00000 -0.00000 1.93095 A36 1.89643 0.00000 0.00000 0.00000 0.00000 1.89643 A37 1.89567 0.00000 0.00000 -0.00000 -0.00000 1.89567 A38 1.88930 -0.00000 0.00000 0.00000 0.00000 1.88930 A39 1.98177 -0.00000 0.00000 -0.00000 -0.00000 1.98177 A40 2.14274 0.00000 0.00000 0.00000 0.00000 2.14274 A41 2.15838 0.00000 0.00000 -0.00000 -0.00000 2.15838 A42 1.92822 0.00000 0.00000 0.00000 0.00000 1.92822 A43 2.10590 0.00000 0.00000 0.00000 0.00000 2.10590 A44 2.24880 -0.00000 0.00000 -0.00000 -0.00000 2.24879 A45 1.98955 -0.00000 0.00000 0.00000 0.00000 1.98955 A46 2.08860 0.00000 0.00000 0.00000 0.00000 2.08861 A47 2.20493 0.00000 0.00000 -0.00000 -0.00000 2.20493 A48 2.11548 -0.00000 0.00000 -0.00000 -0.00000 2.11548 A49 2.09345 0.00000 0.00000 -0.00000 -0.00000 2.09345 A50 2.07426 0.00000 0.00000 0.00000 0.00000 2.07426 A51 2.10897 0.00000 0.00000 -0.00000 -0.00000 2.10897 A52 2.09847 -0.00000 0.00000 -0.00000 -0.00000 2.09847 A53 2.07560 -0.00000 0.00000 0.00000 0.00000 2.07560 A54 2.09063 0.00000 0.00000 -0.00000 -0.00000 2.09063 A55 2.09951 0.00000 0.00000 0.00000 0.00000 2.09951 A56 2.09301 -0.00000 0.00000 -0.00000 -0.00000 2.09301 A57 2.09417 0.00000 0.00000 0.00000 0.00000 2.09417 A58 2.09597 0.00000 0.00000 -0.00000 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0.00000 0.00000 0.00000 0.00000 2.12003 A78 2.08259 0.00000 0.00000 0.00000 0.00000 2.08259 A79 2.11945 0.00000 0.00000 0.00000 0.00000 2.11945 A80 2.08114 -0.00000 0.00000 -0.00000 -0.00000 2.08114 A81 2.08334 0.00000 0.00000 0.00000 0.00000 2.08334 A82 2.05206 -0.00000 0.00000 -0.00000 -0.00000 2.05206 A83 2.14778 -0.00000 0.00000 0.00000 0.00000 2.14778 A84 3.14103 0.00000 0.00000 0.00000 0.00000 3.14103 A85 3.14245 -0.00000 0.00000 -0.00000 -0.00000 3.14245 D1 0.00082 0.00000 0.00000 0.00000 0.00000 0.00082 D2 3.11686 0.00000 0.00000 0.00001 0.00001 3.11687 D3 0.00676 -0.00000 0.00000 -0.00000 -0.00000 0.00676 D4 -3.11186 -0.00000 0.00000 0.00000 0.00000 -3.11186 D5 1.27053 -0.00000 0.00000 -0.00000 -0.00000 1.27052 D6 -0.83348 0.00000 0.00000 -0.00000 -0.00000 -0.83348 D7 -2.93206 -0.00000 0.00000 -0.00000 -0.00000 -2.93207 D8 0.00187 -0.00000 0.00000 -0.00000 -0.00000 0.00187 D9 3.11518 -0.00000 0.00000 0.00000 0.00000 3.11518 D10 -0.00285 0.00000 0.00000 0.00000 0.00000 -0.00285 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-0.00000 0.00000 -0.00000 -0.00000 3.13882 D122 -0.00061 -0.00000 0.00000 -0.00000 -0.00000 -0.00061 D123 -0.00349 0.00000 0.00000 -0.00000 -0.00000 -0.00349 D124 3.14026 0.00000 0.00000 -0.00000 -0.00000 3.14026 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000194 0.000006 NO RMS Displacement 0.000034 0.000004 NO Predicted change in Energy=-2.386077D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965002 7.977807 6.696177 2 9 0 -2.000554 10.814031 2.790447 3 9 0 2.384597 9.355884 -0.047430 4 8 0 1.084290 8.430107 4.473323 5 7 0 1.112229 11.209734 5.093614 6 7 0 2.117113 10.937279 5.953577 7 7 0 2.694581 12.634691 4.573023 8 7 0 -0.488042 7.380425 6.491697 9 7 0 3.764716 4.202456 11.976114 10 6 0 3.038849 11.816511 5.600992 11 6 0 1.474401 12.219260 4.280184 12 6 0 -0.110569 10.438697 5.111385 13 6 0 -0.053996 9.196424 4.179093 14 6 0 -1.351648 8.342112 4.377329 15 6 0 -1.365899 7.116373 3.454367 16 6 0 -1.473548 7.894167 5.808169 17 6 0 -2.183207 7.277923 8.052647 18 6 0 -0.863213 7.031635 7.771602 19 6 0 2.980862 4.684895 11.265099 20 6 0 0.124512 6.436282 8.682369 21 6 0 -0.109830 6.366588 10.063977 22 6 0 0.820471 5.791125 10.913783 23 6 0 2.016708 5.277015 10.391877 24 6 0 2.266413 5.348558 9.014408 25 6 0 1.326433 5.923406 8.173219 26 6 0 0.067777 9.647530 2.727446 27 6 0 1.184461 9.289986 1.969986 28 6 0 1.297016 9.716453 0.655300 29 6 0 0.330569 10.498862 0.042115 30 6 0 -0.788109 10.862855 0.785098 31 6 0 -0.898398 10.436318 2.098822 32 1 0 3.991813 11.872403 6.110058 33 1 0 0.826354 12.616690 3.511552 34 1 0 0.907649 7.989444 5.327672 35 1 0 -2.211409 8.975223 4.141364 36 1 0 -2.733400 7.070027 8.959113 37 1 0 -1.019811 6.781005 10.485382 38 1 0 0.631587 5.744560 11.980857 39 1 0 3.191740 4.951469 8.610883 40 1 0 1.515240 5.972308 7.106715 41 1 0 1.959312 8.679505 2.416377 42 1 0 0.452556 10.813424 -0.988214 43 1 0 -1.576568 11.472910 0.358254 44 1 0 -0.940314 11.089417 4.830623 45 1 0 -0.256493 10.114570 6.143209 46 1 0 -0.483917 6.497372 3.634078 47 1 0 -2.259244 6.513436 3.636406 48 1 0 -1.368435 7.423864 2.405818 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.922301 0.000000 3 F 8.717427 5.423033 0.000000 4 O 4.641380 4.246342 4.794275 0.000000 5 N 5.444022 3.892374 5.611240 2.848134 0.000000 6 N 5.927716 5.193820 6.211637 3.089301 1.350393 7 N 7.630545 5.341973 5.674086 4.503499 2.192111 8 N 2.556170 5.270350 7.410444 2.765482 4.379397 9 N 9.349872 12.701486 13.154017 9.019401 10.173812 10 C 7.209806 5.856596 6.195757 4.069357 2.082660 11 C 6.598124 4.033522 5.268361 3.814075 1.346097 12 C 4.088439 3.016566 5.831955 2.422651 1.445700 13 C 4.036669 2.886880 4.882178 1.403391 2.499969 14 C 2.848277 3.008264 5.879265 2.439416 3.847988 15 C 3.715983 3.810019 5.598590 2.961012 5.058048 16 C 1.737811 4.232019 7.163096 2.934549 4.264953 17 C 1.714949 6.342568 9.528589 4.981528 5.922408 18 C 2.543481 6.357041 8.779958 4.077638 5.341395 19 C 8.189726 11.584496 12.253448 7.984474 9.173470 20 C 3.983259 7.641684 9.478473 4.755268 6.053148 21 C 4.700011 8.732629 10.835063 6.077782 7.046560 22 C 6.074502 9.958732 11.631947 6.965152 7.957438 23 C 6.765346 10.226372 11.213904 6.770574 8.005425 24 C 6.297209 9.317516 9.909064 5.613806 7.145499 25 C 4.981829 7.997580 8.971103 4.475647 6.121693 26 C 5.266550 2.375434 3.626658 2.358708 3.021608 27 C 6.424697 3.624940 2.348326 2.648797 3.667111 28 C 7.594727 4.078909 1.344125 4.034506 4.686433 29 C 7.841750 3.617567 2.352329 4.948075 5.160811 30 C 6.928435 2.343892 3.609727 4.798661 4.721749 31 C 5.608101 1.354903 4.068389 3.687029 3.689115 32 H 7.994291 6.931697 6.843294 4.793953 3.124786 33 H 6.784942 3.429429 5.072212 4.303371 2.136391 34 H 4.107355 4.782619 5.739360 0.977393 3.235260 35 H 2.844259 2.291429 6.230102 3.356930 4.116599 36 H 2.449201 7.253073 10.608339 6.045402 6.846030 37 H 4.424271 8.742950 11.364864 6.579637 7.295917 38 H 6.771314 10.820875 12.680473 7.986249 8.805298 39 H 7.122520 9.757409 9.747653 5.801868 7.474051 40 H 4.925762 7.377890 7.961543 3.627844 5.625445 41 H 6.561855 4.514052 2.590116 2.249198 3.779842 42 H 8.875263 4.505112 2.596590 5.992302 6.130323 43 H 7.369719 2.555279 4.509679 5.768241 5.451837 44 H 4.154729 2.315656 6.152688 3.361341 2.072818 45 H 3.493930 3.843436 6.773106 2.724634 2.043144 46 H 4.209978 4.652467 5.472930 2.626609 5.185006 47 H 3.464776 4.390635 6.573843 3.943765 5.962005 48 H 4.611188 3.469978 4.882252 3.361988 5.264101 6 7 8 9 10 6 N 0.000000 7 N 2.262876 0.000000 8 N 4.441578 6.435659 0.000000 9 N 9.183866 11.271803 7.633104 0.000000 10 C 1.321727 1.358182 5.736826 9.957052 0.000000 11 C 2.203814 1.321808 5.670652 11.346454 2.086681 12 C 2.433195 3.602927 3.376503 10.051519 3.472307 13 C 3.300467 4.419449 2.972270 10.015778 4.295619 14 C 4.609962 5.902245 2.478146 10.052635 5.731078 15 C 5.742538 6.941953 3.172654 10.365052 6.789779 16 C 4.708983 6.432064 1.304747 8.894475 5.982427 17 C 6.024096 8.037136 2.306655 7.760792 7.340250 18 C 5.238474 7.367702 1.378609 6.862937 6.544667 19 C 8.249281 10.395436 6.487260 1.163064 9.107437 20 C 5.628120 7.868434 2.462858 5.393499 6.850920 21 C 6.538033 8.792292 3.732571 4.832375 7.715832 22 C 7.264146 9.515877 4.877799 3.510128 8.333800 23 C 7.193551 9.404997 5.090139 2.592299 8.170823 24 C 6.373757 8.543826 4.252009 3.511433 7.354079 25 C 5.539937 7.737867 2.871017 4.834140 6.654127 26 C 4.033752 4.385132 4.429253 11.351390 4.667871 27 C 4.410489 4.499257 5.185515 11.517955 4.796487 28 C 5.498610 5.081126 6.535058 12.831778 5.648370 29 C 6.191068 5.538902 7.210540 13.923305 6.322348 30 C 5.929505 5.442141 6.691983 13.795940 6.224781 31 C 4.919695 4.885080 5.366957 12.576429 5.447204 32 H 2.100819 2.150900 6.355518 9.658689 1.081856 33 H 3.232641 2.148794 6.166633 12.291546 3.146614 34 H 3.247198 5.033979 1.916719 8.167367 4.388982 35 H 5.086244 6.135696 3.322264 10.948821 6.145619 36 H 6.893211 8.925595 3.350540 7.716915 8.192981 37 H 6.903055 9.111440 4.073279 5.635858 8.104709 38 H 8.093159 10.325011 5.836138 3.492077 9.130508 39 H 6.636717 8.693870 4.891991 3.494868 7.497441 40 H 5.132535 7.224804 2.524714 5.648324 6.224411 41 H 4.199312 4.564563 4.928021 10.709436 4.598693 42 H 7.139647 6.266662 8.283675 14.924782 7.149317 43 H 6.725907 6.112015 7.453351 14.709299 6.993314 44 H 3.260680 3.958117 4.089051 10.982968 4.117751 45 H 2.519289 4.186327 2.765973 9.227459 3.748317 46 H 5.644308 6.975038 2.990951 9.638833 6.676217 47 H 6.640194 7.930157 3.470089 10.544167 7.749322 48 H 6.089312 6.953962 4.179879 11.327722 6.994901 11 12 13 14 15 11 C 0.000000 12 C 2.524565 0.000000 13 C 3.388769 1.554223 0.000000 14 C 4.798777 2.544559 1.566221 0.000000 15 C 5.898197 3.919106 2.563772 1.534438 0.000000 16 C 5.452666 2.969487 2.522874 1.504266 2.481318 17 C 7.212932 4.789295 4.818569 3.915603 4.673143 18 C 6.675768 4.387630 4.271682 3.671104 4.347228 19 C 10.383887 8.973928 8.931727 8.921169 9.263582 20 C 7.392176 5.369033 5.284860 4.934025 5.478673 21 C 8.379487 6.411726 6.530156 6.146769 6.769552 22 C 9.260301 7.492302 7.597158 7.345125 7.885391 23 C 9.265077 7.684521 7.632055 7.544231 7.934376 24 C 8.381331 6.840552 6.600806 6.599563 6.872621 25 C 7.403742 5.641600 5.345210 5.237465 5.562318 26 C 3.317135 2.518118 1.524993 2.537912 2.998431 27 C 3.741888 3.586785 2.534301 3.622929 3.665012 28 C 4.408547 4.728596 3.809564 4.770507 4.656856 29 C 4.714801 5.088783 4.354173 5.125964 5.095360 30 C 4.378860 4.399514 3.851638 4.424460 4.636266 31 C 3.683394 3.113874 2.564737 3.127735 3.616364 32 H 3.131471 4.458968 5.220925 6.634597 7.640523 33 H 1.081069 2.860234 3.594279 4.874964 5.921378 34 H 4.394290 2.661276 1.923745 2.476277 3.072547 35 H 4.912050 2.737924 2.169051 1.093480 2.154570 36 H 8.130963 5.747364 5.877871 4.951786 5.672252 37 H 8.619756 6.563938 6.821754 6.313120 7.047512 38 H 10.096160 8.353165 8.558792 8.276119 8.864134 39 H 8.632786 7.298041 6.942277 7.075438 7.214468 40 H 6.856774 5.154923 4.629082 4.613520 4.790563 41 H 4.029737 3.826516 2.725396 3.862852 3.818093 42 H 5.547663 6.136989 5.438046 6.176697 6.059000 43 H 5.024638 5.080453 4.701003 5.099554 5.348804 44 H 2.722201 1.091211 2.189401 2.814668 4.226143 45 H 3.300996 1.091336 2.177555 2.731172 4.177300 46 H 6.082143 4.225620 2.786890 2.169896 1.092406 47 H 6.849159 4.711692 3.515118 2.171809 1.093040 48 H 5.881393 4.241643 2.830940 2.174930 1.092708 16 17 18 19 20 16 C 0.000000 17 C 2.433321 0.000000 18 C 2.229695 1.371871 0.000000 19 C 7.740755 6.611449 5.699879 0.000000 20 C 3.597256 2.535838 1.469538 4.230436 0.000000 21 C 4.722830 3.029005 2.502969 3.717952 1.403073 22 C 5.979348 4.406671 3.774514 2.452439 2.424829 23 C 6.327855 5.207199 4.270653 1.429236 2.801201 24 C 5.545034 4.944346 3.764555 2.452854 2.425105 25 C 4.161400 3.763885 2.486768 3.718974 1.402459 26 C 3.865336 6.248178 5.757878 10.295889 6.765829 27 C 4.872882 7.237980 6.553767 10.527728 7.370428 28 C 6.127709 8.531068 7.906743 11.862535 8.750321 29 C 6.579260 8.992338 8.555217 12.914397 9.549922 30 C 5.874877 8.222852 7.968383 12.735884 9.099138 31 C 4.533496 6.861066 6.616157 11.495571 7.771082 32 H 6.766659 7.938121 7.054434 8.902626 7.150120 33 H 5.732907 7.627675 7.224645 11.299237 8.088718 34 H 2.431061 4.181524 3.166408 7.104315 3.778837 35 H 2.119283 4.263773 4.332874 9.803785 5.702936 36 H 3.492117 1.080562 2.215684 6.607512 2.940387 37 H 4.829216 2.742010 2.729825 4.583342 2.163138 38 H 6.866912 5.070021 4.648529 2.674750 3.408171 39 H 6.187051 5.883373 4.634018 2.675892 3.408471 40 H 3.783202 4.034592 2.687245 4.593216 2.152228 41 H 4.889329 7.133894 6.273799 9.762190 6.903709 42 H 7.643479 10.059035 9.631591 13.931794 10.620130 43 H 6.520705 8.784623 8.671305 13.631089 9.876851 44 H 3.383720 5.143317 5.012075 9.889187 6.133634 45 H 2.554146 3.924888 3.538963 8.136068 4.485789 46 H 2.767143 4.797978 4.189082 8.574512 5.085191 47 H 2.690779 4.482567 4.395143 9.433941 5.581218 48 H 3.436310 5.707173 5.403770 10.242324 6.526814 21 22 23 24 25 21 C 0.000000 22 C 1.385203 0.000000 23 C 2.411816 1.402741 0.000000 24 C 2.790074 2.427806 1.401745 0.000000 25 C 2.415414 2.790016 2.411793 1.386223 0.000000 26 C 8.038707 9.080447 9.035665 7.927235 6.716380 27 C 8.702536 9.610725 9.366153 8.144285 7.059329 28 C 10.085832 10.994170 10.725087 9.481188 8.420640 29 C 10.849302 11.857317 11.714449 10.524979 9.383038 30 C 10.333154 11.441164 11.461187 10.366249 9.135304 31 C 8.979322 10.111175 10.192694 9.150227 7.887620 32 H 7.922812 8.373477 8.107660 7.346619 6.837503 33 H 9.103542 10.068832 10.130481 9.229352 8.171980 34 H 5.108963 6.003736 5.850936 4.734189 3.541332 35 H 6.804333 8.074431 8.403727 7.546533 6.171367 36 H 2.932348 4.252801 5.275532 5.288161 4.291225 37 H 1.085076 2.133079 3.389864 3.874911 3.403885 38 H 2.147336 1.084662 2.159171 3.410175 3.874649 39 H 3.874844 3.410468 2.158383 1.084778 2.148391 40 H 3.397309 3.874184 3.395172 2.143040 1.084191 41 H 8.253285 9.046856 8.671149 7.397536 6.413879 42 H 11.926506 12.923482 12.751661 11.541546 10.421506 43 H 11.064669 12.224879 12.327787 11.278528 10.014893 44 H 7.098085 8.256943 8.570621 7.793884 6.557344 45 H 5.425983 6.527665 6.827925 6.109314 4.918582 46 H 6.442099 7.429288 7.308231 6.150776 4.920427 47 H 6.779028 7.935150 8.090049 7.124706 5.812735 48 H 7.832580 8.935469 8.935619 7.822562 6.540382 26 27 28 29 30 26 C 0.000000 27 C 1.395911 0.000000 28 C 2.410304 1.386701 0.000000 29 C 2.829280 2.430473 1.386428 0.000000 30 C 2.445868 2.787276 2.383030 1.391386 0.000000 31 C 1.396727 2.380961 2.724299 2.396730 1.385629 32 H 5.638279 5.629414 6.454799 7.218812 7.226481 33 H 3.163254 3.683969 4.097691 4.094873 3.621599 34 H 3.196218 3.611384 4.996521 5.879397 5.636228 35 H 2.765112 4.043005 5.001111 5.058356 4.105296 36 H 7.302314 8.314190 9.602142 10.032829 9.218689 37 H 8.341786 9.146900 10.517369 11.167265 10.526666 38 H 10.058662 10.634532 12.020273 12.854088 12.391832 39 H 8.150274 8.182507 9.465006 10.601116 10.584262 40 H 5.897492 6.123920 7.462372 8.473589 8.317795 41 H 2.147497 1.082750 2.148322 3.405875 3.869937 42 H 3.913246 3.406977 2.148860 1.084163 2.164793 43 H 3.413056 3.871190 3.380956 2.164689 1.084449 44 H 2.742014 3.991975 4.931937 4.989359 4.054722 45 H 3.462761 4.491334 5.717432 6.141308 5.436165 46 H 3.324130 3.653955 4.733638 5.438521 5.221749 47 H 4.007964 4.727080 5.638554 5.959000 5.404779 48 H 2.666616 3.192122 3.927456 4.234303 3.845799 31 32 33 34 35 31 C 0.000000 32 H 6.485870 0.000000 33 H 3.118428 4.162490 0.000000 34 H 4.435591 5.020116 4.971550 0.000000 35 H 2.833862 7.123859 4.783821 3.479599 0.000000 36 H 7.858927 8.741190 8.550627 5.223976 5.207010 37 H 9.149341 8.377480 9.278893 5.637145 6.817703 38 H 11.045726 9.127314 10.908402 7.027132 8.943012 39 H 9.445620 7.402268 9.505464 5.022533 8.084629 40 H 7.129658 6.475945 7.586012 2.757354 5.630162 41 H 3.369531 5.288566 4.240805 3.171406 4.523046 42 H 3.390734 8.002077 4.862036 6.933426 6.065333 43 H 2.136356 8.015592 4.126204 6.557514 4.577487 44 H 2.809098 5.155182 2.682093 3.643057 2.561362 45 H 4.107630 4.597737 3.789298 2.556656 3.021124 46 H 4.247835 7.419811 6.259223 2.651603 3.062893 47 H 4.427761 8.597278 6.840044 3.881777 2.513497 48 H 3.064321 7.889433 5.745014 3.746688 2.475770 36 37 38 39 40 36 H 0.000000 37 H 2.312880 0.000000 38 H 4.712848 2.457190 0.000000 39 H 6.302130 4.959649 4.305822 0.000000 40 H 4.763120 4.300682 4.958828 2.472910 0.000000 41 H 8.210929 8.808423 10.092375 7.334101 5.433727 42 H 11.095614 12.250375 13.925597 11.576196 9.491764 43 H 9.731311 11.175092 13.144385 11.548673 9.238919 44 H 6.034491 7.109504 9.064449 8.308950 6.115158 45 H 4.830489 5.527186 7.346007 6.681118 4.607138 46 H 5.808968 6.878081 8.454573 6.377214 4.041229 47 H 5.372693 6.965362 8.864421 7.543103 5.155832 48 H 6.703283 8.112593 9.924793 8.087692 5.702721 41 42 43 44 45 41 H 0.000000 42 H 4.291289 0.000000 43 H 4.953930 2.522943 0.000000 44 H 4.477063 5.989585 4.533649 0.000000 45 H 4.567108 7.200579 6.087149 1.772236 0.000000 46 H 3.494835 6.393033 6.056475 4.767274 4.408127 47 H 4.896585 6.872471 5.984037 4.909718 4.823198 48 H 3.556775 5.130749 4.542093 4.415795 4.737552 46 47 48 46 H 0.000000 47 H 1.775401 0.000000 48 H 1.774650 1.771091 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2295883 0.0722156 0.0655256 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2348720856 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-53453.chk" B after Tr= 0.000037 0.000006 -0.000012 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= 40649283. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2799. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 2421 615. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 722. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2438 611. Error on total polarization charges = 0.00935 SCF Done: E(RAPF) = -1794.20712089 A.U. after 4 cycles NFock= 4 Conv=0.47D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000081 0.000000197 0.000000113 2 9 0.000000302 0.000000798 0.000000462 3 9 -0.000000017 0.000000690 0.000000089 4 8 0.000000013 0.000000016 -0.000000056 5 7 0.000000270 -0.000000217 0.000000619 6 7 0.000000320 -0.000000268 0.000000422 7 7 0.000000762 -0.000000246 0.000000795 8 7 0.000000009 -0.000000140 -0.000000292 9 7 -0.000000458 -0.000001664 -0.000000872 10 6 0.000000420 -0.000000304 0.000000359 11 6 0.000000509 0.000000067 0.000000578 12 6 0.000000321 0.000000229 0.000000310 13 6 0.000000064 0.000000246 0.000000141 14 6 -0.000000046 0.000000315 -0.000000016 15 6 -0.000000295 0.000000675 -0.000000192 16 6 -0.000000266 0.000000266 -0.000000017 17 6 -0.000000204 -0.000000086 -0.000000193 18 6 -0.000000192 -0.000000171 -0.000000164 19 6 -0.000000438 -0.000001339 -0.000000811 20 6 -0.000000204 -0.000000541 -0.000000456 21 6 -0.000000198 -0.000000778 -0.000000285 22 6 -0.000000279 -0.000001052 -0.000000507 23 6 -0.000000258 -0.000001182 -0.000000597 24 6 -0.000000339 -0.000000902 -0.000000560 25 6 -0.000000288 -0.000000594 -0.000000531 26 6 0.000000081 0.000000559 0.000000145 27 6 0.000000024 0.000000479 0.000000146 28 6 0.000000030 0.000000748 0.000000121 29 6 0.000000167 0.000000958 0.000000363 30 6 0.000000185 0.000000988 0.000000533 31 6 0.000000119 0.000000787 0.000000317 32 1 0.000000442 -0.000000650 0.000000497 33 1 0.000000487 0.000000321 0.000000665 34 1 -0.000000065 -0.000000080 -0.000000055 35 1 0.000000051 0.000000616 0.000000148 36 1 -0.000000156 -0.000000197 -0.000000203 37 1 -0.000000108 -0.000000744 -0.000000263 38 1 -0.000000244 -0.000001215 -0.000000511 39 1 -0.000000416 -0.000000957 -0.000000734 40 1 -0.000000286 -0.000000467 -0.000000488 41 1 -0.000000079 0.000000315 0.000000007 42 1 0.000000159 0.000001141 0.000000397 43 1 0.000000285 0.000001189 0.000000566 44 1 0.000000344 0.000000304 0.000000539 45 1 0.000000240 -0.000000042 0.000000282 46 1 -0.000000307 0.000000447 -0.000000330 47 1 -0.000000306 0.000000704 -0.000000301 48 1 -0.000000233 0.000000779 -0.000000178 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001664 RMS 0.000000498 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000164 RMS 0.000000042 Search for a local minimum. Step number 38 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 38 DE= 1.36D-11 DEPred=-2.39D-11 R=-5.72D-01 Trust test=-5.72D-01 RLast= 1.18D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 0 -1 -1 0 0 0 -1 0 0 -1 0 0 0 0 ITU= 0 0 0 0 0 1 0 0 1 1 -1 1 -1 1 -1 -1 1 0 Eigenvalues --- 0.00213 0.00255 0.00307 0.00393 0.00546 Eigenvalues --- 0.00800 0.00939 0.01242 0.01417 0.01626 Eigenvalues --- 0.01794 0.01901 0.02047 0.02067 0.02071 Eigenvalues --- 0.02129 0.02140 0.02165 0.02176 0.02184 Eigenvalues --- 0.02189 0.02202 0.02212 0.02222 0.02230 Eigenvalues --- 0.02236 0.02255 0.02265 0.02298 0.02406 Eigenvalues --- 0.02449 0.02489 0.03106 0.04549 0.04663 Eigenvalues --- 0.04856 0.05083 0.05467 0.05545 0.05581 Eigenvalues --- 0.05810 0.05998 0.06070 0.06681 0.07105 Eigenvalues --- 0.07369 0.08469 0.08568 0.09790 0.12579 Eigenvalues --- 0.15022 0.15486 0.15788 0.15874 0.15941 Eigenvalues --- 0.15996 0.16000 0.16002 0.16006 0.16016 Eigenvalues --- 0.16021 0.16077 0.16151 0.16898 0.18491 Eigenvalues --- 0.18935 0.19273 0.20589 0.22008 0.22059 Eigenvalues --- 0.22336 0.22900 0.22971 0.23345 0.23802 Eigenvalues --- 0.24075 0.24627 0.24688 0.24828 0.24973 Eigenvalues --- 0.25070 0.25143 0.25801 0.25907 0.26795 Eigenvalues --- 0.27324 0.28121 0.29289 0.29457 0.30894 Eigenvalues --- 0.32078 0.33589 0.34446 0.34482 0.34539 Eigenvalues --- 0.34626 0.34677 0.34808 0.34882 0.35337 Eigenvalues --- 0.35414 0.35451 0.35466 0.35495 0.35514 Eigenvalues --- 0.35686 0.35913 0.35970 0.36463 0.36890 Eigenvalues --- 0.39411 0.40460 0.40913 0.41857 0.42308 Eigenvalues --- 0.42851 0.43898 0.45365 0.45585 0.46606 Eigenvalues --- 0.46724 0.46819 0.46909 0.47519 0.47551 Eigenvalues --- 0.47991 0.48515 0.49530 0.51180 0.51735 Eigenvalues --- 0.52242 0.53629 0.54258 0.56153 0.59188 Eigenvalues --- 0.62953 0.67640 1.25996 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 38 37 36 35 34 33 32 31 30 29 RFO step: Lambda=-3.05714559D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.13141937D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002505 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28399 -0.00000 0.00000 -0.00000 -0.00000 3.28399 R2 3.24078 -0.00000 0.00000 -0.00000 -0.00000 3.24078 R3 2.56040 -0.00000 0.00000 -0.00000 -0.00000 2.56039 R4 2.54003 0.00000 0.00000 -0.00000 -0.00000 2.54003 R5 2.65202 0.00000 0.00000 0.00000 0.00000 2.65202 R6 1.84701 0.00000 0.00000 -0.00000 -0.00000 1.84701 R7 2.55187 -0.00000 0.00000 -0.00000 -0.00000 2.55187 R8 2.54375 0.00000 0.00000 0.00000 0.00000 2.54376 R9 2.73198 -0.00000 0.00000 0.00000 0.00000 2.73198 R10 2.49770 0.00000 0.00000 0.00000 0.00000 2.49770 R11 2.56659 -0.00000 0.00000 -0.00000 -0.00000 2.56659 R12 2.49785 0.00000 0.00000 0.00000 0.00000 2.49785 R13 2.46561 0.00000 0.00000 0.00000 0.00000 2.46561 R14 2.60519 0.00000 0.00000 0.00000 0.00000 2.60519 R15 2.19787 -0.00000 0.00000 0.00000 0.00000 2.19787 R16 2.04441 -0.00000 0.00000 -0.00000 -0.00000 2.04441 R17 2.04293 0.00000 0.00000 0.00000 0.00000 2.04293 R18 2.93706 0.00000 0.00000 0.00000 0.00000 2.93706 R19 2.06209 -0.00000 0.00000 -0.00000 -0.00000 2.06209 R20 2.06233 -0.00000 0.00000 -0.00000 -0.00000 2.06233 R21 2.95973 0.00000 0.00000 -0.00000 -0.00000 2.95973 R22 2.88182 0.00000 0.00000 0.00000 0.00000 2.88182 R23 2.89967 -0.00000 0.00000 0.00000 0.00000 2.89967 R24 2.84265 0.00000 0.00000 0.00000 0.00000 2.84265 R25 2.06638 -0.00000 0.00000 0.00000 0.00000 2.06638 R26 2.06435 0.00000 0.00000 0.00000 0.00000 2.06435 R27 2.06555 -0.00000 0.00000 -0.00000 -0.00000 2.06555 R28 2.06492 0.00000 0.00000 0.00000 0.00000 2.06492 R29 2.59246 0.00000 0.00000 0.00000 0.00000 2.59246 R30 2.04197 0.00000 0.00000 -0.00000 -0.00000 2.04197 R31 2.77702 0.00000 0.00000 0.00000 0.00000 2.77702 R32 2.70086 -0.00000 0.00000 -0.00000 -0.00000 2.70086 R33 2.65142 0.00000 0.00000 0.00000 0.00000 2.65142 R34 2.65026 0.00000 0.00000 0.00000 0.00000 2.65026 R35 2.61765 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1.85758 A3 1.91338 -0.00000 0.00000 -0.00000 -0.00000 1.91338 A4 2.11061 0.00000 0.00000 -0.00000 -0.00000 2.11061 A5 2.25878 0.00000 0.00000 0.00000 0.00000 2.25878 A6 1.78733 0.00000 0.00000 0.00000 0.00000 1.78734 A7 1.78476 -0.00000 0.00000 0.00000 0.00000 1.78476 A8 1.96107 -0.00000 0.00000 -0.00000 -0.00000 1.96107 A9 2.01072 0.00000 0.00000 0.00000 0.00000 2.01072 A10 2.12132 -0.00000 0.00000 -0.00000 -0.00000 2.12132 A11 2.15113 -0.00000 0.00000 0.00000 0.00000 2.15113 A12 1.92858 -0.00000 0.00000 -0.00000 -0.00000 1.92858 A13 2.14607 0.00000 0.00000 0.00000 0.00000 2.14607 A14 2.20848 -0.00000 0.00000 0.00000 0.00000 2.20848 A15 1.96939 -0.00000 0.00000 -0.00000 -0.00000 1.96939 A16 1.89858 0.00000 0.00000 0.00000 0.00000 1.89858 A17 1.85784 -0.00000 0.00000 -0.00000 -0.00000 1.85784 A18 1.92835 0.00000 0.00000 0.00000 0.00000 1.92835 A19 1.91199 0.00000 0.00000 -0.00000 -0.00000 1.91199 A20 1.89515 -0.00000 0.00000 0.00000 0.00000 1.89515 A21 1.91794 -0.00000 0.00000 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000147 0.000006 NO RMS Displacement 0.000025 0.000004 NO Predicted change in Energy=-1.267612D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965005 7.977807 6.696180 2 9 0 -2.000555 10.814036 2.790447 3 9 0 2.384586 9.355869 -0.047435 4 8 0 1.084286 8.430112 4.473325 5 7 0 1.112236 11.209732 5.093614 6 7 0 2.117105 10.937283 5.953596 7 7 0 2.694610 12.634662 4.573018 8 7 0 -0.488044 7.380433 6.491700 9 7 0 3.764725 4.202466 11.976111 10 6 0 3.038855 11.816498 5.601008 11 6 0 1.474430 12.219238 4.280170 12 6 0 -0.110568 10.438705 5.111381 13 6 0 -0.053999 9.196429 4.179093 14 6 0 -1.351652 8.342120 4.377333 15 6 0 -1.365907 7.116380 3.454371 16 6 0 -1.473551 7.894175 5.808173 17 6 0 -2.183210 7.277920 8.052647 18 6 0 -0.863214 7.031637 7.771604 19 6 0 2.980868 4.684903 11.265097 20 6 0 0.124511 6.436285 8.682370 21 6 0 -0.109847 6.366551 10.063973 22 6 0 0.820455 5.791090 10.913778 23 6 0 2.016713 5.277021 10.391875 24 6 0 2.266434 5.348603 9.014412 25 6 0 1.326451 5.923449 8.173224 26 6 0 0.067772 9.647530 2.727444 27 6 0 1.184453 9.289981 1.969983 28 6 0 1.297008 9.716444 0.655296 29 6 0 0.330562 10.498855 0.042111 30 6 0 -0.788114 10.862853 0.785095 31 6 0 -0.898401 10.436319 2.098821 32 1 0 3.991812 11.872390 6.110087 33 1 0 0.826398 12.616660 3.511521 34 1 0 0.907646 7.989449 5.327674 35 1 0 -2.211412 8.975232 4.141369 36 1 0 -2.733404 7.070022 8.959113 37 1 0 -1.019845 6.780933 10.485377 38 1 0 0.631558 5.744493 11.980848 39 1 0 3.191777 4.951546 8.610889 40 1 0 1.515273 5.972380 7.106724 41 1 0 1.959304 8.679499 2.416375 42 1 0 0.452548 10.813413 -0.988219 43 1 0 -1.576571 11.472909 0.358251 44 1 0 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6.342574 9.528587 4.981529 5.922415 18 C 2.543481 6.357044 8.779956 4.077638 5.341396 19 C 8.189727 11.584496 12.253442 7.984471 9.173461 20 C 3.983259 7.641687 9.478471 4.755268 6.053146 21 C 4.700011 8.732645 10.835072 6.077794 7.046585 22 C 6.074502 9.958745 11.631954 6.965162 7.957458 23 C 6.765347 10.226373 11.213899 6.770572 8.005418 24 C 6.297211 9.317506 9.909047 5.613791 7.145465 25 C 4.981831 7.997569 8.971086 4.475629 6.121657 26 C 5.266552 2.375434 3.626658 2.358708 3.021612 27 C 6.424698 3.624940 2.348326 2.648797 3.667115 28 C 7.594727 4.078909 1.344125 4.034506 4.686439 29 C 7.841752 3.617567 2.352329 4.948075 5.160817 30 C 6.928439 2.343892 3.609727 4.798661 4.721756 31 C 5.608105 1.354903 4.068389 3.687029 3.689121 32 H 7.994284 6.931709 6.843327 4.793952 3.124786 33 H 6.784965 3.429441 5.072166 4.303342 2.136391 34 H 4.107355 4.782619 5.739360 0.977393 3.235253 35 H 2.844260 2.291430 6.230102 3.356930 4.116600 36 H 2.449199 7.253079 10.608338 6.045403 6.846038 37 H 4.424270 8.742978 11.364883 6.579660 7.295967 38 H 6.771313 10.820895 12.680487 7.986264 8.805333 39 H 7.122522 9.757390 9.747625 5.801842 7.473995 40 H 4.925766 7.377868 7.961513 3.627807 5.625381 41 H 6.561853 4.514052 2.590116 2.249198 3.779843 42 H 8.875264 4.505112 2.596590 5.992302 6.130330 43 H 7.369724 2.555279 4.509679 5.768241 5.451844 44 H 4.154747 2.315654 6.152686 3.361341 2.072819 45 H 3.493936 3.843431 6.773109 2.724636 2.043143 46 H 4.209973 4.652464 5.472923 2.626610 5.185003 47 H 3.464768 4.390635 6.573839 3.943766 5.962004 48 H 4.611183 3.469975 4.882248 3.361991 5.264101 6 7 8 9 10 6 N 0.000000 7 N 2.262875 0.000000 8 N 4.441569 6.435647 0.000000 9 N 9.183849 11.271773 7.633104 0.000000 10 C 1.321727 1.358182 5.736813 9.957024 0.000000 11 C 2.203814 1.321808 5.670644 11.346435 2.086681 12 C 2.433194 3.602928 3.376506 10.051522 3.472307 13 C 3.300474 4.419443 2.972270 10.015778 4.295620 14 C 4.609962 5.902241 2.478147 10.052635 5.731077 15 C 5.742543 6.941945 3.172655 10.365053 6.789778 16 C 4.708977 6.432060 1.304747 8.894476 5.982420 17 C 6.024090 8.037141 2.306655 7.760793 7.340245 18 C 5.238465 7.367696 1.378609 6.862937 6.544656 19 C 8.249265 10.395409 6.487260 1.163064 9.107410 20 C 5.628109 7.868422 2.462858 5.393499 6.850904 21 C 6.538050 8.792314 3.732575 4.832375 7.715848 22 C 7.264159 9.515891 4.877802 3.510128 8.333809 23 C 7.193536 9.404974 5.090139 2.592299 8.170799 24 C 6.373714 8.543768 4.252006 3.511433 7.354022 25 C 5.539893 7.737811 2.871013 4.834140 6.654071 26 C 4.033768 4.385132 4.429253 11.351388 4.667882 27 C 4.410512 4.499251 5.185513 11.517951 4.796503 28 C 5.498635 5.081125 6.535057 12.831774 5.648391 29 C 6.191091 5.538909 7.210539 13.923302 6.322370 30 C 5.929522 5.442153 6.691983 13.795938 6.224800 31 C 4.919709 4.885089 5.366957 12.576428 5.447219 32 H 2.100819 2.150900 6.355502 9.658652 1.081856 33 H 3.232641 2.148794 6.166628 12.291530 3.146614 34 H 3.247198 5.033959 1.916718 8.167366 4.388971 35 H 5.086243 6.135699 3.322265 10.948821 6.145620 36 H 6.893205 8.925603 3.350541 7.716919 8.192978 37 H 6.903096 9.111493 4.073286 5.635857 8.104753 38 H 8.093187 10.325045 5.836142 3.492077 9.130536 39 H 6.636653 8.693782 4.891986 3.494869 7.497355 40 H 5.132462 7.224715 2.524706 5.648324 6.224323 41 H 4.199336 4.564549 4.928018 10.709431 4.598705 42 H 7.139671 6.266670 8.283675 14.924778 7.149341 43 H 6.725922 6.112031 7.453352 14.709298 6.993333 44 H 3.260677 3.958122 4.089059 10.982974 4.117751 45 H 2.519282 4.186327 2.765976 9.227466 3.748313 46 H 5.644313 6.975024 2.990953 9.638834 6.676214 47 H 6.640195 7.930151 3.470090 10.544169 7.749320 48 H 6.089321 6.953957 4.179880 11.327723 6.994905 11 12 13 14 15 11 C 0.000000 12 C 2.524566 0.000000 13 C 3.388759 1.554224 0.000000 14 C 4.798774 2.544560 1.566220 0.000000 15 C 5.898187 3.919107 2.563772 1.534438 0.000000 16 C 5.452665 2.969491 2.522874 1.504267 2.481317 17 C 7.212943 4.789306 4.818572 3.915603 4.673139 18 C 6.675769 4.387638 4.271684 3.671104 4.347227 19 C 10.383870 8.973930 8.931726 8.921169 9.263583 20 C 7.392171 5.369040 5.284861 4.934025 5.478672 21 C 8.379514 6.411755 6.530171 6.146773 6.769547 22 C 9.260320 7.492325 7.597169 7.345129 7.885387 23 C 9.265063 7.684525 7.632055 7.544232 7.934376 24 C 8.381286 6.840536 6.600794 6.599560 6.872627 25 C 7.403697 5.641582 5.345196 5.237461 5.562325 26 C 3.317126 2.518118 1.524993 2.537911 2.998429 27 C 3.741871 3.586786 2.534302 3.622928 3.665008 28 C 4.408533 4.728596 3.809564 4.770506 4.656852 29 C 4.714795 5.088783 4.354173 5.125963 5.095356 30 C 4.378861 4.399513 3.851638 4.424460 4.636263 31 C 3.683397 3.113873 2.564737 3.127735 3.616362 32 H 3.131471 4.458967 5.220928 6.634595 7.640524 33 H 1.081069 2.860236 3.594264 4.874959 5.921363 34 H 4.394271 2.661277 1.923745 2.476278 3.072549 35 H 4.912054 2.737923 2.169051 1.093480 2.154570 36 H 8.130978 5.747376 5.877874 4.951785 5.672246 37 H 8.619812 6.563985 6.821780 6.313129 7.047505 38 H 10.096198 8.353200 8.558810 8.276124 8.864127 39 H 8.632714 7.298010 6.942255 7.075431 7.214476 40 H 6.856698 5.154882 4.629052 4.613513 4.790576 41 H 4.029713 3.826517 2.725396 3.862850 3.818089 42 H 5.547658 6.136989 5.438046 6.176697 6.058997 43 H 5.024646 5.080452 4.701003 5.099554 5.348802 44 H 2.722209 1.091211 2.189402 2.814673 4.226146 45 H 3.300999 1.091336 2.177555 2.731169 4.177299 46 H 6.082128 4.225621 2.786889 2.169896 1.092406 47 H 6.849153 4.711692 3.515117 2.171809 1.093040 48 H 5.881384 4.241643 2.830941 2.174930 1.092708 16 17 18 19 20 16 C 0.000000 17 C 2.433321 0.000000 18 C 2.229695 1.371871 0.000000 19 C 7.740755 6.611450 5.699879 0.000000 20 C 3.597256 2.535839 1.469538 4.230436 0.000000 21 C 4.722833 3.029003 2.502970 3.717951 1.403073 22 C 5.979350 4.406670 3.774515 2.452439 2.424829 23 C 6.327856 5.207201 4.270654 1.429236 2.801202 24 C 5.545033 4.944350 3.764555 2.452854 2.425106 25 C 4.161398 3.763888 2.486768 3.718974 1.402459 26 C 3.865336 6.248181 5.757879 10.295888 6.765830 27 C 4.872881 7.237980 6.553767 10.527725 7.370427 28 C 6.127708 8.531068 7.906742 11.862531 8.750320 29 C 6.579259 8.992339 8.555218 12.914394 9.549921 30 C 5.874878 8.222855 7.968384 12.735883 9.099139 31 C 4.533497 6.861070 6.616159 11.495570 7.771084 32 H 6.766649 7.938111 7.054417 8.902590 7.150098 33 H 5.732909 7.627694 7.224650 11.299223 8.088718 34 H 2.431060 4.181525 3.166408 7.104313 3.778837 35 H 2.119283 4.263773 4.332875 9.803785 5.702936 36 H 3.492116 1.080562 2.215685 6.607516 2.940390 37 H 4.829222 2.742004 2.729826 4.583341 2.163138 38 H 6.866915 5.070018 4.648529 2.674750 3.408171 39 H 6.187048 5.883378 4.634019 2.675892 3.408471 40 H 3.783199 4.034598 2.687246 4.593216 2.152228 41 H 4.889327 7.133892 6.273797 9.762186 6.903707 42 H 7.643478 10.059036 9.631592 13.931791 10.620130 43 H 6.520706 8.784628 8.671307 13.631088 9.876853 44 H 3.383729 5.143336 5.012089 9.889193 6.133646 45 H 2.554147 3.924899 3.538972 8.136075 4.485798 46 H 2.767143 4.797974 4.189080 8.574513 5.085190 47 H 2.690778 4.482559 4.395140 9.433942 5.581216 48 H 3.436310 5.707169 5.403769 10.242325 6.526814 21 22 23 24 25 21 C 0.000000 22 C 1.385203 0.000000 23 C 2.411816 1.402741 0.000000 24 C 2.790074 2.427806 1.401745 0.000000 25 C 2.415414 2.790016 2.411793 1.386223 0.000000 26 C 8.038720 9.080458 9.035664 7.927222 6.716366 27 C 8.702547 9.610734 9.366151 8.144269 7.059313 28 C 10.085842 10.994178 10.725084 9.481173 8.420624 29 C 10.849313 11.857326 11.714447 10.524965 9.383024 30 C 10.333167 11.441175 11.461186 10.366237 9.135291 31 C 8.979336 10.111187 10.192694 9.150216 7.887607 32 H 7.922821 8.373480 8.107628 7.346553 6.837440 33 H 9.103573 10.068856 10.130471 9.229310 8.171940 34 H 5.108974 6.003745 5.850935 4.734175 3.541315 35 H 6.804339 8.074435 8.403728 7.546529 6.171362 36 H 2.932344 4.252799 5.275536 5.288169 4.291233 37 H 1.085076 2.133078 3.389864 3.874911 3.403885 38 H 2.147335 1.084662 2.159171 3.410175 3.874649 39 H 3.874843 3.410468 2.158384 1.084778 2.148391 40 H 3.397309 3.874183 3.395171 2.143039 1.084191 41 H 8.253294 9.046864 8.671145 7.397519 6.413862 42 H 11.926517 12.923491 12.751659 11.541532 10.421492 43 H 11.064683 12.224891 12.327787 11.278517 10.014882 44 H 7.098118 8.256971 8.570630 7.793873 6.557331 45 H 5.426016 6.527692 6.827933 6.109301 4.918566 46 H 6.442093 7.429283 7.308232 6.150783 4.920436 47 H 6.779016 7.935140 8.090050 7.124716 5.812747 48 H 7.832577 8.935467 8.935620 7.822567 6.540387 26 27 28 29 30 26 C 0.000000 27 C 1.395911 0.000000 28 C 2.410304 1.386701 0.000000 29 C 2.829280 2.430473 1.386428 0.000000 30 C 2.445868 2.787276 2.383030 1.391386 0.000000 31 C 1.396727 2.380961 2.724299 2.396730 1.385629 32 H 5.638294 5.629437 6.454828 7.218842 7.226505 33 H 3.163230 3.683929 4.097651 4.094844 3.621585 34 H 3.196218 3.611384 4.996521 5.879397 5.636228 35 H 2.765113 4.043005 5.001111 5.058357 4.105297 36 H 7.302316 8.314190 9.602142 10.032831 9.218692 37 H 8.341810 9.146922 10.517391 11.167288 10.526691 38 H 10.058679 10.634547 12.020289 12.854104 12.391850 39 H 8.150251 8.182481 9.464980 10.601091 10.584239 40 H 5.897463 6.123890 7.462343 8.473563 8.317770 41 H 2.147496 1.082750 2.148322 3.405875 3.869937 42 H 3.913246 3.406977 2.148860 1.084163 2.164793 43 H 3.413056 3.871190 3.380956 2.164689 1.084449 44 H 2.742013 3.991974 4.931934 4.989355 4.054718 45 H 3.462761 4.491335 5.717433 6.141307 5.436163 46 H 3.324127 3.653949 4.733632 5.438516 5.221745 47 H 4.007962 4.727077 5.638551 5.958996 5.404777 48 H 2.666613 3.192119 3.927452 4.234299 3.845796 31 32 33 34 35 31 C 0.000000 32 H 6.485887 0.000000 33 H 3.118419 4.162490 0.000000 34 H 4.435591 5.020108 4.971528 0.000000 35 H 2.833863 7.123859 4.783826 3.479599 0.000000 36 H 7.858931 8.741180 8.550652 5.223978 5.207010 37 H 9.149367 8.377518 9.278954 5.637165 6.817713 38 H 11.045745 9.127337 10.908444 7.027146 8.943019 39 H 9.445598 7.402172 9.505395 5.022511 8.084622 40 H 7.129633 6.475852 7.585940 2.757317 5.630154 41 H 3.369531 5.288587 4.240761 3.171406 4.523045 42 H 3.390734 8.002110 4.862008 6.933425 6.065333 43 H 2.136356 8.015615 4.126201 6.557514 4.577488 44 H 2.809095 5.155180 2.682106 3.643060 2.561367 45 H 4.107628 4.597731 3.789304 2.556659 3.021118 46 H 4.247832 7.419811 6.259200 2.651605 3.062893 47 H 4.427760 8.597277 6.840035 3.881778 2.513497 48 H 3.064318 7.889441 5.744995 3.746691 2.475770 36 37 38 39 40 36 H 0.000000 37 H 2.312864 0.000000 38 H 4.712843 2.457188 0.000000 39 H 6.302140 4.959649 4.305822 0.000000 40 H 4.763131 4.300683 4.958827 2.472909 0.000000 41 H 8.210928 8.808443 10.092389 7.334073 5.433694 42 H 11.095615 12.250397 13.925613 11.576171 9.491738 43 H 9.731316 11.175118 13.144404 11.548651 9.238896 44 H 6.034511 7.109557 9.064488 8.308924 6.115125 45 H 4.830501 5.527238 7.346046 6.681092 4.607100 46 H 5.808962 6.878072 8.454565 6.377226 4.041246 47 H 5.372684 6.965342 8.864405 7.543121 5.155856 48 H 6.703278 8.112588 9.924789 8.087699 5.702730 41 42 43 44 45 41 H 0.000000 42 H 4.291289 0.000000 43 H 4.953930 2.522943 0.000000 44 H 4.477062 5.989581 4.533645 0.000000 45 H 4.567111 7.200578 6.087146 1.772236 0.000000 46 H 3.494829 6.393027 6.056471 4.767277 4.408128 47 H 4.896581 6.872468 5.984036 4.909723 4.823196 48 H 3.556773 5.130745 4.542090 4.415796 4.737551 46 47 48 46 H 0.000000 47 H 1.775401 0.000000 48 H 1.774650 1.771091 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2295882 0.0722157 0.0655256 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2350808718 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-53453.chk" B after Tr= -0.000025 -0.000005 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= 40649283. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 630. Iteration 1 A*A^-1 deviation from orthogonality is 2.34D-15 for 2940 2803. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 630. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2412 71. Error on total polarization charges = 0.00935 SCF Done: E(RAPF) = -1794.20712089 A.U. after 4 cycles NFock= 4 Conv=0.42D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000097 0.000000256 0.000000019 2 9 0.000000251 0.000000810 0.000000452 3 9 -0.000000021 0.000000706 0.000000076 4 8 -0.000000036 0.000000100 -0.000000203 5 7 0.000000425 0.000000119 0.000000406 6 7 0.000000423 -0.000000396 0.000000439 7 7 0.000000373 -0.000000083 0.000000531 8 7 -0.000000238 0.000000038 -0.000000176 9 7 -0.000000469 -0.000001637 -0.000000890 10 6 0.000000444 -0.000000586 0.000000602 11 6 0.000000446 0.000000010 0.000000672 12 6 0.000000352 0.000000031 0.000000316 13 6 0.000000115 0.000000429 0.000000140 14 6 -0.000000030 0.000000345 0.000000035 15 6 -0.000000267 0.000000590 -0.000000184 16 6 -0.000000020 0.000000098 -0.000000098 17 6 -0.000000053 -0.000000043 -0.000000243 18 6 -0.000000128 -0.000000385 -0.000000119 19 6 -0.000000304 -0.000001473 -0.000000680 20 6 -0.000000217 -0.000000509 -0.000000383 21 6 -0.000000180 -0.000000754 -0.000000469 22 6 -0.000000202 -0.000001032 -0.000000528 23 6 -0.000000414 -0.000001079 -0.000000620 24 6 -0.000000437 -0.000000886 -0.000000707 25 6 -0.000000274 -0.000000648 -0.000000441 26 6 0.000000159 0.000000497 0.000000210 27 6 0.000000035 0.000000493 0.000000110 28 6 -0.000000006 0.000000716 0.000000228 29 6 0.000000183 0.000000982 0.000000326 30 6 0.000000202 0.000000995 0.000000460 31 6 0.000000127 0.000000799 0.000000344 32 1 0.000000546 -0.000000614 0.000000523 33 1 0.000000577 0.000000274 0.000000776 34 1 -0.000000132 -0.000000095 0.000000040 35 1 0.000000042 0.000000630 0.000000146 36 1 -0.000000099 -0.000000207 -0.000000142 37 1 -0.000000123 -0.000000685 -0.000000266 38 1 -0.000000214 -0.000001204 -0.000000496 39 1 -0.000000425 -0.000000985 -0.000000698 40 1 -0.000000327 -0.000000484 -0.000000482 41 1 -0.000000076 0.000000333 -0.000000012 42 1 0.000000159 0.000001133 0.000000412 43 1 0.000000276 0.000001186 0.000000578 44 1 0.000000346 0.000000280 0.000000467 45 1 0.000000223 0.000000006 0.000000326 46 1 -0.000000336 0.000000460 -0.000000346 47 1 -0.000000339 0.000000677 -0.000000302 48 1 -0.000000236 0.000000791 -0.000000150 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001637 RMS 0.000000499 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000176 RMS 0.000000039 Search for a local minimum. Step number 39 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 39 DE= 1.14D-11 DEPred=-1.27D-11 R=-8.97D-01 Trust test=-8.97D-01 RLast= 8.67D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 0 0 -1 -1 0 0 0 -1 0 0 -1 0 0 0 ITU= 0 0 0 0 0 0 1 0 0 1 1 -1 1 -1 1 -1 -1 1 0 Eigenvalues --- 0.00214 0.00265 0.00299 0.00398 0.00500 Eigenvalues --- 0.00807 0.00944 0.01268 0.01408 0.01627 Eigenvalues --- 0.01793 0.01905 0.02048 0.02067 0.02071 Eigenvalues --- 0.02129 0.02141 0.02165 0.02176 0.02184 Eigenvalues --- 0.02190 0.02202 0.02212 0.02223 0.02230 Eigenvalues --- 0.02237 0.02255 0.02265 0.02299 0.02407 Eigenvalues --- 0.02450 0.02490 0.03107 0.04561 0.04659 Eigenvalues --- 0.04867 0.05087 0.05465 0.05550 0.05582 Eigenvalues --- 0.05783 0.06010 0.06061 0.06686 0.07094 Eigenvalues --- 0.07376 0.08470 0.08591 0.09797 0.12566 Eigenvalues --- 0.14981 0.15467 0.15822 0.15899 0.15942 Eigenvalues --- 0.15996 0.16000 0.16002 0.16006 0.16017 Eigenvalues --- 0.16022 0.16083 0.16147 0.16880 0.18564 Eigenvalues --- 0.18998 0.19262 0.20584 0.22034 0.22056 Eigenvalues --- 0.22450 0.22891 0.22941 0.23333 0.23784 Eigenvalues --- 0.24056 0.24661 0.24677 0.24813 0.24970 Eigenvalues --- 0.25058 0.25141 0.25804 0.25935 0.26833 Eigenvalues --- 0.27295 0.28123 0.29270 0.29434 0.30881 Eigenvalues --- 0.32095 0.33581 0.34449 0.34481 0.34538 Eigenvalues --- 0.34638 0.34679 0.34810 0.34864 0.35338 Eigenvalues --- 0.35414 0.35451 0.35464 0.35495 0.35515 Eigenvalues --- 0.35686 0.35906 0.35969 0.36457 0.36938 Eigenvalues --- 0.39409 0.40507 0.40960 0.41866 0.42309 Eigenvalues --- 0.42867 0.43963 0.45371 0.45594 0.46585 Eigenvalues --- 0.46733 0.46818 0.47010 0.47520 0.47531 Eigenvalues --- 0.47989 0.48487 0.49487 0.51274 0.51637 Eigenvalues --- 0.52266 0.53623 0.54262 0.56111 0.59190 Eigenvalues --- 0.62928 0.67638 1.26027 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 39 38 37 36 35 34 33 32 31 30 RFO step: Lambda=-2.50287482D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.13847453D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002267 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28399 0.00000 0.00000 0.00000 0.00000 3.28399 R2 3.24078 0.00000 0.00000 0.00000 0.00000 3.24078 R3 2.56039 -0.00000 0.00000 0.00000 0.00000 2.56040 R4 2.54003 0.00000 0.00000 0.00000 0.00000 2.54003 R5 2.65202 -0.00000 0.00000 -0.00000 -0.00000 2.65202 R6 1.84701 0.00000 0.00000 0.00000 0.00000 1.84701 R7 2.55187 0.00000 0.00000 0.00000 0.00000 2.55187 R8 2.54376 -0.00000 0.00000 -0.00000 -0.00000 2.54375 R9 2.73198 -0.00000 0.00000 -0.00000 -0.00000 2.73198 R10 2.49770 -0.00000 0.00000 -0.00000 -0.00000 2.49770 R11 2.56659 0.00000 0.00000 0.00000 0.00000 2.56659 R12 2.49785 -0.00000 0.00000 -0.00000 -0.00000 2.49785 R13 2.46561 -0.00000 0.00000 -0.00000 -0.00000 2.46561 R14 2.60519 -0.00000 0.00000 -0.00000 -0.00000 2.60519 R15 2.19787 -0.00000 0.00000 -0.00000 -0.00000 2.19787 R16 2.04441 0.00000 0.00000 0.00000 0.00000 2.04441 R17 2.04293 -0.00000 0.00000 -0.00000 -0.00000 2.04293 R18 2.93706 -0.00000 0.00000 -0.00000 -0.00000 2.93706 R19 2.06209 0.00000 0.00000 0.00000 0.00000 2.06209 R20 2.06233 0.00000 0.00000 0.00000 0.00000 2.06233 R21 2.95973 0.00000 0.00000 0.00000 0.00000 2.95973 R22 2.88182 0.00000 0.00000 -0.00000 -0.00000 2.88182 R23 2.89967 0.00000 0.00000 -0.00000 -0.00000 2.89967 R24 2.84265 0.00000 0.00000 -0.00000 -0.00000 2.84265 R25 2.06638 0.00000 0.00000 -0.00000 -0.00000 2.06638 R26 2.06435 -0.00000 0.00000 -0.00000 -0.00000 2.06435 R27 2.06555 0.00000 0.00000 0.00000 0.00000 2.06555 R28 2.06492 -0.00000 0.00000 -0.00000 -0.00000 2.06492 R29 2.59246 -0.00000 0.00000 -0.00000 -0.00000 2.59246 R30 2.04197 0.00000 0.00000 0.00000 0.00000 2.04197 R31 2.77702 -0.00000 0.00000 -0.00000 -0.00000 2.77702 R32 2.70086 0.00000 0.00000 0.00000 0.00000 2.70086 R33 2.65142 -0.00000 0.00000 -0.00000 -0.00000 2.65142 R34 2.65026 -0.00000 0.00000 -0.00000 -0.00000 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0.01275 D103 0.00008 0.00000 0.00000 -0.00000 -0.00000 0.00008 D104 3.14111 -0.00000 0.00000 -0.00000 -0.00000 3.14111 D105 -0.01083 -0.00000 0.00000 0.00000 0.00000 -0.01083 D106 3.12856 -0.00000 0.00000 0.00000 0.00000 3.12856 D107 -3.13886 -0.00000 0.00000 0.00000 0.00000 -3.13885 D108 0.00054 -0.00000 0.00000 0.00000 0.00000 0.00054 D109 3.14109 -0.00000 0.00000 -0.00000 -0.00000 3.14109 D110 -0.00063 -0.00000 0.00000 0.00000 0.00000 -0.00063 D111 0.00006 0.00000 0.00000 -0.00000 -0.00000 0.00006 D112 3.14153 0.00000 0.00000 0.00000 0.00000 3.14153 D113 -3.14116 0.00000 0.00000 0.00000 0.00000 -3.14116 D114 0.00016 0.00000 0.00000 0.00000 0.00000 0.00016 D115 0.00055 -0.00000 0.00000 0.00000 0.00000 0.00055 D116 -3.14131 -0.00000 0.00000 0.00000 0.00000 -3.14131 D117 0.00006 0.00000 0.00000 0.00000 0.00000 0.00006 D118 -3.14080 0.00000 0.00000 -0.00000 -0.00000 -3.14080 D119 -3.14126 0.00000 0.00000 0.00000 0.00000 -3.14126 D120 0.00106 0.00000 0.00000 -0.00000 -0.00000 0.00106 D121 3.13882 -0.00000 0.00000 -0.00000 -0.00000 3.13882 D122 -0.00061 -0.00000 0.00000 -0.00000 -0.00000 -0.00061 D123 -0.00349 0.00000 0.00000 -0.00000 -0.00000 -0.00349 D124 3.14026 0.00000 0.00000 -0.00000 -0.00000 3.14026 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000133 0.000006 NO RMS Displacement 0.000023 0.000004 NO Predicted change in Energy=-1.012378D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965002 7.977808 6.696178 2 9 0 -2.000554 10.814031 2.790447 3 9 0 2.384596 9.355882 -0.047431 4 8 0 1.084289 8.430108 4.473324 5 7 0 1.112230 11.209734 5.093614 6 7 0 2.117112 10.937279 5.953579 7 7 0 2.694584 12.634688 4.573023 8 7 0 -0.488042 7.380426 6.491697 9 7 0 3.764717 4.202457 11.976113 10 6 0 3.038849 11.816509 5.600994 11 6 0 1.474404 12.219258 4.280183 12 6 0 -0.110569 10.438698 5.111384 13 6 0 -0.053996 9.196424 4.179093 14 6 0 -1.351648 8.342113 4.377330 15 6 0 -1.365900 7.116374 3.454367 16 6 0 -1.473549 7.894168 5.808170 17 6 0 -2.183207 7.277923 8.052647 18 6 0 -0.863213 7.031635 7.771602 19 6 0 2.980863 4.684896 11.265099 20 6 0 0.124512 6.436283 8.682369 21 6 0 -0.109832 6.366585 10.063976 22 6 0 0.820469 5.791122 10.913783 23 6 0 2.016709 5.277015 10.391876 24 6 0 2.266415 5.348562 9.014408 25 6 0 1.326434 5.923410 8.173219 26 6 0 0.067776 9.647529 2.727445 27 6 0 1.184460 9.289986 1.969985 28 6 0 1.297016 9.716452 0.655300 29 6 0 0.330568 10.498862 0.042115 30 6 0 -0.788110 10.862855 0.785098 31 6 0 -0.898398 10.436318 2.098822 32 1 0 3.991812 11.872401 6.110062 33 1 0 0.826358 12.616687 3.511550 34 1 0 0.907649 7.989444 5.327672 35 1 0 -2.211409 8.975224 4.141364 36 1 0 -2.733400 7.070028 8.959114 37 1 0 -1.019814 6.780998 10.485382 38 1 0 0.631585 5.744553 11.980856 39 1 0 3.191744 4.951476 8.610883 40 1 0 1.515243 5.972314 7.106716 41 1 0 1.959311 8.679505 2.416377 42 1 0 0.452555 10.813423 -0.988215 43 1 0 -1.576568 11.472909 0.358253 44 1 0 -0.940314 11.089419 4.830622 45 1 0 -0.256495 10.114571 6.143208 46 1 0 -0.483918 6.497372 3.634078 47 1 0 -2.259245 6.513436 3.636406 48 1 0 -1.368436 7.423864 2.405819 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.922301 0.000000 3 F 8.717427 5.423033 0.000000 4 O 4.641380 4.246342 4.794275 0.000000 5 N 5.444022 3.892375 5.611241 2.848133 0.000000 6 N 5.927715 5.193821 6.211641 3.089302 1.350393 7 N 7.630545 5.341974 5.674086 4.503497 2.192111 8 N 2.556170 5.270350 7.410444 2.765482 4.379396 9 N 9.349872 12.701485 13.154016 9.019400 10.173811 10 C 7.209805 5.856597 6.195759 4.069356 2.082660 11 C 6.598124 4.033524 5.268360 3.814073 1.346097 12 C 4.088439 3.016566 5.831955 2.422651 1.445700 13 C 4.036669 2.886880 4.882178 1.403391 2.499969 14 C 2.848277 3.008264 5.879265 2.439416 3.847988 15 C 3.715983 3.810019 5.598589 2.961012 5.058048 16 C 1.737811 4.232019 7.163096 2.934549 4.264952 17 C 1.714949 6.342568 9.528589 4.981528 5.922408 18 C 2.543481 6.357041 8.779958 4.077638 5.341395 19 C 8.189726 11.584495 12.253447 7.984473 9.173469 20 C 3.983259 7.641684 9.478473 4.755268 6.053147 21 C 4.700011 8.732630 10.835064 6.077783 7.046562 22 C 6.074502 9.958733 11.631948 6.965153 7.957439 23 C 6.765346 10.226371 11.213903 6.770573 8.005424 24 C 6.297210 9.317514 9.909062 5.613804 7.145496 25 C 4.981830 7.997579 8.971101 4.475645 6.121689 26 C 5.266550 2.375434 3.626658 2.358708 3.021609 27 C 6.424697 3.624940 2.348326 2.648797 3.667112 28 C 7.594727 4.078909 1.344125 4.034506 4.686434 29 C 7.841750 3.617567 2.352329 4.948076 5.160812 30 C 6.928435 2.343892 3.609727 4.798661 4.721750 31 C 5.608101 1.354903 4.068389 3.687029 3.689116 32 H 7.994289 6.931699 6.843298 4.793953 3.124786 33 H 6.784944 3.429430 5.072208 4.303369 2.136391 34 H 4.107355 4.782619 5.739360 0.977393 3.235259 35 H 2.844260 2.291429 6.230101 3.356930 4.116599 36 H 2.449201 7.253073 10.608339 6.045402 6.846029 37 H 4.424271 8.742953 11.364866 6.579640 7.295922 38 H 6.771314 10.820877 12.680474 7.986250 8.805301 39 H 7.122520 9.757407 9.747650 5.801865 7.474045 40 H 4.925763 7.377888 7.961540 3.627840 5.625439 41 H 6.561854 4.514052 2.590116 2.249198 3.779842 42 H 8.875263 4.505112 2.596590 5.992302 6.130324 43 H 7.369719 2.555279 4.509679 5.768241 5.451838 44 H 4.154730 2.315656 6.152688 3.361341 2.072818 45 H 3.493929 3.843435 6.773107 2.724634 2.043144 46 H 4.209979 4.652466 5.472929 2.626608 5.185006 47 H 3.464777 4.390635 6.573843 3.943764 5.962005 48 H 4.611188 3.469977 4.882251 3.361988 5.264101 6 7 8 9 10 6 N 0.000000 7 N 2.262876 0.000000 8 N 4.441577 6.435658 0.000000 9 N 9.183863 11.271799 7.633103 0.000000 10 C 1.321727 1.358182 5.736824 9.957049 0.000000 11 C 2.203814 1.321808 5.670651 11.346452 2.086681 12 C 2.433195 3.602927 3.376504 10.051520 3.472307 13 C 3.300468 4.419449 2.972270 10.015778 4.295619 14 C 4.609962 5.902244 2.478146 10.052635 5.731078 15 C 5.742538 6.941952 3.172654 10.365052 6.789778 16 C 4.708982 6.432064 1.304747 8.894475 5.982426 17 C 6.024095 8.037136 2.306655 7.760792 7.340248 18 C 5.238472 7.367701 1.378609 6.862937 6.544665 19 C 8.249278 10.395433 6.487260 1.163064 9.107434 20 C 5.628118 7.868432 2.462858 5.393498 6.850918 21 C 6.538034 8.792293 3.732572 4.832375 7.715833 22 C 7.264147 9.515878 4.877799 3.510128 8.333800 23 C 7.193549 9.404994 5.090138 2.592299 8.170820 24 C 6.373752 8.543820 4.252009 3.511433 7.354073 25 C 5.539932 7.737861 2.871017 4.834140 6.654121 26 C 4.033754 4.385133 4.429254 11.351390 4.667872 27 C 4.410492 4.499257 5.185515 11.517955 4.796489 28 C 5.498613 5.081127 6.535058 12.831778 5.648373 29 C 6.191071 5.538904 7.210540 13.923305 6.322351 30 C 5.929507 5.442143 6.691983 13.795940 6.224783 31 C 4.919697 4.885081 5.366957 12.576428 5.447206 32 H 2.100819 2.150900 6.355516 9.658684 1.081856 33 H 3.232641 2.148794 6.166633 12.291544 3.146614 34 H 3.247197 5.033976 1.916719 8.167367 4.388980 35 H 5.086244 6.135696 3.322264 10.948821 6.145619 36 H 6.893209 8.925594 3.350540 7.716915 8.192979 37 H 6.903058 9.111444 4.073280 5.635858 8.104713 38 H 8.093161 10.325014 5.836138 3.492077 9.130510 39 H 6.636711 8.693861 4.891990 3.494868 7.497432 40 H 5.132528 7.224795 2.524713 5.648324 6.224402 41 H 4.199315 4.564562 4.928020 10.709436 4.598694 42 H 7.139650 6.266663 8.283675 14.924781 7.149320 43 H 6.725909 6.112017 7.453351 14.709299 6.993316 44 H 3.260680 3.958117 4.089053 10.982969 4.117751 45 H 2.519289 4.186327 2.765974 9.227460 3.748317 46 H 5.644308 6.975036 2.990951 9.638832 6.676216 47 H 6.640193 7.930157 3.470089 10.544167 7.749322 48 H 6.089313 6.953962 4.179879 11.327721 6.994901 11 12 13 14 15 11 C 0.000000 12 C 2.524565 0.000000 13 C 3.388768 1.554223 0.000000 14 C 4.798777 2.544559 1.566221 0.000000 15 C 5.898196 3.919106 2.563772 1.534438 0.000000 16 C 5.452666 2.969488 2.522874 1.504266 2.481318 17 C 7.212932 4.789296 4.818569 3.915603 4.673143 18 C 6.675768 4.387631 4.271682 3.671104 4.347228 19 C 10.383885 8.973928 8.931726 8.921169 9.263582 20 C 7.392175 5.369034 5.284860 4.934025 5.478673 21 C 8.379489 6.411729 6.530158 6.146769 6.769551 22 C 9.260302 7.492304 7.597159 7.345125 7.885390 23 C 9.265075 7.684522 7.632055 7.544231 7.934375 24 C 8.381326 6.840550 6.600805 6.599563 6.872622 25 C 7.403737 5.641599 5.345209 5.237464 5.562319 26 C 3.317135 2.518118 1.524993 2.537912 2.998431 27 C 3.741887 3.586785 2.534301 3.622929 3.665012 28 C 4.408547 4.728596 3.809564 4.770507 4.656855 29 C 4.714801 5.088783 4.354173 5.125964 5.095360 30 C 4.378861 4.399514 3.851638 4.424460 4.636265 31 C 3.683395 3.113874 2.564737 3.127735 3.616364 32 H 3.131471 4.458968 5.220925 6.634596 7.640522 33 H 1.081069 2.860234 3.594278 4.874964 5.921377 34 H 4.394288 2.661276 1.923745 2.476277 3.072547 35 H 4.912051 2.737923 2.169051 1.093480 2.154570 36 H 8.130963 5.747365 5.877871 4.951786 5.672252 37 H 8.619761 6.563943 6.821757 6.313121 7.047511 38 H 10.096163 8.353169 8.558793 8.276119 8.864133 39 H 8.632779 7.298038 6.942275 7.075437 7.214468 40 H 6.856767 5.154919 4.629079 4.613519 4.790564 41 H 4.029735 3.826516 2.725396 3.862852 3.818092 42 H 5.547663 6.136989 5.438046 6.176697 6.059000 43 H 5.024640 5.080453 4.701003 5.099554 5.348804 44 H 2.722201 1.091211 2.189401 2.814668 4.226143 45 H 3.300996 1.091336 2.177555 2.731171 4.177299 46 H 6.082142 4.225620 2.786890 2.169896 1.092406 47 H 6.849159 4.711692 3.515118 2.171809 1.093040 48 H 5.881393 4.241643 2.830941 2.174930 1.092708 16 17 18 19 20 16 C 0.000000 17 C 2.433321 0.000000 18 C 2.229695 1.371871 0.000000 19 C 7.740754 6.611449 5.699879 0.000000 20 C 3.597256 2.535838 1.469538 4.230436 0.000000 21 C 4.722830 3.029005 2.502969 3.717952 1.403073 22 C 5.979348 4.406671 3.774514 2.452439 2.424829 23 C 6.327855 5.207199 4.270653 1.429236 2.801201 24 C 5.545034 4.944346 3.764555 2.452854 2.425106 25 C 4.161400 3.763885 2.486768 3.718974 1.402459 26 C 3.865336 6.248178 5.757878 10.295889 6.765829 27 C 4.872882 7.237980 6.553767 10.527728 7.370428 28 C 6.127709 8.531068 7.906743 11.862535 8.750321 29 C 6.579260 8.992338 8.555217 12.914396 9.549922 30 C 5.874877 8.222852 7.968383 12.735884 9.099138 31 C 4.533496 6.861066 6.616157 11.495571 7.771082 32 H 6.766657 7.938119 7.054431 8.902621 7.150116 33 H 5.732907 7.627676 7.224645 11.299235 8.088718 34 H 2.431061 4.181524 3.166408 7.104315 3.778837 35 H 2.119283 4.263773 4.332874 9.803785 5.702936 36 H 3.492117 1.080562 2.215685 6.607512 2.940388 37 H 4.829217 2.742010 2.729825 4.583341 2.163138 38 H 6.866913 5.070020 4.648529 2.674750 3.408171 39 H 6.187050 5.883374 4.634018 2.675892 3.408471 40 H 3.783202 4.034593 2.687245 4.593216 2.152228 41 H 4.889329 7.133893 6.273799 9.762190 6.903709 42 H 7.643479 10.059035 9.631591 13.931794 10.620130 43 H 6.520705 8.784624 8.671305 13.631089 9.876851 44 H 3.383721 5.143319 5.012077 9.889188 6.133636 45 H 2.554146 3.924888 3.538964 8.136069 4.485790 46 H 2.767143 4.797979 4.189082 8.574512 5.085190 47 H 2.690779 4.482567 4.395143 9.433940 5.581217 48 H 3.436310 5.707173 5.403770 10.242324 6.526814 21 22 23 24 25 21 C 0.000000 22 C 1.385203 0.000000 23 C 2.411816 1.402741 0.000000 24 C 2.790074 2.427806 1.401745 0.000000 25 C 2.415414 2.790016 2.411793 1.386223 0.000000 26 C 8.038708 9.080448 9.035665 7.927234 6.716378 27 C 8.702537 9.610726 9.366153 8.144283 7.059327 28 C 10.085833 10.994170 10.725086 9.481186 8.420638 29 C 10.849303 11.857318 11.714449 10.524977 9.383036 30 C 10.333155 11.441165 11.461187 10.366248 9.135302 31 C 8.979323 10.111176 10.192694 9.150226 7.887618 32 H 7.922811 8.373476 8.107656 7.346612 6.837496 33 H 9.103544 10.068834 10.130479 9.229348 8.171976 34 H 5.108964 6.003736 5.850936 4.734187 3.541330 35 H 6.804334 8.074432 8.403727 7.546532 6.171366 36 H 2.932348 4.252801 5.275532 5.288162 4.291226 37 H 1.085076 2.133079 3.389864 3.874911 3.403885 38 H 2.147336 1.084662 2.159171 3.410175 3.874649 39 H 3.874843 3.410468 2.158383 1.084778 2.148391 40 H 3.397309 3.874184 3.395171 2.143039 1.084191 41 H 8.253286 9.046857 8.671149 7.397534 6.413878 42 H 11.926507 12.923483 12.751661 11.541545 10.421505 43 H 11.064670 12.224880 12.327787 11.278527 10.014892 44 H 7.098088 8.256946 8.570622 7.793883 6.557343 45 H 5.425987 6.527667 6.827927 6.109313 4.918581 46 H 6.442099 7.429288 7.308231 6.150776 4.920428 47 H 6.779026 7.935148 8.090049 7.124706 5.812736 48 H 7.832580 8.935469 8.935619 7.822563 6.540382 26 27 28 29 30 26 C 0.000000 27 C 1.395911 0.000000 28 C 2.410304 1.386701 0.000000 29 C 2.829280 2.430473 1.386428 0.000000 30 C 2.445868 2.787276 2.383030 1.391386 0.000000 31 C 1.396727 2.380961 2.724299 2.396730 1.385629 32 H 5.638280 5.629417 6.454802 7.218816 7.226484 33 H 3.163252 3.683965 4.097688 4.094871 3.621598 34 H 3.196218 3.611384 4.996521 5.879398 5.636228 35 H 2.765112 4.043005 5.001111 5.058356 4.105296 36 H 7.302314 8.314190 9.602142 10.032830 9.218689 37 H 8.341788 9.146902 10.517371 11.167268 10.526668 38 H 10.058664 10.634533 12.020275 12.854089 12.391834 39 H 8.150272 8.182505 9.465004 10.601114 10.584259 40 H 5.897489 6.123917 7.462369 8.473587 8.317792 41 H 2.147496 1.082750 2.148322 3.405875 3.869937 42 H 3.913246 3.406977 2.148860 1.084163 2.164793 43 H 3.413056 3.871190 3.380956 2.164689 1.084449 44 H 2.742014 3.991975 4.931936 4.989358 4.054721 45 H 3.462761 4.491334 5.717432 6.141308 5.436165 46 H 3.324130 3.653954 4.733637 5.438520 5.221748 47 H 4.007964 4.727080 5.638554 5.959000 5.404779 48 H 2.666615 3.192121 3.927456 4.234303 3.845799 31 32 33 34 35 31 C 0.000000 32 H 6.485872 0.000000 33 H 3.118428 4.162490 0.000000 34 H 4.435591 5.020115 4.971548 0.000000 35 H 2.833862 7.123859 4.783822 3.479599 0.000000 36 H 7.858928 8.741188 8.550629 5.223976 5.207010 37 H 9.149344 8.377483 9.278898 5.637147 6.817704 38 H 11.045728 9.127315 10.908405 7.027133 8.943013 39 H 9.445618 7.402258 9.505457 5.022531 8.084628 40 H 7.129656 6.475935 7.586005 2.757350 5.630161 41 H 3.369531 5.288568 4.240801 3.171407 4.523045 42 H 3.390734 8.002081 4.862034 6.933426 6.065332 43 H 2.136356 8.015595 4.126204 6.557514 4.577486 44 H 2.809097 5.155182 2.682094 3.643057 2.561363 45 H 4.107630 4.597736 3.789298 2.556656 3.021123 46 H 4.247834 7.419810 6.259221 2.651603 3.062893 47 H 4.427761 8.597278 6.840044 3.881777 2.513497 48 H 3.064320 7.889434 5.745013 3.746688 2.475770 36 37 38 39 40 36 H 0.000000 37 H 2.312879 0.000000 38 H 4.712848 2.457190 0.000000 39 H 6.302131 4.959649 4.305822 0.000000 40 H 4.763121 4.300682 4.958828 2.472910 0.000000 41 H 8.210929 8.808425 10.092377 7.334098 5.433724 42 H 11.095614 12.250377 13.925598 11.576193 9.491761 43 H 9.731311 11.175094 13.144387 11.548671 9.238917 44 H 6.034493 7.109509 9.064453 8.308948 6.115155 45 H 4.830489 5.527191 7.346011 6.681116 4.607135 46 H 5.808968 6.878080 8.454572 6.377215 4.041230 47 H 5.372693 6.965360 8.864419 7.543104 5.155833 48 H 6.703283 8.112592 9.924793 8.087693 5.702722 41 42 43 44 45 41 H 0.000000 42 H 4.291289 0.000000 43 H 4.953930 2.522943 0.000000 44 H 4.477063 5.989584 4.533648 0.000000 45 H 4.567109 7.200579 6.087149 1.772236 0.000000 46 H 3.494834 6.393032 6.056474 4.767274 4.408127 47 H 4.896585 6.872471 5.984037 4.909719 4.823197 48 H 3.556775 5.130748 4.542093 4.415795 4.737552 46 47 48 46 H 0.000000 47 H 1.775401 0.000000 48 H 1.774650 1.771091 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2295883 0.0722156 0.0655257 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2349097664 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-53453.chk" B after Tr= 0.000022 0.000005 -0.000008 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40649283. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1903. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2640 496. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 756. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2797 367. Error on total polarization charges = 0.00935 SCF Done: E(RAPF) = -1794.20712089 A.U. after 4 cycles NFock= 4 Conv=0.38D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000034 0.000000208 0.000000065 2 9 0.000000270 0.000000809 0.000000461 3 9 -0.000000019 0.000000690 0.000000093 4 8 -0.000000006 0.000000036 -0.000000039 5 7 0.000000288 -0.000000211 0.000000604 6 7 0.000000290 -0.000000242 0.000000337 7 7 0.000000784 -0.000000198 0.000000775 8 7 -0.000000051 -0.000000122 -0.000000270 9 7 -0.000000457 -0.000001654 -0.000000875 10 6 0.000000452 -0.000000335 0.000000429 11 6 0.000000473 0.000000006 0.000000625 12 6 0.000000317 0.000000216 0.000000333 13 6 0.000000051 0.000000261 0.000000136 14 6 -0.000000069 0.000000360 -0.000000009 15 6 -0.000000274 0.000000653 -0.000000195 16 6 -0.000000175 0.000000253 -0.000000030 17 6 -0.000000187 -0.000000098 -0.000000161 18 6 -0.000000172 -0.000000175 -0.000000210 19 6 -0.000000411 -0.000001377 -0.000000778 20 6 -0.000000203 -0.000000554 -0.000000417 21 6 -0.000000204 -0.000000766 -0.000000318 22 6 -0.000000277 -0.000001051 -0.000000495 23 6 -0.000000269 -0.000001168 -0.000000597 24 6 -0.000000332 -0.000000907 -0.000000583 25 6 -0.000000311 -0.000000595 -0.000000533 26 6 0.000000085 0.000000539 0.000000174 27 6 0.000000010 0.000000491 0.000000139 28 6 0.000000027 0.000000749 0.000000141 29 6 0.000000155 0.000000956 0.000000366 30 6 0.000000195 0.000000989 0.000000503 31 6 0.000000162 0.000000782 0.000000332 32 1 0.000000444 -0.000000641 0.000000482 33 1 0.000000492 0.000000318 0.000000665 34 1 -0.000000059 -0.000000073 -0.000000092 35 1 0.000000041 0.000000603 0.000000152 36 1 -0.000000139 -0.000000194 -0.000000204 37 1 -0.000000109 -0.000000734 -0.000000272 38 1 -0.000000238 -0.000001215 -0.000000506 39 1 -0.000000413 -0.000000960 -0.000000728 40 1 -0.000000298 -0.000000459 -0.000000487 41 1 -0.000000061 0.000000308 0.000000001 42 1 0.000000157 0.000001139 0.000000405 43 1 0.000000288 0.000001187 0.000000569 44 1 0.000000347 0.000000299 0.000000529 45 1 0.000000240 -0.000000046 0.000000284 46 1 -0.000000318 0.000000442 -0.000000335 47 1 -0.000000316 0.000000700 -0.000000297 48 1 -0.000000235 0.000000782 -0.000000167 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001654 RMS 0.000000497 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000153 RMS 0.000000034 Search for a local minimum. Step number 40 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 40 DE= -2.77D-11 DEPred=-1.01D-11 R= 2.74D+00 Trust test= 2.74D+00 RLast= 7.81D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 0 0 -1 0 0 -1 0 0 ITU= 0 0 0 0 0 0 0 1 0 0 1 1 -1 1 -1 1 -1 -1 1 0 Eigenvalues --- 0.00213 0.00255 0.00306 0.00393 0.00534 Eigenvalues --- 0.00801 0.00939 0.01249 0.01416 0.01626 Eigenvalues --- 0.01794 0.01904 0.02047 0.02067 0.02072 Eigenvalues --- 0.02129 0.02140 0.02164 0.02176 0.02184 Eigenvalues --- 0.02190 0.02202 0.02212 0.02223 0.02230 Eigenvalues --- 0.02237 0.02255 0.02266 0.02298 0.02406 Eigenvalues --- 0.02450 0.02490 0.03107 0.04549 0.04663 Eigenvalues --- 0.04860 0.05085 0.05469 0.05547 0.05580 Eigenvalues --- 0.05810 0.05998 0.06068 0.06689 0.07108 Eigenvalues --- 0.07368 0.08471 0.08576 0.09795 0.12569 Eigenvalues --- 0.15022 0.15483 0.15792 0.15882 0.15942 Eigenvalues --- 0.15996 0.16000 0.16002 0.16006 0.16016 Eigenvalues --- 0.16022 0.16084 0.16153 0.16891 0.18507 Eigenvalues --- 0.18933 0.19258 0.20588 0.22011 0.22055 Eigenvalues --- 0.22325 0.22878 0.22957 0.23348 0.23797 Eigenvalues --- 0.24056 0.24637 0.24682 0.24813 0.24971 Eigenvalues --- 0.25066 0.25138 0.25804 0.25925 0.26802 Eigenvalues --- 0.27300 0.28147 0.29298 0.29450 0.30910 Eigenvalues --- 0.32081 0.33598 0.34447 0.34483 0.34537 Eigenvalues --- 0.34618 0.34681 0.34811 0.34886 0.35339 Eigenvalues --- 0.35414 0.35451 0.35462 0.35495 0.35519 Eigenvalues --- 0.35687 0.35922 0.35970 0.36452 0.36896 Eigenvalues --- 0.39410 0.40499 0.40944 0.41859 0.42308 Eigenvalues --- 0.42855 0.43895 0.45366 0.45568 0.46593 Eigenvalues --- 0.46715 0.46808 0.46945 0.47525 0.47551 Eigenvalues --- 0.47990 0.48559 0.49545 0.51080 0.51602 Eigenvalues --- 0.52223 0.53603 0.54219 0.56116 0.59187 Eigenvalues --- 0.63047 0.67610 1.26038 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 40 39 38 37 36 35 34 33 32 31 RFO step: Lambda=-1.96318224D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.13071030D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002058 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28399 -0.00000 0.00000 -0.00000 -0.00000 3.28399 R2 3.24078 -0.00000 0.00000 -0.00000 -0.00000 3.24078 R3 2.56040 -0.00000 0.00000 -0.00000 -0.00000 2.56039 R4 2.54003 0.00000 0.00000 -0.00000 -0.00000 2.54003 R5 2.65202 0.00000 0.00000 0.00000 0.00000 2.65202 R6 1.84701 0.00000 0.00000 -0.00000 -0.00000 1.84701 R7 2.55187 -0.00000 0.00000 -0.00000 -0.00000 2.55187 R8 2.54375 0.00000 0.00000 0.00000 0.00000 2.54375 R9 2.73198 -0.00000 0.00000 -0.00000 -0.00000 2.73198 R10 2.49770 0.00000 0.00000 0.00000 0.00000 2.49770 R11 2.56659 -0.00000 0.00000 -0.00000 -0.00000 2.56659 R12 2.49785 0.00000 0.00000 0.00000 0.00000 2.49786 R13 2.46561 0.00000 0.00000 0.00000 0.00000 2.46561 R14 2.60519 0.00000 0.00000 0.00000 0.00000 2.60519 R15 2.19787 -0.00000 0.00000 0.00000 0.00000 2.19787 R16 2.04441 -0.00000 0.00000 -0.00000 -0.00000 2.04441 R17 2.04293 0.00000 0.00000 0.00000 0.00000 2.04293 R18 2.93706 0.00000 0.00000 0.00000 0.00000 2.93706 R19 2.06209 -0.00000 0.00000 -0.00000 -0.00000 2.06209 R20 2.06233 -0.00000 0.00000 -0.00000 -0.00000 2.06233 R21 2.95973 0.00000 0.00000 -0.00000 -0.00000 2.95973 R22 2.88182 0.00000 0.00000 0.00000 0.00000 2.88182 R23 2.89967 -0.00000 0.00000 0.00000 0.00000 2.89967 R24 2.84265 0.00000 0.00000 0.00000 0.00000 2.84265 R25 2.06638 -0.00000 0.00000 -0.00000 -0.00000 2.06638 R26 2.06435 0.00000 0.00000 0.00000 0.00000 2.06435 R27 2.06555 -0.00000 0.00000 -0.00000 -0.00000 2.06555 R28 2.06492 0.00000 0.00000 0.00000 0.00000 2.06492 R29 2.59246 0.00000 0.00000 0.00000 0.00000 2.59246 R30 2.04197 -0.00000 0.00000 -0.00000 -0.00000 2.04197 R31 2.77702 0.00000 0.00000 0.00000 0.00000 2.77702 R32 2.70086 -0.00000 0.00000 -0.00000 -0.00000 2.70086 R33 2.65142 0.00000 0.00000 0.00000 0.00000 2.65142 R34 2.65026 0.00000 0.00000 0.00000 0.00000 2.65026 R35 2.61765 -0.00000 0.00000 -0.00000 -0.00000 2.61765 R36 2.05050 -0.00000 0.00000 -0.00000 -0.00000 2.05050 R37 2.65080 0.00000 0.00000 0.00000 0.00000 2.65080 R38 2.04971 0.00000 0.00000 -0.00000 -0.00000 2.04971 R39 2.64891 0.00000 0.00000 -0.00000 -0.00000 2.64891 R40 2.61958 0.00000 0.00000 0.00000 0.00000 2.61958 R41 2.04993 0.00000 0.00000 0.00000 0.00000 2.04993 R42 2.04882 0.00000 0.00000 -0.00000 -0.00000 2.04882 R43 2.63789 -0.00000 0.00000 -0.00000 -0.00000 2.63789 R44 2.63943 0.00000 0.00000 -0.00000 -0.00000 2.63943 R45 2.62049 0.00000 0.00000 0.00000 0.00000 2.62049 R46 2.04610 0.00000 0.00000 0.00000 0.00000 2.04610 R47 2.61997 -0.00000 0.00000 -0.00000 -0.00000 2.61997 R48 2.62934 0.00000 0.00000 0.00000 0.00000 2.62934 R49 2.04877 0.00000 0.00000 0.00000 0.00000 2.04877 R50 2.61846 -0.00000 0.00000 -0.00000 -0.00000 2.61846 R51 2.04931 0.00000 0.00000 -0.00000 -0.00000 2.04931 A1 1.56409 0.00000 0.00000 0.00000 0.00000 1.56409 A2 1.85758 0.00000 0.00000 0.00000 0.00000 1.85758 A3 1.91338 -0.00000 0.00000 -0.00000 -0.00000 1.91338 A4 2.11061 0.00000 0.00000 -0.00000 -0.00000 2.11061 A5 2.25878 0.00000 0.00000 0.00000 0.00000 2.25878 A6 1.78733 0.00000 0.00000 0.00000 0.00000 1.78734 A7 1.78476 -0.00000 0.00000 -0.00000 -0.00000 1.78476 A8 1.96107 -0.00000 0.00000 -0.00000 -0.00000 1.96107 A9 2.01072 0.00000 0.00000 -0.00000 -0.00000 2.01072 A10 2.12132 -0.00000 0.00000 -0.00000 -0.00000 2.12132 A11 2.15113 -0.00000 0.00000 0.00000 0.00000 2.15113 A12 1.92858 0.00000 0.00000 0.00000 0.00000 1.92858 A13 2.14607 0.00000 0.00000 0.00000 0.00000 2.14607 A14 2.20848 -0.00000 0.00000 -0.00000 -0.00000 2.20848 A15 1.96939 -0.00000 0.00000 -0.00000 -0.00000 1.96939 A16 1.89858 0.00000 0.00000 0.00000 0.00000 1.89858 A17 1.85784 0.00000 0.00000 -0.00000 -0.00000 1.85784 A18 1.92835 0.00000 0.00000 0.00000 0.00000 1.92835 A19 1.91199 0.00000 0.00000 -0.00000 -0.00000 1.91199 A20 1.89515 -0.00000 0.00000 0.00000 0.00000 1.89515 A21 1.91794 -0.00000 0.00000 -0.00000 -0.00000 1.91794 A22 1.92584 -0.00000 0.00000 0.00000 0.00000 1.92584 A23 1.87165 0.00000 0.00000 -0.00000 -0.00000 1.87165 A24 1.90699 0.00000 0.00000 0.00000 0.00000 1.90699 A25 1.91502 -0.00000 0.00000 -0.00000 -0.00000 1.91502 A26 1.92623 -0.00000 0.00000 -0.00000 -0.00000 1.92623 A27 1.94689 -0.00000 0.00000 -0.00000 -0.00000 1.94689 A28 1.92833 0.00000 0.00000 0.00000 0.00000 1.92833 A29 1.88421 0.00000 0.00000 -0.00000 -0.00000 1.88421 A30 1.91082 -0.00000 0.00000 -0.00000 -0.00000 1.91082 A31 1.90224 0.00000 0.00000 -0.00000 -0.00000 1.90224 A32 1.89015 -0.00000 0.00000 -0.00000 -0.00000 1.89015 A33 1.92431 -0.00000 0.00000 -0.00000 -0.00000 1.92431 A34 1.92629 0.00000 0.00000 -0.00000 -0.00000 1.92629 A35 1.93095 0.00000 0.00000 0.00000 0.00000 1.93096 A36 1.89643 0.00000 0.00000 -0.00000 -0.00000 1.89643 A37 1.89567 -0.00000 0.00000 0.00000 0.00000 1.89567 A38 1.88930 -0.00000 0.00000 -0.00000 -0.00000 1.88930 A39 1.98177 0.00000 0.00000 -0.00000 -0.00000 1.98177 A40 2.14274 0.00000 0.00000 -0.00000 -0.00000 2.14274 A41 2.15838 -0.00000 0.00000 0.00000 0.00000 2.15838 A42 1.92822 -0.00000 0.00000 0.00000 0.00000 1.92822 A43 2.10590 -0.00000 0.00000 -0.00000 -0.00000 2.10590 A44 2.24879 0.00000 0.00000 0.00000 0.00000 2.24879 A45 1.98955 0.00000 0.00000 -0.00000 -0.00000 1.98955 A46 2.08861 -0.00000 0.00000 -0.00000 -0.00000 2.08860 A47 2.20493 0.00000 0.00000 0.00000 0.00000 2.20493 A48 2.11548 0.00000 0.00000 0.00000 0.00000 2.11548 A49 2.09345 -0.00000 0.00000 0.00000 0.00000 2.09345 A50 2.07426 -0.00000 0.00000 -0.00000 -0.00000 2.07426 A51 2.10897 0.00000 0.00000 0.00000 0.00000 2.10897 A52 2.09847 0.00000 0.00000 0.00000 0.00000 2.09847 A53 2.07560 -0.00000 0.00000 -0.00000 -0.00000 2.07560 A54 2.09063 0.00000 0.00000 0.00000 0.00000 2.09063 A55 2.09951 -0.00000 0.00000 -0.00000 -0.00000 2.09951 A56 2.09301 0.00000 0.00000 0.00000 0.00000 2.09301 A57 2.09417 0.00000 0.00000 -0.00000 -0.00000 2.09417 A58 2.09597 -0.00000 0.00000 0.00000 0.00000 2.09597 A59 2.09304 -0.00000 0.00000 -0.00000 -0.00000 2.09304 A60 2.09057 0.00000 0.00000 0.00000 0.00000 2.09057 A61 2.09303 0.00000 0.00000 0.00000 0.00000 2.09303 A62 2.09958 -0.00000 0.00000 -0.00000 -0.00000 2.09958 A63 2.10886 -0.00000 0.00000 0.00000 0.00000 2.10886 A64 2.08274 0.00000 0.00000 0.00000 0.00000 2.08274 A65 2.09156 -0.00000 0.00000 -0.00000 -0.00000 2.09156 A66 2.09976 -0.00000 0.00000 -0.00000 -0.00000 2.09976 A67 2.14152 0.00000 0.00000 -0.00000 -0.00000 2.14152 A68 2.04182 0.00000 0.00000 0.00000 0.00000 2.04182 A69 2.09510 -0.00000 0.00000 0.00000 0.00000 2.09510 A70 2.08655 -0.00000 0.00000 -0.00000 -0.00000 2.08655 A71 2.10154 0.00000 0.00000 0.00000 0.00000 2.10154 A72 2.07013 0.00000 0.00000 -0.00000 -0.00000 2.07013 A73 2.07623 0.00000 0.00000 0.00000 0.00000 2.07623 A74 2.13682 -0.00000 0.00000 -0.00000 -0.00000 2.13682 A75 2.06226 0.00000 0.00000 0.00000 0.00000 2.06226 A76 2.10090 -0.00000 0.00000 0.00000 0.00000 2.10090 A77 2.12003 -0.00000 0.00000 -0.00000 -0.00000 2.12003 A78 2.08259 0.00000 0.00000 0.00000 0.00000 2.08259 A79 2.11945 -0.00000 0.00000 -0.00000 -0.00000 2.11945 A80 2.08114 0.00000 0.00000 0.00000 0.00000 2.08114 A81 2.08334 0.00000 0.00000 -0.00000 -0.00000 2.08334 A82 2.05206 -0.00000 0.00000 0.00000 0.00000 2.05206 A83 2.14778 0.00000 0.00000 -0.00000 -0.00000 2.14778 A84 3.14103 0.00000 0.00000 -0.00000 -0.00000 3.14103 A85 3.14245 0.00000 0.00000 0.00000 0.00000 3.14245 D1 0.00082 -0.00000 0.00000 -0.00000 -0.00000 0.00082 D2 3.11687 -0.00000 0.00000 -0.00000 -0.00000 3.11686 D3 0.00676 0.00000 0.00000 0.00000 0.00000 0.00676 D4 -3.11186 0.00000 0.00000 -0.00000 -0.00000 -3.11186 D5 1.27052 0.00000 0.00000 0.00000 0.00000 1.27053 D6 -0.83348 -0.00000 0.00000 0.00000 0.00000 -0.83348 D7 -2.93207 0.00000 0.00000 0.00000 0.00000 -2.93207 D8 0.00187 -0.00000 0.00000 0.00000 0.00000 0.00187 D9 3.11518 -0.00000 0.00000 -0.00000 -0.00000 3.11518 D10 -0.00285 0.00000 0.00000 -0.00000 -0.00000 -0.00285 D11 -3.13384 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0.00000 0.00000 0.00000 0.01275 D103 0.00008 0.00000 0.00000 0.00000 0.00000 0.00008 D104 3.14111 0.00000 0.00000 0.00000 0.00000 3.14111 D105 -0.01083 0.00000 0.00000 -0.00000 -0.00000 -0.01083 D106 3.12856 0.00000 0.00000 -0.00000 -0.00000 3.12856 D107 -3.13885 -0.00000 0.00000 -0.00000 -0.00000 -3.13886 D108 0.00054 -0.00000 0.00000 -0.00000 -0.00000 0.00054 D109 3.14109 0.00000 0.00000 0.00000 0.00000 3.14109 D110 -0.00063 0.00000 0.00000 -0.00000 -0.00000 -0.00063 D111 0.00006 -0.00000 0.00000 0.00000 0.00000 0.00006 D112 3.14153 -0.00000 0.00000 0.00000 0.00000 3.14153 D113 -3.14116 -0.00000 0.00000 -0.00000 -0.00000 -3.14116 D114 0.00016 -0.00000 0.00000 -0.00000 -0.00000 0.00016 D115 0.00055 -0.00000 0.00000 -0.00000 -0.00000 0.00055 D116 -3.14131 -0.00000 0.00000 -0.00000 -0.00000 -3.14131 D117 0.00006 -0.00000 0.00000 -0.00000 -0.00000 0.00006 D118 -3.14080 0.00000 0.00000 0.00000 0.00000 -3.14080 D119 -3.14126 -0.00000 0.00000 -0.00000 -0.00000 -3.14126 D120 0.00106 -0.00000 0.00000 0.00000 0.00000 0.00106 D121 3.13882 -0.00000 0.00000 0.00000 0.00000 3.13882 D122 -0.00061 0.00000 0.00000 0.00000 0.00000 -0.00061 D123 -0.00349 -0.00000 0.00000 0.00000 0.00000 -0.00349 D124 3.14026 0.00000 0.00000 0.00000 0.00000 3.14026 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000122 0.000006 NO RMS Displacement 0.000021 0.000004 NO Predicted change in Energy=-8.288739D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965005 7.977806 6.696179 2 9 0 -2.000556 10.814036 2.790446 3 9 0 2.384587 9.355871 -0.047434 4 8 0 1.084286 8.430111 4.473324 5 7 0 1.112235 11.209731 5.093614 6 7 0 2.117105 10.937280 5.953595 7 7 0 2.694608 12.634663 4.573020 8 7 0 -0.488044 7.380432 6.491700 9 7 0 3.764725 4.202468 11.976111 10 6 0 3.038855 11.816497 5.601008 11 6 0 1.474428 12.219239 4.280172 12 6 0 -0.110569 10.438703 5.111382 13 6 0 -0.053999 9.196428 4.179093 14 6 0 -1.351653 8.342119 4.377333 15 6 0 -1.365907 7.116380 3.454370 16 6 0 -1.473551 7.894173 5.808173 17 6 0 -2.183211 7.277920 8.052647 18 6 0 -0.863214 7.031637 7.771603 19 6 0 2.980869 4.684905 11.265097 20 6 0 0.124511 6.436285 8.682369 21 6 0 -0.109846 6.366555 10.063973 22 6 0 0.820457 5.791094 10.913778 23 6 0 2.016713 5.277022 10.391875 24 6 0 2.266433 5.348600 9.014411 25 6 0 1.326450 5.923445 8.173223 26 6 0 0.067772 9.647530 2.727444 27 6 0 1.184454 9.289981 1.969983 28 6 0 1.297009 9.716445 0.655297 29 6 0 0.330563 10.498856 0.042112 30 6 0 -0.788113 10.862854 0.785096 31 6 0 -0.898401 10.436319 2.098821 32 1 0 3.991812 11.872388 6.110085 33 1 0 0.826395 12.616662 3.511525 34 1 0 0.907645 7.989448 5.327673 35 1 0 -2.211413 8.975231 4.141368 36 1 0 -2.733404 7.070022 8.959112 37 1 0 -1.019842 6.780940 10.485377 38 1 0 0.631561 5.744500 11.980849 39 1 0 3.191774 4.951541 8.610888 40 1 0 1.515270 5.972374 7.106723 41 1 0 1.959304 8.679499 2.416375 42 1 0 0.452549 10.813415 -0.988219 43 1 0 -1.576570 11.472909 0.358251 44 1 0 -0.940309 11.089429 4.830616 45 1 0 -0.256499 10.114579 6.143206 46 1 0 -0.483926 6.497377 3.634079 47 1 0 -2.259253 6.513444 3.636411 48 1 0 -1.368446 7.423870 2.405821 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.922308 0.000000 3 F 8.717427 5.423033 0.000000 4 O 4.641381 4.246342 4.794275 0.000000 5 N 5.444029 3.892380 5.611244 2.848128 0.000000 6 N 5.927712 5.193826 6.211663 3.089307 1.350393 7 N 7.630554 5.341986 5.674081 4.503480 2.192111 8 N 2.556170 5.270351 7.410441 2.765481 4.379391 9 N 9.349873 12.701485 13.154010 9.019398 10.173800 10 C 7.209805 5.856606 6.195776 4.069351 2.082660 11 C 6.598137 4.033533 5.268344 3.814055 1.346097 12 C 4.088448 3.016565 5.831956 2.422651 1.445700 13 C 4.036672 2.886880 4.882178 1.403391 2.499969 14 C 2.848277 3.008265 5.879264 2.439416 3.847987 15 C 3.715978 3.810018 5.598586 2.961014 5.058047 16 C 1.737810 4.232021 7.163095 2.934549 4.264951 17 C 1.714949 6.342574 9.528587 4.981529 5.922413 18 C 2.543481 6.357044 8.779956 4.077638 5.341395 19 C 8.189727 11.584496 12.253442 7.984471 9.173459 20 C 3.983259 7.641686 9.478470 4.755268 6.053144 21 C 4.700011 8.732643 10.835071 6.077793 7.046581 22 C 6.074502 9.958744 11.631952 6.965161 7.957454 23 C 6.765347 10.226373 11.213899 6.770572 8.005416 24 C 6.297211 9.317506 9.909048 5.613791 7.145466 25 C 4.981831 7.997570 8.971087 4.475630 6.121658 26 C 5.266552 2.375434 3.626658 2.358708 3.021612 27 C 6.424698 3.624940 2.348326 2.648797 3.667114 28 C 7.594728 4.078909 1.344125 4.034506 4.686439 29 C 7.841752 3.617567 2.352329 4.948075 5.160817 30 C 6.928439 2.343892 3.609727 4.798660 4.721756 31 C 5.608106 1.354903 4.068389 3.687029 3.689121 32 H 7.994285 6.931708 6.843324 4.793951 3.124786 33 H 6.784963 3.429441 5.072171 4.303345 2.136391 34 H 4.107355 4.782619 5.739360 0.977393 3.235253 35 H 2.844260 2.291431 6.230102 3.356930 4.116600 36 H 2.449199 7.253079 10.608338 6.045403 6.846036 37 H 4.424270 8.742975 11.364881 6.579658 7.295961 38 H 6.771313 10.820893 12.680484 7.986262 8.805327 39 H 7.122522 9.757391 9.747626 5.801844 7.473998 40 H 4.925766 7.377870 7.961515 3.627810 5.625385 41 H 6.561853 4.514052 2.590116 2.249198 3.779843 42 H 8.875265 4.505112 2.596590 5.992301 6.130330 43 H 7.369724 2.555279 4.509679 5.768241 5.451844 44 H 4.154746 2.315655 6.152686 3.361341 2.072819 45 H 3.493936 3.843432 6.773108 2.724636 2.043143 46 H 4.209974 4.652464 5.472924 2.626610 5.185003 47 H 3.464769 4.390635 6.573839 3.943765 5.962004 48 H 4.611184 3.469975 4.882249 3.361991 5.264101 6 7 8 9 10 6 N 0.000000 7 N 2.262875 0.000000 8 N 4.441568 6.435647 0.000000 9 N 9.183847 11.271771 7.633103 0.000000 10 C 1.321727 1.358182 5.736812 9.957021 0.000000 11 C 2.203814 1.321808 5.670644 11.346434 2.086681 12 C 2.433194 3.602928 3.376505 10.051520 3.472307 13 C 3.300473 4.419444 2.972269 10.015777 4.295620 14 C 4.609962 5.902241 2.478146 10.052635 5.731076 15 C 5.742542 6.941946 3.172655 10.365054 6.789778 16 C 4.708977 6.432060 1.304747 8.894475 5.982420 17 C 6.024090 8.037140 2.306655 7.760793 7.340244 18 C 5.238464 7.367695 1.378609 6.862937 6.544655 19 C 8.249263 10.395407 6.487260 1.163064 9.107408 20 C 5.628108 7.868420 2.462858 5.393499 6.850903 21 C 6.538046 8.792309 3.732575 4.832375 7.715843 22 C 7.264155 9.515886 4.877801 3.510128 8.333805 23 C 7.193534 9.404972 5.090139 2.592299 8.170797 24 C 6.373715 8.543770 4.252006 3.511433 7.354023 25 C 5.539894 7.737814 2.871013 4.834140 6.654072 26 C 4.033767 4.385132 4.429253 11.351387 4.667881 27 C 4.410510 4.499251 5.185513 11.517951 4.796501 28 C 5.498633 5.081125 6.535057 12.831773 5.648389 29 C 6.191089 5.538909 7.210539 13.923301 6.322369 30 C 5.929521 5.442153 6.691982 13.795938 6.224799 31 C 4.919708 4.885089 5.366957 12.576427 5.447218 32 H 2.100819 2.150900 6.355502 9.658649 1.081856 33 H 3.232641 2.148794 6.166628 12.291529 3.146614 34 H 3.247196 5.033960 1.916718 8.167365 4.388971 35 H 5.086243 6.135699 3.322264 10.948821 6.145620 36 H 6.893204 8.925601 3.350541 7.716919 8.192977 37 H 6.903090 9.111486 4.073286 5.635857 8.104746 38 H 8.093182 10.325039 5.836141 3.492077 9.130530 39 H 6.636655 8.693786 4.891987 3.494869 7.497359 40 H 5.132466 7.224720 2.524707 5.648324 6.224329 41 H 4.199334 4.564549 4.928018 10.709431 4.598703 42 H 7.139669 6.266670 8.283674 14.924777 7.149339 43 H 6.725921 6.112031 7.453352 14.709298 6.993332 44 H 3.260677 3.958122 4.089058 10.982972 4.117751 45 H 2.519283 4.186327 2.765976 9.227464 3.748314 46 H 5.644312 6.975024 2.990953 9.638835 6.676213 47 H 6.640195 7.930151 3.470090 10.544169 7.749320 48 H 6.089320 6.953958 4.179880 11.327724 6.994905 11 12 13 14 15 11 C 0.000000 12 C 2.524565 0.000000 13 C 3.388760 1.554224 0.000000 14 C 4.798774 2.544560 1.566220 0.000000 15 C 5.898188 3.919107 2.563772 1.534438 0.000000 16 C 5.452665 2.969490 2.522874 1.504267 2.481317 17 C 7.212941 4.789305 4.818572 3.915603 4.673139 18 C 6.675768 4.387637 4.271683 3.671104 4.347227 19 C 10.383869 8.973929 8.931725 8.921169 9.263584 20 C 7.392170 5.369038 5.284861 4.934025 5.478673 21 C 8.379510 6.411751 6.530169 6.146773 6.769548 22 C 9.260316 7.492322 7.597168 7.345128 7.885388 23 C 9.265062 7.684523 7.632055 7.544232 7.934377 24 C 8.381287 6.840536 6.600795 6.599560 6.872627 25 C 7.403699 5.641582 5.345197 5.237461 5.562324 26 C 3.317127 2.518118 1.524993 2.537912 2.998429 27 C 3.741873 3.586785 2.534301 3.622928 3.665009 28 C 4.408535 4.728596 3.809564 4.770506 4.656852 29 C 4.714796 5.088783 4.354173 5.125964 5.095357 30 C 4.378862 4.399513 3.851638 4.424460 4.636263 31 C 3.683397 3.113874 2.564737 3.127736 3.616362 32 H 3.131471 4.458967 5.220928 6.634595 7.640523 33 H 1.081069 2.860235 3.594266 4.874960 5.921365 34 H 4.394272 2.661276 1.923746 2.476278 3.072549 35 H 4.912054 2.737923 2.169051 1.093480 2.154570 36 H 8.130976 5.747375 5.877874 4.951785 5.672247 37 H 8.619805 6.563980 6.821778 6.313128 7.047506 38 H 10.096191 8.353196 8.558808 8.276123 8.864128 39 H 8.632718 7.298011 6.942256 7.075432 7.214476 40 H 6.856703 5.154885 4.629055 4.613513 4.790575 41 H 4.029715 3.826517 2.725395 3.862850 3.818089 42 H 5.547659 6.136989 5.438046 6.176697 6.058997 43 H 5.024646 5.080452 4.701003 5.099554 5.348802 44 H 2.722208 1.091211 2.189402 2.814673 4.226146 45 H 3.300999 1.091336 2.177555 2.731169 4.177299 46 H 6.082129 4.225621 2.786889 2.169896 1.092406 47 H 6.849154 4.711693 3.515118 2.171809 1.093040 48 H 5.881385 4.241643 2.830941 2.174930 1.092708 16 17 18 19 20 16 C 0.000000 17 C 2.433321 0.000000 18 C 2.229695 1.371871 0.000000 19 C 7.740755 6.611450 5.699879 0.000000 20 C 3.597256 2.535839 1.469538 4.230436 0.000000 21 C 4.722832 3.029003 2.502970 3.717951 1.403073 22 C 5.979350 4.406670 3.774515 2.452439 2.424829 23 C 6.327856 5.207201 4.270654 1.429236 2.801202 24 C 5.545033 4.944349 3.764555 2.452854 2.425106 25 C 4.161399 3.763888 2.486768 3.718974 1.402459 26 C 3.865336 6.248181 5.757879 10.295887 6.765829 27 C 4.872881 7.237980 6.553767 10.527724 7.370427 28 C 6.127708 8.531068 7.906742 11.862531 8.750320 29 C 6.579260 8.992339 8.555218 12.914393 9.549921 30 C 5.874878 8.222855 7.968384 12.735882 9.099139 31 C 4.533497 6.861070 6.616159 11.495570 7.771084 32 H 6.766649 7.938110 7.054417 8.902588 7.150097 33 H 5.732909 7.627692 7.224649 11.299222 8.088717 34 H 2.431060 4.181524 3.166408 7.104313 3.778836 35 H 2.119283 4.263773 4.332874 9.803785 5.702936 36 H 3.492116 1.080562 2.215685 6.607516 2.940389 37 H 4.829221 2.742005 2.729826 4.583341 2.163138 38 H 6.866915 5.070018 4.648529 2.674750 3.408171 39 H 6.187048 5.883377 4.634019 2.675892 3.408471 40 H 3.783199 4.034598 2.687246 4.593216 2.152228 41 H 4.889327 7.133892 6.273797 9.762185 6.903706 42 H 7.643479 10.059036 9.631591 13.931790 10.620129 43 H 6.520706 8.784628 8.671307 13.631088 9.876852 44 H 3.383729 5.143334 5.012088 9.889191 6.133644 45 H 2.554147 3.924898 3.538971 8.136073 4.485796 46 H 2.767143 4.797974 4.189081 8.574514 5.085191 47 H 2.690778 4.482560 4.395140 9.433942 5.581216 48 H 3.436310 5.707169 5.403769 10.242326 6.526814 21 22 23 24 25 21 C 0.000000 22 C 1.385203 0.000000 23 C 2.411816 1.402741 0.000000 24 C 2.790074 2.427806 1.401745 0.000000 25 C 2.415414 2.790016 2.411793 1.386223 0.000000 26 C 8.038718 9.080456 9.035663 7.927223 6.716366 27 C 8.702545 9.610732 9.366150 8.144270 7.059314 28 C 10.085841 10.994176 10.725083 9.481173 8.420625 29 C 10.849312 11.857325 11.714447 10.524965 9.383024 30 C 10.333165 11.441173 11.461186 10.366237 9.135292 31 C 8.979335 10.111185 10.192693 9.150216 7.887608 32 H 7.922817 8.373476 8.107626 7.346554 6.837442 33 H 9.103569 10.068851 10.130469 9.229312 8.171942 34 H 5.108973 6.003743 5.850934 4.734176 3.541316 35 H 6.804338 8.074435 8.403727 7.546529 6.171363 36 H 2.932344 4.252800 5.275535 5.288168 4.291232 37 H 1.085076 2.133078 3.389864 3.874911 3.403885 38 H 2.147335 1.084662 2.159171 3.410175 3.874649 39 H 3.874843 3.410468 2.158384 1.084778 2.148391 40 H 3.397309 3.874184 3.395171 2.143039 1.084191 41 H 8.253293 9.046862 8.671145 7.397520 6.413863 42 H 11.926516 12.923490 12.751658 11.541533 10.421493 43 H 11.064681 12.224889 12.327787 11.278517 10.014882 44 H 7.098114 8.256967 8.570628 7.793873 6.557332 45 H 5.426012 6.527689 6.827931 6.109301 4.918567 46 H 6.442095 7.429285 7.308233 6.150784 4.920436 47 H 6.779017 7.935141 8.090050 7.124716 5.812746 48 H 7.832578 8.935468 8.935621 7.822567 6.540387 26 27 28 29 30 26 C 0.000000 27 C 1.395910 0.000000 28 C 2.410304 1.386701 0.000000 29 C 2.829280 2.430473 1.386428 0.000000 30 C 2.445868 2.787276 2.383030 1.391386 0.000000 31 C 1.396727 2.380961 2.724299 2.396730 1.385629 32 H 5.638293 5.629434 6.454825 7.218839 7.226504 33 H 3.163232 3.683933 4.097655 4.094848 3.621588 34 H 3.196218 3.611383 4.996521 5.879397 5.636228 35 H 2.765113 4.043005 5.001111 5.058357 4.105297 36 H 7.302316 8.314190 9.602142 10.032831 9.218692 37 H 8.341808 9.146919 10.517388 11.167286 10.526688 38 H 10.058677 10.634545 12.020286 12.854102 12.391848 39 H 8.150252 8.182483 9.464982 10.601093 10.584241 40 H 5.897465 6.123892 7.462346 8.473565 8.317772 41 H 2.147496 1.082750 2.148322 3.405875 3.869937 42 H 3.913246 3.406977 2.148860 1.084163 2.164793 43 H 3.413056 3.871190 3.380956 2.164689 1.084449 44 H 2.742013 3.991974 4.931934 4.989356 4.054718 45 H 3.462761 4.491335 5.717433 6.141307 5.436163 46 H 3.324127 3.653949 4.733632 5.438516 5.221745 47 H 4.007962 4.727077 5.638551 5.958997 5.404778 48 H 2.666614 3.192119 3.927453 4.234300 3.845796 31 32 33 34 35 31 C 0.000000 32 H 6.485886 0.000000 33 H 3.118421 4.162490 0.000000 34 H 4.435591 5.020107 4.971529 0.000000 35 H 2.833863 7.123859 4.783827 3.479599 0.000000 36 H 7.858931 8.741179 8.550649 5.223977 5.207010 37 H 9.149365 8.377511 9.278947 5.637163 6.817712 38 H 11.045743 9.127330 10.908438 7.027144 8.943018 39 H 9.445600 7.402176 9.505399 5.022512 8.084622 40 H 7.129635 6.475857 7.585945 2.757320 5.630154 41 H 3.369531 5.288584 4.240766 3.171405 4.523045 42 H 3.390734 8.002107 4.862011 6.933425 6.065334 43 H 2.136356 8.015614 4.126203 6.557514 4.577488 44 H 2.809095 5.155181 2.682105 3.643059 2.561366 45 H 4.107628 4.597731 3.789304 2.556659 3.021118 46 H 4.247832 7.419810 6.259202 2.651605 3.062893 47 H 4.427760 8.597276 6.840036 3.881778 2.513497 48 H 3.064318 7.889440 5.744998 3.746691 2.475770 36 37 38 39 40 36 H 0.000000 37 H 2.312866 0.000000 38 H 4.712843 2.457188 0.000000 39 H 6.302139 4.959649 4.305822 0.000000 40 H 4.763130 4.300683 4.958828 2.472909 0.000000 41 H 8.210928 8.808441 10.092387 7.334074 5.433696 42 H 11.095616 12.250395 13.925611 11.576173 9.491740 43 H 9.731316 11.175115 13.144402 11.548653 9.238898 44 H 6.034509 7.109551 9.064483 8.308925 6.115127 45 H 4.830499 5.527232 7.346041 6.681093 4.607103 46 H 5.808963 6.878074 8.454567 6.377226 4.041246 47 H 5.372685 6.965344 8.864407 7.543120 5.155855 48 H 6.703278 8.112589 9.924790 8.087699 5.702730 41 42 43 44 45 41 H 0.000000 42 H 4.291289 0.000000 43 H 4.953930 2.522943 0.000000 44 H 4.477062 5.989581 4.533645 0.000000 45 H 4.567111 7.200579 6.087147 1.772236 0.000000 46 H 3.494829 6.393027 6.056471 4.767277 4.408128 47 H 4.896581 6.872469 5.984037 4.909723 4.823196 48 H 3.556774 5.130745 4.542090 4.415796 4.737551 46 47 48 46 H 0.000000 47 H 1.775401 0.000000 48 H 1.774650 1.771091 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2295882 0.0722157 0.0655256 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2351227357 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-53453.chk" B after Tr= -0.000019 -0.000004 0.000008 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40649283. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1408. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2458 1406. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1408. Iteration 1 A^-1*A deviation from orthogonality is 2.81D-15 for 1330 708. Error on total polarization charges = 0.00935 SCF Done: E(RAPF) = -1794.20712089 A.U. after 4 cycles NFock= 4 Conv=0.34D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000087 0.000000258 0.000000005 2 9 0.000000256 0.000000805 0.000000469 3 9 -0.000000029 0.000000705 0.000000085 4 8 -0.000000033 0.000000085 -0.000000154 5 7 0.000000393 0.000000108 0.000000369 6 7 0.000000459 -0.000000421 0.000000497 7 7 0.000000343 -0.000000156 0.000000576 8 7 -0.000000203 0.000000007 -0.000000155 9 7 -0.000000461 -0.000001642 -0.000000881 10 6 0.000000460 -0.000000513 0.000000552 11 6 0.000000519 0.000000088 0.000000638 12 6 0.000000296 0.000000018 0.000000322 13 6 0.000000112 0.000000380 0.000000144 14 6 -0.000000024 0.000000379 0.000000029 15 6 -0.000000259 0.000000587 -0.000000194 16 6 -0.000000041 0.000000131 -0.000000108 17 6 -0.000000057 -0.000000061 -0.000000222 18 6 -0.000000147 -0.000000360 -0.000000132 19 6 -0.000000322 -0.000001462 -0.000000694 20 6 -0.000000216 -0.000000518 -0.000000368 21 6 -0.000000178 -0.000000756 -0.000000455 22 6 -0.000000210 -0.000001035 -0.000000529 23 6 -0.000000404 -0.000001083 -0.000000630 24 6 -0.000000419 -0.000000891 -0.000000684 25 6 -0.000000279 -0.000000646 -0.000000444 26 6 0.000000128 0.000000510 0.000000213 27 6 0.000000053 0.000000493 0.000000088 28 6 0.000000007 0.000000716 0.000000222 29 6 0.000000171 0.000000980 0.000000334 30 6 0.000000215 0.000000994 0.000000440 31 6 0.000000123 0.000000804 0.000000357 32 1 0.000000525 -0.000000625 0.000000521 33 1 0.000000567 0.000000263 0.000000772 34 1 -0.000000129 -0.000000079 0.000000002 35 1 0.000000034 0.000000630 0.000000140 36 1 -0.000000095 -0.000000202 -0.000000154 37 1 -0.000000121 -0.000000688 -0.000000270 38 1 -0.000000214 -0.000001206 -0.000000497 39 1 -0.000000425 -0.000000983 -0.000000700 40 1 -0.000000327 -0.000000478 -0.000000488 41 1 -0.000000073 0.000000331 -0.000000015 42 1 0.000000158 0.000001133 0.000000413 43 1 0.000000278 0.000001184 0.000000582 44 1 0.000000340 0.000000292 0.000000460 45 1 0.000000228 -0.000000009 0.000000337 46 1 -0.000000336 0.000000456 -0.000000344 47 1 -0.000000341 0.000000683 -0.000000296 48 1 -0.000000236 0.000000793 -0.000000151 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001642 RMS 0.000000498 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000174 RMS 0.000000033 Search for a local minimum. Step number 41 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 41 DE= 6.73D-11 DEPred=-8.29D-12 R=-8.12D+00 Trust test=-8.12D+00 RLast= 7.00D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 0 0 -1 0 0 -1 0 ITU= 0 0 0 0 0 0 0 0 1 0 0 1 1 -1 1 -1 1 -1 -1 1 ITU= 0 Eigenvalues --- 0.00214 0.00263 0.00299 0.00398 0.00494 Eigenvalues --- 0.00807 0.00943 0.01269 0.01409 0.01627 Eigenvalues --- 0.01793 0.01907 0.02048 0.02067 0.02071 Eigenvalues --- 0.02129 0.02141 0.02164 0.02176 0.02184 Eigenvalues --- 0.02190 0.02202 0.02212 0.02224 0.02230 Eigenvalues --- 0.02237 0.02255 0.02266 0.02299 0.02408 Eigenvalues --- 0.02450 0.02490 0.03107 0.04563 0.04660 Eigenvalues --- 0.04867 0.05089 0.05467 0.05550 0.05581 Eigenvalues --- 0.05785 0.06014 0.06067 0.06691 0.07099 Eigenvalues --- 0.07374 0.08472 0.08598 0.09802 0.12561 Eigenvalues --- 0.14990 0.15468 0.15822 0.15897 0.15942 Eigenvalues --- 0.15996 0.16000 0.16002 0.16006 0.16017 Eigenvalues --- 0.16022 0.16089 0.16148 0.16879 0.18557 Eigenvalues --- 0.18998 0.19254 0.20586 0.22033 0.22054 Eigenvalues --- 0.22414 0.22878 0.22943 0.23335 0.23779 Eigenvalues --- 0.24042 0.24667 0.24670 0.24801 0.24968 Eigenvalues --- 0.25057 0.25139 0.25806 0.25957 0.26801 Eigenvalues --- 0.27274 0.28143 0.29287 0.29432 0.30906 Eigenvalues --- 0.32097 0.33592 0.34449 0.34485 0.34537 Eigenvalues --- 0.34639 0.34683 0.34813 0.34869 0.35340 Eigenvalues --- 0.35414 0.35451 0.35461 0.35495 0.35519 Eigenvalues --- 0.35687 0.35915 0.35969 0.36445 0.36934 Eigenvalues --- 0.39412 0.40537 0.40982 0.41870 0.42310 Eigenvalues --- 0.42862 0.43952 0.45368 0.45593 0.46580 Eigenvalues --- 0.46730 0.46814 0.47002 0.47525 0.47529 Eigenvalues --- 0.47988 0.48544 0.49499 0.51171 0.51560 Eigenvalues --- 0.52271 0.53612 0.54224 0.56093 0.59186 Eigenvalues --- 0.63007 0.67610 1.26067 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 41 40 39 38 37 36 35 34 33 32 RFO step: Lambda=-1.73803586D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.13712345D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001912 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28399 0.00000 0.00000 0.00000 0.00000 3.28399 R2 3.24078 0.00000 0.00000 0.00000 0.00000 3.24078 R3 2.56039 -0.00000 0.00000 0.00000 0.00000 2.56040 R4 2.54003 0.00000 0.00000 0.00000 0.00000 2.54003 R5 2.65202 -0.00000 0.00000 -0.00000 -0.00000 2.65202 R6 1.84701 0.00000 0.00000 0.00000 0.00000 1.84701 R7 2.55187 0.00000 0.00000 0.00000 0.00000 2.55187 R8 2.54375 -0.00000 0.00000 -0.00000 -0.00000 2.54375 R9 2.73198 0.00000 0.00000 -0.00000 -0.00000 2.73198 R10 2.49770 -0.00000 0.00000 -0.00000 -0.00000 2.49770 R11 2.56659 0.00000 0.00000 0.00000 0.00000 2.56659 R12 2.49786 -0.00000 0.00000 -0.00000 -0.00000 2.49785 R13 2.46561 -0.00000 0.00000 -0.00000 -0.00000 2.46561 R14 2.60519 0.00000 0.00000 -0.00000 -0.00000 2.60519 R15 2.19787 -0.00000 0.00000 -0.00000 -0.00000 2.19787 R16 2.04441 0.00000 0.00000 0.00000 0.00000 2.04441 R17 2.04293 -0.00000 0.00000 -0.00000 -0.00000 2.04293 R18 2.93706 -0.00000 0.00000 -0.00000 -0.00000 2.93706 R19 2.06209 0.00000 0.00000 0.00000 0.00000 2.06209 R20 2.06233 0.00000 0.00000 0.00000 0.00000 2.06233 R21 2.95973 0.00000 0.00000 0.00000 0.00000 2.95973 R22 2.88182 0.00000 0.00000 -0.00000 -0.00000 2.88182 R23 2.89967 0.00000 0.00000 -0.00000 -0.00000 2.89967 R24 2.84265 0.00000 0.00000 -0.00000 -0.00000 2.84265 R25 2.06638 0.00000 0.00000 0.00000 0.00000 2.06638 R26 2.06435 -0.00000 0.00000 -0.00000 -0.00000 2.06435 R27 2.06555 0.00000 0.00000 0.00000 0.00000 2.06555 R28 2.06492 0.00000 0.00000 0.00000 0.00000 2.06492 R29 2.59246 -0.00000 0.00000 -0.00000 -0.00000 2.59246 R30 2.04197 0.00000 0.00000 0.00000 0.00000 2.04197 R31 2.77702 -0.00000 0.00000 -0.00000 -0.00000 2.77702 R32 2.70086 0.00000 0.00000 0.00000 0.00000 2.70086 R33 2.65142 -0.00000 0.00000 -0.00000 -0.00000 2.65142 R34 2.65026 -0.00000 0.00000 -0.00000 -0.00000 2.65026 R35 2.61765 0.00000 0.00000 0.00000 0.00000 2.61765 R36 2.05050 0.00000 0.00000 0.00000 0.00000 2.05050 R37 2.65080 -0.00000 0.00000 -0.00000 -0.00000 2.65080 R38 2.04971 0.00000 0.00000 0.00000 0.00000 2.04971 R39 2.64891 0.00000 0.00000 0.00000 0.00000 2.64891 R40 2.61958 -0.00000 0.00000 -0.00000 -0.00000 2.61958 R41 2.04993 -0.00000 0.00000 -0.00000 -0.00000 2.04993 R42 2.04882 -0.00000 0.00000 0.00000 0.00000 2.04882 R43 2.63789 0.00000 0.00000 0.00000 0.00000 2.63789 R44 2.63943 0.00000 0.00000 0.00000 0.00000 2.63943 R45 2.62049 -0.00000 0.00000 -0.00000 -0.00000 2.62049 R46 2.04610 -0.00000 0.00000 -0.00000 -0.00000 2.04610 R47 2.61997 -0.00000 0.00000 0.00000 0.00000 2.61997 R48 2.62934 0.00000 0.00000 -0.00000 -0.00000 2.62934 R49 2.04877 -0.00000 0.00000 -0.00000 -0.00000 2.04877 R50 2.61846 0.00000 0.00000 0.00000 0.00000 2.61846 R51 2.04931 0.00000 0.00000 0.00000 0.00000 2.04931 A1 1.56409 -0.00000 0.00000 -0.00000 -0.00000 1.56409 A2 1.85758 -0.00000 0.00000 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000114 0.000006 NO RMS Displacement 0.000019 0.000004 NO Predicted change in Energy=-6.930907D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965002 7.977809 6.696178 2 9 0 -2.000555 10.814031 2.790447 3 9 0 2.384595 9.355882 -0.047431 4 8 0 1.084289 8.430108 4.473324 5 7 0 1.112230 11.209734 5.093614 6 7 0 2.117112 10.937279 5.953580 7 7 0 2.694585 12.634686 4.573023 8 7 0 -0.488042 7.380426 6.491698 9 7 0 3.764717 4.202456 11.976113 10 6 0 3.038850 11.816509 5.600995 11 6 0 1.474405 12.219257 4.280182 12 6 0 -0.110569 10.438698 5.111384 13 6 0 -0.053996 9.196425 4.179093 14 6 0 -1.351649 8.342113 4.377330 15 6 0 -1.365900 7.116374 3.454368 16 6 0 -1.473549 7.894168 5.808170 17 6 0 -2.183207 7.277924 8.052647 18 6 0 -0.863213 7.031636 7.771602 19 6 0 2.980863 4.684896 11.265098 20 6 0 0.124512 6.436283 8.682369 21 6 0 -0.109833 6.366582 10.063976 22 6 0 0.820468 5.791119 10.913782 23 6 0 2.016709 5.277015 10.391876 24 6 0 2.266416 5.348565 9.014409 25 6 0 1.326436 5.923413 8.173220 26 6 0 0.067776 9.647529 2.727445 27 6 0 1.184460 9.289985 1.969985 28 6 0 1.297015 9.716452 0.655299 29 6 0 0.330567 10.498861 0.042114 30 6 0 -0.788110 10.862854 0.785098 31 6 0 -0.898398 10.436318 2.098822 32 1 0 3.991812 11.872401 6.110063 33 1 0 0.826360 12.616685 3.511548 34 1 0 0.907649 7.989445 5.327673 35 1 0 -2.211409 8.975224 4.141364 36 1 0 -2.733400 7.070029 8.959114 37 1 0 -1.019816 6.780993 10.485381 38 1 0 0.631583 5.744549 11.980856 39 1 0 3.191746 4.951480 8.610884 40 1 0 1.515245 5.972319 7.106716 41 1 0 1.959311 8.679505 2.416377 42 1 0 0.452554 10.813422 -0.988215 43 1 0 -1.576569 11.472909 0.358253 44 1 0 -0.940314 11.089419 4.830621 45 1 0 -0.256495 10.114572 6.143208 46 1 0 -0.483918 6.497373 3.634078 47 1 0 -2.259245 6.513437 3.636407 48 1 0 -1.368437 7.423864 2.405819 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.922301 0.000000 3 F 8.717427 5.423033 0.000000 4 O 4.641380 4.246342 4.794276 0.000000 5 N 5.444022 3.892375 5.611241 2.848133 0.000000 6 N 5.927714 5.193821 6.211643 3.089302 1.350393 7 N 7.630545 5.341975 5.674086 4.503495 2.192111 8 N 2.556170 5.270350 7.410444 2.765482 4.379396 9 N 9.349872 12.701485 13.154016 9.019400 10.173811 10 C 7.209804 5.856598 6.195761 4.069356 2.082660 11 C 6.598125 4.033524 5.268358 3.814071 1.346097 12 C 4.088440 3.016566 5.831956 2.422651 1.445700 13 C 4.036669 2.886880 4.882178 1.403391 2.499969 14 C 2.848277 3.008264 5.879265 2.439416 3.847988 15 C 3.715983 3.810018 5.598589 2.961012 5.058048 16 C 1.737811 4.232019 7.163096 2.934549 4.264952 17 C 1.714949 6.342568 9.528589 4.981528 5.922408 18 C 2.543481 6.357041 8.779958 4.077638 5.341395 19 C 8.189726 11.584495 12.253447 7.984473 9.173469 20 C 3.983259 7.641684 9.478473 4.755268 6.053147 21 C 4.700011 8.732631 10.835065 6.077784 7.046563 22 C 6.074502 9.958734 11.631948 6.965154 7.957441 23 C 6.765346 10.226371 11.213903 6.770573 8.005424 24 C 6.297210 9.317514 9.909061 5.613803 7.145494 25 C 4.981830 7.997578 8.971101 4.475644 6.121687 26 C 5.266550 2.375434 3.626658 2.358708 3.021609 27 C 6.424698 3.624940 2.348326 2.648798 3.667112 28 C 7.594727 4.078909 1.344125 4.034506 4.686435 29 C 7.841750 3.617567 2.352329 4.948076 5.160812 30 C 6.928435 2.343892 3.609727 4.798661 4.721751 31 C 5.608101 1.354903 4.068389 3.687030 3.689116 32 H 7.994288 6.931699 6.843300 4.793953 3.124786 33 H 6.784945 3.429431 5.072205 4.303367 2.136391 34 H 4.107355 4.782619 5.739361 0.977393 3.235259 35 H 2.844260 2.291429 6.230101 3.356929 4.116599 36 H 2.449200 7.253073 10.608339 6.045402 6.846030 37 H 4.424271 8.742955 11.364867 6.579641 7.295925 38 H 6.771314 10.820878 12.680476 7.986251 8.805304 39 H 7.122521 9.757405 9.747649 5.801864 7.474042 40 H 4.925763 7.377886 7.961538 3.627838 5.625435 41 H 6.561855 4.514052 2.590116 2.249199 3.779842 42 H 8.875263 4.505112 2.596590 5.992302 6.130325 43 H 7.369719 2.555279 4.509679 5.768241 5.451838 44 H 4.154731 2.315655 6.152688 3.361341 2.072818 45 H 3.493929 3.843435 6.773107 2.724634 2.043144 46 H 4.209979 4.652466 5.472929 2.626608 5.185005 47 H 3.464777 4.390635 6.573843 3.943764 5.962005 48 H 4.611188 3.469977 4.882251 3.361989 5.264101 6 7 8 9 10 6 N 0.000000 7 N 2.262876 0.000000 8 N 4.441576 6.435657 0.000000 9 N 9.183863 11.271798 7.633103 0.000000 10 C 1.321727 1.358182 5.736824 9.957048 0.000000 11 C 2.203814 1.321808 5.670651 11.346451 2.086681 12 C 2.433195 3.602927 3.376504 10.051520 3.472307 13 C 3.300468 4.419448 2.972270 10.015778 4.295619 14 C 4.609962 5.902244 2.478146 10.052635 5.731078 15 C 5.742538 6.941952 3.172654 10.365051 6.789778 16 C 4.708982 6.432063 1.304747 8.894475 5.982425 17 C 6.024094 8.037136 2.306655 7.760792 7.340247 18 C 5.238472 7.367701 1.378609 6.862937 6.544665 19 C 8.249278 10.395432 6.487260 1.163064 9.107433 20 C 5.628118 7.868431 2.462858 5.393499 6.850917 21 C 6.538035 8.792295 3.732572 4.832375 7.715834 22 C 7.264148 9.515879 4.877799 3.510128 8.333801 23 C 7.193548 9.404993 5.090139 2.592299 8.170819 24 C 6.373750 8.543817 4.252008 3.511433 7.354070 25 C 5.539930 7.737858 2.871016 4.834140 6.654118 26 C 4.033755 4.385133 4.429254 11.351390 4.667873 27 C 4.410493 4.499257 5.185515 11.517955 4.796490 28 C 5.498614 5.081127 6.535059 12.831778 5.648374 29 C 6.191073 5.538904 7.210540 13.923305 6.322352 30 C 5.929508 5.442144 6.691983 13.795940 6.224785 31 C 4.919698 4.885082 5.366957 12.576429 5.447207 32 H 2.100819 2.150900 6.355516 9.658683 1.081856 33 H 3.232641 2.148794 6.166633 12.291544 3.146614 34 H 3.247197 5.033975 1.916719 8.167367 4.388979 35 H 5.086244 6.135696 3.322264 10.948821 6.145619 36 H 6.893208 8.925594 3.350540 7.716916 8.192979 37 H 6.903061 9.111448 4.073280 5.635858 8.104716 38 H 8.093163 10.325016 5.836138 3.492077 9.130512 39 H 6.636707 8.693857 4.891990 3.494868 7.497427 40 H 5.132524 7.224790 2.524713 5.648324 6.224397 41 H 4.199316 4.564561 4.928021 10.709436 4.598695 42 H 7.139651 6.266664 8.283676 14.924781 7.149321 43 H 6.725910 6.112018 7.453351 14.709299 6.993318 44 H 3.260680 3.958118 4.089053 10.982970 4.117751 45 H 2.519289 4.186327 2.765974 9.227461 3.748317 46 H 5.644308 6.975035 2.990951 9.638832 6.676216 47 H 6.640193 7.930156 3.470088 10.544166 7.749321 48 H 6.089314 6.953962 4.179879 11.327721 6.994901 11 12 13 14 15 11 C 0.000000 12 C 2.524565 0.000000 13 C 3.388767 1.554223 0.000000 14 C 4.798777 2.544559 1.566221 0.000000 15 C 5.898196 3.919106 2.563772 1.534438 0.000000 16 C 5.452666 2.969488 2.522874 1.504266 2.481318 17 C 7.212932 4.789296 4.818569 3.915603 4.673143 18 C 6.675768 4.387631 4.271682 3.671104 4.347228 19 C 10.383885 8.973929 8.931726 8.921169 9.263582 20 C 7.392175 5.369034 5.284860 4.934025 5.478672 21 C 8.379491 6.411731 6.530159 6.146769 6.769551 22 C 9.260304 7.492306 7.597159 7.345126 7.885390 23 C 9.265075 7.684522 7.632055 7.544231 7.934375 24 C 8.381324 6.840550 6.600804 6.599562 6.872621 25 C 7.403735 5.641598 5.345208 5.237464 5.562319 26 C 3.317134 2.518118 1.524993 2.537912 2.998431 27 C 3.741886 3.586785 2.534302 3.622929 3.665012 28 C 4.408546 4.728596 3.809564 4.770507 4.656855 29 C 4.714801 5.088783 4.354173 5.125964 5.095360 30 C 4.378861 4.399514 3.851638 4.424460 4.636265 31 C 3.683396 3.113874 2.564737 3.127735 3.616364 32 H 3.131471 4.458968 5.220925 6.634596 7.640522 33 H 1.081069 2.860234 3.594277 4.874963 5.921376 34 H 4.394287 2.661276 1.923745 2.476277 3.072547 35 H 4.912051 2.737923 2.169051 1.093480 2.154570 36 H 8.130964 5.747365 5.877871 4.951786 5.672252 37 H 8.619765 6.563946 6.821759 6.313121 7.047511 38 H 10.096166 8.353171 8.558795 8.276119 8.864132 39 H 8.632775 7.298037 6.942273 7.075436 7.214468 40 H 6.856763 5.154917 4.629077 4.613519 4.790565 41 H 4.029733 3.826516 2.725396 3.862852 3.818092 42 H 5.547663 6.136989 5.438046 6.176697 6.059000 43 H 5.024640 5.080453 4.701003 5.099554 5.348804 44 H 2.722202 1.091211 2.189401 2.814669 4.226143 45 H 3.300997 1.091336 2.177555 2.731171 4.177299 46 H 6.082141 4.225620 2.786890 2.169896 1.092406 47 H 6.849158 4.711692 3.515118 2.171809 1.093040 48 H 5.881392 4.241643 2.830941 2.174930 1.092708 16 17 18 19 20 16 C 0.000000 17 C 2.433321 0.000000 18 C 2.229695 1.371871 0.000000 19 C 7.740755 6.611449 5.699879 0.000000 20 C 3.597256 2.535838 1.469538 4.230436 0.000000 21 C 4.722830 3.029005 2.502969 3.717952 1.403073 22 C 5.979348 4.406671 3.774514 2.452439 2.424829 23 C 6.327855 5.207199 4.270653 1.429236 2.801201 24 C 5.545034 4.944347 3.764555 2.452854 2.425106 25 C 4.161400 3.763885 2.486768 3.718974 1.402459 26 C 3.865336 6.248178 5.757878 10.295889 6.765829 27 C 4.872882 7.237980 6.553768 10.527728 7.370428 28 C 6.127709 8.531068 7.906743 11.862535 8.750321 29 C 6.579260 8.992338 8.555218 12.914396 9.549922 30 C 5.874877 8.222852 7.968383 12.735884 9.099138 31 C 4.533496 6.861066 6.616157 11.495571 7.771082 32 H 6.766657 7.938118 7.054430 8.902620 7.150116 33 H 5.732907 7.627677 7.224645 11.299235 8.088718 34 H 2.431061 4.181524 3.166408 7.104315 3.778837 35 H 2.119283 4.263773 4.332874 9.803785 5.702936 36 H 3.492117 1.080562 2.215685 6.607513 2.940388 37 H 4.829217 2.742009 2.729825 4.583341 2.163138 38 H 6.866913 5.070020 4.648529 2.674750 3.408171 39 H 6.187050 5.883374 4.634019 2.675892 3.408471 40 H 3.783202 4.034593 2.687245 4.593216 2.152228 41 H 4.889330 7.133894 6.273799 9.762190 6.903709 42 H 7.643479 10.059035 9.631591 13.931794 10.620130 43 H 6.520705 8.784624 8.671305 13.631089 9.876851 44 H 3.383721 5.143320 5.012078 9.889188 6.133637 45 H 2.554146 3.924889 3.538964 8.136070 4.485791 46 H 2.767143 4.797979 4.189082 8.574511 5.085190 47 H 2.690779 4.482566 4.395142 9.433940 5.581217 48 H 3.436310 5.707173 5.403770 10.242323 6.526814 21 22 23 24 25 21 C 0.000000 22 C 1.385203 0.000000 23 C 2.411816 1.402741 0.000000 24 C 2.790074 2.427806 1.401745 0.000000 25 C 2.415414 2.790016 2.411793 1.386223 0.000000 26 C 8.038709 9.080449 9.035665 7.927233 6.716378 27 C 8.702538 9.610727 9.366153 8.144282 7.059327 28 C 10.085834 10.994171 10.725087 9.481186 8.420637 29 C 10.849304 11.857318 11.714449 10.524977 9.383036 30 C 10.333156 11.441166 11.461187 10.366247 9.135302 31 C 8.979324 10.111177 10.192694 9.150225 7.887617 32 H 7.922812 8.373477 8.107655 7.346608 6.837493 33 H 9.103547 10.068836 10.130479 9.229346 8.171974 34 H 5.108965 6.003737 5.850936 4.734186 3.541329 35 H 6.804334 8.074432 8.403727 7.546532 6.171366 36 H 2.932348 4.252801 5.275532 5.288162 4.291226 37 H 1.085076 2.133079 3.389864 3.874911 3.403885 38 H 2.147336 1.084662 2.159171 3.410175 3.874649 39 H 3.874843 3.410468 2.158383 1.084778 2.148391 40 H 3.397309 3.874184 3.395171 2.143039 1.084191 41 H 8.253287 9.046858 8.671149 7.397534 6.413877 42 H 11.926508 12.923484 12.751661 11.541544 10.421504 43 H 11.064671 12.224881 12.327787 11.278526 10.014891 44 H 7.098091 8.256948 8.570623 7.793883 6.557343 45 H 5.425989 6.527670 6.827928 6.109313 4.918580 46 H 6.442098 7.429287 7.308231 6.150776 4.920428 47 H 6.779025 7.935147 8.090048 7.124706 5.812736 48 H 7.832579 8.935469 8.935619 7.822562 6.540382 26 27 28 29 30 26 C 0.000000 27 C 1.395911 0.000000 28 C 2.410304 1.386701 0.000000 29 C 2.829280 2.430473 1.386428 0.000000 30 C 2.445868 2.787276 2.383030 1.391386 0.000000 31 C 1.396727 2.380961 2.724299 2.396730 1.385629 32 H 5.638281 5.629418 6.454804 7.218818 7.226486 33 H 3.163251 3.683963 4.097685 4.094870 3.621598 34 H 3.196218 3.611384 4.996522 5.879398 5.636228 35 H 2.765112 4.043005 5.001110 5.058356 4.105296 36 H 7.302314 8.314190 9.602142 10.032830 9.218689 37 H 8.341790 9.146904 10.517373 11.167269 10.526670 38 H 10.058665 10.634535 12.020276 12.854090 12.391835 39 H 8.150270 8.182503 9.465003 10.601112 10.584258 40 H 5.897487 6.123915 7.462368 8.473585 8.317791 41 H 2.147496 1.082750 2.148322 3.405875 3.869937 42 H 3.913246 3.406977 2.148860 1.084163 2.164793 43 H 3.413056 3.871190 3.380956 2.164689 1.084449 44 H 2.742014 3.991975 4.931936 4.989358 4.054720 45 H 3.462761 4.491334 5.717432 6.141308 5.436165 46 H 3.324129 3.653953 4.733636 5.438520 5.221748 47 H 4.007964 4.727080 5.638554 5.958999 5.404779 48 H 2.666615 3.192121 3.927456 4.234303 3.845799 31 32 33 34 35 31 C 0.000000 32 H 6.485873 0.000000 33 H 3.118428 4.162490 0.000000 34 H 4.435591 5.020114 4.971546 0.000000 35 H 2.833861 7.123858 4.783822 3.479599 0.000000 36 H 7.858928 8.741187 8.550630 5.223976 5.207010 37 H 9.149346 8.377485 9.278902 5.637148 6.817705 38 H 11.045729 9.127317 10.908409 7.027134 8.943014 39 H 9.445616 7.402253 9.505453 5.022529 8.084627 40 H 7.129654 6.475930 7.586001 2.757348 5.630160 41 H 3.369531 5.288570 4.240798 3.171407 4.523045 42 H 3.390734 8.002083 4.862032 6.933426 6.065332 43 H 2.136356 8.015596 4.126204 6.557514 4.577486 44 H 2.809097 5.155181 2.682095 3.643057 2.561363 45 H 4.107629 4.597736 3.789299 2.556657 3.021122 46 H 4.247834 7.419810 6.259219 2.651603 3.062893 47 H 4.427761 8.597278 6.840043 3.881777 2.513497 48 H 3.064320 7.889434 5.745012 3.746689 2.475770 36 37 38 39 40 36 H 0.000000 37 H 2.312878 0.000000 38 H 4.712847 2.457189 0.000000 39 H 6.302132 4.959649 4.305822 0.000000 40 H 4.763122 4.300682 4.958828 2.472910 0.000000 41 H 8.210930 8.808427 10.092378 7.334097 5.433722 42 H 11.095614 12.250379 13.925600 11.576192 9.491760 43 H 9.731311 11.175096 13.144388 11.548669 9.238916 44 H 6.034494 7.109513 9.064456 8.308947 6.115153 45 H 4.830489 5.527194 7.346014 6.681115 4.607133 46 H 5.808968 6.878080 8.454571 6.377215 4.041231 47 H 5.372693 6.965359 8.864417 7.543104 5.155834 48 H 6.703283 8.112592 9.924793 8.087693 5.702722 41 42 43 44 45 41 H 0.000000 42 H 4.291289 0.000000 43 H 4.953930 2.522943 0.000000 44 H 4.477063 5.989583 4.533647 0.000000 45 H 4.567109 7.200579 6.087148 1.772236 0.000000 46 H 3.494834 6.393032 6.056474 4.767274 4.408127 47 H 4.896584 6.872471 5.984037 4.909719 4.823197 48 H 3.556775 5.130748 4.542093 4.415795 4.737552 46 47 48 46 H 0.000000 47 H 1.775401 0.000000 48 H 1.774650 1.771091 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2295883 0.0722156 0.0655256 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2349145532 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-53453.chk" B after Tr= 0.000016 0.000004 -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= 40649283. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1116. Iteration 1 A*A^-1 deviation from orthogonality is 2.84D-15 for 3618 3372. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2937. Iteration 1 A^-1*A deviation from orthogonality is 2.81D-15 for 2979 2771. Error on total polarization charges = 0.00935 SCF Done: E(RAPF) = -1794.20712089 A.U. after 3 cycles NFock= 3 Conv=0.79D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000018 0.000000219 0.000000034 2 9 0.000000263 0.000000814 0.000000454 3 9 -0.000000017 0.000000687 0.000000091 4 8 -0.000000033 0.000000060 -0.000000038 5 7 0.000000361 -0.000000154 0.000000584 6 7 0.000000261 -0.000000233 0.000000303 7 7 0.000000734 -0.000000133 0.000000674 8 7 -0.000000103 -0.000000116 -0.000000215 9 7 -0.000000486 -0.000001631 -0.000000903 10 6 0.000000438 -0.000000433 0.000000533 11 6 0.000000434 -0.000000039 0.000000644 12 6 0.000000320 0.000000208 0.000000348 13 6 0.000000048 0.000000281 0.000000134 14 6 -0.000000071 0.000000391 -0.000000011 15 6 -0.000000266 0.000000635 -0.000000201 16 6 -0.000000113 0.000000222 -0.000000007 17 6 -0.000000131 -0.000000116 -0.000000154 18 6 -0.000000131 -0.000000176 -0.000000270 19 6 -0.000000192 -0.000001521 -0.000000577 20 6 -0.000000218 -0.000000550 -0.000000410 21 6 -0.000000201 -0.000000760 -0.000000380 22 6 -0.000000410 -0.000000992 -0.000000449 23 6 -0.000000365 -0.000001104 -0.000000678 24 6 -0.000000320 -0.000000890 -0.000000747 25 6 -0.000000357 -0.000000578 -0.000000522 26 6 0.000000092 0.000000526 0.000000192 27 6 -0.000000008 0.000000496 0.000000155 28 6 0.000000042 0.000000737 0.000000153 29 6 0.000000143 0.000000963 0.000000360 30 6 0.000000187 0.000000994 0.000000499 31 6 0.000000187 0.000000772 0.000000344 32 1 0.000000484 -0.000000627 0.000000496 33 1 0.000000513 0.000000307 0.000000677 34 1 -0.000000051 -0.000000074 -0.000000108 35 1 0.000000036 0.000000593 0.000000155 36 1 -0.000000143 -0.000000193 -0.000000196 37 1 -0.000000108 -0.000000744 -0.000000269 38 1 -0.000000225 -0.000001235 -0.000000482 39 1 -0.000000385 -0.000000964 -0.000000712 40 1 -0.000000293 -0.000000452 -0.000000470 41 1 -0.000000058 0.000000307 -0.000000003 42 1 0.000000157 0.000001140 0.000000401 43 1 0.000000289 0.000001186 0.000000570 44 1 0.000000350 0.000000296 0.000000529 45 1 0.000000245 -0.000000040 0.000000267 46 1 -0.000000325 0.000000443 -0.000000336 47 1 -0.000000324 0.000000696 -0.000000296 48 1 -0.000000236 0.000000783 -0.000000161 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001631 RMS 0.000000497 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000227 RMS 0.000000042 Search for a local minimum. Step number 42 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 42 DE= -3.18D-11 DEPred=-6.93D-12 R= 4.59D+00 Trust test= 4.59D+00 RLast= 6.45D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 0 0 -1 0 0 -1 ITU= 0 0 0 0 0 0 0 0 0 1 0 0 1 1 -1 1 -1 1 -1 -1 ITU= 1 0 Eigenvalues --- 0.00212 0.00249 0.00310 0.00390 0.00552 Eigenvalues --- 0.00798 0.00936 0.01245 0.01419 0.01628 Eigenvalues --- 0.01794 0.01906 0.02047 0.02067 0.02072 Eigenvalues --- 0.02129 0.02139 0.02163 0.02176 0.02184 Eigenvalues --- 0.02190 0.02202 0.02212 0.02225 0.02230 Eigenvalues --- 0.02237 0.02255 0.02267 0.02297 0.02406 Eigenvalues --- 0.02450 0.02489 0.03106 0.04548 0.04664 Eigenvalues --- 0.04862 0.05086 0.05471 0.05545 0.05580 Eigenvalues --- 0.05819 0.05991 0.06075 0.06693 0.07120 Eigenvalues --- 0.07370 0.08470 0.08570 0.09798 0.12569 Eigenvalues --- 0.15032 0.15485 0.15793 0.15883 0.15941 Eigenvalues --- 0.15996 0.16000 0.16002 0.16006 0.16015 Eigenvalues --- 0.16022 0.16090 0.16151 0.16890 0.18452 Eigenvalues --- 0.18927 0.19249 0.20624 0.21992 0.22056 Eigenvalues --- 0.22225 0.22860 0.22954 0.23351 0.23789 Eigenvalues --- 0.24036 0.24647 0.24670 0.24802 0.24966 Eigenvalues --- 0.25062 0.25135 0.25808 0.25946 0.26808 Eigenvalues --- 0.27275 0.28160 0.29310 0.29456 0.30925 Eigenvalues --- 0.32092 0.33579 0.34448 0.34485 0.34535 Eigenvalues --- 0.34615 0.34686 0.34813 0.34891 0.35340 Eigenvalues --- 0.35414 0.35450 0.35463 0.35495 0.35523 Eigenvalues --- 0.35688 0.35927 0.35970 0.36437 0.36889 Eigenvalues --- 0.39397 0.40519 0.41079 0.41925 0.42302 Eigenvalues --- 0.42856 0.43867 0.45362 0.45492 0.46561 Eigenvalues --- 0.46690 0.46803 0.46973 0.47529 0.47532 Eigenvalues --- 0.47987 0.48570 0.49558 0.50929 0.51540 Eigenvalues --- 0.52218 0.53592 0.54196 0.56103 0.59206 Eigenvalues --- 0.63145 0.67619 1.26096 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 42 41 40 39 38 37 36 35 34 33 RFO step: Lambda=-3.46338085D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.12087373D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002703 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28399 0.00000 0.00000 -0.00000 -0.00000 3.28399 R2 3.24078 -0.00000 0.00000 -0.00000 -0.00000 3.24078 R3 2.56040 -0.00000 0.00000 -0.00000 -0.00000 2.56039 R4 2.54003 0.00000 0.00000 -0.00000 -0.00000 2.54003 R5 2.65202 0.00000 0.00000 0.00000 0.00000 2.65202 R6 1.84701 0.00000 0.00000 -0.00000 -0.00000 1.84701 R7 2.55187 -0.00000 0.00000 -0.00000 -0.00000 2.55187 R8 2.54375 0.00000 0.00000 0.00000 0.00000 2.54375 R9 2.73198 -0.00000 0.00000 0.00000 0.00000 2.73198 R10 2.49770 -0.00000 0.00000 0.00000 0.00000 2.49770 R11 2.56659 -0.00000 0.00000 -0.00000 -0.00000 2.56659 R12 2.49785 0.00000 0.00000 0.00000 0.00000 2.49786 R13 2.46561 -0.00000 0.00000 0.00000 0.00000 2.46561 R14 2.60519 -0.00000 0.00000 -0.00000 -0.00000 2.60519 R15 2.19787 -0.00000 0.00000 0.00000 0.00000 2.19787 R16 2.04441 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2.65026 R35 2.61765 0.00000 0.00000 -0.00000 -0.00000 2.61765 R36 2.05050 -0.00000 0.00000 -0.00000 -0.00000 2.05050 R37 2.65080 0.00000 0.00000 0.00000 0.00000 2.65080 R38 2.04971 0.00000 0.00000 0.00000 0.00000 2.04971 R39 2.64891 0.00000 0.00000 0.00000 0.00000 2.64891 R40 2.61958 0.00000 0.00000 0.00000 0.00000 2.61958 R41 2.04993 0.00000 0.00000 0.00000 0.00000 2.04993 R42 2.04882 -0.00000 0.00000 -0.00000 -0.00000 2.04882 R43 2.63789 -0.00000 0.00000 -0.00000 -0.00000 2.63789 R44 2.63943 0.00000 0.00000 -0.00000 -0.00000 2.63943 R45 2.62049 0.00000 0.00000 0.00000 0.00000 2.62049 R46 2.04610 0.00000 0.00000 0.00000 0.00000 2.04610 R47 2.61997 -0.00000 0.00000 0.00000 0.00000 2.61997 R48 2.62934 0.00000 0.00000 0.00000 0.00000 2.62934 R49 2.04877 0.00000 0.00000 0.00000 0.00000 2.04877 R50 2.61846 -0.00000 0.00000 -0.00000 -0.00000 2.61846 R51 2.04931 0.00000 0.00000 -0.00000 -0.00000 2.04931 A1 1.56409 0.00000 0.00000 0.00000 0.00000 1.56409 A2 1.85758 0.00000 0.00000 0.00000 0.00000 1.85758 A3 1.91338 -0.00000 0.00000 -0.00000 -0.00000 1.91338 A4 2.11061 -0.00000 0.00000 -0.00000 -0.00000 2.11061 A5 2.25878 0.00000 0.00000 0.00000 0.00000 2.25878 A6 1.78733 0.00000 0.00000 0.00000 0.00000 1.78734 A7 1.78476 -0.00000 0.00000 -0.00000 -0.00000 1.78476 A8 1.96107 -0.00000 0.00000 -0.00000 -0.00000 1.96107 A9 2.01072 0.00000 0.00000 -0.00000 -0.00000 2.01072 A10 2.12132 0.00000 0.00000 -0.00000 -0.00000 2.12132 A11 2.15113 -0.00000 0.00000 0.00000 0.00000 2.15113 A12 1.92858 0.00000 0.00000 -0.00000 -0.00000 1.92858 A13 2.14607 0.00000 0.00000 0.00000 0.00000 2.14607 A14 2.20848 -0.00000 0.00000 0.00000 0.00000 2.20848 A15 1.96939 -0.00000 0.00000 -0.00000 -0.00000 1.96939 A16 1.89858 0.00000 0.00000 0.00000 0.00000 1.89858 A17 1.85784 0.00000 0.00000 -0.00000 -0.00000 1.85784 A18 1.92835 0.00000 0.00000 0.00000 0.00000 1.92835 A19 1.91199 0.00000 0.00000 -0.00000 -0.00000 1.91199 A20 1.89515 -0.00000 0.00000 0.00000 0.00000 1.89515 A21 1.91794 -0.00000 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0.00106 -0.00000 0.00000 0.00000 0.00000 0.00106 D121 3.13882 0.00000 0.00000 0.00000 0.00000 3.13882 D122 -0.00061 0.00000 0.00000 0.00000 0.00000 -0.00061 D123 -0.00349 -0.00000 0.00000 0.00000 0.00000 -0.00349 D124 3.14026 0.00000 0.00000 0.00000 0.00000 3.14026 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000160 0.000006 NO RMS Displacement 0.000027 0.000004 NO Predicted change in Energy=-1.464078D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965006 7.977805 6.696180 2 9 0 -2.000555 10.814039 2.790447 3 9 0 2.384583 9.355864 -0.047436 4 8 0 1.084285 8.430113 4.473325 5 7 0 1.112238 11.209732 5.093613 6 7 0 2.117104 10.937283 5.953600 7 7 0 2.694616 12.634656 4.573016 8 7 0 -0.488044 7.380435 6.491701 9 7 0 3.764726 4.202468 11.976111 10 6 0 3.038857 11.816496 5.601010 11 6 0 1.474436 12.219233 4.280166 12 6 0 -0.110568 10.438706 5.111381 13 6 0 -0.054000 9.196430 4.179093 14 6 0 -1.351653 8.342122 4.377334 15 6 0 -1.365910 7.116382 3.454372 16 6 0 -1.473551 7.894176 5.808174 17 6 0 -2.183211 7.277918 8.052647 18 6 0 -0.863215 7.031637 7.771604 19 6 0 2.980870 4.684905 11.265097 20 6 0 0.124511 6.436285 8.682370 21 6 0 -0.109852 6.366542 10.063972 22 6 0 0.820451 5.791081 10.913777 23 6 0 2.016714 5.277022 10.391875 24 6 0 2.266440 5.348614 9.014413 25 6 0 1.326456 5.923459 8.173225 26 6 0 0.067771 9.647530 2.727444 27 6 0 1.184451 9.289979 1.969982 28 6 0 1.297006 9.716441 0.655296 29 6 0 0.330560 10.498853 0.042110 30 6 0 -0.788114 10.862853 0.785095 31 6 0 -0.898401 10.436320 2.098820 32 1 0 3.991812 11.872388 6.110091 33 1 0 0.826407 12.616653 3.511514 34 1 0 0.907645 7.989450 5.327673 35 1 0 -2.211413 8.975234 4.141371 36 1 0 -2.733406 7.070018 8.959112 37 1 0 -1.019853 6.780916 10.485375 38 1 0 0.631551 5.744477 11.980846 39 1 0 3.191786 4.951565 8.610891 40 1 0 1.515281 5.972397 7.106726 41 1 0 1.959301 8.679496 2.416374 42 1 0 0.452546 10.813411 -0.988220 43 1 0 -1.576571 11.472910 0.358250 44 1 0 -0.940307 11.089433 4.830616 45 1 0 -0.256498 10.114583 6.143205 46 1 0 -0.483929 6.497379 3.634080 47 1 0 -2.259255 6.513447 3.636414 48 1 0 -1.368449 7.423872 2.405823 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.922310 0.000000 3 F 8.717426 5.423033 0.000000 4 O 4.641382 4.246342 4.794275 0.000000 5 N 5.444032 3.892381 5.611246 2.848126 0.000000 6 N 5.927713 5.193827 6.211671 3.089309 1.350393 7 N 7.630558 5.341988 5.674079 4.503475 2.192111 8 N 2.556170 5.270352 7.410440 2.765481 4.379391 9 N 9.349874 12.701487 13.154010 9.019399 10.173800 10 C 7.209806 5.856608 6.195783 4.069350 2.082660 11 C 6.598142 4.033534 5.268339 3.814048 1.346097 12 C 4.088452 3.016565 5.831957 2.422651 1.445700 13 C 4.036673 2.886880 4.882178 1.403391 2.499968 14 C 2.848276 3.008265 5.879263 2.439416 3.847987 15 C 3.715976 3.810018 5.598583 2.961015 5.058047 16 C 1.737810 4.232022 7.163094 2.934549 4.264952 17 C 1.714949 6.342576 9.528586 4.981529 5.922417 18 C 2.543481 6.357046 8.779955 4.077638 5.341397 19 C 8.189727 11.584497 12.253441 7.984472 9.173459 20 C 3.983259 7.641688 9.478469 4.755268 6.053145 21 C 4.700010 8.732649 10.835074 6.077797 7.046591 22 C 6.074502 9.958748 11.631955 6.965165 7.957463 23 C 6.765348 10.226374 11.213898 6.770572 8.005417 24 C 6.297212 9.317504 9.909043 5.613788 7.145457 25 C 4.981832 7.997567 8.971082 4.475626 6.121649 26 C 5.266553 2.375434 3.626658 2.358708 3.021612 27 C 6.424698 3.624940 2.348326 2.648797 3.667115 28 C 7.594727 4.078909 1.344125 4.034506 4.686440 29 C 7.841752 3.617567 2.352329 4.948075 5.160819 30 C 6.928440 2.343892 3.609727 4.798660 4.721757 31 C 5.608107 1.354903 4.068389 3.687029 3.689122 32 H 7.994285 6.931710 6.843334 4.793952 3.124786 33 H 6.784970 3.429442 5.072158 4.303336 2.136391 34 H 4.107356 4.782619 5.739359 0.977393 3.235252 35 H 2.844260 2.291432 6.230102 3.356930 4.116601 36 H 2.449199 7.253081 10.608337 6.045404 6.846041 37 H 4.424270 8.742984 11.364887 6.579665 7.295979 38 H 6.771312 10.820900 12.680490 7.986269 8.805342 39 H 7.122523 9.757386 9.747619 5.801837 7.473983 40 H 4.925767 7.377863 7.961506 3.627799 5.625366 41 H 6.561853 4.514052 2.590116 2.249198 3.779844 42 H 8.875265 4.505112 2.596591 5.992301 6.130332 43 H 7.369726 2.555279 4.509679 5.768241 5.451846 44 H 4.154752 2.315654 6.152686 3.361341 2.072820 45 H 3.493940 3.843431 6.773109 2.724635 2.043143 46 H 4.209971 4.652465 5.472921 2.626611 5.185003 47 H 3.464765 4.390636 6.573837 3.943766 5.962004 48 H 4.611182 3.469975 4.882246 3.361992 5.264101 6 7 8 9 10 6 N 0.000000 7 N 2.262875 0.000000 8 N 4.441567 6.435644 0.000000 9 N 9.183847 11.271767 7.633104 0.000000 10 C 1.321727 1.358182 5.736810 9.957018 0.000000 11 C 2.203814 1.321808 5.670642 11.346432 2.086681 12 C 2.433194 3.602928 3.376506 10.051522 3.472307 13 C 3.300475 4.419442 2.972270 10.015778 4.295620 14 C 4.609962 5.902240 2.478147 10.052636 5.731076 15 C 5.742544 6.941943 3.172655 10.365055 6.789778 16 C 4.708976 6.432059 1.304747 8.894476 5.982419 17 C 6.024091 8.037144 2.306654 7.760794 7.340246 18 C 5.238464 7.367696 1.378609 6.862938 6.544655 19 C 8.249262 10.395404 6.487261 1.163064 9.107405 20 C 5.628108 7.868420 2.462858 5.393499 6.850902 21 C 6.538055 8.792320 3.732576 4.832375 7.715853 22 C 7.264163 9.515895 4.877802 3.510128 8.333812 23 C 7.193534 9.404969 5.090139 2.592299 8.170794 24 C 6.373704 8.543755 4.252006 3.511434 7.354009 25 C 5.539883 7.737799 2.871012 4.834140 6.654058 26 C 4.033771 4.385131 4.429253 11.351388 4.667884 27 C 4.410517 4.499249 5.185513 11.517951 4.796506 28 C 5.498640 5.081124 6.535056 12.831773 5.648395 29 C 6.191096 5.538910 7.210538 13.923302 6.322374 30 C 5.929525 5.442154 6.691983 13.795939 6.224803 31 C 4.919711 4.885089 5.366957 12.576428 5.447221 32 H 2.100819 2.150900 6.355499 9.658645 1.081856 33 H 3.232641 2.148794 6.166626 12.291527 3.146614 34 H 3.247198 5.033956 1.916718 8.167366 4.388969 35 H 5.086243 6.135700 3.322264 10.948822 6.145620 36 H 6.893206 8.925606 3.350541 7.716920 8.192979 37 H 6.903106 9.111506 4.073288 5.635857 8.104764 38 H 8.093195 10.325054 5.836143 3.492077 9.130544 39 H 6.636638 8.693762 4.891985 3.494869 7.497336 40 H 5.132445 7.224695 2.524705 5.648324 6.224303 41 H 4.199341 4.564546 4.928017 10.709431 4.598707 42 H 7.139675 6.266671 8.283674 14.924778 7.149345 43 H 6.725925 6.112033 7.453352 14.709299 6.993337 44 H 3.260676 3.958124 4.089060 10.982975 4.117751 45 H 2.519280 4.186327 2.765977 9.227466 3.748312 46 H 5.644315 6.975021 2.990953 9.638836 6.676214 47 H 6.640196 7.930149 3.470090 10.544170 7.749320 48 H 6.089323 6.953955 4.179881 11.327725 6.994906 11 12 13 14 15 11 C 0.000000 12 C 2.524566 0.000000 13 C 3.388757 1.554224 0.000000 14 C 4.798773 2.544560 1.566220 0.000000 15 C 5.898185 3.919107 2.563772 1.534438 0.000000 16 C 5.452665 2.969492 2.522875 1.504267 2.481317 17 C 7.212947 4.789309 4.818573 3.915603 4.673137 18 C 6.675770 4.387640 4.271684 3.671104 4.347226 19 C 10.383867 8.973931 8.931726 8.921170 9.263585 20 C 7.392170 5.369041 5.284862 4.934025 5.478672 21 C 8.379521 6.411761 6.530174 6.146774 6.769546 22 C 9.260325 7.492330 7.597172 7.345130 7.885386 23 C 9.265061 7.684526 7.632056 7.544232 7.934377 24 C 8.381275 6.840531 6.600791 6.599560 6.872629 25 C 7.403687 5.641577 5.345193 5.237460 5.562327 26 C 3.317124 2.518118 1.524993 2.537911 2.998428 27 C 3.741867 3.586786 2.534301 3.622927 3.665007 28 C 4.408530 4.728597 3.809564 4.770505 4.656850 29 C 4.714794 5.088783 4.354173 5.125963 5.095355 30 C 4.378861 4.399513 3.851638 4.424460 4.636262 31 C 3.683396 3.113873 2.564737 3.127736 3.616362 32 H 3.131471 4.458967 5.220929 6.634595 7.640525 33 H 1.081069 2.860236 3.594260 4.874958 5.921359 34 H 4.394268 2.661277 1.923745 2.476277 3.072549 35 H 4.912055 2.737923 2.169051 1.093480 2.154570 36 H 8.130983 5.747379 5.877875 4.951785 5.672244 37 H 8.619825 6.563996 6.821786 6.313130 7.047503 38 H 10.096207 8.353208 8.558814 8.276125 8.864126 39 H 8.632698 7.298002 6.942250 7.075431 7.214480 40 H 6.856681 5.154872 4.629046 4.613511 4.790580 41 H 4.029709 3.826518 2.725396 3.862849 3.818088 42 H 5.547657 6.136989 5.438046 6.176696 6.058995 43 H 5.024646 5.080452 4.701003 5.099555 5.348801 44 H 2.722211 1.091211 2.189402 2.814674 4.226147 45 H 3.301000 1.091335 2.177555 2.731169 4.177299 46 H 6.082124 4.225621 2.786890 2.169896 1.092406 47 H 6.849151 4.711693 3.515117 2.171809 1.093040 48 H 5.881382 4.241643 2.830941 2.174930 1.092708 16 17 18 19 20 16 C 0.000000 17 C 2.433321 0.000000 18 C 2.229695 1.371871 0.000000 19 C 7.740755 6.611451 5.699880 0.000000 20 C 3.597256 2.535839 1.469538 4.230437 0.000000 21 C 4.722833 3.029002 2.502970 3.717952 1.403073 22 C 5.979351 4.406669 3.774515 2.452440 2.424829 23 C 6.327856 5.207201 4.270654 1.429236 2.801202 24 C 5.545033 4.944350 3.764556 2.452855 2.425106 25 C 4.161398 3.763889 2.486768 3.718974 1.402459 26 C 3.865336 6.248181 5.757879 10.295888 6.765830 27 C 4.872880 7.237980 6.553766 10.527724 7.370427 28 C 6.127707 8.531068 7.906742 11.862531 8.750319 29 C 6.579259 8.992339 8.555218 12.914393 9.549921 30 C 5.874878 8.222857 7.968385 12.735883 9.099139 31 C 4.533498 6.861071 6.616160 11.495571 7.771085 32 H 6.766648 7.938110 7.054415 8.902583 7.150094 33 H 5.732909 7.627699 7.224652 11.299221 8.088718 34 H 2.431060 4.181525 3.166409 7.104314 3.778837 35 H 2.119283 4.263773 4.332874 9.803785 5.702936 36 H 3.492116 1.080562 2.215686 6.607517 2.940390 37 H 4.829223 2.742002 2.729826 4.583341 2.163138 38 H 6.866916 5.070017 4.648529 2.674751 3.408171 39 H 6.187047 5.883379 4.634019 2.675892 3.408471 40 H 3.783198 4.034600 2.687246 4.593216 2.152228 41 H 4.889326 7.133891 6.273796 9.762185 6.903706 42 H 7.643478 10.059036 9.631591 13.931790 10.620129 43 H 6.520707 8.784629 8.671308 13.631089 9.876853 44 H 3.383731 5.143340 5.012091 9.889194 6.133648 45 H 2.554148 3.924903 3.538974 8.136076 4.485800 46 H 2.767143 4.797972 4.189080 8.574515 5.085190 47 H 2.690778 4.482557 4.395139 9.433943 5.581216 48 H 3.436310 5.707168 5.403768 10.242326 6.526814 21 22 23 24 25 21 C 0.000000 22 C 1.385203 0.000000 23 C 2.411816 1.402741 0.000000 24 C 2.790074 2.427806 1.401745 0.000000 25 C 2.415414 2.790016 2.411793 1.386223 0.000000 26 C 8.038723 9.080461 9.035664 7.927219 6.716363 27 C 8.702549 9.610736 9.366150 8.144266 7.059309 28 C 10.085844 10.994180 10.725083 9.481169 8.420621 29 C 10.849316 11.857328 11.714447 10.524962 9.383020 30 C 10.333170 11.441178 11.461186 10.366234 9.135288 31 C 8.979340 10.111190 10.192694 9.150213 7.887604 32 H 7.922825 8.373483 8.107622 7.346538 6.837427 33 H 9.103580 10.068861 10.130468 9.229301 8.171931 34 H 5.108977 6.003747 5.850935 4.734173 3.541312 35 H 6.804340 8.074436 8.403728 7.546528 6.171362 36 H 2.932342 4.252798 5.275536 5.288170 4.291234 37 H 1.085076 2.133078 3.389864 3.874911 3.403885 38 H 2.147335 1.084662 2.159171 3.410175 3.874649 39 H 3.874843 3.410468 2.158384 1.084778 2.148391 40 H 3.397309 3.874184 3.395171 2.143039 1.084191 41 H 8.253296 9.046865 8.671144 7.397515 6.413858 42 H 11.926520 12.923493 12.751659 11.541529 10.421489 43 H 11.064686 12.224894 12.327788 11.278515 10.014879 44 H 7.098124 8.256976 8.570630 7.793869 6.557328 45 H 5.426023 6.527698 6.827934 6.109297 4.918561 46 H 6.442092 7.429283 7.308234 6.150786 4.920438 47 H 6.779013 7.935138 8.090051 7.124720 5.812751 48 H 7.832576 8.935467 8.935621 7.822569 6.540389 26 27 28 29 30 26 C 0.000000 27 C 1.395910 0.000000 28 C 2.410304 1.386701 0.000000 29 C 2.829280 2.430473 1.386428 0.000000 30 C 2.445868 2.787276 2.383030 1.391386 0.000000 31 C 1.396727 2.380961 2.724299 2.396730 1.385629 32 H 5.638297 5.629441 6.454834 7.218847 7.226510 33 H 3.163224 3.683921 4.097643 4.094838 3.621582 34 H 3.196218 3.611383 4.996520 5.879397 5.636227 35 H 2.765113 4.043005 5.001111 5.058357 4.105298 36 H 7.302317 8.314190 9.602142 10.032831 9.218693 37 H 8.341816 9.146926 10.517395 11.167293 10.526696 38 H 10.058684 10.634551 12.020292 12.854108 12.391855 39 H 8.150246 8.182475 9.464975 10.601086 10.584234 40 H 5.897457 6.123882 7.462337 8.473557 8.317765 41 H 2.147496 1.082750 2.148322 3.405875 3.869937 42 H 3.913246 3.406977 2.148860 1.084163 2.164793 43 H 3.413056 3.871190 3.380956 2.164689 1.084449 44 H 2.742013 3.991974 4.931934 4.989356 4.054718 45 H 3.462761 4.491335 5.717433 6.141307 5.436163 46 H 3.324126 3.653947 4.733630 5.438514 5.221744 47 H 4.007962 4.727076 5.638549 5.958995 5.404777 48 H 2.666613 3.192118 3.927451 4.234298 3.845795 31 32 33 34 35 31 C 0.000000 32 H 6.485890 0.000000 33 H 3.118416 4.162490 0.000000 34 H 4.435591 5.020106 4.971523 0.000000 35 H 2.833864 7.123859 4.783827 3.479599 0.000000 36 H 7.858933 8.741180 8.550658 5.223978 5.207010 37 H 9.149373 8.377528 9.278968 5.637170 6.817715 38 H 11.045749 9.127344 10.908454 7.027150 8.943020 39 H 9.445594 7.402150 9.505380 5.022506 8.084621 40 H 7.129628 6.475830 7.585924 2.757309 5.630152 41 H 3.369531 5.288592 4.240753 3.171405 4.523045 42 H 3.390734 8.002116 4.862002 6.933425 6.065334 43 H 2.136356 8.015619 4.126200 6.557514 4.577489 44 H 2.809095 5.155180 2.682109 3.643060 2.561368 45 H 4.107627 4.597729 3.789306 2.556660 3.021117 46 H 4.247831 7.419812 6.259195 2.651605 3.062893 47 H 4.427760 8.597277 6.840032 3.881778 2.513497 48 H 3.064317 7.889442 5.744991 3.746691 2.475770 36 37 38 39 40 36 H 0.000000 37 H 2.312860 0.000000 38 H 4.712841 2.457188 0.000000 39 H 6.302142 4.959649 4.305822 0.000000 40 H 4.763133 4.300683 4.958828 2.472909 0.000000 41 H 8.210928 8.808447 10.092392 7.334067 5.433686 42 H 11.095616 12.250402 13.925617 11.576166 9.491732 43 H 9.731317 11.175124 13.144408 11.548647 9.238891 44 H 6.034515 7.109567 9.064496 8.308917 6.115117 45 H 4.830504 5.527249 7.346054 6.681085 4.607090 46 H 5.808960 6.878070 8.454564 6.377230 4.041251 47 H 5.372681 6.965337 8.864402 7.543126 5.155863 48 H 6.703276 8.112587 9.924789 8.087702 5.702733 41 42 43 44 45 41 H 0.000000 42 H 4.291289 0.000000 43 H 4.953930 2.522942 0.000000 44 H 4.477062 5.989581 4.533645 0.000000 45 H 4.567112 7.200579 6.087146 1.772236 0.000000 46 H 3.494827 6.393026 6.056471 4.767278 4.408128 47 H 4.896579 6.872467 5.984036 4.909724 4.823196 48 H 3.556772 5.130743 4.542089 4.415797 4.737551 46 47 48 46 H 0.000000 47 H 1.775401 0.000000 48 H 1.774650 1.771091 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2295882 0.0722157 0.0655256 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2350921636 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-53453.chk" B after Tr= -0.000025 -0.000006 0.000010 Rot= 1.000000 0.000000 -0.000000 0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40649283. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 252. Iteration 1 A*A^-1 deviation from orthogonality is 2.27D-15 for 1350 735. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 252. Iteration 1 A^-1*A deviation from orthogonality is 3.22D-15 for 1614 1397. Error on total polarization charges = 0.00935 SCF Done: E(RAPF) = -1794.20712089 A.U. after 4 cycles NFock= 4 Conv=0.36D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000070 0.000000234 0.000000065 2 9 0.000000253 0.000000800 0.000000475 3 9 -0.000000033 0.000000716 0.000000079 4 8 0.000000022 0.000000063 -0.000000280 5 7 0.000000210 0.000000050 0.000000343 6 7 0.000000578 -0.000000408 0.000000575 7 7 0.000000355 -0.000000221 0.000000678 8 7 -0.000000236 0.000000051 -0.000000259 9 7 -0.000000495 -0.000001621 -0.000000915 10 6 0.000000473 -0.000000444 0.000000429 11 6 0.000000630 0.000000138 0.000000689 12 6 0.000000316 -0.000000051 0.000000287 13 6 0.000000128 0.000000456 0.000000149 14 6 -0.000000002 0.000000319 0.000000033 15 6 -0.000000265 0.000000591 -0.000000172 16 6 0.000000005 0.000000111 -0.000000143 17 6 -0.000000114 -0.000000020 -0.000000262 18 6 -0.000000189 -0.000000401 0.000000006 19 6 -0.000000365 -0.000001435 -0.000000733 20 6 -0.000000190 -0.000000518 -0.000000349 21 6 -0.000000184 -0.000000760 -0.000000495 22 6 -0.000000096 -0.000001078 -0.000000580 23 6 -0.000000414 -0.000001085 -0.000000585 24 6 -0.000000457 -0.000000888 -0.000000615 25 6 -0.000000261 -0.000000647 -0.000000421 26 6 0.000000138 0.000000510 0.000000203 27 6 0.000000092 0.000000481 0.000000055 28 6 -0.000000040 0.000000721 0.000000239 29 6 0.000000210 0.000000982 0.000000329 30 6 0.000000236 0.000000984 0.000000428 31 6 0.000000064 0.000000828 0.000000336 32 1 0.000000474 -0.000000630 0.000000497 33 1 0.000000534 0.000000276 0.000000749 34 1 -0.000000169 -0.000000114 0.000000141 35 1 0.000000040 0.000000666 0.000000133 36 1 -0.000000071 -0.000000210 -0.000000156 37 1 -0.000000120 -0.000000676 -0.000000263 38 1 -0.000000208 -0.000001199 -0.000000501 39 1 -0.000000433 -0.000000990 -0.000000694 40 1 -0.000000331 -0.000000490 -0.000000507 41 1 -0.000000080 0.000000340 -0.000000009 42 1 0.000000158 0.000001128 0.000000424 43 1 0.000000268 0.000001185 0.000000584 44 1 0.000000330 0.000000305 0.000000429 45 1 0.000000214 0.000000003 0.000000381 46 1 -0.000000331 0.000000466 -0.000000344 47 1 -0.000000342 0.000000679 -0.000000299 48 1 -0.000000233 0.000000801 -0.000000155 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001621 RMS 0.000000501 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000261 RMS 0.000000051 Search for a local minimum. Step number 43 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 43 DE= 4.55D-13 DEPred=-1.46D-11 R=-3.11D-02 Trust test=-3.11D-02 RLast= 9.17D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 0 0 -1 0 0 ITU= -1 0 0 0 0 0 0 0 0 0 1 0 0 1 1 -1 1 -1 1 -1 ITU= -1 1 0 Eigenvalues --- 0.00213 0.00265 0.00298 0.00398 0.00489 Eigenvalues --- 0.00808 0.00944 0.01273 0.01411 0.01629 Eigenvalues --- 0.01794 0.01909 0.02048 0.02067 0.02072 Eigenvalues --- 0.02129 0.02141 0.02162 0.02175 0.02185 Eigenvalues --- 0.02190 0.02202 0.02212 0.02226 0.02231 Eigenvalues --- 0.02238 0.02255 0.02267 0.02300 0.02409 Eigenvalues --- 0.02451 0.02491 0.03105 0.04568 0.04658 Eigenvalues --- 0.04870 0.05092 0.05467 0.05550 0.05581 Eigenvalues --- 0.05782 0.06018 0.06076 0.06694 0.07109 Eigenvalues --- 0.07379 0.08470 0.08600 0.09808 0.12556 Eigenvalues --- 0.14981 0.15460 0.15833 0.15899 0.15941 Eigenvalues --- 0.15996 0.16000 0.16002 0.16007 0.16015 Eigenvalues --- 0.16022 0.16098 0.16141 0.16875 0.18547 Eigenvalues --- 0.19012 0.19239 0.20604 0.22031 0.22042 Eigenvalues --- 0.22383 0.22862 0.22936 0.23336 0.23777 Eigenvalues --- 0.24030 0.24662 0.24670 0.24795 0.24964 Eigenvalues --- 0.25055 0.25139 0.25808 0.25991 0.26773 Eigenvalues --- 0.27251 0.28151 0.29304 0.29429 0.30921 Eigenvalues --- 0.32113 0.33574 0.34449 0.34488 0.34535 Eigenvalues --- 0.34635 0.34684 0.34813 0.34856 0.35341 Eigenvalues --- 0.35415 0.35451 0.35463 0.35495 0.35522 Eigenvalues --- 0.35688 0.35922 0.35969 0.36434 0.36909 Eigenvalues --- 0.39417 0.40544 0.41000 0.41923 0.42313 Eigenvalues --- 0.42867 0.43951 0.45364 0.45618 0.46592 Eigenvalues --- 0.46735 0.46819 0.46970 0.47510 0.47526 Eigenvalues --- 0.47986 0.48597 0.49445 0.51121 0.51535 Eigenvalues --- 0.52310 0.53624 0.54197 0.56083 0.59168 Eigenvalues --- 0.63087 0.67613 1.26137 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 43 42 41 40 39 38 37 36 35 34 RFO step: Lambda=-4.31350128D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.13451777D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002894 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28399 0.00000 0.00000 0.00000 0.00000 3.28399 R2 3.24078 -0.00000 0.00000 0.00000 0.00000 3.24078 R3 2.56039 0.00000 0.00000 0.00000 0.00000 2.56040 R4 2.54003 -0.00000 0.00000 0.00000 0.00000 2.54003 R5 2.65202 0.00000 0.00000 -0.00000 -0.00000 2.65202 R6 1.84701 0.00000 0.00000 0.00000 0.00000 1.84701 R7 2.55187 0.00000 0.00000 0.00000 0.00000 2.55187 R8 2.54375 -0.00000 0.00000 -0.00000 -0.00000 2.54375 R9 2.73198 0.00000 0.00000 -0.00000 -0.00000 2.73198 R10 2.49770 -0.00000 0.00000 -0.00000 -0.00000 2.49770 R11 2.56659 -0.00000 0.00000 0.00000 0.00000 2.56659 R12 2.49786 -0.00000 0.00000 -0.00000 -0.00000 2.49785 R13 2.46561 -0.00000 0.00000 -0.00000 -0.00000 2.46561 R14 2.60519 0.00000 0.00000 0.00000 0.00000 2.60519 R15 2.19787 -0.00000 0.00000 -0.00000 -0.00000 2.19787 R16 2.04441 -0.00000 0.00000 -0.00000 -0.00000 2.04441 R17 2.04293 -0.00000 0.00000 0.00000 0.00000 2.04293 R18 2.93706 -0.00000 0.00000 -0.00000 -0.00000 2.93706 R19 2.06209 0.00000 0.00000 0.00000 0.00000 2.06209 R20 2.06233 0.00000 0.00000 0.00000 0.00000 2.06233 R21 2.95973 0.00000 0.00000 0.00000 0.00000 2.95973 R22 2.88182 0.00000 0.00000 -0.00000 -0.00000 2.88182 R23 2.89967 -0.00000 0.00000 -0.00000 -0.00000 2.89967 R24 2.84265 0.00000 0.00000 -0.00000 -0.00000 2.84265 R25 2.06638 0.00000 0.00000 0.00000 0.00000 2.06638 R26 2.06435 -0.00000 0.00000 -0.00000 -0.00000 2.06435 R27 2.06555 0.00000 0.00000 0.00000 0.00000 2.06555 R28 2.06492 0.00000 0.00000 0.00000 0.00000 2.06492 R29 2.59246 -0.00000 0.00000 -0.00000 -0.00000 2.59246 R30 2.04197 0.00000 0.00000 0.00000 0.00000 2.04197 R31 2.77702 -0.00000 0.00000 -0.00000 -0.00000 2.77702 R32 2.70086 -0.00000 0.00000 0.00000 0.00000 2.70086 R33 2.65142 -0.00000 0.00000 -0.00000 -0.00000 2.65142 R34 2.65026 -0.00000 0.00000 -0.00000 -0.00000 2.65026 R35 2.61765 0.00000 0.00000 0.00000 0.00000 2.61765 R36 2.05050 0.00000 0.00000 0.00000 0.00000 2.05050 R37 2.65080 -0.00000 0.00000 -0.00000 -0.00000 2.65080 R38 2.04971 0.00000 0.00000 0.00000 0.00000 2.04971 R39 2.64891 -0.00000 0.00000 0.00000 0.00000 2.64891 R40 2.61958 -0.00000 0.00000 -0.00000 -0.00000 2.61958 R41 2.04993 -0.00000 0.00000 -0.00000 -0.00000 2.04993 R42 2.04882 0.00000 0.00000 0.00000 0.00000 2.04882 R43 2.63789 0.00000 0.00000 0.00000 0.00000 2.63789 R44 2.63943 0.00000 0.00000 0.00000 0.00000 2.63943 R45 2.62049 -0.00000 0.00000 -0.00000 -0.00000 2.62049 R46 2.04610 -0.00000 0.00000 -0.00000 -0.00000 2.04610 R47 2.61997 -0.00000 0.00000 -0.00000 -0.00000 2.61997 R48 2.62934 0.00000 0.00000 -0.00000 -0.00000 2.62934 R49 2.04877 -0.00000 0.00000 -0.00000 -0.00000 2.04877 R50 2.61846 0.00000 0.00000 0.00000 0.00000 2.61846 R51 2.04931 0.00000 0.00000 0.00000 0.00000 2.04931 A1 1.56409 0.00000 0.00000 -0.00000 -0.00000 1.56409 A2 1.85758 -0.00000 0.00000 -0.00000 -0.00000 1.85758 A3 1.91338 -0.00000 0.00000 -0.00000 -0.00000 1.91338 A4 2.11061 0.00000 0.00000 0.00000 0.00000 2.11061 A5 2.25878 -0.00000 0.00000 -0.00000 -0.00000 2.25878 A6 1.78734 -0.00000 0.00000 -0.00000 -0.00000 1.78733 A7 1.78476 0.00000 0.00000 -0.00000 -0.00000 1.78476 A8 1.96107 0.00000 0.00000 0.00000 0.00000 1.96107 A9 2.01072 0.00000 0.00000 0.00000 0.00000 2.01072 A10 2.12132 -0.00000 0.00000 0.00000 0.00000 2.12132 A11 2.15113 -0.00000 0.00000 -0.00000 -0.00000 2.15113 A12 1.92858 0.00000 0.00000 0.00000 0.00000 1.92858 A13 2.14607 -0.00000 0.00000 -0.00000 -0.00000 2.14607 A14 2.20848 -0.00000 0.00000 -0.00000 -0.00000 2.20848 A15 1.96939 0.00000 0.00000 0.00000 0.00000 1.96939 A16 1.89858 -0.00000 0.00000 -0.00000 -0.00000 1.89858 A17 1.85784 -0.00000 0.00000 0.00000 0.00000 1.85784 A18 1.92835 -0.00000 0.00000 -0.00000 -0.00000 1.92835 A19 1.91199 -0.00000 0.00000 0.00000 0.00000 1.91199 A20 1.89515 0.00000 0.00000 -0.00000 -0.00000 1.89515 A21 1.91794 0.00000 0.00000 0.00000 0.00000 1.91794 A22 1.92584 0.00000 0.00000 -0.00000 -0.00000 1.92584 A23 1.87165 0.00000 0.00000 0.00000 0.00000 1.87165 A24 1.90700 -0.00000 0.00000 -0.00000 -0.00000 1.90699 A25 1.91502 0.00000 0.00000 -0.00000 -0.00000 1.91502 A26 1.92623 0.00000 0.00000 0.00000 0.00000 1.92623 A27 1.94689 0.00000 0.00000 0.00000 0.00000 1.94689 A28 1.92833 -0.00000 0.00000 -0.00000 -0.00000 1.92833 A29 1.88421 -0.00000 0.00000 -0.00000 -0.00000 1.88421 A30 1.91082 0.00000 0.00000 0.00000 0.00000 1.91082 A31 1.90224 0.00000 0.00000 0.00000 0.00000 1.90224 A32 1.89015 -0.00000 0.00000 0.00000 0.00000 1.89015 A33 1.92431 -0.00000 0.00000 0.00000 0.00000 1.92431 A34 1.92629 0.00000 0.00000 0.00000 0.00000 1.92629 A35 1.93096 -0.00000 0.00000 -0.00000 -0.00000 1.93095 A36 1.89643 0.00000 0.00000 0.00000 0.00000 1.89643 A37 1.89567 0.00000 0.00000 -0.00000 -0.00000 1.89567 A38 1.88930 -0.00000 0.00000 0.00000 0.00000 1.88930 A39 1.98177 -0.00000 0.00000 -0.00000 -0.00000 1.98177 A40 2.14274 0.00000 0.00000 0.00000 0.00000 2.14274 A41 2.15838 0.00000 0.00000 -0.00000 -0.00000 2.15838 A42 1.92822 0.00000 0.00000 -0.00000 -0.00000 1.92822 A43 2.10590 0.00000 0.00000 0.00000 0.00000 2.10590 A44 2.24880 -0.00000 0.00000 -0.00000 -0.00000 2.24879 A45 1.98955 -0.00000 0.00000 0.00000 0.00000 1.98955 A46 2.08860 0.00000 0.00000 0.00000 0.00000 2.08861 A47 2.20493 0.00000 0.00000 -0.00000 -0.00000 2.20493 A48 2.11548 -0.00000 0.00000 -0.00000 -0.00000 2.11548 A49 2.09345 0.00000 0.00000 -0.00000 -0.00000 2.09345 A50 2.07426 -0.00000 0.00000 0.00000 0.00000 2.07426 A51 2.10897 -0.00000 0.00000 -0.00000 -0.00000 2.10897 A52 2.09847 0.00000 0.00000 -0.00000 -0.00000 2.09847 A53 2.07560 0.00000 0.00000 0.00000 0.00000 2.07560 A54 2.09063 0.00000 0.00000 -0.00000 -0.00000 2.09063 A55 2.09951 0.00000 0.00000 0.00000 0.00000 2.09951 A56 2.09301 -0.00000 0.00000 -0.00000 -0.00000 2.09301 A57 2.09417 0.00000 0.00000 0.00000 0.00000 2.09417 A58 2.09597 -0.00000 0.00000 -0.00000 -0.00000 2.09597 A59 2.09304 -0.00000 0.00000 0.00000 0.00000 2.09304 A60 2.09057 0.00000 0.00000 -0.00000 -0.00000 2.09057 A61 2.09303 -0.00000 0.00000 -0.00000 -0.00000 2.09303 A62 2.09958 0.00000 0.00000 0.00000 0.00000 2.09958 A63 2.10886 -0.00000 0.00000 -0.00000 -0.00000 2.10886 A64 2.08274 0.00000 0.00000 -0.00000 -0.00000 2.08274 A65 2.09156 0.00000 0.00000 0.00000 0.00000 2.09156 A66 2.09976 0.00000 0.00000 0.00000 0.00000 2.09976 A67 2.14152 -0.00000 0.00000 -0.00000 -0.00000 2.14152 A68 2.04182 -0.00000 0.00000 -0.00000 -0.00000 2.04182 A69 2.09510 -0.00000 0.00000 -0.00000 -0.00000 2.09510 A70 2.08655 -0.00000 0.00000 0.00000 0.00000 2.08655 A71 2.10154 0.00000 0.00000 -0.00000 -0.00000 2.10154 A72 2.07013 0.00000 0.00000 0.00000 0.00000 2.07013 A73 2.07623 -0.00000 0.00000 -0.00000 -0.00000 2.07623 A74 2.13682 0.00000 0.00000 0.00000 0.00000 2.13682 A75 2.06226 -0.00000 0.00000 -0.00000 -0.00000 2.06226 A76 2.10090 -0.00000 0.00000 -0.00000 -0.00000 2.10090 A77 2.12003 0.00000 0.00000 0.00000 0.00000 2.12003 A78 2.08259 0.00000 0.00000 0.00000 0.00000 2.08259 A79 2.11945 0.00000 0.00000 0.00000 0.00000 2.11945 A80 2.08114 -0.00000 0.00000 -0.00000 -0.00000 2.08114 A81 2.08334 0.00000 0.00000 0.00000 0.00000 2.08334 A82 2.05206 0.00000 0.00000 -0.00000 -0.00000 2.05206 A83 2.14778 -0.00000 0.00000 0.00000 0.00000 2.14778 A84 3.14103 0.00000 0.00000 0.00000 0.00000 3.14103 A85 3.14245 0.00000 0.00000 -0.00000 -0.00000 3.14245 D1 0.00082 0.00000 0.00000 0.00000 0.00000 0.00082 D2 3.11686 0.00000 0.00000 0.00001 0.00001 3.11687 D3 0.00676 -0.00000 0.00000 -0.00000 -0.00000 0.00676 D4 -3.11186 -0.00000 0.00000 0.00000 0.00000 -3.11186 D5 1.27053 -0.00000 0.00000 -0.00000 -0.00000 1.27052 D6 -0.83348 0.00000 0.00000 -0.00000 -0.00000 -0.83348 D7 -2.93206 -0.00000 0.00000 -0.00000 -0.00000 -2.93207 D8 0.00187 -0.00000 0.00000 -0.00000 -0.00000 0.00187 D9 3.11518 -0.00000 0.00000 0.00000 0.00000 3.11518 D10 -0.00285 0.00000 0.00000 0.00000 0.00000 -0.00285 D11 -3.13384 0.00000 0.00000 0.00000 0.00000 -3.13384 D12 -3.11304 -0.00000 0.00000 -0.00000 -0.00000 -3.11304 D13 0.03915 0.00000 0.00000 -0.00000 -0.00000 0.03915 D14 -1.56343 0.00000 0.00000 0.00002 0.00002 -1.56341 D15 2.57339 0.00000 0.00000 0.00002 0.00002 2.57341 D16 0.53430 0.00000 0.00000 0.00002 0.00002 0.53432 D17 1.54368 0.00000 0.00000 0.00002 0.00002 1.54371 D18 -0.60269 0.00000 0.00000 0.00003 0.00003 -0.60266 D19 -2.64178 0.00000 0.00000 0.00003 0.00003 -2.64175 D20 -0.00034 0.00000 0.00000 0.00000 0.00000 -0.00034 D21 3.13367 -0.00000 0.00000 0.00000 0.00000 3.13368 D22 -0.00129 -0.00000 0.00000 -0.00000 -0.00000 -0.00129 D23 -3.13516 0.00000 0.00000 0.00000 0.00000 -3.13516 D24 0.00243 0.00000 0.00000 -0.00000 -0.00000 0.00243 D25 3.13295 0.00000 0.00000 -0.00000 -0.00000 3.13295 D26 -0.00822 -0.00000 0.00000 -0.00000 -0.00000 -0.00822 D27 -3.12400 -0.00000 0.00000 -0.00001 -0.00001 -3.12400 D28 0.01375 -0.00000 0.00000 -0.00000 -0.00000 0.01375 D29 3.14111 0.00000 0.00000 -0.00000 -0.00000 3.14111 D30 0.92106 0.00000 0.00000 0.00001 0.00001 0.92107 D31 3.03642 0.00000 0.00000 0.00001 0.00001 3.03643 D32 -1.13277 0.00000 0.00000 0.00001 0.00001 -1.13276 D33 3.05077 0.00000 0.00000 0.00001 0.00001 3.05077 D34 -1.11706 0.00000 0.00000 0.00001 0.00001 -1.11706 D35 0.99694 -0.00000 0.00000 0.00001 0.00001 0.99694 D36 -1.14530 0.00000 0.00000 0.00001 0.00001 -1.14529 D37 0.97006 -0.00000 0.00000 0.00001 0.00001 0.97006 D38 3.08406 -0.00000 0.00000 0.00000 0.00000 3.08407 D39 -1.05489 -0.00000 0.00000 0.00000 0.00000 -1.05488 D40 1.07487 0.00000 0.00000 0.00000 0.00000 1.07487 D41 3.13880 -0.00000 0.00000 0.00000 0.00000 3.13880 D42 3.11775 0.00000 0.00000 0.00000 0.00000 3.11775 D43 -1.03568 0.00000 0.00000 0.00000 0.00000 -1.03568 D44 1.02825 -0.00000 0.00000 0.00000 0.00000 1.02825 D45 1.01057 0.00000 0.00000 0.00000 0.00000 1.01057 D46 3.14032 0.00000 0.00000 0.00000 0.00000 3.14033 D47 -1.07893 0.00000 0.00000 0.00000 0.00000 -1.07892 D48 -0.01249 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0.00000 3.14057 D85 0.00632 -0.00000 0.00000 -0.00000 -0.00000 0.00632 D86 3.13841 -0.00000 0.00000 -0.00000 -0.00000 3.13841 D87 -3.11651 0.00000 0.00000 0.00000 0.00000 -3.11651 D88 0.01558 0.00000 0.00000 0.00000 0.00000 0.01558 D89 3.13927 0.00000 0.00000 0.00000 0.00000 3.13927 D90 0.00104 0.00000 0.00000 0.00000 0.00000 0.00104 D91 0.00714 0.00000 0.00000 0.00000 0.00000 0.00714 D92 -3.13109 0.00000 0.00000 0.00000 0.00000 -3.13109 D93 3.14085 0.00000 0.00000 0.00000 0.00000 3.14085 D94 0.00278 0.00000 0.00000 0.00000 0.00000 0.00279 D95 -0.00411 0.00000 0.00000 -0.00000 -0.00000 -0.00411 D96 3.14101 0.00000 0.00000 0.00000 0.00000 3.14101 D97 -0.00013 -0.00000 0.00000 -0.00000 -0.00000 -0.00013 D98 -3.13335 0.00000 0.00000 -0.00000 -0.00000 -3.13335 D99 3.13792 -0.00000 0.00000 -0.00000 -0.00000 3.13792 D100 0.00470 0.00000 0.00000 -0.00000 -0.00000 0.00470 D101 -3.12829 0.00000 0.00000 0.00000 0.00000 -3.12829 D102 0.01275 0.00000 0.00000 -0.00000 -0.00000 0.01275 D103 0.00008 0.00000 0.00000 -0.00000 -0.00000 0.00008 D104 3.14111 -0.00000 0.00000 -0.00000 -0.00000 3.14111 D105 -0.01083 -0.00000 0.00000 0.00000 0.00000 -0.01083 D106 3.12856 -0.00000 0.00000 0.00000 0.00000 3.12856 D107 -3.13886 -0.00000 0.00000 0.00000 0.00000 -3.13885 D108 0.00054 -0.00000 0.00000 0.00000 0.00000 0.00054 D109 3.14109 -0.00000 0.00000 -0.00000 -0.00000 3.14109 D110 -0.00063 -0.00000 0.00000 0.00000 0.00000 -0.00063 D111 0.00006 0.00000 0.00000 -0.00000 -0.00000 0.00006 D112 3.14153 0.00000 0.00000 0.00000 0.00000 3.14153 D113 -3.14116 0.00000 0.00000 0.00000 0.00000 -3.14116 D114 0.00016 0.00000 0.00000 0.00000 0.00000 0.00016 D115 0.00055 -0.00000 0.00000 0.00000 0.00000 0.00055 D116 -3.14131 -0.00000 0.00000 0.00000 0.00000 -3.14131 D117 0.00006 0.00000 0.00000 0.00000 0.00000 0.00006 D118 -3.14080 0.00000 0.00000 -0.00000 -0.00000 -3.14080 D119 -3.14126 0.00000 0.00000 0.00000 0.00000 -3.14126 D120 0.00106 0.00000 0.00000 -0.00000 -0.00000 0.00106 D121 3.13882 -0.00000 0.00000 -0.00000 -0.00000 3.13882 D122 -0.00061 -0.00000 0.00000 -0.00000 -0.00000 -0.00061 D123 -0.00349 -0.00000 0.00000 -0.00000 -0.00000 -0.00349 D124 3.14026 0.00000 0.00000 -0.00000 -0.00000 3.14026 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000172 0.000006 NO RMS Displacement 0.000029 0.000004 NO Predicted change in Energy=-1.642552D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965001 7.977808 6.696177 2 9 0 -2.000554 10.814030 2.790448 3 9 0 2.384596 9.355883 -0.047431 4 8 0 1.084290 8.430108 4.473324 5 7 0 1.112230 11.209734 5.093614 6 7 0 2.117112 10.937279 5.953579 7 7 0 2.694583 12.634688 4.573023 8 7 0 -0.488042 7.380426 6.491698 9 7 0 3.764716 4.202455 11.976114 10 6 0 3.038849 11.816510 5.600994 11 6 0 1.474404 12.219258 4.280183 12 6 0 -0.110569 10.438698 5.111384 13 6 0 -0.053996 9.196424 4.179093 14 6 0 -1.351648 8.342113 4.377330 15 6 0 -1.365899 7.116374 3.454367 16 6 0 -1.473548 7.894168 5.808170 17 6 0 -2.183207 7.277924 8.052647 18 6 0 -0.863212 7.031636 7.771602 19 6 0 2.980862 4.684895 11.265099 20 6 0 0.124512 6.436283 8.682369 21 6 0 -0.109831 6.366586 10.063976 22 6 0 0.820469 5.791122 10.913783 23 6 0 2.016709 5.277015 10.391877 24 6 0 2.266414 5.348561 9.014409 25 6 0 1.326434 5.923409 8.173219 26 6 0 0.067776 9.647529 2.727445 27 6 0 1.184460 9.289986 1.969985 28 6 0 1.297015 9.716452 0.655299 29 6 0 0.330567 10.498862 0.042115 30 6 0 -0.788110 10.862854 0.785098 31 6 0 -0.898398 10.436318 2.098822 32 1 0 3.991812 11.872402 6.110062 33 1 0 0.826358 12.616687 3.511549 34 1 0 0.907649 7.989445 5.327672 35 1 0 -2.211409 8.975224 4.141364 36 1 0 -2.733400 7.070029 8.959114 37 1 0 -1.019814 6.780999 10.485382 38 1 0 0.631585 5.744554 11.980857 39 1 0 3.191743 4.951474 8.610883 40 1 0 1.515243 5.972313 7.106716 41 1 0 1.959312 8.679505 2.416376 42 1 0 0.452554 10.813423 -0.988215 43 1 0 -1.576569 11.472909 0.358254 44 1 0 -0.940314 11.089418 4.830621 45 1 0 -0.256495 10.114571 6.143208 46 1 0 -0.483917 6.497372 3.634078 47 1 0 -2.259244 6.513436 3.636406 48 1 0 -1.368435 7.423864 2.405819 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.922300 0.000000 3 F 8.717427 5.423033 0.000000 4 O 4.641380 4.246342 4.794276 0.000000 5 N 5.444021 3.892375 5.611241 2.848133 0.000000 6 N 5.927714 5.193820 6.211642 3.089302 1.350393 7 N 7.630545 5.341974 5.674087 4.503497 2.192111 8 N 2.556170 5.270350 7.410444 2.765482 4.379396 9 N 9.349873 12.701485 13.154018 9.019401 10.173812 10 C 7.209804 5.856597 6.195760 4.069356 2.082660 11 C 6.598124 4.033524 5.268360 3.814073 1.346097 12 C 4.088439 3.016565 5.831956 2.422651 1.445700 13 C 4.036669 2.886880 4.882178 1.403391 2.499969 14 C 2.848277 3.008264 5.879265 2.439416 3.847988 15 C 3.715983 3.810019 5.598589 2.961012 5.058048 16 C 1.737811 4.232018 7.163096 2.934549 4.264952 17 C 1.714949 6.342567 9.528589 4.981528 5.922408 18 C 2.543481 6.357040 8.779958 4.077638 5.341395 19 C 8.189726 11.584495 12.253449 7.984474 9.173470 20 C 3.983259 7.641683 9.478474 4.755268 6.053147 21 C 4.700011 8.732630 10.835065 6.077783 7.046561 22 C 6.074502 9.958733 11.631949 6.965153 7.957440 23 C 6.765346 10.226371 11.213905 6.770574 8.005425 24 C 6.297210 9.317514 9.909064 5.613805 7.145497 25 C 4.981830 7.997578 8.971103 4.475645 6.121690 26 C 5.266550 2.375434 3.626658 2.358709 3.021609 27 C 6.424698 3.624940 2.348326 2.648798 3.667112 28 C 7.594727 4.078909 1.344125 4.034507 4.686435 29 C 7.841750 3.617567 2.352329 4.948076 5.160812 30 C 6.928435 2.343892 3.609727 4.798661 4.721750 31 C 5.608101 1.354903 4.068389 3.687030 3.689116 32 H 7.994288 6.931699 6.843299 4.793953 3.124786 33 H 6.784944 3.429431 5.072208 4.303369 2.136391 34 H 4.107355 4.782619 5.739361 0.977393 3.235259 35 H 2.844260 2.291428 6.230101 3.356930 4.116599 36 H 2.449201 7.253072 10.608339 6.045402 6.846029 37 H 4.424271 8.742952 11.364866 6.579639 7.295921 38 H 6.771314 10.820876 12.680475 7.986250 8.805301 39 H 7.122520 9.757407 9.747652 5.801866 7.474047 40 H 4.925763 7.377888 7.961541 3.627841 5.625440 41 H 6.561855 4.514052 2.590116 2.249199 3.779842 42 H 8.875262 4.505112 2.596590 5.992302 6.130324 43 H 7.369719 2.555279 4.509679 5.768241 5.451838 44 H 4.154730 2.315655 6.152687 3.361341 2.072818 45 H 3.493929 3.843435 6.773107 2.724634 2.043144 46 H 4.209979 4.652466 5.472930 2.626608 5.185006 47 H 3.464777 4.390635 6.573843 3.943764 5.962005 48 H 4.611188 3.469977 4.882251 3.361988 5.264101 6 7 8 9 10 6 N 0.000000 7 N 2.262876 0.000000 8 N 4.441577 6.435658 0.000000 9 N 9.183865 11.271800 7.633104 0.000000 10 C 1.321727 1.358182 5.736825 9.957051 0.000000 11 C 2.203814 1.321808 5.670651 11.346453 2.086681 12 C 2.433195 3.602927 3.376504 10.051521 3.472307 13 C 3.300468 4.419449 2.972270 10.015779 4.295619 14 C 4.609962 5.902244 2.478146 10.052635 5.731078 15 C 5.742538 6.941952 3.172654 10.365051 6.789778 16 C 4.708982 6.432064 1.304747 8.894475 5.982426 17 C 6.024094 8.037136 2.306655 7.760792 7.340248 18 C 5.238472 7.367701 1.378609 6.862937 6.544665 19 C 8.249280 10.395434 6.487260 1.163064 9.107435 20 C 5.628119 7.868432 2.462858 5.393499 6.850918 21 C 6.538034 8.792293 3.732572 4.832375 7.715833 22 C 7.264147 9.515878 4.877799 3.510128 8.333800 23 C 7.193550 9.404995 5.090139 2.592299 8.170821 24 C 6.373754 8.543822 4.252009 3.511433 7.354075 25 C 5.539934 7.737862 2.871017 4.834140 6.654122 26 C 4.033754 4.385133 4.429254 11.351390 4.667872 27 C 4.410492 4.499257 5.185515 11.517956 4.796490 28 C 5.498613 5.081128 6.535059 12.831779 5.648373 29 C 6.191072 5.538904 7.210540 13.923306 6.322352 30 C 5.929507 5.442144 6.691983 13.795941 6.224784 31 C 4.919697 4.885082 5.366957 12.576429 5.447206 32 H 2.100819 2.150900 6.355517 9.658686 1.081856 33 H 3.232641 2.148794 6.166633 12.291546 3.146614 34 H 3.247197 5.033977 1.916719 8.167367 4.388980 35 H 5.086244 6.135696 3.322265 10.948822 6.145619 36 H 6.893209 8.925594 3.350540 7.716915 8.192979 37 H 6.903057 9.111444 4.073280 5.635858 8.104712 38 H 8.093161 10.325014 5.836138 3.492077 9.130510 39 H 6.636713 8.693864 4.891991 3.494868 7.497435 40 H 5.132530 7.224797 2.524713 5.648324 6.224404 41 H 4.199315 4.564562 4.928021 10.709437 4.598695 42 H 7.139650 6.266664 8.283676 14.924782 7.149321 43 H 6.725909 6.112018 7.453351 14.709300 6.993317 44 H 3.260680 3.958117 4.089053 10.982970 4.117751 45 H 2.519289 4.186327 2.765974 9.227461 3.748317 46 H 5.644308 6.975036 2.990951 9.638832 6.676216 47 H 6.640193 7.930157 3.470088 10.544167 7.749322 48 H 6.089313 6.953962 4.179879 11.327721 6.994901 11 12 13 14 15 11 C 0.000000 12 C 2.524565 0.000000 13 C 3.388768 1.554223 0.000000 14 C 4.798777 2.544559 1.566221 0.000000 15 C 5.898196 3.919106 2.563772 1.534438 0.000000 16 C 5.452666 2.969487 2.522874 1.504266 2.481318 17 C 7.212932 4.789296 4.818569 3.915603 4.673143 18 C 6.675768 4.387631 4.271682 3.671104 4.347228 19 C 10.383886 8.973929 8.931727 8.921169 9.263582 20 C 7.392175 5.369034 5.284860 4.934025 5.478672 21 C 8.379489 6.411729 6.530158 6.146769 6.769551 22 C 9.260302 7.492304 7.597159 7.345125 7.885390 23 C 9.265076 7.684522 7.632055 7.544231 7.934375 24 C 8.381327 6.840551 6.600806 6.599563 6.872621 25 C 7.403738 5.641599 5.345209 5.237464 5.562318 26 C 3.317135 2.518118 1.524993 2.537912 2.998431 27 C 3.741887 3.586785 2.534302 3.622929 3.665012 28 C 4.408547 4.728596 3.809564 4.770507 4.656855 29 C 4.714801 5.088783 4.354173 5.125964 5.095360 30 C 4.378861 4.399514 3.851638 4.424459 4.636265 31 C 3.683395 3.113874 2.564737 3.127735 3.616364 32 H 3.131471 4.458968 5.220925 6.634596 7.640523 33 H 1.081069 2.860234 3.594278 4.874964 5.921377 34 H 4.394288 2.661276 1.923745 2.476277 3.072547 35 H 4.912051 2.737923 2.169051 1.093480 2.154570 36 H 8.130963 5.747365 5.877871 4.951786 5.672252 37 H 8.619760 6.563942 6.821757 6.313121 7.047511 38 H 10.096163 8.353169 8.558794 8.276119 8.864133 39 H 8.632781 7.298040 6.942276 7.075437 7.214468 40 H 6.856769 5.154920 4.629080 4.613519 4.790564 41 H 4.029735 3.826517 2.725396 3.862852 3.818093 42 H 5.547664 6.136989 5.438046 6.176697 6.059000 43 H 5.024640 5.080452 4.701002 5.099553 5.348804 44 H 2.722201 1.091212 2.189401 2.814668 4.226143 45 H 3.300996 1.091336 2.177555 2.731171 4.177299 46 H 6.082142 4.225620 2.786890 2.169896 1.092406 47 H 6.849159 4.711692 3.515118 2.171809 1.093040 48 H 5.881393 4.241643 2.830940 2.174930 1.092708 16 17 18 19 20 16 C 0.000000 17 C 2.433321 0.000000 18 C 2.229695 1.371871 0.000000 19 C 7.740755 6.611449 5.699879 0.000000 20 C 3.597256 2.535838 1.469538 4.230436 0.000000 21 C 4.722830 3.029005 2.502969 3.717952 1.403073 22 C 5.979348 4.406671 3.774514 2.452439 2.424829 23 C 6.327855 5.207199 4.270653 1.429236 2.801201 24 C 5.545034 4.944346 3.764555 2.452855 2.425106 25 C 4.161400 3.763885 2.486768 3.718974 1.402459 26 C 3.865336 6.248178 5.757878 10.295890 6.765829 27 C 4.872882 7.237980 6.553768 10.527729 7.370429 28 C 6.127709 8.531068 7.906743 11.862536 8.750322 29 C 6.579259 8.992338 8.555218 12.914397 9.549922 30 C 5.874877 8.222852 7.968383 12.735885 9.099138 31 C 4.533496 6.861065 6.616157 11.495571 7.771082 32 H 6.766657 7.938119 7.054431 8.902623 7.150117 33 H 5.732907 7.627676 7.224645 11.299237 8.088718 34 H 2.431061 4.181524 3.166408 7.104315 3.778837 35 H 2.119283 4.263773 4.332874 9.803785 5.702936 36 H 3.492117 1.080562 2.215685 6.607512 2.940388 37 H 4.829217 2.742010 2.729825 4.583342 2.163138 38 H 6.866913 5.070021 4.648529 2.674750 3.408171 39 H 6.187050 5.883374 4.634019 2.675892 3.408471 40 H 3.783202 4.034592 2.687245 4.593216 2.152228 41 H 4.889330 7.133894 6.273800 9.762191 6.903710 42 H 7.643479 10.059035 9.631591 13.931795 10.620130 43 H 6.520704 8.784623 8.671305 13.631089 9.876851 44 H 3.383721 5.143319 5.012077 9.889189 6.133636 45 H 2.554146 3.924888 3.538964 8.136070 4.485790 46 H 2.767143 4.797979 4.189082 8.574511 5.085190 47 H 2.690779 4.482567 4.395143 9.433940 5.581217 48 H 3.436310 5.707173 5.403770 10.242323 6.526814 21 22 23 24 25 21 C 0.000000 22 C 1.385203 0.000000 23 C 2.411816 1.402741 0.000000 24 C 2.790074 2.427806 1.401745 0.000000 25 C 2.415414 2.790016 2.411793 1.386223 0.000000 26 C 8.038708 9.080449 9.035665 7.927235 6.716379 27 C 8.702538 9.610726 9.366154 8.144284 7.059328 28 C 10.085833 10.994171 10.725087 9.481188 8.420639 29 C 10.849303 11.857318 11.714450 10.524978 9.383037 30 C 10.333155 11.441165 11.461187 10.366248 9.135303 31 C 8.979323 10.111176 10.192694 9.150227 7.887618 32 H 7.922811 8.373477 8.107657 7.346614 6.837498 33 H 9.103544 10.068835 10.130480 9.229349 8.171977 34 H 5.108964 6.003736 5.850936 4.734188 3.541330 35 H 6.804334 8.074432 8.403727 7.546532 6.171366 36 H 2.932348 4.252801 5.275532 5.288161 4.291226 37 H 1.085076 2.133079 3.389864 3.874911 3.403885 38 H 2.147336 1.084662 2.159171 3.410175 3.874649 39 H 3.874844 3.410468 2.158383 1.084778 2.148391 40 H 3.397309 3.874184 3.395172 2.143039 1.084191 41 H 8.253287 9.046858 8.671150 7.397536 6.413879 42 H 11.926507 12.923483 12.751662 11.541546 10.421506 43 H 11.064670 12.224880 12.327787 11.278527 10.014892 44 H 7.098089 8.256946 8.570623 7.793884 6.557344 45 H 5.425987 6.527668 6.827927 6.109314 4.918582 46 H 6.442099 7.429287 7.308231 6.150776 4.920427 47 H 6.779026 7.935148 8.090049 7.124705 5.812735 48 H 7.832580 8.935469 8.935619 7.822562 6.540382 26 27 28 29 30 26 C 0.000000 27 C 1.395911 0.000000 28 C 2.410304 1.386701 0.000000 29 C 2.829280 2.430473 1.386428 0.000000 30 C 2.445868 2.787276 2.383030 1.391386 0.000000 31 C 1.396727 2.380961 2.724299 2.396730 1.385629 32 H 5.638281 5.629417 6.454803 7.218816 7.226485 33 H 3.163252 3.683965 4.097687 4.094871 3.621598 34 H 3.196219 3.611385 4.996522 5.879398 5.636228 35 H 2.765112 4.043005 5.001110 5.058355 4.105295 36 H 7.302314 8.314190 9.602142 10.032829 9.218688 37 H 8.341788 9.146903 10.517372 11.167268 10.526668 38 H 10.058664 10.634534 12.020275 12.854089 12.391834 39 H 8.150273 8.182506 9.465005 10.601115 10.584260 40 H 5.897490 6.123918 7.462371 8.473588 8.317793 41 H 2.147497 1.082750 2.148322 3.405875 3.869937 42 H 3.913246 3.406977 2.148860 1.084163 2.164793 43 H 3.413056 3.871190 3.380956 2.164689 1.084449 44 H 2.742013 3.991975 4.931935 4.989358 4.054720 45 H 3.462761 4.491334 5.717432 6.141308 5.436164 46 H 3.324130 3.653954 4.733637 5.438521 5.221749 47 H 4.007964 4.727080 5.638554 5.958999 5.404779 48 H 2.666615 3.192121 3.927456 4.234303 3.845799 31 32 33 34 35 31 C 0.000000 32 H 6.485872 0.000000 33 H 3.118428 4.162490 0.000000 34 H 4.435591 5.020115 4.971548 0.000000 35 H 2.833861 7.123859 4.783822 3.479599 0.000000 36 H 7.858927 8.741188 8.550629 5.223976 5.207010 37 H 9.149343 8.377482 9.278898 5.637146 6.817704 38 H 11.045728 9.127315 10.908406 7.027133 8.943013 39 H 9.445618 7.402261 9.505459 5.022531 8.084628 40 H 7.129656 6.475938 7.586006 2.757351 5.630161 41 H 3.369531 5.288569 4.240801 3.171407 4.523046 42 H 3.390734 8.002082 4.862034 6.933426 6.065332 43 H 2.136356 8.015595 4.126204 6.557514 4.577486 44 H 2.809097 5.155182 2.682094 3.643057 2.561362 45 H 4.107629 4.597736 3.789298 2.556656 3.021122 46 H 4.247835 7.419811 6.259221 2.651603 3.062893 47 H 4.427761 8.597278 6.840044 3.881777 2.513497 48 H 3.064320 7.889434 5.745013 3.746688 2.475770 36 37 38 39 40 36 H 0.000000 37 H 2.312879 0.000000 38 H 4.712848 2.457190 0.000000 39 H 6.302131 4.959649 4.305822 0.000000 40 H 4.763121 4.300682 4.958828 2.472910 0.000000 41 H 8.210930 8.808426 10.092377 7.334100 5.433726 42 H 11.095614 12.250377 13.925599 11.576195 9.491762 43 H 9.731311 11.175094 13.144386 11.548671 9.238917 44 H 6.034493 7.109509 9.064453 8.308949 6.115156 45 H 4.830489 5.527190 7.346011 6.681118 4.607136 46 H 5.808968 6.878080 8.454572 6.377214 4.041230 47 H 5.372693 6.965360 8.864419 7.543103 5.155833 48 H 6.703283 8.112592 9.924793 8.087692 5.702721 41 42 43 44 45 41 H 0.000000 42 H 4.291289 0.000000 43 H 4.953930 2.522943 0.000000 44 H 4.477063 5.989583 4.533647 0.000000 45 H 4.567109 7.200579 6.087148 1.772236 0.000000 46 H 3.494835 6.393033 6.056474 4.767274 4.408127 47 H 4.896585 6.872471 5.984037 4.909719 4.823197 48 H 3.556775 5.130748 4.542093 4.415795 4.737552 46 47 48 46 H 0.000000 47 H 1.775401 0.000000 48 H 1.774650 1.771091 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2295883 0.0722156 0.0655256 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2348726272 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-53453.chk" B after Tr= 0.000027 0.000006 -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= 40649283. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 2403. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2421 615. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 2403. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2781 383. Error on total polarization charges = 0.00935 SCF Done: E(RAPF) = -1794.20712089 A.U. after 4 cycles NFock= 4 Conv=0.42D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000035 0.000000202 0.000000075 2 9 0.000000249 0.000000823 0.000000448 3 9 -0.000000023 0.000000689 0.000000098 4 8 -0.000000012 0.000000059 -0.000000067 5 7 0.000000322 -0.000000186 0.000000605 6 7 0.000000278 -0.000000269 0.000000368 7 7 0.000000752 -0.000000213 0.000000763 8 7 -0.000000020 -0.000000118 -0.000000263 9 7 -0.000000445 -0.000001659 -0.000000865 10 6 0.000000444 -0.000000333 0.000000417 11 6 0.000000453 0.000000027 0.000000591 12 6 0.000000327 0.000000244 0.000000334 13 6 0.000000033 0.000000248 0.000000143 14 6 -0.000000069 0.000000349 -0.000000010 15 6 -0.000000289 0.000000656 -0.000000192 16 6 -0.000000209 0.000000240 -0.000000009 17 6 -0.000000174 -0.000000086 -0.000000184 18 6 -0.000000173 -0.000000185 -0.000000219 19 6 -0.000000375 -0.000001400 -0.000000746 20 6 -0.000000207 -0.000000547 -0.000000442 21 6 -0.000000211 -0.000000766 -0.000000312 22 6 -0.000000341 -0.000001023 -0.000000469 23 6 -0.000000268 -0.000001167 -0.000000604 24 6 -0.000000320 -0.000000903 -0.000000644 25 6 -0.000000313 -0.000000586 -0.000000546 26 6 0.000000103 0.000000533 0.000000189 27 6 -0.000000002 0.000000488 0.000000159 28 6 0.000000031 0.000000758 0.000000116 29 6 0.000000151 0.000000952 0.000000382 30 6 0.000000193 0.000000988 0.000000514 31 6 0.000000188 0.000000778 0.000000298 32 1 0.000000468 -0.000000647 0.000000502 33 1 0.000000498 0.000000313 0.000000678 34 1 -0.000000054 -0.000000078 -0.000000094 35 1 0.000000048 0.000000593 0.000000162 36 1 -0.000000149 -0.000000190 -0.000000201 37 1 -0.000000106 -0.000000739 -0.000000270 38 1 -0.000000238 -0.000001216 -0.000000503 39 1 -0.000000410 -0.000000961 -0.000000729 40 1 -0.000000294 -0.000000463 -0.000000477 41 1 -0.000000060 0.000000301 0.000000011 42 1 0.000000157 0.000001140 0.000000405 43 1 0.000000290 0.000001186 0.000000569 44 1 0.000000358 0.000000290 0.000000549 45 1 0.000000248 -0.000000038 0.000000273 46 1 -0.000000314 0.000000442 -0.000000333 47 1 -0.000000311 0.000000698 -0.000000301 48 1 -0.000000234 0.000000779 -0.000000169 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001659 RMS 0.000000497 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000133 RMS 0.000000037 Search for a local minimum. Step number 44 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 44 DE= -3.50D-11 DEPred=-1.64D-11 R= 2.13D+00 Trust test= 2.13D+00 RLast= 9.82D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 0 0 -1 0 ITU= 0 -1 0 0 0 0 0 0 0 0 0 1 0 0 1 1 -1 1 -1 1 ITU= -1 -1 1 0 Eigenvalues --- 0.00212 0.00254 0.00307 0.00392 0.00528 Eigenvalues --- 0.00801 0.00939 0.01253 0.01420 0.01628 Eigenvalues --- 0.01794 0.01908 0.02047 0.02067 0.02073 Eigenvalues --- 0.02129 0.02140 0.02161 0.02175 0.02184 Eigenvalues --- 0.02191 0.02202 0.02212 0.02226 0.02231 Eigenvalues --- 0.02238 0.02255 0.02268 0.02298 0.02407 Eigenvalues --- 0.02450 0.02490 0.03110 0.04550 0.04666 Eigenvalues --- 0.04867 0.05087 0.05471 0.05547 0.05580 Eigenvalues --- 0.05818 0.06004 0.06078 0.06694 0.07127 Eigenvalues --- 0.07370 0.08469 0.08573 0.09808 0.12559 Eigenvalues --- 0.15021 0.15486 0.15796 0.15884 0.15941 Eigenvalues --- 0.15996 0.16000 0.16002 0.16007 0.16015 Eigenvalues --- 0.16022 0.16097 0.16148 0.16885 0.18496 Eigenvalues --- 0.18933 0.19243 0.20590 0.22002 0.22050 Eigenvalues --- 0.22247 0.22840 0.22956 0.23346 0.23780 Eigenvalues --- 0.24026 0.24654 0.24671 0.24794 0.24969 Eigenvalues --- 0.25061 0.25135 0.25809 0.25968 0.26792 Eigenvalues --- 0.27256 0.28185 0.29327 0.29465 0.30939 Eigenvalues --- 0.32087 0.33590 0.34448 0.34486 0.34534 Eigenvalues --- 0.34615 0.34685 0.34814 0.34880 0.35342 Eigenvalues --- 0.35414 0.35450 0.35463 0.35495 0.35526 Eigenvalues --- 0.35688 0.35932 0.35970 0.36433 0.36870 Eigenvalues --- 0.39426 0.40527 0.41008 0.41928 0.42307 Eigenvalues --- 0.42853 0.43896 0.45360 0.45522 0.46588 Eigenvalues --- 0.46725 0.46812 0.46922 0.47524 0.47547 Eigenvalues --- 0.47988 0.48639 0.49502 0.50937 0.51504 Eigenvalues --- 0.52227 0.53607 0.54177 0.56104 0.59196 Eigenvalues --- 0.63245 0.67593 1.26128 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 44 43 42 41 40 39 38 37 36 35 RFO step: Lambda=-2.40235467D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.12486237D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002215 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28399 -0.00000 0.00000 -0.00000 -0.00000 3.28399 R2 3.24078 -0.00000 0.00000 -0.00000 -0.00000 3.24078 R3 2.56040 -0.00000 0.00000 -0.00000 -0.00000 2.56039 R4 2.54003 0.00000 0.00000 -0.00000 -0.00000 2.54003 R5 2.65202 0.00000 0.00000 0.00000 0.00000 2.65202 R6 1.84701 0.00000 0.00000 -0.00000 -0.00000 1.84701 R7 2.55187 -0.00000 0.00000 -0.00000 -0.00000 2.55187 R8 2.54375 0.00000 0.00000 0.00000 0.00000 2.54376 R9 2.73198 -0.00000 0.00000 -0.00000 -0.00000 2.73198 R10 2.49770 0.00000 0.00000 0.00000 0.00000 2.49770 R11 2.56659 -0.00000 0.00000 -0.00000 -0.00000 2.56659 R12 2.49785 0.00000 0.00000 0.00000 0.00000 2.49786 R13 2.46561 0.00000 0.00000 0.00000 0.00000 2.46561 R14 2.60519 0.00000 0.00000 0.00000 0.00000 2.60519 R15 2.19787 -0.00000 0.00000 0.00000 0.00000 2.19787 R16 2.04441 -0.00000 0.00000 -0.00000 -0.00000 2.04441 R17 2.04293 0.00000 0.00000 0.00000 0.00000 2.04293 R18 2.93706 0.00000 0.00000 0.00000 0.00000 2.93706 R19 2.06209 -0.00000 0.00000 -0.00000 -0.00000 2.06209 R20 2.06233 -0.00000 0.00000 -0.00000 -0.00000 2.06233 R21 2.95973 0.00000 0.00000 -0.00000 -0.00000 2.95973 R22 2.88182 0.00000 0.00000 0.00000 0.00000 2.88182 R23 2.89967 -0.00000 0.00000 0.00000 0.00000 2.89967 R24 2.84265 0.00000 0.00000 0.00000 0.00000 2.84265 R25 2.06638 -0.00000 0.00000 -0.00000 -0.00000 2.06638 R26 2.06435 0.00000 0.00000 0.00000 0.00000 2.06435 R27 2.06555 -0.00000 0.00000 -0.00000 -0.00000 2.06555 R28 2.06492 0.00000 0.00000 -0.00000 -0.00000 2.06492 R29 2.59246 0.00000 0.00000 0.00000 0.00000 2.59246 R30 2.04197 -0.00000 0.00000 -0.00000 -0.00000 2.04197 R31 2.77702 0.00000 0.00000 0.00000 0.00000 2.77702 R32 2.70086 0.00000 0.00000 -0.00000 -0.00000 2.70086 R33 2.65142 0.00000 0.00000 0.00000 0.00000 2.65142 R34 2.65026 0.00000 0.00000 0.00000 0.00000 2.65026 R35 2.61765 -0.00000 0.00000 -0.00000 -0.00000 2.61765 R36 2.05050 -0.00000 0.00000 -0.00000 -0.00000 2.05050 R37 2.65080 0.00000 0.00000 0.00000 0.00000 2.65080 R38 2.04971 0.00000 0.00000 -0.00000 -0.00000 2.04971 R39 2.64891 0.00000 0.00000 -0.00000 -0.00000 2.64891 R40 2.61958 0.00000 0.00000 0.00000 0.00000 2.61958 R41 2.04993 0.00000 0.00000 0.00000 0.00000 2.04993 R42 2.04882 -0.00000 0.00000 -0.00000 -0.00000 2.04882 R43 2.63789 -0.00000 0.00000 -0.00000 -0.00000 2.63789 R44 2.63943 0.00000 0.00000 -0.00000 -0.00000 2.63943 R45 2.62049 0.00000 0.00000 0.00000 0.00000 2.62049 R46 2.04610 0.00000 0.00000 0.00000 0.00000 2.04610 R47 2.61997 -0.00000 0.00000 -0.00000 -0.00000 2.61997 R48 2.62934 0.00000 0.00000 0.00000 0.00000 2.62934 R49 2.04877 0.00000 0.00000 0.00000 0.00000 2.04877 R50 2.61846 -0.00000 0.00000 -0.00000 -0.00000 2.61846 R51 2.04931 0.00000 0.00000 -0.00000 -0.00000 2.04931 A1 1.56409 0.00000 0.00000 0.00000 0.00000 1.56409 A2 1.85758 0.00000 0.00000 0.00000 0.00000 1.85758 A3 1.91338 -0.00000 0.00000 -0.00000 -0.00000 1.91338 A4 2.11061 -0.00000 0.00000 -0.00000 -0.00000 2.11061 A5 2.25878 0.00000 0.00000 0.00000 0.00000 2.25878 A6 1.78733 0.00000 0.00000 0.00000 0.00000 1.78734 A7 1.78476 -0.00000 0.00000 0.00000 0.00000 1.78476 A8 1.96107 -0.00000 0.00000 -0.00000 -0.00000 1.96107 A9 2.01072 0.00000 0.00000 -0.00000 -0.00000 2.01072 A10 2.12132 -0.00000 0.00000 -0.00000 -0.00000 2.12132 A11 2.15113 -0.00000 0.00000 0.00000 0.00000 2.15113 A12 1.92858 -0.00000 0.00000 -0.00000 -0.00000 1.92858 A13 2.14607 0.00000 0.00000 0.00000 0.00000 2.14607 A14 2.20848 -0.00000 0.00000 0.00000 0.00000 2.20848 A15 1.96939 -0.00000 0.00000 -0.00000 -0.00000 1.96939 A16 1.89858 0.00000 0.00000 0.00000 0.00000 1.89858 A17 1.85784 0.00000 0.00000 -0.00000 -0.00000 1.85784 A18 1.92835 0.00000 0.00000 0.00000 0.00000 1.92835 A19 1.91199 0.00000 0.00000 -0.00000 -0.00000 1.91199 A20 1.89515 -0.00000 0.00000 -0.00000 -0.00000 1.89515 A21 1.91794 -0.00000 0.00000 -0.00000 -0.00000 1.91794 A22 1.92584 -0.00000 0.00000 0.00000 0.00000 1.92584 A23 1.87165 -0.00000 0.00000 -0.00000 -0.00000 1.87165 A24 1.90699 0.00000 0.00000 0.00000 0.00000 1.90700 A25 1.91502 -0.00000 0.00000 0.00000 0.00000 1.91502 A26 1.92623 -0.00000 0.00000 -0.00000 -0.00000 1.92623 A27 1.94689 -0.00000 0.00000 -0.00000 -0.00000 1.94689 A28 1.92833 0.00000 0.00000 0.00000 0.00000 1.92833 A29 1.88421 0.00000 0.00000 0.00000 0.00000 1.88421 A30 1.91082 -0.00000 0.00000 -0.00000 -0.00000 1.91082 A31 1.90224 0.00000 0.00000 -0.00000 -0.00000 1.90224 A32 1.89015 -0.00000 0.00000 -0.00000 -0.00000 1.89015 A33 1.92431 -0.00000 0.00000 -0.00000 -0.00000 1.92431 A34 1.92629 0.00000 0.00000 0.00000 0.00000 1.92629 A35 1.93095 0.00000 0.00000 0.00000 0.00000 1.93096 A36 1.89643 0.00000 0.00000 -0.00000 -0.00000 1.89643 A37 1.89567 -0.00000 0.00000 0.00000 0.00000 1.89567 A38 1.88930 -0.00000 0.00000 -0.00000 -0.00000 1.88930 A39 1.98177 0.00000 0.00000 0.00000 0.00000 1.98177 A40 2.14274 0.00000 0.00000 -0.00000 -0.00000 2.14274 A41 2.15838 -0.00000 0.00000 0.00000 0.00000 2.15838 A42 1.92822 -0.00000 0.00000 0.00000 0.00000 1.92822 A43 2.10590 -0.00000 0.00000 -0.00000 -0.00000 2.10590 A44 2.24879 0.00000 0.00000 0.00000 0.00000 2.24879 A45 1.98955 0.00000 0.00000 -0.00000 -0.00000 1.98955 A46 2.08861 -0.00000 0.00000 -0.00000 -0.00000 2.08860 A47 2.20493 0.00000 0.00000 0.00000 0.00000 2.20493 A48 2.11548 0.00000 0.00000 0.00000 0.00000 2.11548 A49 2.09345 -0.00000 0.00000 0.00000 0.00000 2.09345 A50 2.07426 0.00000 0.00000 -0.00000 -0.00000 2.07426 A51 2.10897 0.00000 0.00000 0.00000 0.00000 2.10897 A52 2.09847 0.00000 0.00000 0.00000 0.00000 2.09847 A53 2.07560 -0.00000 0.00000 -0.00000 -0.00000 2.07560 A54 2.09063 -0.00000 0.00000 0.00000 0.00000 2.09063 A55 2.09951 -0.00000 0.00000 -0.00000 -0.00000 2.09951 A56 2.09301 0.00000 0.00000 0.00000 0.00000 2.09301 A57 2.09417 0.00000 0.00000 -0.00000 -0.00000 2.09417 A58 2.09597 0.00000 0.00000 0.00000 0.00000 2.09597 A59 2.09304 -0.00000 0.00000 -0.00000 -0.00000 2.09304 A60 2.09057 0.00000 0.00000 0.00000 0.00000 2.09057 A61 2.09303 0.00000 0.00000 0.00000 0.00000 2.09303 A62 2.09958 -0.00000 0.00000 -0.00000 -0.00000 2.09958 A63 2.10886 0.00000 0.00000 0.00000 0.00000 2.10886 A64 2.08274 0.00000 0.00000 0.00000 0.00000 2.08274 A65 2.09156 -0.00000 0.00000 -0.00000 -0.00000 2.09156 A66 2.09976 -0.00000 0.00000 -0.00000 -0.00000 2.09976 A67 2.14152 0.00000 0.00000 0.00000 0.00000 2.14152 A68 2.04182 -0.00000 0.00000 0.00000 0.00000 2.04182 A69 2.09510 0.00000 0.00000 0.00000 0.00000 2.09510 A70 2.08655 -0.00000 0.00000 -0.00000 -0.00000 2.08655 A71 2.10154 0.00000 0.00000 0.00000 0.00000 2.10154 A72 2.07013 0.00000 0.00000 -0.00000 -0.00000 2.07013 A73 2.07623 0.00000 0.00000 0.00000 0.00000 2.07623 A74 2.13682 -0.00000 0.00000 -0.00000 -0.00000 2.13682 A75 2.06226 0.00000 0.00000 0.00000 0.00000 2.06226 A76 2.10090 -0.00000 0.00000 0.00000 0.00000 2.10090 A77 2.12003 -0.00000 0.00000 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0.00000 0.00000 0.00106 D121 3.13882 0.00000 0.00000 0.00000 0.00000 3.13882 D122 -0.00061 0.00000 0.00000 0.00000 0.00000 -0.00061 D123 -0.00349 -0.00000 0.00000 0.00000 0.00000 -0.00349 D124 3.14026 0.00000 0.00000 0.00000 0.00000 3.14026 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000133 0.000006 NO RMS Displacement 0.000022 0.000004 NO Predicted change in Energy=-9.641697D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965006 7.977805 6.696179 2 9 0 -2.000556 10.814037 2.790446 3 9 0 2.384587 9.355870 -0.047434 4 8 0 1.084285 8.430111 4.473324 5 7 0 1.112236 11.209731 5.093614 6 7 0 2.117106 10.937280 5.953595 7 7 0 2.694609 12.634662 4.573019 8 7 0 -0.488044 7.380433 6.491700 9 7 0 3.764726 4.202468 11.976111 10 6 0 3.038855 11.816497 5.601007 11 6 0 1.474429 12.219238 4.280171 12 6 0 -0.110568 10.438704 5.111382 13 6 0 -0.054000 9.196428 4.179093 14 6 0 -1.351653 8.342119 4.377333 15 6 0 -1.365908 7.116380 3.454370 16 6 0 -1.473551 7.894174 5.808173 17 6 0 -2.183211 7.277919 8.052647 18 6 0 -0.863215 7.031637 7.771603 19 6 0 2.980869 4.684905 11.265097 20 6 0 0.124511 6.436285 8.682369 21 6 0 -0.109847 6.366553 10.063972 22 6 0 0.820456 5.791092 10.913778 23 6 0 2.016713 5.277022 10.391875 24 6 0 2.266434 5.348602 9.014412 25 6 0 1.326451 5.923448 8.173223 26 6 0 0.067772 9.647530 2.727445 27 6 0 1.184454 9.289981 1.969984 28 6 0 1.297009 9.716444 0.655297 29 6 0 0.330563 10.498856 0.042112 30 6 0 -0.788113 10.862854 0.785096 31 6 0 -0.898401 10.436320 2.098821 32 1 0 3.991813 11.872388 6.110085 33 1 0 0.826396 12.616661 3.511524 34 1 0 0.907645 7.989448 5.327673 35 1 0 -2.211413 8.975232 4.141369 36 1 0 -2.733405 7.070021 8.959112 37 1 0 -1.019843 6.780936 10.485376 38 1 0 0.631560 5.744497 11.980848 39 1 0 3.191776 4.951545 8.610889 40 1 0 1.515271 5.972377 7.106723 41 1 0 1.959304 8.679499 2.416376 42 1 0 0.452549 10.813414 -0.988219 43 1 0 -1.576570 11.472910 0.358251 44 1 0 -0.940309 11.089429 4.830617 45 1 0 -0.256498 10.114579 6.143206 46 1 0 -0.483927 6.497377 3.634079 47 1 0 -2.259254 6.513444 3.636412 48 1 0 -1.368447 7.423870 2.405822 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.922309 0.000000 3 F 8.717426 5.423033 0.000000 4 O 4.641381 4.246342 4.794274 0.000000 5 N 5.444030 3.892381 5.611244 2.848128 0.000000 6 N 5.927713 5.193827 6.211663 3.089307 1.350393 7 N 7.630555 5.341986 5.674079 4.503480 2.192111 8 N 2.556170 5.270352 7.410441 2.765481 4.379391 9 N 9.349874 12.701486 13.154009 9.019398 10.173800 10 C 7.209806 5.856606 6.195776 4.069351 2.082660 11 C 6.598138 4.033533 5.268343 3.814054 1.346097 12 C 4.088449 3.016566 5.831956 2.422651 1.445700 13 C 4.036672 2.886880 4.882178 1.403391 2.499969 14 C 2.848277 3.008265 5.879264 2.439416 3.847987 15 C 3.715978 3.810018 5.598586 2.961014 5.058047 16 C 1.737810 4.232022 7.163094 2.934549 4.264952 17 C 1.714949 6.342574 9.528587 4.981529 5.922414 18 C 2.543481 6.357045 8.779955 4.077638 5.341395 19 C 8.189727 11.584496 12.253441 7.984471 9.173459 20 C 3.983259 7.641687 9.478470 4.755268 6.053144 21 C 4.700011 8.732644 10.835071 6.077793 7.046582 22 C 6.074502 9.958745 11.631952 6.965161 7.957455 23 C 6.765347 10.226373 11.213898 6.770572 8.005416 24 C 6.297211 9.317506 9.909046 5.613791 7.145464 25 C 4.981831 7.997570 8.971086 4.475630 6.121656 26 C 5.266552 2.375434 3.626658 2.358708 3.021612 27 C 6.424698 3.624940 2.348326 2.648797 3.667114 28 C 7.594728 4.078909 1.344125 4.034506 4.686438 29 C 7.841752 3.617567 2.352329 4.948075 5.160817 30 C 6.928440 2.343892 3.609727 4.798660 4.721756 31 C 5.608106 1.354903 4.068389 3.687029 3.689121 32 H 7.994286 6.931709 6.843323 4.793952 3.124786 33 H 6.784964 3.429440 5.072169 4.303344 2.136391 34 H 4.107355 4.782620 5.739359 0.977393 3.235253 35 H 2.844260 2.291431 6.230102 3.356930 4.116600 36 H 2.449199 7.253080 10.608337 6.045403 6.846037 37 H 4.424270 8.742977 11.364881 6.579659 7.295964 38 H 6.771313 10.820894 12.680485 7.986263 8.805330 39 H 7.122522 9.757391 9.747625 5.801843 7.473996 40 H 4.925766 7.377869 7.961513 3.627808 5.625382 41 H 6.561853 4.514052 2.590116 2.249197 3.779842 42 H 8.875265 4.505112 2.596590 5.992301 6.130330 43 H 7.369725 2.555279 4.509679 5.768241 5.451844 44 H 4.154747 2.315656 6.152686 3.361341 2.072819 45 H 3.493937 3.843433 6.773108 2.724636 2.043143 46 H 4.209973 4.652465 5.472923 2.626610 5.185003 47 H 3.464768 4.390635 6.573839 3.943766 5.962004 48 H 4.611183 3.469975 4.882249 3.361991 5.264101 6 7 8 9 10 6 N 0.000000 7 N 2.262875 0.000000 8 N 4.441568 6.435646 0.000000 9 N 9.183847 11.271771 7.633104 0.000000 10 C 1.321727 1.358182 5.736812 9.957021 0.000000 11 C 2.203814 1.321808 5.670644 11.346434 2.086681 12 C 2.433194 3.602928 3.376505 10.051520 3.472307 13 C 3.300473 4.419443 2.972269 10.015777 4.295620 14 C 4.609962 5.902241 2.478147 10.052635 5.731076 15 C 5.742542 6.941945 3.172655 10.365054 6.789778 16 C 4.708977 6.432060 1.304747 8.894476 5.982420 17 C 6.024091 8.037141 2.306655 7.760794 7.340245 18 C 5.238465 7.367696 1.378609 6.862938 6.544656 19 C 8.249263 10.395407 6.487260 1.163064 9.107408 20 C 5.628108 7.868421 2.462858 5.393499 6.850903 21 C 6.538048 8.792311 3.732575 4.832375 7.715846 22 C 7.264156 9.515888 4.877802 3.510128 8.333806 23 C 7.193534 9.404972 5.090139 2.592299 8.170797 24 C 6.373713 8.543768 4.252006 3.511434 7.354021 25 C 5.539892 7.737812 2.871013 4.834140 6.654071 26 C 4.033767 4.385131 4.429253 11.351387 4.667881 27 C 4.410510 4.499250 5.185513 11.517950 4.796501 28 C 5.498633 5.081124 6.535057 12.831773 5.648388 29 C 6.191089 5.538908 7.210539 13.923301 6.322368 30 C 5.929521 5.442152 6.691983 13.795938 6.224799 31 C 4.919708 4.885088 5.366957 12.576427 5.447218 32 H 2.100819 2.150900 6.355502 9.658649 1.081856 33 H 3.232641 2.148794 6.166627 12.291528 3.146614 34 H 3.247197 5.033960 1.916718 8.167365 4.388971 35 H 5.086243 6.135699 3.322264 10.948821 6.145620 36 H 6.893205 8.925602 3.350541 7.716919 8.192978 37 H 6.903093 9.111489 4.073286 5.635858 8.104750 38 H 8.093184 10.325042 5.836141 3.492077 9.130533 39 H 6.636653 8.693783 4.891986 3.494869 7.497356 40 H 5.132463 7.224717 2.524707 5.648324 6.224325 41 H 4.199334 4.564548 4.928017 10.709430 4.598703 42 H 7.139669 6.266669 8.283674 14.924777 7.149339 43 H 6.725922 6.112030 7.453352 14.709298 6.993332 44 H 3.260677 3.958122 4.089058 10.982972 4.117751 45 H 2.519283 4.186327 2.765975 9.227464 3.748314 46 H 5.644313 6.975024 2.990953 9.638836 6.676214 47 H 6.640195 7.930151 3.470090 10.544170 7.749320 48 H 6.089321 6.953957 4.179880 11.327724 6.994905 11 12 13 14 15 11 C 0.000000 12 C 2.524565 0.000000 13 C 3.388760 1.554224 0.000000 14 C 4.798774 2.544560 1.566220 0.000000 15 C 5.898188 3.919107 2.563772 1.534438 0.000000 16 C 5.452666 2.969491 2.522874 1.504267 2.481317 17 C 7.212942 4.789306 4.818572 3.915603 4.673139 18 C 6.675768 4.387637 4.271683 3.671104 4.347227 19 C 10.383869 8.973929 8.931725 8.921169 9.263584 20 C 7.392170 5.369038 5.284861 4.934025 5.478673 21 C 8.379511 6.411752 6.530170 6.146773 6.769548 22 C 9.260317 7.492323 7.597168 7.345128 7.885388 23 C 9.265062 7.684523 7.632055 7.544232 7.934377 24 C 8.381285 6.840535 6.600794 6.599560 6.872627 25 C 7.403697 5.641581 5.345196 5.237461 5.562325 26 C 3.317127 2.518118 1.524993 2.537912 2.998429 27 C 3.741872 3.586785 2.534301 3.622928 3.665009 28 C 4.408534 4.728596 3.809564 4.770506 4.656852 29 C 4.714795 5.088783 4.354173 5.125964 5.095357 30 C 4.378862 4.399514 3.851638 4.424460 4.636263 31 C 3.683397 3.113874 2.564737 3.127736 3.616362 32 H 3.131471 4.458967 5.220928 6.634595 7.640523 33 H 1.081069 2.860235 3.594265 4.874960 5.921364 34 H 4.394272 2.661276 1.923746 2.476278 3.072549 35 H 4.912054 2.737923 2.169051 1.093480 2.154570 36 H 8.130977 5.747375 5.877874 4.951785 5.672246 37 H 8.619808 6.563982 6.821779 6.313128 7.047505 38 H 10.096194 8.353197 8.558809 8.276124 8.864128 39 H 8.632715 7.298009 6.942255 7.075432 7.214477 40 H 6.856700 5.154883 4.629053 4.613513 4.790576 41 H 4.029714 3.826517 2.725395 3.862850 3.818089 42 H 5.547658 6.136989 5.438046 6.176697 6.058997 43 H 5.024646 5.080453 4.701003 5.099555 5.348802 44 H 2.722208 1.091211 2.189402 2.814673 4.226146 45 H 3.300999 1.091336 2.177555 2.731169 4.177299 46 H 6.082128 4.225621 2.786889 2.169896 1.092406 47 H 6.849153 4.711693 3.515118 2.171809 1.093040 48 H 5.881385 4.241643 2.830941 2.174930 1.092708 16 17 18 19 20 16 C 0.000000 17 C 2.433321 0.000000 18 C 2.229695 1.371871 0.000000 19 C 7.740755 6.611451 5.699880 0.000000 20 C 3.597256 2.535839 1.469538 4.230437 0.000000 21 C 4.722832 3.029003 2.502970 3.717952 1.403073 22 C 5.979350 4.406670 3.774515 2.452440 2.424829 23 C 6.327856 5.207201 4.270654 1.429236 2.801202 24 C 5.545033 4.944349 3.764555 2.452855 2.425106 25 C 4.161398 3.763888 2.486768 3.718974 1.402459 26 C 3.865336 6.248181 5.757879 10.295887 6.765829 27 C 4.872881 7.237980 6.553766 10.527724 7.370426 28 C 6.127708 8.531068 7.906742 11.862530 8.750319 29 C 6.579260 8.992339 8.555218 12.914393 9.549921 30 C 5.874878 8.222856 7.968384 12.735882 9.099139 31 C 4.533498 6.861070 6.616159 11.495570 7.771084 32 H 6.766649 7.938111 7.054417 8.902588 7.150097 33 H 5.732909 7.627693 7.224649 11.299222 8.088717 34 H 2.431060 4.181524 3.166408 7.104313 3.778836 35 H 2.119283 4.263773 4.332874 9.803785 5.702936 36 H 3.492116 1.080562 2.215685 6.607516 2.940389 37 H 4.829222 2.742004 2.729826 4.583341 2.163138 38 H 6.866915 5.070018 4.648529 2.674750 3.408171 39 H 6.187048 5.883378 4.634019 2.675892 3.408471 40 H 3.783199 4.034598 2.687246 4.593216 2.152228 41 H 4.889327 7.133892 6.273796 9.762184 6.903706 42 H 7.643479 10.059036 9.631591 13.931790 10.620129 43 H 6.520707 8.784628 8.671308 13.631088 9.876853 44 H 3.383729 5.143335 5.012088 9.889191 6.133644 45 H 2.554147 3.924899 3.538971 8.136073 4.485796 46 H 2.767143 4.797974 4.189081 8.574515 5.085191 47 H 2.690778 4.482559 4.395140 9.433943 5.581216 48 H 3.436310 5.707169 5.403769 10.242326 6.526814 21 22 23 24 25 21 C 0.000000 22 C 1.385203 0.000000 23 C 2.411816 1.402741 0.000000 24 C 2.790074 2.427806 1.401745 0.000000 25 C 2.415414 2.790016 2.411793 1.386223 0.000000 26 C 8.038719 9.080457 9.035663 7.927222 6.716366 27 C 8.702546 9.610732 9.366149 8.144269 7.059313 28 C 10.085841 10.994177 10.725083 9.481172 8.420624 29 C 10.849312 11.857325 11.714446 10.524964 9.383023 30 C 10.333166 11.441174 11.461186 10.366237 9.135291 31 C 8.979335 10.111186 10.192693 9.150216 7.887607 32 H 7.922819 8.373478 8.107626 7.346552 6.837440 33 H 9.103570 10.068853 10.130469 9.229310 8.171940 34 H 5.108974 6.003744 5.850934 4.734175 3.541315 35 H 6.804338 8.074435 8.403728 7.546529 6.171362 36 H 2.932344 4.252799 5.275536 5.288168 4.291232 37 H 1.085076 2.133078 3.389864 3.874911 3.403885 38 H 2.147336 1.084662 2.159171 3.410175 3.874649 39 H 3.874843 3.410468 2.158384 1.084778 2.148391 40 H 3.397309 3.874184 3.395171 2.143039 1.084191 41 H 8.253293 9.046862 8.671144 7.397518 6.413861 42 H 11.926516 12.923490 12.751658 11.541532 10.421492 43 H 11.064682 12.224890 12.327787 11.278517 10.014882 44 H 7.098115 8.256968 8.570627 7.793872 6.557331 45 H 5.426013 6.527689 6.827931 6.109300 4.918565 46 H 6.442094 7.429285 7.308234 6.150784 4.920436 47 H 6.779017 7.935141 8.090051 7.124717 5.812747 48 H 7.832578 8.935468 8.935621 7.822567 6.540387 26 27 28 29 30 26 C 0.000000 27 C 1.395910 0.000000 28 C 2.410304 1.386701 0.000000 29 C 2.829280 2.430473 1.386428 0.000000 30 C 2.445868 2.787276 2.383030 1.391386 0.000000 31 C 1.396727 2.380961 2.724299 2.396730 1.385629 32 H 5.638293 5.629434 6.454825 7.218839 7.226503 33 H 3.163231 3.683932 4.097654 4.094847 3.621586 34 H 3.196218 3.611383 4.996520 5.879397 5.636228 35 H 2.765113 4.043005 5.001112 5.058357 4.105298 36 H 7.302316 8.314190 9.602142 10.032831 9.218692 37 H 8.341809 9.146920 10.517389 11.167287 10.526690 38 H 10.058678 10.634546 12.020287 12.854103 12.391849 39 H 8.150251 8.182481 9.464980 10.601091 10.584239 40 H 5.897464 6.123890 7.462344 8.473563 8.317771 41 H 2.147496 1.082750 2.148322 3.405875 3.869937 42 H 3.913246 3.406977 2.148860 1.084163 2.164793 43 H 3.413056 3.871190 3.380956 2.164689 1.084449 44 H 2.742013 3.991974 4.931934 4.989356 4.054719 45 H 3.462761 4.491335 5.717433 6.141308 5.436164 46 H 3.324127 3.653949 4.733631 5.438515 5.221745 47 H 4.007962 4.727077 5.638551 5.958997 5.404778 48 H 2.666614 3.192119 3.927453 4.234300 3.845796 31 32 33 34 35 31 C 0.000000 32 H 6.485886 0.000000 33 H 3.118420 4.162490 0.000000 34 H 4.435591 5.020107 4.971529 0.000000 35 H 2.833864 7.123859 4.783826 3.479599 0.000000 36 H 7.858932 8.741180 8.550650 5.223977 5.207010 37 H 9.149366 8.377515 9.278950 5.637164 6.817712 38 H 11.045744 9.127333 10.908440 7.027145 8.943018 39 H 9.445599 7.402172 9.505396 5.022511 8.084622 40 H 7.129634 6.475853 7.585942 2.757318 5.630154 41 H 3.369531 5.288584 4.240764 3.171405 4.523045 42 H 3.390734 8.002107 4.862010 6.933425 6.065334 43 H 2.136356 8.015614 4.126202 6.557514 4.577489 44 H 2.809096 5.155181 2.682106 3.643059 2.561367 45 H 4.107628 4.597731 3.789304 2.556659 3.021118 46 H 4.247832 7.419810 6.259201 2.651605 3.062893 47 H 4.427760 8.597277 6.840036 3.881778 2.513497 48 H 3.064318 7.889440 5.744997 3.746691 2.475770 36 37 38 39 40 36 H 0.000000 37 H 2.312865 0.000000 38 H 4.712843 2.457189 0.000000 39 H 6.302140 4.959649 4.305822 0.000000 40 H 4.763131 4.300683 4.958828 2.472909 0.000000 41 H 8.210928 8.808441 10.092387 7.334073 5.433694 42 H 11.095616 12.250396 13.925612 11.576171 9.491738 43 H 9.731316 11.175117 13.144403 11.548652 9.238897 44 H 6.034510 7.109553 9.064485 8.308923 6.115125 45 H 4.830500 5.527234 7.346042 6.681091 4.607100 46 H 5.808963 6.878073 8.454567 6.377227 4.041247 47 H 5.372684 6.965343 8.864407 7.543121 5.155856 48 H 6.703278 8.112589 9.924790 8.087700 5.702731 41 42 43 44 45 41 H 0.000000 42 H 4.291289 0.000000 43 H 4.953930 2.522943 0.000000 44 H 4.477062 5.989581 4.533646 0.000000 45 H 4.567111 7.200579 6.087147 1.772236 0.000000 46 H 3.494829 6.393027 6.056471 4.767277 4.408128 47 H 4.896581 6.872469 5.984037 4.909723 4.823196 48 H 3.556774 5.130745 4.542090 4.415796 4.737551 46 47 48 46 H 0.000000 47 H 1.775401 0.000000 48 H 1.774650 1.771091 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2295882 0.0722157 0.0655256 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2351114404 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-53453.chk" B after Tr= -0.000019 -0.000005 0.000008 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40649283. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2403. Iteration 1 A*A^-1 deviation from orthogonality is 3.08D-15 for 1362 733. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 2403. Iteration 1 A^-1*A deviation from orthogonality is 3.11D-15 for 1100 308. Error on total polarization charges = 0.00935 SCF Done: E(RAPF) = -1794.20712089 A.U. after 4 cycles NFock= 4 Conv=0.36D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000085 0.000000263 0.000000008 2 9 0.000000287 0.000000790 0.000000473 3 9 -0.000000017 0.000000704 0.000000074 4 8 -0.000000031 0.000000063 -0.000000138 5 7 0.000000401 0.000000106 0.000000387 6 7 0.000000439 -0.000000403 0.000000462 7 7 0.000000377 -0.000000116 0.000000561 8 7 -0.000000230 0.000000005 -0.000000162 9 7 -0.000000465 -0.000001645 -0.000000884 10 6 0.000000450 -0.000000542 0.000000572 11 6 0.000000486 0.000000041 0.000000663 12 6 0.000000313 0.000000017 0.000000316 13 6 0.000000124 0.000000398 0.000000134 14 6 -0.000000014 0.000000371 0.000000030 15 6 -0.000000259 0.000000591 -0.000000195 16 6 -0.000000025 0.000000129 -0.000000106 17 6 -0.000000057 -0.000000066 -0.000000226 18 6 -0.000000131 -0.000000358 -0.000000116 19 6 -0.000000360 -0.000001429 -0.000000731 20 6 -0.000000216 -0.000000515 -0.000000374 21 6 -0.000000171 -0.000000758 -0.000000458 22 6 -0.000000160 -0.000001055 -0.000000548 23 6 -0.000000400 -0.000001089 -0.000000622 24 6 -0.000000436 -0.000000892 -0.000000639 25 6 -0.000000275 -0.000000650 -0.000000433 26 6 0.000000117 0.000000520 0.000000190 27 6 0.000000057 0.000000493 0.000000087 28 6 0.000000002 0.000000707 0.000000240 29 6 0.000000180 0.000000986 0.000000315 30 6 0.000000206 0.000000996 0.000000452 31 6 0.000000097 0.000000801 0.000000380 32 1 0.000000527 -0.000000618 0.000000518 33 1 0.000000571 0.000000271 0.000000770 34 1 -0.000000132 -0.000000078 0.000000016 35 1 0.000000036 0.000000642 0.000000132 36 1 -0.000000100 -0.000000207 -0.000000147 37 1 -0.000000126 -0.000000686 -0.000000267 38 1 -0.000000217 -0.000001204 -0.000000502 39 1 -0.000000431 -0.000000982 -0.000000701 40 1 -0.000000327 -0.000000480 -0.000000490 41 1 -0.000000083 0.000000340 -0.000000022 42 1 0.000000159 0.000001135 0.000000408 43 1 0.000000275 0.000001186 0.000000580 44 1 0.000000336 0.000000293 0.000000453 45 1 0.000000221 -0.000000009 0.000000332 46 1 -0.000000337 0.000000459 -0.000000344 47 1 -0.000000341 0.000000683 -0.000000297 48 1 -0.000000235 0.000000793 -0.000000152 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001645 RMS 0.000000498 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000144 RMS 0.000000036 Search for a local minimum. Step number 45 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 45 DE= 7.00D-11 DEPred=-9.64D-12 R=-7.26D+00 Trust test=-7.26D+00 RLast= 7.47D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 0 0 -1 ITU= 0 0 -1 0 0 0 0 0 0 0 0 0 1 0 0 1 1 -1 1 -1 ITU= 1 -1 -1 1 0 Eigenvalues --- 0.00214 0.00263 0.00299 0.00397 0.00486 Eigenvalues --- 0.00808 0.00944 0.01272 0.01414 0.01629 Eigenvalues --- 0.01794 0.01911 0.02048 0.02067 0.02073 Eigenvalues --- 0.02129 0.02141 0.02161 0.02175 0.02185 Eigenvalues --- 0.02191 0.02202 0.02212 0.02226 0.02231 Eigenvalues --- 0.02238 0.02255 0.02268 0.02300 0.02409 Eigenvalues --- 0.02451 0.02491 0.03106 0.04567 0.04663 Eigenvalues --- 0.04870 0.05092 0.05469 0.05551 0.05581 Eigenvalues --- 0.05786 0.06020 0.06082 0.06696 0.07116 Eigenvalues --- 0.07375 0.08471 0.08608 0.09813 0.12553 Eigenvalues --- 0.14994 0.15467 0.15830 0.15901 0.15942 Eigenvalues --- 0.15996 0.16000 0.16002 0.16007 0.16016 Eigenvalues --- 0.16022 0.16104 0.16141 0.16868 0.18546 Eigenvalues --- 0.19018 0.19238 0.20590 0.22028 0.22042 Eigenvalues --- 0.22352 0.22858 0.22945 0.23336 0.23768 Eigenvalues --- 0.24023 0.24646 0.24672 0.24790 0.24965 Eigenvalues --- 0.25055 0.25139 0.25810 0.26018 0.26747 Eigenvalues --- 0.27240 0.28173 0.29320 0.29438 0.30935 Eigenvalues --- 0.32100 0.33581 0.34450 0.34487 0.34534 Eigenvalues --- 0.34635 0.34687 0.34813 0.34865 0.35343 Eigenvalues --- 0.35415 0.35450 0.35462 0.35495 0.35526 Eigenvalues --- 0.35688 0.35925 0.35969 0.36428 0.36920 Eigenvalues --- 0.39427 0.40566 0.40989 0.41926 0.42311 Eigenvalues --- 0.42865 0.43930 0.45366 0.45620 0.46581 Eigenvalues --- 0.46733 0.46815 0.46987 0.47518 0.47530 Eigenvalues --- 0.47984 0.48592 0.49427 0.51023 0.51523 Eigenvalues --- 0.52282 0.53615 0.54174 0.56081 0.59191 Eigenvalues --- 0.63207 0.67598 1.26149 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 45 44 43 42 41 40 39 38 37 36 RFO step: Lambda=-2.17475538D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.13570876D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002086 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28399 0.00000 0.00000 0.00000 0.00000 3.28399 R2 3.24078 0.00000 0.00000 0.00000 0.00000 3.24078 R3 2.56039 -0.00000 0.00000 0.00000 0.00000 2.56040 R4 2.54003 0.00000 0.00000 0.00000 0.00000 2.54003 R5 2.65202 -0.00000 0.00000 -0.00000 -0.00000 2.65202 R6 1.84701 0.00000 0.00000 0.00000 0.00000 1.84701 R7 2.55187 0.00000 0.00000 0.00000 0.00000 2.55187 R8 2.54376 -0.00000 0.00000 -0.00000 -0.00000 2.54375 R9 2.73198 -0.00000 0.00000 -0.00000 -0.00000 2.73198 R10 2.49770 -0.00000 0.00000 -0.00000 -0.00000 2.49770 R11 2.56659 0.00000 0.00000 0.00000 0.00000 2.56659 R12 2.49786 -0.00000 0.00000 -0.00000 -0.00000 2.49785 R13 2.46561 -0.00000 0.00000 -0.00000 -0.00000 2.46561 R14 2.60519 0.00000 0.00000 -0.00000 -0.00000 2.60519 R15 2.19787 -0.00000 0.00000 -0.00000 -0.00000 2.19787 R16 2.04441 0.00000 0.00000 0.00000 0.00000 2.04441 R17 2.04293 -0.00000 0.00000 -0.00000 -0.00000 2.04293 R18 2.93706 -0.00000 0.00000 -0.00000 -0.00000 2.93706 R19 2.06209 0.00000 0.00000 0.00000 0.00000 2.06209 R20 2.06233 0.00000 0.00000 0.00000 0.00000 2.06233 R21 2.95973 0.00000 0.00000 0.00000 0.00000 2.95973 R22 2.88182 0.00000 0.00000 -0.00000 -0.00000 2.88182 R23 2.89967 -0.00000 0.00000 -0.00000 -0.00000 2.89967 R24 2.84265 0.00000 0.00000 -0.00000 -0.00000 2.84265 R25 2.06638 0.00000 0.00000 0.00000 0.00000 2.06638 R26 2.06435 -0.00000 0.00000 -0.00000 -0.00000 2.06435 R27 2.06555 0.00000 0.00000 0.00000 0.00000 2.06555 R28 2.06492 0.00000 0.00000 0.00000 0.00000 2.06492 R29 2.59246 -0.00000 0.00000 -0.00000 -0.00000 2.59246 R30 2.04197 0.00000 0.00000 0.00000 0.00000 2.04197 R31 2.77702 -0.00000 0.00000 -0.00000 -0.00000 2.77702 R32 2.70086 0.00000 0.00000 0.00000 0.00000 2.70086 R33 2.65142 -0.00000 0.00000 -0.00000 -0.00000 2.65142 R34 2.65026 -0.00000 0.00000 -0.00000 -0.00000 2.65026 R35 2.61765 -0.00000 0.00000 0.00000 0.00000 2.61765 R36 2.05050 0.00000 0.00000 0.00000 0.00000 2.05050 R37 2.65080 -0.00000 0.00000 -0.00000 -0.00000 2.65080 R38 2.04971 0.00000 0.00000 0.00000 0.00000 2.04971 R39 2.64891 -0.00000 0.00000 0.00000 0.00000 2.64891 R40 2.61958 -0.00000 0.00000 -0.00000 -0.00000 2.61958 R41 2.04993 -0.00000 0.00000 -0.00000 -0.00000 2.04993 R42 2.04882 0.00000 0.00000 0.00000 0.00000 2.04882 R43 2.63789 0.00000 0.00000 0.00000 0.00000 2.63789 R44 2.63943 0.00000 0.00000 -0.00000 -0.00000 2.63943 R45 2.62049 -0.00000 0.00000 -0.00000 -0.00000 2.62049 R46 2.04610 -0.00000 0.00000 -0.00000 -0.00000 2.04610 R47 2.61997 0.00000 0.00000 0.00000 0.00000 2.61997 R48 2.62934 0.00000 0.00000 -0.00000 -0.00000 2.62934 R49 2.04877 -0.00000 0.00000 -0.00000 -0.00000 2.04877 R50 2.61846 0.00000 0.00000 0.00000 0.00000 2.61846 R51 2.04931 0.00000 0.00000 0.00000 0.00000 2.04931 A1 1.56409 -0.00000 0.00000 -0.00000 -0.00000 1.56409 A2 1.85758 -0.00000 0.00000 -0.00000 -0.00000 1.85758 A3 1.91338 0.00000 0.00000 0.00000 0.00000 1.91338 A4 2.11061 0.00000 0.00000 0.00000 0.00000 2.11061 A5 2.25878 -0.00000 0.00000 -0.00000 -0.00000 2.25878 A6 1.78734 -0.00000 0.00000 -0.00000 -0.00000 1.78733 A7 1.78476 0.00000 0.00000 -0.00000 -0.00000 1.78476 A8 1.96107 0.00000 0.00000 0.00000 0.00000 1.96107 A9 2.01072 -0.00000 0.00000 0.00000 0.00000 2.01072 A10 2.12132 0.00000 0.00000 0.00000 0.00000 2.12132 A11 2.15113 -0.00000 0.00000 -0.00000 -0.00000 2.15113 A12 1.92858 0.00000 0.00000 0.00000 0.00000 1.92858 A13 2.14607 0.00000 0.00000 0.00000 0.00000 2.14607 A14 2.20848 -0.00000 0.00000 -0.00000 -0.00000 2.20848 A15 1.96939 0.00000 0.00000 0.00000 0.00000 1.96939 A16 1.89858 -0.00000 0.00000 -0.00000 -0.00000 1.89858 A17 1.85784 -0.00000 0.00000 0.00000 0.00000 1.85784 A18 1.92835 -0.00000 0.00000 -0.00000 -0.00000 1.92835 A19 1.91199 -0.00000 0.00000 0.00000 0.00000 1.91199 A20 1.89515 0.00000 0.00000 -0.00000 -0.00000 1.89515 A21 1.91794 0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000126 0.000006 NO RMS Displacement 0.000021 0.000004 NO Predicted change in Energy=-8.298878D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965001 7.977809 6.696178 2 9 0 -2.000555 10.814030 2.790447 3 9 0 2.384595 9.355882 -0.047432 4 8 0 1.084290 8.430108 4.473324 5 7 0 1.112230 11.209734 5.093614 6 7 0 2.117111 10.937279 5.953580 7 7 0 2.694585 12.634687 4.573023 8 7 0 -0.488042 7.380426 6.491698 9 7 0 3.764717 4.202456 11.976113 10 6 0 3.038849 11.816509 5.600995 11 6 0 1.474405 12.219257 4.280183 12 6 0 -0.110569 10.438698 5.111383 13 6 0 -0.053996 9.196425 4.179093 14 6 0 -1.351648 8.342113 4.377330 15 6 0 -1.365899 7.116374 3.454368 16 6 0 -1.473548 7.894168 5.808170 17 6 0 -2.183207 7.277924 8.052647 18 6 0 -0.863213 7.031636 7.771602 19 6 0 2.980862 4.684895 11.265099 20 6 0 0.124512 6.436283 8.682369 21 6 0 -0.109832 6.366584 10.063976 22 6 0 0.820469 5.791120 10.913783 23 6 0 2.016709 5.277015 10.391876 24 6 0 2.266416 5.348563 9.014409 25 6 0 1.326435 5.923411 8.173220 26 6 0 0.067776 9.647529 2.727445 27 6 0 1.184460 9.289986 1.969984 28 6 0 1.297015 9.716452 0.655299 29 6 0 0.330567 10.498861 0.042114 30 6 0 -0.788111 10.862854 0.785098 31 6 0 -0.898398 10.436317 2.098822 32 1 0 3.991812 11.872402 6.110064 33 1 0 0.826360 12.616686 3.511548 34 1 0 0.907649 7.989445 5.327673 35 1 0 -2.211409 8.975224 4.141364 36 1 0 -2.733400 7.070029 8.959114 37 1 0 -1.019815 6.780995 10.485382 38 1 0 0.631584 5.744551 11.980856 39 1 0 3.191745 4.951478 8.610884 40 1 0 1.515244 5.972317 7.106716 41 1 0 1.959311 8.679505 2.416376 42 1 0 0.452554 10.813422 -0.988215 43 1 0 -1.576569 11.472909 0.358253 44 1 0 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6.342567 9.528589 4.981528 5.922408 18 C 2.543481 6.357040 8.779958 4.077638 5.341395 19 C 8.189726 11.584495 12.253449 7.984473 9.173469 20 C 3.983259 7.641683 9.478474 4.755268 6.053147 21 C 4.700011 8.732630 10.835066 6.077784 7.046563 22 C 6.074502 9.958733 11.631949 6.965154 7.957441 23 C 6.765346 10.226371 11.213904 6.770574 8.005425 24 C 6.297210 9.317514 9.909063 5.613804 7.145495 25 C 4.981830 7.997578 8.971102 4.475644 6.121688 26 C 5.266550 2.375434 3.626658 2.358709 3.021609 27 C 6.424698 3.624940 2.348326 2.648798 3.667112 28 C 7.594727 4.078909 1.344125 4.034507 4.686435 29 C 7.841750 3.617567 2.352329 4.948076 5.160813 30 C 6.928435 2.343892 3.609727 4.798661 4.721751 31 C 5.608101 1.354903 4.068389 3.687030 3.689116 32 H 7.994287 6.931699 6.843301 4.793953 3.124786 33 H 6.784944 3.429431 5.072206 4.303367 2.136391 34 H 4.107355 4.782619 5.739361 0.977393 3.235259 35 H 2.844260 2.291428 6.230101 3.356929 4.116599 36 H 2.449200 7.253072 10.608339 6.045402 6.846029 37 H 4.424271 8.742953 11.364867 6.579641 7.295924 38 H 6.771314 10.820877 12.680476 7.986251 8.805303 39 H 7.122520 9.757406 9.747651 5.801865 7.474044 40 H 4.925763 7.377886 7.961540 3.627839 5.625437 41 H 6.561855 4.514052 2.590116 2.249199 3.779843 42 H 8.875262 4.505112 2.596590 5.992302 6.130325 43 H 7.369719 2.555279 4.509679 5.768242 5.451838 44 H 4.154730 2.315654 6.152687 3.361341 2.072818 45 H 3.493929 3.843434 6.773107 2.724635 2.043144 46 H 4.209979 4.652466 5.472929 2.626608 5.185005 47 H 3.464777 4.390635 6.573843 3.943764 5.962005 48 H 4.611188 3.469977 4.882251 3.361988 5.264101 6 7 8 9 10 6 N 0.000000 7 N 2.262876 0.000000 8 N 4.441577 6.435657 0.000000 9 N 9.183864 11.271799 7.633104 0.000000 10 C 1.321727 1.358182 5.736824 9.957049 0.000000 11 C 2.203814 1.321808 5.670651 11.346452 2.086681 12 C 2.433195 3.602927 3.376504 10.051521 3.472307 13 C 3.300468 4.419448 2.972270 10.015779 4.295619 14 C 4.609962 5.902244 2.478146 10.052635 5.731078 15 C 5.742538 6.941952 3.172653 10.365051 6.789778 16 C 4.708981 6.432063 1.304747 8.894475 5.982425 17 C 6.024094 8.037135 2.306655 7.760792 7.340247 18 C 5.238472 7.367700 1.378609 6.862937 6.544664 19 C 8.249279 10.395433 6.487260 1.163064 9.107434 20 C 5.628118 7.868432 2.462858 5.393499 6.850917 21 C 6.538034 8.792294 3.732572 4.832375 7.715833 22 C 7.264148 9.515878 4.877799 3.510128 8.333800 23 C 7.193549 9.404994 5.090138 2.592299 8.170820 24 C 6.373752 8.543818 4.252008 3.511433 7.354072 25 C 5.539931 7.737859 2.871016 4.834140 6.654119 26 C 4.033755 4.385133 4.429254 11.351390 4.667873 27 C 4.410494 4.499257 5.185515 11.517956 4.796491 28 C 5.498615 5.081128 6.535059 12.831779 5.648375 29 C 6.191073 5.538905 7.210540 13.923306 6.322353 30 C 5.929508 5.442145 6.691983 13.795941 6.224785 31 C 4.919698 4.885082 5.366957 12.576429 5.447207 32 H 2.100819 2.150900 6.355516 9.658684 1.081856 33 H 3.232641 2.148794 6.166633 12.291545 3.146614 34 H 3.247197 5.033975 1.916719 8.167367 4.388979 35 H 5.086244 6.135696 3.322265 10.948822 6.145619 36 H 6.893208 8.925594 3.350540 7.716915 8.192978 37 H 6.903059 9.111446 4.073280 5.635858 8.104714 38 H 8.093162 10.325015 5.836138 3.492077 9.130511 39 H 6.636710 8.693859 4.891990 3.494868 7.497430 40 H 5.132526 7.224792 2.524713 5.648324 6.224400 41 H 4.199317 4.564561 4.928021 10.709437 4.598695 42 H 7.139652 6.266665 8.283676 14.924782 7.149322 43 H 6.725910 6.112019 7.453351 14.709300 6.993318 44 H 3.260680 3.958118 4.089053 10.982971 4.117751 45 H 2.519289 4.186327 2.765974 9.227462 3.748317 46 H 5.644308 6.975035 2.990951 9.638832 6.676216 47 H 6.640193 7.930156 3.470088 10.544166 7.749321 48 H 6.089314 6.953962 4.179879 11.327721 6.994901 11 12 13 14 15 11 C 0.000000 12 C 2.524565 0.000000 13 C 3.388767 1.554223 0.000000 14 C 4.798777 2.544559 1.566221 0.000000 15 C 5.898196 3.919106 2.563772 1.534438 0.000000 16 C 5.452666 2.969488 2.522874 1.504266 2.481318 17 C 7.212932 4.789296 4.818569 3.915603 4.673143 18 C 6.675768 4.387632 4.271682 3.671104 4.347228 19 C 10.383885 8.973929 8.931727 8.921169 9.263582 20 C 7.392175 5.369034 5.284860 4.934025 5.478672 21 C 8.379491 6.411731 6.530159 6.146769 6.769551 22 C 9.260303 7.492306 7.597159 7.345125 7.885390 23 C 9.265075 7.684523 7.632055 7.544231 7.934375 24 C 8.381325 6.840551 6.600805 6.599563 6.872621 25 C 7.403736 5.641599 5.345209 5.237464 5.562318 26 C 3.317135 2.518118 1.524993 2.537912 2.998431 27 C 3.741886 3.586785 2.534302 3.622929 3.665012 28 C 4.408546 4.728596 3.809564 4.770507 4.656855 29 C 4.714801 5.088783 4.354173 5.125964 5.095360 30 C 4.378861 4.399514 3.851638 4.424459 4.636265 31 C 3.683396 3.113874 2.564737 3.127735 3.616364 32 H 3.131471 4.458968 5.220925 6.634596 7.640522 33 H 1.081069 2.860234 3.594277 4.874964 5.921376 34 H 4.394287 2.661276 1.923745 2.476277 3.072547 35 H 4.912051 2.737923 2.169051 1.093480 2.154570 36 H 8.130964 5.747365 5.877871 4.951786 5.672252 37 H 8.619763 6.563945 6.821758 6.313121 7.047511 38 H 10.096165 8.353171 8.558795 8.276119 8.864132 39 H 8.632777 7.298038 6.942274 7.075437 7.214468 40 H 6.856765 5.154918 4.629078 4.613519 4.790564 41 H 4.029734 3.826517 2.725396 3.862852 3.818092 42 H 5.547663 6.136989 5.438046 6.176697 6.059000 43 H 5.024640 5.080452 4.701002 5.099553 5.348804 44 H 2.722202 1.091211 2.189401 2.814669 4.226143 45 H 3.300997 1.091336 2.177555 2.731171 4.177299 46 H 6.082141 4.225620 2.786890 2.169896 1.092406 47 H 6.849158 4.711692 3.515118 2.171809 1.093040 48 H 5.881393 4.241643 2.830940 2.174930 1.092708 16 17 18 19 20 16 C 0.000000 17 C 2.433321 0.000000 18 C 2.229695 1.371871 0.000000 19 C 7.740755 6.611449 5.699879 0.000000 20 C 3.597256 2.535838 1.469538 4.230436 0.000000 21 C 4.722830 3.029005 2.502969 3.717952 1.403073 22 C 5.979348 4.406671 3.774514 2.452439 2.424829 23 C 6.327855 5.207199 4.270653 1.429236 2.801201 24 C 5.545034 4.944346 3.764555 2.452855 2.425106 25 C 4.161400 3.763885 2.486768 3.718974 1.402459 26 C 3.865336 6.248178 5.757878 10.295889 6.765829 27 C 4.872882 7.237980 6.553768 10.527729 7.370429 28 C 6.127709 8.531068 7.906743 11.862536 8.750322 29 C 6.579259 8.992338 8.555218 12.914397 9.549922 30 C 5.874877 8.222852 7.968383 12.735885 9.099138 31 C 4.533496 6.861066 6.616157 11.495571 7.771082 32 H 6.766656 7.938118 7.054430 8.902621 7.150116 33 H 5.732907 7.627677 7.224645 11.299236 8.088718 34 H 2.431061 4.181524 3.166408 7.104315 3.778837 35 H 2.119283 4.263773 4.332874 9.803785 5.702936 36 H 3.492117 1.080562 2.215685 6.607513 2.940388 37 H 4.829217 2.742009 2.729825 4.583342 2.163138 38 H 6.866913 5.070020 4.648529 2.674750 3.408171 39 H 6.187050 5.883374 4.634019 2.675892 3.408471 40 H 3.783202 4.034593 2.687245 4.593216 2.152228 41 H 4.889330 7.133894 6.273800 9.762191 6.903710 42 H 7.643479 10.059035 9.631591 13.931794 10.620130 43 H 6.520704 8.784623 8.671305 13.631089 9.876851 44 H 3.383721 5.143320 5.012078 9.889189 6.133637 45 H 2.554146 3.924888 3.538964 8.136071 4.485791 46 H 2.767143 4.797979 4.189082 8.574511 5.085190 47 H 2.690779 4.482567 4.395142 9.433940 5.581217 48 H 3.436310 5.707173 5.403770 10.242323 6.526813 21 22 23 24 25 21 C 0.000000 22 C 1.385203 0.000000 23 C 2.411816 1.402741 0.000000 24 C 2.790074 2.427806 1.401745 0.000000 25 C 2.415414 2.790016 2.411793 1.386223 0.000000 26 C 8.038709 9.080449 9.035665 7.927234 6.716378 27 C 8.702538 9.610727 9.366154 8.144283 7.059328 28 C 10.085834 10.994171 10.725087 9.481187 8.420638 29 C 10.849304 11.857318 11.714450 10.524977 9.383036 30 C 10.333155 11.441165 11.461187 10.366248 9.135302 31 C 8.979324 10.111177 10.192694 9.150226 7.887618 32 H 7.922811 8.373477 8.107655 7.346610 6.837494 33 H 9.103546 10.068836 10.130480 9.229347 8.171975 34 H 5.108965 6.003737 5.850936 4.734187 3.541329 35 H 6.804334 8.074432 8.403727 7.546532 6.171366 36 H 2.932348 4.252801 5.275532 5.288162 4.291226 37 H 1.085076 2.133079 3.389864 3.874911 3.403885 38 H 2.147336 1.084662 2.159171 3.410175 3.874649 39 H 3.874844 3.410468 2.158383 1.084778 2.148391 40 H 3.397309 3.874184 3.395171 2.143039 1.084191 41 H 8.253287 9.046858 8.671150 7.397535 6.413878 42 H 11.926508 12.923484 12.751662 11.541545 10.421505 43 H 11.064670 12.224881 12.327787 11.278527 10.014892 44 H 7.098091 8.256948 8.570624 7.793884 6.557344 45 H 5.425989 6.527669 6.827928 6.109314 4.918581 46 H 6.442098 7.429287 7.308231 6.150776 4.920428 47 H 6.779025 7.935148 8.090048 7.124706 5.812736 48 H 7.832579 8.935469 8.935619 7.822562 6.540382 26 27 28 29 30 26 C 0.000000 27 C 1.395911 0.000000 28 C 2.410304 1.386701 0.000000 29 C 2.829280 2.430473 1.386428 0.000000 30 C 2.445868 2.787276 2.383030 1.391386 0.000000 31 C 1.396727 2.380961 2.724299 2.396730 1.385629 32 H 5.638282 5.629419 6.454805 7.218818 7.226486 33 H 3.163251 3.683963 4.097686 4.094870 3.621598 34 H 3.196219 3.611385 4.996522 5.879398 5.636228 35 H 2.765112 4.043004 5.001110 5.058355 4.105295 36 H 7.302314 8.314190 9.602142 10.032829 9.218688 37 H 8.341789 9.146904 10.517373 11.167269 10.526669 38 H 10.058665 10.634535 12.020276 12.854090 12.391835 39 H 8.150272 8.182505 9.465004 10.601114 10.584259 40 H 5.897488 6.123917 7.462369 8.473586 8.317792 41 H 2.147496 1.082750 2.148322 3.405875 3.869937 42 H 3.913246 3.406977 2.148860 1.084163 2.164793 43 H 3.413056 3.871190 3.380956 2.164689 1.084449 44 H 2.742013 3.991975 4.931935 4.989357 4.054720 45 H 3.462761 4.491334 5.717432 6.141308 5.436164 46 H 3.324130 3.653954 4.733637 5.438520 5.221748 47 H 4.007964 4.727080 5.638554 5.958999 5.404779 48 H 2.666615 3.192121 3.927456 4.234303 3.845799 31 32 33 34 35 31 C 0.000000 32 H 6.485873 0.000000 33 H 3.118428 4.162490 0.000000 34 H 4.435591 5.020114 4.971546 0.000000 35 H 2.833861 7.123858 4.783822 3.479599 0.000000 36 H 7.858927 8.741186 8.550630 5.223976 5.207010 37 H 9.149345 8.377483 9.278901 5.637147 6.817704 38 H 11.045729 9.127316 10.908408 7.027134 8.943014 39 H 9.445617 7.402256 9.505455 5.022530 8.084628 40 H 7.129655 6.475933 7.586003 2.757349 5.630161 41 H 3.369531 5.288570 4.240798 3.171407 4.523045 42 H 3.390734 8.002084 4.862033 6.933426 6.065332 43 H 2.136356 8.015596 4.126205 6.557514 4.577486 44 H 2.809096 5.155181 2.682095 3.643057 2.561363 45 H 4.107629 4.597736 3.789298 2.556657 3.021122 46 H 4.247834 7.419810 6.259220 2.651603 3.062893 47 H 4.427761 8.597278 6.840044 3.881777 2.513497 48 H 3.064320 7.889434 5.745012 3.746688 2.475770 36 37 38 39 40 36 H 0.000000 37 H 2.312878 0.000000 38 H 4.712848 2.457190 0.000000 39 H 6.302131 4.959649 4.305822 0.000000 40 H 4.763122 4.300682 4.958828 2.472910 0.000000 41 H 8.210930 8.808427 10.092378 7.334099 5.433724 42 H 11.095614 12.250378 13.925600 11.576194 9.491761 43 H 9.731311 11.175095 13.144387 11.548670 9.238916 44 H 6.034494 7.109512 9.064455 8.308948 6.115155 45 H 4.830489 5.527193 7.346013 6.681117 4.607134 46 H 5.808968 6.878080 8.454571 6.377215 4.041230 47 H 5.372693 6.965359 8.864418 7.543104 5.155834 48 H 6.703283 8.112592 9.924793 8.087692 5.702722 41 42 43 44 45 41 H 0.000000 42 H 4.291289 0.000000 43 H 4.953930 2.522943 0.000000 44 H 4.477063 5.989583 4.533647 0.000000 45 H 4.567110 7.200579 6.087148 1.772236 0.000000 46 H 3.494834 6.393032 6.056474 4.767274 4.408127 47 H 4.896584 6.872471 5.984037 4.909719 4.823197 48 H 3.556775 5.130748 4.542093 4.415795 4.737552 46 47 48 46 H 0.000000 47 H 1.775401 0.000000 48 H 1.774650 1.771091 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2295883 0.0722156 0.0655256 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2348897772 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-53453.chk" B after Tr= 0.000017 0.000005 -0.000008 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40649283. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 221. Iteration 1 A*A^-1 deviation from orthogonality is 2.58D-15 for 1100 308. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 221. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2797 367. Error on total polarization charges = 0.00935 SCF Done: E(RAPF) = -1794.20712089 A.U. after 3 cycles NFock= 3 Conv=0.83D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000009 0.000000207 0.000000040 2 9 0.000000244 0.000000825 0.000000444 3 9 -0.000000022 0.000000687 0.000000095 4 8 -0.000000032 0.000000075 -0.000000065 5 7 0.000000359 -0.000000161 0.000000593 6 7 0.000000265 -0.000000234 0.000000317 7 7 0.000000733 -0.000000148 0.000000685 8 7 -0.000000077 -0.000000088 -0.000000273 9 7 -0.000000411 -0.000001675 -0.000000835 10 6 0.000000439 -0.000000421 0.000000517 11 6 0.000000439 -0.000000024 0.000000632 12 6 0.000000326 0.000000217 0.000000347 13 6 0.000000036 0.000000275 0.000000144 14 6 -0.000000080 0.000000377 -0.000000003 15 6 -0.000000270 0.000000637 -0.000000196 16 6 -0.000000140 0.000000223 -0.000000010 17 6 -0.000000178 -0.000000092 -0.000000156 18 6 -0.000000166 -0.000000181 -0.000000267 19 6 -0.000000628 -0.000001257 -0.000000972 20 6 -0.000000209 -0.000000551 -0.000000425 21 6 -0.000000179 -0.000000792 -0.000000246 22 6 -0.000000142 -0.000001112 -0.000000539 23 6 -0.000000212 -0.000001195 -0.000000543 24 6 -0.000000349 -0.000000918 -0.000000436 25 6 -0.000000241 -0.000000630 -0.000000522 26 6 0.000000109 0.000000517 0.000000205 27 6 -0.000000011 0.000000492 0.000000160 28 6 0.000000037 0.000000748 0.000000137 29 6 0.000000141 0.000000958 0.000000373 30 6 0.000000190 0.000000992 0.000000503 31 6 0.000000198 0.000000779 0.000000316 32 1 0.000000480 -0.000000631 0.000000495 33 1 0.000000511 0.000000307 0.000000677 34 1 -0.000000049 -0.000000077 -0.000000105 35 1 0.000000042 0.000000585 0.000000164 36 1 -0.000000145 -0.000000194 -0.000000190 37 1 -0.000000133 -0.000000732 -0.000000278 38 1 -0.000000255 -0.000001214 -0.000000545 39 1 -0.000000444 -0.000000930 -0.000000732 40 1 -0.000000304 -0.000000442 -0.000000495 41 1 -0.000000052 0.000000300 0.000000004 42 1 0.000000157 0.000001138 0.000000406 43 1 0.000000293 0.000001185 0.000000570 44 1 0.000000355 0.000000292 0.000000539 45 1 0.000000247 -0.000000037 0.000000269 46 1 -0.000000323 0.000000442 -0.000000337 47 1 -0.000000320 0.000000695 -0.000000298 48 1 -0.000000236 0.000000781 -0.000000161 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001675 RMS 0.000000498 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000308 RMS 0.000000047 Search for a local minimum. Step number 46 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 46 DE= -2.23D-11 DEPred=-8.30D-12 R= 2.69D+00 Trust test= 2.69D+00 RLast= 6.98D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 0 0 ITU= -1 0 0 -1 0 0 0 0 0 0 0 0 0 1 0 0 1 1 -1 1 ITU= -1 1 -1 -1 1 0 Eigenvalues --- 0.00211 0.00249 0.00310 0.00389 0.00551 Eigenvalues --- 0.00797 0.00936 0.01247 0.01424 0.01629 Eigenvalues --- 0.01794 0.01910 0.02046 0.02067 0.02073 Eigenvalues --- 0.02129 0.02139 0.02160 0.02175 0.02184 Eigenvalues --- 0.02191 0.02202 0.02212 0.02227 0.02231 Eigenvalues --- 0.02238 0.02255 0.02269 0.02298 0.02407 Eigenvalues --- 0.02451 0.02489 0.03108 0.04549 0.04669 Eigenvalues --- 0.04868 0.05088 0.05472 0.05545 0.05580 Eigenvalues --- 0.05829 0.05997 0.06086 0.06697 0.07142 Eigenvalues --- 0.07372 0.08468 0.08568 0.09809 0.12562 Eigenvalues --- 0.15040 0.15489 0.15763 0.15884 0.15942 Eigenvalues --- 0.15996 0.16000 0.16002 0.16007 0.16017 Eigenvalues --- 0.16022 0.16102 0.16148 0.16880 0.18439 Eigenvalues --- 0.18932 0.19243 0.20632 0.21983 0.22051 Eigenvalues --- 0.22171 0.22828 0.22958 0.23353 0.23774 Eigenvalues --- 0.24015 0.24632 0.24671 0.24790 0.24966 Eigenvalues --- 0.25060 0.25137 0.25812 0.25993 0.26776 Eigenvalues --- 0.27243 0.28191 0.29339 0.29473 0.30948 Eigenvalues --- 0.32097 0.33577 0.34449 0.34485 0.34532 Eigenvalues --- 0.34609 0.34687 0.34815 0.34888 0.35344 Eigenvalues --- 0.35414 0.35446 0.35459 0.35496 0.35530 Eigenvalues --- 0.35690 0.35940 0.35969 0.36420 0.36858 Eigenvalues --- 0.39417 0.40558 0.40871 0.41863 0.42316 Eigenvalues --- 0.42861 0.43854 0.45356 0.45627 0.46595 Eigenvalues --- 0.46723 0.46804 0.46960 0.47519 0.47531 Eigenvalues --- 0.47983 0.48585 0.49476 0.50847 0.51482 Eigenvalues --- 0.52217 0.53599 0.54159 0.56097 0.59210 Eigenvalues --- 0.63355 0.67608 1.26106 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 46 45 44 43 42 41 40 39 38 37 RFO step: Lambda=-4.29730293D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.11402217D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002905 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28399 -0.00000 0.00000 -0.00000 -0.00000 3.28399 R2 3.24078 -0.00000 0.00000 -0.00000 -0.00000 3.24078 R3 2.56040 -0.00000 0.00000 -0.00000 -0.00000 2.56039 R4 2.54003 0.00000 0.00000 -0.00000 -0.00000 2.54003 R5 2.65202 0.00000 0.00000 -0.00000 -0.00000 2.65202 R6 1.84701 0.00000 0.00000 -0.00000 -0.00000 1.84701 R7 2.55187 -0.00000 0.00000 -0.00000 -0.00000 2.55187 R8 2.54375 0.00000 0.00000 0.00000 0.00000 2.54375 R9 2.73198 -0.00000 0.00000 0.00000 0.00000 2.73198 R10 2.49770 -0.00000 0.00000 0.00000 0.00000 2.49770 R11 2.56659 -0.00000 0.00000 -0.00000 -0.00000 2.56659 R12 2.49785 0.00000 0.00000 0.00000 0.00000 2.49786 R13 2.46561 -0.00000 0.00000 0.00000 0.00000 2.46561 R14 2.60519 0.00000 0.00000 0.00000 0.00000 2.60519 R15 2.19787 0.00000 0.00000 0.00000 0.00000 2.19787 R16 2.04441 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2.65026 R35 2.61765 -0.00000 0.00000 -0.00000 -0.00000 2.61765 R36 2.05050 0.00000 0.00000 -0.00000 -0.00000 2.05050 R37 2.65080 -0.00000 0.00000 0.00000 0.00000 2.65080 R38 2.04971 -0.00000 0.00000 -0.00000 -0.00000 2.04971 R39 2.64891 -0.00000 0.00000 -0.00000 -0.00000 2.64891 R40 2.61958 -0.00000 0.00000 0.00000 0.00000 2.61958 R41 2.04993 -0.00000 0.00000 -0.00000 -0.00000 2.04993 R42 2.04882 0.00000 0.00000 -0.00000 -0.00000 2.04882 R43 2.63789 -0.00000 0.00000 -0.00000 -0.00000 2.63789 R44 2.63943 0.00000 0.00000 -0.00000 -0.00000 2.63943 R45 2.62049 0.00000 0.00000 0.00000 0.00000 2.62049 R46 2.04610 0.00000 0.00000 0.00000 0.00000 2.04610 R47 2.61997 -0.00000 0.00000 0.00000 0.00000 2.61997 R48 2.62934 -0.00000 0.00000 0.00000 0.00000 2.62934 R49 2.04877 0.00000 0.00000 0.00000 0.00000 2.04877 R50 2.61846 -0.00000 0.00000 -0.00000 -0.00000 2.61846 R51 2.04931 -0.00000 0.00000 -0.00000 -0.00000 2.04931 A1 1.56409 0.00000 0.00000 0.00000 0.00000 1.56409 A2 1.85758 0.00000 0.00000 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0.00000 0.00000 0.00000 0.01275 D103 0.00008 -0.00000 0.00000 0.00000 0.00000 0.00008 D104 3.14111 0.00000 0.00000 0.00000 0.00000 3.14111 D105 -0.01083 0.00000 0.00000 -0.00000 -0.00000 -0.01083 D106 3.12856 0.00000 0.00000 -0.00000 -0.00000 3.12856 D107 -3.13885 -0.00000 0.00000 -0.00000 -0.00000 -3.13886 D108 0.00054 -0.00000 0.00000 -0.00000 -0.00000 0.00054 D109 3.14109 0.00000 0.00000 0.00000 0.00000 3.14109 D110 -0.00063 0.00000 0.00000 -0.00000 -0.00000 -0.00063 D111 0.00006 -0.00000 0.00000 0.00000 0.00000 0.00006 D112 3.14153 -0.00000 0.00000 -0.00000 -0.00000 3.14153 D113 -3.14116 -0.00000 0.00000 -0.00000 -0.00000 -3.14116 D114 0.00016 -0.00000 0.00000 -0.00000 -0.00000 0.00016 D115 0.00055 -0.00000 0.00000 0.00000 0.00000 0.00055 D116 -3.14131 -0.00000 0.00000 -0.00000 -0.00000 -3.14131 D117 0.00006 -0.00000 0.00000 -0.00000 -0.00000 0.00006 D118 -3.14080 0.00000 0.00000 0.00000 0.00000 -3.14080 D119 -3.14126 -0.00000 0.00000 -0.00000 -0.00000 -3.14126 D120 0.00106 -0.00000 0.00000 0.00000 0.00000 0.00106 D121 3.13881 0.00000 0.00000 0.00000 0.00000 3.13882 D122 -0.00061 0.00000 0.00000 0.00000 0.00000 -0.00061 D123 -0.00349 0.00000 0.00000 0.00000 0.00000 -0.00349 D124 3.14026 0.00000 0.00000 0.00000 0.00000 3.14026 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000173 0.000006 NO RMS Displacement 0.000029 0.000004 NO Predicted change in Energy=-1.716065D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965006 7.977805 6.696180 2 9 0 -2.000555 10.814040 2.790447 3 9 0 2.384583 9.355863 -0.047436 4 8 0 1.084285 8.430113 4.473325 5 7 0 1.112238 11.209732 5.093613 6 7 0 2.117104 10.937284 5.953600 7 7 0 2.694617 12.634655 4.573015 8 7 0 -0.488044 7.380436 6.491702 9 7 0 3.764726 4.202469 11.976111 10 6 0 3.038857 11.816496 5.601010 11 6 0 1.474437 12.219233 4.280165 12 6 0 -0.110568 10.438707 5.111381 13 6 0 -0.054000 9.196430 4.179093 14 6 0 -1.351654 8.342122 4.377334 15 6 0 -1.365910 7.116383 3.454372 16 6 0 -1.473552 7.894176 5.808175 17 6 0 -2.183211 7.277917 8.052647 18 6 0 -0.863215 7.031637 7.771604 19 6 0 2.980870 4.684906 11.265097 20 6 0 0.124511 6.436285 8.682370 21 6 0 -0.109853 6.366539 10.063971 22 6 0 0.820450 5.791079 10.913776 23 6 0 2.016714 5.277022 10.391875 24 6 0 2.266441 5.348616 9.014414 25 6 0 1.326457 5.923461 8.173226 26 6 0 0.067771 9.647530 2.727444 27 6 0 1.184451 9.289979 1.969983 28 6 0 1.297006 9.716441 0.655296 29 6 0 0.330560 10.498853 0.042110 30 6 0 -0.788114 10.862853 0.785095 31 6 0 -0.898401 10.436321 2.098820 32 1 0 3.991813 11.872388 6.110091 33 1 0 0.826408 12.616652 3.511512 34 1 0 0.907645 7.989450 5.327673 35 1 0 -2.211414 8.975235 4.141371 36 1 0 -2.733406 7.070018 8.959112 37 1 0 -1.019855 6.780911 10.485375 38 1 0 0.631549 5.744472 11.980845 39 1 0 3.191788 4.951570 8.610892 40 1 0 1.515283 5.972401 7.106727 41 1 0 1.959301 8.679496 2.416374 42 1 0 0.452546 10.813410 -0.988220 43 1 0 -1.576571 11.472910 0.358250 44 1 0 -0.940307 11.089433 4.830616 45 1 0 -0.256497 10.114583 6.143205 46 1 0 -0.483929 6.497379 3.634081 47 1 0 -2.259256 6.513447 3.636415 48 1 0 -1.368450 7.423872 2.405823 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.922311 0.000000 3 F 8.717425 5.423033 0.000000 4 O 4.641382 4.246342 4.794274 0.000000 5 N 5.444033 3.892381 5.611245 2.848125 0.000000 6 N 5.927713 5.193827 6.211672 3.089309 1.350393 7 N 7.630558 5.341988 5.674079 4.503474 2.192111 8 N 2.556170 5.270352 7.410440 2.765481 4.379391 9 N 9.349873 12.701487 13.154009 9.019398 10.173800 10 C 7.209807 5.856608 6.195783 4.069350 2.082660 11 C 6.598143 4.033534 5.268338 3.814047 1.346097 12 C 4.088453 3.016565 5.831957 2.422651 1.445700 13 C 4.036673 2.886880 4.882178 1.403391 2.499968 14 C 2.848276 3.008266 5.879263 2.439416 3.847987 15 C 3.715975 3.810018 5.598583 2.961015 5.058047 16 C 1.737810 4.232023 7.163093 2.934549 4.264952 17 C 1.714949 6.342577 9.528586 4.981530 5.922418 18 C 2.543481 6.357046 8.779955 4.077638 5.341397 19 C 8.189727 11.584497 12.253440 7.984471 9.173459 20 C 3.983259 7.641688 9.478469 4.755268 6.053146 21 C 4.700010 8.732650 10.835074 6.077798 7.046594 22 C 6.074502 9.958750 11.631955 6.965166 7.957465 23 C 6.765348 10.226374 11.213898 6.770572 8.005417 24 C 6.297212 9.317504 9.909042 5.613787 7.145456 25 C 4.981832 7.997567 8.971081 4.475625 6.121647 26 C 5.266553 2.375434 3.626658 2.358708 3.021612 27 C 6.424697 3.624940 2.348326 2.648797 3.667115 28 C 7.594727 4.078909 1.344125 4.034506 4.686440 29 C 7.841752 3.617567 2.352329 4.948075 5.160819 30 C 6.928440 2.343892 3.609727 4.798660 4.721757 31 C 5.608107 1.354903 4.068389 3.687029 3.689122 32 H 7.994286 6.931710 6.843334 4.793952 3.124786 33 H 6.784971 3.429441 5.072156 4.303335 2.136391 34 H 4.107356 4.782619 5.739358 0.977393 3.235252 35 H 2.844260 2.291432 6.230102 3.356930 4.116601 36 H 2.449199 7.253082 10.608336 6.045404 6.846042 37 H 4.424270 8.742986 11.364888 6.579667 7.295983 38 H 6.771312 10.820901 12.680490 7.986270 8.805344 39 H 7.122523 9.757385 9.747617 5.801836 7.473980 40 H 4.925767 7.377862 7.961504 3.627797 5.625362 41 H 6.561852 4.514052 2.590116 2.249197 3.779843 42 H 8.875265 4.505112 2.596591 5.992301 6.130331 43 H 7.369726 2.555279 4.509679 5.768241 5.451845 44 H 4.154752 2.315655 6.152687 3.361341 2.072820 45 H 3.493941 3.843432 6.773109 2.724635 2.043143 46 H 4.209971 4.652465 5.472921 2.626611 5.185003 47 H 3.464764 4.390636 6.573836 3.943766 5.962004 48 H 4.611181 3.469975 4.882246 3.361992 5.264101 6 7 8 9 10 6 N 0.000000 7 N 2.262875 0.000000 8 N 4.441567 6.435644 0.000000 9 N 9.183846 11.271767 7.633104 0.000000 10 C 1.321727 1.358182 5.736810 9.957018 0.000000 11 C 2.203814 1.321808 5.670642 11.346431 2.086681 12 C 2.433194 3.602928 3.376506 10.051521 3.472307 13 C 3.300475 4.419442 2.972270 10.015778 4.295620 14 C 4.609963 5.902240 2.478147 10.052635 5.731076 15 C 5.742544 6.941943 3.172656 10.365055 6.789778 16 C 4.708976 6.432059 1.304747 8.894476 5.982419 17 C 6.024091 8.037145 2.306654 7.760793 7.340246 18 C 5.238465 7.367696 1.378609 6.862937 6.544655 19 C 8.249262 10.395403 6.487260 1.163064 9.107404 20 C 5.628108 7.868420 2.462858 5.393499 6.850902 21 C 6.538058 8.792322 3.732576 4.832374 7.715855 22 C 7.264165 9.515897 4.877803 3.510128 8.333815 23 C 7.193534 9.404969 5.090139 2.592299 8.170794 24 C 6.373703 8.543753 4.252006 3.511433 7.354007 25 C 5.539881 7.737797 2.871012 4.834140 6.654056 26 C 4.033771 4.385130 4.429253 11.351388 4.667884 27 C 4.410517 4.499249 5.185512 11.517950 4.796506 28 C 5.498640 5.081124 6.535056 12.831773 5.648395 29 C 6.191096 5.538909 7.210538 13.923301 6.322374 30 C 5.929525 5.442154 6.691983 13.795938 6.224803 31 C 4.919711 4.885089 5.366957 12.576428 5.447221 32 H 2.100819 2.150900 6.355499 9.658644 1.081856 33 H 3.232641 2.148794 6.166626 12.291526 3.146614 34 H 3.247198 5.033955 1.916718 8.167366 4.388969 35 H 5.086244 6.135700 3.322264 10.948821 6.145620 36 H 6.893206 8.925607 3.350541 7.716919 8.192980 37 H 6.903110 9.111510 4.073288 5.635857 8.104769 38 H 8.093198 10.325058 5.836143 3.492077 9.130548 39 H 6.636635 8.693758 4.891985 3.494869 7.497332 40 H 5.132441 7.224690 2.524705 5.648323 6.224299 41 H 4.199342 4.564546 4.928016 10.709430 4.598708 42 H 7.139675 6.266670 8.283674 14.924777 7.149345 43 H 6.725925 6.112033 7.453353 14.709298 6.993336 44 H 3.260676 3.958124 4.089060 10.982974 4.117751 45 H 2.519280 4.186327 2.765977 9.227466 3.748312 46 H 5.644315 6.975021 2.990954 9.638836 6.676214 47 H 6.640196 7.930149 3.470090 10.544170 7.749320 48 H 6.089324 6.953955 4.179881 11.327724 6.994906 11 12 13 14 15 11 C 0.000000 12 C 2.524566 0.000000 13 C 3.388757 1.554224 0.000000 14 C 4.798772 2.544560 1.566220 0.000000 15 C 5.898185 3.919107 2.563772 1.534438 0.000000 16 C 5.452666 2.969492 2.522875 1.504267 2.481317 17 C 7.212947 4.789310 4.818573 3.915603 4.673137 18 C 6.675770 4.387640 4.271684 3.671104 4.347226 19 C 10.383867 8.973930 8.931726 8.921169 9.263584 20 C 7.392171 5.369041 5.284862 4.934026 5.478672 21 C 8.379523 6.411763 6.530175 6.146774 6.769546 22 C 9.260327 7.492332 7.597173 7.345130 7.885386 23 C 9.265061 7.684526 7.632056 7.544232 7.934377 24 C 8.381274 6.840530 6.600791 6.599560 6.872630 25 C 7.403685 5.641576 5.345192 5.237460 5.562327 26 C 3.317123 2.518118 1.524993 2.537911 2.998428 27 C 3.741867 3.586786 2.534301 3.622927 3.665007 28 C 4.408529 4.728597 3.809564 4.770505 4.656850 29 C 4.714793 5.088783 4.354173 5.125963 5.095355 30 C 4.378860 4.399513 3.851638 4.424460 4.636262 31 C 3.683395 3.113873 2.564737 3.127736 3.616362 32 H 3.131471 4.458967 5.220929 6.634595 7.640525 33 H 1.081069 2.860236 3.594260 4.874957 5.921359 34 H 4.394267 2.661277 1.923745 2.476277 3.072549 35 H 4.912055 2.737923 2.169051 1.093480 2.154570 36 H 8.130984 5.747380 5.877875 4.951785 5.672244 37 H 8.619829 6.563999 6.821788 6.313131 7.047502 38 H 10.096210 8.353210 8.558815 8.276125 8.864126 39 H 8.632695 7.298000 6.942249 7.075430 7.214480 40 H 6.856677 5.154869 4.629044 4.613511 4.790581 41 H 4.029708 3.826518 2.725395 3.862849 3.818087 42 H 5.547656 6.136989 5.438046 6.176696 6.058995 43 H 5.024646 5.080452 4.701003 5.099555 5.348802 44 H 2.722211 1.091211 2.189403 2.814674 4.226147 45 H 3.301000 1.091335 2.177555 2.731169 4.177299 46 H 6.082124 4.225622 2.786890 2.169896 1.092406 47 H 6.849151 4.711693 3.515117 2.171809 1.093040 48 H 5.881381 4.241643 2.830941 2.174930 1.092708 16 17 18 19 20 16 C 0.000000 17 C 2.433321 0.000000 18 C 2.229695 1.371871 0.000000 19 C 7.740755 6.611450 5.699879 0.000000 20 C 3.597256 2.535839 1.469538 4.230436 0.000000 21 C 4.722834 3.029002 2.502970 3.717951 1.403073 22 C 5.979351 4.406669 3.774515 2.452439 2.424829 23 C 6.327856 5.207201 4.270654 1.429235 2.801202 24 C 5.545033 4.944351 3.764556 2.452854 2.425106 25 C 4.161398 3.763890 2.486768 3.718974 1.402459 26 C 3.865336 6.248182 5.757879 10.295887 6.765830 27 C 4.872880 7.237980 6.553766 10.527724 7.370426 28 C 6.127707 8.531068 7.906742 11.862530 8.750319 29 C 6.579259 8.992340 8.555218 12.914393 9.549921 30 C 5.874878 8.222857 7.968385 12.735883 9.099140 31 C 4.533498 6.861071 6.616160 11.495570 7.771085 32 H 6.766648 7.938111 7.054416 8.902583 7.150095 33 H 5.732909 7.627700 7.224652 11.299220 8.088718 34 H 2.431060 4.181525 3.166409 7.104314 3.778837 35 H 2.119283 4.263773 4.332874 9.803785 5.702936 36 H 3.492116 1.080562 2.215686 6.607516 2.940390 37 H 4.829224 2.742002 2.729826 4.583340 2.163138 38 H 6.866916 5.070017 4.648529 2.674750 3.408171 39 H 6.187047 5.883379 4.634019 2.675892 3.408471 40 H 3.783198 4.034600 2.687246 4.593216 2.152228 41 H 4.889326 7.133891 6.273796 9.762184 6.903705 42 H 7.643478 10.059036 9.631591 13.931790 10.620129 43 H 6.520707 8.784630 8.671309 13.631088 9.876854 44 H 3.383731 5.143340 5.012092 9.889193 6.133648 45 H 2.554148 3.924904 3.538975 8.136075 4.485800 46 H 2.767143 4.797971 4.189080 8.574515 5.085190 47 H 2.690778 4.482556 4.395139 9.433943 5.581216 48 H 3.436310 5.707167 5.403768 10.242326 6.526814 21 22 23 24 25 21 C 0.000000 22 C 1.385203 0.000000 23 C 2.411816 1.402741 0.000000 24 C 2.790073 2.427805 1.401745 0.000000 25 C 2.415414 2.790015 2.411793 1.386223 0.000000 26 C 8.038724 9.080461 9.035664 7.927219 6.716362 27 C 8.702550 9.610736 9.366150 8.144265 7.059308 28 C 10.085845 10.994180 10.725083 9.481168 8.420620 29 C 10.849317 11.857329 11.714447 10.524961 9.383020 30 C 10.333171 11.441178 11.461186 10.366234 9.135288 31 C 8.979341 10.111191 10.192694 9.150213 7.887604 32 H 7.922828 8.373485 8.107622 7.346536 6.837424 33 H 9.103583 10.068863 10.130468 9.229299 8.171929 34 H 5.108978 6.003748 5.850935 4.734172 3.541311 35 H 6.804340 8.074436 8.403728 7.546528 6.171362 36 H 2.932342 4.252798 5.275536 5.288171 4.291235 37 H 1.085076 2.133078 3.389864 3.874911 3.403885 38 H 2.147335 1.084662 2.159171 3.410174 3.874649 39 H 3.874843 3.410468 2.158383 1.084778 2.148391 40 H 3.397309 3.874183 3.395171 2.143039 1.084191 41 H 8.253297 9.046865 8.671144 7.397514 6.413856 42 H 11.926521 12.923494 12.751658 11.541528 10.421488 43 H 11.064687 12.224895 12.327788 11.278514 10.014879 44 H 7.098126 8.256977 8.570630 7.793868 6.557326 45 H 5.426025 6.527699 6.827934 6.109296 4.918560 46 H 6.442092 7.429283 7.308234 6.150787 4.920439 47 H 6.779012 7.935137 8.090051 7.124721 5.812752 48 H 7.832576 8.935467 8.935621 7.822569 6.540389 26 27 28 29 30 26 C 0.000000 27 C 1.395910 0.000000 28 C 2.410304 1.386701 0.000000 29 C 2.829280 2.430473 1.386428 0.000000 30 C 2.445868 2.787276 2.383030 1.391386 0.000000 31 C 1.396727 2.380961 2.724299 2.396730 1.385629 32 H 5.638297 5.629441 6.454834 7.218847 7.226510 33 H 3.163223 3.683920 4.097641 4.094837 3.621580 34 H 3.196218 3.611382 4.996520 5.879396 5.636227 35 H 2.765113 4.043005 5.001111 5.058357 4.105298 36 H 7.302317 8.314190 9.602142 10.032831 9.218693 37 H 8.341817 9.146928 10.517397 11.167295 10.526698 38 H 10.058685 10.634552 12.020293 12.854109 12.391856 39 H 8.150245 8.182474 9.464973 10.601085 10.584233 40 H 5.897455 6.123880 7.462335 8.473555 8.317763 41 H 2.147496 1.082750 2.148322 3.405875 3.869937 42 H 3.913246 3.406977 2.148860 1.084163 2.164793 43 H 3.413056 3.871190 3.380956 2.164689 1.084449 44 H 2.742013 3.991974 4.931935 4.989356 4.054718 45 H 3.462761 4.491335 5.717433 6.141308 5.436163 46 H 3.324126 3.653947 4.733629 5.438514 5.221744 47 H 4.007962 4.727075 5.638549 5.958995 5.404777 48 H 2.666613 3.192117 3.927451 4.234298 3.845795 31 32 33 34 35 31 C 0.000000 32 H 6.485890 0.000000 33 H 3.118415 4.162490 0.000000 34 H 4.435591 5.020107 4.971523 0.000000 35 H 2.833864 7.123859 4.783827 3.479599 0.000000 36 H 7.858933 8.741181 8.550659 5.223978 5.207010 37 H 9.149375 8.377533 9.278972 5.637172 6.817716 38 H 11.045750 9.127348 10.908457 7.027151 8.943020 39 H 9.445593 7.402146 9.505377 5.022505 8.084620 40 H 7.129627 6.475826 7.585920 2.757307 5.630152 41 H 3.369531 5.288592 4.240752 3.171404 4.523045 42 H 3.390734 8.002116 4.862001 6.933425 6.065334 43 H 2.136356 8.015619 4.126199 6.557514 4.577490 44 H 2.809096 5.155180 2.682110 3.643060 2.561368 45 H 4.107628 4.597729 3.789306 2.556660 3.021118 46 H 4.247831 7.419812 6.259194 2.651605 3.062893 47 H 4.427760 8.597277 6.840032 3.881778 2.513497 48 H 3.064317 7.889442 5.744990 3.746691 2.475770 36 37 38 39 40 36 H 0.000000 37 H 2.312859 0.000000 38 H 4.712840 2.457188 0.000000 39 H 6.302143 4.959648 4.305822 0.000000 40 H 4.763134 4.300683 4.958827 2.472909 0.000000 41 H 8.210927 8.808448 10.092393 7.334065 5.433684 42 H 11.095616 12.250404 13.925618 11.576164 9.491730 43 H 9.731318 11.175126 13.144410 11.548646 9.238890 44 H 6.034516 7.109570 9.064498 8.308915 6.115114 45 H 4.830505 5.527252 7.346056 6.681082 4.607087 46 H 5.808960 6.878069 8.454563 6.377231 4.041253 47 H 5.372680 6.965336 8.864401 7.543127 5.155865 48 H 6.703276 8.112587 9.924788 8.087702 5.702734 41 42 43 44 45 41 H 0.000000 42 H 4.291289 0.000000 43 H 4.953930 2.522942 0.000000 44 H 4.477063 5.989582 4.533646 0.000000 45 H 4.567111 7.200579 6.087146 1.772236 0.000000 46 H 3.494827 6.393026 6.056471 4.767278 4.408128 47 H 4.896579 6.872467 5.984036 4.909724 4.823196 48 H 3.556772 5.130743 4.542089 4.415797 4.737551 46 47 48 46 H 0.000000 47 H 1.775401 0.000000 48 H 1.774650 1.771091 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2295882 0.0722157 0.0655256 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2351176812 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-53453.chk" B after Tr= -0.000027 -0.000007 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= 40649283. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 3506. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 2273 260. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2805. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 2210 1155. Error on total polarization charges = 0.00935 SCF Done: E(RAPF) = -1794.20712089 A.U. after 4 cycles NFock= 4 Conv=0.39D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000079 0.000000236 0.000000078 2 9 0.000000272 0.000000790 0.000000478 3 9 -0.000000029 0.000000718 0.000000070 4 8 0.000000038 0.000000048 -0.000000301 5 7 0.000000202 0.000000069 0.000000340 6 7 0.000000589 -0.000000408 0.000000576 7 7 0.000000348 -0.000000205 0.000000663 8 7 -0.000000252 0.000000042 -0.000000244 9 7 -0.000000527 -0.000001606 -0.000000944 10 6 0.000000469 -0.000000467 0.000000441 11 6 0.000000618 0.000000114 0.000000704 12 6 0.000000330 -0.000000068 0.000000275 13 6 0.000000141 0.000000494 0.000000140 14 6 0.000000010 0.000000298 0.000000031 15 6 -0.000000267 0.000000596 -0.000000167 16 6 0.000000009 0.000000105 -0.000000136 17 6 -0.000000090 -0.000000020 -0.000000288 18 6 -0.000000172 -0.000000417 0.000000059 19 6 -0.000000132 -0.000001570 -0.000000523 20 6 -0.000000201 -0.000000507 -0.000000361 21 6 -0.000000224 -0.000000730 -0.000000561 22 6 -0.000000249 -0.000001004 -0.000000544 23 6 -0.000000448 -0.000001071 -0.000000604 24 6 -0.000000463 -0.000000860 -0.000000810 25 6 -0.000000308 -0.000000622 -0.000000444 26 6 0.000000141 0.000000511 0.000000188 27 6 0.000000099 0.000000479 0.000000052 28 6 -0.000000051 0.000000714 0.000000260 29 6 0.000000227 0.000000985 0.000000311 30 6 0.000000232 0.000000985 0.000000433 31 6 0.000000033 0.000000831 0.000000352 32 1 0.000000478 -0.000000624 0.000000497 33 1 0.000000540 0.000000280 0.000000750 34 1 -0.000000178 -0.000000126 0.000000183 35 1 0.000000038 0.000000681 0.000000124 36 1 -0.000000064 -0.000000214 -0.000000157 37 1 -0.000000105 -0.000000682 -0.000000264 38 1 -0.000000206 -0.000001205 -0.000000462 39 1 -0.000000399 -0.000001008 -0.000000697 40 1 -0.000000330 -0.000000495 -0.000000491 41 1 -0.000000090 0.000000349 -0.000000013 42 1 0.000000158 0.000001128 0.000000422 43 1 0.000000263 0.000001188 0.000000583 44 1 0.000000323 0.000000310 0.000000418 45 1 0.000000209 0.000000007 0.000000385 46 1 -0.000000330 0.000000471 -0.000000344 47 1 -0.000000343 0.000000678 -0.000000299 48 1 -0.000000232 0.000000803 -0.000000158 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001606 RMS 0.000000503 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000306 RMS 0.000000059 Search for a local minimum. Step number 47 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 47 DE= -4.55D-12 DEPred=-1.72D-11 R= 2.65D-01 Trust test= 2.65D-01 RLast= 9.80D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 0 ITU= 0 -1 0 0 -1 0 0 0 0 0 0 0 0 0 1 0 0 1 1 -1 ITU= 1 -1 1 -1 -1 1 0 Eigenvalues --- 0.00213 0.00266 0.00298 0.00397 0.00483 Eigenvalues --- 0.00808 0.00944 0.01275 0.01417 0.01631 Eigenvalues --- 0.01794 0.01913 0.02048 0.02067 0.02073 Eigenvalues --- 0.02129 0.02141 0.02159 0.02175 0.02185 Eigenvalues --- 0.02191 0.02202 0.02212 0.02227 0.02231 Eigenvalues --- 0.02240 0.02255 0.02269 0.02301 0.02410 Eigenvalues --- 0.02453 0.02491 0.03105 0.04571 0.04663 Eigenvalues --- 0.04873 0.05094 0.05469 0.05552 0.05581 Eigenvalues --- 0.05784 0.06022 0.06093 0.06696 0.07132 Eigenvalues --- 0.07380 0.08470 0.08606 0.09818 0.12552 Eigenvalues --- 0.14988 0.15459 0.15820 0.15902 0.15943 Eigenvalues --- 0.15996 0.16000 0.16002 0.16008 0.16018 Eigenvalues --- 0.16021 0.16110 0.16139 0.16864 0.18538 Eigenvalues --- 0.19036 0.19235 0.20618 0.22013 0.22040 Eigenvalues --- 0.22349 0.22852 0.22946 0.23338 0.23767 Eigenvalues --- 0.24016 0.24642 0.24675 0.24788 0.24962 Eigenvalues --- 0.25054 0.25142 0.25811 0.26062 0.26724 Eigenvalues --- 0.27224 0.28174 0.29338 0.29440 0.30942 Eigenvalues --- 0.32112 0.33567 0.34450 0.34487 0.34533 Eigenvalues --- 0.34631 0.34686 0.34809 0.34863 0.35344 Eigenvalues --- 0.35415 0.35445 0.35458 0.35494 0.35530 Eigenvalues --- 0.35689 0.35932 0.35970 0.36420 0.36900 Eigenvalues --- 0.39427 0.40590 0.41024 0.41903 0.42313 Eigenvalues --- 0.42871 0.43938 0.45364 0.45561 0.46569 Eigenvalues --- 0.46748 0.46818 0.46966 0.47496 0.47526 Eigenvalues --- 0.47981 0.48638 0.49307 0.51044 0.51529 Eigenvalues --- 0.52322 0.53639 0.54159 0.56081 0.59171 Eigenvalues --- 0.63286 0.67605 1.26166 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 47 46 45 44 43 42 41 40 39 38 RFO step: Lambda=-5.37139752D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.13147354D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003106 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28399 0.00000 0.00000 0.00000 0.00000 3.28399 R2 3.24078 -0.00000 0.00000 0.00000 0.00000 3.24078 R3 2.56039 -0.00000 0.00000 0.00000 0.00000 2.56040 R4 2.54003 0.00000 0.00000 0.00000 0.00000 2.54003 R5 2.65202 0.00000 0.00000 0.00000 0.00000 2.65202 R6 1.84701 0.00000 0.00000 0.00000 0.00000 1.84701 R7 2.55187 0.00000 0.00000 0.00000 0.00000 2.55187 R8 2.54375 -0.00000 0.00000 -0.00000 -0.00000 2.54375 R9 2.73198 -0.00000 0.00000 -0.00000 -0.00000 2.73198 R10 2.49770 -0.00000 0.00000 -0.00000 -0.00000 2.49770 R11 2.56659 0.00000 0.00000 0.00000 0.00000 2.56659 R12 2.49786 -0.00000 0.00000 -0.00000 -0.00000 2.49785 R13 2.46561 -0.00000 0.00000 -0.00000 -0.00000 2.46561 R14 2.60519 0.00000 0.00000 -0.00000 -0.00000 2.60519 R15 2.19787 -0.00000 0.00000 -0.00000 -0.00000 2.19787 R16 2.04441 -0.00000 0.00000 -0.00000 -0.00000 2.04441 R17 2.04293 -0.00000 0.00000 0.00000 0.00000 2.04293 R18 2.93706 -0.00000 0.00000 -0.00000 -0.00000 2.93706 R19 2.06209 0.00000 0.00000 0.00000 0.00000 2.06209 R20 2.06233 0.00000 0.00000 0.00000 0.00000 2.06233 R21 2.95973 0.00000 0.00000 0.00000 0.00000 2.95973 R22 2.88182 0.00000 0.00000 -0.00000 -0.00000 2.88182 R23 2.89967 -0.00000 0.00000 -0.00000 -0.00000 2.89967 R24 2.84265 0.00000 0.00000 -0.00000 -0.00000 2.84265 R25 2.06638 0.00000 0.00000 0.00000 0.00000 2.06638 R26 2.06435 -0.00000 0.00000 -0.00000 -0.00000 2.06435 R27 2.06555 0.00000 0.00000 0.00000 0.00000 2.06555 R28 2.06492 0.00000 0.00000 0.00000 0.00000 2.06492 R29 2.59246 -0.00000 0.00000 -0.00000 -0.00000 2.59246 R30 2.04197 -0.00000 0.00000 0.00000 0.00000 2.04197 R31 2.77702 -0.00000 0.00000 -0.00000 -0.00000 2.77702 R32 2.70086 0.00000 0.00000 0.00000 0.00000 2.70086 R33 2.65142 -0.00000 0.00000 -0.00000 -0.00000 2.65142 R34 2.65026 -0.00000 0.00000 -0.00000 -0.00000 2.65026 R35 2.61765 0.00000 0.00000 0.00000 0.00000 2.61765 R36 2.05050 0.00000 0.00000 0.00000 0.00000 2.05050 R37 2.65080 0.00000 0.00000 -0.00000 -0.00000 2.65080 R38 2.04971 0.00000 0.00000 0.00000 0.00000 2.04971 R39 2.64891 0.00000 0.00000 0.00000 0.00000 2.64891 R40 2.61958 -0.00000 0.00000 -0.00000 -0.00000 2.61958 R41 2.04993 0.00000 0.00000 0.00000 0.00000 2.04993 R42 2.04882 0.00000 0.00000 0.00000 0.00000 2.04882 R43 2.63789 0.00000 0.00000 0.00000 0.00000 2.63789 R44 2.63943 0.00000 0.00000 0.00000 0.00000 2.63943 R45 2.62049 -0.00000 0.00000 -0.00000 -0.00000 2.62049 R46 2.04610 -0.00000 0.00000 -0.00000 -0.00000 2.04610 R47 2.61997 -0.00000 0.00000 -0.00000 -0.00000 2.61997 R48 2.62934 0.00000 0.00000 -0.00000 -0.00000 2.62934 R49 2.04877 -0.00000 0.00000 -0.00000 -0.00000 2.04877 R50 2.61846 0.00000 0.00000 0.00000 0.00000 2.61846 R51 2.04931 0.00000 0.00000 0.00000 0.00000 2.04931 A1 1.56409 0.00000 0.00000 -0.00000 -0.00000 1.56409 A2 1.85758 -0.00000 0.00000 -0.00000 -0.00000 1.85758 A3 1.91338 -0.00000 0.00000 -0.00000 -0.00000 1.91338 A4 2.11061 0.00000 0.00000 0.00000 0.00000 2.11061 A5 2.25878 -0.00000 0.00000 -0.00000 -0.00000 2.25878 A6 1.78734 -0.00000 0.00000 -0.00000 -0.00000 1.78733 A7 1.78476 0.00000 0.00000 -0.00000 -0.00000 1.78476 A8 1.96107 0.00000 0.00000 0.00000 0.00000 1.96107 A9 2.01072 0.00000 0.00000 0.00000 0.00000 2.01072 A10 2.12132 -0.00000 0.00000 0.00000 0.00000 2.12132 A11 2.15113 -0.00000 0.00000 -0.00000 -0.00000 2.15113 A12 1.92858 0.00000 0.00000 0.00000 0.00000 1.92858 A13 2.14607 -0.00000 0.00000 -0.00000 -0.00000 2.14607 A14 2.20848 -0.00000 0.00000 -0.00000 -0.00000 2.20848 A15 1.96939 0.00000 0.00000 0.00000 0.00000 1.96939 A16 1.89858 -0.00000 0.00000 -0.00000 -0.00000 1.89858 A17 1.85784 -0.00000 0.00000 0.00000 0.00000 1.85784 A18 1.92835 -0.00000 0.00000 -0.00000 -0.00000 1.92835 A19 1.91199 -0.00000 0.00000 0.00000 0.00000 1.91199 A20 1.89515 0.00000 0.00000 -0.00000 -0.00000 1.89515 A21 1.91794 0.00000 0.00000 0.00000 0.00000 1.91794 A22 1.92584 0.00000 0.00000 -0.00000 -0.00000 1.92584 A23 1.87165 0.00000 0.00000 0.00000 0.00000 1.87165 A24 1.90700 -0.00000 0.00000 -0.00000 -0.00000 1.90699 A25 1.91502 0.00000 0.00000 -0.00000 -0.00000 1.91502 A26 1.92623 0.00000 0.00000 0.00000 0.00000 1.92623 A27 1.94689 0.00000 0.00000 0.00000 0.00000 1.94689 A28 1.92833 -0.00000 0.00000 -0.00000 -0.00000 1.92833 A29 1.88421 -0.00000 0.00000 -0.00000 -0.00000 1.88421 A30 1.91082 0.00000 0.00000 0.00000 0.00000 1.91082 A31 1.90224 0.00000 0.00000 0.00000 0.00000 1.90224 A32 1.89015 -0.00000 0.00000 0.00000 0.00000 1.89015 A33 1.92431 -0.00000 0.00000 0.00000 0.00000 1.92431 A34 1.92629 0.00000 0.00000 0.00000 0.00000 1.92629 A35 1.93096 -0.00000 0.00000 -0.00000 -0.00000 1.93095 A36 1.89643 0.00000 0.00000 0.00000 0.00000 1.89643 A37 1.89567 0.00000 0.00000 -0.00000 -0.00000 1.89567 A38 1.88930 -0.00000 0.00000 0.00000 0.00000 1.88930 A39 1.98177 -0.00000 0.00000 -0.00000 -0.00000 1.98177 A40 2.14274 0.00000 0.00000 0.00000 0.00000 2.14274 A41 2.15838 0.00000 0.00000 -0.00000 -0.00000 2.15838 A42 1.92822 0.00000 0.00000 -0.00000 -0.00000 1.92822 A43 2.10590 0.00000 0.00000 0.00000 0.00000 2.10590 A44 2.24880 -0.00000 0.00000 -0.00000 -0.00000 2.24879 A45 1.98955 -0.00000 0.00000 0.00000 0.00000 1.98955 A46 2.08860 0.00000 0.00000 0.00000 0.00000 2.08861 A47 2.20493 0.00000 0.00000 -0.00000 -0.00000 2.20493 A48 2.11548 -0.00000 0.00000 -0.00000 -0.00000 2.11548 A49 2.09345 0.00000 0.00000 -0.00000 -0.00000 2.09345 A50 2.07426 0.00000 0.00000 0.00000 0.00000 2.07426 A51 2.10897 0.00000 0.00000 -0.00000 -0.00000 2.10897 A52 2.09847 0.00000 0.00000 -0.00000 -0.00000 2.09847 A53 2.07560 -0.00000 0.00000 0.00000 0.00000 2.07560 A54 2.09063 0.00000 0.00000 -0.00000 -0.00000 2.09063 A55 2.09951 0.00000 0.00000 0.00000 0.00000 2.09951 A56 2.09301 -0.00000 0.00000 -0.00000 -0.00000 2.09301 A57 2.09417 0.00000 0.00000 0.00000 0.00000 2.09417 A58 2.09597 0.00000 0.00000 -0.00000 -0.00000 2.09597 A59 2.09304 -0.00000 0.00000 0.00000 0.00000 2.09304 A60 2.09057 0.00000 0.00000 -0.00000 -0.00000 2.09057 A61 2.09303 -0.00000 0.00000 -0.00000 -0.00000 2.09303 A62 2.09958 0.00000 0.00000 0.00000 0.00000 2.09958 A63 2.10886 -0.00000 0.00000 -0.00000 -0.00000 2.10886 A64 2.08274 0.00000 0.00000 -0.00000 -0.00000 2.08274 A65 2.09156 -0.00000 0.00000 0.00000 0.00000 2.09156 A66 2.09976 0.00000 0.00000 0.00000 0.00000 2.09976 A67 2.14152 -0.00000 0.00000 -0.00000 -0.00000 2.14152 A68 2.04182 -0.00000 0.00000 -0.00000 -0.00000 2.04182 A69 2.09510 -0.00000 0.00000 -0.00000 -0.00000 2.09510 A70 2.08655 -0.00000 0.00000 0.00000 0.00000 2.08655 A71 2.10154 0.00000 0.00000 -0.00000 -0.00000 2.10154 A72 2.07013 0.00000 0.00000 0.00000 0.00000 2.07013 A73 2.07623 -0.00000 0.00000 -0.00000 -0.00000 2.07623 A74 2.13682 0.00000 0.00000 0.00000 0.00000 2.13682 A75 2.06226 -0.00000 0.00000 -0.00000 -0.00000 2.06226 A76 2.10090 -0.00000 0.00000 -0.00000 -0.00000 2.10090 A77 2.12003 0.00000 0.00000 0.00000 0.00000 2.12003 A78 2.08259 0.00000 0.00000 -0.00000 -0.00000 2.08259 A79 2.11945 0.00000 0.00000 0.00000 0.00000 2.11945 A80 2.08114 -0.00000 0.00000 -0.00000 -0.00000 2.08114 A81 2.08334 -0.00000 0.00000 -0.00000 -0.00000 2.08334 A82 2.05206 0.00000 0.00000 -0.00000 -0.00000 2.05206 A83 2.14778 -0.00000 0.00000 0.00000 0.00000 2.14778 A84 3.14103 0.00000 0.00000 0.00000 0.00000 3.14103 A85 3.14245 0.00000 0.00000 -0.00000 -0.00000 3.14245 D1 0.00082 0.00000 0.00000 0.00000 0.00000 0.00082 D2 3.11686 0.00000 0.00000 0.00001 0.00001 3.11687 D3 0.00676 -0.00000 0.00000 -0.00000 -0.00000 0.00676 D4 -3.11186 -0.00000 0.00000 0.00000 0.00000 -3.11186 D5 1.27053 -0.00000 0.00000 -0.00000 -0.00000 1.27052 D6 -0.83348 0.00000 0.00000 -0.00000 -0.00000 -0.83348 D7 -2.93206 -0.00000 0.00000 -0.00000 -0.00000 -2.93207 D8 0.00187 -0.00000 0.00000 -0.00000 -0.00000 0.00187 D9 3.11518 -0.00000 0.00000 0.00000 0.00000 3.11518 D10 -0.00285 -0.00000 0.00000 0.00000 0.00000 -0.00285 D11 -3.13384 0.00000 0.00000 0.00000 0.00000 -3.13384 D12 -3.11304 -0.00000 0.00000 -0.00000 -0.00000 -3.11304 D13 0.03915 0.00000 0.00000 -0.00000 -0.00000 0.03915 D14 -1.56343 0.00000 0.00000 0.00002 0.00002 -1.56341 D15 2.57339 0.00000 0.00000 0.00002 0.00002 2.57341 D16 0.53429 0.00000 0.00000 0.00002 0.00002 0.53432 D17 1.54368 0.00000 0.00000 0.00002 0.00002 1.54371 D18 -0.60269 0.00000 0.00000 0.00003 0.00003 -0.60266 D19 -2.64178 0.00000 0.00000 0.00003 0.00003 -2.64175 D20 -0.00034 0.00000 0.00000 0.00000 0.00000 -0.00034 D21 3.13367 -0.00000 0.00000 0.00000 0.00000 3.13368 D22 -0.00129 -0.00000 0.00000 -0.00000 -0.00000 -0.00129 D23 -3.13516 0.00000 0.00000 0.00000 0.00000 -3.13516 D24 0.00243 0.00000 0.00000 -0.00000 -0.00000 0.00243 D25 3.13295 0.00000 0.00000 -0.00000 -0.00000 3.13295 D26 -0.00822 -0.00000 0.00000 -0.00000 -0.00000 -0.00822 D27 -3.12400 -0.00000 0.00000 -0.00001 -0.00001 -3.12400 D28 0.01375 -0.00000 0.00000 0.00000 0.00000 0.01375 D29 3.14111 0.00000 0.00000 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0.00000 3.14057 D85 0.00632 -0.00000 0.00000 -0.00000 -0.00000 0.00632 D86 3.13841 -0.00000 0.00000 -0.00000 -0.00000 3.13841 D87 -3.11651 0.00000 0.00000 0.00000 0.00000 -3.11651 D88 0.01558 0.00000 0.00000 0.00000 0.00000 0.01558 D89 3.13927 0.00000 0.00000 0.00000 0.00000 3.13927 D90 0.00104 0.00000 0.00000 0.00000 0.00000 0.00104 D91 0.00714 0.00000 0.00000 0.00000 0.00000 0.00714 D92 -3.13109 0.00000 0.00000 0.00000 0.00000 -3.13109 D93 3.14085 0.00000 0.00000 0.00000 0.00000 3.14085 D94 0.00278 0.00000 0.00000 0.00000 0.00000 0.00279 D95 -0.00411 0.00000 0.00000 -0.00000 -0.00000 -0.00411 D96 3.14101 0.00000 0.00000 0.00000 0.00000 3.14101 D97 -0.00013 -0.00000 0.00000 -0.00000 -0.00000 -0.00013 D98 -3.13335 0.00000 0.00000 -0.00000 -0.00000 -3.13335 D99 3.13792 -0.00000 0.00000 -0.00000 -0.00000 3.13792 D100 0.00470 0.00000 0.00000 -0.00000 -0.00000 0.00470 D101 -3.12829 0.00000 0.00000 -0.00000 -0.00000 -3.12829 D102 0.01275 0.00000 0.00000 -0.00000 -0.00000 0.01275 D103 0.00008 0.00000 0.00000 -0.00000 -0.00000 0.00008 D104 3.14111 -0.00000 0.00000 -0.00000 -0.00000 3.14111 D105 -0.01083 -0.00000 0.00000 0.00000 0.00000 -0.01083 D106 3.12856 -0.00000 0.00000 0.00000 0.00000 3.12856 D107 -3.13886 -0.00000 0.00000 0.00000 0.00000 -3.13885 D108 0.00054 -0.00000 0.00000 0.00000 0.00000 0.00054 D109 3.14109 -0.00000 0.00000 -0.00000 -0.00000 3.14109 D110 -0.00063 -0.00000 0.00000 0.00000 0.00000 -0.00063 D111 0.00006 0.00000 0.00000 -0.00000 -0.00000 0.00006 D112 3.14153 0.00000 0.00000 0.00000 0.00000 3.14153 D113 -3.14116 0.00000 0.00000 0.00000 0.00000 -3.14116 D114 0.00016 0.00000 0.00000 0.00000 0.00000 0.00016 D115 0.00055 -0.00000 0.00000 0.00000 0.00000 0.00055 D116 -3.14131 -0.00000 0.00000 0.00000 0.00000 -3.14131 D117 0.00006 0.00000 0.00000 0.00000 0.00000 0.00006 D118 -3.14080 0.00000 0.00000 -0.00000 -0.00000 -3.14080 D119 -3.14126 0.00000 0.00000 0.00000 0.00000 -3.14126 D120 0.00106 0.00000 0.00000 -0.00000 -0.00000 0.00106 D121 3.13882 -0.00000 0.00000 -0.00000 -0.00000 3.13882 D122 -0.00061 -0.00000 0.00000 -0.00000 -0.00000 -0.00061 D123 -0.00349 -0.00000 0.00000 -0.00000 -0.00000 -0.00349 D124 3.14026 0.00000 0.00000 -0.00000 -0.00000 3.14026 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000186 0.000006 NO RMS Displacement 0.000031 0.000004 NO Predicted change in Energy=-1.917663D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965001 7.977808 6.696177 2 9 0 -2.000554 10.814030 2.790448 3 9 0 2.384596 9.355883 -0.047432 4 8 0 1.084290 8.430108 4.473324 5 7 0 1.112229 11.209734 5.093614 6 7 0 2.117112 10.937280 5.953579 7 7 0 2.694583 12.634689 4.573024 8 7 0 -0.488042 7.380426 6.491697 9 7 0 3.764716 4.202455 11.976114 10 6 0 3.038849 11.816510 5.600995 11 6 0 1.474403 12.219258 4.280183 12 6 0 -0.110569 10.438698 5.111384 13 6 0 -0.053995 9.196424 4.179093 14 6 0 -1.351648 8.342113 4.377330 15 6 0 -1.365898 7.116373 3.454367 16 6 0 -1.473548 7.894168 5.808170 17 6 0 -2.183207 7.277924 8.052647 18 6 0 -0.863212 7.031636 7.771602 19 6 0 2.980862 4.684894 11.265099 20 6 0 0.124512 6.436283 8.682369 21 6 0 -0.109831 6.366587 10.063977 22 6 0 0.820470 5.791123 10.913783 23 6 0 2.016708 5.277014 10.391877 24 6 0 2.266414 5.348559 9.014408 25 6 0 1.326433 5.923408 8.173219 26 6 0 0.067777 9.647529 2.727445 27 6 0 1.184460 9.289986 1.969985 28 6 0 1.297015 9.716453 0.655299 29 6 0 0.330567 10.498862 0.042114 30 6 0 -0.788110 10.862854 0.785098 31 6 0 -0.898398 10.436317 2.098822 32 1 0 3.991811 11.872403 6.110062 33 1 0 0.826358 12.616687 3.511550 34 1 0 0.907649 7.989445 5.327672 35 1 0 -2.211408 8.975223 4.141363 36 1 0 -2.733400 7.070029 8.959114 37 1 0 -1.019813 6.781002 10.485382 38 1 0 0.631586 5.744556 11.980857 39 1 0 3.191742 4.951471 8.610883 40 1 0 1.515241 5.972311 7.106715 41 1 0 1.959312 8.679506 2.416376 42 1 0 0.452554 10.813423 -0.988215 43 1 0 -1.576570 11.472909 0.358254 44 1 0 -0.940314 11.089418 4.830621 45 1 0 -0.256495 10.114571 6.143208 46 1 0 -0.483916 6.497372 3.634079 47 1 0 -2.259243 6.513436 3.636406 48 1 0 -1.368435 7.423863 2.405819 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.922300 0.000000 3 F 8.717427 5.423033 0.000000 4 O 4.641380 4.246342 4.794276 0.000000 5 N 5.444021 3.892374 5.611241 2.848133 0.000000 6 N 5.927714 5.193820 6.211642 3.089302 1.350393 7 N 7.630545 5.341974 5.674087 4.503497 2.192111 8 N 2.556170 5.270349 7.410445 2.765482 4.379396 9 N 9.349872 12.701485 13.154018 9.019401 10.173812 10 C 7.209804 5.856597 6.195761 4.069357 2.082660 11 C 6.598124 4.033523 5.268360 3.814073 1.346097 12 C 4.088439 3.016565 5.831956 2.422651 1.445700 13 C 4.036669 2.886880 4.882178 1.403391 2.499969 14 C 2.848277 3.008263 5.879265 2.439416 3.847988 15 C 3.715983 3.810019 5.598589 2.961012 5.058048 16 C 1.737811 4.232018 7.163096 2.934549 4.264952 17 C 1.714949 6.342566 9.528589 4.981528 5.922408 18 C 2.543481 6.357040 8.779959 4.077638 5.341395 19 C 8.189726 11.584495 12.253449 7.984474 9.173470 20 C 3.983259 7.641683 9.478474 4.755269 6.053148 21 C 4.700011 8.732629 10.835065 6.077783 7.046561 22 C 6.074502 9.958732 11.631949 6.965153 7.957439 23 C 6.765346 10.226371 11.213905 6.770574 8.005426 24 C 6.297209 9.317514 9.909064 5.613805 7.145498 25 C 4.981829 7.997579 8.971103 4.475646 6.121691 26 C 5.266549 2.375434 3.626658 2.358709 3.021609 27 C 6.424697 3.624940 2.348326 2.648798 3.667112 28 C 7.594727 4.078909 1.344125 4.034507 4.686435 29 C 7.841749 3.617567 2.352329 4.948076 5.160812 30 C 6.928434 2.343892 3.609727 4.798661 4.721750 31 C 5.608100 1.354903 4.068389 3.687030 3.689116 32 H 7.994288 6.931698 6.843299 4.793953 3.124786 33 H 6.784943 3.429431 5.072208 4.303369 2.136391 34 H 4.107355 4.782619 5.739361 0.977393 3.235259 35 H 2.844260 2.291428 6.230101 3.356930 4.116599 36 H 2.449201 7.253072 10.608339 6.045402 6.846029 37 H 4.424271 8.742951 11.364866 6.579639 7.295920 38 H 6.771314 10.820875 12.680475 7.986250 8.805300 39 H 7.122520 9.757407 9.747653 5.801867 7.474049 40 H 4.925762 7.377888 7.961543 3.627842 5.625443 41 H 6.561855 4.514052 2.590116 2.249199 3.779843 42 H 8.875262 4.505112 2.596590 5.992302 6.130324 43 H 7.369718 2.555279 4.509679 5.768242 5.451838 44 H 4.154730 2.315654 6.152687 3.361341 2.072818 45 H 3.493929 3.843434 6.773107 2.724634 2.043144 46 H 4.209979 4.652466 5.472930 2.626609 5.185006 47 H 3.464777 4.390635 6.573843 3.943764 5.962005 48 H 4.611188 3.469977 4.882251 3.361988 5.264101 6 7 8 9 10 6 N 0.000000 7 N 2.262876 0.000000 8 N 4.441577 6.435658 0.000000 9 N 9.183866 11.271801 7.633103 0.000000 10 C 1.321727 1.358182 5.736825 9.957051 0.000000 11 C 2.203814 1.321808 5.670652 11.346454 2.086681 12 C 2.433195 3.602927 3.376504 10.051521 3.472307 13 C 3.300468 4.419449 2.972270 10.015779 4.295619 14 C 4.609962 5.902244 2.478146 10.052635 5.731078 15 C 5.742538 6.941953 3.172653 10.365051 6.789778 16 C 4.708982 6.432064 1.304747 8.894475 5.982426 17 C 6.024094 8.037136 2.306655 7.760792 7.340248 18 C 5.238473 7.367701 1.378609 6.862937 6.544665 19 C 8.249280 10.395435 6.487260 1.163064 9.107436 20 C 5.628119 7.868433 2.462858 5.393499 6.850918 21 C 6.538033 8.792293 3.732572 4.832375 7.715832 22 C 7.264147 9.515877 4.877799 3.510128 8.333800 23 C 7.193550 9.404996 5.090138 2.592299 8.170822 24 C 6.373756 8.543823 4.252009 3.511433 7.354077 25 C 5.539935 7.737864 2.871017 4.834140 6.654124 26 C 4.033754 4.385133 4.429254 11.351390 4.667873 27 C 4.410492 4.499258 5.185516 11.517956 4.796490 28 C 5.498613 5.081128 6.535059 12.831779 5.648374 29 C 6.191072 5.538905 7.210540 13.923306 6.322352 30 C 5.929507 5.442144 6.691982 13.795941 6.224784 31 C 4.919697 4.885082 5.366956 12.576429 5.447206 32 H 2.100819 2.150900 6.355517 9.658687 1.081856 33 H 3.232641 2.148794 6.166633 12.291546 3.146614 34 H 3.247197 5.033977 1.916719 8.167367 4.388980 35 H 5.086244 6.135696 3.322265 10.948822 6.145619 36 H 6.893209 8.925594 3.350540 7.716915 8.192979 37 H 6.903056 9.111442 4.073280 5.635858 8.104710 38 H 8.093160 10.325012 5.836138 3.492077 9.130508 39 H 6.636715 8.693866 4.891991 3.494868 7.497437 40 H 5.132532 7.224799 2.524714 5.648324 6.224407 41 H 4.199316 4.564562 4.928022 10.709438 4.598695 42 H 7.139650 6.266664 8.283676 14.924783 7.149321 43 H 6.725909 6.112018 7.453351 14.709300 6.993317 44 H 3.260680 3.958117 4.089053 10.982971 4.117751 45 H 2.519289 4.186327 2.765974 9.227462 3.748317 46 H 5.644308 6.975037 2.990951 9.638831 6.676216 47 H 6.640193 7.930157 3.470088 10.544166 7.749322 48 H 6.089313 6.953962 4.179878 11.327721 6.994901 11 12 13 14 15 11 C 0.000000 12 C 2.524565 0.000000 13 C 3.388768 1.554223 0.000000 14 C 4.798777 2.544559 1.566221 0.000000 15 C 5.898196 3.919106 2.563772 1.534438 0.000000 16 C 5.452666 2.969487 2.522874 1.504266 2.481318 17 C 7.212932 4.789295 4.818569 3.915603 4.673143 18 C 6.675768 4.387631 4.271682 3.671104 4.347228 19 C 10.383887 8.973929 8.931727 8.921169 9.263581 20 C 7.392175 5.369034 5.284860 4.934025 5.478672 21 C 8.379488 6.411729 6.530157 6.146769 6.769551 22 C 9.260302 7.492304 7.597158 7.345125 7.885390 23 C 9.265076 7.684523 7.632056 7.544231 7.934375 24 C 8.381329 6.840552 6.600806 6.599563 6.872621 25 C 7.403740 5.641600 5.345210 5.237464 5.562318 26 C 3.317135 2.518118 1.524993 2.537912 2.998431 27 C 3.741888 3.586785 2.534302 3.622929 3.665012 28 C 4.408547 4.728596 3.809564 4.770507 4.656855 29 C 4.714802 5.088783 4.354173 5.125964 5.095360 30 C 4.378861 4.399513 3.851638 4.424459 4.636265 31 C 3.683396 3.113873 2.564737 3.127735 3.616364 32 H 3.131471 4.458968 5.220925 6.634596 7.640523 33 H 1.081069 2.860234 3.594278 4.874964 5.921377 34 H 4.394288 2.661276 1.923745 2.476277 3.072547 35 H 4.912051 2.737923 2.169051 1.093480 2.154570 36 H 8.130963 5.747365 5.877871 4.951786 5.672252 37 H 8.619759 6.563941 6.821756 6.313120 7.047511 38 H 10.096162 8.353168 8.558793 8.276119 8.864133 39 H 8.632783 7.298041 6.942276 7.075437 7.214467 40 H 6.856771 5.154922 4.629081 4.613519 4.790563 41 H 4.029735 3.826517 2.725396 3.862852 3.818093 42 H 5.547664 6.136989 5.438046 6.176697 6.059000 43 H 5.024640 5.080452 4.701002 5.099553 5.348804 44 H 2.722201 1.091212 2.189401 2.814668 4.226143 45 H 3.300996 1.091336 2.177555 2.731171 4.177299 46 H 6.082142 4.225620 2.786890 2.169896 1.092406 47 H 6.849159 4.711692 3.515118 2.171809 1.093040 48 H 5.881393 4.241643 2.830940 2.174930 1.092708 16 17 18 19 20 16 C 0.000000 17 C 2.433321 0.000000 18 C 2.229695 1.371871 0.000000 19 C 7.740755 6.611449 5.699879 0.000000 20 C 3.597256 2.535838 1.469538 4.230436 0.000000 21 C 4.722830 3.029005 2.502969 3.717952 1.403073 22 C 5.979348 4.406671 3.774514 2.452439 2.424829 23 C 6.327855 5.207199 4.270653 1.429236 2.801201 24 C 5.545034 4.944346 3.764555 2.452854 2.425105 25 C 4.161400 3.763885 2.486768 3.718974 1.402459 26 C 3.865336 6.248178 5.757878 10.295890 6.765829 27 C 4.872882 7.237980 6.553768 10.527729 7.370429 28 C 6.127709 8.531068 7.906743 11.862536 8.750322 29 C 6.579259 8.992337 8.555218 12.914397 9.549922 30 C 5.874876 8.222852 7.968382 12.735885 9.099138 31 C 4.533495 6.861065 6.616157 11.495571 7.771082 32 H 6.766657 7.938119 7.054431 8.902624 7.150117 33 H 5.732907 7.627676 7.224645 11.299237 8.088719 34 H 2.431061 4.181524 3.166408 7.104315 3.778837 35 H 2.119283 4.263773 4.332874 9.803785 5.702936 36 H 3.492117 1.080562 2.215685 6.607512 2.940387 37 H 4.829216 2.742010 2.729825 4.583342 2.163138 38 H 6.866912 5.070021 4.648529 2.674750 3.408171 39 H 6.187050 5.883373 4.634018 2.675892 3.408471 40 H 3.783202 4.034592 2.687245 4.593216 2.152228 41 H 4.889330 7.133894 6.273800 9.762192 6.903710 42 H 7.643478 10.059034 9.631591 13.931795 10.620130 43 H 6.520704 8.784623 8.671304 13.631089 9.876851 44 H 3.383721 5.143319 5.012077 9.889189 6.133636 45 H 2.554145 3.924888 3.538964 8.136070 4.485790 46 H 2.767143 4.797978 4.189082 8.574511 5.085190 47 H 2.690779 4.482567 4.395143 9.433940 5.581217 48 H 3.436310 5.707173 5.403770 10.242323 6.526813 21 22 23 24 25 21 C 0.000000 22 C 1.385203 0.000000 23 C 2.411816 1.402741 0.000000 24 C 2.790074 2.427806 1.401745 0.000000 25 C 2.415414 2.790016 2.411793 1.386223 0.000000 26 C 8.038708 9.080448 9.035665 7.927235 6.716380 27 C 8.702538 9.610726 9.366154 8.144285 7.059329 28 C 10.085833 10.994171 10.725088 9.481188 8.420640 29 C 10.849303 11.857318 11.714450 10.524979 9.383038 30 C 10.333154 11.441164 11.461187 10.366249 9.135303 31 C 8.979323 10.111176 10.192694 9.150227 7.887619 32 H 7.922810 8.373476 8.107658 7.346616 6.837500 33 H 9.103544 10.068834 10.130481 9.229350 8.171979 34 H 5.108964 6.003736 5.850936 4.734188 3.541331 35 H 6.804334 8.074432 8.403727 7.546532 6.171366 36 H 2.932348 4.252801 5.275532 5.288161 4.291225 37 H 1.085076 2.133079 3.389864 3.874911 3.403885 38 H 2.147336 1.084662 2.159171 3.410175 3.874649 39 H 3.874844 3.410468 2.158383 1.084778 2.148391 40 H 3.397309 3.874184 3.395172 2.143039 1.084191 41 H 8.253287 9.046858 8.671151 7.397537 6.413880 42 H 11.926507 12.923483 12.751662 11.541547 10.421506 43 H 11.064669 12.224880 12.327787 11.278528 10.014893 44 H 7.098088 8.256946 8.570624 7.793885 6.557345 45 H 5.425986 6.527667 6.827928 6.109315 4.918583 46 H 6.442099 7.429287 7.308230 6.150775 4.920427 47 H 6.779027 7.935149 8.090048 7.124705 5.812735 48 H 7.832580 8.935469 8.935618 7.822562 6.540382 26 27 28 29 30 26 C 0.000000 27 C 1.395911 0.000000 28 C 2.410304 1.386701 0.000000 29 C 2.829280 2.430473 1.386428 0.000000 30 C 2.445868 2.787276 2.383030 1.391386 0.000000 31 C 1.396727 2.380961 2.724299 2.396730 1.385629 32 H 5.638281 5.629418 6.454803 7.218817 7.226485 33 H 3.163252 3.683966 4.097688 4.094872 3.621598 34 H 3.196219 3.611385 4.996522 5.879398 5.636228 35 H 2.765112 4.043004 5.001110 5.058355 4.105295 36 H 7.302314 8.314190 9.602142 10.032829 9.218688 37 H 8.341787 9.146902 10.517371 11.167267 10.526667 38 H 10.058663 10.634534 12.020275 12.854089 12.391833 39 H 8.150274 8.182507 9.465006 10.601116 10.584261 40 H 5.897491 6.123920 7.462372 8.473589 8.317794 41 H 2.147497 1.082750 2.148322 3.405875 3.869937 42 H 3.913246 3.406977 2.148860 1.084163 2.164793 43 H 3.413056 3.871190 3.380956 2.164689 1.084449 44 H 2.742013 3.991975 4.931935 4.989357 4.054720 45 H 3.462761 4.491334 5.717432 6.141308 5.436164 46 H 3.324130 3.653954 4.733638 5.438521 5.221749 47 H 4.007964 4.727080 5.638554 5.958999 5.404779 48 H 2.666615 3.192121 3.927455 4.234303 3.845799 31 32 33 34 35 31 C 0.000000 32 H 6.485872 0.000000 33 H 3.118428 4.162490 0.000000 34 H 4.435591 5.020115 4.971548 0.000000 35 H 2.833861 7.123859 4.783822 3.479599 0.000000 36 H 7.858927 8.741188 8.550629 5.223976 5.207011 37 H 9.149342 8.377480 9.278896 5.637146 6.817704 38 H 11.045727 9.127314 10.908405 7.027133 8.943013 39 H 9.445619 7.402264 9.505461 5.022532 8.084628 40 H 7.129657 6.475941 7.586008 2.757352 5.630161 41 H 3.369531 5.288569 4.240801 3.171408 4.523045 42 H 3.390734 8.002083 4.862034 6.933426 6.065332 43 H 2.136356 8.015595 4.126205 6.557514 4.577485 44 H 2.809096 5.155182 2.682094 3.643057 2.561362 45 H 4.107629 4.597736 3.789298 2.556657 3.021122 46 H 4.247835 7.419811 6.259221 2.651603 3.062893 47 H 4.427761 8.597278 6.840044 3.881777 2.513497 48 H 3.064320 7.889434 5.745013 3.746688 2.475770 36 37 38 39 40 36 H 0.000000 37 H 2.312880 0.000000 38 H 4.712848 2.457190 0.000000 39 H 6.302130 4.959649 4.305822 0.000000 40 H 4.763120 4.300682 4.958828 2.472910 0.000000 41 H 8.210930 8.808426 10.092377 7.334101 5.433727 42 H 11.095614 12.250376 13.925598 11.576196 9.491763 43 H 9.731310 11.175093 13.144386 11.548672 9.238918 44 H 6.034493 7.109508 9.064452 8.308951 6.115157 45 H 4.830489 5.527189 7.346010 6.681119 4.607138 46 H 5.808968 6.878080 8.454572 6.377214 4.041229 47 H 5.372693 6.965361 8.864419 7.543102 5.155831 48 H 6.703283 8.112592 9.924793 8.087692 5.702721 41 42 43 44 45 41 H 0.000000 42 H 4.291289 0.000000 43 H 4.953930 2.522943 0.000000 44 H 4.477063 5.989583 4.533647 0.000000 45 H 4.567110 7.200579 6.087148 1.772236 0.000000 46 H 3.494835 6.393033 6.056475 4.767274 4.408127 47 H 4.896585 6.872471 5.984037 4.909719 4.823197 48 H 3.556775 5.130748 4.542093 4.415795 4.737552 46 47 48 46 H 0.000000 47 H 1.775401 0.000000 48 H 1.774650 1.771091 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2295884 0.0722156 0.0655256 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2348675202 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-53453.chk" B after Tr= 0.000029 0.000007 -0.000012 Rot= 1.000000 -0.000000 0.000000 -0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40649283. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2098. Iteration 1 A*A^-1 deviation from orthogonality is 2.98D-15 for 2863 2403. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2098. Iteration 1 A^-1*A deviation from orthogonality is 2.62D-15 for 1330 708. Error on total polarization charges = 0.00935 SCF Done: E(RAPF) = -1794.20712089 A.U. after 4 cycles NFock= 4 Conv=0.42D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000052 0.000000194 0.000000089 2 9 0.000000234 0.000000832 0.000000444 3 9 -0.000000029 0.000000690 0.000000104 4 8 -0.000000010 0.000000069 -0.000000087 5 7 0.000000303 -0.000000186 0.000000598 6 7 0.000000293 -0.000000280 0.000000403 7 7 0.000000733 -0.000000233 0.000000771 8 7 0.000000007 -0.000000110 -0.000000276 9 7 -0.000000439 -0.000001662 -0.000000859 10 6 0.000000444 -0.000000314 0.000000389 11 6 0.000000484 0.000000052 0.000000582 12 6 0.000000331 0.000000243 0.000000329 13 6 0.000000031 0.000000235 0.000000155 14 6 -0.000000069 0.000000338 -0.000000011 15 6 -0.000000298 0.000000659 -0.000000190 16 6 -0.000000243 0.000000246 -0.000000027 17 6 -0.000000185 -0.000000073 -0.000000191 18 6 -0.000000195 -0.000000196 -0.000000201 19 6 -0.000000461 -0.000001349 -0.000000825 20 6 -0.000000204 -0.000000543 -0.000000454 21 6 -0.000000197 -0.000000782 -0.000000286 22 6 -0.000000269 -0.000001054 -0.000000497 23 6 -0.000000257 -0.000001173 -0.000000596 24 6 -0.000000332 -0.000000909 -0.000000555 25 6 -0.000000289 -0.000000594 -0.000000532 26 6 0.000000112 0.000000529 0.000000196 27 6 0.000000002 0.000000484 0.000000157 28 6 0.000000026 0.000000768 0.000000096 29 6 0.000000153 0.000000947 0.000000395 30 6 0.000000196 0.000000986 0.000000516 31 6 0.000000191 0.000000785 0.000000269 32 1 0.000000461 -0.000000652 0.000000502 33 1 0.000000497 0.000000311 0.000000683 34 1 -0.000000060 -0.000000077 -0.000000089 35 1 0.000000053 0.000000592 0.000000169 36 1 -0.000000152 -0.000000188 -0.000000203 37 1 -0.000000110 -0.000000739 -0.000000266 38 1 -0.000000241 -0.000001212 -0.000000515 39 1 -0.000000420 -0.000000956 -0.000000731 40 1 -0.000000292 -0.000000465 -0.000000484 41 1 -0.000000057 0.000000297 0.000000019 42 1 0.000000157 0.000001139 0.000000409 43 1 0.000000292 0.000001185 0.000000569 44 1 0.000000359 0.000000288 0.000000557 45 1 0.000000248 -0.000000037 0.000000278 46 1 -0.000000309 0.000000440 -0.000000332 47 1 -0.000000309 0.000000698 -0.000000304 48 1 -0.000000235 0.000000777 -0.000000171 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001662 RMS 0.000000498 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000153 RMS 0.000000040 Search for a local minimum. Step number 48 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 48 DE= -1.50D-11 DEPred=-1.92D-11 R= 7.83D-01 Trust test= 7.83D-01 RLast= 1.05D-04 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 ITU= 0 0 -1 0 0 -1 0 0 0 0 0 0 0 0 0 1 0 0 1 1 ITU= -1 1 -1 1 -1 -1 1 0 Eigenvalues --- 0.00212 0.00254 0.00307 0.00391 0.00524 Eigenvalues --- 0.00801 0.00940 0.01256 0.01425 0.01630 Eigenvalues --- 0.01794 0.01912 0.02047 0.02067 0.02074 Eigenvalues --- 0.02129 0.02140 0.02159 0.02175 0.02185 Eigenvalues --- 0.02192 0.02202 0.02212 0.02227 0.02232 Eigenvalues --- 0.02240 0.02255 0.02270 0.02300 0.02408 Eigenvalues --- 0.02452 0.02490 0.03113 0.04554 0.04672 Eigenvalues --- 0.04873 0.05088 0.05473 0.05548 0.05580 Eigenvalues --- 0.05827 0.06010 0.06091 0.06695 0.07152 Eigenvalues --- 0.07371 0.08468 0.08572 0.09819 0.12555 Eigenvalues --- 0.15028 0.15490 0.15776 0.15891 0.15942 Eigenvalues --- 0.15996 0.16000 0.16002 0.16007 0.16018 Eigenvalues --- 0.16021 0.16109 0.16149 0.16876 0.18495 Eigenvalues --- 0.18957 0.19243 0.20601 0.21995 0.22046 Eigenvalues --- 0.22210 0.22815 0.22957 0.23349 0.23768 Eigenvalues --- 0.24008 0.24639 0.24674 0.24788 0.24968 Eigenvalues --- 0.25060 0.25137 0.25812 0.26031 0.26754 Eigenvalues --- 0.27230 0.28211 0.29353 0.29488 0.30956 Eigenvalues --- 0.32085 0.33589 0.34449 0.34486 0.34532 Eigenvalues --- 0.34613 0.34686 0.34814 0.34881 0.35344 Eigenvalues --- 0.35414 0.35445 0.35459 0.35495 0.35533 Eigenvalues --- 0.35690 0.35945 0.35970 0.36420 0.36857 Eigenvalues --- 0.39429 0.40567 0.40979 0.41885 0.42313 Eigenvalues --- 0.42851 0.43894 0.45351 0.45542 0.46579 Eigenvalues --- 0.46746 0.46812 0.46923 0.47524 0.47541 Eigenvalues --- 0.47984 0.48659 0.49384 0.50901 0.51469 Eigenvalues --- 0.52236 0.53624 0.54147 0.56106 0.59197 Eigenvalues --- 0.63438 0.67590 1.26161 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 48 47 46 45 44 43 42 41 40 39 RFO step: Lambda=-2.72579311D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.12006505D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002299 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28399 -0.00000 0.00000 -0.00000 -0.00000 3.28399 R2 3.24078 -0.00000 0.00000 -0.00000 -0.00000 3.24078 R3 2.56040 0.00000 0.00000 -0.00000 -0.00000 2.56039 R4 2.54003 -0.00000 0.00000 -0.00000 -0.00000 2.54003 R5 2.65202 0.00000 0.00000 0.00000 0.00000 2.65202 R6 1.84701 0.00000 0.00000 -0.00000 -0.00000 1.84701 R7 2.55187 -0.00000 0.00000 -0.00000 -0.00000 2.55187 R8 2.54375 0.00000 0.00000 0.00000 0.00000 2.54376 R9 2.73198 -0.00000 0.00000 0.00000 0.00000 2.73198 R10 2.49770 0.00000 0.00000 0.00000 0.00000 2.49770 R11 2.56659 -0.00000 0.00000 -0.00000 -0.00000 2.56659 R12 2.49785 0.00000 0.00000 0.00000 0.00000 2.49785 R13 2.46561 0.00000 0.00000 0.00000 0.00000 2.46561 R14 2.60519 0.00000 0.00000 0.00000 0.00000 2.60519 R15 2.19787 0.00000 0.00000 0.00000 0.00000 2.19787 R16 2.04441 -0.00000 0.00000 -0.00000 -0.00000 2.04441 R17 2.04293 0.00000 0.00000 0.00000 0.00000 2.04293 R18 2.93706 0.00000 0.00000 0.00000 0.00000 2.93706 R19 2.06209 -0.00000 0.00000 -0.00000 -0.00000 2.06209 R20 2.06233 -0.00000 0.00000 -0.00000 -0.00000 2.06233 R21 2.95973 0.00000 0.00000 -0.00000 -0.00000 2.95973 R22 2.88182 0.00000 0.00000 0.00000 0.00000 2.88182 R23 2.89967 -0.00000 0.00000 0.00000 0.00000 2.89967 R24 2.84265 0.00000 0.00000 0.00000 0.00000 2.84265 R25 2.06638 -0.00000 0.00000 -0.00000 -0.00000 2.06638 R26 2.06435 0.00000 0.00000 0.00000 0.00000 2.06435 R27 2.06555 -0.00000 0.00000 -0.00000 -0.00000 2.06555 R28 2.06492 0.00000 0.00000 -0.00000 -0.00000 2.06492 R29 2.59246 0.00000 0.00000 0.00000 0.00000 2.59246 R30 2.04197 -0.00000 0.00000 -0.00000 -0.00000 2.04197 R31 2.77702 0.00000 0.00000 0.00000 0.00000 2.77702 R32 2.70086 -0.00000 0.00000 -0.00000 -0.00000 2.70086 R33 2.65142 0.00000 0.00000 0.00000 0.00000 2.65142 R34 2.65026 0.00000 0.00000 0.00000 0.00000 2.65026 R35 2.61765 -0.00000 0.00000 -0.00000 -0.00000 2.61765 R36 2.05050 -0.00000 0.00000 -0.00000 -0.00000 2.05050 R37 2.65080 0.00000 0.00000 0.00000 0.00000 2.65080 R38 2.04971 -0.00000 0.00000 -0.00000 -0.00000 2.04971 R39 2.64891 -0.00000 0.00000 -0.00000 -0.00000 2.64891 R40 2.61958 0.00000 0.00000 0.00000 0.00000 2.61958 R41 2.04993 0.00000 0.00000 -0.00000 -0.00000 2.04993 R42 2.04882 0.00000 0.00000 -0.00000 -0.00000 2.04882 R43 2.63789 -0.00000 0.00000 -0.00000 -0.00000 2.63789 R44 2.63943 0.00000 0.00000 0.00000 0.00000 2.63943 R45 2.62049 0.00000 0.00000 0.00000 0.00000 2.62049 R46 2.04610 0.00000 0.00000 0.00000 0.00000 2.04610 R47 2.61997 -0.00000 0.00000 -0.00000 -0.00000 2.61997 R48 2.62934 -0.00000 0.00000 0.00000 0.00000 2.62934 R49 2.04877 -0.00000 0.00000 0.00000 0.00000 2.04877 R50 2.61846 -0.00000 0.00000 -0.00000 -0.00000 2.61846 R51 2.04931 -0.00000 0.00000 -0.00000 -0.00000 2.04931 A1 1.56409 0.00000 0.00000 0.00000 0.00000 1.56409 A2 1.85758 0.00000 0.00000 0.00000 0.00000 1.85758 A3 1.91338 -0.00000 0.00000 -0.00000 -0.00000 1.91338 A4 2.11061 -0.00000 0.00000 -0.00000 -0.00000 2.11061 A5 2.25878 0.00000 0.00000 0.00000 0.00000 2.25878 A6 1.78733 0.00000 0.00000 0.00000 0.00000 1.78734 A7 1.78476 -0.00000 0.00000 0.00000 0.00000 1.78476 A8 1.96107 -0.00000 0.00000 -0.00000 -0.00000 1.96107 A9 2.01072 0.00000 0.00000 -0.00000 -0.00000 2.01072 A10 2.12132 -0.00000 0.00000 -0.00000 -0.00000 2.12132 A11 2.15113 -0.00000 0.00000 0.00000 0.00000 2.15113 A12 1.92858 -0.00000 0.00000 -0.00000 -0.00000 1.92858 A13 2.14607 0.00000 0.00000 0.00000 0.00000 2.14607 A14 2.20848 0.00000 0.00000 0.00000 0.00000 2.20848 A15 1.96939 -0.00000 0.00000 -0.00000 -0.00000 1.96939 A16 1.89858 0.00000 0.00000 0.00000 0.00000 1.89858 A17 1.85784 0.00000 0.00000 -0.00000 -0.00000 1.85784 A18 1.92835 0.00000 0.00000 0.00000 0.00000 1.92835 A19 1.91199 0.00000 0.00000 -0.00000 -0.00000 1.91199 A20 1.89515 -0.00000 0.00000 -0.00000 -0.00000 1.89515 A21 1.91794 -0.00000 0.00000 -0.00000 -0.00000 1.91794 A22 1.92584 -0.00000 0.00000 0.00000 0.00000 1.92584 A23 1.87165 -0.00000 0.00000 -0.00000 -0.00000 1.87165 A24 1.90699 0.00000 0.00000 0.00000 0.00000 1.90700 A25 1.91502 -0.00000 0.00000 0.00000 0.00000 1.91502 A26 1.92623 -0.00000 0.00000 0.00000 0.00000 1.92623 A27 1.94689 -0.00000 0.00000 -0.00000 -0.00000 1.94689 A28 1.92833 0.00000 0.00000 0.00000 0.00000 1.92833 A29 1.88421 0.00000 0.00000 0.00000 0.00000 1.88421 A30 1.91082 -0.00000 0.00000 -0.00000 -0.00000 1.91082 A31 1.90224 0.00000 0.00000 0.00000 0.00000 1.90224 A32 1.89015 -0.00000 0.00000 -0.00000 -0.00000 1.89015 A33 1.92431 -0.00000 0.00000 -0.00000 -0.00000 1.92431 A34 1.92629 0.00000 0.00000 0.00000 0.00000 1.92629 A35 1.93095 0.00000 0.00000 0.00000 0.00000 1.93096 A36 1.89643 0.00000 0.00000 -0.00000 -0.00000 1.89643 A37 1.89567 -0.00000 0.00000 0.00000 0.00000 1.89567 A38 1.88930 -0.00000 0.00000 -0.00000 -0.00000 1.88930 A39 1.98177 0.00000 0.00000 0.00000 0.00000 1.98177 A40 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000139 0.000006 NO RMS Displacement 0.000023 0.000004 NO Predicted change in Energy=-1.052428D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965006 7.977806 6.696179 2 9 0 -2.000555 10.814037 2.790446 3 9 0 2.384587 9.355869 -0.047434 4 8 0 1.084285 8.430111 4.473324 5 7 0 1.112236 11.209732 5.093614 6 7 0 2.117106 10.937281 5.953595 7 7 0 2.694609 12.634663 4.573018 8 7 0 -0.488044 7.380433 6.491700 9 7 0 3.764725 4.202468 11.976111 10 6 0 3.038855 11.816497 5.601006 11 6 0 1.474428 12.219239 4.280171 12 6 0 -0.110568 10.438704 5.111382 13 6 0 -0.054000 9.196428 4.179093 14 6 0 -1.351653 8.342119 4.377333 15 6 0 -1.365908 7.116380 3.454370 16 6 0 -1.473551 7.894174 5.808173 17 6 0 -2.183211 7.277919 8.052647 18 6 0 -0.863215 7.031637 7.771603 19 6 0 2.980869 4.684905 11.265097 20 6 0 0.124511 6.436285 8.682369 21 6 0 -0.109847 6.366552 10.063973 22 6 0 0.820456 5.791091 10.913778 23 6 0 2.016713 5.277021 10.391875 24 6 0 2.266434 5.348602 9.014412 25 6 0 1.326451 5.923448 8.173224 26 6 0 0.067772 9.647530 2.727445 27 6 0 1.184454 9.289981 1.969984 28 6 0 1.297009 9.716444 0.655297 29 6 0 0.330563 10.498856 0.042112 30 6 0 -0.788112 10.862854 0.785096 31 6 0 -0.898401 10.436320 2.098821 32 1 0 3.991813 11.872389 6.110083 33 1 0 0.826395 12.616662 3.511524 34 1 0 0.907645 7.989448 5.327673 35 1 0 -2.211413 8.975232 4.141369 36 1 0 -2.733405 7.070021 8.959112 37 1 0 -1.019844 6.780935 10.485377 38 1 0 0.631559 5.744496 11.980848 39 1 0 3.191776 4.951545 8.610889 40 1 0 1.515272 5.972378 7.106723 41 1 0 1.959304 8.679498 2.416376 42 1 0 0.452550 10.813414 -0.988218 43 1 0 -1.576570 11.472910 0.358251 44 1 0 -0.940309 11.089429 4.830617 45 1 0 -0.256498 10.114579 6.143206 46 1 0 -0.483927 6.497377 3.634079 47 1 0 -2.259254 6.513444 3.636412 48 1 0 -1.368447 7.423870 2.405822 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.922309 0.000000 3 F 8.717426 5.423033 0.000000 4 O 4.641381 4.246342 4.794274 0.000000 5 N 5.444030 3.892380 5.611244 2.848128 0.000000 6 N 5.927713 5.193827 6.211662 3.089307 1.350393 7 N 7.630555 5.341985 5.674079 4.503480 2.192111 8 N 2.556170 5.270352 7.410441 2.765481 4.379392 9 N 9.349873 12.701486 13.154009 9.019398 10.173800 10 C 7.209806 5.856606 6.195775 4.069352 2.082660 11 C 6.598138 4.033533 5.268343 3.814054 1.346097 12 C 4.088449 3.016566 5.831956 2.422651 1.445700 13 C 4.036672 2.886880 4.882178 1.403391 2.499969 14 C 2.848277 3.008265 5.879264 2.439416 3.847987 15 C 3.715978 3.810018 5.598586 2.961014 5.058047 16 C 1.737810 4.232022 7.163094 2.934549 4.264952 17 C 1.714949 6.342575 9.528587 4.981529 5.922414 18 C 2.543481 6.357045 8.779955 4.077638 5.341395 19 C 8.189727 11.584496 12.253441 7.984471 9.173459 20 C 3.983259 7.641687 9.478469 4.755268 6.053145 21 C 4.700011 8.732645 10.835071 6.077794 7.046583 22 C 6.074502 9.958745 11.631952 6.965161 7.957456 23 C 6.765347 10.226373 11.213898 6.770572 8.005417 24 C 6.297211 9.317506 9.909046 5.613791 7.145465 25 C 4.981831 7.997570 8.971086 4.475629 6.121657 26 C 5.266552 2.375434 3.626658 2.358708 3.021611 27 C 6.424698 3.624940 2.348326 2.648797 3.667114 28 C 7.594728 4.078909 1.344125 4.034505 4.686438 29 C 7.841752 3.617567 2.352329 4.948075 5.160817 30 C 6.928440 2.343892 3.609727 4.798660 4.721756 31 C 5.608106 1.354903 4.068389 3.687029 3.689121 32 H 7.994286 6.931708 6.843322 4.793952 3.124786 33 H 6.784964 3.429440 5.072170 4.303345 2.136391 34 H 4.107355 4.782620 5.739359 0.977393 3.235253 35 H 2.844260 2.291431 6.230102 3.356930 4.116600 36 H 2.449199 7.253080 10.608337 6.045403 6.846038 37 H 4.424270 8.742978 11.364881 6.579659 7.295965 38 H 6.771313 10.820895 12.680485 7.986264 8.805331 39 H 7.122522 9.757390 9.747624 5.801843 7.473995 40 H 4.925766 7.377869 7.961513 3.627808 5.625382 41 H 6.561853 4.514052 2.590116 2.249197 3.779842 42 H 8.875265 4.505112 2.596590 5.992301 6.130329 43 H 7.369725 2.555279 4.509679 5.768241 5.451844 44 H 4.154746 2.315656 6.152686 3.361341 2.072819 45 H 3.493937 3.843433 6.773108 2.724635 2.043143 46 H 4.209973 4.652465 5.472923 2.626610 5.185003 47 H 3.464768 4.390635 6.573839 3.943766 5.962004 48 H 4.611183 3.469975 4.882249 3.361991 5.264101 6 7 8 9 10 6 N 0.000000 7 N 2.262875 0.000000 8 N 4.441569 6.435647 0.000000 9 N 9.183848 11.271772 7.633104 0.000000 10 C 1.321727 1.358182 5.736813 9.957023 0.000000 11 C 2.203814 1.321808 5.670644 11.346434 2.086681 12 C 2.433194 3.602928 3.376505 10.051519 3.472307 13 C 3.300473 4.419443 2.972269 10.015777 4.295620 14 C 4.609962 5.902241 2.478147 10.052635 5.731077 15 C 5.742542 6.941946 3.172655 10.365054 6.789778 16 C 4.708978 6.432060 1.304747 8.894476 5.982420 17 C 6.024091 8.037141 2.306655 7.760793 7.340246 18 C 5.238466 7.367696 1.378609 6.862937 6.544657 19 C 8.249264 10.395408 6.487260 1.163064 9.107409 20 C 5.628109 7.868422 2.462858 5.393499 6.850904 21 C 6.538049 8.792312 3.732575 4.832375 7.715847 22 C 7.264158 9.515889 4.877802 3.510128 8.333808 23 C 7.193535 9.404973 5.090139 2.592299 8.170798 24 C 6.373714 8.543769 4.252006 3.511433 7.354022 25 C 5.539893 7.737812 2.871013 4.834140 6.654071 26 C 4.033766 4.385131 4.429253 11.351387 4.667881 27 C 4.410509 4.499250 5.185513 11.517950 4.796500 28 C 5.498632 5.081124 6.535056 12.831772 5.648388 29 C 6.191089 5.538907 7.210539 13.923301 6.322367 30 C 5.929521 5.442151 6.691983 13.795938 6.224798 31 C 4.919708 4.885087 5.366957 12.576427 5.447217 32 H 2.100819 2.150900 6.355503 9.658651 1.081856 33 H 3.232641 2.148794 6.166628 12.291529 3.146614 34 H 3.247197 5.033960 1.916718 8.167365 4.388972 35 H 5.086244 6.135699 3.322264 10.948821 6.145620 36 H 6.893206 8.925603 3.350541 7.716919 8.192979 37 H 6.903094 9.111491 4.073286 5.635857 8.104752 38 H 8.093186 10.325043 5.836141 3.492077 9.130535 39 H 6.636653 8.693783 4.891986 3.494869 7.497356 40 H 5.132463 7.224717 2.524707 5.648324 6.224325 41 H 4.199333 4.564548 4.928017 10.709430 4.598702 42 H 7.139668 6.266668 8.283674 14.924776 7.149338 43 H 6.725921 6.112029 7.453352 14.709298 6.993331 44 H 3.260677 3.958122 4.089058 10.982972 4.117751 45 H 2.519283 4.186327 2.765975 9.227463 3.748314 46 H 5.644313 6.975024 2.990953 9.638835 6.676214 47 H 6.640195 7.930151 3.470090 10.544170 7.749320 48 H 6.089321 6.953957 4.179880 11.327724 6.994905 11 12 13 14 15 11 C 0.000000 12 C 2.524565 0.000000 13 C 3.388760 1.554224 0.000000 14 C 4.798774 2.544560 1.566220 0.000000 15 C 5.898188 3.919107 2.563772 1.534438 0.000000 16 C 5.452666 2.969491 2.522874 1.504267 2.481317 17 C 7.212942 4.789306 4.818572 3.915603 4.673139 18 C 6.675769 4.387637 4.271683 3.671104 4.347227 19 C 10.383869 8.973929 8.931725 8.921169 9.263584 20 C 7.392171 5.369038 5.284861 4.934025 5.478673 21 C 8.379512 6.411753 6.530170 6.146773 6.769547 22 C 9.260318 7.492323 7.597168 7.345128 7.885388 23 C 9.265062 7.684523 7.632055 7.544232 7.934377 24 C 8.381286 6.840535 6.600794 6.599560 6.872627 25 C 7.403698 5.641581 5.345196 5.237461 5.562325 26 C 3.317127 2.518118 1.524993 2.537912 2.998429 27 C 3.741872 3.586785 2.534301 3.622928 3.665009 28 C 4.408533 4.728596 3.809564 4.770506 4.656852 29 C 4.714795 5.088783 4.354173 5.125964 5.095357 30 C 4.378861 4.399514 3.851638 4.424460 4.636263 31 C 3.683396 3.113874 2.564738 3.127736 3.616362 32 H 3.131471 4.458967 5.220928 6.634595 7.640524 33 H 1.081069 2.860235 3.594265 4.874959 5.921364 34 H 4.394273 2.661276 1.923745 2.476278 3.072549 35 H 4.912054 2.737923 2.169051 1.093480 2.154570 36 H 8.130977 5.747375 5.877874 4.951785 5.672246 37 H 8.619809 6.563983 6.821779 6.313128 7.047505 38 H 10.096195 8.353198 8.558809 8.276124 8.864128 39 H 8.632715 7.298009 6.942255 7.075432 7.214477 40 H 6.856700 5.154882 4.629053 4.613513 4.790576 41 H 4.029715 3.826517 2.725395 3.862850 3.818089 42 H 5.547658 6.136989 5.438046 6.176697 6.058997 43 H 5.024645 5.080453 4.701003 5.099555 5.348802 44 H 2.722208 1.091211 2.189402 2.814673 4.226146 45 H 3.300999 1.091336 2.177555 2.731170 4.177299 46 H 6.082129 4.225621 2.786889 2.169896 1.092406 47 H 6.849153 4.711693 3.515118 2.171809 1.093040 48 H 5.881385 4.241643 2.830941 2.174930 1.092708 16 17 18 19 20 16 C 0.000000 17 C 2.433321 0.000000 18 C 2.229695 1.371871 0.000000 19 C 7.740755 6.611450 5.699879 0.000000 20 C 3.597256 2.535839 1.469538 4.230436 0.000000 21 C 4.722833 3.029003 2.502970 3.717951 1.403073 22 C 5.979350 4.406670 3.774515 2.452439 2.424829 23 C 6.327856 5.207201 4.270654 1.429236 2.801202 24 C 5.545033 4.944350 3.764555 2.452854 2.425106 25 C 4.161398 3.763888 2.486768 3.718974 1.402459 26 C 3.865336 6.248181 5.757879 10.295887 6.765829 27 C 4.872881 7.237980 6.553766 10.527723 7.370426 28 C 6.127708 8.531068 7.906742 11.862530 8.750319 29 C 6.579260 8.992339 8.555218 12.914392 9.549921 30 C 5.874878 8.222856 7.968384 12.735882 9.099139 31 C 4.533498 6.861070 6.616160 11.495570 7.771084 32 H 6.766650 7.938112 7.054418 8.902589 7.150098 33 H 5.732909 7.627693 7.224649 11.299222 8.088717 34 H 2.431060 4.181525 3.166408 7.104313 3.778836 35 H 2.119283 4.263773 4.332874 9.803785 5.702936 36 H 3.492116 1.080562 2.215685 6.607516 2.940389 37 H 4.829222 2.742004 2.729826 4.583341 2.163138 38 H 6.866915 5.070018 4.648529 2.674750 3.408171 39 H 6.187048 5.883378 4.634019 2.675892 3.408471 40 H 3.783199 4.034598 2.687246 4.593216 2.152228 41 H 4.889327 7.133891 6.273796 9.762184 6.903705 42 H 7.643479 10.059036 9.631591 13.931789 10.620129 43 H 6.520707 8.784629 8.671308 13.631088 9.876853 44 H 3.383729 5.143334 5.012087 9.889191 6.133644 45 H 2.554147 3.924899 3.538971 8.136072 4.485796 46 H 2.767143 4.797974 4.189081 8.574514 5.085191 47 H 2.690778 4.482559 4.395140 9.433943 5.581216 48 H 3.436310 5.707169 5.403769 10.242326 6.526814 21 22 23 24 25 21 C 0.000000 22 C 1.385203 0.000000 23 C 2.411816 1.402741 0.000000 24 C 2.790074 2.427806 1.401745 0.000000 25 C 2.415414 2.790016 2.411793 1.386223 0.000000 26 C 8.038719 9.080457 9.035663 7.927222 6.716366 27 C 8.702546 9.610732 9.366149 8.144269 7.059312 28 C 10.085841 10.994177 10.725083 9.481172 8.420624 29 C 10.849313 11.857325 11.714446 10.524964 9.383023 30 C 10.333166 11.441174 11.461186 10.366237 9.135291 31 C 8.979336 10.111186 10.192694 9.150216 7.887607 32 H 7.922821 8.373480 8.107628 7.346553 6.837441 33 H 9.103571 10.068854 10.130470 9.229311 8.171941 34 H 5.108974 6.003744 5.850934 4.734175 3.541315 35 H 6.804338 8.074435 8.403728 7.546529 6.171362 36 H 2.932344 4.252800 5.275536 5.288168 4.291233 37 H 1.085076 2.133078 3.389864 3.874911 3.403885 38 H 2.147335 1.084662 2.159171 3.410175 3.874649 39 H 3.874843 3.410468 2.158384 1.084778 2.148391 40 H 3.397309 3.874183 3.395171 2.143039 1.084191 41 H 8.253293 9.046862 8.671144 7.397518 6.413861 42 H 11.926517 12.923490 12.751658 11.541532 10.421492 43 H 11.064683 12.224890 12.327787 11.278517 10.014882 44 H 7.098115 8.256968 8.570627 7.793871 6.557330 45 H 5.426014 6.527690 6.827931 6.109300 4.918565 46 H 6.442094 7.429284 7.308233 6.150784 4.920436 47 H 6.779016 7.935141 8.090051 7.124717 5.812747 48 H 7.832578 8.935468 8.935621 7.822567 6.540387 26 27 28 29 30 26 C 0.000000 27 C 1.395910 0.000000 28 C 2.410304 1.386701 0.000000 29 C 2.829280 2.430473 1.386428 0.000000 30 C 2.445868 2.787276 2.383030 1.391386 0.000000 31 C 1.396727 2.380961 2.724299 2.396730 1.385629 32 H 5.638292 5.629434 6.454824 7.218838 7.226503 33 H 3.163231 3.683932 4.097654 4.094847 3.621586 34 H 3.196218 3.611383 4.996520 5.879397 5.636228 35 H 2.765113 4.043005 5.001112 5.058357 4.105298 36 H 7.302316 8.314190 9.602142 10.032831 9.218692 37 H 8.341809 9.146920 10.517389 11.167287 10.526690 38 H 10.058678 10.634546 12.020287 12.854103 12.391849 39 H 8.150251 8.182481 9.464980 10.601091 10.584239 40 H 5.897464 6.123890 7.462343 8.473563 8.317770 41 H 2.147496 1.082750 2.148322 3.405875 3.869937 42 H 3.913246 3.406977 2.148860 1.084163 2.164793 43 H 3.413056 3.871190 3.380956 2.164689 1.084449 44 H 2.742013 3.991974 4.931935 4.989356 4.054719 45 H 3.462761 4.491335 5.717433 6.141308 5.436164 46 H 3.324127 3.653949 4.733631 5.438516 5.221745 47 H 4.007962 4.727077 5.638551 5.958997 5.404778 48 H 2.666614 3.192119 3.927453 4.234300 3.845796 31 32 33 34 35 31 C 0.000000 32 H 6.485886 0.000000 33 H 3.118419 4.162490 0.000000 34 H 4.435591 5.020108 4.971529 0.000000 35 H 2.833864 7.123859 4.783826 3.479599 0.000000 36 H 7.858932 8.741181 8.550650 5.223977 5.207010 37 H 9.149366 8.377517 9.278951 5.637164 6.817713 38 H 11.045744 9.127336 10.908441 7.027145 8.943018 39 H 9.445598 7.402173 9.505397 5.022511 8.084622 40 H 7.129634 6.475853 7.585942 2.757318 5.630154 41 H 3.369531 5.288584 4.240765 3.171405 4.523045 42 H 3.390734 8.002106 4.862010 6.933425 6.065334 43 H 2.136356 8.015613 4.126201 6.557514 4.577489 44 H 2.809096 5.155181 2.682106 3.643059 2.561366 45 H 4.107628 4.597731 3.789304 2.556659 3.021119 46 H 4.247832 7.419811 6.259201 2.651605 3.062893 47 H 4.427760 8.597277 6.840036 3.881778 2.513497 48 H 3.064318 7.889440 5.744997 3.746691 2.475770 36 37 38 39 40 36 H 0.000000 37 H 2.312865 0.000000 38 H 4.712843 2.457188 0.000000 39 H 6.302140 4.959649 4.305822 0.000000 40 H 4.763131 4.300683 4.958827 2.472909 0.000000 41 H 8.210928 8.808441 10.092387 7.334072 5.433694 42 H 11.095616 12.250396 13.925612 11.576171 9.491738 43 H 9.731316 11.175117 13.144403 11.548652 9.238897 44 H 6.034509 7.109553 9.064485 8.308923 6.115125 45 H 4.830500 5.527235 7.346043 6.681090 4.607099 46 H 5.808963 6.878073 8.454566 6.377227 4.041247 47 H 5.372684 6.965343 8.864406 7.543121 5.155856 48 H 6.703278 8.112589 9.924790 8.087700 5.702731 41 42 43 44 45 41 H 0.000000 42 H 4.291289 0.000000 43 H 4.953930 2.522943 0.000000 44 H 4.477062 5.989582 4.533646 0.000000 45 H 4.567110 7.200579 6.087147 1.772236 0.000000 46 H 3.494829 6.393027 6.056471 4.767277 4.408128 47 H 4.896581 6.872469 5.984037 4.909723 4.823196 48 H 3.556774 5.130745 4.542090 4.415796 4.737551 46 47 48 46 H 0.000000 47 H 1.775401 0.000000 48 H 1.774650 1.771091 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2295882 0.0722157 0.0655256 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2351128983 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-53453.chk" B after Tr= -0.000020 -0.000005 0.000009 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40649283. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 2403. Iteration 1 A*A^-1 deviation from orthogonality is 2.91D-15 for 2752 2735. Iteration 1 A^-1*A deviation from unit magnitude is 4.33D-15 for 2403. Iteration 1 A^-1*A deviation from orthogonality is 3.44D-15 for 2610 447. Error on total polarization charges = 0.00935 SCF Done: E(RAPF) = -1794.20712089 A.U. after 4 cycles NFock= 4 Conv=0.38D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000090 0.000000265 0.000000008 2 9 0.000000301 0.000000783 0.000000473 3 9 -0.000000010 0.000000703 0.000000068 4 8 -0.000000030 0.000000054 -0.000000130 5 7 0.000000409 0.000000098 0.000000407 6 7 0.000000427 -0.000000389 0.000000436 7 7 0.000000400 -0.000000096 0.000000555 8 7 -0.000000247 0.000000003 -0.000000167 9 7 -0.000000473 -0.000001642 -0.000000891 10 6 0.000000443 -0.000000563 0.000000590 11 6 0.000000458 0.000000017 0.000000668 12 6 0.000000324 0.000000023 0.000000313 13 6 0.000000126 0.000000413 0.000000129 14 6 -0.000000014 0.000000366 0.000000033 15 6 -0.000000258 0.000000594 -0.000000194 16 6 -0.000000008 0.000000121 -0.000000086 17 6 -0.000000057 -0.000000069 -0.000000229 18 6 -0.000000115 -0.000000350 -0.000000124 19 6 -0.000000301 -0.000001461 -0.000000679 20 6 -0.000000217 -0.000000514 -0.000000375 21 6 -0.000000178 -0.000000751 -0.000000469 22 6 -0.000000208 -0.000001034 -0.000000530 23 6 -0.000000410 -0.000001086 -0.000000627 24 6 -0.000000432 -0.000000886 -0.000000698 25 6 -0.000000286 -0.000000646 -0.000000441 26 6 0.000000112 0.000000523 0.000000180 27 6 0.000000055 0.000000493 0.000000092 28 6 0.000000001 0.000000704 0.000000249 29 6 0.000000181 0.000000989 0.000000307 30 6 0.000000201 0.000000996 0.000000460 31 6 0.000000089 0.000000798 0.000000391 32 1 0.000000532 -0.000000615 0.000000518 33 1 0.000000570 0.000000277 0.000000763 34 1 -0.000000128 -0.000000081 0.000000020 35 1 0.000000036 0.000000644 0.000000127 36 1 -0.000000102 -0.000000210 -0.000000142 37 1 -0.000000123 -0.000000688 -0.000000267 38 1 -0.000000214 -0.000001206 -0.000000495 39 1 -0.000000425 -0.000000985 -0.000000699 40 1 -0.000000327 -0.000000481 -0.000000484 41 1 -0.000000087 0.000000344 -0.000000025 42 1 0.000000160 0.000001135 0.000000404 43 1 0.000000274 0.000001186 0.000000579 44 1 0.000000335 0.000000294 0.000000451 45 1 0.000000221 -0.000000007 0.000000325 46 1 -0.000000338 0.000000461 -0.000000344 47 1 -0.000000340 0.000000683 -0.000000297 48 1 -0.000000234 0.000000793 -0.000000153 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001642 RMS 0.000000498 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000146 RMS 0.000000037 Search for a local minimum. Step number 49 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 49 DE= 8.64D-12 DEPred=-1.05D-11 R=-8.21D-01 Trust test=-8.21D-01 RLast= 7.75D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 -1 ITU= 0 0 0 -1 0 0 -1 0 0 0 0 0 0 0 0 0 1 0 0 1 ITU= 1 -1 1 -1 1 -1 -1 1 0 Eigenvalues --- 0.00213 0.00263 0.00299 0.00396 0.00483 Eigenvalues --- 0.00808 0.00944 0.01274 0.01420 0.01631 Eigenvalues --- 0.01794 0.01914 0.02047 0.02067 0.02074 Eigenvalues --- 0.02129 0.02141 0.02158 0.02175 0.02185 Eigenvalues --- 0.02192 0.02202 0.02212 0.02227 0.02232 Eigenvalues --- 0.02241 0.02255 0.02270 0.02301 0.02410 Eigenvalues --- 0.02453 0.02491 0.03108 0.04570 0.04669 Eigenvalues --- 0.04874 0.05094 0.05471 0.05553 0.05581 Eigenvalues --- 0.05791 0.06024 0.06097 0.06695 0.07141 Eigenvalues --- 0.07377 0.08471 0.08611 0.09824 0.12551 Eigenvalues --- 0.15004 0.15469 0.15819 0.15905 0.15943 Eigenvalues --- 0.15996 0.16000 0.16002 0.16007 0.16018 Eigenvalues --- 0.16021 0.16116 0.16143 0.16861 0.18542 Eigenvalues --- 0.19043 0.19238 0.20602 0.22011 0.22042 Eigenvalues --- 0.22319 0.22850 0.22949 0.23340 0.23758 Eigenvalues --- 0.24006 0.24623 0.24675 0.24787 0.24965 Eigenvalues --- 0.25056 0.25142 0.25812 0.26090 0.26704 Eigenvalues --- 0.27216 0.28193 0.29351 0.29454 0.30949 Eigenvalues --- 0.32098 0.33581 0.34450 0.34486 0.34532 Eigenvalues --- 0.34632 0.34687 0.34810 0.34873 0.35345 Eigenvalues --- 0.35415 0.35444 0.35458 0.35494 0.35533 Eigenvalues --- 0.35689 0.35937 0.35970 0.36416 0.36915 Eigenvalues --- 0.39425 0.40613 0.41020 0.41897 0.42313 Eigenvalues --- 0.42866 0.43917 0.45364 0.45605 0.46559 Eigenvalues --- 0.46744 0.46814 0.46990 0.47507 0.47531 Eigenvalues --- 0.47978 0.48598 0.49297 0.51003 0.51519 Eigenvalues --- 0.52280 0.53633 0.54144 0.56084 0.59198 Eigenvalues --- 0.63420 0.67598 1.26194 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 49 48 47 46 45 44 43 42 41 40 RFO step: Lambda=-2.26769069D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.13416045D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002094 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28399 0.00000 0.00000 0.00000 0.00000 3.28399 R2 3.24078 0.00000 0.00000 0.00000 0.00000 3.24078 R3 2.56039 -0.00000 0.00000 0.00000 0.00000 2.56039 R4 2.54003 0.00000 0.00000 0.00000 0.00000 2.54003 R5 2.65202 -0.00000 0.00000 -0.00000 -0.00000 2.65202 R6 1.84701 0.00000 0.00000 0.00000 0.00000 1.84701 R7 2.55187 0.00000 0.00000 0.00000 0.00000 2.55187 R8 2.54376 -0.00000 0.00000 -0.00000 -0.00000 2.54375 R9 2.73198 -0.00000 0.00000 -0.00000 -0.00000 2.73198 R10 2.49770 -0.00000 0.00000 -0.00000 -0.00000 2.49770 R11 2.56659 0.00000 0.00000 0.00000 0.00000 2.56659 R12 2.49785 -0.00000 0.00000 -0.00000 -0.00000 2.49785 R13 2.46561 -0.00000 0.00000 -0.00000 -0.00000 2.46561 R14 2.60519 -0.00000 0.00000 -0.00000 -0.00000 2.60519 R15 2.19787 -0.00000 0.00000 -0.00000 -0.00000 2.19787 R16 2.04441 0.00000 0.00000 0.00000 0.00000 2.04441 R17 2.04293 -0.00000 0.00000 -0.00000 -0.00000 2.04293 R18 2.93706 -0.00000 0.00000 -0.00000 -0.00000 2.93706 R19 2.06209 0.00000 0.00000 0.00000 0.00000 2.06209 R20 2.06233 0.00000 0.00000 0.00000 0.00000 2.06233 R21 2.95973 0.00000 0.00000 0.00000 0.00000 2.95973 R22 2.88182 0.00000 0.00000 -0.00000 -0.00000 2.88182 R23 2.89967 -0.00000 0.00000 -0.00000 -0.00000 2.89967 R24 2.84265 0.00000 0.00000 -0.00000 -0.00000 2.84265 R25 2.06638 0.00000 0.00000 0.00000 0.00000 2.06638 R26 2.06435 -0.00000 0.00000 -0.00000 -0.00000 2.06435 R27 2.06555 0.00000 0.00000 0.00000 0.00000 2.06555 R28 2.06492 0.00000 0.00000 0.00000 0.00000 2.06492 R29 2.59246 -0.00000 0.00000 -0.00000 -0.00000 2.59246 R30 2.04197 0.00000 0.00000 0.00000 0.00000 2.04197 R31 2.77702 -0.00000 0.00000 -0.00000 -0.00000 2.77702 R32 2.70086 0.00000 0.00000 0.00000 0.00000 2.70086 R33 2.65142 -0.00000 0.00000 -0.00000 -0.00000 2.65142 R34 2.65026 -0.00000 0.00000 -0.00000 -0.00000 2.65026 R35 2.61765 0.00000 0.00000 0.00000 0.00000 2.61765 R36 2.05050 0.00000 0.00000 0.00000 0.00000 2.05050 R37 2.65080 -0.00000 0.00000 -0.00000 -0.00000 2.65080 R38 2.04971 0.00000 0.00000 0.00000 0.00000 2.04971 R39 2.64891 0.00000 0.00000 0.00000 0.00000 2.64891 R40 2.61958 -0.00000 0.00000 -0.00000 -0.00000 2.61958 R41 2.04993 -0.00000 0.00000 -0.00000 -0.00000 2.04993 R42 2.04882 -0.00000 0.00000 0.00000 0.00000 2.04882 R43 2.63789 0.00000 0.00000 0.00000 0.00000 2.63789 R44 2.63943 0.00000 0.00000 -0.00000 -0.00000 2.63943 R45 2.62049 -0.00000 0.00000 -0.00000 -0.00000 2.62049 R46 2.04610 -0.00000 0.00000 -0.00000 -0.00000 2.04610 R47 2.61997 0.00000 0.00000 0.00000 0.00000 2.61997 R48 2.62934 0.00000 0.00000 0.00000 0.00000 2.62934 R49 2.04877 0.00000 0.00000 -0.00000 -0.00000 2.04877 R50 2.61846 0.00000 0.00000 0.00000 0.00000 2.61846 R51 2.04931 0.00000 0.00000 0.00000 0.00000 2.04931 A1 1.56409 -0.00000 0.00000 -0.00000 -0.00000 1.56409 A2 1.85758 -0.00000 0.00000 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D121 3.13882 -0.00000 0.00000 -0.00000 -0.00000 3.13882 D122 -0.00061 -0.00000 0.00000 -0.00000 -0.00000 -0.00061 D123 -0.00349 -0.00000 0.00000 -0.00000 -0.00000 -0.00349 D124 3.14026 0.00000 0.00000 -0.00000 -0.00000 3.14026 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000127 0.000006 NO RMS Displacement 0.000021 0.000004 NO Predicted change in Energy=-8.476430D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965001 7.977809 6.696178 2 9 0 -2.000555 10.814030 2.790447 3 9 0 2.384595 9.355882 -0.047432 4 8 0 1.084290 8.430108 4.473324 5 7 0 1.112230 11.209734 5.093614 6 7 0 2.117111 10.937279 5.953581 7 7 0 2.694585 12.634687 4.573024 8 7 0 -0.488042 7.380426 6.491698 9 7 0 3.764717 4.202456 11.976113 10 6 0 3.038849 11.816509 5.600996 11 6 0 1.474406 12.219257 4.280183 12 6 0 -0.110569 10.438698 5.111383 13 6 0 -0.053996 9.196425 4.179093 14 6 0 -1.351648 8.342113 4.377330 15 6 0 -1.365899 7.116374 3.454368 16 6 0 -1.473548 7.894168 5.808170 17 6 0 -2.183207 7.277924 8.052647 18 6 0 -0.863213 7.031636 7.771602 19 6 0 2.980862 4.684895 11.265099 20 6 0 0.124512 6.436283 8.682369 21 6 0 -0.109832 6.366584 10.063976 22 6 0 0.820469 5.791121 10.913782 23 6 0 2.016709 5.277015 10.391876 24 6 0 2.266416 5.348563 9.014409 25 6 0 1.326435 5.923411 8.173220 26 6 0 0.067776 9.647529 2.727445 27 6 0 1.184460 9.289986 1.969984 28 6 0 1.297015 9.716452 0.655299 29 6 0 0.330567 10.498861 0.042114 30 6 0 -0.788111 10.862854 0.785098 31 6 0 -0.898398 10.436317 2.098822 32 1 0 3.991811 11.872401 6.110065 33 1 0 0.826361 12.616685 3.511548 34 1 0 0.907649 7.989445 5.327673 35 1 0 -2.211409 8.975224 4.141364 36 1 0 -2.733400 7.070029 8.959114 37 1 0 -1.019815 6.780996 10.485382 38 1 0 0.631584 5.744551 11.980856 39 1 0 3.191745 4.951478 8.610883 40 1 0 1.515244 5.972317 7.106716 41 1 0 1.959311 8.679505 2.416376 42 1 0 0.452553 10.813422 -0.988216 43 1 0 -1.576570 11.472908 0.358253 44 1 0 -0.940314 11.089419 4.830620 45 1 0 -0.256496 10.114572 6.143207 46 1 0 -0.483917 6.497373 3.634079 47 1 0 -2.259244 6.513436 3.636407 48 1 0 -1.368436 7.423864 2.405819 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.922300 0.000000 3 F 8.717427 5.423033 0.000000 4 O 4.641380 4.246342 4.794276 0.000000 5 N 5.444021 3.892375 5.611242 2.848133 0.000000 6 N 5.927713 5.193821 6.211644 3.089302 1.350393 7 N 7.630545 5.341976 5.674087 4.503495 2.192111 8 N 2.556170 5.270350 7.410444 2.765482 4.379396 9 N 9.349872 12.701485 13.154017 9.019400 10.173811 10 C 7.209803 5.856598 6.195762 4.069356 2.082660 11 C 6.598125 4.033525 5.268359 3.814071 1.346097 12 C 4.088439 3.016565 5.831956 2.422651 1.445700 13 C 4.036669 2.886880 4.882178 1.403391 2.499969 14 C 2.848277 3.008264 5.879265 2.439416 3.847988 15 C 3.715983 3.810018 5.598589 2.961012 5.058048 16 C 1.737811 4.232018 7.163096 2.934549 4.264952 17 C 1.714949 6.342567 9.528589 4.981528 5.922408 18 C 2.543481 6.357040 8.779958 4.077638 5.341395 19 C 8.189726 11.584495 12.253448 7.984473 9.173469 20 C 3.983259 7.641683 9.478474 4.755268 6.053147 21 C 4.700011 8.732630 10.835065 6.077784 7.046562 22 C 6.074502 9.958733 11.631949 6.965154 7.957440 23 C 6.765346 10.226371 11.213904 6.770573 8.005425 24 C 6.297210 9.317513 9.909063 5.613804 7.145495 25 C 4.981830 7.997578 8.971102 4.475644 6.121688 26 C 5.266550 2.375434 3.626658 2.358709 3.021609 27 C 6.424698 3.624940 2.348326 2.648798 3.667112 28 C 7.594727 4.078909 1.344125 4.034507 4.686435 29 C 7.841750 3.617567 2.352329 4.948076 5.160813 30 C 6.928435 2.343892 3.609727 4.798661 4.721751 31 C 5.608101 1.354903 4.068389 3.687030 3.689116 32 H 7.994287 6.931699 6.843302 4.793953 3.124786 33 H 6.784945 3.429432 5.072205 4.303367 2.136391 34 H 4.107355 4.782619 5.739361 0.977393 3.235259 35 H 2.844260 2.291428 6.230101 3.356929 4.116599 36 H 2.449200 7.253072 10.608339 6.045402 6.846029 37 H 4.424271 8.742953 11.364867 6.579640 7.295924 38 H 6.771314 10.820877 12.680476 7.986251 8.805302 39 H 7.122520 9.757406 9.747650 5.801865 7.474044 40 H 4.925763 7.377886 7.961540 3.627839 5.625437 41 H 6.561855 4.514052 2.590116 2.249199 3.779843 42 H 8.875262 4.505112 2.596590 5.992302 6.130325 43 H 7.369719 2.555279 4.509679 5.768242 5.451839 44 H 4.154731 2.315654 6.152687 3.361341 2.072818 45 H 3.493929 3.843434 6.773107 2.724635 2.043144 46 H 4.209979 4.652466 5.472929 2.626608 5.185005 47 H 3.464777 4.390635 6.573842 3.943764 5.962005 48 H 4.611188 3.469977 4.882251 3.361988 5.264101 6 7 8 9 10 6 N 0.000000 7 N 2.262876 0.000000 8 N 4.441576 6.435657 0.000000 9 N 9.183863 11.271798 7.633103 0.000000 10 C 1.321727 1.358182 5.736823 9.957048 0.000000 11 C 2.203814 1.321808 5.670651 11.346452 2.086681 12 C 2.433195 3.602927 3.376504 10.051521 3.472307 13 C 3.300468 4.419448 2.972270 10.015778 4.295619 14 C 4.609962 5.902244 2.478146 10.052635 5.731078 15 C 5.742538 6.941952 3.172653 10.365051 6.789778 16 C 4.708981 6.432063 1.304747 8.894475 5.982425 17 C 6.024093 8.037135 2.306655 7.760792 7.340247 18 C 5.238471 7.367700 1.378609 6.862937 6.544664 19 C 8.249278 10.395432 6.487260 1.163064 9.107433 20 C 5.628118 7.868431 2.462858 5.393499 6.850917 21 C 6.538034 8.792294 3.732572 4.832375 7.715833 22 C 7.264147 9.515878 4.877799 3.510128 8.333800 23 C 7.193548 9.404993 5.090138 2.592299 8.170819 24 C 6.373751 8.543818 4.252008 3.511433 7.354071 25 C 5.539931 7.737859 2.871016 4.834140 6.654119 26 C 4.033755 4.385133 4.429254 11.351390 4.667873 27 C 4.410494 4.499257 5.185515 11.517955 4.796491 28 C 5.498615 5.081128 6.535059 12.831778 5.648375 29 C 6.191073 5.538905 7.210540 13.923306 6.322354 30 C 5.929508 5.442145 6.691982 13.795940 6.224785 31 C 4.919698 4.885083 5.366957 12.576429 5.447208 32 H 2.100819 2.150900 6.355515 9.658683 1.081856 33 H 3.232641 2.148794 6.166633 12.291544 3.146614 34 H 3.247197 5.033975 1.916719 8.167367 4.388979 35 H 5.086244 6.135697 3.322265 10.948821 6.145619 36 H 6.893208 8.925594 3.350540 7.716915 8.192978 37 H 6.903059 9.111446 4.073280 5.635858 8.104713 38 H 8.093162 10.325015 5.836138 3.492077 9.130510 39 H 6.636709 8.693858 4.891990 3.494868 7.497429 40 H 5.132526 7.224792 2.524713 5.648324 6.224399 41 H 4.199317 4.564561 4.928021 10.709437 4.598696 42 H 7.139652 6.266665 8.283676 14.924782 7.149323 43 H 6.725910 6.112019 7.453351 14.709299 6.993318 44 H 3.260680 3.958118 4.089054 10.982971 4.117751 45 H 2.519289 4.186327 2.765974 9.227462 3.748317 46 H 5.644308 6.975035 2.990951 9.638832 6.676216 47 H 6.640193 7.930156 3.470088 10.544166 7.749321 48 H 6.089314 6.953962 4.179879 11.327721 6.994901 11 12 13 14 15 11 C 0.000000 12 C 2.524565 0.000000 13 C 3.388767 1.554223 0.000000 14 C 4.798777 2.544559 1.566221 0.000000 15 C 5.898196 3.919106 2.563772 1.534438 0.000000 16 C 5.452666 2.969488 2.522874 1.504266 2.481318 17 C 7.212932 4.789296 4.818569 3.915603 4.673143 18 C 6.675768 4.387632 4.271682 3.671104 4.347228 19 C 10.383885 8.973929 8.931727 8.921169 9.263582 20 C 7.392175 5.369035 5.284860 4.934025 5.478672 21 C 8.379490 6.411731 6.530159 6.146769 6.769551 22 C 9.260303 7.492306 7.597159 7.345125 7.885390 23 C 9.265075 7.684523 7.632055 7.544231 7.934375 24 C 8.381325 6.840551 6.600805 6.599563 6.872621 25 C 7.403736 5.641599 5.345208 5.237464 5.562318 26 C 3.317135 2.518118 1.524993 2.537912 2.998431 27 C 3.741886 3.586785 2.534302 3.622929 3.665011 28 C 4.408546 4.728596 3.809564 4.770507 4.656855 29 C 4.714802 5.088783 4.354173 5.125964 5.095359 30 C 4.378861 4.399513 3.851638 4.424459 4.636265 31 C 3.683396 3.113874 2.564737 3.127735 3.616364 32 H 3.131471 4.458968 5.220925 6.634596 7.640522 33 H 1.081069 2.860234 3.594277 4.874964 5.921376 34 H 4.394287 2.661276 1.923745 2.476277 3.072547 35 H 4.912051 2.737923 2.169051 1.093480 2.154570 36 H 8.130964 5.747365 5.877871 4.951786 5.672252 37 H 8.619763 6.563945 6.821758 6.313121 7.047511 38 H 10.096164 8.353171 8.558794 8.276119 8.864132 39 H 8.632776 7.298038 6.942274 7.075436 7.214468 40 H 6.856764 5.154918 4.629078 4.613519 4.790564 41 H 4.029734 3.826517 2.725396 3.862852 3.818092 42 H 5.547664 6.136989 5.438046 6.176697 6.059000 43 H 5.024641 5.080452 4.701002 5.099553 5.348803 44 H 2.722202 1.091211 2.189401 2.814669 4.226143 45 H 3.300996 1.091336 2.177555 2.731171 4.177299 46 H 6.082141 4.225620 2.786890 2.169896 1.092406 47 H 6.849158 4.711692 3.515118 2.171809 1.093040 48 H 5.881393 4.241643 2.830940 2.174930 1.092708 16 17 18 19 20 16 C 0.000000 17 C 2.433321 0.000000 18 C 2.229695 1.371871 0.000000 19 C 7.740754 6.611449 5.699879 0.000000 20 C 3.597256 2.535838 1.469538 4.230436 0.000000 21 C 4.722830 3.029005 2.502969 3.717952 1.403073 22 C 5.979348 4.406671 3.774514 2.452439 2.424829 23 C 6.327855 5.207199 4.270653 1.429236 2.801201 24 C 5.545034 4.944346 3.764555 2.452854 2.425106 25 C 4.161400 3.763885 2.486768 3.718974 1.402459 26 C 3.865336 6.248178 5.757878 10.295889 6.765829 27 C 4.872882 7.237980 6.553768 10.527728 7.370429 28 C 6.127709 8.531068 7.906743 11.862536 8.750322 29 C 6.579259 8.992338 8.555218 12.914397 9.549922 30 C 5.874877 8.222852 7.968383 12.735884 9.099138 31 C 4.533496 6.861066 6.616157 11.495571 7.771082 32 H 6.766656 7.938117 7.054429 8.902620 7.150115 33 H 5.732907 7.627677 7.224645 11.299235 8.088718 34 H 2.431061 4.181524 3.166408 7.104315 3.778837 35 H 2.119283 4.263773 4.332874 9.803785 5.702936 36 H 3.492117 1.080562 2.215685 6.607513 2.940388 37 H 4.829217 2.742009 2.729825 4.583341 2.163138 38 H 6.866913 5.070020 4.648529 2.674750 3.408171 39 H 6.187050 5.883374 4.634018 2.675892 3.408471 40 H 3.783202 4.034593 2.687245 4.593216 2.152228 41 H 4.889330 7.133894 6.273800 9.762191 6.903710 42 H 7.643478 10.059035 9.631591 13.931794 10.620130 43 H 6.520704 8.784623 8.671305 13.631089 9.876851 44 H 3.383722 5.143320 5.012078 9.889189 6.133637 45 H 2.554146 3.924889 3.538965 8.136071 4.485791 46 H 2.767143 4.797978 4.189082 8.574511 5.085190 47 H 2.690779 4.482566 4.395142 9.433940 5.581217 48 H 3.436310 5.707173 5.403770 10.242323 6.526813 21 22 23 24 25 21 C 0.000000 22 C 1.385203 0.000000 23 C 2.411816 1.402741 0.000000 24 C 2.790074 2.427806 1.401745 0.000000 25 C 2.415414 2.790016 2.411793 1.386223 0.000000 26 C 8.038709 9.080449 9.035665 7.927234 6.716378 27 C 8.702538 9.610727 9.366154 8.144283 7.059327 28 C 10.085834 10.994171 10.725087 9.481187 8.420638 29 C 10.849304 11.857318 11.714450 10.524977 9.383036 30 C 10.333155 11.441165 11.461187 10.366248 9.135302 31 C 8.979324 10.111176 10.192694 9.150226 7.887618 32 H 7.922810 8.373476 8.107654 7.346609 6.837494 33 H 9.103546 10.068835 10.130479 9.229346 8.171975 34 H 5.108964 6.003737 5.850936 4.734187 3.541329 35 H 6.804334 8.074432 8.403727 7.546532 6.171366 36 H 2.932348 4.252801 5.275532 5.288162 4.291226 37 H 1.085076 2.133079 3.389864 3.874911 3.403885 38 H 2.147336 1.084662 2.159171 3.410175 3.874649 39 H 3.874843 3.410468 2.158383 1.084778 2.148391 40 H 3.397309 3.874184 3.395171 2.143039 1.084191 41 H 8.253287 9.046858 8.671150 7.397535 6.413878 42 H 11.926508 12.923484 12.751662 11.541545 10.421505 43 H 11.064670 12.224880 12.327787 11.278527 10.014891 44 H 7.098091 8.256948 8.570624 7.793884 6.557344 45 H 5.425989 6.527670 6.827928 6.109314 4.918582 46 H 6.442098 7.429287 7.308231 6.150776 4.920428 47 H 6.779025 7.935148 8.090048 7.124705 5.812736 48 H 7.832579 8.935469 8.935619 7.822562 6.540382 26 27 28 29 30 26 C 0.000000 27 C 1.395911 0.000000 28 C 2.410304 1.386701 0.000000 29 C 2.829280 2.430473 1.386428 0.000000 30 C 2.445868 2.787276 2.383030 1.391386 0.000000 31 C 1.396727 2.380961 2.724299 2.396730 1.385629 32 H 5.638282 5.629419 6.454806 7.218819 7.226487 33 H 3.163251 3.683963 4.097685 4.094870 3.621598 34 H 3.196219 3.611385 4.996522 5.879398 5.636228 35 H 2.765112 4.043004 5.001110 5.058355 4.105295 36 H 7.302314 8.314190 9.602142 10.032829 9.218688 37 H 8.341789 9.146904 10.517373 11.167269 10.526669 38 H 10.058665 10.634535 12.020276 12.854090 12.391835 39 H 8.150271 8.182504 9.465004 10.601113 10.584259 40 H 5.897488 6.123917 7.462369 8.473586 8.317792 41 H 2.147496 1.082750 2.148322 3.405875 3.869937 42 H 3.913246 3.406977 2.148860 1.084163 2.164793 43 H 3.413056 3.871190 3.380956 2.164689 1.084449 44 H 2.742013 3.991974 4.931935 4.989357 4.054719 45 H 3.462761 4.491334 5.717432 6.141308 5.436164 46 H 3.324129 3.653954 4.733637 5.438520 5.221748 47 H 4.007964 4.727080 5.638554 5.958999 5.404779 48 H 2.666615 3.192121 3.927455 4.234302 3.845799 31 32 33 34 35 31 C 0.000000 32 H 6.485874 0.000000 33 H 3.118428 4.162490 0.000000 34 H 4.435591 5.020114 4.971546 0.000000 35 H 2.833861 7.123858 4.783822 3.479599 0.000000 36 H 7.858927 8.741186 8.550630 5.223976 5.207011 37 H 9.149345 8.377483 9.278901 5.637147 6.817704 38 H 11.045729 9.127315 10.908407 7.027134 8.943014 39 H 9.445617 7.402255 9.505455 5.022530 8.084628 40 H 7.129655 6.475932 7.586002 2.757349 5.630161 41 H 3.369531 5.288571 4.240798 3.171407 4.523045 42 H 3.390734 8.002085 4.862033 6.933426 6.065332 43 H 2.136356 8.015597 4.126205 6.557514 4.577486 44 H 2.809096 5.155181 2.682095 3.643058 2.561363 45 H 4.107629 4.597736 3.789298 2.556657 3.021122 46 H 4.247834 7.419810 6.259220 2.651603 3.062893 47 H 4.427761 8.597278 6.840044 3.881777 2.513497 48 H 3.064320 7.889434 5.745012 3.746688 2.475770 36 37 38 39 40 36 H 0.000000 37 H 2.312878 0.000000 38 H 4.712848 2.457190 0.000000 39 H 6.302131 4.959649 4.305822 0.000000 40 H 4.763121 4.300682 4.958828 2.472910 0.000000 41 H 8.210930 8.808427 10.092378 7.334098 5.433724 42 H 11.095614 12.250378 13.925599 11.576193 9.491761 43 H 9.731311 11.175095 13.144387 11.548670 9.238916 44 H 6.034494 7.109512 9.064456 8.308948 6.115155 45 H 4.830489 5.527193 7.346013 6.681117 4.607135 46 H 5.808968 6.878080 8.454571 6.377215 4.041230 47 H 5.372693 6.965359 8.864418 7.543103 5.155833 48 H 6.703283 8.112592 9.924793 8.087692 5.702722 41 42 43 44 45 41 H 0.000000 42 H 4.291289 0.000000 43 H 4.953930 2.522943 0.000000 44 H 4.477062 5.989583 4.533647 0.000000 45 H 4.567110 7.200579 6.087148 1.772236 0.000000 46 H 3.494834 6.393032 6.056474 4.767274 4.408127 47 H 4.896584 6.872471 5.984037 4.909719 4.823197 48 H 3.556775 5.130748 4.542093 4.415795 4.737551 46 47 48 46 H 0.000000 47 H 1.775401 0.000000 48 H 1.774650 1.771091 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2295883 0.0722156 0.0655257 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2349056209 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-53453.chk" B after Tr= 0.000018 0.000005 -0.000008 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40649283. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 633. Iteration 1 A*A^-1 deviation from orthogonality is 2.93D-15 for 1100 308. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 202. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2856 1737. Error on total polarization charges = 0.00935 SCF Done: E(RAPF) = -1794.20712089 A.U. after 3 cycles NFock= 3 Conv=0.82D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000010 0.000000210 0.000000046 2 9 0.000000231 0.000000830 0.000000445 3 9 -0.000000026 0.000000688 0.000000100 4 8 -0.000000030 0.000000082 -0.000000072 5 7 0.000000347 -0.000000165 0.000000589 6 7 0.000000273 -0.000000244 0.000000335 7 7 0.000000726 -0.000000164 0.000000698 8 7 -0.000000080 -0.000000098 -0.000000220 9 7 -0.000000490 -0.000001625 -0.000000907 10 6 0.000000440 -0.000000400 0.000000494 11 6 0.000000461 -0.000000005 0.000000626 12 6 0.000000325 0.000000213 0.000000346 13 6 0.000000039 0.000000264 0.000000151 14 6 -0.000000078 0.000000377 -0.000000014 15 6 -0.000000272 0.000000637 -0.000000198 16 6 -0.000000131 0.000000221 -0.000000017 17 6 -0.000000136 -0.000000099 -0.000000153 18 6 -0.000000154 -0.000000193 -0.000000271 19 6 -0.000000178 -0.000001537 -0.000000564 20 6 -0.000000219 -0.000000549 -0.000000415 21 6 -0.000000203 -0.000000765 -0.000000368 22 6 -0.000000423 -0.000000986 -0.000000446 23 6 -0.000000364 -0.000001102 -0.000000680 24 6 -0.000000314 -0.000000891 -0.000000749 25 6 -0.000000352 -0.000000573 -0.000000529 26 6 0.000000109 0.000000516 0.000000212 27 6 -0.000000005 0.000000491 0.000000154 28 6 0.000000033 0.000000755 0.000000126 29 6 0.000000140 0.000000956 0.000000382 30 6 0.000000195 0.000000990 0.000000499 31 6 0.000000204 0.000000783 0.000000298 32 1 0.000000474 -0.000000634 0.000000494 33 1 0.000000508 0.000000305 0.000000679 34 1 -0.000000058 -0.000000074 -0.000000106 35 1 0.000000040 0.000000588 0.000000166 36 1 -0.000000142 -0.000000188 -0.000000205 37 1 -0.000000106 -0.000000747 -0.000000270 38 1 -0.000000226 -0.000001236 -0.000000482 39 1 -0.000000381 -0.000000963 -0.000000714 40 1 -0.000000290 -0.000000453 -0.000000471 41 1 -0.000000049 0.000000297 0.000000008 42 1 0.000000157 0.000001138 0.000000410 43 1 0.000000294 0.000001184 0.000000571 44 1 0.000000354 0.000000291 0.000000540 45 1 0.000000246 -0.000000038 0.000000275 46 1 -0.000000321 0.000000440 -0.000000336 47 1 -0.000000322 0.000000694 -0.000000298 48 1 -0.000000237 0.000000781 -0.000000162 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001625 RMS 0.000000498 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000243 RMS 0.000000046 Search for a local minimum. Step number 50 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 50 DE= 2.27D-11 DEPred=-8.48D-12 R=-2.68D+00 Trust test=-2.68D+00 RLast= 7.03D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 ITU= -1 0 0 0 -1 0 0 -1 0 0 0 0 0 0 0 0 0 1 0 0 ITU= 1 1 -1 1 -1 1 -1 -1 1 0 Eigenvalues --- 0.00211 0.00249 0.00310 0.00389 0.00545 Eigenvalues --- 0.00798 0.00936 0.01251 0.01429 0.01631 Eigenvalues --- 0.01794 0.01913 0.02046 0.02067 0.02074 Eigenvalues --- 0.02129 0.02139 0.02158 0.02175 0.02185 Eigenvalues --- 0.02192 0.02202 0.02212 0.02228 0.02232 Eigenvalues --- 0.02241 0.02255 0.02271 0.02299 0.02408 Eigenvalues --- 0.02453 0.02490 0.03111 0.04553 0.04676 Eigenvalues --- 0.04874 0.05089 0.05474 0.05547 0.05580 Eigenvalues --- 0.05840 0.06001 0.06097 0.06695 0.07166 Eigenvalues --- 0.07373 0.08468 0.08570 0.09819 0.12561 Eigenvalues --- 0.15049 0.15491 0.15778 0.15895 0.15942 Eigenvalues --- 0.15996 0.16001 0.16002 0.16007 0.16017 Eigenvalues --- 0.16021 0.16114 0.16150 0.16873 0.18441 Eigenvalues --- 0.18962 0.19242 0.20640 0.21984 0.22044 Eigenvalues --- 0.22124 0.22807 0.22956 0.23357 0.23764 Eigenvalues --- 0.23997 0.24612 0.24676 0.24788 0.24965 Eigenvalues --- 0.25060 0.25139 0.25815 0.26062 0.26744 Eigenvalues --- 0.27224 0.28212 0.29357 0.29496 0.30959 Eigenvalues --- 0.32096 0.33571 0.34450 0.34485 0.34529 Eigenvalues --- 0.34609 0.34688 0.34814 0.34893 0.35345 Eigenvalues --- 0.35415 0.35446 0.35460 0.35495 0.35537 Eigenvalues --- 0.35690 0.35951 0.35971 0.36410 0.36865 Eigenvalues --- 0.39408 0.40600 0.41123 0.41951 0.42305 Eigenvalues --- 0.42851 0.43866 0.45335 0.45464 0.46542 Eigenvalues --- 0.46707 0.46803 0.46958 0.47519 0.47532 Eigenvalues --- 0.47978 0.48603 0.49356 0.50879 0.51443 Eigenvalues --- 0.52216 0.53619 0.54135 0.56100 0.59208 Eigenvalues --- 0.63550 0.67604 1.26222 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 50 49 48 47 46 45 44 43 42 41 RFO step: Lambda=-4.07451982D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.11177042D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002855 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28399 -0.00000 0.00000 -0.00000 -0.00000 3.28399 R2 3.24078 -0.00000 0.00000 -0.00000 -0.00000 3.24078 R3 2.56039 0.00000 0.00000 -0.00000 -0.00000 2.56039 R4 2.54003 -0.00000 0.00000 -0.00000 -0.00000 2.54003 R5 2.65202 0.00000 0.00000 -0.00000 -0.00000 2.65202 R6 1.84701 0.00000 0.00000 -0.00000 -0.00000 1.84701 R7 2.55187 -0.00000 0.00000 -0.00000 -0.00000 2.55187 R8 2.54375 0.00000 0.00000 0.00000 0.00000 2.54375 R9 2.73198 -0.00000 0.00000 0.00000 0.00000 2.73198 R10 2.49770 -0.00000 0.00000 0.00000 0.00000 2.49770 R11 2.56659 -0.00000 0.00000 -0.00000 -0.00000 2.56659 R12 2.49785 0.00000 0.00000 0.00000 0.00000 2.49786 R13 2.46561 -0.00000 0.00000 0.00000 0.00000 2.46561 R14 2.60519 -0.00000 0.00000 -0.00000 -0.00000 2.60519 R15 2.19787 -0.00000 0.00000 0.00000 0.00000 2.19787 R16 2.04441 -0.00000 0.00000 -0.00000 -0.00000 2.04441 R17 2.04293 0.00000 0.00000 -0.00000 -0.00000 2.04293 R18 2.93706 0.00000 0.00000 0.00000 0.00000 2.93706 R19 2.06209 -0.00000 0.00000 -0.00000 -0.00000 2.06209 R20 2.06233 -0.00000 0.00000 -0.00000 -0.00000 2.06233 R21 2.95973 0.00000 0.00000 -0.00000 -0.00000 2.95973 R22 2.88182 0.00000 0.00000 0.00000 0.00000 2.88182 R23 2.89967 -0.00000 0.00000 0.00000 0.00000 2.89967 R24 2.84265 0.00000 0.00000 0.00000 0.00000 2.84265 R25 2.06638 -0.00000 0.00000 -0.00000 -0.00000 2.06638 R26 2.06435 0.00000 0.00000 0.00000 0.00000 2.06435 R27 2.06555 -0.00000 0.00000 -0.00000 -0.00000 2.06555 R28 2.06492 0.00000 0.00000 -0.00000 -0.00000 2.06492 R29 2.59246 0.00000 0.00000 0.00000 0.00000 2.59246 R30 2.04197 -0.00000 0.00000 -0.00000 -0.00000 2.04197 R31 2.77702 -0.00000 0.00000 0.00000 0.00000 2.77702 R32 2.70086 0.00000 0.00000 0.00000 0.00000 2.70086 R33 2.65142 0.00000 0.00000 0.00000 0.00000 2.65142 R34 2.65026 0.00000 0.00000 0.00000 0.00000 2.65026 R35 2.61765 0.00000 0.00000 -0.00000 -0.00000 2.61765 R36 2.05050 -0.00000 0.00000 -0.00000 -0.00000 2.05050 R37 2.65080 0.00000 0.00000 0.00000 0.00000 2.65080 R38 2.04971 0.00000 0.00000 0.00000 0.00000 2.04971 R39 2.64891 0.00000 0.00000 -0.00000 -0.00000 2.64891 R40 2.61958 0.00000 0.00000 0.00000 0.00000 2.61958 R41 2.04993 0.00000 0.00000 0.00000 0.00000 2.04993 R42 2.04882 -0.00000 0.00000 -0.00000 -0.00000 2.04882 R43 2.63789 -0.00000 0.00000 -0.00000 -0.00000 2.63789 R44 2.63943 0.00000 0.00000 -0.00000 -0.00000 2.63943 R45 2.62049 0.00000 0.00000 0.00000 0.00000 2.62049 R46 2.04610 0.00000 0.00000 0.00000 0.00000 2.04610 R47 2.61997 -0.00000 0.00000 -0.00000 -0.00000 2.61997 R48 2.62934 -0.00000 0.00000 -0.00000 -0.00000 2.62934 R49 2.04877 -0.00000 0.00000 0.00000 0.00000 2.04877 R50 2.61846 -0.00000 0.00000 -0.00000 -0.00000 2.61846 R51 2.04931 -0.00000 0.00000 -0.00000 -0.00000 2.04931 A1 1.56409 0.00000 0.00000 0.00000 0.00000 1.56409 A2 1.85758 0.00000 0.00000 0.00000 0.00000 1.85758 A3 1.91338 -0.00000 0.00000 -0.00000 -0.00000 1.91338 A4 2.11061 -0.00000 0.00000 -0.00000 -0.00000 2.11061 A5 2.25878 0.00000 0.00000 0.00000 0.00000 2.25878 A6 1.78733 0.00000 0.00000 0.00000 0.00000 1.78734 A7 1.78476 -0.00000 0.00000 0.00000 0.00000 1.78476 A8 1.96107 -0.00000 0.00000 -0.00000 -0.00000 1.96107 A9 2.01072 0.00000 0.00000 -0.00000 -0.00000 2.01072 A10 2.12132 -0.00000 0.00000 -0.00000 -0.00000 2.12132 A11 2.15113 -0.00000 0.00000 0.00000 0.00000 2.15113 A12 1.92858 0.00000 0.00000 -0.00000 -0.00000 1.92858 A13 2.14607 0.00000 0.00000 0.00000 0.00000 2.14607 A14 2.20848 -0.00000 0.00000 0.00000 0.00000 2.20848 A15 1.96939 -0.00000 0.00000 -0.00000 -0.00000 1.96939 A16 1.89858 0.00000 0.00000 0.00000 0.00000 1.89858 A17 1.85784 0.00000 0.00000 -0.00000 -0.00000 1.85784 A18 1.92835 0.00000 0.00000 0.00000 0.00000 1.92835 A19 1.91199 0.00000 0.00000 -0.00000 -0.00000 1.91199 A20 1.89515 -0.00000 0.00000 0.00000 0.00000 1.89515 A21 1.91794 -0.00000 0.00000 -0.00000 -0.00000 1.91794 A22 1.92584 -0.00000 0.00000 0.00000 0.00000 1.92584 A23 1.87165 -0.00000 0.00000 -0.00000 -0.00000 1.87165 A24 1.90699 0.00000 0.00000 0.00000 0.00000 1.90700 A25 1.91502 -0.00000 0.00000 0.00000 0.00000 1.91502 A26 1.92623 -0.00000 0.00000 -0.00000 -0.00000 1.92623 A27 1.94689 -0.00000 0.00000 0.00000 0.00000 1.94689 A28 1.92833 0.00000 0.00000 0.00000 0.00000 1.92833 A29 1.88421 0.00000 0.00000 0.00000 0.00000 1.88421 A30 1.91082 -0.00000 0.00000 -0.00000 -0.00000 1.91082 A31 1.90224 0.00000 0.00000 -0.00000 -0.00000 1.90224 A32 1.89015 -0.00000 0.00000 -0.00000 -0.00000 1.89015 A33 1.92431 -0.00000 0.00000 -0.00000 -0.00000 1.92431 A34 1.92629 0.00000 0.00000 -0.00000 -0.00000 1.92629 A35 1.93095 0.00000 0.00000 0.00000 0.00000 1.93096 A36 1.89643 0.00000 0.00000 -0.00000 -0.00000 1.89643 A37 1.89567 -0.00000 0.00000 0.00000 0.00000 1.89567 A38 1.88930 -0.00000 0.00000 -0.00000 -0.00000 1.88930 A39 1.98177 0.00000 0.00000 0.00000 0.00000 1.98177 A40 2.14274 0.00000 0.00000 -0.00000 -0.00000 2.14274 A41 2.15838 -0.00000 0.00000 0.00000 0.00000 2.15838 A42 1.92822 -0.00000 0.00000 0.00000 0.00000 1.92822 A43 2.10590 -0.00000 0.00000 -0.00000 -0.00000 2.10590 A44 2.24879 0.00000 0.00000 0.00000 0.00000 2.24880 A45 1.98955 0.00000 0.00000 -0.00000 -0.00000 1.98955 A46 2.08860 -0.00000 0.00000 0.00000 0.00000 2.08861 A47 2.20493 0.00000 0.00000 0.00000 0.00000 2.20493 A48 2.11548 0.00000 0.00000 0.00000 0.00000 2.11548 A49 2.09345 -0.00000 0.00000 0.00000 0.00000 2.09345 A50 2.07426 0.00000 0.00000 -0.00000 -0.00000 2.07426 A51 2.10897 0.00000 0.00000 0.00000 0.00000 2.10897 A52 2.09847 0.00000 0.00000 0.00000 0.00000 2.09847 A53 2.07560 -0.00000 0.00000 -0.00000 -0.00000 2.07560 A54 2.09063 -0.00000 0.00000 0.00000 0.00000 2.09063 A55 2.09951 0.00000 0.00000 0.00000 0.00000 2.09951 A56 2.09301 -0.00000 0.00000 -0.00000 -0.00000 2.09301 A57 2.09417 0.00000 0.00000 -0.00000 -0.00000 2.09417 A58 2.09597 0.00000 0.00000 0.00000 0.00000 2.09597 A59 2.09304 -0.00000 0.00000 -0.00000 -0.00000 2.09304 A60 2.09057 -0.00000 0.00000 0.00000 0.00000 2.09057 A61 2.09303 -0.00000 0.00000 0.00000 0.00000 2.09303 A62 2.09958 0.00000 0.00000 -0.00000 -0.00000 2.09958 A63 2.10886 0.00000 0.00000 0.00000 0.00000 2.10886 A64 2.08274 0.00000 0.00000 0.00000 0.00000 2.08274 A65 2.09156 -0.00000 0.00000 -0.00000 -0.00000 2.09156 A66 2.09976 -0.00000 0.00000 -0.00000 -0.00000 2.09976 A67 2.14152 0.00000 0.00000 0.00000 0.00000 2.14152 A68 2.04182 -0.00000 0.00000 0.00000 0.00000 2.04182 A69 2.09510 0.00000 0.00000 0.00000 0.00000 2.09510 A70 2.08655 -0.00000 0.00000 -0.00000 -0.00000 2.08655 A71 2.10154 0.00000 0.00000 -0.00000 -0.00000 2.10154 A72 2.07013 -0.00000 0.00000 -0.00000 -0.00000 2.07013 A73 2.07623 0.00000 0.00000 0.00000 0.00000 2.07623 A74 2.13682 -0.00000 0.00000 -0.00000 -0.00000 2.13682 A75 2.06226 0.00000 0.00000 0.00000 0.00000 2.06226 A76 2.10090 -0.00000 0.00000 0.00000 0.00000 2.10090 A77 2.12003 -0.00000 0.00000 -0.00000 -0.00000 2.12003 A78 2.08259 0.00000 0.00000 0.00000 0.00000 2.08259 A79 2.11945 -0.00000 0.00000 -0.00000 -0.00000 2.11945 A80 2.08114 0.00000 0.00000 0.00000 0.00000 2.08114 A81 2.08334 0.00000 0.00000 0.00000 0.00000 2.08334 A82 2.05206 -0.00000 0.00000 -0.00000 -0.00000 2.05206 A83 2.14778 -0.00000 0.00000 -0.00000 -0.00000 2.14778 A84 3.14103 0.00000 0.00000 -0.00000 -0.00000 3.14103 A85 3.14245 0.00000 0.00000 -0.00000 -0.00000 3.14245 D1 0.00082 -0.00000 0.00000 -0.00000 -0.00000 0.00082 D2 3.11687 -0.00000 0.00000 -0.00001 -0.00001 3.11686 D3 0.00676 0.00000 0.00000 0.00000 0.00000 0.00676 D4 -3.11186 0.00000 0.00000 -0.00000 -0.00000 -3.11186 D5 1.27052 0.00000 0.00000 0.00000 0.00000 1.27053 D6 -0.83348 -0.00000 0.00000 0.00000 0.00000 -0.83348 D7 -2.93207 0.00000 0.00000 0.00000 0.00000 -2.93206 D8 0.00187 -0.00000 0.00000 0.00000 0.00000 0.00187 D9 3.11518 -0.00000 0.00000 -0.00000 -0.00000 3.11518 D10 -0.00285 0.00000 0.00000 -0.00000 -0.00000 -0.00285 D11 -3.13384 -0.00000 0.00000 -0.00000 -0.00000 -3.13384 D12 -3.11304 0.00000 0.00000 0.00000 0.00000 -3.11304 D13 0.03915 0.00000 0.00000 0.00000 0.00000 0.03915 D14 -1.56341 -0.00000 0.00000 -0.00002 -0.00002 -1.56343 D15 2.57341 -0.00000 0.00000 -0.00002 -0.00002 2.57339 D16 0.53432 -0.00000 0.00000 -0.00002 -0.00002 0.53430 D17 1.54370 -0.00000 0.00000 -0.00002 -0.00002 1.54368 D18 -0.60266 -0.00000 0.00000 -0.00003 -0.00003 -0.60269 D19 -2.64175 -0.00000 0.00000 -0.00003 -0.00003 -2.64178 D20 -0.00034 0.00000 0.00000 -0.00000 -0.00000 -0.00034 D21 3.13367 0.00000 0.00000 0.00000 0.00000 3.13367 D22 -0.00129 0.00000 0.00000 0.00000 0.00000 -0.00129 D23 -3.13516 0.00000 0.00000 -0.00000 -0.00000 -3.13516 D24 0.00243 -0.00000 0.00000 0.00000 0.00000 0.00243 D25 3.13295 0.00000 0.00000 0.00000 0.00000 3.13295 D26 -0.00822 0.00000 0.00000 0.00000 0.00000 -0.00822 D27 -3.12400 0.00000 0.00000 0.00001 0.00001 -3.12400 D28 0.01375 0.00000 0.00000 -0.00000 -0.00000 0.01375 D29 3.14111 -0.00000 0.00000 0.00000 0.00000 3.14111 D30 0.92107 -0.00000 0.00000 -0.00001 -0.00001 0.92106 D31 3.03643 -0.00000 0.00000 -0.00001 -0.00001 3.03642 D32 -1.13276 -0.00000 0.00000 -0.00001 -0.00001 -1.13276 D33 3.05077 -0.00000 0.00000 -0.00001 -0.00001 3.05077 D34 -1.11706 -0.00000 0.00000 -0.00000 -0.00000 -1.11706 D35 0.99694 0.00000 0.00000 -0.00000 -0.00000 0.99694 D36 -1.14529 -0.00000 0.00000 -0.00001 -0.00001 -1.14530 D37 0.97006 -0.00000 0.00000 -0.00000 -0.00000 0.97006 D38 3.08407 0.00000 0.00000 -0.00000 -0.00000 3.08406 D39 -1.05488 0.00000 0.00000 -0.00000 -0.00000 -1.05489 D40 1.07487 -0.00000 0.00000 -0.00000 -0.00000 1.07487 D41 3.13880 0.00000 0.00000 -0.00000 -0.00000 3.13880 D42 3.11775 -0.00000 0.00000 -0.00000 -0.00000 3.11775 D43 -1.03568 -0.00000 0.00000 -0.00000 -0.00000 -1.03568 D44 1.02825 0.00000 0.00000 -0.00000 -0.00000 1.02825 D45 1.01057 -0.00000 0.00000 -0.00000 -0.00000 1.01057 D46 3.14033 -0.00000 0.00000 -0.00000 -0.00000 3.14032 D47 -1.07892 -0.00000 0.00000 -0.00000 -0.00000 -1.07893 D48 -0.01249 0.00000 0.00000 0.00000 0.00000 -0.01249 D49 -3.14008 -0.00000 0.00000 0.00000 0.00000 -3.14007 D50 2.06998 -0.00000 0.00000 0.00000 0.00000 2.06998 D51 -1.05761 -0.00000 0.00000 0.00000 0.00000 -1.05761 D52 -2.11083 0.00000 0.00000 0.00000 0.00000 -2.11083 D53 1.04477 0.00000 0.00000 0.00000 0.00000 1.04477 D54 1.00718 0.00000 0.00000 0.00000 0.00000 1.00718 D55 3.10242 -0.00000 0.00000 -0.00000 -0.00000 3.10242 D56 -1.09013 0.00000 0.00000 -0.00000 -0.00000 -1.09013 D57 -1.13264 -0.00000 0.00000 -0.00000 -0.00000 -1.13264 D58 0.96261 -0.00000 0.00000 -0.00000 -0.00000 0.96261 D59 3.05324 -0.00000 0.00000 -0.00000 -0.00000 3.05324 D60 3.08600 0.00000 0.00000 0.00000 0.00000 3.08600 D61 -1.10194 0.00000 0.00000 -0.00000 -0.00000 -1.10194 D62 0.98869 0.00000 0.00000 -0.00000 -0.00000 0.98869 D63 2.36177 0.00000 0.00000 0.00001 0.00001 2.36178 D64 -0.80796 0.00000 0.00000 0.00001 0.00001 -0.80795 D65 -1.77058 0.00000 0.00000 0.00001 0.00001 -1.77057 D66 1.34288 0.00000 0.00000 0.00001 0.00001 1.34288 D67 0.30148 0.00000 0.00000 0.00001 0.00001 0.30149 D68 -2.86825 -0.00000 0.00000 0.00000 0.00000 -2.86825 D69 -0.01286 -0.00000 0.00000 -0.00000 -0.00000 -0.01286 D70 -3.13910 -0.00000 0.00000 -0.00000 -0.00000 -3.13910 D71 3.10336 -0.00000 0.00000 0.00000 0.00000 3.10336 D72 -0.02288 0.00000 0.00000 0.00000 0.00000 -0.02288 D73 2.86911 0.00000 0.00000 0.00004 0.00004 2.86914 D74 -0.27393 0.00000 0.00000 0.00004 0.00004 -0.27390 D75 -0.28863 0.00000 0.00000 0.00004 0.00004 -0.28859 D76 2.85152 0.00000 0.00000 0.00004 0.00004 2.85155 D77 3.12972 -0.00000 0.00000 0.00000 0.00000 3.12972 D78 -0.03088 0.00000 0.00000 0.00000 0.00000 -0.03088 D79 -0.01044 -0.00000 0.00000 0.00000 0.00000 -0.01044 D80 3.11214 0.00000 0.00000 0.00000 0.00000 3.11215 D81 -3.13286 -0.00000 0.00000 -0.00000 -0.00000 -3.13286 D82 0.00039 0.00000 0.00000 -0.00000 -0.00000 0.00039 D83 0.00732 -0.00000 0.00000 -0.00000 -0.00000 0.00732 D84 3.14057 0.00000 0.00000 -0.00000 -0.00000 3.14057 D85 0.00632 0.00000 0.00000 0.00000 0.00000 0.00632 D86 3.13841 0.00000 0.00000 0.00000 0.00000 3.13841 D87 -3.11651 -0.00000 0.00000 -0.00000 -0.00000 -3.11651 D88 0.01558 -0.00000 0.00000 -0.00000 -0.00000 0.01558 D89 3.13927 -0.00000 0.00000 -0.00000 -0.00000 3.13927 D90 0.00104 -0.00000 0.00000 -0.00000 -0.00000 0.00104 D91 0.00714 -0.00000 0.00000 -0.00000 -0.00000 0.00714 D92 -3.13109 -0.00000 0.00000 -0.00000 -0.00000 -3.13109 D93 3.14085 -0.00000 0.00000 -0.00000 -0.00000 3.14085 D94 0.00279 -0.00000 0.00000 -0.00000 -0.00000 0.00278 D95 -0.00411 -0.00000 0.00000 0.00000 0.00000 -0.00411 D96 3.14101 -0.00000 0.00000 -0.00000 -0.00000 3.14101 D97 -0.00013 0.00000 0.00000 0.00000 0.00000 -0.00013 D98 -3.13335 -0.00000 0.00000 0.00000 0.00000 -3.13335 D99 3.13792 0.00000 0.00000 0.00000 0.00000 3.13792 D100 0.00470 -0.00000 0.00000 0.00000 0.00000 0.00470 D101 -3.12829 -0.00000 0.00000 -0.00000 -0.00000 -3.12829 D102 0.01275 -0.00000 0.00000 0.00000 0.00000 0.01275 D103 0.00008 -0.00000 0.00000 0.00000 0.00000 0.00008 D104 3.14111 0.00000 0.00000 0.00000 0.00000 3.14111 D105 -0.01083 0.00000 0.00000 -0.00000 -0.00000 -0.01083 D106 3.12856 0.00000 0.00000 -0.00000 -0.00000 3.12856 D107 -3.13885 -0.00000 0.00000 -0.00000 -0.00000 -3.13886 D108 0.00054 -0.00000 0.00000 -0.00000 -0.00000 0.00054 D109 3.14109 0.00000 0.00000 0.00000 0.00000 3.14109 D110 -0.00063 0.00000 0.00000 -0.00000 -0.00000 -0.00063 D111 0.00006 -0.00000 0.00000 0.00000 0.00000 0.00006 D112 3.14153 -0.00000 0.00000 -0.00000 -0.00000 3.14153 D113 -3.14116 -0.00000 0.00000 -0.00000 -0.00000 -3.14116 D114 0.00016 -0.00000 0.00000 -0.00000 -0.00000 0.00016 D115 0.00055 -0.00000 0.00000 0.00000 0.00000 0.00055 D116 -3.14131 -0.00000 0.00000 -0.00000 -0.00000 -3.14131 D117 0.00006 -0.00000 0.00000 -0.00000 -0.00000 0.00006 D118 -3.14080 0.00000 0.00000 0.00000 0.00000 -3.14080 D119 -3.14126 -0.00000 0.00000 -0.00000 -0.00000 -3.14126 D120 0.00106 -0.00000 0.00000 0.00000 0.00000 0.00106 D121 3.13882 0.00000 0.00000 0.00000 0.00000 3.13882 D122 -0.00061 0.00000 0.00000 0.00000 0.00000 -0.00061 D123 -0.00349 0.00000 0.00000 0.00000 0.00000 -0.00349 D124 3.14026 0.00000 0.00000 0.00000 0.00000 3.14026 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000171 0.000006 NO RMS Displacement 0.000029 0.000004 NO Predicted change in Energy=-1.656101D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965006 7.977805 6.696180 2 9 0 -2.000555 10.814040 2.790447 3 9 0 2.384583 9.355864 -0.047436 4 8 0 1.084285 8.430113 4.473325 5 7 0 1.112238 11.209732 5.093613 6 7 0 2.117104 10.937283 5.953599 7 7 0 2.694617 12.634656 4.573015 8 7 0 -0.488044 7.380435 6.491701 9 7 0 3.764726 4.202469 11.976112 10 6 0 3.038857 11.816496 5.601009 11 6 0 1.474436 12.219233 4.280166 12 6 0 -0.110567 10.438706 5.111381 13 6 0 -0.054000 9.196430 4.179093 14 6 0 -1.351654 8.342122 4.377334 15 6 0 -1.365910 7.116383 3.454372 16 6 0 -1.473551 7.894176 5.808174 17 6 0 -2.183211 7.277918 8.052647 18 6 0 -0.863215 7.031637 7.771604 19 6 0 2.980870 4.684906 11.265097 20 6 0 0.124511 6.436285 8.682370 21 6 0 -0.109853 6.366540 10.063971 22 6 0 0.820450 5.791080 10.913777 23 6 0 2.016714 5.277022 10.391876 24 6 0 2.266440 5.348616 9.014414 25 6 0 1.326457 5.923461 8.173226 26 6 0 0.067771 9.647530 2.727444 27 6 0 1.184451 9.289979 1.969982 28 6 0 1.297006 9.716441 0.655296 29 6 0 0.330560 10.498853 0.042110 30 6 0 -0.788114 10.862853 0.785095 31 6 0 -0.898401 10.436321 2.098820 32 1 0 3.991813 11.872387 6.110090 33 1 0 0.826407 12.616653 3.511513 34 1 0 0.907645 7.989450 5.327673 35 1 0 -2.211413 8.975235 4.141371 36 1 0 -2.733406 7.070018 8.959112 37 1 0 -1.019855 6.780913 10.485375 38 1 0 0.631549 5.744474 11.980846 39 1 0 3.191787 4.951568 8.610892 40 1 0 1.515282 5.972400 7.106727 41 1 0 1.959301 8.679496 2.416374 42 1 0 0.452546 10.813411 -0.988220 43 1 0 -1.576571 11.472910 0.358250 44 1 0 -0.940307 11.089433 4.830616 45 1 0 -0.256497 10.114583 6.143205 46 1 0 -0.483929 6.497379 3.634080 47 1 0 -2.259256 6.513447 3.636414 48 1 0 -1.368450 7.423872 2.405823 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.922311 0.000000 3 F 8.717425 5.423033 0.000000 4 O 4.641382 4.246342 4.794274 0.000000 5 N 5.444033 3.892381 5.611245 2.848126 0.000000 6 N 5.927713 5.193827 6.211671 3.089309 1.350393 7 N 7.630558 5.341987 5.674078 4.503475 2.192111 8 N 2.556170 5.270353 7.410440 2.765481 4.379391 9 N 9.349874 12.701487 13.154010 9.019399 10.173800 10 C 7.209807 5.856608 6.195782 4.069350 2.082660 11 C 6.598143 4.033534 5.268338 3.814048 1.346097 12 C 4.088452 3.016565 5.831957 2.422651 1.445700 13 C 4.036673 2.886880 4.882178 1.403391 2.499968 14 C 2.848276 3.008266 5.879263 2.439416 3.847987 15 C 3.715975 3.810018 5.598583 2.961015 5.058047 16 C 1.737810 4.232023 7.163093 2.934549 4.264952 17 C 1.714949 6.342576 9.528586 4.981529 5.922418 18 C 2.543481 6.357046 8.779955 4.077638 5.341397 19 C 8.189727 11.584498 12.253441 7.984472 9.173460 20 C 3.983259 7.641688 9.478469 4.755269 6.053146 21 C 4.700010 8.732650 10.835074 6.077798 7.046593 22 C 6.074502 9.958749 11.631955 6.965166 7.957464 23 C 6.765348 10.226374 11.213898 6.770573 8.005417 24 C 6.297212 9.317504 9.909042 5.613787 7.145456 25 C 4.981832 7.997567 8.971082 4.475625 6.121647 26 C 5.266553 2.375434 3.626658 2.358708 3.021612 27 C 6.424697 3.624940 2.348326 2.648797 3.667115 28 C 7.594727 4.078909 1.344125 4.034506 4.686440 29 C 7.841752 3.617567 2.352329 4.948075 5.160818 30 C 6.928440 2.343892 3.609727 4.798660 4.721757 31 C 5.608107 1.354903 4.068389 3.687029 3.689121 32 H 7.994286 6.931710 6.843333 4.793952 3.124786 33 H 6.784971 3.429441 5.072157 4.303336 2.136391 34 H 4.107356 4.782619 5.739358 0.977393 3.235252 35 H 2.844260 2.291432 6.230102 3.356930 4.116601 36 H 2.449199 7.253082 10.608337 6.045404 6.846041 37 H 4.424270 8.742986 11.364888 6.579667 7.295982 38 H 6.771312 10.820901 12.680490 7.986270 8.805344 39 H 7.122523 9.757386 9.747618 5.801836 7.473981 40 H 4.925767 7.377863 7.961505 3.627798 5.625363 41 H 6.561852 4.514052 2.590116 2.249198 3.779843 42 H 8.875265 4.505112 2.596591 5.992301 6.130331 43 H 7.369726 2.555279 4.509679 5.768241 5.451845 44 H 4.154752 2.315655 6.152687 3.361341 2.072820 45 H 3.493941 3.843432 6.773109 2.724635 2.043143 46 H 4.209971 4.652465 5.472921 2.626611 5.185003 47 H 3.464764 4.390636 6.573837 3.943766 5.962004 48 H 4.611181 3.469975 4.882246 3.361992 5.264101 6 7 8 9 10 6 N 0.000000 7 N 2.262875 0.000000 8 N 4.441567 6.435644 0.000000 9 N 9.183847 11.271768 7.633104 0.000000 10 C 1.321727 1.358182 5.736810 9.957019 0.000000 11 C 2.203814 1.321808 5.670642 11.346432 2.086681 12 C 2.433194 3.602928 3.376506 10.051522 3.472307 13 C 3.300475 4.419442 2.972270 10.015778 4.295620 14 C 4.609963 5.902240 2.478147 10.052636 5.731076 15 C 5.742544 6.941943 3.172656 10.365055 6.789778 16 C 4.708977 6.432060 1.304747 8.894476 5.982419 17 C 6.024091 8.037144 2.306654 7.760794 7.340246 18 C 5.238465 7.367696 1.378609 6.862938 6.544655 19 C 8.249263 10.395404 6.487261 1.163064 9.107405 20 C 5.628108 7.868420 2.462858 5.393500 6.850902 21 C 6.538057 8.792322 3.732576 4.832375 7.715855 22 C 7.264165 9.515897 4.877803 3.510128 8.333815 23 C 7.193534 9.404970 5.090139 2.592299 8.170795 24 C 6.373703 8.543754 4.252006 3.511434 7.354008 25 C 5.539881 7.737798 2.871012 4.834140 6.654057 26 C 4.033771 4.385130 4.429253 11.351389 4.667884 27 C 4.410516 4.499249 5.185512 11.517951 4.796505 28 C 5.498639 5.081124 6.535056 12.831773 5.648394 29 C 6.191095 5.538909 7.210539 13.923302 6.322374 30 C 5.929525 5.442153 6.691983 13.795939 6.224803 31 C 4.919711 4.885089 5.366957 12.576428 5.447221 32 H 2.100819 2.150900 6.355500 9.658646 1.081856 33 H 3.232641 2.148794 6.166626 12.291527 3.146614 34 H 3.247198 5.033956 1.916718 8.167367 4.388970 35 H 5.086243 6.135700 3.322264 10.948822 6.145620 36 H 6.893206 8.925607 3.350541 7.716920 8.192980 37 H 6.903110 9.111509 4.073288 5.635857 8.104768 38 H 8.093198 10.325057 5.836143 3.492077 9.130548 39 H 6.636636 8.693760 4.891985 3.494869 7.497333 40 H 5.132442 7.224692 2.524705 5.648324 6.224300 41 H 4.199341 4.564546 4.928016 10.709431 4.598707 42 H 7.139675 6.266670 8.283674 14.924778 7.149345 43 H 6.725925 6.112032 7.453353 14.709299 6.993336 44 H 3.260676 3.958124 4.089060 10.982974 4.117751 45 H 2.519280 4.186327 2.765976 9.227466 3.748312 46 H 5.644315 6.975021 2.990954 9.638837 6.676214 47 H 6.640196 7.930149 3.470090 10.544171 7.749320 48 H 6.089323 6.953955 4.179881 11.327725 6.994906 11 12 13 14 15 11 C 0.000000 12 C 2.524566 0.000000 13 C 3.388757 1.554224 0.000000 14 C 4.798773 2.544560 1.566220 0.000000 15 C 5.898185 3.919107 2.563772 1.534438 0.000000 16 C 5.452666 2.969492 2.522875 1.504267 2.481317 17 C 7.212947 4.789310 4.818573 3.915603 4.673137 18 C 6.675770 4.387640 4.271684 3.671104 4.347226 19 C 10.383868 8.973931 8.931727 8.921170 9.263585 20 C 7.392171 5.369041 5.284862 4.934025 5.478672 21 C 8.379523 6.411762 6.530175 6.146774 6.769546 22 C 9.260327 7.492331 7.597173 7.345130 7.885387 23 C 9.265061 7.684526 7.632056 7.544232 7.934378 24 C 8.381274 6.840530 6.600791 6.599560 6.872630 25 C 7.403686 5.641576 5.345193 5.237460 5.562327 26 C 3.317123 2.518118 1.524993 2.537911 2.998429 27 C 3.741867 3.586786 2.534301 3.622927 3.665007 28 C 4.408530 4.728597 3.809564 4.770505 4.656850 29 C 4.714793 5.088783 4.354173 5.125963 5.095355 30 C 4.378860 4.399514 3.851638 4.424460 4.636263 31 C 3.683395 3.113874 2.564737 3.127736 3.616362 32 H 3.131471 4.458967 5.220929 6.634595 7.640525 33 H 1.081069 2.860236 3.594260 4.874957 5.921359 34 H 4.394268 2.661277 1.923745 2.476277 3.072549 35 H 4.912055 2.737923 2.169051 1.093480 2.154570 36 H 8.130983 5.747380 5.877875 4.951785 5.672244 37 H 8.619828 6.563998 6.821787 6.313131 7.047502 38 H 10.096209 8.353209 8.558815 8.276125 8.864126 39 H 8.632696 7.298000 6.942249 7.075431 7.214480 40 H 6.856678 5.154870 4.629045 4.613511 4.790581 41 H 4.029709 3.826518 2.725395 3.862849 3.818087 42 H 5.547656 6.136989 5.438046 6.176697 6.058995 43 H 5.024646 5.080452 4.701003 5.099555 5.348802 44 H 2.722211 1.091211 2.189403 2.814674 4.226147 45 H 3.301000 1.091335 2.177555 2.731169 4.177299 46 H 6.082124 4.225622 2.786890 2.169896 1.092406 47 H 6.849151 4.711693 3.515117 2.171809 1.093040 48 H 5.881382 4.241643 2.830941 2.174930 1.092708 16 17 18 19 20 16 C 0.000000 17 C 2.433321 0.000000 18 C 2.229695 1.371871 0.000000 19 C 7.740756 6.611451 5.699880 0.000000 20 C 3.597256 2.535839 1.469538 4.230437 0.000000 21 C 4.722833 3.029002 2.502970 3.717952 1.403073 22 C 5.979351 4.406669 3.774515 2.452440 2.424829 23 C 6.327856 5.207201 4.270654 1.429236 2.801202 24 C 5.545033 4.944350 3.764556 2.452855 2.425106 25 C 4.161398 3.763889 2.486768 3.718975 1.402459 26 C 3.865336 6.248181 5.757879 10.295888 6.765830 27 C 4.872880 7.237980 6.553766 10.527724 7.370427 28 C 6.127707 8.531068 7.906742 11.862531 8.750319 29 C 6.579259 8.992340 8.555218 12.914394 9.549921 30 C 5.874878 8.222857 7.968385 12.735883 9.099140 31 C 4.533498 6.861071 6.616160 11.495571 7.771085 32 H 6.766648 7.938111 7.054416 8.902584 7.150095 33 H 5.732909 7.627699 7.224652 11.299221 8.088718 34 H 2.431060 4.181525 3.166409 7.104314 3.778837 35 H 2.119283 4.263773 4.332874 9.803785 5.702936 36 H 3.492116 1.080562 2.215686 6.607517 2.940390 37 H 4.829223 2.742002 2.729826 4.583341 2.163138 38 H 6.866916 5.070017 4.648529 2.674751 3.408171 39 H 6.187047 5.883379 4.634019 2.675892 3.408471 40 H 3.783198 4.034600 2.687246 4.593216 2.152228 41 H 4.889326 7.133891 6.273796 9.762185 6.903706 42 H 7.643478 10.059036 9.631591 13.931791 10.620129 43 H 6.520707 8.784630 8.671309 13.631089 9.876854 44 H 3.383731 5.143340 5.012091 9.889194 6.133647 45 H 2.554148 3.924903 3.538974 8.136075 4.485800 46 H 2.767143 4.797972 4.189080 8.574515 5.085190 47 H 2.690778 4.482556 4.395139 9.433944 5.581216 48 H 3.436310 5.707167 5.403768 10.242327 6.526814 21 22 23 24 25 21 C 0.000000 22 C 1.385203 0.000000 23 C 2.411816 1.402741 0.000000 24 C 2.790074 2.427806 1.401745 0.000000 25 C 2.415414 2.790016 2.411793 1.386223 0.000000 26 C 8.038724 9.080461 9.035664 7.927219 6.716362 27 C 8.702550 9.610736 9.366150 8.144265 7.059309 28 C 10.085845 10.994180 10.725083 9.481169 8.420620 29 C 10.849317 11.857329 11.714447 10.524961 9.383020 30 C 10.333171 11.441178 11.461187 10.366234 9.135288 31 C 8.979340 10.111190 10.192695 9.150213 7.887604 32 H 7.922828 8.373485 8.107623 7.346537 6.837425 33 H 9.103582 10.068863 10.130469 9.229300 8.171930 34 H 5.108978 6.003748 5.850936 4.734173 3.541311 35 H 6.804340 8.074436 8.403728 7.546528 6.171362 36 H 2.932342 4.252798 5.275536 5.288171 4.291235 37 H 1.085076 2.133078 3.389864 3.874911 3.403885 38 H 2.147335 1.084662 2.159171 3.410175 3.874649 39 H 3.874843 3.410468 2.158384 1.084778 2.148391 40 H 3.397309 3.874183 3.395171 2.143039 1.084191 41 H 8.253297 9.046866 8.671144 7.397515 6.413857 42 H 11.926521 12.923494 12.751659 11.541529 10.421489 43 H 11.064687 12.224895 12.327788 11.278514 10.014879 44 H 7.098125 8.256976 8.570630 7.793868 6.557326 45 H 5.426024 6.527698 6.827934 6.109296 4.918560 46 H 6.442092 7.429283 7.308234 6.150787 4.920439 47 H 6.779012 7.935138 8.090051 7.124721 5.812752 48 H 7.832576 8.935467 8.935622 7.822569 6.540389 26 27 28 29 30 26 C 0.000000 27 C 1.395910 0.000000 28 C 2.410304 1.386701 0.000000 29 C 2.829280 2.430473 1.386428 0.000000 30 C 2.445868 2.787276 2.383030 1.391386 0.000000 31 C 1.396727 2.380961 2.724299 2.396730 1.385629 32 H 5.638297 5.629441 6.454833 7.218846 7.226509 33 H 3.163224 3.683921 4.097642 4.094838 3.621581 34 H 3.196218 3.611383 4.996520 5.879396 5.636227 35 H 2.765113 4.043005 5.001111 5.058357 4.105298 36 H 7.302317 8.314190 9.602142 10.032831 9.218693 37 H 8.341817 9.146927 10.517396 11.167295 10.526698 38 H 10.058685 10.634552 12.020293 12.854109 12.391856 39 H 8.150245 8.182474 9.464974 10.601085 10.584234 40 H 5.897456 6.123881 7.462336 8.473556 8.317764 41 H 2.147496 1.082750 2.148322 3.405875 3.869937 42 H 3.913246 3.406977 2.148860 1.084163 2.164793 43 H 3.413056 3.871190 3.380956 2.164689 1.084449 44 H 2.742013 3.991974 4.931935 4.989356 4.054719 45 H 3.462761 4.491335 5.717433 6.141308 5.436163 46 H 3.324126 3.653947 4.733630 5.438514 5.221744 47 H 4.007962 4.727076 5.638549 5.958996 5.404777 48 H 2.666613 3.192118 3.927451 4.234298 3.845795 31 32 33 34 35 31 C 0.000000 32 H 6.485890 0.000000 33 H 3.118415 4.162490 0.000000 34 H 4.435591 5.020107 4.971523 0.000000 35 H 2.833864 7.123859 4.783827 3.479599 0.000000 36 H 7.858933 8.741181 8.550658 5.223978 5.207010 37 H 9.149374 8.377532 9.278970 5.637171 6.817715 38 H 11.045750 9.127348 10.908456 7.027151 8.943020 39 H 9.445593 7.402148 9.505378 5.022505 8.084620 40 H 7.129627 6.475827 7.585922 2.757308 5.630152 41 H 3.369531 5.288591 4.240753 3.171404 4.523045 42 H 3.390734 8.002115 4.862001 6.933425 6.065334 43 H 2.136356 8.015618 4.126199 6.557514 4.577490 44 H 2.809096 5.155180 2.682110 3.643060 2.561368 45 H 4.107628 4.597729 3.789306 2.556659 3.021118 46 H 4.247832 7.419812 6.259195 2.651606 3.062893 47 H 4.427760 8.597277 6.840032 3.881778 2.513497 48 H 3.064318 7.889442 5.744991 3.746691 2.475770 36 37 38 39 40 36 H 0.000000 37 H 2.312859 0.000000 38 H 4.712840 2.457188 0.000000 39 H 6.302142 4.959649 4.305822 0.000000 40 H 4.763134 4.300683 4.958828 2.472909 0.000000 41 H 8.210927 8.808448 10.092393 7.334066 5.433684 42 H 11.095616 12.250403 13.925618 11.576165 9.491731 43 H 9.731318 11.175125 13.144410 11.548647 9.238891 44 H 6.034515 7.109569 9.064497 8.308915 6.115115 45 H 4.830505 5.527251 7.346055 6.681082 4.607087 46 H 5.808960 6.878069 8.454564 6.377231 4.041253 47 H 5.372681 6.965336 8.864401 7.543127 5.155865 48 H 6.703276 8.112587 9.924789 8.087702 5.702734 41 42 43 44 45 41 H 0.000000 42 H 4.291289 0.000000 43 H 4.953930 2.522942 0.000000 44 H 4.477063 5.989582 4.533646 0.000000 45 H 4.567111 7.200579 6.087147 1.772236 0.000000 46 H 3.494827 6.393026 6.056471 4.767278 4.408128 47 H 4.896579 6.872467 5.984036 4.909724 4.823196 48 H 3.556772 5.130743 4.542089 4.415797 4.737551 46 47 48 46 H 0.000000 47 H 1.775401 0.000000 48 H 1.774650 1.771091 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2295882 0.0722157 0.0655256 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2350782173 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-53453.chk" B after Tr= -0.000026 -0.000006 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= 40649283. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 730. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 3145 1656. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 730. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2797 367. Error on total polarization charges = 0.00935 SCF Done: E(RAPF) = -1794.20712089 A.U. after 4 cycles NFock= 4 Conv=0.37D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000077 0.000000238 0.000000069 2 9 0.000000278 0.000000788 0.000000478 3 9 -0.000000028 0.000000718 0.000000069 4 8 0.000000029 0.000000044 -0.000000288 5 7 0.000000231 0.000000071 0.000000344 6 7 0.000000567 -0.000000399 0.000000553 7 7 0.000000355 -0.000000189 0.000000646 8 7 -0.000000253 0.000000038 -0.000000261 9 7 -0.000000497 -0.000001625 -0.000000916 10 6 0.000000472 -0.000000487 0.000000470 11 6 0.000000587 0.000000098 0.000000705 12 6 0.000000330 -0.000000049 0.000000282 13 6 0.000000141 0.000000492 0.000000133 14 6 0.000000001 0.000000301 0.000000030 15 6 -0.000000262 0.000000598 -0.000000166 16 6 0.000000012 0.000000113 -0.000000137 17 6 -0.000000112 -0.000000024 -0.000000274 18 6 -0.000000166 -0.000000394 0.000000031 19 6 -0.000000371 -0.000001423 -0.000000738 20 6 -0.000000188 -0.000000516 -0.000000355 21 6 -0.000000184 -0.000000753 -0.000000514 22 6 -0.000000084 -0.000001084 -0.000000587 23 6 -0.000000416 -0.000001088 -0.000000584 24 6 -0.000000472 -0.000000881 -0.000000619 25 6 -0.000000268 -0.000000651 -0.000000409 26 6 0.000000142 0.000000513 0.000000186 27 6 0.000000087 0.000000482 0.000000061 28 6 -0.000000039 0.000000706 0.000000263 29 6 0.000000225 0.000000987 0.000000307 30 6 0.000000225 0.000000989 0.000000434 31 6 0.000000038 0.000000821 0.000000368 32 1 0.000000485 -0.000000622 0.000000499 33 1 0.000000544 0.000000280 0.000000750 34 1 -0.000000164 -0.000000128 0.000000171 35 1 0.000000036 0.000000674 0.000000125 36 1 -0.000000073 -0.000000218 -0.000000148 37 1 -0.000000121 -0.000000674 -0.000000259 38 1 -0.000000209 -0.000001198 -0.000000499 39 1 -0.000000433 -0.000000991 -0.000000693 40 1 -0.000000330 -0.000000491 -0.000000507 41 1 -0.000000091 0.000000349 -0.000000017 42 1 0.000000159 0.000001129 0.000000418 43 1 0.000000262 0.000001188 0.000000582 44 1 0.000000326 0.000000308 0.000000420 45 1 0.000000209 0.000000007 0.000000377 46 1 -0.000000332 0.000000470 -0.000000345 47 1 -0.000000342 0.000000680 -0.000000298 48 1 -0.000000232 0.000000803 -0.000000156 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001625 RMS 0.000000501 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000293 RMS 0.000000054 Search for a local minimum. Step number 51 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 51 DE= -2.64D-11 DEPred=-1.66D-11 R= 1.59D+00 Trust test= 1.59D+00 RLast= 9.65D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 ITU= -1 -1 0 0 0 -1 0 0 -1 0 0 0 0 0 0 0 0 0 1 0 ITU= 0 1 1 -1 1 -1 1 -1 -1 1 0 Eigenvalues --- 0.00213 0.00265 0.00298 0.00396 0.00480 Eigenvalues --- 0.00809 0.00944 0.01277 0.01423 0.01632 Eigenvalues --- 0.01794 0.01916 0.02048 0.02067 0.02075 Eigenvalues --- 0.02129 0.02141 0.02157 0.02175 0.02185 Eigenvalues --- 0.02192 0.02202 0.02212 0.02228 0.02232 Eigenvalues --- 0.02243 0.02255 0.02271 0.02302 0.02410 Eigenvalues --- 0.02455 0.02492 0.03108 0.04573 0.04670 Eigenvalues --- 0.04877 0.05096 0.05472 0.05553 0.05581 Eigenvalues --- 0.05789 0.06026 0.06108 0.06693 0.07156 Eigenvalues --- 0.07381 0.08470 0.08609 0.09830 0.12552 Eigenvalues --- 0.15003 0.15463 0.15829 0.15909 0.15942 Eigenvalues --- 0.15996 0.16000 0.16002 0.16008 0.16016 Eigenvalues --- 0.16021 0.16123 0.16136 0.16859 0.18531 Eigenvalues --- 0.19050 0.19233 0.20627 0.21988 0.22041 Eigenvalues --- 0.22313 0.22844 0.22949 0.23342 0.23757 Eigenvalues --- 0.23994 0.24622 0.24677 0.24788 0.24962 Eigenvalues --- 0.25056 0.25144 0.25813 0.26123 0.26682 Eigenvalues --- 0.27206 0.28192 0.29361 0.29464 0.30951 Eigenvalues --- 0.32113 0.33562 0.34450 0.34487 0.34531 Eigenvalues --- 0.34628 0.34686 0.34807 0.34873 0.35345 Eigenvalues --- 0.35415 0.35446 0.35461 0.35495 0.35536 Eigenvalues --- 0.35689 0.35943 0.35972 0.36410 0.36907 Eigenvalues --- 0.39427 0.40628 0.41033 0.41950 0.42316 Eigenvalues --- 0.42877 0.43928 0.45358 0.45635 0.46573 Eigenvalues --- 0.46742 0.46813 0.46974 0.47483 0.47528 Eigenvalues --- 0.47975 0.48610 0.49227 0.51051 0.51534 Eigenvalues --- 0.52317 0.53662 0.54134 0.56086 0.59180 Eigenvalues --- 0.63492 0.67608 1.26259 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 51 50 49 48 47 46 45 44 43 42 RFO step: Lambda=-4.81540461D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.13138701D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003038 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28399 0.00000 0.00000 0.00000 0.00000 3.28399 R2 3.24078 -0.00000 0.00000 0.00000 0.00000 3.24078 R3 2.56039 -0.00000 0.00000 0.00000 0.00000 2.56040 R4 2.54003 0.00000 0.00000 0.00000 0.00000 2.54003 R5 2.65202 0.00000 0.00000 0.00000 0.00000 2.65202 R6 1.84701 0.00000 0.00000 0.00000 0.00000 1.84701 R7 2.55187 0.00000 0.00000 0.00000 0.00000 2.55187 R8 2.54375 -0.00000 0.00000 -0.00000 -0.00000 2.54375 R9 2.73198 -0.00000 0.00000 -0.00000 -0.00000 2.73198 R10 2.49770 -0.00000 0.00000 -0.00000 -0.00000 2.49770 R11 2.56659 0.00000 0.00000 0.00000 0.00000 2.56659 R12 2.49786 -0.00000 0.00000 -0.00000 -0.00000 2.49785 R13 2.46561 -0.00000 0.00000 -0.00000 -0.00000 2.46561 R14 2.60519 0.00000 0.00000 -0.00000 -0.00000 2.60519 R15 2.19787 -0.00000 0.00000 -0.00000 -0.00000 2.19787 R16 2.04441 -0.00000 0.00000 -0.00000 -0.00000 2.04441 R17 2.04293 -0.00000 0.00000 0.00000 0.00000 2.04293 R18 2.93706 -0.00000 0.00000 -0.00000 -0.00000 2.93706 R19 2.06209 0.00000 0.00000 0.00000 0.00000 2.06209 R20 2.06233 0.00000 0.00000 0.00000 0.00000 2.06233 R21 2.95973 0.00000 0.00000 0.00000 0.00000 2.95973 R22 2.88182 0.00000 0.00000 -0.00000 -0.00000 2.88182 R23 2.89967 -0.00000 0.00000 -0.00000 -0.00000 2.89967 R24 2.84265 0.00000 0.00000 -0.00000 -0.00000 2.84265 R25 2.06638 0.00000 0.00000 0.00000 0.00000 2.06638 R26 2.06435 -0.00000 0.00000 -0.00000 -0.00000 2.06435 R27 2.06555 0.00000 0.00000 0.00000 0.00000 2.06555 R28 2.06492 0.00000 0.00000 0.00000 0.00000 2.06492 R29 2.59246 -0.00000 0.00000 -0.00000 -0.00000 2.59246 R30 2.04197 0.00000 0.00000 0.00000 0.00000 2.04197 R31 2.77702 -0.00000 0.00000 -0.00000 -0.00000 2.77702 R32 2.70086 -0.00000 0.00000 0.00000 0.00000 2.70086 R33 2.65142 -0.00000 0.00000 -0.00000 -0.00000 2.65142 R34 2.65026 -0.00000 0.00000 -0.00000 -0.00000 2.65026 R35 2.61765 0.00000 0.00000 0.00000 0.00000 2.61765 R36 2.05050 0.00000 0.00000 0.00000 0.00000 2.05050 R37 2.65080 -0.00000 0.00000 -0.00000 -0.00000 2.65080 R38 2.04971 0.00000 0.00000 0.00000 0.00000 2.04971 R39 2.64891 -0.00000 0.00000 0.00000 0.00000 2.64891 R40 2.61958 -0.00000 0.00000 -0.00000 -0.00000 2.61958 R41 2.04993 -0.00000 0.00000 -0.00000 -0.00000 2.04993 R42 2.04882 0.00000 0.00000 0.00000 0.00000 2.04882 R43 2.63789 0.00000 0.00000 0.00000 0.00000 2.63789 R44 2.63943 0.00000 0.00000 0.00000 0.00000 2.63943 R45 2.62049 -0.00000 0.00000 -0.00000 -0.00000 2.62049 R46 2.04610 -0.00000 0.00000 -0.00000 -0.00000 2.04610 R47 2.61997 -0.00000 0.00000 0.00000 0.00000 2.61997 R48 2.62934 0.00000 0.00000 -0.00000 -0.00000 2.62934 R49 2.04877 -0.00000 0.00000 -0.00000 -0.00000 2.04877 R50 2.61846 0.00000 0.00000 0.00000 0.00000 2.61846 R51 2.04931 0.00000 0.00000 0.00000 0.00000 2.04931 A1 1.56409 0.00000 0.00000 -0.00000 -0.00000 1.56409 A2 1.85758 -0.00000 0.00000 -0.00000 -0.00000 1.85758 A3 1.91338 0.00000 0.00000 -0.00000 -0.00000 1.91338 A4 2.11061 0.00000 0.00000 0.00000 0.00000 2.11061 A5 2.25878 -0.00000 0.00000 -0.00000 -0.00000 2.25878 A6 1.78734 -0.00000 0.00000 -0.00000 -0.00000 1.78733 A7 1.78476 0.00000 0.00000 -0.00000 -0.00000 1.78476 A8 1.96107 0.00000 0.00000 0.00000 0.00000 1.96107 A9 2.01072 0.00000 0.00000 0.00000 0.00000 2.01072 A10 2.12132 0.00000 0.00000 0.00000 0.00000 2.12132 A11 2.15113 -0.00000 0.00000 -0.00000 -0.00000 2.15113 A12 1.92858 0.00000 0.00000 0.00000 0.00000 1.92858 A13 2.14607 -0.00000 0.00000 -0.00000 -0.00000 2.14607 A14 2.20848 -0.00000 0.00000 -0.00000 -0.00000 2.20848 A15 1.96939 0.00000 0.00000 0.00000 0.00000 1.96939 A16 1.89858 -0.00000 0.00000 -0.00000 -0.00000 1.89858 A17 1.85784 -0.00000 0.00000 0.00000 0.00000 1.85784 A18 1.92835 -0.00000 0.00000 -0.00000 -0.00000 1.92835 A19 1.91199 -0.00000 0.00000 0.00000 0.00000 1.91199 A20 1.89515 0.00000 0.00000 -0.00000 -0.00000 1.89515 A21 1.91794 0.00000 0.00000 0.00000 0.00000 1.91794 A22 1.92584 0.00000 0.00000 -0.00000 -0.00000 1.92584 A23 1.87165 0.00000 0.00000 0.00000 0.00000 1.87165 A24 1.90700 -0.00000 0.00000 -0.00000 -0.00000 1.90699 A25 1.91502 0.00000 0.00000 -0.00000 -0.00000 1.91502 A26 1.92623 0.00000 0.00000 0.00000 0.00000 1.92623 A27 1.94689 0.00000 0.00000 -0.00000 -0.00000 1.94689 A28 1.92833 -0.00000 0.00000 -0.00000 -0.00000 1.92833 A29 1.88421 -0.00000 0.00000 -0.00000 -0.00000 1.88421 A30 1.91082 0.00000 0.00000 0.00000 0.00000 1.91082 A31 1.90224 0.00000 0.00000 0.00000 0.00000 1.90224 A32 1.89015 -0.00000 0.00000 0.00000 0.00000 1.89015 A33 1.92431 -0.00000 0.00000 0.00000 0.00000 1.92431 A34 1.92629 0.00000 0.00000 0.00000 0.00000 1.92629 A35 1.93096 -0.00000 0.00000 -0.00000 -0.00000 1.93095 A36 1.89643 0.00000 0.00000 0.00000 0.00000 1.89643 A37 1.89567 0.00000 0.00000 -0.00000 -0.00000 1.89567 A38 1.88930 0.00000 0.00000 0.00000 0.00000 1.88930 A39 1.98177 -0.00000 0.00000 -0.00000 -0.00000 1.98177 A40 2.14274 0.00000 0.00000 0.00000 0.00000 2.14274 A41 2.15838 0.00000 0.00000 -0.00000 -0.00000 2.15838 A42 1.92822 0.00000 0.00000 -0.00000 -0.00000 1.92822 A43 2.10590 0.00000 0.00000 0.00000 0.00000 2.10590 A44 2.24880 -0.00000 0.00000 -0.00000 -0.00000 2.24879 A45 1.98955 -0.00000 0.00000 0.00000 0.00000 1.98955 A46 2.08861 0.00000 0.00000 0.00000 0.00000 2.08861 A47 2.20493 0.00000 0.00000 -0.00000 -0.00000 2.20493 A48 2.11548 -0.00000 0.00000 -0.00000 -0.00000 2.11548 A49 2.09345 0.00000 0.00000 -0.00000 -0.00000 2.09345 A50 2.07426 0.00000 0.00000 0.00000 0.00000 2.07426 A51 2.10897 -0.00000 0.00000 -0.00000 -0.00000 2.10897 A52 2.09847 0.00000 0.00000 -0.00000 -0.00000 2.09847 A53 2.07560 0.00000 0.00000 0.00000 0.00000 2.07560 A54 2.09063 0.00000 0.00000 -0.00000 -0.00000 2.09063 A55 2.09951 0.00000 0.00000 0.00000 0.00000 2.09951 A56 2.09301 -0.00000 0.00000 -0.00000 -0.00000 2.09301 A57 2.09417 0.00000 0.00000 0.00000 0.00000 2.09417 A58 2.09597 -0.00000 0.00000 -0.00000 -0.00000 2.09597 A59 2.09304 -0.00000 0.00000 0.00000 0.00000 2.09304 A60 2.09057 0.00000 0.00000 -0.00000 -0.00000 2.09057 A61 2.09303 -0.00000 0.00000 -0.00000 -0.00000 2.09303 A62 2.09958 0.00000 0.00000 0.00000 0.00000 2.09958 A63 2.10886 -0.00000 0.00000 -0.00000 -0.00000 2.10886 A64 2.08274 0.00000 0.00000 -0.00000 -0.00000 2.08274 A65 2.09156 0.00000 0.00000 0.00000 0.00000 2.09156 A66 2.09976 0.00000 0.00000 0.00000 0.00000 2.09976 A67 2.14152 -0.00000 0.00000 -0.00000 -0.00000 2.14152 A68 2.04182 -0.00000 0.00000 -0.00000 -0.00000 2.04182 A69 2.09510 -0.00000 0.00000 -0.00000 -0.00000 2.09510 A70 2.08655 -0.00000 0.00000 0.00000 0.00000 2.08655 A71 2.10154 0.00000 0.00000 -0.00000 -0.00000 2.10154 A72 2.07013 0.00000 0.00000 0.00000 0.00000 2.07013 A73 2.07623 -0.00000 0.00000 -0.00000 -0.00000 2.07623 A74 2.13682 0.00000 0.00000 0.00000 0.00000 2.13682 A75 2.06226 -0.00000 0.00000 -0.00000 -0.00000 2.06226 A76 2.10090 -0.00000 0.00000 -0.00000 -0.00000 2.10090 A77 2.12003 0.00000 0.00000 0.00000 0.00000 2.12003 A78 2.08259 -0.00000 0.00000 -0.00000 -0.00000 2.08259 A79 2.11945 0.00000 0.00000 0.00000 0.00000 2.11945 A80 2.08114 -0.00000 0.00000 -0.00000 -0.00000 2.08114 A81 2.08334 -0.00000 0.00000 -0.00000 -0.00000 2.08334 A82 2.05206 0.00000 0.00000 -0.00000 -0.00000 2.05206 A83 2.14778 -0.00000 0.00000 0.00000 0.00000 2.14778 A84 3.14103 0.00000 0.00000 0.00000 0.00000 3.14103 A85 3.14245 0.00000 0.00000 -0.00000 -0.00000 3.14245 D1 0.00082 0.00000 0.00000 0.00000 0.00000 0.00082 D2 3.11686 0.00000 0.00000 0.00001 0.00001 3.11687 D3 0.00676 -0.00000 0.00000 -0.00000 -0.00000 0.00676 D4 -3.11186 -0.00000 0.00000 0.00000 0.00000 -3.11186 D5 1.27053 -0.00000 0.00000 -0.00000 -0.00000 1.27052 D6 -0.83348 0.00000 0.00000 -0.00000 -0.00000 -0.83348 D7 -2.93206 -0.00000 0.00000 -0.00000 -0.00000 -2.93207 D8 0.00187 -0.00000 0.00000 -0.00000 -0.00000 0.00187 D9 3.11518 -0.00000 0.00000 0.00000 0.00000 3.11518 D10 -0.00285 -0.00000 0.00000 0.00000 0.00000 -0.00285 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3.13882 -0.00000 0.00000 -0.00000 -0.00000 3.13882 D122 -0.00061 -0.00000 0.00000 -0.00000 -0.00000 -0.00061 D123 -0.00349 -0.00000 0.00000 -0.00000 -0.00000 -0.00349 D124 3.14026 0.00000 0.00000 -0.00000 -0.00000 3.14026 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 0.000030 0.000004 NO Predicted change in Energy=-1.818544D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965001 7.977808 6.696177 2 9 0 -2.000554 10.814030 2.790448 3 9 0 2.384595 9.355883 -0.047432 4 8 0 1.084290 8.430108 4.473324 5 7 0 1.112230 11.209734 5.093614 6 7 0 2.117112 10.937280 5.953579 7 7 0 2.694583 12.634689 4.573024 8 7 0 -0.488042 7.380426 6.491697 9 7 0 3.764716 4.202455 11.976113 10 6 0 3.038849 11.816510 5.600995 11 6 0 1.474404 12.219258 4.280183 12 6 0 -0.110569 10.438698 5.111384 13 6 0 -0.053996 9.196424 4.179093 14 6 0 -1.351648 8.342113 4.377330 15 6 0 -1.365898 7.116374 3.454367 16 6 0 -1.473548 7.894168 5.808170 17 6 0 -2.183207 7.277924 8.052647 18 6 0 -0.863212 7.031636 7.771602 19 6 0 2.980862 4.684894 11.265099 20 6 0 0.124512 6.436283 8.682369 21 6 0 -0.109831 6.366587 10.063977 22 6 0 0.820470 5.791123 10.913783 23 6 0 2.016708 5.277014 10.391876 24 6 0 2.266414 5.348560 9.014408 25 6 0 1.326434 5.923408 8.173219 26 6 0 0.067776 9.647529 2.727445 27 6 0 1.184460 9.289986 1.969985 28 6 0 1.297015 9.716453 0.655299 29 6 0 0.330567 10.498862 0.042114 30 6 0 -0.788110 10.862854 0.785098 31 6 0 -0.898398 10.436317 2.098822 32 1 0 3.991811 11.872403 6.110063 33 1 0 0.826358 12.616687 3.511549 34 1 0 0.907649 7.989445 5.327672 35 1 0 -2.211408 8.975223 4.141363 36 1 0 -2.733400 7.070028 8.959114 37 1 0 -1.019813 6.781001 10.485382 38 1 0 0.631586 5.744556 11.980857 39 1 0 3.191742 4.951472 8.610883 40 1 0 1.515242 5.972311 7.106715 41 1 0 1.959312 8.679505 2.416376 42 1 0 0.452554 10.813422 -0.988215 43 1 0 -1.576570 11.472908 0.358254 44 1 0 -0.940314 11.089419 4.830621 45 1 0 -0.256495 10.114571 6.143208 46 1 0 -0.483916 6.497372 3.634079 47 1 0 -2.259243 6.513436 3.636406 48 1 0 -1.368435 7.423864 2.405819 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.922300 0.000000 3 F 8.717427 5.423033 0.000000 4 O 4.641380 4.246342 4.794276 0.000000 5 N 5.444021 3.892375 5.611241 2.848133 0.000000 6 N 5.927714 5.193820 6.211642 3.089302 1.350393 7 N 7.630545 5.341975 5.674087 4.503497 2.192111 8 N 2.556170 5.270349 7.410444 2.765482 4.379396 9 N 9.349872 12.701485 13.154018 9.019401 10.173812 10 C 7.209804 5.856597 6.195761 4.069356 2.082660 11 C 6.598124 4.033524 5.268360 3.814073 1.346097 12 C 4.088439 3.016565 5.831956 2.422651 1.445700 13 C 4.036669 2.886880 4.882178 1.403391 2.499969 14 C 2.848277 3.008263 5.879265 2.439416 3.847988 15 C 3.715983 3.810019 5.598589 2.961012 5.058048 16 C 1.737811 4.232018 7.163096 2.934549 4.264952 17 C 1.714949 6.342567 9.528589 4.981528 5.922408 18 C 2.543481 6.357040 8.779958 4.077638 5.341395 19 C 8.189726 11.584495 12.253449 7.984474 9.173470 20 C 3.983259 7.641683 9.478474 4.755268 6.053148 21 C 4.700011 8.732629 10.835065 6.077783 7.046561 22 C 6.074502 9.958732 11.631948 6.965153 7.957439 23 C 6.765346 10.226371 11.213905 6.770574 8.005425 24 C 6.297209 9.317514 9.909064 5.613805 7.145498 25 C 4.981829 7.997578 8.971103 4.475646 6.121691 26 C 5.266550 2.375434 3.626658 2.358709 3.021609 27 C 6.424697 3.624940 2.348326 2.648798 3.667112 28 C 7.594727 4.078909 1.344125 4.034507 4.686435 29 C 7.841749 3.617567 2.352329 4.948076 5.160812 30 C 6.928434 2.343892 3.609727 4.798661 4.721750 31 C 5.608101 1.354903 4.068389 3.687030 3.689116 32 H 7.994288 6.931699 6.843300 4.793953 3.124786 33 H 6.784944 3.429431 5.072208 4.303369 2.136391 34 H 4.107355 4.782619 5.739361 0.977393 3.235259 35 H 2.844260 2.291428 6.230101 3.356930 4.116599 36 H 2.449201 7.253072 10.608339 6.045402 6.846030 37 H 4.424271 8.742951 11.364866 6.579639 7.295920 38 H 6.771314 10.820876 12.680475 7.986250 8.805300 39 H 7.122520 9.757407 9.747653 5.801867 7.474049 40 H 4.925762 7.377888 7.961542 3.627842 5.625442 41 H 6.561855 4.514052 2.590116 2.249199 3.779843 42 H 8.875262 4.505112 2.596590 5.992302 6.130325 43 H 7.369718 2.555279 4.509679 5.768242 5.451838 44 H 4.154730 2.315654 6.152687 3.361341 2.072818 45 H 3.493929 3.843434 6.773107 2.724635 2.043144 46 H 4.209979 4.652466 5.472930 2.626608 5.185006 47 H 3.464777 4.390635 6.573843 3.943764 5.962005 48 H 4.611188 3.469977 4.882251 3.361988 5.264101 6 7 8 9 10 6 N 0.000000 7 N 2.262876 0.000000 8 N 4.441577 6.435658 0.000000 9 N 9.183865 11.271801 7.633103 0.000000 10 C 1.321727 1.358182 5.736825 9.957051 0.000000 11 C 2.203814 1.321808 5.670652 11.346454 2.086681 12 C 2.433195 3.602927 3.376504 10.051521 3.472307 13 C 3.300468 4.419449 2.972270 10.015779 4.295619 14 C 4.609962 5.902244 2.478146 10.052635 5.731078 15 C 5.742538 6.941952 3.172653 10.365051 6.789778 16 C 4.708982 6.432063 1.304747 8.894475 5.982426 17 C 6.024094 8.037136 2.306655 7.760792 7.340248 18 C 5.238472 7.367701 1.378609 6.862937 6.544665 19 C 8.249280 10.395434 6.487260 1.163064 9.107436 20 C 5.628119 7.868432 2.462858 5.393499 6.850918 21 C 6.538033 8.792293 3.732572 4.832375 7.715832 22 C 7.264146 9.515877 4.877799 3.510128 8.333799 23 C 7.193550 9.404995 5.090138 2.592299 8.170821 24 C 6.373755 8.543823 4.252009 3.511433 7.354076 25 C 5.539935 7.737863 2.871017 4.834140 6.654123 26 C 4.033754 4.385133 4.429254 11.351390 4.667873 27 C 4.410492 4.499258 5.185515 11.517956 4.796490 28 C 5.498613 5.081128 6.535059 12.831779 5.648374 29 C 6.191072 5.538905 7.210540 13.923306 6.322352 30 C 5.929507 5.442144 6.691982 13.795941 6.224784 31 C 4.919697 4.885082 5.366956 12.576429 5.447207 32 H 2.100819 2.150900 6.355517 9.658687 1.081856 33 H 3.232641 2.148794 6.166633 12.291546 3.146614 34 H 3.247197 5.033977 1.916719 8.167367 4.388980 35 H 5.086244 6.135697 3.322265 10.948822 6.145619 36 H 6.893209 8.925594 3.350540 7.716915 8.192979 37 H 6.903056 9.111442 4.073280 5.635858 8.104710 38 H 8.093160 10.325013 5.836138 3.492077 9.130509 39 H 6.636715 8.693865 4.891991 3.494868 7.497436 40 H 5.132531 7.224799 2.524713 5.648324 6.224406 41 H 4.199316 4.564562 4.928021 10.709437 4.598695 42 H 7.139650 6.266665 8.283676 14.924782 7.149321 43 H 6.725909 6.112018 7.453351 14.709300 6.993317 44 H 3.260680 3.958117 4.089053 10.982971 4.117751 45 H 2.519289 4.186327 2.765974 9.227462 3.748317 46 H 5.644308 6.975036 2.990951 9.638831 6.676216 47 H 6.640193 7.930157 3.470088 10.544166 7.749322 48 H 6.089313 6.953962 4.179878 11.327721 6.994901 11 12 13 14 15 11 C 0.000000 12 C 2.524565 0.000000 13 C 3.388768 1.554223 0.000000 14 C 4.798777 2.544559 1.566221 0.000000 15 C 5.898196 3.919106 2.563772 1.534438 0.000000 16 C 5.452666 2.969487 2.522874 1.504266 2.481318 17 C 7.212932 4.789296 4.818569 3.915603 4.673143 18 C 6.675768 4.387631 4.271682 3.671104 4.347228 19 C 10.383887 8.973929 8.931727 8.921169 9.263581 20 C 7.392175 5.369034 5.284860 4.934025 5.478672 21 C 8.379489 6.411729 6.530158 6.146769 6.769551 22 C 9.260302 7.492304 7.597159 7.345125 7.885390 23 C 9.265076 7.684523 7.632055 7.544231 7.934375 24 C 8.381328 6.840552 6.600806 6.599563 6.872620 25 C 7.403739 5.641600 5.345210 5.237464 5.562318 26 C 3.317135 2.518118 1.524993 2.537912 2.998431 27 C 3.741887 3.586785 2.534302 3.622929 3.665012 28 C 4.408547 4.728596 3.809564 4.770507 4.656855 29 C 4.714802 5.088783 4.354173 5.125964 5.095360 30 C 4.378861 4.399513 3.851638 4.424459 4.636265 31 C 3.683396 3.113873 2.564737 3.127735 3.616364 32 H 3.131471 4.458968 5.220925 6.634596 7.640523 33 H 1.081069 2.860234 3.594278 4.874964 5.921377 34 H 4.394288 2.661276 1.923745 2.476277 3.072547 35 H 4.912051 2.737923 2.169051 1.093480 2.154570 36 H 8.130963 5.747365 5.877871 4.951786 5.672252 37 H 8.619759 6.563941 6.821756 6.313120 7.047511 38 H 10.096162 8.353169 8.558793 8.276119 8.864133 39 H 8.632782 7.298041 6.942276 7.075437 7.214467 40 H 6.856770 5.154922 4.629080 4.613519 4.790563 41 H 4.029735 3.826517 2.725396 3.862852 3.818093 42 H 5.547664 6.136989 5.438046 6.176697 6.059000 43 H 5.024640 5.080452 4.701002 5.099553 5.348804 44 H 2.722201 1.091212 2.189401 2.814668 4.226143 45 H 3.300996 1.091336 2.177555 2.731171 4.177299 46 H 6.082142 4.225620 2.786890 2.169896 1.092406 47 H 6.849159 4.711692 3.515118 2.171809 1.093040 48 H 5.881393 4.241643 2.830940 2.174930 1.092708 16 17 18 19 20 16 C 0.000000 17 C 2.433321 0.000000 18 C 2.229695 1.371871 0.000000 19 C 7.740755 6.611449 5.699879 0.000000 20 C 3.597256 2.535838 1.469538 4.230436 0.000000 21 C 4.722830 3.029005 2.502969 3.717952 1.403073 22 C 5.979348 4.406671 3.774514 2.452439 2.424829 23 C 6.327855 5.207199 4.270653 1.429236 2.801201 24 C 5.545034 4.944346 3.764555 2.452855 2.425105 25 C 4.161400 3.763885 2.486768 3.718974 1.402459 26 C 3.865336 6.248178 5.757878 10.295890 6.765829 27 C 4.872882 7.237980 6.553768 10.527729 7.370429 28 C 6.127709 8.531068 7.906743 11.862536 8.750322 29 C 6.579259 8.992337 8.555217 12.914397 9.549922 30 C 5.874876 8.222852 7.968382 12.735885 9.099138 31 C 4.533495 6.861065 6.616157 11.495571 7.771082 32 H 6.766657 7.938119 7.054431 8.902623 7.150117 33 H 5.732907 7.627676 7.224645 11.299237 8.088719 34 H 2.431061 4.181524 3.166408 7.104315 3.778837 35 H 2.119283 4.263773 4.332874 9.803785 5.702936 36 H 3.492117 1.080562 2.215685 6.607512 2.940387 37 H 4.829216 2.742010 2.729825 4.583342 2.163138 38 H 6.866913 5.070021 4.648529 2.674750 3.408171 39 H 6.187050 5.883373 4.634019 2.675892 3.408471 40 H 3.783202 4.034592 2.687245 4.593216 2.152228 41 H 4.889330 7.133894 6.273800 9.762191 6.903710 42 H 7.643478 10.059035 9.631591 13.931795 10.620130 43 H 6.520704 8.784623 8.671304 13.631089 9.876851 44 H 3.383721 5.143319 5.012077 9.889189 6.133636 45 H 2.554146 3.924888 3.538964 8.136070 4.485790 46 H 2.767143 4.797978 4.189082 8.574511 5.085190 47 H 2.690779 4.482567 4.395143 9.433940 5.581217 48 H 3.436310 5.707173 5.403770 10.242323 6.526813 21 22 23 24 25 21 C 0.000000 22 C 1.385203 0.000000 23 C 2.411816 1.402741 0.000000 24 C 2.790074 2.427806 1.401745 0.000000 25 C 2.415414 2.790016 2.411793 1.386223 0.000000 26 C 8.038708 9.080448 9.035665 7.927235 6.716379 27 C 8.702537 9.610726 9.366154 8.144285 7.059329 28 C 10.085833 10.994171 10.725088 9.481188 8.420640 29 C 10.849303 11.857318 11.714450 10.524978 9.383037 30 C 10.333154 11.441165 11.461187 10.366249 9.135303 31 C 8.979323 10.111176 10.192694 9.150227 7.887619 32 H 7.922810 8.373476 8.107658 7.346615 6.837499 33 H 9.103544 10.068834 10.130480 9.229350 8.171978 34 H 5.108964 6.003736 5.850936 4.734188 3.541331 35 H 6.804334 8.074432 8.403727 7.546532 6.171366 36 H 2.932348 4.252801 5.275532 5.288161 4.291225 37 H 1.085076 2.133079 3.389864 3.874911 3.403885 38 H 2.147336 1.084662 2.159171 3.410175 3.874649 39 H 3.874844 3.410468 2.158383 1.084778 2.148391 40 H 3.397309 3.874184 3.395172 2.143039 1.084191 41 H 8.253287 9.046858 8.671150 7.397536 6.413880 42 H 11.926507 12.923483 12.751662 11.541546 10.421506 43 H 11.064669 12.224880 12.327787 11.278528 10.014892 44 H 7.098088 8.256946 8.570624 7.793885 6.557345 45 H 5.425986 6.527668 6.827928 6.109315 4.918583 46 H 6.442098 7.429287 7.308230 6.150775 4.920427 47 H 6.779026 7.935148 8.090048 7.124705 5.812735 48 H 7.832579 8.935469 8.935618 7.822561 6.540382 26 27 28 29 30 26 C 0.000000 27 C 1.395911 0.000000 28 C 2.410304 1.386701 0.000000 29 C 2.829280 2.430473 1.386428 0.000000 30 C 2.445868 2.787276 2.383030 1.391386 0.000000 31 C 1.396727 2.380961 2.724299 2.396730 1.385629 32 H 5.638281 5.629418 6.454804 7.218817 7.226485 33 H 3.163252 3.683965 4.097688 4.094872 3.621599 34 H 3.196219 3.611385 4.996522 5.879398 5.636228 35 H 2.765112 4.043004 5.001110 5.058355 4.105295 36 H 7.302314 8.314190 9.602142 10.032829 9.218688 37 H 8.341787 9.146902 10.517371 11.167267 10.526667 38 H 10.058663 10.634534 12.020275 12.854089 12.391833 39 H 8.150273 8.182507 9.465006 10.601115 10.584261 40 H 5.897490 6.123919 7.462371 8.473588 8.317793 41 H 2.147497 1.082750 2.148322 3.405875 3.869937 42 H 3.913246 3.406977 2.148860 1.084163 2.164793 43 H 3.413056 3.871190 3.380956 2.164689 1.084449 44 H 2.742013 3.991974 4.931935 4.989357 4.054719 45 H 3.462761 4.491334 5.717432 6.141308 5.436164 46 H 3.324130 3.653954 4.733637 5.438521 5.221749 47 H 4.007964 4.727080 5.638554 5.958999 5.404778 48 H 2.666615 3.192121 3.927455 4.234302 3.845799 31 32 33 34 35 31 C 0.000000 32 H 6.485873 0.000000 33 H 3.118428 4.162490 0.000000 34 H 4.435591 5.020115 4.971548 0.000000 35 H 2.833861 7.123859 4.783822 3.479599 0.000000 36 H 7.858927 8.741188 8.550629 5.223976 5.207011 37 H 9.149342 8.377480 9.278897 5.637146 6.817704 38 H 11.045727 9.127313 10.908405 7.027133 8.943013 39 H 9.445619 7.402263 9.505460 5.022532 8.084628 40 H 7.129657 6.475940 7.586008 2.757352 5.630161 41 H 3.369531 5.288570 4.240801 3.171408 4.523045 42 H 3.390734 8.002083 4.862034 6.933426 6.065332 43 H 2.136356 8.015595 4.126205 6.557514 4.577485 44 H 2.809096 5.155182 2.682094 3.643057 2.561363 45 H 4.107629 4.597736 3.789298 2.556657 3.021122 46 H 4.247835 7.419811 6.259221 2.651603 3.062893 47 H 4.427761 8.597278 6.840044 3.881777 2.513497 48 H 3.064320 7.889434 5.745013 3.746688 2.475770 36 37 38 39 40 36 H 0.000000 37 H 2.312880 0.000000 38 H 4.712848 2.457190 0.000000 39 H 6.302130 4.959649 4.305822 0.000000 40 H 4.763120 4.300682 4.958828 2.472910 0.000000 41 H 8.210930 8.808426 10.092377 7.334101 5.433726 42 H 11.095614 12.250376 13.925598 11.576196 9.491763 43 H 9.731310 11.175093 13.144386 11.548672 9.238918 44 H 6.034493 7.109508 9.064453 8.308950 6.115157 45 H 4.830489 5.527189 7.346011 6.681119 4.607138 46 H 5.808968 6.878080 8.454572 6.377214 4.041229 47 H 5.372693 6.965361 8.864419 7.543102 5.155832 48 H 6.703283 8.112592 9.924793 8.087692 5.702721 41 42 43 44 45 41 H 0.000000 42 H 4.291289 0.000000 43 H 4.953930 2.522943 0.000000 44 H 4.477063 5.989583 4.533647 0.000000 45 H 4.567110 7.200579 6.087148 1.772236 0.000000 46 H 3.494835 6.393033 6.056474 4.767274 4.408127 47 H 4.896585 6.872470 5.984037 4.909719 4.823197 48 H 3.556775 5.130748 4.542093 4.415795 4.737552 46 47 48 46 H 0.000000 47 H 1.775401 0.000000 48 H 1.774650 1.771091 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2295883 0.0722156 0.0655256 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2348713036 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-53453.chk" B after Tr= 0.000028 0.000007 -0.000012 Rot= 1.000000 -0.000000 0.000000 -0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40649283. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1844. Iteration 1 A*A^-1 deviation from orthogonality is 2.12D-15 for 1362 733. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 1844. Iteration 1 A^-1*A deviation from orthogonality is 2.99D-15 for 1330 708. Error on total polarization charges = 0.00935 SCF Done: E(RAPF) = -1794.20712089 A.U. after 4 cycles NFock= 4 Conv=0.43D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000051 0.000000196 0.000000086 2 9 0.000000233 0.000000832 0.000000447 3 9 -0.000000028 0.000000690 0.000000104 4 8 -0.000000014 0.000000072 -0.000000078 5 7 0.000000309 -0.000000185 0.000000604 6 7 0.000000287 -0.000000280 0.000000395 7 7 0.000000736 -0.000000226 0.000000768 8 7 -0.000000000 -0.000000103 -0.000000262 9 7 -0.000000443 -0.000001659 -0.000000861 10 6 0.000000442 -0.000000316 0.000000392 11 6 0.000000483 0.000000045 0.000000585 12 6 0.000000331 0.000000237 0.000000330 13 6 0.000000032 0.000000228 0.000000156 14 6 -0.000000064 0.000000348 -0.000000007 15 6 -0.000000299 0.000000655 -0.000000193 16 6 -0.000000237 0.000000237 -0.000000027 17 6 -0.000000172 -0.000000075 -0.000000188 18 6 -0.000000195 -0.000000207 -0.000000204 19 6 -0.000000374 -0.000001404 -0.000000747 20 6 -0.000000208 -0.000000541 -0.000000449 21 6 -0.000000214 -0.000000772 -0.000000308 22 6 -0.000000350 -0.000001016 -0.000000466 23 6 -0.000000262 -0.000001170 -0.000000599 24 6 -0.000000316 -0.000000906 -0.000000647 25 6 -0.000000311 -0.000000578 -0.000000548 26 6 0.000000109 0.000000529 0.000000195 27 6 0.000000003 0.000000486 0.000000153 28 6 0.000000023 0.000000770 0.000000096 29 6 0.000000151 0.000000946 0.000000396 30 6 0.000000198 0.000000985 0.000000514 31 6 0.000000197 0.000000785 0.000000268 32 1 0.000000462 -0.000000651 0.000000501 33 1 0.000000498 0.000000311 0.000000684 34 1 -0.000000066 -0.000000068 -0.000000097 35 1 0.000000055 0.000000594 0.000000168 36 1 -0.000000149 -0.000000184 -0.000000207 37 1 -0.000000103 -0.000000742 -0.000000269 38 1 -0.000000237 -0.000001216 -0.000000503 39 1 -0.000000409 -0.000000962 -0.000000729 40 1 -0.000000293 -0.000000467 -0.000000476 41 1 -0.000000056 0.000000297 0.000000018 42 1 0.000000156 0.000001139 0.000000410 43 1 0.000000293 0.000001184 0.000000569 44 1 0.000000358 0.000000287 0.000000556 45 1 0.000000248 -0.000000038 0.000000277 46 1 -0.000000310 0.000000440 -0.000000332 47 1 -0.000000310 0.000000696 -0.000000304 48 1 -0.000000235 0.000000776 -0.000000170 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001659 RMS 0.000000498 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000146 RMS 0.000000039 Search for a local minimum. Step number 52 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 52 DE= -4.09D-12 DEPred=-1.82D-11 R= 2.25D-01 Trust test= 2.25D-01 RLast= 1.03D-04 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 ITU= 0 -1 -1 0 0 0 -1 0 0 -1 0 0 0 0 0 0 0 0 0 1 ITU= 0 0 1 1 -1 1 -1 1 -1 -1 1 0 Eigenvalues --- 0.00212 0.00253 0.00307 0.00391 0.00520 Eigenvalues --- 0.00801 0.00940 0.01259 0.01430 0.01631 Eigenvalues --- 0.01794 0.01915 0.02047 0.02067 0.02076 Eigenvalues --- 0.02129 0.02141 0.02157 0.02175 0.02185 Eigenvalues --- 0.02192 0.02202 0.02212 0.02228 0.02232 Eigenvalues --- 0.02243 0.02255 0.02272 0.02300 0.02409 Eigenvalues --- 0.02453 0.02490 0.03115 0.04557 0.04678 Eigenvalues --- 0.04878 0.05090 0.05475 0.05550 0.05580 Eigenvalues --- 0.05835 0.06014 0.06102 0.06690 0.07174 Eigenvalues --- 0.07373 0.08468 0.08575 0.09829 0.12555 Eigenvalues --- 0.15039 0.15493 0.15787 0.15901 0.15942 Eigenvalues --- 0.15996 0.16000 0.16002 0.16008 0.16016 Eigenvalues --- 0.16021 0.16120 0.16147 0.16871 0.18489 Eigenvalues --- 0.18985 0.19239 0.20612 0.21993 0.22042 Eigenvalues --- 0.22173 0.22800 0.22960 0.23353 0.23761 Eigenvalues --- 0.23993 0.24614 0.24677 0.24789 0.24967 Eigenvalues --- 0.25060 0.25140 0.25816 0.26087 0.26711 Eigenvalues --- 0.27216 0.28228 0.29364 0.29515 0.30962 Eigenvalues --- 0.32089 0.33583 0.34450 0.34486 0.34529 Eigenvalues --- 0.34612 0.34686 0.34813 0.34888 0.35345 Eigenvalues --- 0.35415 0.35446 0.35461 0.35495 0.35539 Eigenvalues --- 0.35690 0.35956 0.35972 0.36409 0.36866 Eigenvalues --- 0.39435 0.40605 0.41048 0.41952 0.42311 Eigenvalues --- 0.42851 0.43898 0.45341 0.45503 0.46568 Eigenvalues --- 0.46732 0.46808 0.46934 0.47524 0.47531 Eigenvalues --- 0.47977 0.48635 0.49295 0.50939 0.51445 Eigenvalues --- 0.52232 0.53643 0.54128 0.56112 0.59197 Eigenvalues --- 0.63632 0.67591 1.26243 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 52 51 50 49 48 47 46 45 44 43 RFO step: Lambda=-2.54622434D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.11935193D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002254 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28399 -0.00000 0.00000 -0.00000 -0.00000 3.28399 R2 3.24078 -0.00000 0.00000 -0.00000 -0.00000 3.24078 R3 2.56040 0.00000 0.00000 -0.00000 -0.00000 2.56039 R4 2.54003 -0.00000 0.00000 -0.00000 -0.00000 2.54003 R5 2.65202 0.00000 0.00000 0.00000 0.00000 2.65202 R6 1.84701 0.00000 0.00000 -0.00000 -0.00000 1.84701 R7 2.55187 -0.00000 0.00000 -0.00000 -0.00000 2.55187 R8 2.54375 0.00000 0.00000 0.00000 0.00000 2.54376 R9 2.73198 -0.00000 0.00000 -0.00000 -0.00000 2.73198 R10 2.49770 0.00000 0.00000 0.00000 0.00000 2.49770 R11 2.56659 -0.00000 0.00000 -0.00000 -0.00000 2.56659 R12 2.49785 0.00000 0.00000 0.00000 0.00000 2.49785 R13 2.46561 0.00000 0.00000 0.00000 0.00000 2.46561 R14 2.60519 0.00000 0.00000 0.00000 0.00000 2.60519 R15 2.19787 0.00000 0.00000 0.00000 0.00000 2.19787 R16 2.04441 -0.00000 0.00000 -0.00000 -0.00000 2.04441 R17 2.04293 0.00000 0.00000 0.00000 0.00000 2.04293 R18 2.93706 0.00000 0.00000 0.00000 0.00000 2.93706 R19 2.06209 -0.00000 0.00000 -0.00000 -0.00000 2.06209 R20 2.06233 -0.00000 0.00000 -0.00000 -0.00000 2.06233 R21 2.95973 0.00000 0.00000 -0.00000 -0.00000 2.95973 R22 2.88182 0.00000 0.00000 0.00000 0.00000 2.88182 R23 2.89967 -0.00000 0.00000 0.00000 0.00000 2.89967 R24 2.84265 0.00000 0.00000 0.00000 0.00000 2.84265 R25 2.06638 -0.00000 0.00000 -0.00000 -0.00000 2.06638 R26 2.06435 0.00000 0.00000 0.00000 0.00000 2.06435 R27 2.06555 -0.00000 0.00000 -0.00000 -0.00000 2.06555 R28 2.06492 0.00000 0.00000 -0.00000 -0.00000 2.06492 R29 2.59246 0.00000 0.00000 0.00000 0.00000 2.59246 R30 2.04197 -0.00000 0.00000 -0.00000 -0.00000 2.04197 R31 2.77702 0.00000 0.00000 0.00000 0.00000 2.77702 R32 2.70086 0.00000 0.00000 -0.00000 -0.00000 2.70086 R33 2.65142 0.00000 0.00000 0.00000 0.00000 2.65142 R34 2.65026 0.00000 0.00000 0.00000 0.00000 2.65026 R35 2.61765 -0.00000 0.00000 -0.00000 -0.00000 2.61765 R36 2.05050 -0.00000 0.00000 -0.00000 -0.00000 2.05050 R37 2.65080 0.00000 0.00000 0.00000 0.00000 2.65080 R38 2.04971 0.00000 0.00000 -0.00000 -0.00000 2.04971 R39 2.64891 0.00000 0.00000 -0.00000 -0.00000 2.64891 R40 2.61958 0.00000 0.00000 0.00000 0.00000 2.61958 R41 2.04993 0.00000 0.00000 0.00000 0.00000 2.04993 R42 2.04882 -0.00000 0.00000 -0.00000 -0.00000 2.04882 R43 2.63789 -0.00000 0.00000 -0.00000 -0.00000 2.63789 R44 2.63943 0.00000 0.00000 0.00000 0.00000 2.63943 R45 2.62049 0.00000 0.00000 0.00000 0.00000 2.62049 R46 2.04610 0.00000 0.00000 0.00000 0.00000 2.04610 R47 2.61997 -0.00000 0.00000 -0.00000 -0.00000 2.61997 R48 2.62934 -0.00000 0.00000 0.00000 0.00000 2.62934 R49 2.04877 -0.00000 0.00000 0.00000 0.00000 2.04877 R50 2.61846 -0.00000 0.00000 -0.00000 -0.00000 2.61846 R51 2.04931 -0.00000 0.00000 -0.00000 -0.00000 2.04931 A1 1.56409 0.00000 0.00000 0.00000 0.00000 1.56409 A2 1.85758 0.00000 0.00000 0.00000 0.00000 1.85758 A3 1.91338 -0.00000 0.00000 -0.00000 -0.00000 1.91338 A4 2.11061 -0.00000 0.00000 -0.00000 -0.00000 2.11061 A5 2.25878 0.00000 0.00000 0.00000 0.00000 2.25878 A6 1.78733 0.00000 0.00000 0.00000 0.00000 1.78734 A7 1.78476 -0.00000 0.00000 0.00000 0.00000 1.78476 A8 1.96107 -0.00000 0.00000 -0.00000 -0.00000 1.96107 A9 2.01072 0.00000 0.00000 -0.00000 -0.00000 2.01072 A10 2.12132 -0.00000 0.00000 -0.00000 -0.00000 2.12132 A11 2.15113 -0.00000 0.00000 0.00000 0.00000 2.15113 A12 1.92858 -0.00000 0.00000 -0.00000 -0.00000 1.92858 A13 2.14607 0.00000 0.00000 0.00000 0.00000 2.14607 A14 2.20848 -0.00000 0.00000 0.00000 0.00000 2.20848 A15 1.96939 -0.00000 0.00000 -0.00000 -0.00000 1.96939 A16 1.89858 0.00000 0.00000 0.00000 0.00000 1.89858 A17 1.85784 0.00000 0.00000 -0.00000 -0.00000 1.85784 A18 1.92835 0.00000 0.00000 0.00000 0.00000 1.92835 A19 1.91199 0.00000 0.00000 -0.00000 -0.00000 1.91199 A20 1.89515 -0.00000 0.00000 -0.00000 -0.00000 1.89515 A21 1.91794 -0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000136 0.000006 NO RMS Displacement 0.000023 0.000004 NO Predicted change in Energy=-1.009836D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965005 7.977805 6.696179 2 9 0 -2.000555 10.814037 2.790446 3 9 0 2.384587 9.355870 -0.047434 4 8 0 1.084285 8.430111 4.473324 5 7 0 1.112236 11.209731 5.093614 6 7 0 2.117106 10.937281 5.953595 7 7 0 2.694608 12.634663 4.573018 8 7 0 -0.488044 7.380432 6.491700 9 7 0 3.764725 4.202468 11.976111 10 6 0 3.038855 11.816497 5.601006 11 6 0 1.474428 12.219239 4.280171 12 6 0 -0.110568 10.438704 5.111382 13 6 0 -0.054000 9.196428 4.179093 14 6 0 -1.351653 8.342119 4.377333 15 6 0 -1.365908 7.116380 3.454370 16 6 0 -1.473551 7.894174 5.808173 17 6 0 -2.183211 7.277919 8.052647 18 6 0 -0.863215 7.031637 7.771603 19 6 0 2.980869 4.684905 11.265097 20 6 0 0.124511 6.436285 8.682369 21 6 0 -0.109847 6.366553 10.063973 22 6 0 0.820456 5.791092 10.913778 23 6 0 2.016713 5.277022 10.391875 24 6 0 2.266434 5.348602 9.014412 25 6 0 1.326451 5.923447 8.173223 26 6 0 0.067772 9.647530 2.727445 27 6 0 1.184454 9.289981 1.969984 28 6 0 1.297009 9.716445 0.655297 29 6 0 0.330563 10.498856 0.042112 30 6 0 -0.788113 10.862854 0.785096 31 6 0 -0.898401 10.436320 2.098821 32 1 0 3.991813 11.872389 6.110083 33 1 0 0.826395 12.616662 3.511524 34 1 0 0.907645 7.989448 5.327673 35 1 0 -2.211413 8.975232 4.141369 36 1 0 -2.733404 7.070021 8.959112 37 1 0 -1.019844 6.780936 10.485376 38 1 0 0.631560 5.744496 11.980848 39 1 0 3.191776 4.951544 8.610889 40 1 0 1.515271 5.972377 7.106723 41 1 0 1.959304 8.679499 2.416376 42 1 0 0.452550 10.813415 -0.988218 43 1 0 -1.576570 11.472910 0.358251 44 1 0 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6.342574 9.528587 4.981529 5.922414 18 C 2.543481 6.357045 8.779955 4.077638 5.341395 19 C 8.189727 11.584496 12.253441 7.984471 9.173459 20 C 3.983259 7.641687 9.478470 4.755268 6.053145 21 C 4.700010 8.732644 10.835071 6.077794 7.046583 22 C 6.074502 9.958745 11.631952 6.965161 7.957455 23 C 6.765347 10.226373 11.213898 6.770572 8.005417 24 C 6.297211 9.317506 9.909046 5.613791 7.145465 25 C 4.981831 7.997570 8.971086 4.475630 6.121657 26 C 5.266552 2.375434 3.626658 2.358708 3.021611 27 C 6.424698 3.624940 2.348326 2.648797 3.667114 28 C 7.594728 4.078909 1.344125 4.034506 4.686438 29 C 7.841752 3.617567 2.352329 4.948075 5.160817 30 C 6.928440 2.343892 3.609727 4.798660 4.721756 31 C 5.608106 1.354903 4.068389 3.687029 3.689121 32 H 7.994286 6.931708 6.843322 4.793952 3.124786 33 H 6.784964 3.429440 5.072170 4.303345 2.136391 34 H 4.107355 4.782620 5.739359 0.977393 3.235253 35 H 2.844260 2.291431 6.230102 3.356930 4.116600 36 H 2.449199 7.253079 10.608337 6.045403 6.846037 37 H 4.424270 8.742977 11.364881 6.579659 7.295964 38 H 6.771313 10.820895 12.680485 7.986264 8.805330 39 H 7.122522 9.757391 9.747625 5.801843 7.473996 40 H 4.925766 7.377869 7.961513 3.627809 5.625382 41 H 6.561853 4.514052 2.590116 2.249197 3.779842 42 H 8.875265 4.505112 2.596590 5.992301 6.130329 43 H 7.369725 2.555279 4.509679 5.768241 5.451844 44 H 4.154746 2.315656 6.152686 3.361341 2.072819 45 H 3.493937 3.843433 6.773108 2.724635 2.043143 46 H 4.209973 4.652465 5.472923 2.626610 5.185003 47 H 3.464768 4.390635 6.573839 3.943766 5.962004 48 H 4.611183 3.469975 4.882249 3.361991 5.264101 6 7 8 9 10 6 N 0.000000 7 N 2.262875 0.000000 8 N 4.441569 6.435647 0.000000 9 N 9.183848 11.271772 7.633104 0.000000 10 C 1.321727 1.358182 5.736813 9.957023 0.000000 11 C 2.203814 1.321808 5.670644 11.346434 2.086681 12 C 2.433194 3.602928 3.376505 10.051520 3.472307 13 C 3.300473 4.419443 2.972269 10.015777 4.295620 14 C 4.609962 5.902241 2.478147 10.052635 5.731077 15 C 5.742542 6.941946 3.172655 10.365055 6.789778 16 C 4.708978 6.432060 1.304747 8.894476 5.982420 17 C 6.024091 8.037141 2.306654 7.760794 7.340246 18 C 5.238465 7.367696 1.378609 6.862938 6.544657 19 C 8.249264 10.395408 6.487260 1.163064 9.107409 20 C 5.628109 7.868421 2.462858 5.393499 6.850904 21 C 6.538049 8.792312 3.732575 4.832375 7.715847 22 C 7.264157 9.515889 4.877802 3.510128 8.333808 23 C 7.193535 9.404973 5.090139 2.592299 8.170798 24 C 6.373714 8.543769 4.252006 3.511434 7.354022 25 C 5.539893 7.737812 2.871013 4.834140 6.654071 26 C 4.033766 4.385131 4.429253 11.351388 4.667881 27 C 4.410509 4.499250 5.185513 11.517951 4.796500 28 C 5.498632 5.081124 6.535057 12.831773 5.648388 29 C 6.191089 5.538907 7.210539 13.923301 6.322367 30 C 5.929521 5.442151 6.691983 13.795938 6.224798 31 C 4.919708 4.885088 5.366957 12.576427 5.447217 32 H 2.100819 2.150900 6.355503 9.658651 1.081856 33 H 3.232641 2.148794 6.166628 12.291529 3.146614 34 H 3.247197 5.033960 1.916718 8.167366 4.388971 35 H 5.086244 6.135699 3.322264 10.948821 6.145620 36 H 6.893206 8.925602 3.350541 7.716919 8.192978 37 H 6.903094 9.111490 4.073286 5.635858 8.104751 38 H 8.093185 10.325043 5.836141 3.492077 9.130534 39 H 6.636653 8.693784 4.891987 3.494869 7.497357 40 H 5.132463 7.224718 2.524707 5.648324 6.224326 41 H 4.199333 4.564549 4.928017 10.709430 4.598702 42 H 7.139668 6.266668 8.283674 14.924777 7.149338 43 H 6.725921 6.112029 7.453352 14.709298 6.993331 44 H 3.260677 3.958122 4.089058 10.982972 4.117751 45 H 2.519283 4.186327 2.765975 9.227463 3.748314 46 H 5.644313 6.975024 2.990953 9.638836 6.676214 47 H 6.640195 7.930151 3.470090 10.544170 7.749320 48 H 6.089321 6.953957 4.179880 11.327724 6.994905 11 12 13 14 15 11 C 0.000000 12 C 2.524565 0.000000 13 C 3.388760 1.554224 0.000000 14 C 4.798774 2.544560 1.566220 0.000000 15 C 5.898188 3.919107 2.563772 1.534438 0.000000 16 C 5.452666 2.969490 2.522874 1.504267 2.481317 17 C 7.212942 4.789305 4.818572 3.915603 4.673139 18 C 6.675768 4.387637 4.271683 3.671104 4.347227 19 C 10.383869 8.973929 8.931726 8.921169 9.263585 20 C 7.392170 5.369038 5.284861 4.934025 5.478673 21 C 8.379512 6.411752 6.530170 6.146773 6.769548 22 C 9.260318 7.492323 7.597168 7.345128 7.885388 23 C 9.265062 7.684523 7.632055 7.544232 7.934377 24 C 8.381286 6.840535 6.600794 6.599560 6.872628 25 C 7.403698 5.641581 5.345196 5.237461 5.562325 26 C 3.317127 2.518118 1.524993 2.537912 2.998429 27 C 3.741872 3.586785 2.534301 3.622928 3.665009 28 C 4.408534 4.728596 3.809564 4.770506 4.656852 29 C 4.714795 5.088783 4.354173 5.125964 5.095357 30 C 4.378861 4.399514 3.851638 4.424460 4.636263 31 C 3.683396 3.113874 2.564738 3.127736 3.616362 32 H 3.131471 4.458967 5.220928 6.634595 7.640524 33 H 1.081069 2.860235 3.594265 4.874959 5.921364 34 H 4.394273 2.661276 1.923745 2.476278 3.072549 35 H 4.912054 2.737923 2.169051 1.093480 2.154570 36 H 8.130977 5.747375 5.877874 4.951785 5.672247 37 H 8.619809 6.563982 6.821779 6.313128 7.047505 38 H 10.096194 8.353197 8.558809 8.276124 8.864128 39 H 8.632716 7.298009 6.942255 7.075432 7.214477 40 H 6.856701 5.154882 4.629053 4.613513 4.790576 41 H 4.029715 3.826517 2.725395 3.862850 3.818089 42 H 5.547658 6.136989 5.438046 6.176697 6.058997 43 H 5.024645 5.080453 4.701003 5.099555 5.348802 44 H 2.722208 1.091211 2.189402 2.814673 4.226146 45 H 3.300999 1.091336 2.177555 2.731170 4.177299 46 H 6.082129 4.225621 2.786889 2.169896 1.092406 47 H 6.849153 4.711693 3.515118 2.171809 1.093040 48 H 5.881385 4.241643 2.830941 2.174930 1.092708 16 17 18 19 20 16 C 0.000000 17 C 2.433321 0.000000 18 C 2.229695 1.371871 0.000000 19 C 7.740755 6.611451 5.699880 0.000000 20 C 3.597256 2.535839 1.469538 4.230437 0.000000 21 C 4.722832 3.029003 2.502970 3.717952 1.403073 22 C 5.979350 4.406670 3.774515 2.452440 2.424829 23 C 6.327856 5.207201 4.270654 1.429236 2.801202 24 C 5.545033 4.944350 3.764555 2.452855 2.425106 25 C 4.161398 3.763888 2.486768 3.718974 1.402459 26 C 3.865336 6.248181 5.757879 10.295887 6.765829 27 C 4.872881 7.237980 6.553766 10.527724 7.370426 28 C 6.127708 8.531068 7.906742 11.862531 8.750319 29 C 6.579260 8.992339 8.555218 12.914393 9.549921 30 C 5.874878 8.222856 7.968384 12.735883 9.099139 31 C 4.533498 6.861070 6.616160 11.495570 7.771084 32 H 6.766650 7.938112 7.054418 8.902589 7.150098 33 H 5.732909 7.627693 7.224649 11.299222 8.088717 34 H 2.431060 4.181524 3.166408 7.104313 3.778836 35 H 2.119283 4.263773 4.332874 9.803785 5.702936 36 H 3.492116 1.080562 2.215685 6.607516 2.940389 37 H 4.829222 2.742004 2.729826 4.583341 2.163138 38 H 6.866915 5.070018 4.648529 2.674750 3.408171 39 H 6.187048 5.883378 4.634019 2.675892 3.408471 40 H 3.783199 4.034598 2.687246 4.593216 2.152228 41 H 4.889327 7.133892 6.273796 9.762185 6.903706 42 H 7.643479 10.059036 9.631591 13.931790 10.620129 43 H 6.520707 8.784628 8.671308 13.631088 9.876853 44 H 3.383729 5.143334 5.012087 9.889191 6.133644 45 H 2.554147 3.924898 3.538971 8.136072 4.485796 46 H 2.767143 4.797974 4.189081 8.574515 5.085191 47 H 2.690778 4.482560 4.395140 9.433943 5.581216 48 H 3.436310 5.707169 5.403769 10.242326 6.526814 21 22 23 24 25 21 C 0.000000 22 C 1.385203 0.000000 23 C 2.411816 1.402741 0.000000 24 C 2.790074 2.427806 1.401745 0.000000 25 C 2.415414 2.790016 2.411793 1.386223 0.000000 26 C 8.038719 9.080457 9.035663 7.927222 6.716366 27 C 8.702546 9.610732 9.366150 8.144269 7.059313 28 C 10.085841 10.994177 10.725083 9.481172 8.420624 29 C 10.849312 11.857325 11.714447 10.524964 9.383024 30 C 10.333166 11.441174 11.461186 10.366237 9.135291 31 C 8.979336 10.111186 10.192694 9.150216 7.887607 32 H 7.922820 8.373479 8.107628 7.346553 6.837441 33 H 9.103570 10.068853 10.130469 9.229311 8.171941 34 H 5.108974 6.003744 5.850935 4.734175 3.541315 35 H 6.804338 8.074435 8.403728 7.546529 6.171363 36 H 2.932344 4.252799 5.275536 5.288168 4.291232 37 H 1.085076 2.133078 3.389864 3.874911 3.403885 38 H 2.147336 1.084662 2.159171 3.410175 3.874649 39 H 3.874843 3.410468 2.158384 1.084778 2.148391 40 H 3.397309 3.874184 3.395171 2.143039 1.084191 41 H 8.253293 9.046862 8.671144 7.397519 6.413862 42 H 11.926516 12.923490 12.751658 11.541532 10.421492 43 H 11.064682 12.224890 12.327787 11.278517 10.014882 44 H 7.098115 8.256967 8.570627 7.793871 6.557330 45 H 5.426013 6.527689 6.827931 6.109300 4.918565 46 H 6.442095 7.429285 7.308234 6.150784 4.920436 47 H 6.779017 7.935141 8.090051 7.124717 5.812747 48 H 7.832578 8.935468 8.935621 7.822568 6.540388 26 27 28 29 30 26 C 0.000000 27 C 1.395910 0.000000 28 C 2.410304 1.386701 0.000000 29 C 2.829280 2.430473 1.386428 0.000000 30 C 2.445868 2.787276 2.383030 1.391386 0.000000 31 C 1.396727 2.380961 2.724299 2.396730 1.385629 32 H 5.638292 5.629433 6.454824 7.218838 7.226503 33 H 3.163231 3.683932 4.097654 4.094847 3.621586 34 H 3.196218 3.611383 4.996520 5.879397 5.636228 35 H 2.765113 4.043005 5.001112 5.058357 4.105298 36 H 7.302316 8.314190 9.602142 10.032831 9.218692 37 H 8.341809 9.146920 10.517389 11.167287 10.526690 38 H 10.058678 10.634546 12.020287 12.854103 12.391849 39 H 8.150251 8.182481 9.464980 10.601092 10.584240 40 H 5.897464 6.123890 7.462344 8.473563 8.317771 41 H 2.147496 1.082750 2.148322 3.405875 3.869937 42 H 3.913246 3.406977 2.148860 1.084163 2.164793 43 H 3.413056 3.871190 3.380956 2.164689 1.084449 44 H 2.742013 3.991974 4.931934 4.989356 4.054719 45 H 3.462761 4.491335 5.717433 6.141308 5.436164 46 H 3.324127 3.653949 4.733632 5.438516 5.221745 47 H 4.007963 4.727077 5.638551 5.958997 5.404778 48 H 2.666614 3.192119 3.927453 4.234300 3.845796 31 32 33 34 35 31 C 0.000000 32 H 6.485885 0.000000 33 H 3.118420 4.162490 0.000000 34 H 4.435591 5.020108 4.971529 0.000000 35 H 2.833864 7.123859 4.783826 3.479599 0.000000 36 H 7.858932 8.741181 8.550650 5.223977 5.207010 37 H 9.149366 8.377516 9.278950 5.637164 6.817712 38 H 11.045744 9.127335 10.908440 7.027145 8.943018 39 H 9.445599 7.402173 9.505397 5.022511 8.084622 40 H 7.129634 6.475854 7.585943 2.757318 5.630154 41 H 3.369531 5.288584 4.240765 3.171405 4.523045 42 H 3.390734 8.002106 4.862010 6.933425 6.065334 43 H 2.136356 8.015613 4.126202 6.557514 4.577489 44 H 2.809096 5.155181 2.682105 3.643059 2.561366 45 H 4.107628 4.597731 3.789304 2.556659 3.021119 46 H 4.247832 7.419811 6.259202 2.651605 3.062893 47 H 4.427760 8.597277 6.840036 3.881778 2.513497 48 H 3.064318 7.889440 5.744997 3.746691 2.475770 36 37 38 39 40 36 H 0.000000 37 H 2.312865 0.000000 38 H 4.712843 2.457188 0.000000 39 H 6.302140 4.959649 4.305822 0.000000 40 H 4.763131 4.300683 4.958828 2.472909 0.000000 41 H 8.210928 8.808441 10.092387 7.334073 5.433694 42 H 11.095616 12.250396 13.925612 11.576171 9.491739 43 H 9.731316 11.175117 13.144403 11.548652 9.238897 44 H 6.034509 7.109553 9.064484 8.308923 6.115125 45 H 4.830500 5.527234 7.346042 6.681091 4.607100 46 H 5.808963 6.878073 8.454567 6.377227 4.041247 47 H 5.372684 6.965343 8.864407 7.543121 5.155856 48 H 6.703278 8.112589 9.924790 8.087700 5.702731 41 42 43 44 45 41 H 0.000000 42 H 4.291289 0.000000 43 H 4.953930 2.522943 0.000000 44 H 4.477062 5.989582 4.533646 0.000000 45 H 4.567110 7.200579 6.087147 1.772236 0.000000 46 H 3.494829 6.393027 6.056471 4.767277 4.408128 47 H 4.896581 6.872469 5.984037 4.909723 4.823196 48 H 3.556774 5.130745 4.542090 4.415796 4.737551 46 47 48 46 H 0.000000 47 H 1.775401 0.000000 48 H 1.774650 1.771091 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2295882 0.0722157 0.0655256 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2350973200 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-53453.chk" B after Tr= -0.000019 -0.000005 0.000009 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40649283. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 2037. Iteration 1 A*A^-1 deviation from orthogonality is 2.74D-15 for 2863 2403. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 2037. Iteration 1 A^-1*A deviation from orthogonality is 2.71D-15 for 2863 2403. Error on total polarization charges = 0.00935 SCF Done: E(RAPF) = -1794.20712089 A.U. after 4 cycles NFock= 4 Conv=0.36D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000093 0.000000264 0.000000006 2 9 0.000000296 0.000000785 0.000000472 3 9 -0.000000014 0.000000703 0.000000071 4 8 -0.000000029 0.000000054 -0.000000135 5 7 0.000000402 0.000000094 0.000000400 6 7 0.000000434 -0.000000391 0.000000443 7 7 0.000000395 -0.000000108 0.000000562 8 7 -0.000000238 -0.000000009 -0.000000169 9 7 -0.000000469 -0.000001645 -0.000000887 10 6 0.000000448 -0.000000553 0.000000585 11 6 0.000000468 0.000000029 0.000000664 12 6 0.000000317 0.000000028 0.000000315 13 6 0.000000124 0.000000410 0.000000130 14 6 -0.000000019 0.000000365 0.000000028 15 6 -0.000000256 0.000000596 -0.000000192 16 6 -0.000000012 0.000000132 -0.000000087 17 6 -0.000000063 -0.000000070 -0.000000227 18 6 -0.000000115 -0.000000338 -0.000000129 19 6 -0.000000362 -0.000001424 -0.000000734 20 6 -0.000000215 -0.000000517 -0.000000376 21 6 -0.000000168 -0.000000756 -0.000000451 22 6 -0.000000152 -0.000001060 -0.000000551 23 6 -0.000000403 -0.000001089 -0.000000623 24 6 -0.000000440 -0.000000890 -0.000000632 25 6 -0.000000273 -0.000000656 -0.000000434 26 6 0.000000114 0.000000522 0.000000185 27 6 0.000000054 0.000000492 0.000000094 28 6 0.000000005 0.000000703 0.000000246 29 6 0.000000180 0.000000988 0.000000309 30 6 0.000000202 0.000000996 0.000000457 31 6 0.000000089 0.000000799 0.000000390 32 1 0.000000529 -0.000000616 0.000000518 33 1 0.000000569 0.000000275 0.000000763 34 1 -0.000000122 -0.000000085 0.000000019 35 1 0.000000033 0.000000642 0.000000128 36 1 -0.000000104 -0.000000211 -0.000000142 37 1 -0.000000128 -0.000000685 -0.000000267 38 1 -0.000000218 -0.000001203 -0.000000503 39 1 -0.000000432 -0.000000981 -0.000000702 40 1 -0.000000327 -0.000000478 -0.000000491 41 1 -0.000000085 0.000000342 -0.000000024 42 1 0.000000159 0.000001135 0.000000405 43 1 0.000000274 0.000001186 0.000000579 44 1 0.000000335 0.000000295 0.000000451 45 1 0.000000221 -0.000000008 0.000000328 46 1 -0.000000337 0.000000460 -0.000000344 47 1 -0.000000339 0.000000684 -0.000000296 48 1 -0.000000234 0.000000794 -0.000000153 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001645 RMS 0.000000498 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000139 RMS 0.000000036 Search for a local minimum. Step number 53 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 53 DE= -9.55D-12 DEPred=-1.01D-11 R= 9.46D-01 Trust test= 9.46D-01 RLast= 7.62D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 -1 0 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 ITU= 0 0 -1 -1 0 0 0 -1 0 0 -1 0 0 0 0 0 0 0 0 0 ITU= 1 0 0 1 1 -1 1 -1 1 -1 -1 1 0 Eigenvalues --- 0.00213 0.00263 0.00299 0.00395 0.00480 Eigenvalues --- 0.00808 0.00944 0.01276 0.01425 0.01632 Eigenvalues --- 0.01794 0.01917 0.02047 0.02067 0.02076 Eigenvalues --- 0.02129 0.02141 0.02157 0.02175 0.02185 Eigenvalues --- 0.02193 0.02202 0.02212 0.02228 0.02233 Eigenvalues --- 0.02244 0.02255 0.02272 0.02302 0.02411 Eigenvalues --- 0.02455 0.02492 0.03110 0.04571 0.04676 Eigenvalues --- 0.04878 0.05095 0.05474 0.05554 0.05581 Eigenvalues --- 0.05796 0.06029 0.06111 0.06690 0.07164 Eigenvalues --- 0.07379 0.08471 0.08612 0.09835 0.12552 Eigenvalues --- 0.15019 0.15473 0.15825 0.15912 0.15943 Eigenvalues --- 0.15996 0.16000 0.16002 0.16008 0.16017 Eigenvalues --- 0.16021 0.16127 0.16138 0.16858 0.18537 Eigenvalues --- 0.19056 0.19235 0.20613 0.21990 0.22043 Eigenvalues --- 0.22289 0.22843 0.22956 0.23344 0.23750 Eigenvalues --- 0.23992 0.24604 0.24678 0.24788 0.24964 Eigenvalues --- 0.25057 0.25144 0.25815 0.26143 0.26666 Eigenvalues --- 0.27203 0.28208 0.29366 0.29482 0.30954 Eigenvalues --- 0.32101 0.33574 0.34450 0.34485 0.34530 Eigenvalues --- 0.34630 0.34686 0.34808 0.34883 0.35346 Eigenvalues --- 0.35415 0.35445 0.35461 0.35494 0.35539 Eigenvalues --- 0.35689 0.35947 0.35972 0.36407 0.36925 Eigenvalues --- 0.39435 0.40649 0.41026 0.41945 0.42314 Eigenvalues --- 0.42869 0.43922 0.45359 0.45618 0.46563 Eigenvalues --- 0.46742 0.46811 0.46999 0.47492 0.47532 Eigenvalues --- 0.47971 0.48572 0.49220 0.51042 0.51518 Eigenvalues --- 0.52282 0.53657 0.54122 0.56090 0.59199 Eigenvalues --- 0.63608 0.67601 1.26263 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 53 52 51 50 49 48 47 46 45 44 RFO step: Lambda=-2.11182209D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.13389542D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002066 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28399 0.00000 0.00000 0.00000 0.00000 3.28399 R2 3.24078 0.00000 0.00000 0.00000 0.00000 3.24078 R3 2.56039 -0.00000 0.00000 0.00000 0.00000 2.56039 R4 2.54003 0.00000 0.00000 0.00000 0.00000 2.54003 R5 2.65202 0.00000 0.00000 -0.00000 -0.00000 2.65202 R6 1.84701 0.00000 0.00000 0.00000 0.00000 1.84701 R7 2.55187 0.00000 0.00000 0.00000 0.00000 2.55187 R8 2.54376 -0.00000 0.00000 -0.00000 -0.00000 2.54375 R9 2.73198 -0.00000 0.00000 -0.00000 -0.00000 2.73198 R10 2.49770 -0.00000 0.00000 -0.00000 -0.00000 2.49770 R11 2.56659 0.00000 0.00000 0.00000 0.00000 2.56659 R12 2.49785 -0.00000 0.00000 -0.00000 -0.00000 2.49785 R13 2.46561 -0.00000 0.00000 -0.00000 -0.00000 2.46561 R14 2.60519 -0.00000 0.00000 -0.00000 -0.00000 2.60519 R15 2.19787 -0.00000 0.00000 -0.00000 -0.00000 2.19787 R16 2.04441 0.00000 0.00000 0.00000 0.00000 2.04441 R17 2.04293 -0.00000 0.00000 -0.00000 -0.00000 2.04293 R18 2.93706 -0.00000 0.00000 -0.00000 -0.00000 2.93706 R19 2.06209 0.00000 0.00000 0.00000 0.00000 2.06209 R20 2.06233 0.00000 0.00000 0.00000 0.00000 2.06233 R21 2.95973 0.00000 0.00000 0.00000 0.00000 2.95973 R22 2.88182 0.00000 0.00000 -0.00000 -0.00000 2.88182 R23 2.89967 -0.00000 0.00000 -0.00000 -0.00000 2.89967 R24 2.84265 0.00000 0.00000 -0.00000 -0.00000 2.84265 R25 2.06638 0.00000 0.00000 0.00000 0.00000 2.06638 R26 2.06435 -0.00000 0.00000 -0.00000 -0.00000 2.06435 R27 2.06555 0.00000 0.00000 0.00000 0.00000 2.06555 R28 2.06492 0.00000 0.00000 0.00000 0.00000 2.06492 R29 2.59246 -0.00000 0.00000 -0.00000 -0.00000 2.59246 R30 2.04197 0.00000 0.00000 0.00000 0.00000 2.04197 R31 2.77702 -0.00000 0.00000 -0.00000 -0.00000 2.77702 R32 2.70086 0.00000 0.00000 0.00000 0.00000 2.70086 R33 2.65142 -0.00000 0.00000 -0.00000 -0.00000 2.65142 R34 2.65026 -0.00000 0.00000 -0.00000 -0.00000 2.65026 R35 2.61765 -0.00000 0.00000 0.00000 0.00000 2.61765 R36 2.05050 0.00000 0.00000 0.00000 0.00000 2.05050 R37 2.65080 -0.00000 0.00000 -0.00000 -0.00000 2.65080 R38 2.04971 0.00000 0.00000 0.00000 0.00000 2.04971 R39 2.64891 -0.00000 0.00000 0.00000 0.00000 2.64891 R40 2.61958 -0.00000 0.00000 -0.00000 -0.00000 2.61958 R41 2.04993 -0.00000 0.00000 -0.00000 -0.00000 2.04993 R42 2.04882 0.00000 0.00000 0.00000 0.00000 2.04882 R43 2.63789 0.00000 0.00000 0.00000 0.00000 2.63789 R44 2.63943 0.00000 0.00000 -0.00000 -0.00000 2.63943 R45 2.62049 -0.00000 0.00000 -0.00000 -0.00000 2.62049 R46 2.04610 -0.00000 0.00000 -0.00000 -0.00000 2.04610 R47 2.61997 0.00000 0.00000 0.00000 0.00000 2.61997 R48 2.62934 0.00000 0.00000 0.00000 0.00000 2.62934 R49 2.04877 0.00000 0.00000 -0.00000 -0.00000 2.04877 R50 2.61846 0.00000 0.00000 0.00000 0.00000 2.61846 R51 2.04931 0.00000 0.00000 0.00000 0.00000 2.04931 A1 1.56409 -0.00000 0.00000 -0.00000 -0.00000 1.56409 A2 1.85758 -0.00000 0.00000 -0.00000 -0.00000 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0.00000 0.00000 -0.00000 -0.00000 0.00008 D104 3.14111 -0.00000 0.00000 -0.00000 -0.00000 3.14111 D105 -0.01083 -0.00000 0.00000 0.00000 0.00000 -0.01083 D106 3.12856 -0.00000 0.00000 0.00000 0.00000 3.12856 D107 -3.13886 -0.00000 0.00000 0.00000 0.00000 -3.13885 D108 0.00054 -0.00000 0.00000 0.00000 0.00000 0.00054 D109 3.14109 -0.00000 0.00000 -0.00000 -0.00000 3.14109 D110 -0.00063 -0.00000 0.00000 0.00000 0.00000 -0.00063 D111 0.00006 0.00000 0.00000 -0.00000 -0.00000 0.00006 D112 3.14153 0.00000 0.00000 0.00000 0.00000 3.14153 D113 -3.14116 0.00000 0.00000 0.00000 0.00000 -3.14116 D114 0.00016 0.00000 0.00000 0.00000 0.00000 0.00016 D115 0.00055 -0.00000 0.00000 0.00000 0.00000 0.00055 D116 -3.14131 -0.00000 0.00000 0.00000 0.00000 -3.14131 D117 0.00006 0.00000 0.00000 0.00000 0.00000 0.00006 D118 -3.14080 0.00000 0.00000 -0.00000 -0.00000 -3.14080 D119 -3.14126 0.00000 0.00000 -0.00000 -0.00000 -3.14126 D120 0.00106 0.00000 0.00000 -0.00000 -0.00000 0.00106 D121 3.13882 -0.00000 0.00000 -0.00000 -0.00000 3.13882 D122 -0.00061 -0.00000 0.00000 -0.00000 -0.00000 -0.00061 D123 -0.00349 -0.00000 0.00000 -0.00000 -0.00000 -0.00349 D124 3.14026 0.00000 0.00000 -0.00000 -0.00000 3.14026 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000125 0.000006 NO RMS Displacement 0.000021 0.000004 NO Predicted change in Energy=-8.190523D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965002 7.977808 6.696178 2 9 0 -2.000555 10.814030 2.790447 3 9 0 2.384595 9.355882 -0.047432 4 8 0 1.084289 8.430108 4.473324 5 7 0 1.112230 11.209734 5.093614 6 7 0 2.117111 10.937279 5.953581 7 7 0 2.694585 12.634687 4.573023 8 7 0 -0.488042 7.380426 6.491698 9 7 0 3.764717 4.202456 11.976113 10 6 0 3.038849 11.816509 5.600996 11 6 0 1.474406 12.219257 4.280183 12 6 0 -0.110569 10.438698 5.111383 13 6 0 -0.053996 9.196425 4.179093 14 6 0 -1.351648 8.342113 4.377330 15 6 0 -1.365899 7.116374 3.454368 16 6 0 -1.473548 7.894169 5.808170 17 6 0 -2.183207 7.277924 8.052647 18 6 0 -0.863213 7.031636 7.771602 19 6 0 2.980863 4.684895 11.265099 20 6 0 0.124512 6.436283 8.682369 21 6 0 -0.109832 6.366584 10.063976 22 6 0 0.820469 5.791121 10.913782 23 6 0 2.016709 5.277015 10.391876 24 6 0 2.266416 5.348563 9.014408 25 6 0 1.326435 5.923412 8.173219 26 6 0 0.067776 9.647529 2.727445 27 6 0 1.184460 9.289985 1.969985 28 6 0 1.297015 9.716452 0.655299 29 6 0 0.330567 10.498861 0.042114 30 6 0 -0.788111 10.862854 0.785098 31 6 0 -0.898398 10.436317 2.098822 32 1 0 3.991811 11.872401 6.110065 33 1 0 0.826361 12.616685 3.511548 34 1 0 0.907649 7.989445 5.327673 35 1 0 -2.211409 8.975224 4.141364 36 1 0 -2.733400 7.070029 8.959114 37 1 0 -1.019815 6.780996 10.485382 38 1 0 0.631584 5.744551 11.980856 39 1 0 3.191745 4.951478 8.610883 40 1 0 1.515244 5.972317 7.106716 41 1 0 1.959311 8.679505 2.416376 42 1 0 0.452553 10.813422 -0.988216 43 1 0 -1.576570 11.472908 0.358253 44 1 0 -0.940314 11.089419 4.830620 45 1 0 -0.256496 10.114572 6.143207 46 1 0 -0.483917 6.497373 3.634079 47 1 0 -2.259244 6.513436 3.636407 48 1 0 -1.368436 7.423864 2.405819 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.922301 0.000000 3 F 8.717427 5.423033 0.000000 4 O 4.641380 4.246342 4.794276 0.000000 5 N 5.444022 3.892375 5.611242 2.848133 0.000000 6 N 5.927714 5.193821 6.211644 3.089302 1.350393 7 N 7.630545 5.341976 5.674087 4.503495 2.192111 8 N 2.556170 5.270350 7.410444 2.765482 4.379396 9 N 9.349873 12.701485 13.154017 9.019400 10.173811 10 C 7.209804 5.856598 6.195762 4.069356 2.082660 11 C 6.598125 4.033525 5.268359 3.814071 1.346097 12 C 4.088440 3.016565 5.831956 2.422651 1.445700 13 C 4.036669 2.886880 4.882178 1.403391 2.499969 14 C 2.848277 3.008264 5.879265 2.439416 3.847988 15 C 3.715983 3.810018 5.598589 2.961012 5.058048 16 C 1.737811 4.232018 7.163096 2.934549 4.264952 17 C 1.714949 6.342567 9.528589 4.981528 5.922408 18 C 2.543481 6.357040 8.779958 4.077638 5.341395 19 C 8.189726 11.584495 12.253448 7.984473 9.173469 20 C 3.983259 7.641683 9.478474 4.755268 6.053147 21 C 4.700011 8.732630 10.835065 6.077784 7.046563 22 C 6.074502 9.958733 11.631949 6.965154 7.957441 23 C 6.765346 10.226371 11.213904 6.770573 8.005425 24 C 6.297210 9.317513 9.909062 5.613804 7.145495 25 C 4.981830 7.997578 8.971101 4.475644 6.121688 26 C 5.266550 2.375434 3.626658 2.358709 3.021609 27 C 6.424698 3.624940 2.348326 2.648798 3.667112 28 C 7.594727 4.078909 1.344125 4.034507 4.686435 29 C 7.841750 3.617567 2.352329 4.948076 5.160813 30 C 6.928435 2.343892 3.609727 4.798661 4.721751 31 C 5.608101 1.354903 4.068389 3.687030 3.689116 32 H 7.994287 6.931700 6.843301 4.793953 3.124786 33 H 6.784945 3.429432 5.072205 4.303367 2.136391 34 H 4.107355 4.782619 5.739361 0.977393 3.235259 35 H 2.844260 2.291428 6.230101 3.356930 4.116599 36 H 2.449200 7.253072 10.608339 6.045402 6.846030 37 H 4.424271 8.742953 11.364867 6.579640 7.295924 38 H 6.771314 10.820877 12.680476 7.986251 8.805303 39 H 7.122520 9.757406 9.747650 5.801865 7.474044 40 H 4.925763 7.377886 7.961540 3.627839 5.625437 41 H 6.561855 4.514052 2.590116 2.249199 3.779843 42 H 8.875263 4.505112 2.596590 5.992302 6.130325 43 H 7.369719 2.555279 4.509679 5.768242 5.451839 44 H 4.154731 2.315654 6.152687 3.361341 2.072818 45 H 3.493929 3.843434 6.773107 2.724635 2.043144 46 H 4.209979 4.652466 5.472929 2.626608 5.185005 47 H 3.464777 4.390635 6.573842 3.943764 5.962005 48 H 4.611188 3.469977 4.882251 3.361988 5.264101 6 7 8 9 10 6 N 0.000000 7 N 2.262876 0.000000 8 N 4.441576 6.435657 0.000000 9 N 9.183864 11.271798 7.633103 0.000000 10 C 1.321727 1.358182 5.736823 9.957048 0.000000 11 C 2.203814 1.321808 5.670651 11.346452 2.086681 12 C 2.433195 3.602927 3.376504 10.051521 3.472307 13 C 3.300468 4.419448 2.972270 10.015778 4.295619 14 C 4.609962 5.902244 2.478146 10.052635 5.731078 15 C 5.742538 6.941952 3.172653 10.365051 6.789778 16 C 4.708981 6.432063 1.304747 8.894475 5.982425 17 C 6.024093 8.037136 2.306655 7.760792 7.340247 18 C 5.238471 7.367700 1.378609 6.862937 6.544664 19 C 8.249278 10.395432 6.487260 1.163064 9.107433 20 C 5.628118 7.868431 2.462858 5.393499 6.850917 21 C 6.538034 8.792294 3.732572 4.832375 7.715833 22 C 7.264147 9.515878 4.877799 3.510128 8.333800 23 C 7.193548 9.404993 5.090138 2.592299 8.170819 24 C 6.373751 8.543818 4.252008 3.511433 7.354071 25 C 5.539931 7.737859 2.871016 4.834140 6.654119 26 C 4.033755 4.385133 4.429254 11.351390 4.667873 27 C 4.410494 4.499257 5.185515 11.517955 4.796491 28 C 5.498615 5.081128 6.535059 12.831778 5.648375 29 C 6.191073 5.538905 7.210540 13.923306 6.322354 30 C 5.929508 5.442145 6.691982 13.795940 6.224785 31 C 4.919698 4.885083 5.366957 12.576429 5.447208 32 H 2.100819 2.150900 6.355515 9.658683 1.081856 33 H 3.232641 2.148794 6.166633 12.291544 3.146614 34 H 3.247197 5.033975 1.916719 8.167367 4.388979 35 H 5.086244 6.135697 3.322265 10.948821 6.145619 36 H 6.893208 8.925594 3.350540 7.716915 8.192978 37 H 6.903059 9.111446 4.073280 5.635858 8.104713 38 H 8.093162 10.325015 5.836138 3.492077 9.130510 39 H 6.636709 8.693858 4.891990 3.494868 7.497429 40 H 5.132525 7.224792 2.524713 5.648324 6.224399 41 H 4.199317 4.564561 4.928021 10.709436 4.598695 42 H 7.139652 6.266665 8.283676 14.924782 7.149323 43 H 6.725910 6.112019 7.453351 14.709299 6.993318 44 H 3.260680 3.958118 4.089054 10.982971 4.117751 45 H 2.519289 4.186327 2.765974 9.227462 3.748317 46 H 5.644308 6.975035 2.990951 9.638832 6.676216 47 H 6.640193 7.930156 3.470088 10.544166 7.749321 48 H 6.089314 6.953962 4.179879 11.327721 6.994901 11 12 13 14 15 11 C 0.000000 12 C 2.524565 0.000000 13 C 3.388767 1.554223 0.000000 14 C 4.798777 2.544559 1.566221 0.000000 15 C 5.898196 3.919106 2.563772 1.534438 0.000000 16 C 5.452666 2.969488 2.522874 1.504266 2.481318 17 C 7.212932 4.789296 4.818569 3.915603 4.673143 18 C 6.675768 4.387632 4.271682 3.671104 4.347228 19 C 10.383885 8.973929 8.931727 8.921169 9.263582 20 C 7.392175 5.369035 5.284860 4.934025 5.478672 21 C 8.379490 6.411731 6.530159 6.146769 6.769551 22 C 9.260303 7.492306 7.597159 7.345125 7.885390 23 C 9.265075 7.684523 7.632055 7.544231 7.934375 24 C 8.381325 6.840551 6.600805 6.599562 6.872621 25 C 7.403735 5.641599 5.345208 5.237464 5.562318 26 C 3.317135 2.518118 1.524993 2.537912 2.998431 27 C 3.741886 3.586785 2.534302 3.622929 3.665011 28 C 4.408546 4.728596 3.809564 4.770507 4.656855 29 C 4.714801 5.088783 4.354173 5.125964 5.095359 30 C 4.378861 4.399514 3.851638 4.424459 4.636265 31 C 3.683396 3.113874 2.564737 3.127735 3.616364 32 H 3.131471 4.458968 5.220925 6.634596 7.640522 33 H 1.081069 2.860234 3.594277 4.874964 5.921376 34 H 4.394287 2.661276 1.923745 2.476277 3.072547 35 H 4.912051 2.737923 2.169051 1.093480 2.154570 36 H 8.130964 5.747365 5.877871 4.951786 5.672252 37 H 8.619763 6.563945 6.821758 6.313121 7.047511 38 H 10.096164 8.353171 8.558794 8.276119 8.864132 39 H 8.632776 7.298038 6.942274 7.075436 7.214468 40 H 6.856764 5.154918 4.629078 4.613519 4.790564 41 H 4.029733 3.826517 2.725396 3.862852 3.818092 42 H 5.547664 6.136989 5.438046 6.176697 6.059000 43 H 5.024641 5.080452 4.701002 5.099553 5.348803 44 H 2.722202 1.091211 2.189401 2.814669 4.226143 45 H 3.300997 1.091336 2.177555 2.731171 4.177299 46 H 6.082141 4.225620 2.786890 2.169896 1.092406 47 H 6.849158 4.711692 3.515118 2.171809 1.093040 48 H 5.881392 4.241643 2.830940 2.174930 1.092708 16 17 18 19 20 16 C 0.000000 17 C 2.433321 0.000000 18 C 2.229695 1.371871 0.000000 19 C 7.740755 6.611449 5.699879 0.000000 20 C 3.597256 2.535838 1.469538 4.230436 0.000000 21 C 4.722830 3.029005 2.502969 3.717952 1.403073 22 C 5.979348 4.406671 3.774514 2.452439 2.424829 23 C 6.327855 5.207199 4.270653 1.429236 2.801201 24 C 5.545034 4.944346 3.764555 2.452855 2.425106 25 C 4.161400 3.763885 2.486768 3.718974 1.402459 26 C 3.865336 6.248178 5.757878 10.295889 6.765829 27 C 4.872882 7.237980 6.553768 10.527728 7.370429 28 C 6.127709 8.531068 7.906743 11.862535 8.750321 29 C 6.579259 8.992338 8.555217 12.914397 9.549922 30 C 5.874877 8.222852 7.968383 12.735884 9.099138 31 C 4.533496 6.861066 6.616157 11.495571 7.771082 32 H 6.766656 7.938117 7.054430 8.902620 7.150115 33 H 5.732907 7.627677 7.224645 11.299236 8.088718 34 H 2.431061 4.181524 3.166408 7.104315 3.778837 35 H 2.119283 4.263773 4.332874 9.803785 5.702936 36 H 3.492117 1.080562 2.215685 6.607513 2.940388 37 H 4.829217 2.742009 2.729825 4.583342 2.163138 38 H 6.866913 5.070020 4.648529 2.674750 3.408171 39 H 6.187050 5.883374 4.634019 2.675892 3.408471 40 H 3.783202 4.034593 2.687245 4.593216 2.152228 41 H 4.889330 7.133894 6.273800 9.762190 6.903710 42 H 7.643478 10.059035 9.631591 13.931794 10.620130 43 H 6.520704 8.784623 8.671305 13.631089 9.876851 44 H 3.383722 5.143320 5.012078 9.889189 6.133637 45 H 2.554146 3.924889 3.538965 8.136071 4.485791 46 H 2.767143 4.797978 4.189082 8.574511 5.085190 47 H 2.690779 4.482566 4.395142 9.433940 5.581217 48 H 3.436310 5.707173 5.403770 10.242323 6.526813 21 22 23 24 25 21 C 0.000000 22 C 1.385203 0.000000 23 C 2.411816 1.402741 0.000000 24 C 2.790074 2.427806 1.401745 0.000000 25 C 2.415414 2.790016 2.411793 1.386223 0.000000 26 C 8.038709 9.080449 9.035665 7.927234 6.716378 27 C 8.702538 9.610727 9.366153 8.144283 7.059327 28 C 10.085834 10.994171 10.725087 9.481186 8.420638 29 C 10.849303 11.857318 11.714449 10.524977 9.383036 30 C 10.333155 11.441165 11.461187 10.366248 9.135302 31 C 8.979324 10.111176 10.192694 9.150226 7.887618 32 H 7.922811 8.373476 8.107655 7.346609 6.837494 33 H 9.103546 10.068836 10.130479 9.229346 8.171975 34 H 5.108964 6.003737 5.850936 4.734187 3.541329 35 H 6.804334 8.074432 8.403727 7.546532 6.171366 36 H 2.932348 4.252801 5.275532 5.288162 4.291226 37 H 1.085076 2.133079 3.389864 3.874911 3.403885 38 H 2.147336 1.084662 2.159171 3.410175 3.874649 39 H 3.874844 3.410468 2.158383 1.084778 2.148391 40 H 3.397309 3.874184 3.395171 2.143039 1.084191 41 H 8.253287 9.046858 8.671150 7.397534 6.413878 42 H 11.926508 12.923483 12.751661 11.541545 10.421505 43 H 11.064670 12.224880 12.327787 11.278527 10.014891 44 H 7.098091 8.256948 8.570624 7.793884 6.557344 45 H 5.425989 6.527670 6.827928 6.109314 4.918582 46 H 6.442098 7.429287 7.308230 6.150776 4.920427 47 H 6.779025 7.935148 8.090048 7.124705 5.812735 48 H 7.832579 8.935469 8.935618 7.822562 6.540382 26 27 28 29 30 26 C 0.000000 27 C 1.395911 0.000000 28 C 2.410304 1.386701 0.000000 29 C 2.829280 2.430473 1.386428 0.000000 30 C 2.445868 2.787276 2.383030 1.391386 0.000000 31 C 1.396727 2.380961 2.724299 2.396730 1.385629 32 H 5.638282 5.629419 6.454805 7.218819 7.226487 33 H 3.163251 3.683963 4.097685 4.094870 3.621598 34 H 3.196219 3.611385 4.996522 5.879398 5.636228 35 H 2.765112 4.043004 5.001110 5.058355 4.105295 36 H 7.302314 8.314190 9.602142 10.032829 9.218688 37 H 8.341789 9.146904 10.517373 11.167269 10.526669 38 H 10.058665 10.634535 12.020276 12.854090 12.391835 39 H 8.150271 8.182504 9.465004 10.601113 10.584259 40 H 5.897488 6.123917 7.462369 8.473586 8.317791 41 H 2.147496 1.082750 2.148322 3.405875 3.869937 42 H 3.913246 3.406977 2.148860 1.084163 2.164793 43 H 3.413056 3.871190 3.380956 2.164689 1.084449 44 H 2.742013 3.991974 4.931935 4.989357 4.054719 45 H 3.462761 4.491334 5.717432 6.141308 5.436164 46 H 3.324129 3.653953 4.733637 5.438520 5.221748 47 H 4.007964 4.727080 5.638554 5.958999 5.404779 48 H 2.666615 3.192121 3.927455 4.234302 3.845799 31 32 33 34 35 31 C 0.000000 32 H 6.485874 0.000000 33 H 3.118428 4.162490 0.000000 34 H 4.435591 5.020114 4.971546 0.000000 35 H 2.833861 7.123859 4.783822 3.479599 0.000000 36 H 7.858927 8.741186 8.550630 5.223976 5.207011 37 H 9.149345 8.377483 9.278901 5.637147 6.817704 38 H 11.045729 9.127315 10.908408 7.027134 8.943014 39 H 9.445617 7.402255 9.505455 5.022530 8.084628 40 H 7.129655 6.475932 7.586002 2.757349 5.630160 41 H 3.369531 5.288571 4.240798 3.171407 4.523045 42 H 3.390734 8.002085 4.862033 6.933426 6.065332 43 H 2.136356 8.015597 4.126205 6.557514 4.577486 44 H 2.809096 5.155181 2.682095 3.643058 2.561363 45 H 4.107629 4.597736 3.789298 2.556657 3.021122 46 H 4.247834 7.419810 6.259220 2.651603 3.062893 47 H 4.427761 8.597278 6.840044 3.881777 2.513497 48 H 3.064320 7.889434 5.745012 3.746688 2.475770 36 37 38 39 40 36 H 0.000000 37 H 2.312878 0.000000 38 H 4.712848 2.457190 0.000000 39 H 6.302131 4.959649 4.305822 0.000000 40 H 4.763121 4.300682 4.958828 2.472910 0.000000 41 H 8.210930 8.808427 10.092378 7.334098 5.433723 42 H 11.095614 12.250378 13.925599 11.576193 9.491761 43 H 9.731311 11.175095 13.144387 11.548670 9.238916 44 H 6.034494 7.109512 9.064456 8.308948 6.115155 45 H 4.830490 5.527193 7.346013 6.681117 4.607135 46 H 5.808968 6.878080 8.454571 6.377214 4.041230 47 H 5.372693 6.965359 8.864418 7.543103 5.155833 48 H 6.703283 8.112592 9.924793 8.087692 5.702722 41 42 43 44 45 41 H 0.000000 42 H 4.291289 0.000000 43 H 4.953930 2.522943 0.000000 44 H 4.477062 5.989583 4.533647 0.000000 45 H 4.567110 7.200579 6.087148 1.772236 0.000000 46 H 3.494834 6.393032 6.056474 4.767274 4.408127 47 H 4.896584 6.872470 5.984037 4.909719 4.823197 48 H 3.556775 5.130748 4.542093 4.415795 4.737552 46 47 48 46 H 0.000000 47 H 1.775401 0.000000 48 H 1.774650 1.771091 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2295883 0.0722156 0.0655257 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2348995508 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-53453.chk" B after Tr= 0.000017 0.000005 -0.000008 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40649283. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 2216. Iteration 1 A*A^-1 deviation from orthogonality is 3.33D-15 for 2995 942. Iteration 1 A^-1*A deviation from unit magnitude is 4.11D-15 for 381. Iteration 1 A^-1*A deviation from orthogonality is 2.65D-15 for 2971 2793. Error on total polarization charges = 0.00935 SCF Done: E(RAPF) = -1794.20712089 A.U. after 3 cycles NFock= 3 Conv=0.79D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000019 0.000000207 0.000000043 2 9 0.000000237 0.000000828 0.000000448 3 9 -0.000000023 0.000000687 0.000000098 4 8 -0.000000033 0.000000081 -0.000000061 5 7 0.000000355 -0.000000165 0.000000597 6 7 0.000000267 -0.000000241 0.000000327 7 7 0.000000732 -0.000000158 0.000000697 8 7 -0.000000073 -0.000000073 -0.000000271 9 7 -0.000000410 -0.000001675 -0.000000833 10 6 0.000000437 -0.000000405 0.000000497 11 6 0.000000453 -0.000000012 0.000000626 12 6 0.000000327 0.000000210 0.000000346 13 6 0.000000036 0.000000260 0.000000148 14 6 -0.000000075 0.000000382 0.000000000 15 6 -0.000000274 0.000000635 -0.000000199 16 6 -0.000000148 0.000000217 -0.000000024 17 6 -0.000000176 -0.000000088 -0.000000153 18 6 -0.000000181 -0.000000198 -0.000000260 19 6 -0.000000624 -0.000001261 -0.000000970 20 6 -0.000000208 -0.000000549 -0.000000420 21 6 -0.000000181 -0.000000795 -0.000000247 22 6 -0.000000150 -0.000001107 -0.000000538 23 6 -0.000000209 -0.000001196 -0.000000540 24 6 -0.000000345 -0.000000921 -0.000000440 25 6 -0.000000242 -0.000000625 -0.000000524 26 6 0.000000105 0.000000519 0.000000206 27 6 -0.000000006 0.000000493 0.000000154 28 6 0.000000031 0.000000755 0.000000129 29 6 0.000000140 0.000000956 0.000000380 30 6 0.000000194 0.000000990 0.000000501 31 6 0.000000207 0.000000780 0.000000303 32 1 0.000000475 -0.000000634 0.000000494 33 1 0.000000509 0.000000306 0.000000679 34 1 -0.000000060 -0.000000067 -0.000000111 35 1 0.000000046 0.000000588 0.000000165 36 1 -0.000000142 -0.000000189 -0.000000195 37 1 -0.000000130 -0.000000733 -0.000000280 38 1 -0.000000254 -0.000001213 -0.000000544 39 1 -0.000000443 -0.000000931 -0.000000732 40 1 -0.000000305 -0.000000445 -0.000000494 41 1 -0.000000051 0.000000299 0.000000006 42 1 0.000000157 0.000001138 0.000000409 43 1 0.000000294 0.000001184 0.000000571 44 1 0.000000355 0.000000290 0.000000540 45 1 0.000000247 -0.000000038 0.000000272 46 1 -0.000000323 0.000000441 -0.000000337 47 1 -0.000000321 0.000000693 -0.000000299 48 1 -0.000000237 0.000000780 -0.000000160 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001675 RMS 0.000000498 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000300 RMS 0.000000046 Search for a local minimum. Step number 54 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 54 DE= 3.18D-12 DEPred=-8.19D-12 R=-3.89D-01 Trust test=-3.89D-01 RLast= 6.95D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 -1 -1 0 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 ITU= -1 0 0 -1 -1 0 0 0 -1 0 0 -1 0 0 0 0 0 0 0 0 ITU= 0 1 0 0 1 1 -1 1 -1 1 -1 -1 1 0 Eigenvalues --- 0.00211 0.00249 0.00310 0.00388 0.00543 Eigenvalues --- 0.00798 0.00937 0.01253 0.01433 0.01632 Eigenvalues --- 0.01794 0.01916 0.02046 0.02067 0.02076 Eigenvalues --- 0.02129 0.02139 0.02157 0.02175 0.02185 Eigenvalues --- 0.02193 0.02202 0.02212 0.02228 0.02233 Eigenvalues --- 0.02244 0.02255 0.02273 0.02300 0.02409 Eigenvalues --- 0.02455 0.02490 0.03112 0.04556 0.04682 Eigenvalues --- 0.04879 0.05090 0.05477 0.05549 0.05580 Eigenvalues --- 0.05848 0.06005 0.06107 0.06689 0.07188 Eigenvalues --- 0.07375 0.08467 0.08572 0.09829 0.12562 Eigenvalues --- 0.15060 0.15496 0.15755 0.15902 0.15943 Eigenvalues --- 0.15995 0.16001 0.16002 0.16008 0.16018 Eigenvalues --- 0.16021 0.16123 0.16148 0.16872 0.18437 Eigenvalues --- 0.18982 0.19242 0.20653 0.21984 0.22036 Eigenvalues --- 0.22111 0.22795 0.22965 0.23359 0.23758 Eigenvalues --- 0.23989 0.24586 0.24677 0.24790 0.24966 Eigenvalues --- 0.25060 0.25141 0.25818 0.26109 0.26688 Eigenvalues --- 0.27215 0.28225 0.29369 0.29525 0.30963 Eigenvalues --- 0.32100 0.33573 0.34450 0.34484 0.34528 Eigenvalues --- 0.34608 0.34687 0.34813 0.34899 0.35347 Eigenvalues --- 0.35414 0.35441 0.35459 0.35496 0.35542 Eigenvalues --- 0.35691 0.35962 0.35974 0.36401 0.36861 Eigenvalues --- 0.39424 0.40633 0.40927 0.41880 0.42320 Eigenvalues --- 0.42860 0.43853 0.45344 0.45603 0.46580 Eigenvalues --- 0.46732 0.46803 0.46973 0.47497 0.47532 Eigenvalues --- 0.47969 0.48537 0.49286 0.50952 0.51427 Eigenvalues --- 0.52217 0.53640 0.54117 0.56108 0.59211 Eigenvalues --- 0.63739 0.67608 1.26217 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 54 53 52 51 50 49 48 47 46 45 RFO step: Lambda=-4.03700496D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.11015418D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002847 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28399 -0.00000 0.00000 -0.00000 -0.00000 3.28399 R2 3.24078 -0.00000 0.00000 -0.00000 -0.00000 3.24078 R3 2.56039 0.00000 0.00000 -0.00000 -0.00000 2.56039 R4 2.54003 0.00000 0.00000 -0.00000 -0.00000 2.54003 R5 2.65202 0.00000 0.00000 -0.00000 -0.00000 2.65202 R6 1.84701 0.00000 0.00000 -0.00000 -0.00000 1.84701 R7 2.55187 -0.00000 0.00000 -0.00000 -0.00000 2.55187 R8 2.54375 0.00000 0.00000 0.00000 0.00000 2.54375 R9 2.73198 -0.00000 0.00000 0.00000 0.00000 2.73198 R10 2.49770 -0.00000 0.00000 0.00000 0.00000 2.49770 R11 2.56659 -0.00000 0.00000 -0.00000 -0.00000 2.56659 R12 2.49785 0.00000 0.00000 0.00000 0.00000 2.49786 R13 2.46561 -0.00000 0.00000 0.00000 0.00000 2.46561 R14 2.60519 0.00000 0.00000 0.00000 0.00000 2.60519 R15 2.19787 0.00000 0.00000 0.00000 0.00000 2.19787 R16 2.04441 -0.00000 0.00000 -0.00000 -0.00000 2.04441 R17 2.04293 0.00000 0.00000 -0.00000 -0.00000 2.04293 R18 2.93706 0.00000 0.00000 0.00000 0.00000 2.93706 R19 2.06209 -0.00000 0.00000 -0.00000 -0.00000 2.06209 R20 2.06233 -0.00000 0.00000 -0.00000 -0.00000 2.06233 R21 2.95973 0.00000 0.00000 -0.00000 -0.00000 2.95973 R22 2.88182 0.00000 0.00000 0.00000 0.00000 2.88182 R23 2.89967 -0.00000 0.00000 0.00000 0.00000 2.89967 R24 2.84265 -0.00000 0.00000 0.00000 0.00000 2.84265 R25 2.06638 -0.00000 0.00000 -0.00000 -0.00000 2.06638 R26 2.06435 0.00000 0.00000 0.00000 0.00000 2.06435 R27 2.06555 -0.00000 0.00000 -0.00000 -0.00000 2.06555 R28 2.06492 0.00000 0.00000 -0.00000 -0.00000 2.06492 R29 2.59246 0.00000 0.00000 0.00000 0.00000 2.59246 R30 2.04197 0.00000 0.00000 -0.00000 -0.00000 2.04197 R31 2.77702 0.00000 0.00000 0.00000 0.00000 2.77702 R32 2.70086 -0.00000 0.00000 -0.00000 -0.00000 2.70086 R33 2.65142 0.00000 0.00000 0.00000 0.00000 2.65142 R34 2.65026 0.00000 0.00000 0.00000 0.00000 2.65026 R35 2.61765 -0.00000 0.00000 -0.00000 -0.00000 2.61765 R36 2.05050 0.00000 0.00000 -0.00000 -0.00000 2.05050 R37 2.65080 -0.00000 0.00000 0.00000 0.00000 2.65080 R38 2.04971 -0.00000 0.00000 -0.00000 -0.00000 2.04971 R39 2.64891 -0.00000 0.00000 -0.00000 -0.00000 2.64891 R40 2.61958 0.00000 0.00000 0.00000 0.00000 2.61958 R41 2.04993 -0.00000 0.00000 -0.00000 -0.00000 2.04993 R42 2.04882 0.00000 0.00000 -0.00000 -0.00000 2.04882 R43 2.63789 -0.00000 0.00000 -0.00000 -0.00000 2.63789 R44 2.63943 0.00000 0.00000 -0.00000 -0.00000 2.63943 R45 2.62049 0.00000 0.00000 0.00000 0.00000 2.62049 R46 2.04610 0.00000 0.00000 0.00000 0.00000 2.04610 R47 2.61997 -0.00000 0.00000 -0.00000 -0.00000 2.61997 R48 2.62934 -0.00000 0.00000 0.00000 0.00000 2.62934 R49 2.04877 -0.00000 0.00000 0.00000 0.00000 2.04877 R50 2.61846 -0.00000 0.00000 -0.00000 -0.00000 2.61846 R51 2.04931 -0.00000 0.00000 -0.00000 -0.00000 2.04931 A1 1.56409 0.00000 0.00000 0.00000 0.00000 1.56409 A2 1.85758 0.00000 0.00000 0.00000 0.00000 1.85758 A3 1.91338 -0.00000 0.00000 -0.00000 -0.00000 1.91338 A4 2.11061 -0.00000 0.00000 -0.00000 -0.00000 2.11061 A5 2.25878 0.00000 0.00000 0.00000 0.00000 2.25878 A6 1.78733 0.00000 0.00000 0.00000 0.00000 1.78734 A7 1.78476 -0.00000 0.00000 0.00000 0.00000 1.78476 A8 1.96107 -0.00000 0.00000 -0.00000 -0.00000 1.96107 A9 2.01072 0.00000 0.00000 -0.00000 -0.00000 2.01072 A10 2.12132 -0.00000 0.00000 -0.00000 -0.00000 2.12132 A11 2.15113 -0.00000 0.00000 0.00000 0.00000 2.15113 A12 1.92858 0.00000 0.00000 -0.00000 -0.00000 1.92858 A13 2.14607 0.00000 0.00000 0.00000 0.00000 2.14607 A14 2.20848 -0.00000 0.00000 0.00000 0.00000 2.20848 A15 1.96939 -0.00000 0.00000 -0.00000 -0.00000 1.96939 A16 1.89858 0.00000 0.00000 0.00000 0.00000 1.89858 A17 1.85784 0.00000 0.00000 -0.00000 -0.00000 1.85784 A18 1.92835 0.00000 0.00000 0.00000 0.00000 1.92835 A19 1.91199 0.00000 0.00000 -0.00000 -0.00000 1.91199 A20 1.89515 -0.00000 0.00000 0.00000 0.00000 1.89515 A21 1.91794 -0.00000 0.00000 -0.00000 -0.00000 1.91794 A22 1.92584 -0.00000 0.00000 0.00000 0.00000 1.92584 A23 1.87165 -0.00000 0.00000 -0.00000 -0.00000 1.87165 A24 1.90699 0.00000 0.00000 0.00000 0.00000 1.90700 A25 1.91502 -0.00000 0.00000 0.00000 0.00000 1.91502 A26 1.92623 -0.00000 0.00000 -0.00000 -0.00000 1.92623 A27 1.94689 -0.00000 0.00000 0.00000 0.00000 1.94689 A28 1.92833 0.00000 0.00000 0.00000 0.00000 1.92833 A29 1.88421 0.00000 0.00000 0.00000 0.00000 1.88421 A30 1.91082 -0.00000 0.00000 -0.00000 -0.00000 1.91082 A31 1.90224 0.00000 0.00000 -0.00000 -0.00000 1.90224 A32 1.89015 -0.00000 0.00000 -0.00000 -0.00000 1.89015 A33 1.92431 -0.00000 0.00000 -0.00000 -0.00000 1.92431 A34 1.92629 0.00000 0.00000 -0.00000 -0.00000 1.92629 A35 1.93095 0.00000 0.00000 0.00000 0.00000 1.93096 A36 1.89643 -0.00000 0.00000 -0.00000 -0.00000 1.89643 A37 1.89567 -0.00000 0.00000 0.00000 0.00000 1.89567 A38 1.88930 -0.00000 0.00000 -0.00000 -0.00000 1.88930 A39 1.98177 0.00000 0.00000 0.00000 0.00000 1.98177 A40 2.14274 0.00000 0.00000 -0.00000 -0.00000 2.14274 A41 2.15838 -0.00000 0.00000 0.00000 0.00000 2.15838 A42 1.92822 -0.00000 0.00000 0.00000 0.00000 1.92822 A43 2.10590 -0.00000 0.00000 -0.00000 -0.00000 2.10590 A44 2.24879 0.00000 0.00000 0.00000 0.00000 2.24880 A45 1.98955 0.00000 0.00000 -0.00000 -0.00000 1.98955 A46 2.08860 -0.00000 0.00000 0.00000 0.00000 2.08861 A47 2.20493 0.00000 0.00000 0.00000 0.00000 2.20493 A48 2.11548 0.00000 0.00000 0.00000 0.00000 2.11548 A49 2.09345 0.00000 0.00000 0.00000 0.00000 2.09345 A50 2.07426 -0.00000 0.00000 -0.00000 -0.00000 2.07426 A51 2.10897 -0.00000 0.00000 0.00000 0.00000 2.10897 A52 2.09847 0.00000 0.00000 0.00000 0.00000 2.09847 A53 2.07560 0.00000 0.00000 -0.00000 -0.00000 2.07560 A54 2.09063 0.00000 0.00000 0.00000 0.00000 2.09063 A55 2.09951 -0.00000 0.00000 -0.00000 -0.00000 2.09951 A56 2.09301 0.00000 0.00000 0.00000 0.00000 2.09301 A57 2.09417 -0.00000 0.00000 -0.00000 -0.00000 2.09417 A58 2.09597 -0.00000 0.00000 0.00000 0.00000 2.09597 A59 2.09304 0.00000 0.00000 -0.00000 -0.00000 2.09304 A60 2.09057 0.00000 0.00000 0.00000 0.00000 2.09057 A61 2.09303 0.00000 0.00000 0.00000 0.00000 2.09303 A62 2.09958 -0.00000 0.00000 -0.00000 -0.00000 2.09958 A63 2.10886 -0.00000 0.00000 0.00000 0.00000 2.10886 A64 2.08274 0.00000 0.00000 0.00000 0.00000 2.08274 A65 2.09156 0.00000 0.00000 -0.00000 -0.00000 2.09156 A66 2.09976 -0.00000 0.00000 -0.00000 -0.00000 2.09976 A67 2.14152 0.00000 0.00000 0.00000 0.00000 2.14152 A68 2.04182 -0.00000 0.00000 0.00000 0.00000 2.04182 A69 2.09510 0.00000 0.00000 0.00000 0.00000 2.09510 A70 2.08655 -0.00000 0.00000 -0.00000 -0.00000 2.08655 A71 2.10154 0.00000 0.00000 -0.00000 -0.00000 2.10154 A72 2.07013 -0.00000 0.00000 -0.00000 -0.00000 2.07013 A73 2.07623 0.00000 0.00000 0.00000 0.00000 2.07623 A74 2.13682 -0.00000 0.00000 -0.00000 -0.00000 2.13682 A75 2.06226 0.00000 0.00000 0.00000 0.00000 2.06226 A76 2.10090 -0.00000 0.00000 0.00000 0.00000 2.10090 A77 2.12003 -0.00000 0.00000 -0.00000 -0.00000 2.12003 A78 2.08259 0.00000 0.00000 0.00000 0.00000 2.08259 A79 2.11945 -0.00000 0.00000 -0.00000 -0.00000 2.11945 A80 2.08114 0.00000 0.00000 0.00000 0.00000 2.08114 A81 2.08334 0.00000 0.00000 0.00000 0.00000 2.08334 A82 2.05206 -0.00000 0.00000 0.00000 0.00000 2.05206 A83 2.14778 0.00000 0.00000 -0.00000 -0.00000 2.14778 A84 3.14103 0.00000 0.00000 -0.00000 -0.00000 3.14103 A85 3.14245 0.00000 0.00000 -0.00000 -0.00000 3.14245 D1 0.00082 -0.00000 0.00000 -0.00000 -0.00000 0.00082 D2 3.11687 -0.00000 0.00000 -0.00001 -0.00001 3.11686 D3 0.00676 0.00000 0.00000 0.00000 0.00000 0.00676 D4 -3.11186 0.00000 0.00000 -0.00000 -0.00000 -3.11186 D5 1.27052 0.00000 0.00000 0.00000 0.00000 1.27053 D6 -0.83348 -0.00000 0.00000 0.00000 0.00000 -0.83348 D7 -2.93207 0.00000 0.00000 0.00000 0.00000 -2.93206 D8 0.00187 -0.00000 0.00000 0.00000 0.00000 0.00187 D9 3.11518 -0.00000 0.00000 -0.00000 -0.00000 3.11518 D10 -0.00285 0.00000 0.00000 -0.00000 -0.00000 -0.00285 D11 -3.13384 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0.00000 0.01275 D103 0.00008 -0.00000 0.00000 0.00000 0.00000 0.00008 D104 3.14111 0.00000 0.00000 0.00000 0.00000 3.14111 D105 -0.01083 0.00000 0.00000 -0.00000 -0.00000 -0.01083 D106 3.12856 0.00000 0.00000 -0.00000 -0.00000 3.12856 D107 -3.13885 -0.00000 0.00000 -0.00000 -0.00000 -3.13886 D108 0.00054 -0.00000 0.00000 -0.00000 -0.00000 0.00054 D109 3.14109 0.00000 0.00000 0.00000 0.00000 3.14109 D110 -0.00063 0.00000 0.00000 -0.00000 -0.00000 -0.00063 D111 0.00006 -0.00000 0.00000 0.00000 0.00000 0.00006 D112 3.14153 -0.00000 0.00000 -0.00000 -0.00000 3.14153 D113 -3.14116 -0.00000 0.00000 -0.00000 -0.00000 -3.14116 D114 0.00016 -0.00000 0.00000 -0.00000 -0.00000 0.00016 D115 0.00055 -0.00000 0.00000 0.00000 0.00000 0.00055 D116 -3.14131 -0.00000 0.00000 -0.00000 -0.00000 -3.14131 D117 0.00006 -0.00000 0.00000 -0.00000 -0.00000 0.00006 D118 -3.14080 0.00000 0.00000 0.00000 0.00000 -3.14080 D119 -3.14126 -0.00000 0.00000 0.00000 0.00000 -3.14126 D120 0.00106 -0.00000 0.00000 0.00000 0.00000 0.00106 D121 3.13882 0.00000 0.00000 0.00000 0.00000 3.13882 D122 -0.00061 0.00000 0.00000 0.00000 0.00000 -0.00061 D123 -0.00349 0.00000 0.00000 0.00000 0.00000 -0.00349 D124 3.14026 0.00000 0.00000 0.00000 0.00000 3.14026 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000170 0.000006 NO RMS Displacement 0.000028 0.000004 NO Predicted change in Energy=-1.649821D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965006 7.977805 6.696180 2 9 0 -2.000555 10.814040 2.790447 3 9 0 2.384583 9.355864 -0.047436 4 8 0 1.084285 8.430113 4.473324 5 7 0 1.112238 11.209732 5.093613 6 7 0 2.117104 10.937283 5.953599 7 7 0 2.694616 12.634656 4.573015 8 7 0 -0.488044 7.380435 6.491701 9 7 0 3.764726 4.202469 11.976111 10 6 0 3.038857 11.816495 5.601009 11 6 0 1.474436 12.219233 4.280166 12 6 0 -0.110567 10.438706 5.111381 13 6 0 -0.054000 9.196430 4.179093 14 6 0 -1.351653 8.342122 4.377334 15 6 0 -1.365910 7.116383 3.454372 16 6 0 -1.473551 7.894176 5.808174 17 6 0 -2.183211 7.277918 8.052647 18 6 0 -0.863215 7.031637 7.771604 19 6 0 2.980870 4.684906 11.265097 20 6 0 0.124511 6.436285 8.682370 21 6 0 -0.109853 6.366540 10.063972 22 6 0 0.820451 5.791079 10.913777 23 6 0 2.016714 5.277022 10.391876 24 6 0 2.266440 5.348616 9.014414 25 6 0 1.326457 5.923461 8.173226 26 6 0 0.067771 9.647530 2.727444 27 6 0 1.184451 9.289979 1.969982 28 6 0 1.297006 9.716441 0.655296 29 6 0 0.330560 10.498853 0.042110 30 6 0 -0.788114 10.862853 0.785095 31 6 0 -0.898401 10.436321 2.098821 32 1 0 3.991813 11.872387 6.110090 33 1 0 0.826407 12.616653 3.511514 34 1 0 0.907645 7.989450 5.327673 35 1 0 -2.211413 8.975235 4.141371 36 1 0 -2.733406 7.070019 8.959112 37 1 0 -1.019855 6.780912 10.485375 38 1 0 0.631549 5.744474 11.980846 39 1 0 3.191787 4.951568 8.610892 40 1 0 1.515282 5.972400 7.106727 41 1 0 1.959301 8.679496 2.416374 42 1 0 0.452546 10.813411 -0.988220 43 1 0 -1.576571 11.472910 0.358250 44 1 0 -0.940307 11.089433 4.830616 45 1 0 -0.256497 10.114582 6.143205 46 1 0 -0.483929 6.497379 3.634080 47 1 0 -2.259256 6.513447 3.636414 48 1 0 -1.368450 7.423872 2.405823 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.922311 0.000000 3 F 8.717425 5.423033 0.000000 4 O 4.641382 4.246342 4.794275 0.000000 5 N 5.444032 3.892381 5.611245 2.848126 0.000000 6 N 5.927713 5.193827 6.211671 3.089309 1.350393 7 N 7.630558 5.341987 5.674079 4.503475 2.192111 8 N 2.556170 5.270352 7.410440 2.765481 4.379391 9 N 9.349873 12.701487 13.154010 9.019398 10.173800 10 C 7.209807 5.856608 6.195782 4.069350 2.082660 11 C 6.598142 4.033534 5.268338 3.814048 1.346097 12 C 4.088452 3.016565 5.831957 2.422651 1.445700 13 C 4.036673 2.886880 4.882178 1.403391 2.499968 14 C 2.848276 3.008266 5.879263 2.439416 3.847987 15 C 3.715976 3.810018 5.598584 2.961015 5.058047 16 C 1.737810 4.232023 7.163094 2.934549 4.264952 17 C 1.714949 6.342576 9.528586 4.981529 5.922418 18 C 2.543481 6.357046 8.779955 4.077638 5.341397 19 C 8.189727 11.584497 12.253441 7.984471 9.173459 20 C 3.983259 7.641688 9.478469 4.755269 6.053146 21 C 4.700010 8.732650 10.835074 6.077798 7.046593 22 C 6.074502 9.958749 11.631955 6.965165 7.957464 23 C 6.765348 10.226374 11.213898 6.770572 8.005417 24 C 6.297212 9.317504 9.909043 5.613788 7.145456 25 C 4.981832 7.997567 8.971082 4.475625 6.121647 26 C 5.266553 2.375434 3.626658 2.358708 3.021612 27 C 6.424697 3.624940 2.348326 2.648797 3.667115 28 C 7.594727 4.078909 1.344125 4.034506 4.686440 29 C 7.841752 3.617567 2.352329 4.948075 5.160818 30 C 6.928440 2.343892 3.609727 4.798660 4.721757 31 C 5.608107 1.354903 4.068389 3.687029 3.689121 32 H 7.994286 6.931710 6.843333 4.793952 3.124786 33 H 6.784970 3.429441 5.072158 4.303336 2.136391 34 H 4.107355 4.782619 5.739358 0.977393 3.235252 35 H 2.844260 2.291432 6.230102 3.356930 4.116601 36 H 2.449199 7.253081 10.608337 6.045404 6.846041 37 H 4.424270 8.742986 11.364888 6.579667 7.295982 38 H 6.771312 10.820901 12.680490 7.986269 8.805344 39 H 7.122523 9.757386 9.747618 5.801836 7.473981 40 H 4.925767 7.377863 7.961505 3.627798 5.625363 41 H 6.561852 4.514052 2.590116 2.249198 3.779843 42 H 8.875265 4.505112 2.596591 5.992301 6.130331 43 H 7.369726 2.555279 4.509679 5.768241 5.451845 44 H 4.154751 2.315655 6.152687 3.361341 2.072820 45 H 3.493940 3.843432 6.773109 2.724635 2.043143 46 H 4.209971 4.652465 5.472921 2.626611 5.185003 47 H 3.464764 4.390636 6.573837 3.943766 5.962004 48 H 4.611181 3.469975 4.882247 3.361992 5.264101 6 7 8 9 10 6 N 0.000000 7 N 2.262875 0.000000 8 N 4.441567 6.435644 0.000000 9 N 9.183846 11.271767 7.633104 0.000000 10 C 1.321727 1.358182 5.736810 9.957018 0.000000 11 C 2.203814 1.321808 5.670642 11.346432 2.086681 12 C 2.433194 3.602928 3.376506 10.051521 3.472307 13 C 3.300475 4.419442 2.972270 10.015778 4.295620 14 C 4.609963 5.902240 2.478147 10.052635 5.731076 15 C 5.742544 6.941944 3.172656 10.365055 6.789778 16 C 4.708976 6.432060 1.304747 8.894476 5.982419 17 C 6.024091 8.037144 2.306654 7.760793 7.340246 18 C 5.238465 7.367696 1.378609 6.862937 6.544655 19 C 8.249262 10.395404 6.487260 1.163064 9.107405 20 C 5.628108 7.868420 2.462858 5.393499 6.850902 21 C 6.538057 8.792322 3.732576 4.832374 7.715855 22 C 7.264165 9.515897 4.877803 3.510128 8.333814 23 C 7.193534 9.404970 5.090139 2.592299 8.170795 24 C 6.373703 8.543754 4.252006 3.511433 7.354008 25 C 5.539881 7.737798 2.871012 4.834140 6.654057 26 C 4.033771 4.385130 4.429253 11.351388 4.667884 27 C 4.410516 4.499249 5.185512 11.517951 4.796505 28 C 5.498639 5.081124 6.535056 12.831773 5.648394 29 C 6.191095 5.538909 7.210539 13.923301 6.322374 30 C 5.929525 5.442153 6.691983 13.795938 6.224803 31 C 4.919711 4.885089 5.366957 12.576428 5.447221 32 H 2.100819 2.150900 6.355500 9.658645 1.081856 33 H 3.232641 2.148794 6.166626 12.291527 3.146614 34 H 3.247198 5.033956 1.916718 8.167366 4.388970 35 H 5.086243 6.135700 3.322264 10.948821 6.145620 36 H 6.893206 8.925607 3.350541 7.716919 8.192979 37 H 6.903110 9.111509 4.073288 5.635857 8.104768 38 H 8.093198 10.325057 5.836143 3.492077 9.130547 39 H 6.636636 8.693760 4.891985 3.494869 7.497333 40 H 5.132442 7.224692 2.524705 5.648323 6.224301 41 H 4.199341 4.564546 4.928017 10.709431 4.598707 42 H 7.139675 6.266670 8.283674 14.924777 7.149345 43 H 6.725924 6.112032 7.453353 14.709298 6.993336 44 H 3.260676 3.958124 4.089060 10.982974 4.117751 45 H 2.519280 4.186327 2.765976 9.227465 3.748312 46 H 5.644315 6.975021 2.990954 9.638836 6.676214 47 H 6.640196 7.930149 3.470090 10.544170 7.749320 48 H 6.089323 6.953955 4.179881 11.327725 6.994906 11 12 13 14 15 11 C 0.000000 12 C 2.524566 0.000000 13 C 3.388757 1.554224 0.000000 14 C 4.798773 2.544560 1.566220 0.000000 15 C 5.898185 3.919107 2.563772 1.534438 0.000000 16 C 5.452666 2.969492 2.522875 1.504267 2.481317 17 C 7.212947 4.789309 4.818573 3.915603 4.673137 18 C 6.675770 4.387640 4.271684 3.671105 4.347226 19 C 10.383867 8.973930 8.931726 8.921169 9.263585 20 C 7.392171 5.369041 5.284862 4.934026 5.478673 21 C 8.379523 6.411762 6.530175 6.146774 6.769546 22 C 9.260327 7.492331 7.597173 7.345130 7.885387 23 C 9.265061 7.684525 7.632056 7.544232 7.934378 24 C 8.381275 6.840530 6.600791 6.599560 6.872630 25 C 7.403686 5.641576 5.345193 5.237460 5.562328 26 C 3.317124 2.518118 1.524993 2.537911 2.998429 27 C 3.741867 3.586786 2.534301 3.622927 3.665007 28 C 4.408530 4.728597 3.809564 4.770505 4.656851 29 C 4.714793 5.088783 4.354173 5.125963 5.095356 30 C 4.378860 4.399513 3.851638 4.424460 4.636263 31 C 3.683395 3.113873 2.564737 3.127736 3.616362 32 H 3.131471 4.458967 5.220929 6.634595 7.640525 33 H 1.081069 2.860236 3.594260 4.874957 5.921359 34 H 4.394268 2.661277 1.923745 2.476277 3.072549 35 H 4.912054 2.737923 2.169051 1.093480 2.154570 36 H 8.130983 5.747379 5.877875 4.951785 5.672244 37 H 8.619828 6.563998 6.821787 6.313131 7.047503 38 H 10.096209 8.353209 8.558815 8.276125 8.864126 39 H 8.632696 7.298000 6.942249 7.075431 7.214481 40 H 6.856679 5.154870 4.629045 4.613511 4.790581 41 H 4.029709 3.826518 2.725396 3.862849 3.818088 42 H 5.547656 6.136989 5.438046 6.176697 6.058996 43 H 5.024646 5.080452 4.701003 5.099555 5.348802 44 H 2.722211 1.091211 2.189403 2.814674 4.226147 45 H 3.301000 1.091335 2.177555 2.731169 4.177299 46 H 6.082125 4.225622 2.786890 2.169896 1.092406 47 H 6.849151 4.711693 3.515117 2.171809 1.093040 48 H 5.881382 4.241643 2.830941 2.174930 1.092708 16 17 18 19 20 16 C 0.000000 17 C 2.433321 0.000000 18 C 2.229695 1.371871 0.000000 19 C 7.740755 6.611450 5.699879 0.000000 20 C 3.597256 2.535839 1.469538 4.230436 0.000000 21 C 4.722833 3.029002 2.502970 3.717951 1.403073 22 C 5.979351 4.406669 3.774515 2.452439 2.424829 23 C 6.327856 5.207201 4.270654 1.429235 2.801202 24 C 5.545033 4.944351 3.764556 2.452854 2.425106 25 C 4.161398 3.763890 2.486768 3.718974 1.402459 26 C 3.865336 6.248181 5.757879 10.295887 6.765830 27 C 4.872880 7.237980 6.553766 10.527724 7.370427 28 C 6.127707 8.531068 7.906742 11.862531 8.750320 29 C 6.579259 8.992340 8.555218 12.914393 9.549921 30 C 5.874878 8.222857 7.968385 12.735883 9.099140 31 C 4.533498 6.861071 6.616160 11.495570 7.771085 32 H 6.766648 7.938111 7.054416 8.902584 7.150095 33 H 5.732909 7.627699 7.224652 11.299220 8.088718 34 H 2.431060 4.181525 3.166409 7.104314 3.778837 35 H 2.119283 4.263773 4.332874 9.803785 5.702936 36 H 3.492116 1.080562 2.215686 6.607516 2.940390 37 H 4.829223 2.742002 2.729826 4.583340 2.163138 38 H 6.866916 5.070017 4.648529 2.674750 3.408171 39 H 6.187047 5.883379 4.634019 2.675892 3.408471 40 H 3.783198 4.034600 2.687246 4.593216 2.152228 41 H 4.889326 7.133891 6.273796 9.762185 6.903706 42 H 7.643478 10.059036 9.631592 13.931790 10.620130 43 H 6.520707 8.784630 8.671309 13.631088 9.876854 44 H 3.383731 5.143340 5.012091 9.889193 6.133647 45 H 2.554148 3.924903 3.538974 8.136074 4.485800 46 H 2.767143 4.797972 4.189080 8.574515 5.085190 47 H 2.690778 4.482556 4.395139 9.433943 5.581216 48 H 3.436310 5.707168 5.403769 10.242327 6.526814 21 22 23 24 25 21 C 0.000000 22 C 1.385203 0.000000 23 C 2.411816 1.402741 0.000000 24 C 2.790073 2.427805 1.401745 0.000000 25 C 2.415414 2.790015 2.411793 1.386223 0.000000 26 C 8.038724 9.080461 9.035664 7.927219 6.716362 27 C 8.702550 9.610736 9.366150 8.144266 7.059309 28 C 10.085845 10.994180 10.725083 9.481169 8.420620 29 C 10.849317 11.857329 11.714447 10.524961 9.383020 30 C 10.333171 11.441178 11.461187 10.366234 9.135288 31 C 8.979340 10.111190 10.192694 9.150213 7.887604 32 H 7.922827 8.373485 8.107623 7.346537 6.837425 33 H 9.103582 10.068862 10.130469 9.229300 8.171930 34 H 5.108978 6.003748 5.850935 4.734173 3.541311 35 H 6.804340 8.074436 8.403728 7.546528 6.171362 36 H 2.932342 4.252798 5.275536 5.288171 4.291235 37 H 1.085076 2.133078 3.389864 3.874911 3.403885 38 H 2.147335 1.084662 2.159171 3.410174 3.874649 39 H 3.874843 3.410468 2.158383 1.084778 2.148391 40 H 3.397309 3.874183 3.395171 2.143039 1.084191 41 H 8.253297 9.046866 8.671144 7.397515 6.413857 42 H 11.926521 12.923494 12.751659 11.541529 10.421489 43 H 11.064687 12.224895 12.327788 11.278515 10.014879 44 H 7.098125 8.256976 8.570630 7.793868 6.557326 45 H 5.426024 6.527698 6.827934 6.109296 4.918560 46 H 6.442092 7.429283 7.308234 6.150787 4.920439 47 H 6.779013 7.935138 8.090051 7.124721 5.812752 48 H 7.832577 8.935467 8.935622 7.822569 6.540389 26 27 28 29 30 26 C 0.000000 27 C 1.395910 0.000000 28 C 2.410304 1.386701 0.000000 29 C 2.829280 2.430473 1.386428 0.000000 30 C 2.445868 2.787276 2.383030 1.391386 0.000000 31 C 1.396727 2.380961 2.724299 2.396730 1.385629 32 H 5.638297 5.629441 6.454833 7.218846 7.226509 33 H 3.163224 3.683921 4.097643 4.094838 3.621581 34 H 3.196218 3.611383 4.996520 5.879397 5.636227 35 H 2.765113 4.043005 5.001111 5.058357 4.105298 36 H 7.302317 8.314190 9.602142 10.032831 9.218693 37 H 8.341817 9.146928 10.517396 11.167295 10.526698 38 H 10.058684 10.634552 12.020293 12.854109 12.391855 39 H 8.150245 8.182475 9.464974 10.601085 10.584234 40 H 5.897456 6.123881 7.462336 8.473556 8.317764 41 H 2.147496 1.082750 2.148322 3.405875 3.869937 42 H 3.913246 3.406977 2.148860 1.084163 2.164793 43 H 3.413056 3.871190 3.380956 2.164689 1.084449 44 H 2.742013 3.991974 4.931935 4.989356 4.054718 45 H 3.462761 4.491335 5.717433 6.141307 5.436163 46 H 3.324126 3.653947 4.733630 5.438514 5.221744 47 H 4.007962 4.727076 5.638549 5.958996 5.404777 48 H 2.666613 3.192118 3.927451 4.234298 3.845795 31 32 33 34 35 31 C 0.000000 32 H 6.485890 0.000000 33 H 3.118415 4.162490 0.000000 34 H 4.435591 5.020107 4.971523 0.000000 35 H 2.833864 7.123859 4.783827 3.479599 0.000000 36 H 7.858933 8.741180 8.550658 5.223978 5.207010 37 H 9.149374 8.377532 9.278970 5.637171 6.817715 38 H 11.045750 9.127347 10.908456 7.027151 8.943020 39 H 9.445593 7.402148 9.505378 5.022505 8.084620 40 H 7.129627 6.475827 7.585922 2.757308 5.630152 41 H 3.369531 5.288591 4.240753 3.171405 4.523045 42 H 3.390734 8.002115 4.862002 6.933425 6.065334 43 H 2.136356 8.015618 4.126199 6.557514 4.577490 44 H 2.809096 5.155180 2.682110 3.643060 2.561368 45 H 4.107628 4.597729 3.789306 2.556659 3.021118 46 H 4.247832 7.419812 6.259195 2.651606 3.062893 47 H 4.427760 8.597277 6.840032 3.881778 2.513497 48 H 3.064318 7.889442 5.744991 3.746691 2.475770 36 37 38 39 40 36 H 0.000000 37 H 2.312859 0.000000 38 H 4.712840 2.457188 0.000000 39 H 6.302142 4.959648 4.305822 0.000000 40 H 4.763134 4.300683 4.958827 2.472909 0.000000 41 H 8.210927 8.808448 10.092393 7.334066 5.433685 42 H 11.095616 12.250404 13.925618 11.576165 9.491731 43 H 9.731317 11.175125 13.144409 11.548647 9.238891 44 H 6.034515 7.109569 9.064497 8.308915 6.115115 45 H 4.830505 5.527251 7.346055 6.681082 4.607087 46 H 5.808960 6.878070 8.454564 6.377232 4.041253 47 H 5.372681 6.965336 8.864401 7.543128 5.155865 48 H 6.703276 8.112587 9.924789 8.087703 5.702735 41 42 43 44 45 41 H 0.000000 42 H 4.291289 0.000000 43 H 4.953930 2.522942 0.000000 44 H 4.477063 5.989582 4.533646 0.000000 45 H 4.567111 7.200579 6.087146 1.772236 0.000000 46 H 3.494827 6.393026 6.056471 4.767278 4.408128 47 H 4.896579 6.872467 5.984036 4.909724 4.823196 48 H 3.556772 5.130744 4.542089 4.415797 4.737551 46 47 48 46 H 0.000000 47 H 1.775401 0.000000 48 H 1.774650 1.771091 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2295882 0.0722157 0.0655256 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2351116711 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-53453.chk" B after Tr= -0.000026 -0.000006 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= 40649283. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 3017. Iteration 1 A*A^-1 deviation from orthogonality is 2.61D-15 for 2849 2420. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1330. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 1330 708. Error on total polarization charges = 0.00935 SCF Done: E(RAPF) = -1794.20712089 A.U. after 4 cycles NFock= 4 Conv=0.38D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000091 0.000000238 0.000000071 2 9 0.000000271 0.000000790 0.000000475 3 9 -0.000000031 0.000000718 0.000000070 4 8 0.000000034 0.000000047 -0.000000300 5 7 0.000000219 0.000000072 0.000000336 6 7 0.000000577 -0.000000404 0.000000560 7 7 0.000000349 -0.000000196 0.000000649 8 7 -0.000000248 0.000000022 -0.000000239 9 7 -0.000000527 -0.000001606 -0.000000945 10 6 0.000000475 -0.000000479 0.000000465 11 6 0.000000597 0.000000104 0.000000706 12 6 0.000000327 -0.000000051 0.000000282 13 6 0.000000141 0.000000499 0.000000136 14 6 -0.000000001 0.000000294 0.000000026 15 6 -0.000000261 0.000000600 -0.000000165 16 6 0.000000012 0.000000117 -0.000000121 17 6 -0.000000091 -0.000000026 -0.000000284 18 6 -0.000000156 -0.000000393 0.000000038 19 6 -0.000000137 -0.000001566 -0.000000524 20 6 -0.000000203 -0.000000512 -0.000000364 21 6 -0.000000222 -0.000000724 -0.000000555 22 6 -0.000000251 -0.000001009 -0.000000542 23 6 -0.000000447 -0.000001071 -0.000000610 24 6 -0.000000463 -0.000000857 -0.000000809 25 6 -0.000000309 -0.000000630 -0.000000445 26 6 0.000000147 0.000000509 0.000000192 27 6 0.000000090 0.000000480 0.000000061 28 6 -0.000000040 0.000000708 0.000000263 29 6 0.000000225 0.000000986 0.000000308 30 6 0.000000228 0.000000988 0.000000433 31 6 0.000000037 0.000000827 0.000000362 32 1 0.000000484 -0.000000622 0.000000499 33 1 0.000000544 0.000000278 0.000000749 34 1 -0.000000162 -0.000000136 0.000000177 35 1 0.000000031 0.000000673 0.000000125 36 1 -0.000000068 -0.000000218 -0.000000154 37 1 -0.000000107 -0.000000681 -0.000000263 38 1 -0.000000207 -0.000001205 -0.000000462 39 1 -0.000000399 -0.000001007 -0.000000698 40 1 -0.000000329 -0.000000491 -0.000000492 41 1 -0.000000089 0.000000347 -0.000000015 42 1 0.000000158 0.000001128 0.000000420 43 1 0.000000262 0.000001188 0.000000583 44 1 0.000000325 0.000000309 0.000000420 45 1 0.000000209 0.000000006 0.000000381 46 1 -0.000000331 0.000000470 -0.000000344 47 1 -0.000000342 0.000000681 -0.000000298 48 1 -0.000000232 0.000000803 -0.000000159 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001606 RMS 0.000000503 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000302 RMS 0.000000056 Search for a local minimum. Step number 55 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 55 DE= 3.55D-11 DEPred=-1.65D-11 R=-2.15D+00 Trust test=-2.15D+00 RLast= 9.64D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 0 -1 -1 0 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 ITU= 0 -1 0 0 -1 -1 0 0 0 -1 0 0 -1 0 0 0 0 0 0 0 ITU= 0 0 1 0 0 1 1 -1 1 -1 1 -1 -1 1 0 Eigenvalues --- 0.00213 0.00265 0.00298 0.00396 0.00479 Eigenvalues --- 0.00809 0.00944 0.01278 0.01428 0.01633 Eigenvalues --- 0.01794 0.01918 0.02048 0.02067 0.02076 Eigenvalues --- 0.02129 0.02141 0.02156 0.02175 0.02186 Eigenvalues --- 0.02193 0.02202 0.02212 0.02228 0.02233 Eigenvalues --- 0.02246 0.02255 0.02273 0.02302 0.02411 Eigenvalues --- 0.02457 0.02492 0.03111 0.04574 0.04676 Eigenvalues --- 0.04881 0.05097 0.05474 0.05554 0.05582 Eigenvalues --- 0.05793 0.06030 0.06119 0.06686 0.07179 Eigenvalues --- 0.07383 0.08470 0.08608 0.09839 0.12555 Eigenvalues --- 0.15019 0.15466 0.15813 0.15914 0.15944 Eigenvalues --- 0.15995 0.16001 0.16002 0.16008 0.16019 Eigenvalues --- 0.16021 0.16131 0.16136 0.16858 0.18531 Eigenvalues --- 0.19065 0.19236 0.20644 0.21972 0.22042 Eigenvalues --- 0.22299 0.22838 0.22961 0.23346 0.23752 Eigenvalues --- 0.23987 0.24606 0.24680 0.24791 0.24962 Eigenvalues --- 0.25058 0.25145 0.25816 0.26179 0.26650 Eigenvalues --- 0.27197 0.28207 0.29373 0.29497 0.30952 Eigenvalues --- 0.32113 0.33562 0.34450 0.34486 0.34529 Eigenvalues --- 0.34627 0.34685 0.34806 0.34885 0.35346 Eigenvalues --- 0.35415 0.35441 0.35459 0.35494 0.35542 Eigenvalues --- 0.35690 0.35954 0.35974 0.36405 0.36911 Eigenvalues --- 0.39434 0.40667 0.41073 0.41923 0.42316 Eigenvalues --- 0.42879 0.43941 0.45356 0.45563 0.46546 Eigenvalues --- 0.46757 0.46814 0.46989 0.47464 0.47528 Eigenvalues --- 0.47968 0.48576 0.49148 0.51099 0.51530 Eigenvalues --- 0.52326 0.53686 0.54115 0.56094 0.59180 Eigenvalues --- 0.63673 0.67611 1.26277 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 55 54 53 52 51 50 49 48 47 46 RFO step: Lambda=-4.87059969D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.13036998D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003029 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28399 0.00000 0.00000 0.00000 0.00000 3.28399 R2 3.24078 -0.00000 0.00000 0.00000 0.00000 3.24078 R3 2.56039 -0.00000 0.00000 0.00000 0.00000 2.56040 R4 2.54003 0.00000 0.00000 0.00000 0.00000 2.54003 R5 2.65202 0.00000 0.00000 0.00000 0.00000 2.65202 R6 1.84701 0.00000 0.00000 0.00000 0.00000 1.84701 R7 2.55187 0.00000 0.00000 0.00000 0.00000 2.55187 R8 2.54375 -0.00000 0.00000 -0.00000 -0.00000 2.54375 R9 2.73198 -0.00000 0.00000 -0.00000 -0.00000 2.73198 R10 2.49770 -0.00000 0.00000 -0.00000 -0.00000 2.49770 R11 2.56659 0.00000 0.00000 0.00000 0.00000 2.56659 R12 2.49786 -0.00000 0.00000 -0.00000 -0.00000 2.49785 R13 2.46561 -0.00000 0.00000 -0.00000 -0.00000 2.46561 R14 2.60519 0.00000 0.00000 -0.00000 -0.00000 2.60519 R15 2.19787 -0.00000 0.00000 -0.00000 -0.00000 2.19787 R16 2.04441 -0.00000 0.00000 -0.00000 -0.00000 2.04441 R17 2.04293 -0.00000 0.00000 0.00000 0.00000 2.04293 R18 2.93706 -0.00000 0.00000 -0.00000 -0.00000 2.93706 R19 2.06209 0.00000 0.00000 0.00000 0.00000 2.06209 R20 2.06233 0.00000 0.00000 0.00000 0.00000 2.06233 R21 2.95973 0.00000 0.00000 0.00000 0.00000 2.95973 R22 2.88182 0.00000 0.00000 -0.00000 -0.00000 2.88182 R23 2.89967 -0.00000 0.00000 -0.00000 -0.00000 2.89967 R24 2.84265 0.00000 0.00000 -0.00000 -0.00000 2.84265 R25 2.06638 0.00000 0.00000 0.00000 0.00000 2.06638 R26 2.06435 -0.00000 0.00000 -0.00000 -0.00000 2.06435 R27 2.06555 0.00000 0.00000 0.00000 0.00000 2.06555 R28 2.06492 0.00000 0.00000 0.00000 0.00000 2.06492 R29 2.59246 -0.00000 0.00000 -0.00000 -0.00000 2.59246 R30 2.04197 0.00000 0.00000 0.00000 0.00000 2.04197 R31 2.77702 -0.00000 0.00000 -0.00000 -0.00000 2.77702 R32 2.70086 0.00000 0.00000 0.00000 0.00000 2.70086 R33 2.65142 -0.00000 0.00000 -0.00000 -0.00000 2.65142 R34 2.65026 -0.00000 0.00000 -0.00000 -0.00000 2.65026 R35 2.61765 0.00000 0.00000 0.00000 0.00000 2.61765 R36 2.05050 0.00000 0.00000 0.00000 0.00000 2.05050 R37 2.65080 0.00000 0.00000 -0.00000 -0.00000 2.65080 R38 2.04971 0.00000 0.00000 0.00000 0.00000 2.04971 R39 2.64891 0.00000 0.00000 0.00000 0.00000 2.64891 R40 2.61958 -0.00000 0.00000 -0.00000 -0.00000 2.61958 R41 2.04993 0.00000 0.00000 0.00000 0.00000 2.04993 R42 2.04882 0.00000 0.00000 0.00000 0.00000 2.04882 R43 2.63789 0.00000 0.00000 0.00000 0.00000 2.63789 R44 2.63943 0.00000 0.00000 0.00000 0.00000 2.63943 R45 2.62049 -0.00000 0.00000 -0.00000 -0.00000 2.62049 R46 2.04610 -0.00000 0.00000 -0.00000 -0.00000 2.04610 R47 2.61997 -0.00000 0.00000 0.00000 0.00000 2.61997 R48 2.62934 0.00000 0.00000 -0.00000 -0.00000 2.62934 R49 2.04877 -0.00000 0.00000 -0.00000 -0.00000 2.04877 R50 2.61846 0.00000 0.00000 0.00000 0.00000 2.61846 R51 2.04931 0.00000 0.00000 0.00000 0.00000 2.04931 A1 1.56409 -0.00000 0.00000 -0.00000 -0.00000 1.56409 A2 1.85758 -0.00000 0.00000 -0.00000 -0.00000 1.85758 A3 1.91338 0.00000 0.00000 -0.00000 -0.00000 1.91338 A4 2.11061 0.00000 0.00000 0.00000 0.00000 2.11061 A5 2.25878 -0.00000 0.00000 -0.00000 -0.00000 2.25878 A6 1.78734 -0.00000 0.00000 -0.00000 -0.00000 1.78733 A7 1.78476 0.00000 0.00000 -0.00000 -0.00000 1.78476 A8 1.96107 0.00000 0.00000 0.00000 0.00000 1.96107 A9 2.01072 0.00000 0.00000 0.00000 0.00000 2.01072 A10 2.12132 0.00000 0.00000 0.00000 0.00000 2.12132 A11 2.15113 -0.00000 0.00000 -0.00000 -0.00000 2.15113 A12 1.92858 0.00000 0.00000 0.00000 0.00000 1.92858 A13 2.14607 -0.00000 0.00000 -0.00000 -0.00000 2.14607 A14 2.20848 -0.00000 0.00000 -0.00000 -0.00000 2.20848 A15 1.96939 0.00000 0.00000 0.00000 0.00000 1.96939 A16 1.89858 -0.00000 0.00000 -0.00000 -0.00000 1.89858 A17 1.85784 -0.00000 0.00000 0.00000 0.00000 1.85784 A18 1.92835 -0.00000 0.00000 -0.00000 -0.00000 1.92835 A19 1.91199 -0.00000 0.00000 0.00000 0.00000 1.91199 A20 1.89515 0.00000 0.00000 -0.00000 -0.00000 1.89515 A21 1.91794 0.00000 0.00000 0.00000 0.00000 1.91794 A22 1.92584 0.00000 0.00000 -0.00000 -0.00000 1.92584 A23 1.87165 0.00000 0.00000 0.00000 0.00000 1.87165 A24 1.90700 -0.00000 0.00000 -0.00000 -0.00000 1.90699 A25 1.91502 0.00000 0.00000 -0.00000 -0.00000 1.91502 A26 1.92623 0.00000 0.00000 0.00000 0.00000 1.92623 A27 1.94689 0.00000 0.00000 -0.00000 -0.00000 1.94689 A28 1.92833 -0.00000 0.00000 -0.00000 -0.00000 1.92833 A29 1.88421 -0.00000 0.00000 -0.00000 -0.00000 1.88421 A30 1.91082 0.00000 0.00000 0.00000 0.00000 1.91082 A31 1.90224 0.00000 0.00000 0.00000 0.00000 1.90224 A32 1.89015 -0.00000 0.00000 0.00000 0.00000 1.89015 A33 1.92431 -0.00000 0.00000 0.00000 0.00000 1.92431 A34 1.92629 0.00000 0.00000 0.00000 0.00000 1.92629 A35 1.93096 -0.00000 0.00000 -0.00000 -0.00000 1.93095 A36 1.89643 0.00000 0.00000 0.00000 0.00000 1.89643 A37 1.89567 0.00000 0.00000 -0.00000 -0.00000 1.89567 A38 1.88930 0.00000 0.00000 0.00000 0.00000 1.88930 A39 1.98177 -0.00000 0.00000 -0.00000 -0.00000 1.98177 A40 2.14274 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3.13882 -0.00000 0.00000 -0.00000 -0.00000 3.13882 D122 -0.00061 -0.00000 0.00000 -0.00000 -0.00000 -0.00061 D123 -0.00349 -0.00000 0.00000 -0.00000 -0.00000 -0.00349 D124 3.14026 0.00000 0.00000 -0.00000 -0.00000 3.14026 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 0.000030 0.000004 NO Predicted change in Energy=-1.815273D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965001 7.977808 6.696177 2 9 0 -2.000555 10.814030 2.790448 3 9 0 2.384596 9.355883 -0.047431 4 8 0 1.084290 8.430108 4.473324 5 7 0 1.112230 11.209735 5.093614 6 7 0 2.117112 10.937280 5.953579 7 7 0 2.694583 12.634689 4.573024 8 7 0 -0.488042 7.380426 6.491698 9 7 0 3.764716 4.202455 11.976113 10 6 0 3.038849 11.816510 5.600995 11 6 0 1.474404 12.219258 4.280183 12 6 0 -0.110569 10.438698 5.111384 13 6 0 -0.053996 9.196424 4.179093 14 6 0 -1.351648 8.342113 4.377330 15 6 0 -1.365898 7.116374 3.454368 16 6 0 -1.473548 7.894168 5.808170 17 6 0 -2.183207 7.277924 8.052647 18 6 0 -0.863212 7.031636 7.771602 19 6 0 2.980862 4.684894 11.265099 20 6 0 0.124512 6.436283 8.682369 21 6 0 -0.109831 6.366586 10.063977 22 6 0 0.820470 5.791123 10.913783 23 6 0 2.016708 5.277014 10.391876 24 6 0 2.266414 5.348560 9.014408 25 6 0 1.326434 5.923408 8.173219 26 6 0 0.067776 9.647529 2.727445 27 6 0 1.184460 9.289986 1.969985 28 6 0 1.297015 9.716452 0.655300 29 6 0 0.330567 10.498862 0.042115 30 6 0 -0.788110 10.862854 0.785098 31 6 0 -0.898398 10.436317 2.098822 32 1 0 3.991812 11.872403 6.110062 33 1 0 0.826358 12.616687 3.511549 34 1 0 0.907649 7.989445 5.327673 35 1 0 -2.211409 8.975223 4.141363 36 1 0 -2.733400 7.070028 8.959114 37 1 0 -1.019813 6.781001 10.485382 38 1 0 0.631586 5.744555 11.980857 39 1 0 3.191742 4.951472 8.610883 40 1 0 1.515242 5.972312 7.106715 41 1 0 1.959312 8.679505 2.416376 42 1 0 0.452554 10.813422 -0.988215 43 1 0 -1.576569 11.472908 0.358253 44 1 0 -0.940314 11.089419 4.830621 45 1 0 -0.256495 10.114572 6.143208 46 1 0 -0.483916 6.497372 3.634079 47 1 0 -2.259243 6.513436 3.636406 48 1 0 -1.368435 7.423864 2.405819 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.922300 0.000000 3 F 8.717427 5.423033 0.000000 4 O 4.641380 4.246342 4.794276 0.000000 5 N 5.444022 3.892375 5.611241 2.848133 0.000000 6 N 5.927714 5.193820 6.211642 3.089302 1.350393 7 N 7.630545 5.341975 5.674087 4.503497 2.192111 8 N 2.556170 5.270350 7.410444 2.765482 4.379396 9 N 9.349872 12.701485 13.154017 9.019400 10.173812 10 C 7.209804 5.856597 6.195761 4.069356 2.082660 11 C 6.598124 4.033524 5.268360 3.814073 1.346097 12 C 4.088439 3.016565 5.831956 2.422651 1.445700 13 C 4.036669 2.886880 4.882178 1.403391 2.499969 14 C 2.848277 3.008264 5.879265 2.439416 3.847988 15 C 3.715983 3.810019 5.598589 2.961012 5.058048 16 C 1.737811 4.232018 7.163096 2.934549 4.264952 17 C 1.714949 6.342567 9.528589 4.981528 5.922408 18 C 2.543481 6.357040 8.779958 4.077638 5.341395 19 C 8.189726 11.584495 12.253449 7.984473 9.173470 20 C 3.983259 7.641683 9.478474 4.755268 6.053148 21 C 4.700011 8.732629 10.835065 6.077783 7.046561 22 C 6.074502 9.958732 11.631948 6.965153 7.957439 23 C 6.765346 10.226371 11.213904 6.770574 8.005425 24 C 6.297209 9.317514 9.909064 5.613805 7.145498 25 C 4.981829 7.997578 8.971103 4.475646 6.121691 26 C 5.266550 2.375434 3.626658 2.358709 3.021609 27 C 6.424697 3.624940 2.348326 2.648798 3.667112 28 C 7.594727 4.078909 1.344125 4.034507 4.686435 29 C 7.841749 3.617567 2.352329 4.948076 5.160812 30 C 6.928435 2.343892 3.609727 4.798661 4.721750 31 C 5.608101 1.354903 4.068389 3.687030 3.689116 32 H 7.994288 6.931699 6.843299 4.793953 3.124786 33 H 6.784944 3.429431 5.072208 4.303369 2.136391 34 H 4.107355 4.782619 5.739361 0.977393 3.235259 35 H 2.844260 2.291428 6.230101 3.356930 4.116599 36 H 2.449201 7.253072 10.608339 6.045402 6.846030 37 H 4.424271 8.742951 11.364866 6.579639 7.295920 38 H 6.771314 10.820876 12.680475 7.986250 8.805300 39 H 7.122520 9.757407 9.747652 5.801866 7.474048 40 H 4.925762 7.377888 7.961542 3.627841 5.625442 41 H 6.561855 4.514052 2.590116 2.249199 3.779842 42 H 8.875262 4.505112 2.596590 5.992302 6.130324 43 H 7.369718 2.555279 4.509679 5.768241 5.451838 44 H 4.154730 2.315654 6.152687 3.361341 2.072818 45 H 3.493929 3.843434 6.773107 2.724635 2.043144 46 H 4.209979 4.652466 5.472930 2.626608 5.185006 47 H 3.464777 4.390635 6.573842 3.943764 5.962005 48 H 4.611188 3.469977 4.882251 3.361988 5.264101 6 7 8 9 10 6 N 0.000000 7 N 2.262876 0.000000 8 N 4.441577 6.435658 0.000000 9 N 9.183865 11.271801 7.633103 0.000000 10 C 1.321727 1.358182 5.736825 9.957051 0.000000 11 C 2.203814 1.321808 5.670652 11.346453 2.086681 12 C 2.433195 3.602927 3.376504 10.051521 3.472307 13 C 3.300468 4.419449 2.972270 10.015779 4.295619 14 C 4.609962 5.902244 2.478146 10.052634 5.731078 15 C 5.742538 6.941952 3.172653 10.365051 6.789778 16 C 4.708982 6.432064 1.304747 8.894475 5.982426 17 C 6.024095 8.037136 2.306655 7.760792 7.340248 18 C 5.238472 7.367701 1.378609 6.862937 6.544665 19 C 8.249280 10.395434 6.487260 1.163064 9.107436 20 C 5.628119 7.868432 2.462858 5.393498 6.850918 21 C 6.538033 8.792293 3.732572 4.832375 7.715832 22 C 7.264147 9.515877 4.877799 3.510128 8.333800 23 C 7.193550 9.404995 5.090138 2.592299 8.170822 24 C 6.373755 8.543822 4.252008 3.511433 7.354076 25 C 5.539935 7.737863 2.871017 4.834140 6.654123 26 C 4.033754 4.385133 4.429254 11.351390 4.667872 27 C 4.410492 4.499258 5.185515 11.517956 4.796490 28 C 5.498613 5.081128 6.535059 12.831778 5.648374 29 C 6.191072 5.538905 7.210540 13.923306 6.322352 30 C 5.929507 5.442144 6.691982 13.795940 6.224784 31 C 4.919697 4.885082 5.366956 12.576429 5.447207 32 H 2.100819 2.150900 6.355517 9.658687 1.081856 33 H 3.232641 2.148794 6.166633 12.291546 3.146614 34 H 3.247197 5.033977 1.916719 8.167367 4.388980 35 H 5.086244 6.135697 3.322265 10.948821 6.145619 36 H 6.893209 8.925594 3.350540 7.716915 8.192979 37 H 6.903056 9.111442 4.073280 5.635858 8.104710 38 H 8.093160 10.325013 5.836138 3.492077 9.130509 39 H 6.636714 8.693865 4.891990 3.494868 7.497436 40 H 5.132531 7.224798 2.524713 5.648324 6.224406 41 H 4.199316 4.564562 4.928021 10.709437 4.598695 42 H 7.139650 6.266664 8.283675 14.924782 7.149321 43 H 6.725909 6.112018 7.453351 14.709299 6.993317 44 H 3.260680 3.958117 4.089053 10.982971 4.117751 45 H 2.519289 4.186327 2.765974 9.227462 3.748317 46 H 5.644308 6.975036 2.990951 9.638831 6.676216 47 H 6.640193 7.930157 3.470088 10.544166 7.749322 48 H 6.089313 6.953962 4.179878 11.327720 6.994901 11 12 13 14 15 11 C 0.000000 12 C 2.524565 0.000000 13 C 3.388768 1.554223 0.000000 14 C 4.798777 2.544559 1.566221 0.000000 15 C 5.898196 3.919106 2.563772 1.534438 0.000000 16 C 5.452666 2.969487 2.522874 1.504266 2.481318 17 C 7.212932 4.789296 4.818569 3.915603 4.673143 18 C 6.675768 4.387631 4.271682 3.671104 4.347228 19 C 10.383886 8.973929 8.931727 8.921169 9.263581 20 C 7.392175 5.369034 5.284860 4.934025 5.478672 21 C 8.379489 6.411729 6.530158 6.146769 6.769551 22 C 9.260302 7.492304 7.597158 7.345125 7.885390 23 C 9.265076 7.684523 7.632055 7.544231 7.934375 24 C 8.381328 6.840552 6.600806 6.599563 6.872620 25 C 7.403739 5.641600 5.345209 5.237464 5.562318 26 C 3.317135 2.518118 1.524993 2.537912 2.998431 27 C 3.741887 3.586785 2.534302 3.622929 3.665012 28 C 4.408547 4.728596 3.809564 4.770507 4.656855 29 C 4.714802 5.088783 4.354173 5.125964 5.095360 30 C 4.378861 4.399514 3.851638 4.424459 4.636265 31 C 3.683396 3.113874 2.564737 3.127735 3.616364 32 H 3.131471 4.458968 5.220925 6.634596 7.640522 33 H 1.081069 2.860234 3.594278 4.874964 5.921377 34 H 4.394288 2.661276 1.923746 2.476278 3.072547 35 H 4.912051 2.737923 2.169051 1.093480 2.154570 36 H 8.130964 5.747365 5.877871 4.951786 5.672252 37 H 8.619759 6.563942 6.821756 6.313120 7.047511 38 H 10.096162 8.353169 8.558793 8.276119 8.864132 39 H 8.632782 7.298040 6.942276 7.075437 7.214467 40 H 6.856770 5.154921 4.629080 4.613519 4.790563 41 H 4.029735 3.826517 2.725396 3.862852 3.818092 42 H 5.547664 6.136989 5.438046 6.176697 6.059000 43 H 5.024640 5.080452 4.701002 5.099553 5.348804 44 H 2.722201 1.091212 2.189401 2.814668 4.226143 45 H 3.300996 1.091336 2.177555 2.731171 4.177299 46 H 6.082142 4.225620 2.786890 2.169896 1.092406 47 H 6.849159 4.711692 3.515118 2.171809 1.093040 48 H 5.881393 4.241643 2.830940 2.174930 1.092708 16 17 18 19 20 16 C 0.000000 17 C 2.433321 0.000000 18 C 2.229695 1.371871 0.000000 19 C 7.740754 6.611449 5.699879 0.000000 20 C 3.597256 2.535838 1.469538 4.230436 0.000000 21 C 4.722830 3.029005 2.502969 3.717952 1.403073 22 C 5.979348 4.406671 3.774514 2.452439 2.424829 23 C 6.327855 5.207199 4.270653 1.429236 2.801201 24 C 5.545034 4.944346 3.764555 2.452854 2.425105 25 C 4.161400 3.763885 2.486768 3.718974 1.402459 26 C 3.865336 6.248178 5.757878 10.295889 6.765829 27 C 4.872882 7.237980 6.553768 10.527729 7.370429 28 C 6.127709 8.531068 7.906743 11.862536 8.750322 29 C 6.579259 8.992337 8.555217 12.914397 9.549922 30 C 5.874876 8.222852 7.968382 12.735884 9.099138 31 C 4.533496 6.861065 6.616157 11.495571 7.771082 32 H 6.766657 7.938119 7.054431 8.902623 7.150117 33 H 5.732907 7.627676 7.224645 11.299237 8.088719 34 H 2.431061 4.181524 3.166408 7.104315 3.778837 35 H 2.119283 4.263773 4.332874 9.803785 5.702936 36 H 3.492117 1.080562 2.215685 6.607512 2.940387 37 H 4.829216 2.742010 2.729825 4.583342 2.163138 38 H 6.866912 5.070021 4.648529 2.674750 3.408171 39 H 6.187050 5.883373 4.634018 2.675892 3.408471 40 H 3.783202 4.034592 2.687245 4.593216 2.152228 41 H 4.889330 7.133894 6.273800 9.762191 6.903710 42 H 7.643478 10.059035 9.631591 13.931794 10.620130 43 H 6.520704 8.784623 8.671304 13.631089 9.876851 44 H 3.383721 5.143319 5.012077 9.889189 6.133636 45 H 2.554146 3.924888 3.538964 8.136070 4.485790 46 H 2.767143 4.797978 4.189081 8.574510 5.085190 47 H 2.690779 4.482567 4.395143 9.433939 5.581217 48 H 3.436310 5.707173 5.403769 10.242323 6.526813 21 22 23 24 25 21 C 0.000000 22 C 1.385203 0.000000 23 C 2.411816 1.402741 0.000000 24 C 2.790074 2.427806 1.401745 0.000000 25 C 2.415414 2.790016 2.411793 1.386223 0.000000 26 C 8.038708 9.080448 9.035665 7.927235 6.716379 27 C 8.702537 9.610726 9.366154 8.144284 7.059328 28 C 10.085833 10.994171 10.725087 9.481188 8.420639 29 C 10.849303 11.857318 11.714450 10.524978 9.383037 30 C 10.333154 11.441164 11.461187 10.366249 9.135303 31 C 8.979323 10.111176 10.192694 9.150227 7.887619 32 H 7.922810 8.373476 8.107658 7.346615 6.837499 33 H 9.103544 10.068834 10.130480 9.229350 8.171978 34 H 5.108964 6.003736 5.850936 4.734188 3.541331 35 H 6.804334 8.074432 8.403727 7.546532 6.171366 36 H 2.932348 4.252801 5.275532 5.288161 4.291225 37 H 1.085076 2.133079 3.389864 3.874911 3.403885 38 H 2.147336 1.084662 2.159171 3.410175 3.874649 39 H 3.874844 3.410468 2.158383 1.084778 2.148391 40 H 3.397309 3.874184 3.395172 2.143039 1.084191 41 H 8.253286 9.046858 8.671150 7.397536 6.413879 42 H 11.926507 12.923483 12.751662 11.541546 10.421506 43 H 11.064669 12.224880 12.327787 11.278527 10.014892 44 H 7.098089 8.256946 8.570624 7.793885 6.557345 45 H 5.425987 6.527668 6.827928 6.109315 4.918583 46 H 6.442098 7.429287 7.308230 6.150775 4.920426 47 H 6.779026 7.935148 8.090048 7.124705 5.812734 48 H 7.832579 8.935468 8.935618 7.822561 6.540381 26 27 28 29 30 26 C 0.000000 27 C 1.395911 0.000000 28 C 2.410304 1.386701 0.000000 29 C 2.829280 2.430473 1.386428 0.000000 30 C 2.445868 2.787276 2.383030 1.391386 0.000000 31 C 1.396727 2.380961 2.724299 2.396730 1.385629 32 H 5.638281 5.629417 6.454803 7.218817 7.226485 33 H 3.163252 3.683965 4.097688 4.094872 3.621599 34 H 3.196219 3.611385 4.996522 5.879398 5.636228 35 H 2.765112 4.043004 5.001110 5.058355 4.105295 36 H 7.302314 8.314190 9.602142 10.032829 9.218688 37 H 8.341787 9.146902 10.517371 11.167267 10.526667 38 H 10.058663 10.634533 12.020275 12.854089 12.391833 39 H 8.150273 8.182506 9.465006 10.601115 10.584260 40 H 5.897490 6.123919 7.462371 8.473588 8.317793 41 H 2.147497 1.082750 2.148322 3.405875 3.869937 42 H 3.913246 3.406977 2.148860 1.084163 2.164793 43 H 3.413056 3.871190 3.380956 2.164689 1.084449 44 H 2.742013 3.991974 4.931935 4.989357 4.054720 45 H 3.462761 4.491334 5.717432 6.141308 5.436164 46 H 3.324130 3.653954 4.733637 5.438521 5.221749 47 H 4.007964 4.727080 5.638554 5.958999 5.404779 48 H 2.666615 3.192121 3.927455 4.234302 3.845799 31 32 33 34 35 31 C 0.000000 32 H 6.485872 0.000000 33 H 3.118428 4.162490 0.000000 34 H 4.435591 5.020115 4.971548 0.000000 35 H 2.833861 7.123859 4.783822 3.479599 0.000000 36 H 7.858927 8.741188 8.550629 5.223976 5.207011 37 H 9.149343 8.377480 9.278897 5.637146 6.817704 38 H 11.045727 9.127314 10.908405 7.027133 8.943013 39 H 9.445618 7.402263 9.505460 5.022532 8.084628 40 H 7.129656 6.475939 7.586007 2.757351 5.630161 41 H 3.369531 5.288569 4.240801 3.171407 4.523045 42 H 3.390734 8.002083 4.862034 6.933426 6.065332 43 H 2.136356 8.015595 4.126205 6.557514 4.577485 44 H 2.809096 5.155182 2.682094 3.643058 2.561363 45 H 4.107629 4.597736 3.789298 2.556657 3.021123 46 H 4.247835 7.419811 6.259221 2.651602 3.062893 47 H 4.427761 8.597278 6.840044 3.881777 2.513497 48 H 3.064320 7.889434 5.745013 3.746688 2.475770 36 37 38 39 40 36 H 0.000000 37 H 2.312880 0.000000 38 H 4.712848 2.457190 0.000000 39 H 6.302130 4.959649 4.305822 0.000000 40 H 4.763120 4.300682 4.958828 2.472910 0.000000 41 H 8.210930 8.808425 10.092377 7.334100 5.433726 42 H 11.095614 12.250376 13.925598 11.576195 9.491763 43 H 9.731311 11.175093 13.144386 11.548671 9.238918 44 H 6.034494 7.109508 9.064453 8.308950 6.115157 45 H 4.830489 5.527189 7.346011 6.681119 4.607137 46 H 5.808968 6.878080 8.454571 6.377213 4.041228 47 H 5.372693 6.965361 8.864419 7.543102 5.155831 48 H 6.703283 8.112592 9.924793 8.087691 5.702720 41 42 43 44 45 41 H 0.000000 42 H 4.291289 0.000000 43 H 4.953930 2.522943 0.000000 44 H 4.477062 5.989583 4.533647 0.000000 45 H 4.567110 7.200579 6.087148 1.772236 0.000000 46 H 3.494835 6.393033 6.056474 4.767274 4.408127 47 H 4.896585 6.872470 5.984037 4.909719 4.823197 48 H 3.556775 5.130748 4.542093 4.415795 4.737552 46 47 48 46 H 0.000000 47 H 1.775401 0.000000 48 H 1.774650 1.771091 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2295883 0.0722156 0.0655257 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2348799829 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-53453.chk" B after Tr= 0.000028 0.000007 -0.000012 Rot= 1.000000 -0.000000 0.000000 -0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40649283. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 911. Iteration 1 A*A^-1 deviation from orthogonality is 3.03D-15 for 1350 735. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 725. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 3151 1517. Error on total polarization charges = 0.00935 SCF Done: E(RAPF) = -1794.20712089 A.U. after 4 cycles NFock= 4 Conv=0.41D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000059 0.000000197 0.000000085 2 9 0.000000239 0.000000830 0.000000451 3 9 -0.000000027 0.000000690 0.000000104 4 8 -0.000000015 0.000000068 -0.000000067 5 7 0.000000305 -0.000000178 0.000000597 6 7 0.000000293 -0.000000286 0.000000408 7 7 0.000000725 -0.000000233 0.000000770 8 7 0.000000004 -0.000000099 -0.000000262 9 7 -0.000000433 -0.000001666 -0.000000852 10 6 0.000000442 -0.000000310 0.000000384 11 6 0.000000494 0.000000055 0.000000580 12 6 0.000000328 0.000000230 0.000000328 13 6 0.000000033 0.000000220 0.000000157 14 6 -0.000000057 0.000000357 -0.000000007 15 6 -0.000000301 0.000000653 -0.000000195 16 6 -0.000000249 0.000000237 -0.000000042 17 6 -0.000000175 -0.000000076 -0.000000186 18 6 -0.000000202 -0.000000212 -0.000000197 19 6 -0.000000468 -0.000001346 -0.000000833 20 6 -0.000000204 -0.000000539 -0.000000449 21 6 -0.000000195 -0.000000787 -0.000000292 22 6 -0.000000270 -0.000001050 -0.000000497 23 6 -0.000000254 -0.000001174 -0.000000594 24 6 -0.000000330 -0.000000914 -0.000000553 25 6 -0.000000292 -0.000000588 -0.000000528 26 6 0.000000103 0.000000533 0.000000190 27 6 0.000000007 0.000000486 0.000000148 28 6 0.000000023 0.000000770 0.000000096 29 6 0.000000152 0.000000947 0.000000395 30 6 0.000000198 0.000000985 0.000000513 31 6 0.000000190 0.000000784 0.000000271 32 1 0.000000460 -0.000000652 0.000000502 33 1 0.000000498 0.000000310 0.000000687 34 1 -0.000000071 -0.000000061 -0.000000102 35 1 0.000000057 0.000000597 0.000000167 36 1 -0.000000150 -0.000000183 -0.000000205 37 1 -0.000000109 -0.000000739 -0.000000268 38 1 -0.000000240 -0.000001212 -0.000000516 39 1 -0.000000421 -0.000000956 -0.000000730 40 1 -0.000000293 -0.000000468 -0.000000482 41 1 -0.000000058 0.000000299 0.000000017 42 1 0.000000156 0.000001140 0.000000409 43 1 0.000000293 0.000001184 0.000000570 44 1 0.000000357 0.000000289 0.000000555 45 1 0.000000248 -0.000000039 0.000000278 46 1 -0.000000309 0.000000440 -0.000000332 47 1 -0.000000310 0.000000696 -0.000000304 48 1 -0.000000236 0.000000776 -0.000000169 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001666 RMS 0.000000498 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 0.000000037 Search for a local minimum. Step number 56 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 56 DE= -3.55D-11 DEPred=-1.82D-11 R= 1.95D+00 Trust test= 1.95D+00 RLast= 1.03D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 0 -1 -1 0 0 0 -1 0 -1 0 -1 0 -1 -1 0 ITU= -1 0 -1 0 0 -1 -1 0 0 0 -1 0 0 -1 0 0 0 0 0 0 ITU= 0 0 0 1 0 0 1 1 -1 1 -1 1 -1 -1 1 0 Eigenvalues --- 0.00212 0.00254 0.00307 0.00390 0.00518 Eigenvalues --- 0.00801 0.00940 0.01262 0.01434 0.01632 Eigenvalues --- 0.01794 0.01918 0.02047 0.02067 0.02077 Eigenvalues --- 0.02129 0.02141 0.02156 0.02175 0.02185 Eigenvalues --- 0.02193 0.02202 0.02212 0.02228 0.02233 Eigenvalues --- 0.02246 0.02255 0.02273 0.02301 0.02410 Eigenvalues --- 0.02455 0.02491 0.03116 0.04561 0.04684 Eigenvalues --- 0.04882 0.05091 0.05477 0.05552 0.05581 Eigenvalues --- 0.05840 0.06018 0.06113 0.06682 0.07196 Eigenvalues --- 0.07375 0.08468 0.08577 0.09839 0.12558 Eigenvalues --- 0.15050 0.15496 0.15770 0.15908 0.15943 Eigenvalues --- 0.15995 0.16001 0.16002 0.16008 0.16019 Eigenvalues --- 0.16021 0.16127 0.16150 0.16870 0.18489 Eigenvalues --- 0.19010 0.19244 0.20627 0.21989 0.22039 Eigenvalues --- 0.22159 0.22791 0.22965 0.23355 0.23755 Eigenvalues --- 0.23985 0.24594 0.24678 0.24792 0.24968 Eigenvalues --- 0.25061 0.25141 0.25818 0.26143 0.26661 Eigenvalues --- 0.27209 0.28240 0.29374 0.29547 0.30964 Eigenvalues --- 0.32089 0.33586 0.34450 0.34485 0.34528 Eigenvalues --- 0.34614 0.34686 0.34812 0.34896 0.35347 Eigenvalues --- 0.35415 0.35441 0.35459 0.35495 0.35544 Eigenvalues --- 0.35690 0.35965 0.35977 0.36405 0.36870 Eigenvalues --- 0.39435 0.40640 0.41028 0.41905 0.42316 Eigenvalues --- 0.42852 0.43895 0.45337 0.45538 0.46563 Eigenvalues --- 0.46750 0.46808 0.46947 0.47512 0.47529 Eigenvalues --- 0.47970 0.48580 0.49229 0.51010 0.51434 Eigenvalues --- 0.52241 0.53665 0.54111 0.56120 0.59199 Eigenvalues --- 0.63798 0.67597 1.26262 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 56 55 54 53 52 51 50 49 48 47 RFO step: Lambda=-2.38773880D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.11754780D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002227 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28399 -0.00000 0.00000 -0.00000 -0.00000 3.28399 R2 3.24078 -0.00000 0.00000 -0.00000 -0.00000 3.24078 R3 2.56040 0.00000 0.00000 -0.00000 -0.00000 2.56039 R4 2.54003 -0.00000 0.00000 -0.00000 -0.00000 2.54003 R5 2.65202 0.00000 0.00000 0.00000 0.00000 2.65202 R6 1.84701 0.00000 0.00000 -0.00000 -0.00000 1.84701 R7 2.55187 -0.00000 0.00000 -0.00000 -0.00000 2.55187 R8 2.54375 0.00000 0.00000 0.00000 0.00000 2.54376 R9 2.73198 -0.00000 0.00000 0.00000 0.00000 2.73198 R10 2.49770 0.00000 0.00000 0.00000 0.00000 2.49770 R11 2.56659 -0.00000 0.00000 -0.00000 -0.00000 2.56659 R12 2.49785 0.00000 0.00000 0.00000 0.00000 2.49785 R13 2.46561 0.00000 0.00000 0.00000 0.00000 2.46561 R14 2.60519 0.00000 0.00000 0.00000 0.00000 2.60519 R15 2.19787 0.00000 0.00000 0.00000 0.00000 2.19787 R16 2.04441 -0.00000 0.00000 -0.00000 -0.00000 2.04441 R17 2.04293 0.00000 0.00000 0.00000 0.00000 2.04293 R18 2.93706 0.00000 0.00000 0.00000 0.00000 2.93706 R19 2.06209 -0.00000 0.00000 -0.00000 -0.00000 2.06209 R20 2.06233 -0.00000 0.00000 -0.00000 -0.00000 2.06233 R21 2.95973 0.00000 0.00000 -0.00000 -0.00000 2.95973 R22 2.88182 0.00000 0.00000 0.00000 0.00000 2.88182 R23 2.89967 -0.00000 0.00000 0.00000 0.00000 2.89967 R24 2.84265 0.00000 0.00000 0.00000 0.00000 2.84265 R25 2.06638 -0.00000 0.00000 -0.00000 -0.00000 2.06638 R26 2.06435 0.00000 0.00000 0.00000 0.00000 2.06435 R27 2.06555 -0.00000 0.00000 -0.00000 -0.00000 2.06555 R28 2.06492 0.00000 0.00000 -0.00000 -0.00000 2.06492 R29 2.59246 0.00000 0.00000 0.00000 0.00000 2.59246 R30 2.04197 -0.00000 0.00000 -0.00000 -0.00000 2.04197 R31 2.77702 0.00000 0.00000 0.00000 0.00000 2.77702 R32 2.70086 -0.00000 0.00000 -0.00000 -0.00000 2.70086 R33 2.65142 0.00000 0.00000 0.00000 0.00000 2.65142 R34 2.65026 0.00000 0.00000 0.00000 0.00000 2.65026 R35 2.61765 -0.00000 0.00000 -0.00000 -0.00000 2.61765 R36 2.05050 -0.00000 0.00000 -0.00000 -0.00000 2.05050 R37 2.65080 0.00000 0.00000 0.00000 0.00000 2.65080 R38 2.04971 -0.00000 0.00000 -0.00000 -0.00000 2.04971 R39 2.64891 -0.00000 0.00000 -0.00000 -0.00000 2.64891 R40 2.61958 0.00000 0.00000 0.00000 0.00000 2.61958 R41 2.04993 0.00000 0.00000 -0.00000 -0.00000 2.04993 R42 2.04882 -0.00000 0.00000 -0.00000 -0.00000 2.04882 R43 2.63789 -0.00000 0.00000 -0.00000 -0.00000 2.63789 R44 2.63943 0.00000 0.00000 0.00000 0.00000 2.63943 R45 2.62049 0.00000 0.00000 0.00000 0.00000 2.62049 R46 2.04610 0.00000 0.00000 0.00000 0.00000 2.04610 R47 2.61997 -0.00000 0.00000 -0.00000 -0.00000 2.61997 R48 2.62934 -0.00000 0.00000 0.00000 0.00000 2.62934 R49 2.04877 -0.00000 0.00000 0.00000 0.00000 2.04877 R50 2.61846 -0.00000 0.00000 -0.00000 -0.00000 2.61846 R51 2.04931 -0.00000 0.00000 -0.00000 -0.00000 2.04931 A1 1.56409 0.00000 0.00000 0.00000 0.00000 1.56409 A2 1.85758 0.00000 0.00000 0.00000 0.00000 1.85758 A3 1.91338 -0.00000 0.00000 -0.00000 -0.00000 1.91338 A4 2.11061 -0.00000 0.00000 -0.00000 -0.00000 2.11061 A5 2.25878 0.00000 0.00000 0.00000 0.00000 2.25878 A6 1.78733 0.00000 0.00000 0.00000 0.00000 1.78734 A7 1.78476 -0.00000 0.00000 0.00000 0.00000 1.78476 A8 1.96107 -0.00000 0.00000 -0.00000 -0.00000 1.96107 A9 2.01072 0.00000 0.00000 -0.00000 -0.00000 2.01072 A10 2.12132 -0.00000 0.00000 -0.00000 -0.00000 2.12132 A11 2.15113 -0.00000 0.00000 0.00000 0.00000 2.15113 A12 1.92858 -0.00000 0.00000 -0.00000 -0.00000 1.92858 A13 2.14607 0.00000 0.00000 0.00000 0.00000 2.14607 A14 2.20848 0.00000 0.00000 0.00000 0.00000 2.20848 A15 1.96939 -0.00000 0.00000 -0.00000 -0.00000 1.96939 A16 1.89858 0.00000 0.00000 0.00000 0.00000 1.89858 A17 1.85784 0.00000 0.00000 -0.00000 -0.00000 1.85784 A18 1.92835 0.00000 0.00000 0.00000 0.00000 1.92835 A19 1.91199 0.00000 0.00000 -0.00000 -0.00000 1.91199 A20 1.89515 -0.00000 0.00000 -0.00000 -0.00000 1.89515 A21 1.91794 -0.00000 0.00000 -0.00000 -0.00000 1.91794 A22 1.92584 -0.00000 0.00000 0.00000 0.00000 1.92584 A23 1.87165 -0.00000 0.00000 -0.00000 -0.00000 1.87165 A24 1.90699 0.00000 0.00000 0.00000 0.00000 1.90699 A25 1.91502 -0.00000 0.00000 0.00000 0.00000 1.91502 A26 1.92623 -0.00000 0.00000 0.00000 0.00000 1.92623 A27 1.94689 -0.00000 0.00000 0.00000 0.00000 1.94689 A28 1.92833 0.00000 0.00000 0.00000 0.00000 1.92833 A29 1.88421 0.00000 0.00000 -0.00000 -0.00000 1.88421 A30 1.91082 -0.00000 0.00000 -0.00000 -0.00000 1.91082 A31 1.90224 0.00000 0.00000 0.00000 0.00000 1.90224 A32 1.89015 -0.00000 0.00000 -0.00000 -0.00000 1.89015 A33 1.92431 -0.00000 0.00000 -0.00000 -0.00000 1.92431 A34 1.92629 0.00000 0.00000 0.00000 0.00000 1.92629 A35 1.93095 0.00000 0.00000 0.00000 0.00000 1.93096 A36 1.89643 0.00000 0.00000 -0.00000 -0.00000 1.89643 A37 1.89567 -0.00000 0.00000 0.00000 0.00000 1.89567 A38 1.88930 -0.00000 0.00000 -0.00000 -0.00000 1.88930 A39 1.98177 0.00000 0.00000 -0.00000 -0.00000 1.98177 A40 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2.09597 A59 2.09304 0.00000 0.00000 -0.00000 -0.00000 2.09304 A60 2.09057 0.00000 0.00000 0.00000 0.00000 2.09057 A61 2.09303 0.00000 0.00000 0.00000 0.00000 2.09303 A62 2.09958 -0.00000 0.00000 -0.00000 -0.00000 2.09958 A63 2.10886 -0.00000 0.00000 0.00000 0.00000 2.10886 A64 2.08274 0.00000 0.00000 0.00000 0.00000 2.08274 A65 2.09156 -0.00000 0.00000 -0.00000 -0.00000 2.09156 A66 2.09976 -0.00000 0.00000 -0.00000 -0.00000 2.09976 A67 2.14152 0.00000 0.00000 0.00000 0.00000 2.14152 A68 2.04182 -0.00000 0.00000 0.00000 0.00000 2.04182 A69 2.09510 0.00000 0.00000 0.00000 0.00000 2.09510 A70 2.08655 -0.00000 0.00000 -0.00000 -0.00000 2.08655 A71 2.10154 0.00000 0.00000 0.00000 0.00000 2.10154 A72 2.07013 -0.00000 0.00000 -0.00000 -0.00000 2.07013 A73 2.07623 0.00000 0.00000 0.00000 0.00000 2.07623 A74 2.13682 -0.00000 0.00000 -0.00000 -0.00000 2.13682 A75 2.06226 0.00000 0.00000 0.00000 0.00000 2.06226 A76 2.10090 -0.00000 0.00000 0.00000 0.00000 2.10090 A77 2.12003 -0.00000 0.00000 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0.00000 0.00106 D121 3.13882 -0.00000 0.00000 0.00000 0.00000 3.13882 D122 -0.00061 0.00000 0.00000 0.00000 0.00000 -0.00061 D123 -0.00349 -0.00000 0.00000 0.00000 0.00000 -0.00349 D124 3.14026 0.00000 0.00000 0.00000 0.00000 3.14026 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 0.000022 0.000004 NO Predicted change in Energy=-9.852766D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965005 7.977806 6.696179 2 9 0 -2.000555 10.814037 2.790446 3 9 0 2.384587 9.355870 -0.047434 4 8 0 1.084286 8.430111 4.473324 5 7 0 1.112236 11.209731 5.093614 6 7 0 2.117106 10.937281 5.953594 7 7 0 2.694608 12.634663 4.573018 8 7 0 -0.488044 7.380432 6.491700 9 7 0 3.764725 4.202467 11.976111 10 6 0 3.038855 11.816498 5.601006 11 6 0 1.474428 12.219239 4.280171 12 6 0 -0.110568 10.438703 5.111382 13 6 0 -0.053999 9.196428 4.179093 14 6 0 -1.351653 8.342119 4.377333 15 6 0 -1.365908 7.116380 3.454370 16 6 0 -1.473551 7.894174 5.808173 17 6 0 -2.183211 7.277920 8.052647 18 6 0 -0.863214 7.031637 7.771603 19 6 0 2.980869 4.684904 11.265097 20 6 0 0.124511 6.436285 8.682370 21 6 0 -0.109847 6.366553 10.063973 22 6 0 0.820456 5.791092 10.913778 23 6 0 2.016713 5.277021 10.391875 24 6 0 2.266434 5.348602 9.014412 25 6 0 1.326451 5.923447 8.173224 26 6 0 0.067772 9.647530 2.727445 27 6 0 1.184454 9.289981 1.969983 28 6 0 1.297009 9.716445 0.655297 29 6 0 0.330563 10.498856 0.042112 30 6 0 -0.788113 10.862854 0.785096 31 6 0 -0.898401 10.436320 2.098821 32 1 0 3.991813 11.872389 6.110083 33 1 0 0.826394 12.616662 3.511524 34 1 0 0.907645 7.989448 5.327673 35 1 0 -2.211413 8.975232 4.141369 36 1 0 -2.733404 7.070022 8.959113 37 1 0 -1.019843 6.780936 10.485377 38 1 0 0.631560 5.744497 11.980848 39 1 0 3.191775 4.951544 8.610889 40 1 0 1.515271 5.972377 7.106723 41 1 0 1.959304 8.679499 2.416375 42 1 0 0.452550 10.813415 -0.988218 43 1 0 -1.576570 11.472910 0.358251 44 1 0 -0.940309 11.089429 4.830617 45 1 0 -0.256497 10.114579 6.143206 46 1 0 -0.483927 6.497377 3.634079 47 1 0 -2.259254 6.513444 3.636412 48 1 0 -1.368447 7.423870 2.405822 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.922308 0.000000 3 F 8.717426 5.423033 0.000000 4 O 4.641381 4.246342 4.794275 0.000000 5 N 5.444029 3.892380 5.611244 2.848128 0.000000 6 N 5.927713 5.193826 6.211662 3.089307 1.350393 7 N 7.630554 5.341985 5.674079 4.503481 2.192111 8 N 2.556170 5.270352 7.410441 2.765481 4.379392 9 N 9.349873 12.701486 13.154010 9.019398 10.173801 10 C 7.209806 5.856606 6.195775 4.069352 2.082660 11 C 6.598137 4.033532 5.268343 3.814055 1.346097 12 C 4.088449 3.016566 5.831956 2.422651 1.445700 13 C 4.036672 2.886880 4.882178 1.403391 2.499969 14 C 2.848277 3.008265 5.879264 2.439416 3.847987 15 C 3.715978 3.810018 5.598586 2.961014 5.058047 16 C 1.737810 4.232022 7.163095 2.934549 4.264952 17 C 1.714949 6.342574 9.528587 4.981529 5.922414 18 C 2.543481 6.357045 8.779956 4.077638 5.341395 19 C 8.189727 11.584496 12.253441 7.984471 9.173460 20 C 3.983259 7.641687 9.478470 4.755268 6.053145 21 C 4.700011 8.732644 10.835071 6.077794 7.046583 22 C 6.074502 9.958745 11.631952 6.965161 7.957456 23 C 6.765347 10.226373 11.213898 6.770572 8.005417 24 C 6.297211 9.317506 9.909047 5.613791 7.145465 25 C 4.981831 7.997570 8.971086 4.475630 6.121657 26 C 5.266552 2.375434 3.626658 2.358708 3.021611 27 C 6.424698 3.624940 2.348326 2.648797 3.667114 28 C 7.594728 4.078909 1.344125 4.034506 4.686438 29 C 7.841752 3.617567 2.352329 4.948075 5.160817 30 C 6.928439 2.343892 3.609727 4.798660 4.721755 31 C 5.608106 1.354903 4.068389 3.687029 3.689121 32 H 7.994286 6.931708 6.843322 4.793952 3.124786 33 H 6.784963 3.429439 5.072171 4.303345 2.136391 34 H 4.107355 4.782620 5.739359 0.977393 3.235253 35 H 2.844260 2.291431 6.230102 3.356930 4.116600 36 H 2.449199 7.253079 10.608337 6.045403 6.846037 37 H 4.424270 8.742977 11.364882 6.579659 7.295964 38 H 6.771313 10.820894 12.680485 7.986263 8.805330 39 H 7.122522 9.757391 9.747625 5.801843 7.473997 40 H 4.925766 7.377869 7.961514 3.627809 5.625383 41 H 6.561853 4.514052 2.590116 2.249198 3.779842 42 H 8.875265 4.505112 2.596590 5.992301 6.130329 43 H 7.369725 2.555279 4.509679 5.768241 5.451844 44 H 4.154746 2.315656 6.152686 3.361341 2.072819 45 H 3.493937 3.843433 6.773108 2.724635 2.043143 46 H 4.209974 4.652465 5.472924 2.626610 5.185003 47 H 3.464768 4.390635 6.573839 3.943766 5.962004 48 H 4.611183 3.469975 4.882249 3.361991 5.264101 6 7 8 9 10 6 N 0.000000 7 N 2.262875 0.000000 8 N 4.441569 6.435647 0.000000 9 N 9.183848 11.271773 7.633104 0.000000 10 C 1.321727 1.358182 5.736813 9.957023 0.000000 11 C 2.203814 1.321808 5.670644 11.346435 2.086681 12 C 2.433194 3.602928 3.376505 10.051520 3.472307 13 C 3.300473 4.419444 2.972269 10.015777 4.295620 14 C 4.609962 5.902241 2.478147 10.052635 5.731077 15 C 5.742542 6.941946 3.172655 10.365054 6.789778 16 C 4.708978 6.432060 1.304747 8.894476 5.982421 17 C 6.024091 8.037141 2.306655 7.760793 7.340246 18 C 5.238466 7.367696 1.378609 6.862937 6.544657 19 C 8.249264 10.395409 6.487260 1.163064 9.107410 20 C 5.628109 7.868422 2.462858 5.393499 6.850905 21 C 6.538049 8.792312 3.732575 4.832375 7.715847 22 C 7.264157 9.515889 4.877802 3.510128 8.333808 23 C 7.193536 9.404974 5.090139 2.592299 8.170799 24 C 6.373715 8.543770 4.252006 3.511433 7.354023 25 C 5.539893 7.737813 2.871013 4.834140 6.654072 26 C 4.033766 4.385131 4.429253 11.351388 4.667881 27 C 4.410509 4.499250 5.185513 11.517951 4.796500 28 C 5.498632 5.081124 6.535057 12.831773 5.648388 29 C 6.191088 5.538907 7.210539 13.923301 6.322367 30 C 5.929520 5.442151 6.691983 13.795938 6.224798 31 C 4.919708 4.885087 5.366957 12.576427 5.447217 32 H 2.100819 2.150900 6.355503 9.658652 1.081856 33 H 3.232641 2.148794 6.166628 12.291529 3.146614 34 H 3.247197 5.033961 1.916718 8.167365 4.388972 35 H 5.086243 6.135699 3.322264 10.948821 6.145620 36 H 6.893206 8.925602 3.350541 7.716919 8.192978 37 H 6.903094 9.111490 4.073286 5.635857 8.104751 38 H 8.093185 10.325043 5.836141 3.492077 9.130534 39 H 6.636654 8.693785 4.891986 3.494869 7.497358 40 H 5.132464 7.224718 2.524707 5.648324 6.224327 41 H 4.199333 4.564549 4.928017 10.709430 4.598702 42 H 7.139668 6.266668 8.283675 14.924777 7.149337 43 H 6.725921 6.112029 7.453352 14.709298 6.993331 44 H 3.260677 3.958122 4.089058 10.982972 4.117751 45 H 2.519283 4.186327 2.765975 9.227463 3.748314 46 H 5.644313 6.975025 2.990953 9.638836 6.676214 47 H 6.640195 7.930151 3.470090 10.544170 7.749320 48 H 6.089321 6.953957 4.179880 11.327724 6.994905 11 12 13 14 15 11 C 0.000000 12 C 2.524565 0.000000 13 C 3.388760 1.554224 0.000000 14 C 4.798774 2.544560 1.566220 0.000000 15 C 5.898188 3.919107 2.563772 1.534438 0.000000 16 C 5.452666 2.969490 2.522874 1.504267 2.481317 17 C 7.212942 4.789305 4.818572 3.915603 4.673139 18 C 6.675769 4.387637 4.271683 3.671104 4.347227 19 C 10.383870 8.973929 8.931725 8.921169 9.263584 20 C 7.392171 5.369038 5.284861 4.934025 5.478673 21 C 8.379512 6.411752 6.530170 6.146773 6.769548 22 C 9.260318 7.492323 7.597168 7.345128 7.885388 23 C 9.265063 7.684523 7.632055 7.544232 7.934377 24 C 8.381287 6.840535 6.600794 6.599560 6.872628 25 C 7.403698 5.641581 5.345196 5.237461 5.562325 26 C 3.317127 2.518118 1.524993 2.537912 2.998429 27 C 3.741872 3.586785 2.534301 3.622928 3.665009 28 C 4.408534 4.728596 3.809564 4.770506 4.656852 29 C 4.714795 5.088783 4.354173 5.125964 5.095357 30 C 4.378861 4.399514 3.851638 4.424460 4.636263 31 C 3.683396 3.113874 2.564738 3.127736 3.616362 32 H 3.131471 4.458967 5.220928 6.634595 7.640524 33 H 1.081069 2.860235 3.594265 4.874959 5.921364 34 H 4.394273 2.661276 1.923745 2.476278 3.072549 35 H 4.912054 2.737923 2.169051 1.093480 2.154570 36 H 8.130977 5.747375 5.877874 4.951785 5.672247 37 H 8.619809 6.563982 6.821779 6.313128 7.047505 38 H 10.096194 8.353197 8.558809 8.276124 8.864128 39 H 8.632717 7.298010 6.942255 7.075432 7.214477 40 H 6.856701 5.154883 4.629053 4.613513 4.790576 41 H 4.029715 3.826517 2.725395 3.862850 3.818089 42 H 5.547658 6.136989 5.438046 6.176697 6.058997 43 H 5.024645 5.080453 4.701003 5.099555 5.348802 44 H 2.722208 1.091211 2.189402 2.814672 4.226145 45 H 3.300999 1.091336 2.177555 2.731170 4.177299 46 H 6.082129 4.225621 2.786889 2.169896 1.092406 47 H 6.849153 4.711693 3.515118 2.171809 1.093040 48 H 5.881385 4.241643 2.830941 2.174930 1.092708 16 17 18 19 20 16 C 0.000000 17 C 2.433321 0.000000 18 C 2.229695 1.371871 0.000000 19 C 7.740755 6.611450 5.699879 0.000000 20 C 3.597256 2.535839 1.469538 4.230436 0.000000 21 C 4.722833 3.029003 2.502970 3.717951 1.403073 22 C 5.979350 4.406670 3.774515 2.452439 2.424829 23 C 6.327856 5.207201 4.270654 1.429236 2.801202 24 C 5.545033 4.944350 3.764555 2.452854 2.425106 25 C 4.161399 3.763888 2.486768 3.718974 1.402459 26 C 3.865336 6.248181 5.757879 10.295887 6.765829 27 C 4.872881 7.237980 6.553767 10.527724 7.370427 28 C 6.127708 8.531068 7.906742 11.862531 8.750320 29 C 6.579260 8.992339 8.555218 12.914393 9.549921 30 C 5.874878 8.222856 7.968384 12.735882 9.099139 31 C 4.533497 6.861070 6.616160 11.495570 7.771084 32 H 6.766650 7.938112 7.054419 8.902590 7.150099 33 H 5.732909 7.627692 7.224649 11.299223 8.088717 34 H 2.431060 4.181524 3.166408 7.104313 3.778836 35 H 2.119283 4.263773 4.332874 9.803785 5.702936 36 H 3.492116 1.080562 2.215685 6.607516 2.940389 37 H 4.829222 2.742004 2.729826 4.583341 2.163138 38 H 6.866915 5.070018 4.648529 2.674750 3.408171 39 H 6.187048 5.883378 4.634019 2.675892 3.408471 40 H 3.783199 4.034598 2.687246 4.593216 2.152228 41 H 4.889327 7.133892 6.273797 9.762185 6.903706 42 H 7.643479 10.059036 9.631592 13.931790 10.620129 43 H 6.520707 8.784628 8.671308 13.631088 9.876853 44 H 3.383728 5.143334 5.012087 9.889191 6.133644 45 H 2.554147 3.924898 3.538971 8.136072 4.485796 46 H 2.767143 4.797974 4.189081 8.574514 5.085191 47 H 2.690778 4.482560 4.395140 9.433943 5.581216 48 H 3.436310 5.707169 5.403769 10.242326 6.526814 21 22 23 24 25 21 C 0.000000 22 C 1.385203 0.000000 23 C 2.411816 1.402741 0.000000 24 C 2.790074 2.427806 1.401745 0.000000 25 C 2.415414 2.790016 2.411793 1.386223 0.000000 26 C 8.038719 9.080457 9.035664 7.927222 6.716366 27 C 8.702546 9.610733 9.366150 8.144269 7.059313 28 C 10.085841 10.994177 10.725083 9.481173 8.420624 29 C 10.849313 11.857325 11.714447 10.524965 9.383024 30 C 10.333166 11.441174 11.461186 10.366237 9.135291 31 C 8.979336 10.111186 10.192694 9.150216 7.887608 32 H 7.922821 8.373480 8.107629 7.346554 6.837442 33 H 9.103570 10.068853 10.130470 9.229311 8.171941 34 H 5.108974 6.003744 5.850935 4.734176 3.541316 35 H 6.804338 8.074435 8.403728 7.546529 6.171363 36 H 2.932344 4.252800 5.275536 5.288168 4.291233 37 H 1.085076 2.133078 3.389864 3.874911 3.403885 38 H 2.147335 1.084662 2.159171 3.410175 3.874649 39 H 3.874843 3.410468 2.158384 1.084778 2.148391 40 H 3.397309 3.874183 3.395171 2.143039 1.084191 41 H 8.253293 9.046862 8.671145 7.397519 6.413862 42 H 11.926517 12.923490 12.751658 11.541532 10.421492 43 H 11.064682 12.224890 12.327787 11.278517 10.014882 44 H 7.098115 8.256967 8.570627 7.793871 6.557330 45 H 5.426013 6.527689 6.827931 6.109300 4.918565 46 H 6.442095 7.429285 7.308234 6.150784 4.920436 47 H 6.779017 7.935141 8.090051 7.124717 5.812747 48 H 7.832578 8.935468 8.935621 7.822568 6.540388 26 27 28 29 30 26 C 0.000000 27 C 1.395911 0.000000 28 C 2.410304 1.386701 0.000000 29 C 2.829280 2.430473 1.386428 0.000000 30 C 2.445868 2.787276 2.383030 1.391386 0.000000 31 C 1.396727 2.380961 2.724299 2.396730 1.385629 32 H 5.638292 5.629433 6.454824 7.218838 7.226502 33 H 3.163232 3.683933 4.097654 4.094847 3.621586 34 H 3.196218 3.611383 4.996521 5.879397 5.636228 35 H 2.765113 4.043005 5.001112 5.058357 4.105298 36 H 7.302316 8.314190 9.602142 10.032831 9.218692 37 H 8.341809 9.146920 10.517389 11.167287 10.526690 38 H 10.058678 10.634546 12.020287 12.854103 12.391849 39 H 8.150252 8.182482 9.464981 10.601092 10.584240 40 H 5.897464 6.123891 7.462344 8.473564 8.317771 41 H 2.147496 1.082750 2.148322 3.405875 3.869937 42 H 3.913246 3.406977 2.148860 1.084163 2.164793 43 H 3.413056 3.871190 3.380956 2.164689 1.084449 44 H 2.742013 3.991974 4.931934 4.989356 4.054719 45 H 3.462761 4.491335 5.717433 6.141308 5.436164 46 H 3.324127 3.653949 4.733632 5.438516 5.221745 47 H 4.007963 4.727077 5.638551 5.958997 5.404778 48 H 2.666614 3.192120 3.927453 4.234300 3.845796 31 32 33 34 35 31 C 0.000000 32 H 6.485885 0.000000 33 H 3.118420 4.162490 0.000000 34 H 4.435591 5.020108 4.971530 0.000000 35 H 2.833863 7.123859 4.783826 3.479599 0.000000 36 H 7.858932 8.741181 8.550649 5.223977 5.207010 37 H 9.149366 8.377517 9.278950 5.637164 6.817712 38 H 11.045744 9.127335 10.908440 7.027145 8.943018 39 H 9.445599 7.402175 9.505398 5.022511 8.084622 40 H 7.129634 6.475855 7.585943 2.757319 5.630154 41 H 3.369531 5.288584 4.240765 3.171405 4.523045 42 H 3.390734 8.002105 4.862010 6.933425 6.065334 43 H 2.136356 8.015612 4.126201 6.557514 4.577489 44 H 2.809096 5.155181 2.682105 3.643059 2.561366 45 H 4.107628 4.597731 3.789304 2.556658 3.021119 46 H 4.247832 7.419811 6.259202 2.651605 3.062893 47 H 4.427760 8.597277 6.840036 3.881778 2.513497 48 H 3.064318 7.889440 5.744997 3.746691 2.475770 36 37 38 39 40 36 H 0.000000 37 H 2.312865 0.000000 38 H 4.712843 2.457188 0.000000 39 H 6.302140 4.959649 4.305822 0.000000 40 H 4.763131 4.300683 4.958827 2.472909 0.000000 41 H 8.210928 8.808441 10.092387 7.334073 5.433695 42 H 11.095616 12.250396 13.925612 11.576172 9.491739 43 H 9.731316 11.175117 13.144403 11.548652 9.238897 44 H 6.034509 7.109552 9.064484 8.308923 6.115125 45 H 4.830500 5.527234 7.346042 6.681091 4.607100 46 H 5.808963 6.878073 8.454567 6.377227 4.041247 47 H 5.372685 6.965343 8.864407 7.543121 5.155856 48 H 6.703278 8.112589 9.924790 8.087700 5.702731 41 42 43 44 45 41 H 0.000000 42 H 4.291289 0.000000 43 H 4.953930 2.522943 0.000000 44 H 4.477062 5.989582 4.533646 0.000000 45 H 4.567110 7.200579 6.087147 1.772236 0.000000 46 H 3.494829 6.393028 6.056471 4.767277 4.408128 47 H 4.896581 6.872469 5.984037 4.909723 4.823196 48 H 3.556774 5.130745 4.542090 4.415796 4.737551 46 47 48 46 H 0.000000 47 H 1.775401 0.000000 48 H 1.774650 1.771091 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2295882 0.0722157 0.0655256 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2351038589 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-53453.chk" B after Tr= -0.000019 -0.000005 0.000009 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40649283. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 2230. Iteration 1 A*A^-1 deviation from orthogonality is 2.35D-15 for 2752 2735. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 2230. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2458 1406. Error on total polarization charges = 0.00935 SCF Done: E(RAPF) = -1794.20712089 A.U. after 4 cycles NFock= 4 Conv=0.36D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000095 0.000000262 0.000000005 2 9 0.000000290 0.000000788 0.000000468 3 9 -0.000000014 0.000000703 0.000000071 4 8 -0.000000032 0.000000059 -0.000000140 5 7 0.000000408 0.000000085 0.000000409 6 7 0.000000423 -0.000000383 0.000000427 7 7 0.000000408 -0.000000099 0.000000559 8 7 -0.000000242 -0.000000010 -0.000000176 9 7 -0.000000476 -0.000001639 -0.000000894 10 6 0.000000447 -0.000000559 0.000000594 11 6 0.000000455 0.000000019 0.000000668 12 6 0.000000321 0.000000038 0.000000319 13 6 0.000000121 0.000000413 0.000000129 14 6 -0.000000026 0.000000361 0.000000029 15 6 -0.000000255 0.000000596 -0.000000191 16 6 -0.000000004 0.000000132 -0.000000073 17 6 -0.000000066 -0.000000070 -0.000000224 18 6 -0.000000110 -0.000000330 -0.000000139 19 6 -0.000000298 -0.000001465 -0.000000675 20 6 -0.000000217 -0.000000519 -0.000000376 21 6 -0.000000177 -0.000000749 -0.000000458 22 6 -0.000000211 -0.000001036 -0.000000529 23 6 -0.000000410 -0.000001084 -0.000000629 24 6 -0.000000429 -0.000000885 -0.000000697 25 6 -0.000000284 -0.000000650 -0.000000446 26 6 0.000000118 0.000000519 0.000000190 27 6 0.000000047 0.000000492 0.000000101 28 6 0.000000008 0.000000703 0.000000243 29 6 0.000000177 0.000000988 0.000000311 30 6 0.000000200 0.000000997 0.000000459 31 6 0.000000100 0.000000797 0.000000387 32 1 0.000000532 -0.000000615 0.000000518 33 1 0.000000568 0.000000277 0.000000759 34 1 -0.000000117 -0.000000089 0.000000018 35 1 0.000000032 0.000000637 0.000000131 36 1 -0.000000104 -0.000000212 -0.000000142 37 1 -0.000000124 -0.000000687 -0.000000268 38 1 -0.000000215 -0.000001206 -0.000000496 39 1 -0.000000424 -0.000000984 -0.000000701 40 1 -0.000000326 -0.000000477 -0.000000486 41 1 -0.000000082 0.000000339 -0.000000023 42 1 0.000000159 0.000001135 0.000000405 43 1 0.000000274 0.000001186 0.000000579 44 1 0.000000338 0.000000293 0.000000454 45 1 0.000000222 -0.000000007 0.000000324 46 1 -0.000000338 0.000000460 -0.000000344 47 1 -0.000000339 0.000000685 -0.000000296 48 1 -0.000000234 0.000000793 -0.000000153 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001639 RMS 0.000000498 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000143 RMS 0.000000034 Search for a local minimum. Step number 57 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 57 DE= 1.41D-11 DEPred=-9.85D-12 R=-1.43D+00 Trust test=-1.43D+00 RLast= 7.57D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 0 0 -1 -1 0 0 0 -1 0 -1 0 -1 0 -1 -1 ITU= 0 -1 0 -1 0 0 -1 -1 0 0 0 -1 0 0 -1 0 0 0 0 0 ITU= 0 0 0 0 1 0 0 1 1 -1 1 -1 1 -1 -1 1 0 Eigenvalues --- 0.00213 0.00263 0.00299 0.00395 0.00480 Eigenvalues --- 0.00808 0.00944 0.01277 0.01430 0.01633 Eigenvalues --- 0.01794 0.01919 0.02047 0.02067 0.02077 Eigenvalues --- 0.02129 0.02141 0.02156 0.02175 0.02186 Eigenvalues --- 0.02193 0.02202 0.02212 0.02228 0.02233 Eigenvalues --- 0.02247 0.02255 0.02273 0.02302 0.02411 Eigenvalues --- 0.02457 0.02492 0.03113 0.04573 0.04681 Eigenvalues --- 0.04883 0.05096 0.05476 0.05556 0.05582 Eigenvalues --- 0.05800 0.06033 0.06119 0.06682 0.07186 Eigenvalues --- 0.07381 0.08471 0.08612 0.09845 0.12556 Eigenvalues --- 0.15034 0.15477 0.15812 0.15917 0.15944 Eigenvalues --- 0.15995 0.16001 0.16002 0.16008 0.16019 Eigenvalues --- 0.16021 0.16133 0.16144 0.16859 0.18537 Eigenvalues --- 0.19070 0.19241 0.20629 0.21975 0.22044 Eigenvalues --- 0.22276 0.22834 0.22962 0.23348 0.23745 Eigenvalues --- 0.23983 0.24587 0.24679 0.24793 0.24964 Eigenvalues --- 0.25059 0.25145 0.25817 0.26196 0.26634 Eigenvalues --- 0.27196 0.28224 0.29376 0.29516 0.30953 Eigenvalues --- 0.32101 0.33577 0.34450 0.34485 0.34529 Eigenvalues --- 0.34630 0.34685 0.34808 0.34892 0.35347 Eigenvalues --- 0.35415 0.35441 0.35459 0.35494 0.35544 Eigenvalues --- 0.35690 0.35957 0.35977 0.36404 0.36928 Eigenvalues --- 0.39432 0.40687 0.41070 0.41917 0.42317 Eigenvalues --- 0.42871 0.43929 0.45356 0.45596 0.46539 Eigenvalues --- 0.46752 0.46811 0.47016 0.47475 0.47533 Eigenvalues --- 0.47963 0.48524 0.49155 0.51103 0.51510 Eigenvalues --- 0.52284 0.53679 0.54106 0.56098 0.59203 Eigenvalues --- 0.63788 0.67606 1.26296 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 57 56 55 54 53 52 51 50 49 48 RFO step: Lambda=-1.90884100D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.13333549D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002001 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28399 0.00000 0.00000 0.00000 0.00000 3.28399 R2 3.24078 0.00000 0.00000 0.00000 0.00000 3.24078 R3 2.56039 -0.00000 0.00000 0.00000 0.00000 2.56039 R4 2.54003 0.00000 0.00000 0.00000 0.00000 2.54003 R5 2.65202 0.00000 0.00000 -0.00000 -0.00000 2.65202 R6 1.84701 0.00000 0.00000 0.00000 0.00000 1.84701 R7 2.55187 0.00000 0.00000 0.00000 0.00000 2.55187 R8 2.54376 -0.00000 0.00000 -0.00000 -0.00000 2.54375 R9 2.73198 -0.00000 0.00000 -0.00000 -0.00000 2.73198 R10 2.49770 -0.00000 0.00000 -0.00000 -0.00000 2.49770 R11 2.56659 0.00000 0.00000 0.00000 0.00000 2.56659 R12 2.49785 -0.00000 0.00000 -0.00000 -0.00000 2.49785 R13 2.46561 -0.00000 0.00000 -0.00000 -0.00000 2.46561 R14 2.60519 -0.00000 0.00000 -0.00000 -0.00000 2.60519 R15 2.19787 -0.00000 0.00000 -0.00000 -0.00000 2.19787 R16 2.04441 0.00000 0.00000 0.00000 0.00000 2.04441 R17 2.04293 -0.00000 0.00000 -0.00000 -0.00000 2.04293 R18 2.93706 -0.00000 0.00000 -0.00000 -0.00000 2.93706 R19 2.06209 0.00000 0.00000 0.00000 0.00000 2.06209 R20 2.06233 0.00000 0.00000 0.00000 0.00000 2.06233 R21 2.95973 0.00000 0.00000 0.00000 0.00000 2.95973 R22 2.88182 0.00000 0.00000 -0.00000 -0.00000 2.88182 R23 2.89967 -0.00000 0.00000 -0.00000 -0.00000 2.89967 R24 2.84265 0.00000 0.00000 -0.00000 -0.00000 2.84265 R25 2.06638 0.00000 0.00000 0.00000 0.00000 2.06638 R26 2.06435 -0.00000 0.00000 -0.00000 -0.00000 2.06435 R27 2.06555 0.00000 0.00000 0.00000 0.00000 2.06555 R28 2.06492 0.00000 0.00000 0.00000 0.00000 2.06492 R29 2.59246 -0.00000 0.00000 -0.00000 -0.00000 2.59246 R30 2.04197 0.00000 0.00000 0.00000 0.00000 2.04197 R31 2.77702 -0.00000 0.00000 -0.00000 -0.00000 2.77702 R32 2.70086 0.00000 0.00000 0.00000 0.00000 2.70086 R33 2.65142 -0.00000 0.00000 -0.00000 -0.00000 2.65142 R34 2.65026 -0.00000 0.00000 -0.00000 -0.00000 2.65026 R35 2.61765 0.00000 0.00000 0.00000 0.00000 2.61765 R36 2.05050 0.00000 0.00000 0.00000 0.00000 2.05050 R37 2.65080 -0.00000 0.00000 -0.00000 -0.00000 2.65080 R38 2.04971 0.00000 0.00000 0.00000 0.00000 2.04971 R39 2.64891 0.00000 0.00000 0.00000 0.00000 2.64891 R40 2.61958 -0.00000 0.00000 -0.00000 -0.00000 2.61958 R41 2.04993 0.00000 0.00000 0.00000 0.00000 2.04993 R42 2.04882 -0.00000 0.00000 0.00000 0.00000 2.04882 R43 2.63789 0.00000 0.00000 0.00000 0.00000 2.63789 R44 2.63943 0.00000 0.00000 -0.00000 -0.00000 2.63943 R45 2.62049 -0.00000 0.00000 -0.00000 -0.00000 2.62049 R46 2.04610 -0.00000 0.00000 -0.00000 -0.00000 2.04610 R47 2.61997 0.00000 0.00000 0.00000 0.00000 2.61997 R48 2.62934 0.00000 0.00000 0.00000 0.00000 2.62934 R49 2.04877 0.00000 0.00000 -0.00000 -0.00000 2.04877 R50 2.61846 0.00000 0.00000 0.00000 0.00000 2.61846 R51 2.04931 0.00000 0.00000 0.00000 0.00000 2.04931 A1 1.56409 -0.00000 0.00000 -0.00000 -0.00000 1.56409 A2 1.85758 -0.00000 0.00000 -0.00000 -0.00000 1.85758 A3 1.91338 0.00000 0.00000 0.00000 0.00000 1.91338 A4 2.11061 0.00000 0.00000 0.00000 0.00000 2.11061 A5 2.25878 -0.00000 0.00000 -0.00000 -0.00000 2.25878 A6 1.78734 -0.00000 0.00000 -0.00000 -0.00000 1.78733 A7 1.78476 0.00000 0.00000 -0.00000 -0.00000 1.78476 A8 1.96107 0.00000 0.00000 0.00000 0.00000 1.96107 A9 2.01072 -0.00000 0.00000 0.00000 0.00000 2.01072 A10 2.12132 0.00000 0.00000 0.00000 0.00000 2.12132 A11 2.15113 -0.00000 0.00000 -0.00000 -0.00000 2.15113 A12 1.92858 0.00000 0.00000 0.00000 0.00000 1.92858 A13 2.14607 0.00000 0.00000 0.00000 0.00000 2.14607 A14 2.20848 -0.00000 0.00000 -0.00000 -0.00000 2.20848 A15 1.96939 0.00000 0.00000 0.00000 0.00000 1.96939 A16 1.89858 -0.00000 0.00000 -0.00000 -0.00000 1.89858 A17 1.85784 -0.00000 0.00000 0.00000 0.00000 1.85784 A18 1.92835 -0.00000 0.00000 -0.00000 -0.00000 1.92835 A19 1.91199 -0.00000 0.00000 0.00000 0.00000 1.91199 A20 1.89515 0.00000 0.00000 -0.00000 -0.00000 1.89515 A21 1.91794 0.00000 0.00000 0.00000 0.00000 1.91794 A22 1.92584 0.00000 0.00000 -0.00000 -0.00000 1.92584 A23 1.87165 0.00000 0.00000 0.00000 0.00000 1.87165 A24 1.90699 -0.00000 0.00000 -0.00000 -0.00000 1.90699 A25 1.91502 0.00000 0.00000 -0.00000 -0.00000 1.91502 A26 1.92623 0.00000 0.00000 0.00000 0.00000 1.92623 A27 1.94689 0.00000 0.00000 -0.00000 -0.00000 1.94689 A28 1.92833 -0.00000 0.00000 -0.00000 -0.00000 1.92833 A29 1.88421 -0.00000 0.00000 -0.00000 -0.00000 1.88421 A30 1.91082 0.00000 0.00000 0.00000 0.00000 1.91082 A31 1.90224 0.00000 0.00000 0.00000 0.00000 1.90224 A32 1.89015 -0.00000 0.00000 0.00000 0.00000 1.89015 A33 1.92431 -0.00000 0.00000 0.00000 0.00000 1.92431 A34 1.92629 0.00000 0.00000 0.00000 0.00000 1.92629 A35 1.93096 -0.00000 0.00000 -0.00000 -0.00000 1.93095 A36 1.89643 0.00000 0.00000 0.00000 0.00000 1.89643 A37 1.89567 0.00000 0.00000 -0.00000 -0.00000 1.89567 A38 1.88930 -0.00000 0.00000 0.00000 0.00000 1.88930 A39 1.98177 -0.00000 0.00000 0.00000 0.00000 1.98177 A40 2.14274 -0.00000 0.00000 0.00000 0.00000 2.14274 A41 2.15838 0.00000 0.00000 -0.00000 -0.00000 2.15838 A42 1.92822 0.00000 0.00000 -0.00000 -0.00000 1.92822 A43 2.10590 0.00000 0.00000 0.00000 0.00000 2.10590 A44 2.24879 -0.00000 0.00000 -0.00000 -0.00000 2.24879 A45 1.98955 -0.00000 0.00000 0.00000 0.00000 1.98955 A46 2.08860 0.00000 0.00000 0.00000 0.00000 2.08860 A47 2.20493 -0.00000 0.00000 -0.00000 -0.00000 2.20493 A48 2.11548 -0.00000 0.00000 -0.00000 -0.00000 2.11548 A49 2.09345 0.00000 0.00000 -0.00000 -0.00000 2.09345 A50 2.07426 0.00000 0.00000 0.00000 0.00000 2.07426 A51 2.10897 -0.00000 0.00000 -0.00000 -0.00000 2.10897 A52 2.09847 0.00000 0.00000 -0.00000 -0.00000 2.09847 A53 2.07560 0.00000 0.00000 0.00000 0.00000 2.07560 A54 2.09063 -0.00000 0.00000 -0.00000 -0.00000 2.09063 A55 2.09951 0.00000 0.00000 0.00000 0.00000 2.09951 A56 2.09301 -0.00000 0.00000 -0.00000 -0.00000 2.09301 A57 2.09417 0.00000 0.00000 0.00000 0.00000 2.09417 A58 2.09597 0.00000 0.00000 -0.00000 -0.00000 2.09597 A59 2.09304 -0.00000 0.00000 0.00000 0.00000 2.09304 A60 2.09057 0.00000 0.00000 -0.00000 -0.00000 2.09057 A61 2.09303 -0.00000 0.00000 -0.00000 -0.00000 2.09303 A62 2.09958 0.00000 0.00000 0.00000 0.00000 2.09958 A63 2.10886 -0.00000 0.00000 -0.00000 -0.00000 2.10886 A64 2.08274 0.00000 0.00000 -0.00000 -0.00000 2.08274 A65 2.09156 0.00000 0.00000 0.00000 0.00000 2.09156 A66 2.09976 0.00000 0.00000 0.00000 0.00000 2.09976 A67 2.14152 -0.00000 0.00000 -0.00000 -0.00000 2.14152 A68 2.04182 0.00000 0.00000 -0.00000 -0.00000 2.04182 A69 2.09510 -0.00000 0.00000 -0.00000 -0.00000 2.09510 A70 2.08655 -0.00000 0.00000 0.00000 0.00000 2.08655 A71 2.10154 0.00000 0.00000 -0.00000 -0.00000 2.10154 A72 2.07013 0.00000 0.00000 0.00000 0.00000 2.07013 A73 2.07623 -0.00000 0.00000 -0.00000 -0.00000 2.07623 A74 2.13682 0.00000 0.00000 0.00000 0.00000 2.13682 A75 2.06226 -0.00000 0.00000 -0.00000 -0.00000 2.06226 A76 2.10090 0.00000 0.00000 -0.00000 -0.00000 2.10090 A77 2.12003 0.00000 0.00000 0.00000 0.00000 2.12003 A78 2.08259 -0.00000 0.00000 -0.00000 -0.00000 2.08259 A79 2.11945 0.00000 0.00000 0.00000 0.00000 2.11945 A80 2.08114 -0.00000 0.00000 -0.00000 -0.00000 2.08114 A81 2.08334 -0.00000 0.00000 -0.00000 -0.00000 2.08334 A82 2.05206 0.00000 0.00000 -0.00000 -0.00000 2.05206 A83 2.14778 0.00000 0.00000 0.00000 0.00000 2.14778 A84 3.14103 0.00000 0.00000 0.00000 0.00000 3.14103 A85 3.14245 0.00000 0.00000 0.00000 0.00000 3.14245 D1 0.00082 0.00000 0.00000 0.00000 0.00000 0.00082 D2 3.11686 0.00000 0.00000 0.00000 0.00000 3.11687 D3 0.00676 -0.00000 0.00000 -0.00000 -0.00000 0.00676 D4 -3.11186 -0.00000 0.00000 0.00000 0.00000 -3.11186 D5 1.27053 -0.00000 0.00000 -0.00000 -0.00000 1.27052 D6 -0.83348 0.00000 0.00000 -0.00000 -0.00000 -0.83348 D7 -2.93207 -0.00000 0.00000 -0.00000 -0.00000 -2.93207 D8 0.00187 -0.00000 0.00000 -0.00000 -0.00000 0.00187 D9 3.11518 -0.00000 0.00000 0.00000 0.00000 3.11518 D10 -0.00285 -0.00000 0.00000 0.00000 0.00000 -0.00285 D11 -3.13384 0.00000 0.00000 0.00000 0.00000 -3.13384 D12 -3.11304 -0.00000 0.00000 -0.00000 -0.00000 -3.11304 D13 0.03915 0.00000 0.00000 -0.00000 -0.00000 0.03915 D14 -1.56342 0.00000 0.00000 0.00001 0.00001 -1.56341 D15 2.57339 0.00000 0.00000 0.00002 0.00002 2.57341 D16 0.53430 0.00000 0.00000 0.00002 0.00002 0.53432 D17 1.54369 0.00000 0.00000 0.00002 0.00002 1.54370 D18 -0.60268 0.00000 0.00000 0.00002 0.00002 -0.60266 D19 -2.64177 0.00000 0.00000 0.00002 0.00002 -2.64175 D20 -0.00034 0.00000 0.00000 0.00000 0.00000 -0.00034 D21 3.13368 -0.00000 0.00000 -0.00000 -0.00000 3.13367 D22 -0.00129 -0.00000 0.00000 -0.00000 -0.00000 -0.00129 D23 -3.13516 0.00000 0.00000 0.00000 0.00000 -3.13516 D24 0.00243 0.00000 0.00000 -0.00000 -0.00000 0.00243 D25 3.13295 -0.00000 0.00000 -0.00000 -0.00000 3.13295 D26 -0.00822 -0.00000 0.00000 -0.00000 -0.00000 -0.00822 D27 -3.12400 -0.00000 0.00000 -0.00000 -0.00000 -3.12400 D28 0.01375 -0.00000 0.00000 0.00000 0.00000 0.01375 D29 3.14111 0.00000 0.00000 -0.00000 -0.00000 3.14111 D30 0.92107 0.00000 0.00000 0.00001 0.00001 0.92107 D31 3.03642 0.00000 0.00000 0.00001 0.00001 3.03643 D32 -1.13276 -0.00000 0.00000 0.00001 0.00001 -1.13276 D33 3.05077 0.00000 0.00000 0.00000 0.00000 3.05077 D34 -1.11706 0.00000 0.00000 0.00000 0.00000 -1.11706 D35 0.99694 -0.00000 0.00000 0.00000 0.00000 0.99694 D36 -1.14529 0.00000 0.00000 0.00000 0.00000 -1.14529 D37 0.97006 -0.00000 0.00000 0.00000 0.00000 0.97006 D38 3.08406 -0.00000 0.00000 0.00000 0.00000 3.08407 D39 -1.05489 -0.00000 0.00000 0.00000 0.00000 -1.05488 D40 1.07487 0.00000 0.00000 0.00000 0.00000 1.07487 D41 3.13880 -0.00000 0.00000 0.00000 0.00000 3.13880 D42 3.11775 0.00000 0.00000 0.00000 0.00000 3.11775 D43 -1.03568 0.00000 0.00000 0.00000 0.00000 -1.03568 D44 1.02825 -0.00000 0.00000 0.00000 0.00000 1.02825 D45 1.01057 0.00000 0.00000 0.00000 0.00000 1.01057 D46 3.14032 0.00000 0.00000 0.00000 0.00000 3.14033 D47 -1.07893 0.00000 0.00000 0.00000 0.00000 -1.07892 D48 -0.01249 -0.00000 0.00000 -0.00000 -0.00000 -0.01249 D49 -3.14007 -0.00000 0.00000 -0.00000 -0.00000 -3.14008 D50 2.06998 0.00000 0.00000 -0.00000 -0.00000 2.06998 D51 -1.05761 0.00000 0.00000 -0.00000 -0.00000 -1.05761 D52 -2.11083 -0.00000 0.00000 -0.00000 -0.00000 -2.11083 D53 1.04477 -0.00000 0.00000 -0.00000 -0.00000 1.04477 D54 1.00718 0.00000 0.00000 0.00000 0.00000 1.00718 D55 3.10242 0.00000 0.00000 0.00000 0.00000 3.10242 D56 -1.09013 0.00000 0.00000 0.00000 0.00000 -1.09013 D57 -1.13264 -0.00000 0.00000 0.00000 0.00000 -1.13264 D58 0.96261 0.00000 0.00000 0.00000 0.00000 0.96261 D59 3.05324 0.00000 0.00000 0.00000 0.00000 3.05324 D60 3.08600 -0.00000 0.00000 0.00000 0.00000 3.08600 D61 -1.10194 -0.00000 0.00000 0.00000 0.00000 -1.10194 D62 0.98869 -0.00000 0.00000 0.00000 0.00000 0.98869 D63 2.36178 -0.00000 0.00000 -0.00001 -0.00001 2.36177 D64 -0.80795 -0.00000 0.00000 -0.00000 -0.00000 -0.80796 D65 -1.77057 -0.00000 0.00000 -0.00001 -0.00001 -1.77058 D66 1.34288 -0.00000 0.00000 -0.00000 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3.14057 D85 0.00632 -0.00000 0.00000 0.00000 0.00000 0.00632 D86 3.13841 -0.00000 0.00000 -0.00000 -0.00000 3.13841 D87 -3.11651 -0.00000 0.00000 0.00000 0.00000 -3.11651 D88 0.01558 0.00000 0.00000 0.00000 0.00000 0.01558 D89 3.13927 0.00000 0.00000 0.00000 0.00000 3.13927 D90 0.00104 0.00000 0.00000 0.00000 0.00000 0.00104 D91 0.00714 0.00000 0.00000 0.00000 0.00000 0.00714 D92 -3.13109 0.00000 0.00000 0.00000 0.00000 -3.13109 D93 3.14085 0.00000 0.00000 -0.00000 -0.00000 3.14085 D94 0.00279 0.00000 0.00000 0.00000 0.00000 0.00279 D95 -0.00411 0.00000 0.00000 -0.00000 -0.00000 -0.00411 D96 3.14101 0.00000 0.00000 -0.00000 -0.00000 3.14101 D97 -0.00013 -0.00000 0.00000 -0.00000 -0.00000 -0.00013 D98 -3.13335 0.00000 0.00000 -0.00000 -0.00000 -3.13335 D99 3.13792 -0.00000 0.00000 -0.00000 -0.00000 3.13792 D100 0.00470 0.00000 0.00000 -0.00000 -0.00000 0.00470 D101 -3.12829 0.00000 0.00000 -0.00000 -0.00000 -3.12829 D102 0.01275 0.00000 0.00000 -0.00000 -0.00000 0.01275 D103 0.00008 0.00000 0.00000 -0.00000 -0.00000 0.00008 D104 3.14111 -0.00000 0.00000 -0.00000 -0.00000 3.14111 D105 -0.01083 -0.00000 0.00000 0.00000 0.00000 -0.01083 D106 3.12856 -0.00000 0.00000 0.00000 0.00000 3.12856 D107 -3.13886 -0.00000 0.00000 0.00000 0.00000 -3.13885 D108 0.00054 -0.00000 0.00000 0.00000 0.00000 0.00054 D109 3.14109 -0.00000 0.00000 -0.00000 -0.00000 3.14109 D110 -0.00063 -0.00000 0.00000 0.00000 0.00000 -0.00063 D111 0.00006 0.00000 0.00000 -0.00000 -0.00000 0.00006 D112 3.14153 0.00000 0.00000 0.00000 0.00000 3.14153 D113 -3.14116 0.00000 0.00000 0.00000 0.00000 -3.14116 D114 0.00016 0.00000 0.00000 0.00000 0.00000 0.00016 D115 0.00055 -0.00000 0.00000 0.00000 0.00000 0.00055 D116 -3.14131 -0.00000 0.00000 0.00000 0.00000 -3.14131 D117 0.00006 0.00000 0.00000 0.00000 0.00000 0.00006 D118 -3.14080 0.00000 0.00000 -0.00000 -0.00000 -3.14080 D119 -3.14126 0.00000 0.00000 -0.00000 -0.00000 -3.14126 D120 0.00106 0.00000 0.00000 -0.00000 -0.00000 0.00106 D121 3.13882 -0.00000 0.00000 -0.00000 -0.00000 3.13882 D122 -0.00061 -0.00000 0.00000 -0.00000 -0.00000 -0.00061 D123 -0.00349 -0.00000 0.00000 -0.00000 -0.00000 -0.00349 D124 3.14026 0.00000 0.00000 -0.00000 -0.00000 3.14026 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 0.000020 0.000004 NO Predicted change in Energy=-7.708157D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965002 7.977808 6.696178 2 9 0 -2.000555 10.814031 2.790447 3 9 0 2.384595 9.355882 -0.047431 4 8 0 1.084289 8.430108 4.473324 5 7 0 1.112230 11.209734 5.093614 6 7 0 2.117111 10.937279 5.953581 7 7 0 2.694586 12.634686 4.573023 8 7 0 -0.488042 7.380426 6.491698 9 7 0 3.764717 4.202456 11.976113 10 6 0 3.038849 11.816508 5.600996 11 6 0 1.474406 12.219256 4.280183 12 6 0 -0.110569 10.438698 5.111383 13 6 0 -0.053996 9.196425 4.179093 14 6 0 -1.351648 8.342113 4.377330 15 6 0 -1.365899 7.116374 3.454368 16 6 0 -1.473549 7.894169 5.808170 17 6 0 -2.183208 7.277924 8.052647 18 6 0 -0.863213 7.031636 7.771602 19 6 0 2.980863 4.684896 11.265098 20 6 0 0.124512 6.436283 8.682369 21 6 0 -0.109832 6.366583 10.063976 22 6 0 0.820469 5.791120 10.913782 23 6 0 2.016709 5.277015 10.391876 24 6 0 2.266416 5.348564 9.014408 25 6 0 1.326435 5.923412 8.173219 26 6 0 0.067776 9.647529 2.727445 27 6 0 1.184460 9.289985 1.969985 28 6 0 1.297015 9.716452 0.655299 29 6 0 0.330567 10.498861 0.042114 30 6 0 -0.788110 10.862854 0.785098 31 6 0 -0.898398 10.436317 2.098822 32 1 0 3.991812 11.872401 6.110065 33 1 0 0.826361 12.616685 3.511547 34 1 0 0.907649 7.989445 5.327673 35 1 0 -2.211409 8.975224 4.141364 36 1 0 -2.733400 7.070028 8.959114 37 1 0 -1.019816 6.780994 10.485382 38 1 0 0.631583 5.744550 11.980856 39 1 0 3.191745 4.951480 8.610883 40 1 0 1.515245 5.972318 7.106716 41 1 0 1.959311 8.679505 2.416376 42 1 0 0.452554 10.813421 -0.988215 43 1 0 -1.576569 11.472908 0.358253 44 1 0 -0.940313 11.089420 4.830620 45 1 0 -0.256496 10.114572 6.143208 46 1 0 -0.483917 6.497373 3.634079 47 1 0 -2.259244 6.513437 3.636407 48 1 0 -1.368436 7.423864 2.405819 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.922301 0.000000 3 F 8.717427 5.423033 0.000000 4 O 4.641380 4.246342 4.794276 0.000000 5 N 5.444022 3.892376 5.611241 2.848133 0.000000 6 N 5.927714 5.193821 6.211644 3.089302 1.350393 7 N 7.630545 5.341976 5.674086 4.503495 2.192111 8 N 2.556170 5.270350 7.410444 2.765482 4.379396 9 N 9.349872 12.701485 13.154016 9.019400 10.173810 10 C 7.209804 5.856598 6.195762 4.069356 2.082660 11 C 6.598125 4.033525 5.268359 3.814071 1.346097 12 C 4.088440 3.016565 5.831956 2.422651 1.445700 13 C 4.036669 2.886880 4.882178 1.403391 2.499969 14 C 2.848277 3.008264 5.879265 2.439416 3.847988 15 C 3.715983 3.810018 5.598589 2.961012 5.058048 16 C 1.737811 4.232018 7.163096 2.934549 4.264952 17 C 1.714949 6.342568 9.528589 4.981528 5.922408 18 C 2.543481 6.357040 8.779958 4.077638 5.341395 19 C 8.189726 11.584495 12.253447 7.984473 9.173468 20 C 3.983259 7.641683 9.478473 4.755268 6.053147 21 C 4.700011 8.732631 10.835065 6.077784 7.046563 22 C 6.074502 9.958734 11.631948 6.965153 7.957441 23 C 6.765346 10.226371 11.213903 6.770573 8.005424 24 C 6.297210 9.317513 9.909062 5.613803 7.145494 25 C 4.981830 7.997578 8.971101 4.475644 6.121687 26 C 5.266550 2.375434 3.626658 2.358709 3.021609 27 C 6.424698 3.624940 2.348326 2.648798 3.667112 28 C 7.594727 4.078909 1.344125 4.034507 4.686435 29 C 7.841750 3.617567 2.352329 4.948076 5.160813 30 C 6.928435 2.343892 3.609727 4.798661 4.721751 31 C 5.608101 1.354903 4.068389 3.687030 3.689117 32 H 7.994287 6.931700 6.843301 4.793953 3.124786 33 H 6.784945 3.429432 5.072205 4.303367 2.136391 34 H 4.107355 4.782619 5.739361 0.977393 3.235259 35 H 2.844260 2.291428 6.230101 3.356930 4.116599 36 H 2.449200 7.253073 10.608339 6.045402 6.846030 37 H 4.424271 8.742954 11.364867 6.579641 7.295924 38 H 6.771314 10.820878 12.680476 7.986251 8.805303 39 H 7.122520 9.757405 9.747649 5.801864 7.474043 40 H 4.925763 7.377886 7.961539 3.627838 5.625436 41 H 6.561855 4.514052 2.590116 2.249199 3.779842 42 H 8.875263 4.505112 2.596590 5.992302 6.130325 43 H 7.369719 2.555279 4.509679 5.768241 5.451839 44 H 4.154731 2.315655 6.152687 3.361341 2.072818 45 H 3.493929 3.843434 6.773107 2.724635 2.043144 46 H 4.209979 4.652466 5.472929 2.626608 5.185005 47 H 3.464776 4.390635 6.573842 3.943764 5.962005 48 H 4.611188 3.469977 4.882251 3.361988 5.264101 6 7 8 9 10 6 N 0.000000 7 N 2.262876 0.000000 8 N 4.441576 6.435657 0.000000 9 N 9.183863 11.271797 7.633103 0.000000 10 C 1.321727 1.358182 5.736823 9.957047 0.000000 11 C 2.203814 1.321808 5.670651 11.346451 2.086681 12 C 2.433195 3.602927 3.376504 10.051521 3.472307 13 C 3.300468 4.419448 2.972270 10.015778 4.295619 14 C 4.609962 5.902244 2.478146 10.052634 5.731078 15 C 5.742538 6.941952 3.172653 10.365051 6.789778 16 C 4.708981 6.432063 1.304747 8.894475 5.982425 17 C 6.024093 8.037136 2.306655 7.760792 7.340247 18 C 5.238471 7.367700 1.378609 6.862937 6.544664 19 C 8.249278 10.395431 6.487260 1.163064 9.107432 20 C 5.628117 7.868431 2.462858 5.393499 6.850916 21 C 6.538034 8.792294 3.732572 4.832375 7.715833 22 C 7.264147 9.515878 4.877799 3.510128 8.333800 23 C 7.193548 9.404992 5.090138 2.592299 8.170818 24 C 6.373750 8.543816 4.252008 3.511433 7.354070 25 C 5.539930 7.737858 2.871016 4.834140 6.654117 26 C 4.033755 4.385133 4.429254 11.351390 4.667873 27 C 4.410494 4.499257 5.185515 11.517955 4.796491 28 C 5.498615 5.081128 6.535058 12.831778 5.648375 29 C 6.191074 5.538905 7.210540 13.923305 6.322354 30 C 5.929509 5.442145 6.691982 13.795940 6.224786 31 C 4.919698 4.885083 5.366957 12.576428 5.447208 32 H 2.100819 2.150900 6.355515 9.658682 1.081856 33 H 3.232641 2.148794 6.166633 12.291544 3.146614 34 H 3.247197 5.033975 1.916719 8.167367 4.388979 35 H 5.086244 6.135697 3.322265 10.948821 6.145619 36 H 6.893208 8.925594 3.350540 7.716915 8.192978 37 H 6.903060 9.111447 4.073280 5.635858 8.104714 38 H 8.093162 10.325015 5.836138 3.492077 9.130511 39 H 6.636708 8.693856 4.891990 3.494868 7.497427 40 H 5.132524 7.224790 2.524713 5.648324 6.224397 41 H 4.199317 4.564561 4.928021 10.709436 4.598695 42 H 7.139652 6.266665 8.283675 14.924781 7.149323 43 H 6.725910 6.112019 7.453351 14.709299 6.993319 44 H 3.260680 3.958118 4.089054 10.982971 4.117751 45 H 2.519288 4.186327 2.765974 9.227462 3.748317 46 H 5.644308 6.975035 2.990951 9.638831 6.676215 47 H 6.640193 7.930156 3.470088 10.544166 7.749321 48 H 6.089314 6.953962 4.179879 11.327721 6.994901 11 12 13 14 15 11 C 0.000000 12 C 2.524565 0.000000 13 C 3.388767 1.554223 0.000000 14 C 4.798777 2.544559 1.566221 0.000000 15 C 5.898196 3.919106 2.563772 1.534438 0.000000 16 C 5.452666 2.969488 2.522874 1.504266 2.481318 17 C 7.212932 4.789296 4.818569 3.915603 4.673143 18 C 6.675768 4.387632 4.271682 3.671104 4.347228 19 C 10.383884 8.973929 8.931726 8.921168 9.263581 20 C 7.392175 5.369034 5.284860 4.934025 5.478672 21 C 8.379491 6.411731 6.530159 6.146769 6.769550 22 C 9.260303 7.492306 7.597159 7.345125 7.885390 23 C 9.265074 7.684522 7.632055 7.544231 7.934375 24 C 8.381324 6.840550 6.600804 6.599562 6.872621 25 C 7.403734 5.641598 5.345208 5.237464 5.562318 26 C 3.317134 2.518118 1.524993 2.537912 2.998431 27 C 3.741886 3.586785 2.534302 3.622929 3.665011 28 C 4.408546 4.728596 3.809564 4.770507 4.656855 29 C 4.714801 5.088783 4.354173 5.125964 5.095359 30 C 4.378861 4.399514 3.851638 4.424459 4.636265 31 C 3.683396 3.113874 2.564737 3.127735 3.616364 32 H 3.131471 4.458968 5.220925 6.634596 7.640522 33 H 1.081069 2.860234 3.594277 4.874964 5.921376 34 H 4.394286 2.661276 1.923745 2.476278 3.072547 35 H 4.912051 2.737923 2.169051 1.093480 2.154570 36 H 8.130964 5.747366 5.877871 4.951786 5.672251 37 H 8.619764 6.563946 6.821758 6.313121 7.047511 38 H 10.096165 8.353171 8.558795 8.276119 8.864132 39 H 8.632775 7.298037 6.942273 7.075436 7.214468 40 H 6.856763 5.154917 4.629077 4.613518 4.790564 41 H 4.029733 3.826517 2.725396 3.862852 3.818092 42 H 5.547664 6.136989 5.438046 6.176697 6.058999 43 H 5.024641 5.080452 4.701002 5.099554 5.348803 44 H 2.722202 1.091211 2.189401 2.814669 4.226143 45 H 3.300997 1.091336 2.177555 2.731171 4.177299 46 H 6.082140 4.225620 2.786890 2.169896 1.092406 47 H 6.849158 4.711692 3.515118 2.171809 1.093040 48 H 5.881392 4.241643 2.830940 2.174930 1.092708 16 17 18 19 20 16 C 0.000000 17 C 2.433321 0.000000 18 C 2.229695 1.371871 0.000000 19 C 7.740754 6.611449 5.699879 0.000000 20 C 3.597256 2.535838 1.469538 4.230436 0.000000 21 C 4.722830 3.029005 2.502969 3.717952 1.403073 22 C 5.979348 4.406671 3.774514 2.452439 2.424829 23 C 6.327855 5.207199 4.270653 1.429236 2.801201 24 C 5.545034 4.944347 3.764555 2.452854 2.425106 25 C 4.161400 3.763885 2.486768 3.718974 1.402459 26 C 3.865336 6.248178 5.757878 10.295889 6.765829 27 C 4.872882 7.237980 6.553768 10.527728 7.370428 28 C 6.127709 8.531068 7.906743 11.862535 8.750321 29 C 6.579259 8.992338 8.555217 12.914396 9.549922 30 C 5.874877 8.222852 7.968383 12.735884 9.099138 31 C 4.533496 6.861066 6.616157 11.495571 7.771082 32 H 6.766656 7.938117 7.054429 8.902619 7.150115 33 H 5.732907 7.627678 7.224645 11.299235 8.088718 34 H 2.431061 4.181524 3.166408 7.104314 3.778836 35 H 2.119283 4.263773 4.332874 9.803785 5.702936 36 H 3.492117 1.080562 2.215685 6.607513 2.940388 37 H 4.829217 2.742009 2.729825 4.583341 2.163138 38 H 6.866913 5.070020 4.648529 2.674750 3.408171 39 H 6.187050 5.883374 4.634018 2.675892 3.408471 40 H 3.783202 4.034593 2.687245 4.593216 2.152228 41 H 4.889330 7.133894 6.273799 9.762190 6.903709 42 H 7.643479 10.059035 9.631591 13.931794 10.620130 43 H 6.520705 8.784623 8.671305 13.631089 9.876851 44 H 3.383722 5.143320 5.012078 9.889189 6.133637 45 H 2.554146 3.924889 3.538965 8.136070 4.485791 46 H 2.767143 4.797978 4.189082 8.574511 5.085190 47 H 2.690779 4.482566 4.395142 9.433940 5.581217 48 H 3.436310 5.707173 5.403770 10.242323 6.526813 21 22 23 24 25 21 C 0.000000 22 C 1.385203 0.000000 23 C 2.411816 1.402741 0.000000 24 C 2.790074 2.427806 1.401745 0.000000 25 C 2.415414 2.790016 2.411793 1.386223 0.000000 26 C 8.038709 9.080449 9.035665 7.927233 6.716378 27 C 8.702538 9.610726 9.366153 8.144282 7.059327 28 C 10.085833 10.994171 10.725087 9.481186 8.420637 29 C 10.849304 11.857318 11.714449 10.524976 9.383036 30 C 10.333155 11.441165 11.461187 10.366247 9.135301 31 C 8.979324 10.111177 10.192694 9.150225 7.887617 32 H 7.922811 8.373476 8.107654 7.346608 6.837492 33 H 9.103546 10.068836 10.130479 9.229345 8.171974 34 H 5.108965 6.003737 5.850935 4.734186 3.541329 35 H 6.804334 8.074432 8.403727 7.546532 6.171366 36 H 2.932348 4.252801 5.275532 5.288162 4.291226 37 H 1.085076 2.133079 3.389864 3.874911 3.403885 38 H 2.147336 1.084662 2.159171 3.410175 3.874649 39 H 3.874843 3.410468 2.158383 1.084778 2.148391 40 H 3.397309 3.874184 3.395171 2.143039 1.084191 41 H 8.253287 9.046858 8.671149 7.397534 6.413877 42 H 11.926508 12.923483 12.751661 11.541544 10.421504 43 H 11.064671 12.224881 12.327787 11.278526 10.014891 44 H 7.098091 8.256948 8.570624 7.793883 6.557343 45 H 5.425989 6.527670 6.827928 6.109313 4.918581 46 H 6.442098 7.429287 7.308230 6.150776 4.920428 47 H 6.779025 7.935147 8.090048 7.124706 5.812736 48 H 7.832579 8.935468 8.935618 7.822562 6.540382 26 27 28 29 30 26 C 0.000000 27 C 1.395911 0.000000 28 C 2.410304 1.386701 0.000000 29 C 2.829280 2.430473 1.386428 0.000000 30 C 2.445868 2.787276 2.383030 1.391386 0.000000 31 C 1.396727 2.380961 2.724299 2.396730 1.385629 32 H 5.638282 5.629419 6.454805 7.218819 7.226487 33 H 3.163251 3.683963 4.097685 4.094870 3.621598 34 H 3.196219 3.611385 4.996522 5.879398 5.636228 35 H 2.765112 4.043005 5.001110 5.058355 4.105295 36 H 7.302314 8.314190 9.602142 10.032830 9.218689 37 H 8.341790 9.146904 10.517373 11.167269 10.526670 38 H 10.058665 10.634534 12.020276 12.854090 12.391835 39 H 8.150270 8.182503 9.465003 10.601112 10.584258 40 H 5.897487 6.123916 7.462368 8.473585 8.317791 41 H 2.147496 1.082750 2.148322 3.405875 3.869937 42 H 3.913246 3.406977 2.148860 1.084163 2.164793 43 H 3.413056 3.871190 3.380956 2.164689 1.084449 44 H 2.742013 3.991974 4.931935 4.989357 4.054720 45 H 3.462761 4.491334 5.717432 6.141308 5.436164 46 H 3.324129 3.653953 4.733636 5.438520 5.221748 47 H 4.007964 4.727080 5.638554 5.958999 5.404779 48 H 2.666615 3.192121 3.927455 4.234302 3.845799 31 32 33 34 35 31 C 0.000000 32 H 6.485874 0.000000 33 H 3.118428 4.162490 0.000000 34 H 4.435591 5.020114 4.971546 0.000000 35 H 2.833861 7.123859 4.783822 3.479599 0.000000 36 H 7.858928 8.741186 8.550631 5.223976 5.207011 37 H 9.149345 8.377483 9.278902 5.637148 6.817705 38 H 11.045729 9.127315 10.908408 7.027134 8.943014 39 H 9.445616 7.402253 9.505453 5.022529 8.084627 40 H 7.129654 6.475930 7.586001 2.757348 5.630160 41 H 3.369531 5.288570 4.240798 3.171407 4.523045 42 H 3.390734 8.002085 4.862032 6.933426 6.065332 43 H 2.136356 8.015597 4.126205 6.557514 4.577486 44 H 2.809096 5.155181 2.682095 3.643058 2.561363 45 H 4.107629 4.597736 3.789299 2.556657 3.021122 46 H 4.247834 7.419810 6.259219 2.651603 3.062893 47 H 4.427761 8.597277 6.840044 3.881777 2.513497 48 H 3.064320 7.889434 5.745012 3.746688 2.475770 36 37 38 39 40 36 H 0.000000 37 H 2.312878 0.000000 38 H 4.712848 2.457190 0.000000 39 H 6.302132 4.959649 4.305822 0.000000 40 H 4.763122 4.300682 4.958828 2.472910 0.000000 41 H 8.210930 8.808427 10.092378 7.334097 5.433722 42 H 11.095614 12.250378 13.925599 11.576192 9.491760 43 H 9.731311 11.175096 13.144388 11.548669 9.238915 44 H 6.034495 7.109513 9.064456 8.308947 6.115154 45 H 4.830490 5.527194 7.346014 6.681116 4.607134 46 H 5.808968 6.878080 8.454571 6.377215 4.041230 47 H 5.372693 6.965359 8.864417 7.543104 5.155834 48 H 6.703283 8.112592 9.924792 8.087692 5.702722 41 42 43 44 45 41 H 0.000000 42 H 4.291289 0.000000 43 H 4.953930 2.522943 0.000000 44 H 4.477062 5.989583 4.533647 0.000000 45 H 4.567110 7.200579 6.087148 1.772236 0.000000 46 H 3.494834 6.393032 6.056474 4.767274 4.408127 47 H 4.896584 6.872470 5.984037 4.909719 4.823197 48 H 3.556775 5.130748 4.542092 4.415795 4.737552 46 47 48 46 H 0.000000 47 H 1.775401 0.000000 48 H 1.774650 1.771091 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2295883 0.0722156 0.0655257 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2349206419 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-53453.chk" B after Tr= 0.000017 0.000005 -0.000008 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40649283. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 3191. Iteration 1 A*A^-1 deviation from orthogonality is 2.92D-15 for 1362 733. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 3191. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2458 1406. Error on total polarization charges = 0.00935 SCF Done: E(RAPF) = -1794.20712089 A.U. after 3 cycles NFock= 3 Conv=0.77D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000004 0.000000215 0.000000043 2 9 0.000000241 0.000000826 0.000000454 3 9 -0.000000023 0.000000688 0.000000099 4 8 -0.000000032 0.000000076 -0.000000049 5 7 0.000000350 -0.000000163 0.000000590 6 7 0.000000275 -0.000000250 0.000000338 7 7 0.000000724 -0.000000167 0.000000704 8 7 -0.000000083 -0.000000089 -0.000000209 9 7 -0.000000485 -0.000001629 -0.000000901 10 6 0.000000437 -0.000000394 0.000000486 11 6 0.000000466 -0.000000000 0.000000621 12 6 0.000000321 0.000000202 0.000000344 13 6 0.000000041 0.000000252 0.000000148 14 6 -0.000000067 0.000000393 -0.000000010 15 6 -0.000000274 0.000000634 -0.000000202 16 6 -0.000000134 0.000000212 -0.000000028 17 6 -0.000000131 -0.000000103 -0.000000150 18 6 -0.000000160 -0.000000207 -0.000000267 19 6 -0.000000192 -0.000001527 -0.000000579 20 6 -0.000000218 -0.000000547 -0.000000410 21 6 -0.000000202 -0.000000768 -0.000000371 22 6 -0.000000415 -0.000000987 -0.000000449 23 6 -0.000000359 -0.000001106 -0.000000676 24 6 -0.000000314 -0.000000895 -0.000000739 25 6 -0.000000352 -0.000000570 -0.000000526 26 6 0.000000097 0.000000523 0.000000203 27 6 0.000000001 0.000000493 0.000000145 28 6 0.000000031 0.000000754 0.000000130 29 6 0.000000140 0.000000956 0.000000379 30 6 0.000000196 0.000000990 0.000000496 31 6 0.000000201 0.000000780 0.000000306 32 1 0.000000472 -0.000000635 0.000000495 33 1 0.000000508 0.000000305 0.000000680 34 1 -0.000000068 -0.000000061 -0.000000116 35 1 0.000000043 0.000000594 0.000000162 36 1 -0.000000139 -0.000000184 -0.000000205 37 1 -0.000000105 -0.000000746 -0.000000271 38 1 -0.000000225 -0.000001234 -0.000000483 39 1 -0.000000384 -0.000000964 -0.000000713 40 1 -0.000000292 -0.000000456 -0.000000470 41 1 -0.000000052 0.000000301 0.000000004 42 1 0.000000157 0.000001139 0.000000408 43 1 0.000000294 0.000001184 0.000000571 44 1 0.000000351 0.000000292 0.000000536 45 1 0.000000246 -0.000000041 0.000000276 46 1 -0.000000322 0.000000440 -0.000000336 47 1 -0.000000323 0.000000693 -0.000000298 48 1 -0.000000237 0.000000781 -0.000000161 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001629 RMS 0.000000497 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000228 RMS 0.000000042 Search for a local minimum. Step number 58 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 58 DE= -1.50D-11 DEPred=-7.71D-12 R= 1.95D+00 Trust test= 1.95D+00 RLast= 6.79D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 0 0 -1 -1 0 0 0 -1 0 -1 0 -1 0 -1 ITU= -1 0 -1 0 -1 0 0 -1 -1 0 0 0 -1 0 0 -1 0 0 0 0 ITU= 0 0 0 0 0 1 0 0 1 1 -1 1 -1 1 -1 -1 1 0 Eigenvalues --- 0.00211 0.00249 0.00310 0.00388 0.00538 Eigenvalues --- 0.00798 0.00937 0.01257 0.01437 0.01633 Eigenvalues --- 0.01794 0.01919 0.02046 0.02067 0.02077 Eigenvalues --- 0.02129 0.02139 0.02156 0.02175 0.02185 Eigenvalues --- 0.02193 0.02202 0.02212 0.02228 0.02233 Eigenvalues --- 0.02247 0.02255 0.02274 0.02300 0.02410 Eigenvalues --- 0.02457 0.02491 0.03113 0.04560 0.04687 Eigenvalues --- 0.04883 0.05091 0.05479 0.05551 0.05580 Eigenvalues --- 0.05852 0.06008 0.06115 0.06680 0.07207 Eigenvalues --- 0.07377 0.08468 0.08577 0.09838 0.12566 Eigenvalues --- 0.15070 0.15497 0.15773 0.15911 0.15944 Eigenvalues --- 0.15995 0.16001 0.16002 0.16008 0.16018 Eigenvalues --- 0.16020 0.16128 0.16154 0.16872 0.18442 Eigenvalues --- 0.19010 0.19246 0.20664 0.21989 0.22022 Eigenvalues --- 0.22097 0.22788 0.22966 0.23362 0.23754 Eigenvalues --- 0.23979 0.24569 0.24678 0.24795 0.24965 Eigenvalues --- 0.25061 0.25142 0.25820 0.26167 0.26652 Eigenvalues --- 0.27212 0.28237 0.29374 0.29555 0.30963 Eigenvalues --- 0.32101 0.33569 0.34450 0.34484 0.34527 Eigenvalues --- 0.34611 0.34687 0.34813 0.34907 0.35347 Eigenvalues --- 0.35415 0.35442 0.35461 0.35495 0.35546 Eigenvalues --- 0.35691 0.35968 0.35981 0.36400 0.36881 Eigenvalues --- 0.39414 0.40679 0.41157 0.41973 0.42309 Eigenvalues --- 0.42853 0.43872 0.45322 0.45472 0.46525 Eigenvalues --- 0.46717 0.46803 0.46974 0.47488 0.47533 Eigenvalues --- 0.47962 0.48513 0.49225 0.51037 0.51400 Eigenvalues --- 0.52221 0.53661 0.54102 0.56115 0.59209 Eigenvalues --- 0.63897 0.67610 1.26318 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 58 57 56 55 54 53 52 51 50 49 RFO step: Lambda=-3.47722166D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.11071608D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002720 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28399 -0.00000 0.00000 -0.00000 -0.00000 3.28399 R2 3.24078 -0.00000 0.00000 -0.00000 -0.00000 3.24078 R3 2.56039 0.00000 0.00000 -0.00000 -0.00000 2.56039 R4 2.54003 0.00000 0.00000 -0.00000 -0.00000 2.54003 R5 2.65202 0.00000 0.00000 -0.00000 -0.00000 2.65202 R6 1.84701 -0.00000 0.00000 -0.00000 -0.00000 1.84701 R7 2.55187 -0.00000 0.00000 -0.00000 -0.00000 2.55187 R8 2.54375 0.00000 0.00000 0.00000 0.00000 2.54375 R9 2.73198 -0.00000 0.00000 0.00000 0.00000 2.73198 R10 2.49770 -0.00000 0.00000 0.00000 0.00000 2.49770 R11 2.56659 -0.00000 0.00000 -0.00000 -0.00000 2.56659 R12 2.49785 0.00000 0.00000 0.00000 0.00000 2.49786 R13 2.46561 -0.00000 0.00000 0.00000 0.00000 2.46561 R14 2.60519 -0.00000 0.00000 0.00000 0.00000 2.60519 R15 2.19787 -0.00000 0.00000 0.00000 0.00000 2.19787 R16 2.04441 -0.00000 0.00000 -0.00000 -0.00000 2.04441 R17 2.04293 0.00000 0.00000 -0.00000 -0.00000 2.04293 R18 2.93706 0.00000 0.00000 0.00000 0.00000 2.93706 R19 2.06209 -0.00000 0.00000 -0.00000 -0.00000 2.06209 R20 2.06233 -0.00000 0.00000 -0.00000 -0.00000 2.06233 R21 2.95973 0.00000 0.00000 -0.00000 -0.00000 2.95973 R22 2.88182 0.00000 0.00000 0.00000 0.00000 2.88182 R23 2.89967 -0.00000 0.00000 0.00000 0.00000 2.89967 R24 2.84265 0.00000 0.00000 0.00000 0.00000 2.84265 R25 2.06638 -0.00000 0.00000 -0.00000 -0.00000 2.06638 R26 2.06435 0.00000 0.00000 0.00000 0.00000 2.06435 R27 2.06555 -0.00000 0.00000 -0.00000 -0.00000 2.06555 R28 2.06492 0.00000 0.00000 -0.00000 -0.00000 2.06492 R29 2.59246 0.00000 0.00000 0.00000 0.00000 2.59246 R30 2.04197 -0.00000 0.00000 -0.00000 -0.00000 2.04197 R31 2.77702 -0.00000 0.00000 0.00000 0.00000 2.77702 R32 2.70086 0.00000 0.00000 0.00000 0.00000 2.70086 R33 2.65142 0.00000 0.00000 0.00000 0.00000 2.65142 R34 2.65026 0.00000 0.00000 -0.00000 -0.00000 2.65026 R35 2.61765 0.00000 0.00000 -0.00000 -0.00000 2.61765 R36 2.05050 -0.00000 0.00000 -0.00000 -0.00000 2.05050 R37 2.65080 0.00000 0.00000 0.00000 0.00000 2.65080 R38 2.04971 0.00000 0.00000 -0.00000 -0.00000 2.04971 R39 2.64891 0.00000 0.00000 -0.00000 -0.00000 2.64891 R40 2.61958 0.00000 0.00000 0.00000 0.00000 2.61958 R41 2.04993 0.00000 0.00000 0.00000 0.00000 2.04993 R42 2.04882 -0.00000 0.00000 -0.00000 -0.00000 2.04882 R43 2.63789 -0.00000 0.00000 -0.00000 -0.00000 2.63789 R44 2.63943 0.00000 0.00000 -0.00000 -0.00000 2.63943 R45 2.62049 0.00000 0.00000 0.00000 0.00000 2.62049 R46 2.04610 0.00000 0.00000 0.00000 0.00000 2.04610 R47 2.61997 -0.00000 0.00000 -0.00000 -0.00000 2.61997 R48 2.62934 -0.00000 0.00000 0.00000 0.00000 2.62934 R49 2.04877 -0.00000 0.00000 0.00000 0.00000 2.04877 R50 2.61846 -0.00000 0.00000 -0.00000 -0.00000 2.61846 R51 2.04931 -0.00000 0.00000 -0.00000 -0.00000 2.04931 A1 1.56409 0.00000 0.00000 0.00000 0.00000 1.56409 A2 1.85758 0.00000 0.00000 0.00000 0.00000 1.85758 A3 1.91338 -0.00000 0.00000 -0.00000 -0.00000 1.91338 A4 2.11061 -0.00000 0.00000 -0.00000 -0.00000 2.11061 A5 2.25878 0.00000 0.00000 0.00000 0.00000 2.25878 A6 1.78733 0.00000 0.00000 0.00000 0.00000 1.78734 A7 1.78476 -0.00000 0.00000 0.00000 0.00000 1.78476 A8 1.96107 -0.00000 0.00000 0.00000 0.00000 1.96107 A9 2.01072 0.00000 0.00000 -0.00000 -0.00000 2.01072 A10 2.12132 -0.00000 0.00000 -0.00000 -0.00000 2.12132 A11 2.15113 -0.00000 0.00000 0.00000 0.00000 2.15113 A12 1.92858 0.00000 0.00000 -0.00000 -0.00000 1.92858 A13 2.14607 0.00000 0.00000 0.00000 0.00000 2.14607 A14 2.20848 -0.00000 0.00000 0.00000 0.00000 2.20848 A15 1.96939 -0.00000 0.00000 -0.00000 -0.00000 1.96939 A16 1.89858 0.00000 0.00000 0.00000 0.00000 1.89858 A17 1.85784 0.00000 0.00000 -0.00000 -0.00000 1.85784 A18 1.92835 0.00000 0.00000 0.00000 0.00000 1.92835 A19 1.91199 0.00000 0.00000 -0.00000 -0.00000 1.91199 A20 1.89515 -0.00000 0.00000 0.00000 0.00000 1.89515 A21 1.91794 -0.00000 0.00000 -0.00000 -0.00000 1.91794 A22 1.92584 -0.00000 0.00000 0.00000 0.00000 1.92584 A23 1.87165 0.00000 0.00000 -0.00000 -0.00000 1.87165 A24 1.90699 0.00000 0.00000 0.00000 0.00000 1.90700 A25 1.91502 -0.00000 0.00000 0.00000 0.00000 1.91502 A26 1.92623 -0.00000 0.00000 -0.00000 -0.00000 1.92623 A27 1.94689 -0.00000 0.00000 0.00000 0.00000 1.94689 A28 1.92833 0.00000 0.00000 0.00000 0.00000 1.92833 A29 1.88421 0.00000 0.00000 0.00000 0.00000 1.88421 A30 1.91082 -0.00000 0.00000 -0.00000 -0.00000 1.91082 A31 1.90224 0.00000 0.00000 -0.00000 -0.00000 1.90224 A32 1.89015 -0.00000 0.00000 -0.00000 -0.00000 1.89015 A33 1.92431 -0.00000 0.00000 -0.00000 -0.00000 1.92431 A34 1.92629 0.00000 0.00000 -0.00000 -0.00000 1.92629 A35 1.93095 0.00000 0.00000 0.00000 0.00000 1.93096 A36 1.89643 0.00000 0.00000 -0.00000 -0.00000 1.89643 A37 1.89567 -0.00000 0.00000 0.00000 0.00000 1.89567 A38 1.88930 -0.00000 0.00000 -0.00000 -0.00000 1.88930 A39 1.98177 0.00000 0.00000 0.00000 0.00000 1.98177 A40 2.14274 0.00000 0.00000 -0.00000 -0.00000 2.14274 A41 2.15838 -0.00000 0.00000 0.00000 0.00000 2.15838 A42 1.92822 -0.00000 0.00000 0.00000 0.00000 1.92822 A43 2.10590 -0.00000 0.00000 -0.00000 -0.00000 2.10590 A44 2.24879 0.00000 0.00000 0.00000 0.00000 2.24880 A45 1.98955 0.00000 0.00000 -0.00000 -0.00000 1.98955 A46 2.08860 -0.00000 0.00000 0.00000 0.00000 2.08861 A47 2.20493 0.00000 0.00000 0.00000 0.00000 2.20493 A48 2.11548 0.00000 0.00000 0.00000 0.00000 2.11548 A49 2.09345 -0.00000 0.00000 0.00000 0.00000 2.09345 A50 2.07426 0.00000 0.00000 -0.00000 -0.00000 2.07426 A51 2.10897 0.00000 0.00000 0.00000 0.00000 2.10897 A52 2.09847 0.00000 0.00000 0.00000 0.00000 2.09847 A53 2.07560 -0.00000 0.00000 -0.00000 -0.00000 2.07560 A54 2.09063 -0.00000 0.00000 0.00000 0.00000 2.09063 A55 2.09951 0.00000 0.00000 0.00000 0.00000 2.09951 A56 2.09301 -0.00000 0.00000 -0.00000 -0.00000 2.09301 A57 2.09417 0.00000 0.00000 -0.00000 -0.00000 2.09417 A58 2.09597 0.00000 0.00000 0.00000 0.00000 2.09597 A59 2.09304 -0.00000 0.00000 -0.00000 -0.00000 2.09304 A60 2.09057 -0.00000 0.00000 0.00000 0.00000 2.09057 A61 2.09303 -0.00000 0.00000 0.00000 0.00000 2.09303 A62 2.09958 0.00000 0.00000 -0.00000 -0.00000 2.09958 A63 2.10886 0.00000 0.00000 0.00000 0.00000 2.10886 A64 2.08274 0.00000 0.00000 0.00000 0.00000 2.08274 A65 2.09156 -0.00000 0.00000 -0.00000 -0.00000 2.09156 A66 2.09976 -0.00000 0.00000 -0.00000 -0.00000 2.09976 A67 2.14152 0.00000 0.00000 0.00000 0.00000 2.14152 A68 2.04182 -0.00000 0.00000 0.00000 0.00000 2.04182 A69 2.09510 0.00000 0.00000 0.00000 0.00000 2.09510 A70 2.08655 -0.00000 0.00000 -0.00000 -0.00000 2.08655 A71 2.10154 0.00000 0.00000 -0.00000 -0.00000 2.10154 A72 2.07013 -0.00000 0.00000 -0.00000 -0.00000 2.07013 A73 2.07623 0.00000 0.00000 0.00000 0.00000 2.07623 A74 2.13682 -0.00000 0.00000 -0.00000 -0.00000 2.13682 A75 2.06226 0.00000 0.00000 0.00000 0.00000 2.06226 A76 2.10090 -0.00000 0.00000 0.00000 0.00000 2.10090 A77 2.12003 -0.00000 0.00000 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0.00106 D121 3.13882 0.00000 0.00000 0.00000 0.00000 3.13882 D122 -0.00061 0.00000 0.00000 0.00000 0.00000 -0.00061 D123 -0.00349 0.00000 0.00000 0.00000 0.00000 -0.00349 D124 3.14026 0.00000 0.00000 0.00000 0.00000 3.14026 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000162 0.000006 NO RMS Displacement 0.000027 0.000004 NO Predicted change in Energy=-1.496954D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965006 7.977805 6.696180 2 9 0 -2.000555 10.814039 2.790447 3 9 0 2.384583 9.355865 -0.047436 4 8 0 1.084285 8.430113 4.473324 5 7 0 1.112238 11.209731 5.093613 6 7 0 2.117105 10.937283 5.953599 7 7 0 2.694616 12.634656 4.573016 8 7 0 -0.488044 7.380435 6.491701 9 7 0 3.764726 4.202469 11.976112 10 6 0 3.038857 11.816496 5.601009 11 6 0 1.474436 12.219234 4.280166 12 6 0 -0.110568 10.438706 5.111381 13 6 0 -0.054000 9.196430 4.179093 14 6 0 -1.351653 8.342121 4.377334 15 6 0 -1.365910 7.116382 3.454372 16 6 0 -1.473551 7.894176 5.808174 17 6 0 -2.183211 7.277918 8.052647 18 6 0 -0.863214 7.031637 7.771604 19 6 0 2.980870 4.684906 11.265098 20 6 0 0.124511 6.436285 8.682370 21 6 0 -0.109852 6.366542 10.063972 22 6 0 0.820451 5.791081 10.913777 23 6 0 2.016714 5.277022 10.391876 24 6 0 2.266440 5.348614 9.014414 25 6 0 1.326456 5.923459 8.173226 26 6 0 0.067771 9.647530 2.727444 27 6 0 1.184451 9.289979 1.969982 28 6 0 1.297006 9.716442 0.655295 29 6 0 0.330560 10.498854 0.042111 30 6 0 -0.788114 10.862854 0.785095 31 6 0 -0.898401 10.436321 2.098821 32 1 0 3.991813 11.872387 6.110090 33 1 0 0.826406 12.616654 3.511514 34 1 0 0.907645 7.989450 5.327673 35 1 0 -2.211413 8.975234 4.141371 36 1 0 -2.733405 7.070019 8.959112 37 1 0 -1.019854 6.780915 10.485375 38 1 0 0.631550 5.744476 11.980846 39 1 0 3.191786 4.951566 8.610892 40 1 0 1.515281 5.972397 7.106727 41 1 0 1.959301 8.679496 2.416374 42 1 0 0.452546 10.813411 -0.988220 43 1 0 -1.576571 11.472910 0.358250 44 1 0 -0.940307 11.089432 4.830616 45 1 0 -0.256497 10.114582 6.143205 46 1 0 -0.483929 6.497379 3.634080 47 1 0 -2.259256 6.513447 3.636414 48 1 0 -1.368450 7.423872 2.405823 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.922310 0.000000 3 F 8.717426 5.423033 0.000000 4 O 4.641382 4.246342 4.794275 0.000000 5 N 5.444032 3.892381 5.611245 2.848126 0.000000 6 N 5.927713 5.193827 6.211670 3.089309 1.350393 7 N 7.630557 5.341987 5.674079 4.503475 2.192111 8 N 2.556170 5.270352 7.410441 2.765481 4.379391 9 N 9.349874 12.701487 13.154011 9.019399 10.173800 10 C 7.209806 5.856607 6.195782 4.069350 2.082660 11 C 6.598142 4.033534 5.268339 3.814048 1.346097 12 C 4.088452 3.016565 5.831957 2.422651 1.445700 13 C 4.036673 2.886880 4.882178 1.403391 2.499968 14 C 2.848276 3.008266 5.879263 2.439416 3.847987 15 C 3.715976 3.810018 5.598584 2.961015 5.058047 16 C 1.737810 4.232022 7.163094 2.934549 4.264952 17 C 1.714949 6.342576 9.528587 4.981529 5.922417 18 C 2.543481 6.357046 8.779955 4.077638 5.341397 19 C 8.189727 11.584497 12.253442 7.984472 9.173459 20 C 3.983259 7.641688 9.478470 4.755269 6.053145 21 C 4.700010 8.732649 10.835074 6.077798 7.046592 22 C 6.074502 9.958749 11.631956 6.965165 7.957463 23 C 6.765348 10.226374 11.213899 6.770573 8.005417 24 C 6.297212 9.317504 9.909044 5.613788 7.145457 25 C 4.981832 7.997567 8.971083 4.475626 6.121648 26 C 5.266553 2.375434 3.626658 2.358708 3.021612 27 C 6.424698 3.624940 2.348326 2.648797 3.667115 28 C 7.594727 4.078909 1.344125 4.034506 4.686440 29 C 7.841752 3.617567 2.352329 4.948075 5.160818 30 C 6.928440 2.343892 3.609727 4.798660 4.721757 31 C 5.608107 1.354903 4.068389 3.687029 3.689121 32 H 7.994285 6.931710 6.843332 4.793952 3.124786 33 H 6.784970 3.429441 5.072159 4.303337 2.136391 34 H 4.107355 4.782619 5.739359 0.977393 3.235252 35 H 2.844260 2.291432 6.230102 3.356930 4.116600 36 H 2.449199 7.253081 10.608337 6.045404 6.846040 37 H 4.424270 8.742985 11.364887 6.579666 7.295980 38 H 6.771312 10.820900 12.680490 7.986269 8.805342 39 H 7.122523 9.757386 9.747619 5.801837 7.473982 40 H 4.925767 7.377863 7.961506 3.627799 5.625365 41 H 6.561853 4.514052 2.590116 2.249198 3.779843 42 H 8.875265 4.505112 2.596591 5.992301 6.130331 43 H 7.369726 2.555279 4.509679 5.768241 5.451845 44 H 4.154751 2.315655 6.152686 3.361341 2.072820 45 H 3.493940 3.843431 6.773109 2.724635 2.043143 46 H 4.209971 4.652465 5.472921 2.626611 5.185003 47 H 3.464765 4.390636 6.573837 3.943766 5.962004 48 H 4.611182 3.469975 4.882247 3.361992 5.264101 6 7 8 9 10 6 N 0.000000 7 N 2.262875 0.000000 8 N 4.441567 6.435644 0.000000 9 N 9.183847 11.271768 7.633104 0.000000 10 C 1.321727 1.358182 5.736810 9.957019 0.000000 11 C 2.203814 1.321808 5.670642 11.346432 2.086681 12 C 2.433194 3.602928 3.376506 10.051522 3.472307 13 C 3.300475 4.419442 2.972270 10.015778 4.295620 14 C 4.609962 5.902240 2.478147 10.052636 5.731076 15 C 5.742544 6.941944 3.172656 10.365056 6.789778 16 C 4.708976 6.432059 1.304747 8.894476 5.982419 17 C 6.024091 8.037143 2.306654 7.760794 7.340246 18 C 5.238465 7.367696 1.378609 6.862938 6.544655 19 C 8.249263 10.395405 6.487261 1.163064 9.107406 20 C 5.628108 7.868420 2.462858 5.393500 6.850902 21 C 6.538056 8.792320 3.732576 4.832375 7.715854 22 C 7.264164 9.515896 4.877803 3.510128 8.333813 23 C 7.193534 9.404970 5.090139 2.592299 8.170795 24 C 6.373704 8.543756 4.252006 3.511434 7.354009 25 C 5.539882 7.737799 2.871012 4.834140 6.654058 26 C 4.033770 4.385131 4.429253 11.351389 4.667884 27 C 4.410516 4.499249 5.185513 11.517952 4.796505 28 C 5.498639 5.081124 6.535056 12.831774 5.648394 29 C 6.191095 5.538909 7.210539 13.923302 6.322373 30 C 5.929525 5.442153 6.691983 13.795939 6.224802 31 C 4.919711 4.885089 5.366957 12.576428 5.447220 32 H 2.100819 2.150900 6.355500 9.658646 1.081856 33 H 3.232641 2.148794 6.166626 12.291527 3.146614 34 H 3.247198 5.033956 1.916718 8.167367 4.388970 35 H 5.086243 6.135699 3.322264 10.948822 6.145620 36 H 6.893206 8.925606 3.350541 7.716920 8.192979 37 H 6.903107 9.111507 4.073288 5.635857 8.104766 38 H 8.093196 10.325055 5.836143 3.492077 9.130546 39 H 6.636638 8.693762 4.891986 3.494869 7.497336 40 H 5.132444 7.224695 2.524705 5.648324 6.224303 41 H 4.199341 4.564546 4.928017 10.709432 4.598707 42 H 7.139674 6.266670 8.283674 14.924778 7.149344 43 H 6.725924 6.112032 7.453353 14.709299 6.993336 44 H 3.260676 3.958124 4.089060 10.982974 4.117751 45 H 2.519280 4.186327 2.765976 9.227466 3.748312 46 H 5.644315 6.975021 2.990954 9.638837 6.676214 47 H 6.640196 7.930150 3.470090 10.544171 7.749320 48 H 6.089323 6.953956 4.179881 11.327726 6.994906 11 12 13 14 15 11 C 0.000000 12 C 2.524566 0.000000 13 C 3.388757 1.554224 0.000000 14 C 4.798773 2.544560 1.566220 0.000000 15 C 5.898186 3.919107 2.563772 1.534438 0.000000 16 C 5.452665 2.969491 2.522875 1.504267 2.481317 17 C 7.212946 4.789309 4.818573 3.915603 4.673137 18 C 6.675770 4.387639 4.271684 3.671105 4.347226 19 C 10.383868 8.973931 8.931727 8.921170 9.263585 20 C 7.392171 5.369041 5.284862 4.934026 5.478673 21 C 8.379521 6.411761 6.530175 6.146774 6.769546 22 C 9.260326 7.492330 7.597172 7.345130 7.885387 23 C 9.265061 7.684525 7.632056 7.544232 7.934378 24 C 8.381276 6.840531 6.600792 6.599560 6.872630 25 C 7.403687 5.641576 5.345193 5.237460 5.562327 26 C 3.317124 2.518118 1.524993 2.537911 2.998429 27 C 3.741868 3.586786 2.534302 3.622928 3.665007 28 C 4.408530 4.728597 3.809564 4.770506 4.656851 29 C 4.714793 5.088783 4.354173 5.125963 5.095356 30 C 4.378861 4.399513 3.851638 4.424460 4.636263 31 C 3.683396 3.113873 2.564737 3.127736 3.616362 32 H 3.131471 4.458967 5.220929 6.634595 7.640525 33 H 1.081069 2.860236 3.594261 4.874958 5.921360 34 H 4.394268 2.661276 1.923745 2.476277 3.072549 35 H 4.912054 2.737923 2.169051 1.093480 2.154570 36 H 8.130982 5.747379 5.877875 4.951785 5.672245 37 H 8.619826 6.563996 6.821786 6.313131 7.047503 38 H 10.096207 8.353208 8.558815 8.276125 8.864127 39 H 8.632698 7.298002 6.942250 7.075431 7.214481 40 H 6.856681 5.154871 4.629046 4.613512 4.790581 41 H 4.029709 3.826518 2.725396 3.862850 3.818088 42 H 5.547656 6.136989 5.438046 6.176697 6.058996 43 H 5.024646 5.080452 4.701003 5.099555 5.348802 44 H 2.722210 1.091211 2.189402 2.814674 4.226146 45 H 3.301000 1.091335 2.177555 2.731169 4.177299 46 H 6.082125 4.225622 2.786890 2.169896 1.092406 47 H 6.849151 4.711693 3.515118 2.171809 1.093040 48 H 5.881382 4.241643 2.830941 2.174930 1.092708 16 17 18 19 20 16 C 0.000000 17 C 2.433321 0.000000 18 C 2.229695 1.371871 0.000000 19 C 7.740756 6.611451 5.699880 0.000000 20 C 3.597256 2.535839 1.469538 4.230437 0.000000 21 C 4.722833 3.029002 2.502970 3.717952 1.403073 22 C 5.979351 4.406669 3.774515 2.452440 2.424829 23 C 6.327856 5.207201 4.270654 1.429236 2.801202 24 C 5.545033 4.944350 3.764556 2.452855 2.425106 25 C 4.161398 3.763889 2.486768 3.718975 1.402459 26 C 3.865336 6.248181 5.757879 10.295888 6.765830 27 C 4.872880 7.237980 6.553767 10.527725 7.370427 28 C 6.127708 8.531068 7.906742 11.862532 8.750320 29 C 6.579259 8.992340 8.555218 12.914394 9.549922 30 C 5.874878 8.222857 7.968385 12.735884 9.099140 31 C 4.533498 6.861071 6.616160 11.495571 7.771085 32 H 6.766648 7.938111 7.054416 8.902584 7.150095 33 H 5.732909 7.627698 7.224651 11.299221 8.088718 34 H 2.431060 4.181525 3.166409 7.104315 3.778837 35 H 2.119283 4.263773 4.332874 9.803785 5.702936 36 H 3.492116 1.080562 2.215686 6.607517 2.940390 37 H 4.829223 2.742002 2.729826 4.583341 2.163138 38 H 6.866916 5.070017 4.648529 2.674751 3.408171 39 H 6.187047 5.883379 4.634019 2.675892 3.408471 40 H 3.783198 4.034600 2.687246 4.593216 2.152228 41 H 4.889327 7.133891 6.273796 9.762186 6.903706 42 H 7.643479 10.059036 9.631592 13.931791 10.620130 43 H 6.520707 8.784629 8.671308 13.631089 9.876854 44 H 3.383731 5.143339 5.012091 9.889193 6.133647 45 H 2.554148 3.924902 3.538974 8.136075 4.485799 46 H 2.767143 4.797972 4.189080 8.574516 5.085191 47 H 2.690778 4.482557 4.395139 9.433944 5.581216 48 H 3.436310 5.707168 5.403769 10.242327 6.526814 21 22 23 24 25 21 C 0.000000 22 C 1.385203 0.000000 23 C 2.411816 1.402741 0.000000 24 C 2.790074 2.427806 1.401745 0.000000 25 C 2.415414 2.790016 2.411793 1.386223 0.000000 26 C 8.038723 9.080461 9.035664 7.927220 6.716363 27 C 8.702550 9.610736 9.366151 8.144266 7.059310 28 C 10.085845 10.994180 10.725084 9.481170 8.420621 29 C 10.849316 11.857329 11.714447 10.524962 9.383021 30 C 10.333170 11.441178 11.461187 10.366235 9.135288 31 C 8.979340 10.111190 10.192695 9.150214 7.887605 32 H 7.922826 8.373484 8.107623 7.346539 6.837427 33 H 9.103580 10.068861 10.130469 9.229301 8.171931 34 H 5.108978 6.003748 5.850936 4.734173 3.541312 35 H 6.804340 8.074436 8.403728 7.546528 6.171362 36 H 2.932342 4.252798 5.275536 5.288170 4.291235 37 H 1.085076 2.133078 3.389864 3.874911 3.403885 38 H 2.147335 1.084662 2.159171 3.410175 3.874649 39 H 3.874843 3.410468 2.158384 1.084778 2.148391 40 H 3.397309 3.874183 3.395171 2.143039 1.084191 41 H 8.253297 9.046866 8.671145 7.397516 6.413858 42 H 11.926520 12.923494 12.751659 11.541530 10.421489 43 H 11.064687 12.224894 12.327788 11.278515 10.014879 44 H 7.098124 8.256975 8.570630 7.793868 6.557327 45 H 5.426023 6.527697 6.827933 6.109296 4.918560 46 H 6.442093 7.429283 7.308234 6.150787 4.920439 47 H 6.779013 7.935138 8.090051 7.124720 5.812751 48 H 7.832577 8.935467 8.935622 7.822569 6.540389 26 27 28 29 30 26 C 0.000000 27 C 1.395910 0.000000 28 C 2.410304 1.386701 0.000000 29 C 2.829280 2.430473 1.386428 0.000000 30 C 2.445868 2.787276 2.383030 1.391386 0.000000 31 C 1.396727 2.380961 2.724299 2.396730 1.385629 32 H 5.638296 5.629440 6.454833 7.218846 7.226508 33 H 3.163224 3.683922 4.097643 4.094839 3.621581 34 H 3.196218 3.611383 4.996520 5.879397 5.636227 35 H 2.765113 4.043005 5.001111 5.058357 4.105298 36 H 7.302317 8.314190 9.602142 10.032831 9.218693 37 H 8.341816 9.146927 10.517396 11.167294 10.526697 38 H 10.058684 10.634551 12.020293 12.854108 12.391855 39 H 8.150246 8.182476 9.464975 10.601087 10.584235 40 H 5.897457 6.123883 7.462337 8.473557 8.317765 41 H 2.147496 1.082750 2.148322 3.405875 3.869937 42 H 3.913246 3.406977 2.148860 1.084163 2.164793 43 H 3.413056 3.871190 3.380956 2.164689 1.084449 44 H 2.742013 3.991974 4.931935 4.989356 4.054718 45 H 3.462761 4.491335 5.717433 6.141307 5.436163 46 H 3.324126 3.653948 4.733630 5.438514 5.221744 47 H 4.007962 4.727076 5.638550 5.958996 5.404777 48 H 2.666613 3.192118 3.927452 4.234298 3.845795 31 32 33 34 35 31 C 0.000000 32 H 6.485889 0.000000 33 H 3.118416 4.162490 0.000000 34 H 4.435591 5.020107 4.971524 0.000000 35 H 2.833864 7.123859 4.783827 3.479599 0.000000 36 H 7.858933 8.741180 8.550657 5.223978 5.207010 37 H 9.149373 8.377530 9.278968 5.637171 6.817715 38 H 11.045749 9.127346 10.908454 7.027151 8.943020 39 H 9.445594 7.402150 9.505380 5.022506 8.084621 40 H 7.129628 6.475830 7.585924 2.757309 5.630152 41 H 3.369531 5.288591 4.240754 3.171405 4.523045 42 H 3.390734 8.002115 4.862002 6.933425 6.065334 43 H 2.136356 8.015618 4.126199 6.557514 4.577489 44 H 2.809096 5.155180 2.682109 3.643060 2.561367 45 H 4.107628 4.597729 3.789306 2.556659 3.021117 46 H 4.247831 7.419812 6.259196 2.651606 3.062893 47 H 4.427760 8.597277 6.840032 3.881778 2.513497 48 H 3.064318 7.889442 5.744992 3.746691 2.475770 36 37 38 39 40 36 H 0.000000 37 H 2.312859 0.000000 38 H 4.712840 2.457188 0.000000 39 H 6.302142 4.959649 4.305822 0.000000 40 H 4.763134 4.300683 4.958828 2.472909 0.000000 41 H 8.210928 8.808448 10.092393 7.334067 5.433686 42 H 11.095616 12.250403 13.925618 11.576166 9.491732 43 H 9.731317 11.175124 13.144409 11.548647 9.238892 44 H 6.034514 7.109567 9.064495 8.308916 6.115116 45 H 4.830504 5.527249 7.346053 6.681083 4.607089 46 H 5.808961 6.878070 8.454565 6.377231 4.041253 47 H 5.372681 6.965337 8.864402 7.543127 5.155864 48 H 6.703276 8.112587 9.924789 8.087703 5.702734 41 42 43 44 45 41 H 0.000000 42 H 4.291289 0.000000 43 H 4.953930 2.522942 0.000000 44 H 4.477063 5.989581 4.533645 0.000000 45 H 4.567111 7.200579 6.087146 1.772236 0.000000 46 H 3.494828 6.393026 6.056471 4.767278 4.408128 47 H 4.896580 6.872467 5.984036 4.909724 4.823196 48 H 3.556772 5.130744 4.542090 4.415797 4.737551 46 47 48 46 H 0.000000 47 H 1.775401 0.000000 48 H 1.774650 1.771091 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2295882 0.0722157 0.0655256 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2350768121 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-53453.chk" B after Tr= -0.000025 -0.000006 0.000010 Rot= 1.000000 0.000000 -0.000000 0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40649283. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1890. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3595 1032. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 2215. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3151 1517. Error on total polarization charges = 0.00935 SCF Done: E(RAPF) = -1794.20712089 A.U. after 4 cycles NFock= 4 Conv=0.36D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000084 0.000000237 0.000000060 2 9 0.000000264 0.000000794 0.000000472 3 9 -0.000000033 0.000000717 0.000000073 4 8 0.000000022 0.000000053 -0.000000286 5 7 0.000000245 0.000000066 0.000000339 6 7 0.000000552 -0.000000397 0.000000540 7 7 0.000000358 -0.000000187 0.000000640 8 7 -0.000000243 0.000000021 -0.000000261 9 7 -0.000000494 -0.000001625 -0.000000915 10 6 0.000000480 -0.000000486 0.000000483 11 6 0.000000577 0.000000098 0.000000705 12 6 0.000000323 -0.000000028 0.000000293 13 6 0.000000135 0.000000484 0.000000136 14 6 -0.000000015 0.000000301 0.000000027 15 6 -0.000000257 0.000000599 -0.000000166 16 6 0.000000012 0.000000127 -0.000000123 17 6 -0.000000116 -0.000000029 -0.000000265 18 6 -0.000000159 -0.000000369 0.000000002 19 6 -0.000000373 -0.000001423 -0.000000738 20 6 -0.000000190 -0.000000523 -0.000000356 21 6 -0.000000182 -0.000000749 -0.000000498 22 6 -0.000000094 -0.000001085 -0.000000581 23 6 -0.000000412 -0.000001088 -0.000000589 24 6 -0.000000465 -0.000000879 -0.000000621 25 6 -0.000000266 -0.000000658 -0.000000417 26 6 0.000000148 0.000000510 0.000000199 27 6 0.000000078 0.000000483 0.000000071 28 6 -0.000000027 0.000000707 0.000000255 29 6 0.000000217 0.000000986 0.000000314 30 6 0.000000225 0.000000990 0.000000433 31 6 0.000000056 0.000000819 0.000000363 32 1 0.000000489 -0.000000622 0.000000500 33 1 0.000000546 0.000000276 0.000000749 34 1 -0.000000147 -0.000000135 0.000000154 35 1 0.000000031 0.000000661 0.000000130 36 1 -0.000000076 -0.000000220 -0.000000149 37 1 -0.000000123 -0.000000675 -0.000000260 38 1 -0.000000211 -0.000001198 -0.000000499 39 1 -0.000000433 -0.000000989 -0.000000695 40 1 -0.000000329 -0.000000486 -0.000000508 41 1 -0.000000085 0.000000343 -0.000000014 42 1 0.000000158 0.000001128 0.000000419 43 1 0.000000264 0.000001187 0.000000582 44 1 0.000000329 0.000000305 0.000000426 45 1 0.000000211 0.000000005 0.000000373 46 1 -0.000000332 0.000000468 -0.000000345 47 1 -0.000000340 0.000000683 -0.000000297 48 1 -0.000000232 0.000000803 -0.000000156 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001625 RMS 0.000000500 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000278 RMS 0.000000049 Search for a local minimum. Step number 59 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 59 DE= 4.18D-11 DEPred=-1.50D-11 R=-2.79D+00 Trust test=-2.79D+00 RLast= 9.27D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 0 0 0 -1 -1 0 0 0 -1 0 -1 0 -1 0 ITU= -1 -1 0 -1 0 -1 0 0 -1 -1 0 0 0 -1 0 0 -1 0 0 0 ITU= 0 0 0 0 0 0 1 0 0 1 1 -1 1 -1 1 -1 -1 1 0 Eigenvalues --- 0.00213 0.00265 0.00298 0.00395 0.00479 Eigenvalues --- 0.00809 0.00944 0.01278 0.01432 0.01634 Eigenvalues --- 0.01794 0.01920 0.02048 0.02067 0.02077 Eigenvalues --- 0.02129 0.02142 0.02155 0.02175 0.02186 Eigenvalues --- 0.02193 0.02202 0.02212 0.02228 0.02233 Eigenvalues --- 0.02249 0.02255 0.02274 0.02303 0.02411 Eigenvalues --- 0.02459 0.02493 0.03113 0.04575 0.04681 Eigenvalues --- 0.04885 0.05097 0.05476 0.05555 0.05582 Eigenvalues --- 0.05797 0.06035 0.06126 0.06677 0.07199 Eigenvalues --- 0.07386 0.08470 0.08608 0.09849 0.12559 Eigenvalues --- 0.15036 0.15471 0.15821 0.15920 0.15944 Eigenvalues --- 0.15995 0.16001 0.16002 0.16009 0.16017 Eigenvalues --- 0.16020 0.16129 0.16146 0.16860 0.18529 Eigenvalues --- 0.19070 0.19239 0.20653 0.21956 0.22043 Eigenvalues --- 0.22280 0.22828 0.22964 0.23350 0.23745 Eigenvalues --- 0.23975 0.24589 0.24680 0.24796 0.24962 Eigenvalues --- 0.25060 0.25145 0.25819 0.26217 0.26618 Eigenvalues --- 0.27194 0.28224 0.29377 0.29534 0.30950 Eigenvalues --- 0.32116 0.33560 0.34449 0.34486 0.34529 Eigenvalues --- 0.34627 0.34685 0.34806 0.34893 0.35347 Eigenvalues --- 0.35415 0.35444 0.35461 0.35495 0.35546 Eigenvalues --- 0.35690 0.35962 0.35979 0.36402 0.36923 Eigenvalues --- 0.39434 0.40708 0.41072 0.41970 0.42319 Eigenvalues --- 0.42882 0.43946 0.45350 0.45626 0.46557 Eigenvalues --- 0.46751 0.46812 0.47003 0.47448 0.47530 Eigenvalues --- 0.47959 0.48511 0.49136 0.51155 0.51524 Eigenvalues --- 0.52324 0.53708 0.54101 0.56101 0.59186 Eigenvalues --- 0.63843 0.67616 1.26353 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 59 58 57 56 55 54 53 52 51 50 RFO step: Lambda=-4.07557753D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.13116856D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002894 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28399 0.00000 0.00000 0.00000 0.00000 3.28399 R2 3.24078 -0.00000 0.00000 0.00000 0.00000 3.24078 R3 2.56039 -0.00000 0.00000 0.00000 0.00000 2.56040 R4 2.54003 -0.00000 0.00000 0.00000 0.00000 2.54003 R5 2.65202 0.00000 0.00000 0.00000 0.00000 2.65202 R6 1.84701 0.00000 0.00000 0.00000 0.00000 1.84701 R7 2.55187 0.00000 0.00000 0.00000 0.00000 2.55187 R8 2.54375 -0.00000 0.00000 -0.00000 -0.00000 2.54375 R9 2.73198 -0.00000 0.00000 -0.00000 -0.00000 2.73198 R10 2.49770 -0.00000 0.00000 -0.00000 -0.00000 2.49770 R11 2.56659 0.00000 0.00000 0.00000 0.00000 2.56659 R12 2.49786 -0.00000 0.00000 -0.00000 -0.00000 2.49785 R13 2.46561 -0.00000 0.00000 -0.00000 -0.00000 2.46561 R14 2.60519 0.00000 0.00000 -0.00000 -0.00000 2.60519 R15 2.19787 -0.00000 0.00000 -0.00000 -0.00000 2.19787 R16 2.04441 -0.00000 0.00000 -0.00000 -0.00000 2.04441 R17 2.04293 -0.00000 0.00000 0.00000 0.00000 2.04293 R18 2.93706 -0.00000 0.00000 -0.00000 -0.00000 2.93706 R19 2.06209 0.00000 0.00000 0.00000 0.00000 2.06209 R20 2.06233 0.00000 0.00000 0.00000 0.00000 2.06233 R21 2.95973 0.00000 0.00000 0.00000 0.00000 2.95973 R22 2.88182 0.00000 0.00000 -0.00000 -0.00000 2.88182 R23 2.89967 -0.00000 0.00000 -0.00000 -0.00000 2.89967 R24 2.84265 0.00000 0.00000 -0.00000 -0.00000 2.84265 R25 2.06638 0.00000 0.00000 0.00000 0.00000 2.06638 R26 2.06435 -0.00000 0.00000 -0.00000 -0.00000 2.06435 R27 2.06555 0.00000 0.00000 0.00000 0.00000 2.06555 R28 2.06492 0.00000 0.00000 0.00000 0.00000 2.06492 R29 2.59246 -0.00000 0.00000 -0.00000 -0.00000 2.59246 R30 2.04197 0.00000 0.00000 0.00000 0.00000 2.04197 R31 2.77702 -0.00000 0.00000 -0.00000 -0.00000 2.77702 R32 2.70086 -0.00000 0.00000 0.00000 0.00000 2.70086 R33 2.65142 -0.00000 0.00000 -0.00000 -0.00000 2.65142 R34 2.65026 -0.00000 0.00000 -0.00000 -0.00000 2.65026 R35 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1.85758 A3 1.91338 0.00000 0.00000 -0.00000 -0.00000 1.91338 A4 2.11061 0.00000 0.00000 0.00000 0.00000 2.11061 A5 2.25878 -0.00000 0.00000 -0.00000 -0.00000 2.25878 A6 1.78734 -0.00000 0.00000 -0.00000 -0.00000 1.78733 A7 1.78476 0.00000 0.00000 -0.00000 -0.00000 1.78476 A8 1.96107 0.00000 0.00000 0.00000 0.00000 1.96107 A9 2.01072 0.00000 0.00000 0.00000 0.00000 2.01072 A10 2.12132 0.00000 0.00000 0.00000 0.00000 2.12132 A11 2.15113 -0.00000 0.00000 -0.00000 -0.00000 2.15113 A12 1.92858 0.00000 0.00000 0.00000 0.00000 1.92858 A13 2.14607 -0.00000 0.00000 -0.00000 -0.00000 2.14607 A14 2.20848 -0.00000 0.00000 -0.00000 -0.00000 2.20848 A15 1.96939 0.00000 0.00000 0.00000 0.00000 1.96939 A16 1.89858 -0.00000 0.00000 -0.00000 -0.00000 1.89858 A17 1.85784 -0.00000 0.00000 0.00000 0.00000 1.85784 A18 1.92835 -0.00000 0.00000 -0.00000 -0.00000 1.92835 A19 1.91199 -0.00000 0.00000 0.00000 0.00000 1.91199 A20 1.89515 0.00000 0.00000 -0.00000 -0.00000 1.89515 A21 1.91794 0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000173 0.000006 NO RMS Displacement 0.000029 0.000004 NO Predicted change in Energy=-1.641719D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965002 7.977808 6.696177 2 9 0 -2.000555 10.814030 2.790447 3 9 0 2.384596 9.355882 -0.047431 4 8 0 1.084290 8.430108 4.473324 5 7 0 1.112230 11.209734 5.093614 6 7 0 2.117112 10.937279 5.953580 7 7 0 2.694584 12.634688 4.573023 8 7 0 -0.488042 7.380426 6.491698 9 7 0 3.764717 4.202455 11.976113 10 6 0 3.038849 11.816510 5.600995 11 6 0 1.474404 12.219258 4.280183 12 6 0 -0.110569 10.438698 5.111384 13 6 0 -0.053996 9.196425 4.179093 14 6 0 -1.351648 8.342113 4.377330 15 6 0 -1.365898 7.116374 3.454368 16 6 0 -1.473548 7.894168 5.808170 17 6 0 -2.183207 7.277923 8.052647 18 6 0 -0.863213 7.031636 7.771602 19 6 0 2.980862 4.684895 11.265098 20 6 0 0.124511 6.436283 8.682369 21 6 0 -0.109831 6.366586 10.063976 22 6 0 0.820469 5.791122 10.913783 23 6 0 2.016709 5.277015 10.391876 24 6 0 2.266414 5.348561 9.014408 25 6 0 1.326434 5.923409 8.173219 26 6 0 0.067776 9.647529 2.727445 27 6 0 1.184460 9.289986 1.969985 28 6 0 1.297015 9.716452 0.655300 29 6 0 0.330567 10.498861 0.042115 30 6 0 -0.788110 10.862854 0.785098 31 6 0 -0.898398 10.436318 2.098822 32 1 0 3.991812 11.872402 6.110062 33 1 0 0.826359 12.616687 3.511549 34 1 0 0.907649 7.989445 5.327673 35 1 0 -2.211409 8.975224 4.141364 36 1 0 -2.733400 7.070028 8.959114 37 1 0 -1.019814 6.780999 10.485382 38 1 0 0.631585 5.744554 11.980856 39 1 0 3.191743 4.951474 8.610883 40 1 0 1.515242 5.972313 7.106715 41 1 0 1.959312 8.679505 2.416377 42 1 0 0.452554 10.813422 -0.988215 43 1 0 -1.576569 11.472908 0.358253 44 1 0 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6.342567 9.528589 4.981528 5.922408 18 C 2.543481 6.357040 8.779958 4.077638 5.341395 19 C 8.189726 11.584495 12.253448 7.984473 9.173470 20 C 3.983259 7.641683 9.478473 4.755268 6.053147 21 C 4.700011 8.732630 10.835065 6.077783 7.046561 22 C 6.074502 9.958733 11.631948 6.965153 7.957440 23 C 6.765346 10.226371 11.213904 6.770573 8.005425 24 C 6.297209 9.317514 9.909063 5.613804 7.145497 25 C 4.981829 7.997578 8.971102 4.475645 6.121690 26 C 5.266550 2.375434 3.626658 2.358708 3.021609 27 C 6.424698 3.624940 2.348326 2.648798 3.667112 28 C 7.594727 4.078909 1.344125 4.034506 4.686435 29 C 7.841750 3.617567 2.352329 4.948076 5.160812 30 C 6.928435 2.343892 3.609727 4.798661 4.721750 31 C 5.608101 1.354903 4.068389 3.687030 3.689116 32 H 7.994289 6.931699 6.843299 4.793953 3.124786 33 H 6.784944 3.429431 5.072208 4.303369 2.136391 34 H 4.107355 4.782619 5.739361 0.977393 3.235259 35 H 2.844260 2.291428 6.230101 3.356930 4.116600 36 H 2.449201 7.253072 10.608339 6.045402 6.846030 37 H 4.424271 8.742952 11.364866 6.579639 7.295921 38 H 6.771314 10.820877 12.680475 7.986250 8.805301 39 H 7.122520 9.757407 9.747651 5.801866 7.474047 40 H 4.925762 7.377887 7.961541 3.627840 5.625440 41 H 6.561855 4.514052 2.590116 2.249199 3.779842 42 H 8.875262 4.505112 2.596590 5.992302 6.130325 43 H 7.369719 2.555279 4.509679 5.768241 5.451838 44 H 4.154731 2.315655 6.152687 3.361341 2.072818 45 H 3.493929 3.843434 6.773107 2.724635 2.043144 46 H 4.209979 4.652466 5.472930 2.626608 5.185005 47 H 3.464777 4.390635 6.573842 3.943764 5.962005 48 H 4.611188 3.469977 4.882251 3.361988 5.264101 6 7 8 9 10 6 N 0.000000 7 N 2.262876 0.000000 8 N 4.441577 6.435658 0.000000 9 N 9.183865 11.271800 7.633103 0.000000 10 C 1.321727 1.358182 5.736824 9.957050 0.000000 11 C 2.203814 1.321808 5.670651 11.346453 2.086681 12 C 2.433195 3.602927 3.376504 10.051521 3.472307 13 C 3.300468 4.419449 2.972270 10.015778 4.295619 14 C 4.609962 5.902244 2.478146 10.052634 5.731078 15 C 5.742538 6.941952 3.172653 10.365051 6.789778 16 C 4.708982 6.432064 1.304747 8.894475 5.982426 17 C 6.024095 8.037136 2.306655 7.760792 7.340248 18 C 5.238472 7.367701 1.378609 6.862937 6.544665 19 C 8.249280 10.395434 6.487260 1.163064 9.107435 20 C 5.628119 7.868432 2.462858 5.393499 6.850918 21 C 6.538033 8.792293 3.732572 4.832375 7.715832 22 C 7.264147 9.515878 4.877799 3.510128 8.333800 23 C 7.193550 9.404995 5.090138 2.592299 8.170821 24 C 6.373754 8.543821 4.252008 3.511433 7.354074 25 C 5.539934 7.737862 2.871017 4.834140 6.654122 26 C 4.033754 4.385133 4.429254 11.351390 4.667872 27 C 4.410492 4.499257 5.185515 11.517955 4.796490 28 C 5.498613 5.081128 6.535059 12.831778 5.648374 29 C 6.191072 5.538905 7.210540 13.923305 6.322352 30 C 5.929507 5.442144 6.691982 13.795940 6.224784 31 C 4.919697 4.885082 5.366956 12.576429 5.447207 32 H 2.100819 2.150900 6.355516 9.658686 1.081856 33 H 3.232641 2.148794 6.166633 12.291545 3.146614 34 H 3.247197 5.033976 1.916719 8.167367 4.388980 35 H 5.086244 6.135697 3.322265 10.948821 6.145619 36 H 6.893209 8.925595 3.350540 7.716915 8.192980 37 H 6.903057 9.111444 4.073280 5.635858 8.104711 38 H 8.093161 10.325013 5.836138 3.492077 9.130509 39 H 6.636713 8.693863 4.891990 3.494868 7.497434 40 H 5.132529 7.224796 2.524713 5.648324 6.224404 41 H 4.199316 4.564562 4.928021 10.709436 4.598694 42 H 7.139650 6.266664 8.283675 14.924782 7.149321 43 H 6.725909 6.112018 7.453351 14.709299 6.993317 44 H 3.260680 3.958117 4.089053 10.982971 4.117751 45 H 2.519289 4.186327 2.765974 9.227462 3.748317 46 H 5.644308 6.975036 2.990951 9.638831 6.676216 47 H 6.640193 7.930157 3.470088 10.544166 7.749321 48 H 6.089313 6.953962 4.179878 11.327720 6.994901 11 12 13 14 15 11 C 0.000000 12 C 2.524565 0.000000 13 C 3.388768 1.554223 0.000000 14 C 4.798777 2.544559 1.566221 0.000000 15 C 5.898196 3.919106 2.563772 1.534438 0.000000 16 C 5.452666 2.969487 2.522874 1.504266 2.481318 17 C 7.212932 4.789296 4.818569 3.915603 4.673143 18 C 6.675768 4.387631 4.271682 3.671104 4.347228 19 C 10.383886 8.973929 8.931727 8.921169 9.263581 20 C 7.392175 5.369034 5.284860 4.934025 5.478672 21 C 8.379489 6.411729 6.530158 6.146769 6.769551 22 C 9.260302 7.492304 7.597159 7.345125 7.885390 23 C 9.265076 7.684522 7.632055 7.544231 7.934374 24 C 8.381327 6.840551 6.600805 6.599563 6.872620 25 C 7.403738 5.641599 5.345209 5.237464 5.562318 26 C 3.317135 2.518118 1.524993 2.537912 2.998431 27 C 3.741887 3.586785 2.534302 3.622929 3.665012 28 C 4.408547 4.728596 3.809564 4.770507 4.656855 29 C 4.714802 5.088783 4.354173 5.125964 5.095360 30 C 4.378861 4.399514 3.851638 4.424459 4.636265 31 C 3.683396 3.113874 2.564737 3.127735 3.616364 32 H 3.131471 4.458968 5.220925 6.634596 7.640522 33 H 1.081069 2.860234 3.594278 4.874964 5.921377 34 H 4.394288 2.661276 1.923746 2.476278 3.072547 35 H 4.912051 2.737923 2.169051 1.093480 2.154570 36 H 8.130964 5.747365 5.877871 4.951786 5.672251 37 H 8.619760 6.563943 6.821757 6.313121 7.047511 38 H 10.096163 8.353169 8.558793 8.276119 8.864132 39 H 8.632780 7.298039 6.942275 7.075437 7.214467 40 H 6.856768 5.154920 4.629079 4.613519 4.790563 41 H 4.029735 3.826517 2.725396 3.862852 3.818092 42 H 5.547664 6.136989 5.438046 6.176697 6.059000 43 H 5.024640 5.080452 4.701002 5.099553 5.348804 44 H 2.722201 1.091212 2.189401 2.814669 4.226143 45 H 3.300996 1.091336 2.177555 2.731171 4.177299 46 H 6.082142 4.225620 2.786890 2.169896 1.092406 47 H 6.849159 4.711692 3.515118 2.171809 1.093040 48 H 5.881393 4.241643 2.830940 2.174930 1.092708 16 17 18 19 20 16 C 0.000000 17 C 2.433321 0.000000 18 C 2.229695 1.371871 0.000000 19 C 7.740754 6.611449 5.699879 0.000000 20 C 3.597256 2.535838 1.469538 4.230436 0.000000 21 C 4.722830 3.029005 2.502969 3.717952 1.403073 22 C 5.979348 4.406671 3.774514 2.452439 2.424829 23 C 6.327855 5.207199 4.270653 1.429236 2.801201 24 C 5.545034 4.944346 3.764555 2.452855 2.425105 25 C 4.161400 3.763885 2.486768 3.718974 1.402459 26 C 3.865336 6.248178 5.757878 10.295889 6.765829 27 C 4.872882 7.237980 6.553768 10.527728 7.370428 28 C 6.127709 8.531068 7.906743 11.862535 8.750321 29 C 6.579259 8.992338 8.555217 12.914397 9.549922 30 C 5.874876 8.222852 7.968382 12.735884 9.099138 31 C 4.533496 6.861066 6.616157 11.495571 7.771082 32 H 6.766657 7.938119 7.054431 8.902622 7.150117 33 H 5.732907 7.627677 7.224645 11.299236 8.088718 34 H 2.431061 4.181524 3.166408 7.104315 3.778837 35 H 2.119283 4.263773 4.332874 9.803785 5.702936 36 H 3.492117 1.080562 2.215685 6.607512 2.940388 37 H 4.829217 2.742010 2.729825 4.583342 2.163138 38 H 6.866913 5.070021 4.648529 2.674750 3.408171 39 H 6.187050 5.883374 4.634019 2.675892 3.408471 40 H 3.783202 4.034592 2.687245 4.593216 2.152228 41 H 4.889330 7.133894 6.273800 9.762190 6.903709 42 H 7.643478 10.059035 9.631591 13.931794 10.620130 43 H 6.520704 8.784623 8.671305 13.631089 9.876851 44 H 3.383721 5.143320 5.012078 9.889189 6.133637 45 H 2.554146 3.924889 3.538964 8.136070 4.485790 46 H 2.767143 4.797978 4.189081 8.574510 5.085190 47 H 2.690779 4.482566 4.395142 9.433939 5.581217 48 H 3.436310 5.707173 5.403769 10.242323 6.526813 21 22 23 24 25 21 C 0.000000 22 C 1.385203 0.000000 23 C 2.411816 1.402741 0.000000 24 C 2.790074 2.427806 1.401745 0.000000 25 C 2.415414 2.790016 2.411793 1.386223 0.000000 26 C 8.038708 9.080448 9.035665 7.927234 6.716379 27 C 8.702537 9.610726 9.366153 8.144283 7.059328 28 C 10.085833 10.994170 10.725087 9.481187 8.420639 29 C 10.849303 11.857318 11.714449 10.524977 9.383037 30 C 10.333154 11.441165 11.461187 10.366248 9.135302 31 C 8.979323 10.111176 10.192694 9.150226 7.887618 32 H 7.922811 8.373476 8.107657 7.346613 6.837498 33 H 9.103544 10.068835 10.130480 9.229349 8.171977 34 H 5.108964 6.003736 5.850936 4.734187 3.541330 35 H 6.804334 8.074432 8.403727 7.546532 6.171366 36 H 2.932348 4.252801 5.275532 5.288161 4.291225 37 H 1.085076 2.133079 3.389864 3.874911 3.403885 38 H 2.147336 1.084662 2.159171 3.410175 3.874649 39 H 3.874844 3.410468 2.158383 1.084778 2.148391 40 H 3.397309 3.874184 3.395172 2.143039 1.084191 41 H 8.253286 9.046857 8.671149 7.397535 6.413878 42 H 11.926507 12.923483 12.751661 11.541545 10.421505 43 H 11.064670 12.224880 12.327787 11.278527 10.014892 44 H 7.098089 8.256946 8.570624 7.793884 6.557344 45 H 5.425987 6.527668 6.827928 6.109314 4.918582 46 H 6.442098 7.429287 7.308230 6.150775 4.920427 47 H 6.779026 7.935148 8.090048 7.124705 5.812735 48 H 7.832579 8.935468 8.935618 7.822561 6.540381 26 27 28 29 30 26 C 0.000000 27 C 1.395911 0.000000 28 C 2.410304 1.386701 0.000000 29 C 2.829280 2.430473 1.386428 0.000000 30 C 2.445868 2.787276 2.383030 1.391386 0.000000 31 C 1.396727 2.380961 2.724299 2.396730 1.385629 32 H 5.638281 5.629417 6.454803 7.218817 7.226485 33 H 3.163252 3.683965 4.097687 4.094871 3.621598 34 H 3.196219 3.611384 4.996522 5.879398 5.636228 35 H 2.765112 4.043005 5.001110 5.058355 4.105295 36 H 7.302314 8.314190 9.602142 10.032829 9.218688 37 H 8.341788 9.146902 10.517371 11.167267 10.526668 38 H 10.058664 10.634534 12.020275 12.854089 12.391834 39 H 8.150272 8.182505 9.465005 10.601114 10.584260 40 H 5.897489 6.123918 7.462370 8.473587 8.317792 41 H 2.147496 1.082750 2.148322 3.405875 3.869937 42 H 3.913246 3.406977 2.148860 1.084163 2.164793 43 H 3.413056 3.871190 3.380956 2.164689 1.084449 44 H 2.742013 3.991974 4.931935 4.989357 4.054720 45 H 3.462761 4.491334 5.717432 6.141308 5.436164 46 H 3.324130 3.653954 4.733637 5.438520 5.221748 47 H 4.007964 4.727080 5.638554 5.958999 5.404779 48 H 2.666615 3.192121 3.927455 4.234302 3.845799 31 32 33 34 35 31 C 0.000000 32 H 6.485873 0.000000 33 H 3.118428 4.162490 0.000000 34 H 4.435591 5.020115 4.971547 0.000000 35 H 2.833861 7.123859 4.783822 3.479599 0.000000 36 H 7.858927 8.741188 8.550630 5.223976 5.207011 37 H 9.149343 8.377481 9.278898 5.637146 6.817704 38 H 11.045728 9.127314 10.908406 7.027133 8.943013 39 H 9.445618 7.402260 9.505458 5.022531 8.084628 40 H 7.129656 6.475937 7.586006 2.757350 5.630161 41 H 3.369531 5.288569 4.240800 3.171407 4.523045 42 H 3.390734 8.002083 4.862034 6.933426 6.065332 43 H 2.136356 8.015595 4.126205 6.557514 4.577486 44 H 2.809096 5.155182 2.682094 3.643058 2.561363 45 H 4.107629 4.597736 3.789298 2.556657 3.021123 46 H 4.247834 7.419810 6.259221 2.651602 3.062893 47 H 4.427761 8.597278 6.840044 3.881777 2.513497 48 H 3.064320 7.889433 5.745013 3.746688 2.475770 36 37 38 39 40 36 H 0.000000 37 H 2.312879 0.000000 38 H 4.712848 2.457190 0.000000 39 H 6.302131 4.959649 4.305822 0.000000 40 H 4.763121 4.300682 4.958828 2.472910 0.000000 41 H 8.210930 8.808426 10.092377 7.334099 5.433725 42 H 11.095614 12.250377 13.925598 11.576194 9.491762 43 H 9.731311 11.175094 13.144386 11.548671 9.238917 44 H 6.034494 7.109509 9.064454 8.308949 6.115156 45 H 4.830490 5.527191 7.346011 6.681118 4.607136 46 H 5.808968 6.878080 8.454571 6.377214 4.041229 47 H 5.372693 6.965360 8.864419 7.543102 5.155832 48 H 6.703283 8.112592 9.924793 8.087691 5.702721 41 42 43 44 45 41 H 0.000000 42 H 4.291289 0.000000 43 H 4.953930 2.522943 0.000000 44 H 4.477062 5.989583 4.533647 0.000000 45 H 4.567109 7.200579 6.087148 1.772236 0.000000 46 H 3.494834 6.393032 6.056474 4.767274 4.408127 47 H 4.896584 6.872470 5.984037 4.909719 4.823197 48 H 3.556775 5.130748 4.542093 4.415795 4.737552 46 47 48 46 H 0.000000 47 H 1.775401 0.000000 48 H 1.774650 1.771091 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2295883 0.0722156 0.0655257 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2348878625 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-53453.chk" B after Tr= 0.000027 0.000007 -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= 40649283. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 202. Iteration 1 A*A^-1 deviation from orthogonality is 1.90D-15 for 1614 1397. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1502. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 3148 761. Error on total polarization charges = 0.00935 SCF Done: E(RAPF) = -1794.20712089 A.U. after 4 cycles NFock= 4 Conv=0.41D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000053 0.000000203 0.000000076 2 9 0.000000247 0.000000825 0.000000455 3 9 -0.000000023 0.000000689 0.000000102 4 8 -0.000000018 0.000000065 -0.000000049 5 7 0.000000316 -0.000000178 0.000000603 6 7 0.000000286 -0.000000284 0.000000392 7 7 0.000000732 -0.000000223 0.000000767 8 7 -0.000000010 -0.000000096 -0.000000244 9 7 -0.000000439 -0.000001662 -0.000000857 10 6 0.000000440 -0.000000317 0.000000395 11 6 0.000000485 0.000000044 0.000000583 12 6 0.000000324 0.000000223 0.000000330 13 6 0.000000035 0.000000217 0.000000153 14 6 -0.000000051 0.000000371 -0.000000003 15 6 -0.000000299 0.000000649 -0.000000199 16 6 -0.000000235 0.000000227 -0.000000038 17 6 -0.000000161 -0.000000083 -0.000000182 18 6 -0.000000195 -0.000000219 -0.000000205 19 6 -0.000000379 -0.000001401 -0.000000753 20 6 -0.000000208 -0.000000538 -0.000000442 21 6 -0.000000212 -0.000000776 -0.000000316 22 6 -0.000000346 -0.000001015 -0.000000467 23 6 -0.000000262 -0.000001169 -0.000000601 24 6 -0.000000316 -0.000000910 -0.000000642 25 6 -0.000000314 -0.000000575 -0.000000542 26 6 0.000000095 0.000000534 0.000000184 27 6 0.000000008 0.000000488 0.000000145 28 6 0.000000024 0.000000766 0.000000105 29 6 0.000000150 0.000000949 0.000000389 30 6 0.000000198 0.000000986 0.000000511 31 6 0.000000190 0.000000782 0.000000284 32 1 0.000000461 -0.000000650 0.000000502 33 1 0.000000498 0.000000311 0.000000685 34 1 -0.000000075 -0.000000053 -0.000000111 35 1 0.000000057 0.000000600 0.000000163 36 1 -0.000000146 -0.000000181 -0.000000207 37 1 -0.000000102 -0.000000741 -0.000000271 38 1 -0.000000236 -0.000001216 -0.000000504 39 1 -0.000000411 -0.000000962 -0.000000728 40 1 -0.000000295 -0.000000469 -0.000000474 41 1 -0.000000059 0.000000302 0.000000012 42 1 0.000000156 0.000001140 0.000000408 43 1 0.000000293 0.000001185 0.000000570 44 1 0.000000355 0.000000290 0.000000550 45 1 0.000000249 -0.000000041 0.000000276 46 1 -0.000000312 0.000000440 -0.000000333 47 1 -0.000000313 0.000000695 -0.000000303 48 1 -0.000000236 0.000000776 -0.000000169 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001662 RMS 0.000000497 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000126 RMS 0.000000034 Search for a local minimum. Step number 60 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 60 DE= -3.73D-11 DEPred=-1.64D-11 R= 2.27D+00 Trust test= 2.27D+00 RLast= 9.90D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 -1 0 0 0 -1 -1 0 0 0 -1 0 -1 0 -1 ITU= 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 0 0 -1 0 0 -1 0 0 ITU= 0 0 0 0 0 0 0 1 0 0 1 1 -1 1 -1 1 -1 -1 1 0 Eigenvalues --- 0.00212 0.00253 0.00307 0.00390 0.00516 Eigenvalues --- 0.00801 0.00941 0.01264 0.01438 0.01633 Eigenvalues --- 0.01794 0.01920 0.02047 0.02067 0.02078 Eigenvalues --- 0.02129 0.02141 0.02155 0.02175 0.02185 Eigenvalues --- 0.02194 0.02202 0.02212 0.02228 0.02233 Eigenvalues --- 0.02249 0.02255 0.02275 0.02301 0.02411 Eigenvalues --- 0.02457 0.02491 0.03116 0.04563 0.04688 Eigenvalues --- 0.04886 0.05092 0.05479 0.05553 0.05581 Eigenvalues --- 0.05842 0.06022 0.06120 0.06673 0.07213 Eigenvalues --- 0.07377 0.08469 0.08581 0.09847 0.12562 Eigenvalues --- 0.15061 0.15498 0.15782 0.15915 0.15944 Eigenvalues --- 0.15995 0.16001 0.16002 0.16009 0.16017 Eigenvalues --- 0.16020 0.16128 0.16154 0.16873 0.18486 Eigenvalues --- 0.19029 0.19244 0.20641 0.21988 0.22036 Eigenvalues --- 0.22142 0.22787 0.22969 0.23358 0.23752 Eigenvalues --- 0.23977 0.24572 0.24678 0.24797 0.24967 Eigenvalues --- 0.25062 0.25142 0.25821 0.26184 0.26624 Eigenvalues --- 0.27208 0.28251 0.29376 0.29578 0.30962 Eigenvalues --- 0.32094 0.33581 0.34450 0.34485 0.34527 Eigenvalues --- 0.34614 0.34686 0.34812 0.34904 0.35347 Eigenvalues --- 0.35415 0.35443 0.35462 0.35495 0.35548 Eigenvalues --- 0.35690 0.35970 0.35985 0.36402 0.36886 Eigenvalues --- 0.39439 0.40685 0.41083 0.41972 0.42314 Eigenvalues --- 0.42854 0.43905 0.45330 0.45509 0.46554 Eigenvalues --- 0.46736 0.46807 0.46959 0.47496 0.47529 Eigenvalues --- 0.47961 0.48524 0.49203 0.51084 0.51413 Eigenvalues --- 0.52240 0.53681 0.54099 0.56126 0.59200 Eigenvalues --- 0.63955 0.67600 1.26331 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 60 59 58 57 56 55 54 53 52 51 RFO step: Lambda=-2.11073936D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.11854469D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002151 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28399 -0.00000 0.00000 -0.00000 -0.00000 3.28399 R2 3.24078 -0.00000 0.00000 -0.00000 -0.00000 3.24078 R3 2.56040 0.00000 0.00000 -0.00000 -0.00000 2.56039 R4 2.54003 0.00000 0.00000 -0.00000 -0.00000 2.54003 R5 2.65202 0.00000 0.00000 0.00000 0.00000 2.65202 R6 1.84701 -0.00000 0.00000 -0.00000 -0.00000 1.84701 R7 2.55187 -0.00000 0.00000 -0.00000 -0.00000 2.55187 R8 2.54375 0.00000 0.00000 0.00000 0.00000 2.54375 R9 2.73198 -0.00000 0.00000 0.00000 0.00000 2.73198 R10 2.49770 0.00000 0.00000 0.00000 0.00000 2.49770 R11 2.56659 -0.00000 0.00000 -0.00000 -0.00000 2.56659 R12 2.49785 0.00000 0.00000 0.00000 0.00000 2.49785 R13 2.46561 0.00000 0.00000 0.00000 0.00000 2.46561 R14 2.60519 0.00000 0.00000 0.00000 0.00000 2.60519 R15 2.19787 0.00000 0.00000 0.00000 0.00000 2.19787 R16 2.04441 -0.00000 0.00000 -0.00000 -0.00000 2.04441 R17 2.04293 0.00000 0.00000 0.00000 0.00000 2.04293 R18 2.93706 0.00000 0.00000 0.00000 0.00000 2.93706 R19 2.06209 -0.00000 0.00000 -0.00000 -0.00000 2.06209 R20 2.06233 -0.00000 0.00000 -0.00000 -0.00000 2.06233 R21 2.95973 0.00000 0.00000 -0.00000 -0.00000 2.95973 R22 2.88182 0.00000 0.00000 0.00000 0.00000 2.88182 R23 2.89967 -0.00000 0.00000 0.00000 0.00000 2.89967 R24 2.84265 0.00000 0.00000 0.00000 0.00000 2.84265 R25 2.06638 -0.00000 0.00000 -0.00000 -0.00000 2.06638 R26 2.06435 0.00000 0.00000 0.00000 0.00000 2.06435 R27 2.06555 -0.00000 0.00000 -0.00000 -0.00000 2.06555 R28 2.06492 0.00000 0.00000 -0.00000 -0.00000 2.06492 R29 2.59246 0.00000 0.00000 0.00000 0.00000 2.59246 R30 2.04197 -0.00000 0.00000 -0.00000 -0.00000 2.04197 R31 2.77702 0.00000 0.00000 0.00000 0.00000 2.77702 R32 2.70086 0.00000 0.00000 -0.00000 -0.00000 2.70086 R33 2.65142 0.00000 0.00000 0.00000 0.00000 2.65142 R34 2.65026 0.00000 0.00000 0.00000 0.00000 2.65026 R35 2.61765 -0.00000 0.00000 -0.00000 -0.00000 2.61765 R36 2.05050 -0.00000 0.00000 -0.00000 -0.00000 2.05050 R37 2.65080 0.00000 0.00000 0.00000 0.00000 2.65080 R38 2.04971 0.00000 0.00000 -0.00000 -0.00000 2.04971 R39 2.64891 0.00000 0.00000 -0.00000 -0.00000 2.64891 R40 2.61958 0.00000 0.00000 0.00000 0.00000 2.61958 R41 2.04993 0.00000 0.00000 0.00000 0.00000 2.04993 R42 2.04882 -0.00000 0.00000 -0.00000 -0.00000 2.04882 R43 2.63789 -0.00000 0.00000 -0.00000 -0.00000 2.63789 R44 2.63943 0.00000 0.00000 0.00000 0.00000 2.63943 R45 2.62049 0.00000 0.00000 0.00000 0.00000 2.62049 R46 2.04610 0.00000 0.00000 0.00000 0.00000 2.04610 R47 2.61997 -0.00000 0.00000 -0.00000 -0.00000 2.61997 R48 2.62934 -0.00000 0.00000 0.00000 0.00000 2.62934 R49 2.04877 0.00000 0.00000 0.00000 0.00000 2.04877 R50 2.61846 -0.00000 0.00000 -0.00000 -0.00000 2.61846 R51 2.04931 -0.00000 0.00000 -0.00000 -0.00000 2.04931 A1 1.56409 0.00000 0.00000 0.00000 0.00000 1.56409 A2 1.85758 0.00000 0.00000 -0.00000 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0.00000 0.00000 0.00000 0.01275 D103 0.00008 0.00000 0.00000 0.00000 0.00000 0.00008 D104 3.14111 0.00000 0.00000 0.00000 0.00000 3.14111 D105 -0.01083 0.00000 0.00000 -0.00000 -0.00000 -0.01083 D106 3.12856 -0.00000 0.00000 -0.00000 -0.00000 3.12856 D107 -3.13885 0.00000 0.00000 -0.00000 -0.00000 -3.13886 D108 0.00054 -0.00000 0.00000 -0.00000 -0.00000 0.00054 D109 3.14109 0.00000 0.00000 0.00000 0.00000 3.14109 D110 -0.00063 0.00000 0.00000 -0.00000 -0.00000 -0.00063 D111 0.00006 -0.00000 0.00000 0.00000 0.00000 0.00006 D112 3.14153 -0.00000 0.00000 0.00000 0.00000 3.14153 D113 -3.14116 -0.00000 0.00000 -0.00000 -0.00000 -3.14116 D114 0.00016 -0.00000 0.00000 -0.00000 -0.00000 0.00016 D115 0.00055 -0.00000 0.00000 -0.00000 -0.00000 0.00055 D116 -3.14131 -0.00000 0.00000 -0.00000 -0.00000 -3.14131 D117 0.00006 -0.00000 0.00000 -0.00000 -0.00000 0.00006 D118 -3.14080 -0.00000 0.00000 0.00000 0.00000 -3.14080 D119 -3.14126 -0.00000 0.00000 0.00000 0.00000 -3.14126 D120 0.00106 -0.00000 0.00000 0.00000 0.00000 0.00106 D121 3.13882 -0.00000 0.00000 0.00000 0.00000 3.13882 D122 -0.00061 0.00000 0.00000 0.00000 0.00000 -0.00061 D123 -0.00349 -0.00000 0.00000 0.00000 0.00000 -0.00349 D124 3.14026 0.00000 0.00000 0.00000 0.00000 3.14026 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000129 0.000006 NO RMS Displacement 0.000022 0.000004 NO Predicted change in Energy=-9.146252D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965005 7.977806 6.696179 2 9 0 -2.000555 10.814036 2.790446 3 9 0 2.384587 9.355870 -0.047434 4 8 0 1.084286 8.430111 4.473324 5 7 0 1.112236 11.209731 5.093614 6 7 0 2.117106 10.937280 5.953594 7 7 0 2.694608 12.634663 4.573019 8 7 0 -0.488044 7.380432 6.491700 9 7 0 3.764725 4.202468 11.976112 10 6 0 3.038855 11.816497 5.601006 11 6 0 1.474428 12.219239 4.280172 12 6 0 -0.110568 10.438703 5.111382 13 6 0 -0.053999 9.196428 4.179093 14 6 0 -1.351653 8.342119 4.377333 15 6 0 -1.365908 7.116380 3.454370 16 6 0 -1.473551 7.894173 5.808173 17 6 0 -2.183211 7.277919 8.052647 18 6 0 -0.863214 7.031637 7.771603 19 6 0 2.980869 4.684905 11.265097 20 6 0 0.124511 6.436285 8.682369 21 6 0 -0.109846 6.366553 10.063973 22 6 0 0.820456 5.791093 10.913778 23 6 0 2.016713 5.277021 10.391876 24 6 0 2.266433 5.348601 9.014412 25 6 0 1.326450 5.923447 8.173224 26 6 0 0.067772 9.647530 2.727444 27 6 0 1.184454 9.289981 1.969983 28 6 0 1.297009 9.716445 0.655297 29 6 0 0.330563 10.498856 0.042112 30 6 0 -0.788113 10.862854 0.785096 31 6 0 -0.898401 10.436320 2.098821 32 1 0 3.991813 11.872389 6.110083 33 1 0 0.826394 12.616662 3.511524 34 1 0 0.907645 7.989448 5.327673 35 1 0 -2.211413 8.975232 4.141369 36 1 0 -2.733404 7.070022 8.959112 37 1 0 -1.019843 6.780937 10.485377 38 1 0 0.631560 5.744498 11.980849 39 1 0 3.191775 4.951543 8.610889 40 1 0 1.515271 5.972376 7.106723 41 1 0 1.959304 8.679499 2.416375 42 1 0 0.452549 10.813415 -0.988218 43 1 0 -1.576570 11.472910 0.358251 44 1 0 -0.940309 11.089429 4.830617 45 1 0 -0.256498 10.114579 6.143206 46 1 0 -0.483927 6.497377 3.634079 47 1 0 -2.259254 6.513444 3.636412 48 1 0 -1.368447 7.423870 2.405821 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.922308 0.000000 3 F 8.717426 5.423033 0.000000 4 O 4.641381 4.246342 4.794275 0.000000 5 N 5.444029 3.892380 5.611244 2.848128 0.000000 6 N 5.927713 5.193826 6.211662 3.089307 1.350393 7 N 7.630554 5.341985 5.674079 4.503481 2.192111 8 N 2.556170 5.270352 7.410441 2.765481 4.379392 9 N 9.349874 12.701486 13.154011 9.019398 10.173801 10 C 7.209805 5.856606 6.195775 4.069352 2.082660 11 C 6.598137 4.033532 5.268343 3.814055 1.346097 12 C 4.088448 3.016565 5.831956 2.422651 1.445700 13 C 4.036672 2.886880 4.882178 1.403391 2.499969 14 C 2.848277 3.008265 5.879264 2.439416 3.847987 15 C 3.715978 3.810018 5.598586 2.961014 5.058047 16 C 1.737810 4.232021 7.163095 2.934549 4.264952 17 C 1.714949 6.342574 9.528587 4.981529 5.922414 18 C 2.543481 6.357044 8.779956 4.077638 5.341395 19 C 8.189727 11.584496 12.253442 7.984471 9.173460 20 C 3.983259 7.641687 9.478470 4.755268 6.053144 21 C 4.700010 8.732644 10.835071 6.077793 7.046582 22 C 6.074502 9.958744 11.631953 6.965161 7.957455 23 C 6.765347 10.226373 11.213899 6.770572 8.005417 24 C 6.297211 9.317506 9.909048 5.613791 7.145465 25 C 4.981831 7.997570 8.971087 4.475630 6.121657 26 C 5.266552 2.375434 3.626658 2.358708 3.021612 27 C 6.424698 3.624940 2.348326 2.648797 3.667114 28 C 7.594728 4.078909 1.344125 4.034506 4.686438 29 C 7.841752 3.617567 2.352329 4.948075 5.160817 30 C 6.928439 2.343892 3.609727 4.798660 4.721756 31 C 5.608106 1.354903 4.068389 3.687029 3.689121 32 H 7.994286 6.931708 6.843322 4.793952 3.124786 33 H 6.784963 3.429440 5.072171 4.303345 2.136391 34 H 4.107355 4.782619 5.739359 0.977393 3.235253 35 H 2.844260 2.291431 6.230102 3.356930 4.116600 36 H 2.449199 7.253079 10.608338 6.045403 6.846037 37 H 4.424270 8.742976 11.364881 6.579658 7.295963 38 H 6.771313 10.820894 12.680485 7.986263 8.805329 39 H 7.122522 9.757391 9.747626 5.801844 7.473997 40 H 4.925766 7.377869 7.961515 3.627809 5.625384 41 H 6.561853 4.514052 2.590116 2.249198 3.779843 42 H 8.875265 4.505112 2.596590 5.992301 6.130329 43 H 7.369724 2.555279 4.509679 5.768241 5.451844 44 H 4.154746 2.315655 6.152686 3.361341 2.072819 45 H 3.493936 3.843433 6.773108 2.724635 2.043143 46 H 4.209974 4.652464 5.472924 2.626610 5.185003 47 H 3.464768 4.390635 6.573840 3.943766 5.962004 48 H 4.611183 3.469975 4.882249 3.361991 5.264101 6 7 8 9 10 6 N 0.000000 7 N 2.262875 0.000000 8 N 4.441569 6.435647 0.000000 9 N 9.183848 11.271772 7.633104 0.000000 10 C 1.321727 1.358182 5.736813 9.957023 0.000000 11 C 2.203814 1.321808 5.670644 11.346435 2.086681 12 C 2.433194 3.602928 3.376505 10.051520 3.472307 13 C 3.300473 4.419444 2.972269 10.015777 4.295620 14 C 4.609962 5.902241 2.478147 10.052635 5.731077 15 C 5.742542 6.941946 3.172655 10.365055 6.789778 16 C 4.708977 6.432060 1.304747 8.894476 5.982420 17 C 6.024091 8.037141 2.306654 7.760794 7.340245 18 C 5.238465 7.367696 1.378609 6.862938 6.544656 19 C 8.249264 10.395409 6.487260 1.163064 9.107409 20 C 5.628109 7.868421 2.462858 5.393499 6.850904 21 C 6.538048 8.792311 3.732575 4.832375 7.715846 22 C 7.264157 9.515888 4.877802 3.510128 8.333807 23 C 7.193535 9.404973 5.090139 2.592299 8.170798 24 C 6.373715 8.543770 4.252006 3.511434 7.354023 25 C 5.539893 7.737813 2.871013 4.834140 6.654072 26 C 4.033766 4.385131 4.429253 11.351388 4.667881 27 C 4.410509 4.499251 5.185513 11.517951 4.796500 28 C 5.498632 5.081124 6.535057 12.831774 5.648388 29 C 6.191089 5.538908 7.210539 13.923302 6.322367 30 C 5.929521 5.442151 6.691983 13.795938 6.224798 31 C 4.919708 4.885088 5.366957 12.576428 5.447217 32 H 2.100819 2.150900 6.355503 9.658651 1.081856 33 H 3.232641 2.148794 6.166628 12.291529 3.146614 34 H 3.247197 5.033961 1.916718 8.167366 4.388971 35 H 5.086243 6.135699 3.322264 10.948821 6.145620 36 H 6.893205 8.925602 3.350541 7.716919 8.192978 37 H 6.903093 9.111489 4.073286 5.635858 8.104750 38 H 8.093184 10.325042 5.836141 3.492077 9.130533 39 H 6.636654 8.693786 4.891987 3.494869 7.497358 40 H 5.132464 7.224719 2.524707 5.648324 6.224327 41 H 4.199333 4.564549 4.928018 10.709431 4.598702 42 H 7.139668 6.266668 8.283675 14.924778 7.149338 43 H 6.725921 6.112029 7.453352 14.709298 6.993331 44 H 3.260677 3.958122 4.089058 10.982972 4.117751 45 H 2.519283 4.186327 2.765975 9.227463 3.748314 46 H 5.644313 6.975025 2.990953 9.638836 6.676214 47 H 6.640195 7.930151 3.470090 10.544170 7.749320 48 H 6.089321 6.953957 4.179880 11.327725 6.994905 11 12 13 14 15 11 C 0.000000 12 C 2.524565 0.000000 13 C 3.388760 1.554224 0.000000 14 C 4.798774 2.544560 1.566220 0.000000 15 C 5.898188 3.919107 2.563772 1.534438 0.000000 16 C 5.452666 2.969490 2.522874 1.504267 2.481317 17 C 7.212942 4.789305 4.818572 3.915603 4.673139 18 C 6.675768 4.387637 4.271683 3.671104 4.347227 19 C 10.383870 8.973929 8.931726 8.921169 9.263585 20 C 7.392170 5.369038 5.284861 4.934025 5.478673 21 C 8.379511 6.411752 6.530170 6.146773 6.769548 22 C 9.260317 7.492322 7.597168 7.345128 7.885388 23 C 9.265062 7.684523 7.632055 7.544232 7.934378 24 C 8.381287 6.840535 6.600794 6.599560 6.872628 25 C 7.403699 5.641581 5.345197 5.237461 5.562325 26 C 3.317127 2.518118 1.524993 2.537912 2.998429 27 C 3.741872 3.586785 2.534301 3.622928 3.665009 28 C 4.408534 4.728596 3.809564 4.770506 4.656852 29 C 4.714795 5.088783 4.354173 5.125964 5.095357 30 C 4.378861 4.399514 3.851638 4.424460 4.636263 31 C 3.683396 3.113874 2.564737 3.127736 3.616362 32 H 3.131471 4.458967 5.220928 6.634595 7.640524 33 H 1.081069 2.860235 3.594265 4.874960 5.921364 34 H 4.394273 2.661276 1.923745 2.476278 3.072549 35 H 4.912054 2.737923 2.169051 1.093480 2.154570 36 H 8.130976 5.747375 5.877874 4.951785 5.672247 37 H 8.619807 6.563981 6.821778 6.313128 7.047506 38 H 10.096194 8.353197 8.558808 8.276124 8.864129 39 H 8.632717 7.298010 6.942256 7.075432 7.214477 40 H 6.856702 5.154883 4.629054 4.613513 4.790576 41 H 4.029715 3.826517 2.725395 3.862850 3.818090 42 H 5.547658 6.136989 5.438046 6.176697 6.058997 43 H 5.024645 5.080452 4.701003 5.099555 5.348802 44 H 2.722208 1.091211 2.189402 2.814672 4.226145 45 H 3.300999 1.091336 2.177555 2.731169 4.177299 46 H 6.082129 4.225621 2.786889 2.169896 1.092406 47 H 6.849153 4.711693 3.515118 2.171809 1.093040 48 H 5.881385 4.241643 2.830941 2.174930 1.092708 16 17 18 19 20 16 C 0.000000 17 C 2.433321 0.000000 18 C 2.229695 1.371871 0.000000 19 C 7.740755 6.611451 5.699880 0.000000 20 C 3.597256 2.535839 1.469538 4.230437 0.000000 21 C 4.722832 3.029003 2.502970 3.717952 1.403073 22 C 5.979350 4.406670 3.774515 2.452440 2.424829 23 C 6.327856 5.207201 4.270654 1.429236 2.801202 24 C 5.545033 4.944349 3.764555 2.452855 2.425106 25 C 4.161399 3.763888 2.486768 3.718974 1.402459 26 C 3.865336 6.248181 5.757879 10.295887 6.765829 27 C 4.872881 7.237980 6.553767 10.527724 7.370427 28 C 6.127708 8.531068 7.906742 11.862531 8.750320 29 C 6.579260 8.992339 8.555218 12.914393 9.549921 30 C 5.874878 8.222856 7.968384 12.735883 9.099139 31 C 4.533497 6.861070 6.616159 11.495570 7.771084 32 H 6.766650 7.938111 7.054418 8.902590 7.150098 33 H 5.732909 7.627692 7.224649 11.299223 8.088717 34 H 2.431060 4.181524 3.166408 7.104314 3.778836 35 H 2.119283 4.263773 4.332874 9.803785 5.702936 36 H 3.492116 1.080562 2.215685 6.607516 2.940389 37 H 4.829222 2.742004 2.729826 4.583341 2.163138 38 H 6.866915 5.070018 4.648529 2.674750 3.408171 39 H 6.187048 5.883378 4.634019 2.675892 3.408471 40 H 3.783199 4.034598 2.687246 4.593216 2.152228 41 H 4.889327 7.133892 6.273797 9.762185 6.903706 42 H 7.643479 10.059036 9.631592 13.931790 10.620129 43 H 6.520707 8.784628 8.671308 13.631088 9.876853 44 H 3.383728 5.143334 5.012087 9.889191 6.133644 45 H 2.554147 3.924898 3.538971 8.136072 4.485796 46 H 2.767143 4.797974 4.189081 8.574515 5.085191 47 H 2.690778 4.482560 4.395140 9.433943 5.581217 48 H 3.436310 5.707169 5.403769 10.242327 6.526814 21 22 23 24 25 21 C 0.000000 22 C 1.385203 0.000000 23 C 2.411816 1.402741 0.000000 24 C 2.790074 2.427806 1.401745 0.000000 25 C 2.415414 2.790016 2.411793 1.386223 0.000000 26 C 8.038719 9.080457 9.035664 7.927223 6.716366 27 C 8.702546 9.610733 9.366150 8.144270 7.059314 28 C 10.085841 10.994177 10.725083 9.481173 8.420625 29 C 10.849312 11.857325 11.714447 10.524965 9.383024 30 C 10.333166 11.441174 11.461186 10.366237 9.135292 31 C 8.979335 10.111186 10.192694 9.150216 7.887608 32 H 7.922820 8.373479 8.107628 7.346554 6.837442 33 H 9.103570 10.068853 10.130470 9.229312 8.171942 34 H 5.108974 6.003744 5.850935 4.734176 3.541316 35 H 6.804338 8.074435 8.403728 7.546529 6.171363 36 H 2.932344 4.252799 5.275535 5.288168 4.291232 37 H 1.085076 2.133078 3.389864 3.874911 3.403885 38 H 2.147336 1.084662 2.159171 3.410175 3.874649 39 H 3.874843 3.410468 2.158384 1.084778 2.148391 40 H 3.397309 3.874184 3.395171 2.143039 1.084191 41 H 8.253293 9.046863 8.671145 7.397520 6.413862 42 H 11.926516 12.923490 12.751659 11.541533 10.421493 43 H 11.064682 12.224890 12.327787 11.278517 10.014882 44 H 7.098114 8.256967 8.570627 7.793872 6.557331 45 H 5.426012 6.527689 6.827931 6.109300 4.918565 46 H 6.442095 7.429285 7.308234 6.150785 4.920437 47 H 6.779017 7.935141 8.090051 7.124717 5.812747 48 H 7.832578 8.935468 8.935621 7.822568 6.540388 26 27 28 29 30 26 C 0.000000 27 C 1.395910 0.000000 28 C 2.410304 1.386701 0.000000 29 C 2.829280 2.430473 1.386428 0.000000 30 C 2.445868 2.787276 2.383030 1.391386 0.000000 31 C 1.396727 2.380961 2.724299 2.396730 1.385629 32 H 5.638292 5.629434 6.454824 7.218838 7.226503 33 H 3.163232 3.683933 4.097655 4.094847 3.621587 34 H 3.196218 3.611383 4.996521 5.879397 5.636228 35 H 2.765113 4.043005 5.001111 5.058357 4.105298 36 H 7.302316 8.314190 9.602142 10.032831 9.218692 37 H 8.341809 9.146920 10.517389 11.167287 10.526689 38 H 10.058678 10.634546 12.020287 12.854103 12.391849 39 H 8.150252 8.182482 9.464982 10.601093 10.584240 40 H 5.897465 6.123891 7.462345 8.473564 8.317772 41 H 2.147496 1.082750 2.148322 3.405875 3.869937 42 H 3.913246 3.406977 2.148860 1.084163 2.164793 43 H 3.413056 3.871190 3.380956 2.164689 1.084449 44 H 2.742013 3.991974 4.931934 4.989356 4.054719 45 H 3.462761 4.491335 5.717433 6.141307 5.436164 46 H 3.324127 3.653949 4.733632 5.438516 5.221745 47 H 4.007963 4.727077 5.638551 5.958997 5.404778 48 H 2.666614 3.192120 3.927453 4.234300 3.845796 31 32 33 34 35 31 C 0.000000 32 H 6.485885 0.000000 33 H 3.118420 4.162490 0.000000 34 H 4.435591 5.020108 4.971529 0.000000 35 H 2.833863 7.123858 4.783826 3.479599 0.000000 36 H 7.858931 8.741181 8.550649 5.223977 5.207010 37 H 9.149365 8.377515 9.278949 5.637164 6.817712 38 H 11.045743 9.127334 10.908439 7.027145 8.943018 39 H 9.445599 7.402175 9.505398 5.022512 8.084622 40 H 7.129635 6.475855 7.585944 2.757319 5.630154 41 H 3.369531 5.288584 4.240765 3.171405 4.523045 42 H 3.390734 8.002106 4.862010 6.933425 6.065334 43 H 2.136356 8.015613 4.126202 6.557514 4.577489 44 H 2.809096 5.155181 2.682105 3.643059 2.561366 45 H 4.107628 4.597731 3.789304 2.556658 3.021118 46 H 4.247832 7.419811 6.259202 2.651605 3.062893 47 H 4.427760 8.597277 6.840036 3.881778 2.513497 48 H 3.064318 7.889440 5.744997 3.746691 2.475770 36 37 38 39 40 36 H 0.000000 37 H 2.312865 0.000000 38 H 4.712843 2.457188 0.000000 39 H 6.302139 4.959649 4.305822 0.000000 40 H 4.763131 4.300683 4.958828 2.472909 0.000000 41 H 8.210928 8.808441 10.092388 7.334074 5.433695 42 H 11.095616 12.250396 13.925612 11.576172 9.491739 43 H 9.731316 11.175116 13.144403 11.548653 9.238898 44 H 6.034509 7.109552 9.064484 8.308924 6.115126 45 H 4.830499 5.527233 7.346041 6.681092 4.607101 46 H 5.808963 6.878073 8.454567 6.377227 4.041247 47 H 5.372685 6.965344 8.864407 7.543121 5.155856 48 H 6.703278 8.112589 9.924790 8.087700 5.702731 41 42 43 44 45 41 H 0.000000 42 H 4.291289 0.000000 43 H 4.953930 2.522943 0.000000 44 H 4.477062 5.989581 4.533646 0.000000 45 H 4.567111 7.200579 6.087147 1.772236 0.000000 46 H 3.494829 6.393028 6.056471 4.767277 4.408128 47 H 4.896581 6.872469 5.984037 4.909723 4.823196 48 H 3.556774 5.130745 4.542090 4.415796 4.737551 46 47 48 46 H 0.000000 47 H 1.775401 0.000000 48 H 1.774650 1.771091 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2295882 0.0722157 0.0655256 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2350911444 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-53453.chk" B after Tr= -0.000018 -0.000005 0.000008 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40649283. Iteration 1 A*A^-1 deviation from unit magnitude is 4.77D-15 for 2925. Iteration 1 A*A^-1 deviation from orthogonality is 3.06D-15 for 1396 612. Iteration 1 A^-1*A deviation from unit magnitude is 4.33D-15 for 2925. Iteration 1 A^-1*A deviation from orthogonality is 2.51D-15 for 2327 2119. Error on total polarization charges = 0.00935 SCF Done: E(RAPF) = -1794.20712089 A.U. after 4 cycles NFock= 4 Conv=0.35D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000096 0.000000260 0.000000004 2 9 0.000000279 0.000000793 0.000000466 3 9 -0.000000020 0.000000704 0.000000076 4 8 -0.000000032 0.000000064 -0.000000148 5 7 0.000000401 0.000000085 0.000000398 6 7 0.000000429 -0.000000388 0.000000438 7 7 0.000000398 -0.000000113 0.000000565 8 7 -0.000000229 -0.000000019 -0.000000178 9 7 -0.000000469 -0.000001643 -0.000000888 10 6 0.000000454 -0.000000546 0.000000586 11 6 0.000000470 0.000000034 0.000000665 12 6 0.000000313 0.000000043 0.000000322 13 6 0.000000118 0.000000407 0.000000131 14 6 -0.000000031 0.000000360 0.000000024 15 6 -0.000000253 0.000000596 -0.000000190 16 6 -0.000000012 0.000000144 -0.000000079 17 6 -0.000000071 -0.000000070 -0.000000221 18 6 -0.000000115 -0.000000321 -0.000000142 19 6 -0.000000365 -0.000001426 -0.000000734 20 6 -0.000000215 -0.000000522 -0.000000376 21 6 -0.000000168 -0.000000754 -0.000000440 22 6 -0.000000157 -0.000001062 -0.000000549 23 6 -0.000000399 -0.000001089 -0.000000623 24 6 -0.000000435 -0.000000889 -0.000000631 25 6 -0.000000272 -0.000000659 -0.000000440 26 6 0.000000123 0.000000516 0.000000198 27 6 0.000000046 0.000000492 0.000000102 28 6 0.000000012 0.000000704 0.000000237 29 6 0.000000176 0.000000986 0.000000317 30 6 0.000000203 0.000000997 0.000000454 31 6 0.000000106 0.000000798 0.000000381 32 1 0.000000529 -0.000000617 0.000000517 33 1 0.000000567 0.000000273 0.000000761 34 1 -0.000000112 -0.000000093 0.000000016 35 1 0.000000030 0.000000632 0.000000134 36 1 -0.000000105 -0.000000212 -0.000000144 37 1 -0.000000129 -0.000000685 -0.000000267 38 1 -0.000000218 -0.000001203 -0.000000504 39 1 -0.000000432 -0.000000980 -0.000000703 40 1 -0.000000327 -0.000000475 -0.000000493 41 1 -0.000000079 0.000000336 -0.000000021 42 1 0.000000159 0.000001134 0.000000407 43 1 0.000000274 0.000001186 0.000000579 44 1 0.000000339 0.000000293 0.000000457 45 1 0.000000223 -0.000000009 0.000000328 46 1 -0.000000337 0.000000459 -0.000000344 47 1 -0.000000338 0.000000686 -0.000000295 48 1 -0.000000234 0.000000794 -0.000000152 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001643 RMS 0.000000497 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000135 RMS 0.000000032 Search for a local minimum. Step number 61 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 61 DE= 4.09D-12 DEPred=-9.15D-12 R=-4.47D-01 Trust test=-4.47D-01 RLast= 7.35D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 -1 0 0 0 -1 -1 0 0 0 -1 0 -1 0 ITU= -1 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 0 0 -1 0 0 -1 0 ITU= 0 0 0 0 0 0 0 0 1 0 0 1 1 -1 1 -1 1 -1 -1 1 ITU= 0 Eigenvalues --- 0.00213 0.00262 0.00299 0.00394 0.00480 Eigenvalues --- 0.00808 0.00944 0.01277 0.01434 0.01634 Eigenvalues --- 0.01794 0.01921 0.02047 0.02067 0.02078 Eigenvalues --- 0.02129 0.02142 0.02155 0.02175 0.02186 Eigenvalues --- 0.02194 0.02202 0.02212 0.02228 0.02233 Eigenvalues --- 0.02250 0.02255 0.02275 0.02303 0.02412 Eigenvalues --- 0.02459 0.02493 0.03114 0.04574 0.04685 Eigenvalues --- 0.04886 0.05097 0.05478 0.05557 0.05582 Eigenvalues --- 0.05802 0.06038 0.06125 0.06672 0.07204 Eigenvalues --- 0.07383 0.08472 0.08612 0.09854 0.12560 Eigenvalues --- 0.15049 0.15480 0.15818 0.15923 0.15944 Eigenvalues --- 0.15995 0.16001 0.16002 0.16008 0.16018 Eigenvalues --- 0.16019 0.16129 0.16150 0.16863 0.18536 Eigenvalues --- 0.19076 0.19241 0.20642 0.21963 0.22045 Eigenvalues --- 0.22260 0.22827 0.22970 0.23352 0.23741 Eigenvalues --- 0.23976 0.24572 0.24680 0.24797 0.24964 Eigenvalues --- 0.25061 0.25145 0.25820 0.26227 0.26607 Eigenvalues --- 0.27195 0.28240 0.29378 0.29551 0.30950 Eigenvalues --- 0.32106 0.33573 0.34450 0.34485 0.34529 Eigenvalues --- 0.34631 0.34685 0.34808 0.34900 0.35347 Eigenvalues --- 0.35415 0.35443 0.35462 0.35495 0.35548 Eigenvalues --- 0.35689 0.35964 0.35982 0.36402 0.36942 Eigenvalues --- 0.39440 0.40725 0.41062 0.41964 0.42318 Eigenvalues --- 0.42875 0.43944 0.45351 0.45606 0.46551 Eigenvalues --- 0.46750 0.46810 0.47029 0.47456 0.47534 Eigenvalues --- 0.47955 0.48477 0.49141 0.51164 0.51499 Eigenvalues --- 0.52293 0.53701 0.54094 0.56104 0.59203 Eigenvalues --- 0.63933 0.67609 1.26350 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 61 60 59 58 57 56 55 54 53 52 RFO step: Lambda=-1.74448294D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.13362770D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001963 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28399 0.00000 0.00000 0.00000 0.00000 3.28399 R2 3.24078 0.00000 0.00000 0.00000 0.00000 3.24078 R3 2.56039 -0.00000 0.00000 0.00000 0.00000 2.56040 R4 2.54003 0.00000 0.00000 0.00000 0.00000 2.54003 R5 2.65202 0.00000 0.00000 -0.00000 -0.00000 2.65202 R6 1.84701 0.00000 0.00000 0.00000 0.00000 1.84701 R7 2.55187 0.00000 0.00000 0.00000 0.00000 2.55187 R8 2.54375 -0.00000 0.00000 -0.00000 -0.00000 2.54375 R9 2.73198 -0.00000 0.00000 -0.00000 -0.00000 2.73198 R10 2.49770 -0.00000 0.00000 -0.00000 -0.00000 2.49770 R11 2.56659 0.00000 0.00000 0.00000 0.00000 2.56659 R12 2.49785 -0.00000 0.00000 -0.00000 -0.00000 2.49785 R13 2.46561 -0.00000 0.00000 -0.00000 -0.00000 2.46561 R14 2.60519 -0.00000 0.00000 -0.00000 -0.00000 2.60519 R15 2.19787 -0.00000 0.00000 -0.00000 -0.00000 2.19787 R16 2.04441 0.00000 0.00000 0.00000 0.00000 2.04441 R17 2.04293 -0.00000 0.00000 -0.00000 -0.00000 2.04293 R18 2.93706 -0.00000 0.00000 -0.00000 -0.00000 2.93706 R19 2.06209 0.00000 0.00000 0.00000 0.00000 2.06209 R20 2.06233 0.00000 0.00000 0.00000 0.00000 2.06233 R21 2.95973 0.00000 0.00000 0.00000 0.00000 2.95973 R22 2.88182 0.00000 0.00000 -0.00000 -0.00000 2.88182 R23 2.89967 -0.00000 0.00000 -0.00000 -0.00000 2.89967 R24 2.84265 0.00000 0.00000 -0.00000 -0.00000 2.84265 R25 2.06638 0.00000 0.00000 0.00000 0.00000 2.06638 R26 2.06435 -0.00000 0.00000 -0.00000 -0.00000 2.06435 R27 2.06555 0.00000 0.00000 0.00000 0.00000 2.06555 R28 2.06492 0.00000 0.00000 0.00000 0.00000 2.06492 R29 2.59246 -0.00000 0.00000 -0.00000 -0.00000 2.59246 R30 2.04197 0.00000 0.00000 0.00000 0.00000 2.04197 R31 2.77702 -0.00000 0.00000 -0.00000 -0.00000 2.77702 R32 2.70086 -0.00000 0.00000 0.00000 0.00000 2.70086 R33 2.65142 -0.00000 0.00000 -0.00000 -0.00000 2.65142 R34 2.65026 -0.00000 0.00000 -0.00000 -0.00000 2.65026 R35 2.61765 -0.00000 0.00000 0.00000 0.00000 2.61765 R36 2.05050 0.00000 0.00000 0.00000 0.00000 2.05050 R37 2.65080 -0.00000 0.00000 -0.00000 -0.00000 2.65080 R38 2.04971 0.00000 0.00000 0.00000 0.00000 2.04971 R39 2.64891 -0.00000 0.00000 0.00000 0.00000 2.64891 R40 2.61958 -0.00000 0.00000 -0.00000 -0.00000 2.61958 R41 2.04993 -0.00000 0.00000 -0.00000 -0.00000 2.04993 R42 2.04882 0.00000 0.00000 0.00000 0.00000 2.04882 R43 2.63789 0.00000 0.00000 0.00000 0.00000 2.63789 R44 2.63943 0.00000 0.00000 0.00000 0.00000 2.63943 R45 2.62049 -0.00000 0.00000 -0.00000 -0.00000 2.62049 R46 2.04610 -0.00000 0.00000 -0.00000 -0.00000 2.04610 R47 2.61997 0.00000 0.00000 0.00000 0.00000 2.61997 R48 2.62934 0.00000 0.00000 -0.00000 -0.00000 2.62934 R49 2.04877 -0.00000 0.00000 -0.00000 -0.00000 2.04877 R50 2.61846 0.00000 0.00000 0.00000 0.00000 2.61846 R51 2.04931 0.00000 0.00000 0.00000 0.00000 2.04931 A1 1.56409 -0.00000 0.00000 -0.00000 -0.00000 1.56409 A2 1.85758 -0.00000 0.00000 0.00000 0.00000 1.85758 A3 1.91338 0.00000 0.00000 0.00000 0.00000 1.91338 A4 2.11061 0.00000 0.00000 0.00000 0.00000 2.11061 A5 2.25878 -0.00000 0.00000 -0.00000 -0.00000 2.25878 A6 1.78734 -0.00000 0.00000 -0.00000 -0.00000 1.78733 A7 1.78476 0.00000 0.00000 -0.00000 -0.00000 1.78476 A8 1.96107 0.00000 0.00000 -0.00000 -0.00000 1.96107 A9 2.01072 -0.00000 0.00000 0.00000 0.00000 2.01072 A10 2.12132 0.00000 0.00000 0.00000 0.00000 2.12132 A11 2.15113 -0.00000 0.00000 -0.00000 -0.00000 2.15113 A12 1.92858 0.00000 0.00000 0.00000 0.00000 1.92858 A13 2.14607 0.00000 0.00000 0.00000 0.00000 2.14607 A14 2.20848 -0.00000 0.00000 -0.00000 -0.00000 2.20848 A15 1.96939 0.00000 0.00000 0.00000 0.00000 1.96939 A16 1.89858 -0.00000 0.00000 -0.00000 -0.00000 1.89858 A17 1.85784 -0.00000 0.00000 0.00000 0.00000 1.85784 A18 1.92835 -0.00000 0.00000 -0.00000 -0.00000 1.92835 A19 1.91199 -0.00000 0.00000 0.00000 0.00000 1.91199 A20 1.89515 0.00000 0.00000 -0.00000 -0.00000 1.89515 A21 1.91794 0.00000 0.00000 0.00000 0.00000 1.91794 A22 1.92584 0.00000 0.00000 -0.00000 -0.00000 1.92584 A23 1.87165 0.00000 0.00000 0.00000 0.00000 1.87165 A24 1.90699 -0.00000 0.00000 -0.00000 -0.00000 1.90699 A25 1.91502 0.00000 0.00000 -0.00000 -0.00000 1.91502 A26 1.92623 0.00000 0.00000 0.00000 0.00000 1.92623 A27 1.94689 0.00000 0.00000 -0.00000 -0.00000 1.94689 A28 1.92833 -0.00000 0.00000 -0.00000 -0.00000 1.92833 A29 1.88421 -0.00000 0.00000 0.00000 0.00000 1.88421 A30 1.91082 0.00000 0.00000 0.00000 0.00000 1.91082 A31 1.90224 0.00000 0.00000 0.00000 0.00000 1.90224 A32 1.89015 -0.00000 0.00000 0.00000 0.00000 1.89015 A33 1.92431 -0.00000 0.00000 0.00000 0.00000 1.92431 A34 1.92629 0.00000 0.00000 0.00000 0.00000 1.92629 A35 1.93096 -0.00000 0.00000 -0.00000 -0.00000 1.93095 A36 1.89643 0.00000 0.00000 0.00000 0.00000 1.89643 A37 1.89567 0.00000 0.00000 -0.00000 -0.00000 1.89567 A38 1.88930 -0.00000 0.00000 0.00000 0.00000 1.88930 A39 1.98177 -0.00000 0.00000 0.00000 0.00000 1.98177 A40 2.14274 -0.00000 0.00000 0.00000 0.00000 2.14274 A41 2.15838 0.00000 0.00000 -0.00000 -0.00000 2.15838 A42 1.92822 0.00000 0.00000 -0.00000 -0.00000 1.92822 A43 2.10590 0.00000 0.00000 0.00000 0.00000 2.10590 A44 2.24879 -0.00000 0.00000 -0.00000 -0.00000 2.24879 A45 1.98955 -0.00000 0.00000 0.00000 0.00000 1.98955 A46 2.08860 0.00000 0.00000 0.00000 0.00000 2.08860 A47 2.20493 0.00000 0.00000 -0.00000 -0.00000 2.20493 A48 2.11548 -0.00000 0.00000 -0.00000 -0.00000 2.11548 A49 2.09345 0.00000 0.00000 -0.00000 -0.00000 2.09345 A50 2.07426 0.00000 0.00000 0.00000 0.00000 2.07426 A51 2.10897 -0.00000 0.00000 -0.00000 -0.00000 2.10897 A52 2.09847 0.00000 0.00000 -0.00000 -0.00000 2.09847 A53 2.07560 0.00000 0.00000 0.00000 0.00000 2.07560 A54 2.09063 0.00000 0.00000 -0.00000 -0.00000 2.09063 A55 2.09951 0.00000 0.00000 0.00000 0.00000 2.09951 A56 2.09301 -0.00000 0.00000 -0.00000 -0.00000 2.09301 A57 2.09417 0.00000 0.00000 0.00000 0.00000 2.09417 A58 2.09597 -0.00000 0.00000 -0.00000 -0.00000 2.09597 A59 2.09304 0.00000 0.00000 0.00000 0.00000 2.09304 A60 2.09057 0.00000 0.00000 -0.00000 -0.00000 2.09057 A61 2.09303 -0.00000 0.00000 -0.00000 -0.00000 2.09303 A62 2.09958 0.00000 0.00000 0.00000 0.00000 2.09958 A63 2.10886 -0.00000 0.00000 -0.00000 -0.00000 2.10886 A64 2.08274 0.00000 0.00000 -0.00000 -0.00000 2.08274 A65 2.09156 0.00000 0.00000 0.00000 0.00000 2.09156 A66 2.09976 0.00000 0.00000 0.00000 0.00000 2.09976 A67 2.14152 -0.00000 0.00000 -0.00000 -0.00000 2.14152 A68 2.04182 0.00000 0.00000 -0.00000 -0.00000 2.04182 A69 2.09510 -0.00000 0.00000 -0.00000 -0.00000 2.09510 A70 2.08655 -0.00000 0.00000 0.00000 0.00000 2.08655 A71 2.10154 0.00000 0.00000 -0.00000 -0.00000 2.10154 A72 2.07013 0.00000 0.00000 0.00000 0.00000 2.07013 A73 2.07623 -0.00000 0.00000 -0.00000 -0.00000 2.07623 A74 2.13682 0.00000 0.00000 0.00000 0.00000 2.13682 A75 2.06226 -0.00000 0.00000 -0.00000 -0.00000 2.06226 A76 2.10090 0.00000 0.00000 -0.00000 -0.00000 2.10090 A77 2.12003 0.00000 0.00000 0.00000 0.00000 2.12003 A78 2.08259 -0.00000 0.00000 -0.00000 -0.00000 2.08259 A79 2.11945 0.00000 0.00000 0.00000 0.00000 2.11945 A80 2.08114 -0.00000 0.00000 -0.00000 -0.00000 2.08114 A81 2.08334 -0.00000 0.00000 -0.00000 -0.00000 2.08334 A82 2.05206 0.00000 0.00000 -0.00000 -0.00000 2.05206 A83 2.14778 -0.00000 0.00000 0.00000 0.00000 2.14778 A84 3.14103 0.00000 0.00000 0.00000 0.00000 3.14103 A85 3.14245 0.00000 0.00000 0.00000 0.00000 3.14245 D1 0.00082 0.00000 0.00000 0.00000 0.00000 0.00082 D2 3.11686 0.00000 0.00000 0.00000 0.00000 3.11687 D3 0.00676 -0.00000 0.00000 -0.00000 -0.00000 0.00676 D4 -3.11186 -0.00000 0.00000 0.00000 0.00000 -3.11186 D5 1.27053 -0.00000 0.00000 -0.00000 -0.00000 1.27052 D6 -0.83348 0.00000 0.00000 -0.00000 -0.00000 -0.83348 D7 -2.93207 -0.00000 0.00000 -0.00000 -0.00000 -2.93207 D8 0.00187 -0.00000 0.00000 -0.00000 -0.00000 0.00187 D9 3.11518 -0.00000 0.00000 0.00000 0.00000 3.11518 D10 -0.00285 -0.00000 0.00000 0.00000 0.00000 -0.00285 D11 -3.13384 0.00000 0.00000 0.00000 0.00000 -3.13384 D12 -3.11304 -0.00000 0.00000 -0.00000 -0.00000 -3.11304 D13 0.03915 0.00000 0.00000 -0.00000 -0.00000 0.03915 D14 -1.56342 0.00000 0.00000 0.00001 0.00001 -1.56341 D15 2.57339 0.00000 0.00000 0.00001 0.00001 2.57341 D16 0.53430 0.00000 0.00000 0.00002 0.00002 0.53432 D17 1.54369 0.00000 0.00000 0.00002 0.00002 1.54370 D18 -0.60268 0.00000 0.00000 0.00002 0.00002 -0.60266 D19 -2.64177 0.00000 0.00000 0.00002 0.00002 -2.64175 D20 -0.00034 0.00000 0.00000 0.00000 0.00000 -0.00034 D21 3.13367 -0.00000 0.00000 -0.00000 -0.00000 3.13367 D22 -0.00129 -0.00000 0.00000 -0.00000 -0.00000 -0.00129 D23 -3.13516 0.00000 0.00000 0.00000 0.00000 -3.13516 D24 0.00243 0.00000 0.00000 -0.00000 -0.00000 0.00243 D25 3.13295 -0.00000 0.00000 -0.00000 -0.00000 3.13295 D26 -0.00822 -0.00000 0.00000 -0.00000 -0.00000 -0.00822 D27 -3.12400 -0.00000 0.00000 -0.00000 -0.00000 -3.12400 D28 0.01375 -0.00000 0.00000 0.00000 0.00000 0.01375 D29 3.14111 0.00000 0.00000 -0.00000 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0.00000 0.00000 -0.00000 -0.00000 0.00008 D104 3.14111 -0.00000 0.00000 -0.00000 -0.00000 3.14111 D105 -0.01083 -0.00000 0.00000 0.00000 0.00000 -0.01083 D106 3.12856 -0.00000 0.00000 0.00000 0.00000 3.12856 D107 -3.13886 -0.00000 0.00000 0.00000 0.00000 -3.13885 D108 0.00054 -0.00000 0.00000 0.00000 0.00000 0.00054 D109 3.14109 -0.00000 0.00000 -0.00000 -0.00000 3.14109 D110 -0.00063 -0.00000 0.00000 0.00000 0.00000 -0.00063 D111 0.00006 0.00000 0.00000 -0.00000 -0.00000 0.00006 D112 3.14153 0.00000 0.00000 0.00000 0.00000 3.14153 D113 -3.14116 0.00000 0.00000 0.00000 0.00000 -3.14116 D114 0.00016 0.00000 0.00000 0.00000 0.00000 0.00016 D115 0.00055 -0.00000 0.00000 0.00000 0.00000 0.00055 D116 -3.14131 -0.00000 0.00000 0.00000 0.00000 -3.14131 D117 0.00006 0.00000 0.00000 0.00000 0.00000 0.00006 D118 -3.14080 0.00000 0.00000 -0.00000 -0.00000 -3.14080 D119 -3.14126 0.00000 0.00000 -0.00000 -0.00000 -3.14126 D120 0.00106 0.00000 0.00000 -0.00000 -0.00000 0.00106 D121 3.13882 -0.00000 0.00000 -0.00000 -0.00000 3.13882 D122 -0.00061 -0.00000 0.00000 -0.00000 -0.00000 -0.00061 D123 -0.00349 -0.00000 0.00000 -0.00000 -0.00000 -0.00349 D124 3.14026 0.00000 0.00000 -0.00000 -0.00000 3.14026 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000118 0.000006 NO RMS Displacement 0.000020 0.000004 NO Predicted change in Energy=-7.366243D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965002 7.977808 6.696178 2 9 0 -2.000555 10.814031 2.790447 3 9 0 2.384595 9.355881 -0.047431 4 8 0 1.084289 8.430108 4.473324 5 7 0 1.112230 11.209734 5.093614 6 7 0 2.117111 10.937279 5.953581 7 7 0 2.694586 12.634686 4.573023 8 7 0 -0.488042 7.380426 6.491698 9 7 0 3.764718 4.202456 11.976113 10 6 0 3.038849 11.816508 5.600996 11 6 0 1.474406 12.219256 4.280182 12 6 0 -0.110569 10.438698 5.111384 13 6 0 -0.053996 9.196425 4.179093 14 6 0 -1.351649 8.342113 4.377330 15 6 0 -1.365899 7.116374 3.454368 16 6 0 -1.473549 7.894169 5.808170 17 6 0 -2.183208 7.277924 8.052647 18 6 0 -0.863213 7.031636 7.771602 19 6 0 2.980863 4.684896 11.265098 20 6 0 0.124511 6.436283 8.682369 21 6 0 -0.109833 6.366583 10.063976 22 6 0 0.820468 5.791120 10.913782 23 6 0 2.016709 5.277015 10.391876 24 6 0 2.266416 5.348565 9.014408 25 6 0 1.326435 5.923413 8.173219 26 6 0 0.067776 9.647529 2.727445 27 6 0 1.184459 9.289985 1.969985 28 6 0 1.297015 9.716451 0.655299 29 6 0 0.330567 10.498861 0.042114 30 6 0 -0.788110 10.862854 0.785098 31 6 0 -0.898398 10.436318 2.098822 32 1 0 3.991812 11.872401 6.110064 33 1 0 0.826361 12.616685 3.511547 34 1 0 0.907649 7.989445 5.327673 35 1 0 -2.211409 8.975224 4.141364 36 1 0 -2.733400 7.070028 8.959114 37 1 0 -1.019816 6.780994 10.485381 38 1 0 0.631583 5.744549 11.980856 39 1 0 3.191746 4.951480 8.610883 40 1 0 1.515245 5.972319 7.106716 41 1 0 1.959311 8.679505 2.416377 42 1 0 0.452554 10.813421 -0.988215 43 1 0 -1.576569 11.472908 0.358253 44 1 0 -0.940314 11.089420 4.830620 45 1 0 -0.256496 10.114572 6.143208 46 1 0 -0.483917 6.497373 3.634079 47 1 0 -2.259244 6.513437 3.636407 48 1 0 -1.368436 7.423864 2.405819 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.922301 0.000000 3 F 8.717427 5.423033 0.000000 4 O 4.641381 4.246342 4.794276 0.000000 5 N 5.444022 3.892376 5.611241 2.848133 0.000000 6 N 5.927714 5.193821 6.211643 3.089302 1.350393 7 N 7.630546 5.341976 5.674086 4.503495 2.192111 8 N 2.556170 5.270350 7.410444 2.765482 4.379396 9 N 9.349873 12.701485 13.154016 9.019400 10.173811 10 C 7.209804 5.856598 6.195762 4.069356 2.082660 11 C 6.598125 4.033525 5.268359 3.814071 1.346097 12 C 4.088440 3.016565 5.831956 2.422651 1.445700 13 C 4.036669 2.886880 4.882178 1.403391 2.499969 14 C 2.848277 3.008264 5.879265 2.439416 3.847988 15 C 3.715983 3.810018 5.598589 2.961012 5.058048 16 C 1.737811 4.232019 7.163096 2.934549 4.264952 17 C 1.714949 6.342568 9.528589 4.981528 5.922408 18 C 2.543481 6.357041 8.779958 4.077638 5.341395 19 C 8.189726 11.584495 12.253447 7.984473 9.173469 20 C 3.983259 7.641684 9.478473 4.755268 6.053147 21 C 4.700011 8.732631 10.835065 6.077784 7.046563 22 C 6.074502 9.958734 11.631948 6.965154 7.957441 23 C 6.765346 10.226371 11.213903 6.770573 8.005424 24 C 6.297210 9.317513 9.909061 5.613803 7.145494 25 C 4.981830 7.997578 8.971100 4.475643 6.121687 26 C 5.266550 2.375434 3.626658 2.358708 3.021609 27 C 6.424698 3.624940 2.348326 2.648798 3.667112 28 C 7.594727 4.078909 1.344125 4.034506 4.686435 29 C 7.841750 3.617567 2.352329 4.948076 5.160813 30 C 6.928435 2.343892 3.609727 4.798661 4.721751 31 C 5.608101 1.354903 4.068389 3.687030 3.689117 32 H 7.994288 6.931700 6.843301 4.793953 3.124786 33 H 6.784945 3.429432 5.072205 4.303367 2.136391 34 H 4.107355 4.782619 5.739361 0.977393 3.235259 35 H 2.844260 2.291429 6.230101 3.356930 4.116599 36 H 2.449200 7.253073 10.608339 6.045402 6.846030 37 H 4.424271 8.742954 11.364867 6.579641 7.295925 38 H 6.771314 10.820878 12.680475 7.986251 8.805303 39 H 7.122520 9.757405 9.747648 5.801864 7.474042 40 H 4.925763 7.377886 7.961538 3.627838 5.625435 41 H 6.561855 4.514052 2.590116 2.249199 3.779842 42 H 8.875263 4.505112 2.596590 5.992302 6.130325 43 H 7.369719 2.555279 4.509679 5.768241 5.451839 44 H 4.154732 2.315655 6.152687 3.361341 2.072818 45 H 3.493929 3.843434 6.773107 2.724635 2.043144 46 H 4.209979 4.652466 5.472929 2.626608 5.185005 47 H 3.464776 4.390635 6.573842 3.943764 5.962005 48 H 4.611188 3.469977 4.882251 3.361988 5.264101 6 7 8 9 10 6 N 0.000000 7 N 2.262876 0.000000 8 N 4.441576 6.435657 0.000000 9 N 9.183863 11.271797 7.633103 0.000000 10 C 1.321727 1.358182 5.736823 9.957047 0.000000 11 C 2.203814 1.321808 5.670651 11.346451 2.086681 12 C 2.433195 3.602927 3.376504 10.051521 3.472307 13 C 3.300468 4.419448 2.972270 10.015778 4.295619 14 C 4.609962 5.902244 2.478146 10.052634 5.731078 15 C 5.742538 6.941952 3.172653 10.365051 6.789778 16 C 4.708981 6.432063 1.304747 8.894475 5.982425 17 C 6.024094 8.037136 2.306655 7.760792 7.340247 18 C 5.238471 7.367700 1.378609 6.862937 6.544664 19 C 8.249278 10.395431 6.487260 1.163064 9.107432 20 C 5.628118 7.868431 2.462858 5.393499 6.850916 21 C 6.538034 8.792295 3.732572 4.832375 7.715833 22 C 7.264147 9.515878 4.877799 3.510128 8.333800 23 C 7.193548 9.404992 5.090138 2.592299 8.170819 24 C 6.373750 8.543816 4.252008 3.511433 7.354069 25 C 5.539930 7.737858 2.871016 4.834140 6.654117 26 C 4.033755 4.385133 4.429254 11.351390 4.667873 27 C 4.410494 4.499257 5.185515 11.517954 4.796491 28 C 5.498615 5.081127 6.535058 12.831777 5.648375 29 C 6.191073 5.538905 7.210540 13.923305 6.322353 30 C 5.929509 5.442145 6.691982 13.795940 6.224785 31 C 4.919698 4.885082 5.366957 12.576428 5.447208 32 H 2.100819 2.150900 6.355515 9.658682 1.081856 33 H 3.232641 2.148794 6.166633 12.291544 3.146614 34 H 3.247197 5.033975 1.916719 8.167367 4.388979 35 H 5.086244 6.135697 3.322264 10.948821 6.145619 36 H 6.893208 8.925595 3.350540 7.716916 8.192979 37 H 6.903060 9.111447 4.073280 5.635858 8.104715 38 H 8.093163 10.325016 5.836138 3.492077 9.130511 39 H 6.636707 8.693856 4.891990 3.494868 7.497427 40 H 5.132523 7.224789 2.524713 5.648324 6.224397 41 H 4.199317 4.564561 4.928021 10.709435 4.598695 42 H 7.139652 6.266665 8.283675 14.924781 7.149322 43 H 6.725910 6.112019 7.453351 14.709299 6.993318 44 H 3.260680 3.958118 4.089054 10.982971 4.117751 45 H 2.519289 4.186327 2.765974 9.227462 3.748317 46 H 5.644308 6.975035 2.990951 9.638831 6.676215 47 H 6.640193 7.930156 3.470088 10.544166 7.749321 48 H 6.089314 6.953962 4.179879 11.327721 6.994901 11 12 13 14 15 11 C 0.000000 12 C 2.524565 0.000000 13 C 3.388767 1.554223 0.000000 14 C 4.798777 2.544559 1.566221 0.000000 15 C 5.898195 3.919106 2.563772 1.534438 0.000000 16 C 5.452666 2.969488 2.522874 1.504266 2.481318 17 C 7.212933 4.789297 4.818569 3.915603 4.673143 18 C 6.675768 4.387632 4.271682 3.671104 4.347228 19 C 10.383884 8.973929 8.931726 8.921169 9.263581 20 C 7.392175 5.369034 5.284860 4.934025 5.478672 21 C 8.379491 6.411731 6.530159 6.146769 6.769550 22 C 9.260303 7.492306 7.597159 7.345125 7.885389 23 C 9.265074 7.684522 7.632055 7.544231 7.934375 24 C 8.381323 6.840550 6.600804 6.599562 6.872621 25 C 7.403734 5.641598 5.345208 5.237463 5.562318 26 C 3.317134 2.518118 1.524993 2.537912 2.998431 27 C 3.741886 3.586785 2.534302 3.622929 3.665011 28 C 4.408546 4.728596 3.809564 4.770507 4.656855 29 C 4.714801 5.088783 4.354173 5.125964 5.095359 30 C 4.378861 4.399514 3.851638 4.424460 4.636265 31 C 3.683396 3.113874 2.564737 3.127735 3.616364 32 H 3.131471 4.458968 5.220925 6.634596 7.640522 33 H 1.081069 2.860234 3.594277 4.874964 5.921376 34 H 4.394287 2.661276 1.923746 2.476278 3.072547 35 H 4.912051 2.737923 2.169051 1.093480 2.154570 36 H 8.130964 5.747366 5.877871 4.951786 5.672251 37 H 8.619764 6.563946 6.821759 6.313121 7.047511 38 H 10.096165 8.353172 8.558795 8.276119 8.864132 39 H 8.632774 7.298037 6.942273 7.075436 7.214468 40 H 6.856762 5.154917 4.629077 4.613518 4.790564 41 H 4.029733 3.826516 2.725396 3.862852 3.818092 42 H 5.547664 6.136989 5.438046 6.176697 6.058999 43 H 5.024641 5.080453 4.701002 5.099554 5.348803 44 H 2.722202 1.091211 2.189401 2.814669 4.226143 45 H 3.300997 1.091336 2.177555 2.731171 4.177299 46 H 6.082140 4.225620 2.786890 2.169896 1.092406 47 H 6.849158 4.711692 3.515118 2.171809 1.093040 48 H 5.881392 4.241643 2.830940 2.174930 1.092708 16 17 18 19 20 16 C 0.000000 17 C 2.433321 0.000000 18 C 2.229695 1.371871 0.000000 19 C 7.740755 6.611449 5.699879 0.000000 20 C 3.597256 2.535838 1.469538 4.230436 0.000000 21 C 4.722830 3.029005 2.502969 3.717952 1.403073 22 C 5.979348 4.406671 3.774514 2.452439 2.424829 23 C 6.327855 5.207199 4.270653 1.429236 2.801201 24 C 5.545034 4.944347 3.764555 2.452855 2.425106 25 C 4.161400 3.763885 2.486768 3.718974 1.402459 26 C 3.865336 6.248178 5.757878 10.295889 6.765829 27 C 4.872882 7.237980 6.553768 10.527728 7.370428 28 C 6.127709 8.531068 7.906743 11.862535 8.750321 29 C 6.579259 8.992338 8.555217 12.914396 9.549922 30 C 5.874877 8.222852 7.968383 12.735884 9.099138 31 C 4.533496 6.861066 6.616157 11.495571 7.771082 32 H 6.766656 7.938118 7.054430 8.902619 7.150115 33 H 5.732907 7.627678 7.224646 11.299235 8.088718 34 H 2.431061 4.181524 3.166408 7.104314 3.778836 35 H 2.119283 4.263773 4.332874 9.803785 5.702936 36 H 3.492117 1.080562 2.215685 6.607513 2.940388 37 H 4.829217 2.742009 2.729825 4.583342 2.163138 38 H 6.866913 5.070020 4.648529 2.674750 3.408171 39 H 6.187050 5.883374 4.634019 2.675892 3.408471 40 H 3.783202 4.034593 2.687245 4.593216 2.152228 41 H 4.889329 7.133894 6.273799 9.762189 6.903709 42 H 7.643479 10.059035 9.631591 13.931793 10.620130 43 H 6.520705 8.784624 8.671305 13.631089 9.876851 44 H 3.383722 5.143321 5.012078 9.889189 6.133637 45 H 2.554146 3.924889 3.538965 8.136070 4.485791 46 H 2.767143 4.797978 4.189082 8.574511 5.085190 47 H 2.690779 4.482566 4.395142 9.433940 5.581217 48 H 3.436310 5.707173 5.403769 10.242323 6.526813 21 22 23 24 25 21 C 0.000000 22 C 1.385203 0.000000 23 C 2.411816 1.402741 0.000000 24 C 2.790074 2.427806 1.401745 0.000000 25 C 2.415414 2.790016 2.411793 1.386223 0.000000 26 C 8.038709 9.080449 9.035664 7.927233 6.716377 27 C 8.702538 9.610726 9.366153 8.144282 7.059326 28 C 10.085833 10.994171 10.725086 9.481185 8.420637 29 C 10.849304 11.857318 11.714449 10.524976 9.383035 30 C 10.333155 11.441165 11.461187 10.366247 9.135301 31 C 8.979324 10.111177 10.192694 9.150225 7.887617 32 H 7.922811 8.373476 8.107654 7.346608 6.837492 33 H 9.103547 10.068836 10.130479 9.229345 8.171974 34 H 5.108965 6.003737 5.850935 4.734186 3.541329 35 H 6.804334 8.074432 8.403727 7.546532 6.171366 36 H 2.932348 4.252801 5.275532 5.288162 4.291226 37 H 1.085076 2.133079 3.389864 3.874911 3.403885 38 H 2.147336 1.084662 2.159171 3.410175 3.874649 39 H 3.874844 3.410468 2.158383 1.084778 2.148391 40 H 3.397309 3.874184 3.395171 2.143039 1.084191 41 H 8.253287 9.046858 8.671149 7.397533 6.413877 42 H 11.926508 12.923483 12.751661 11.541544 10.421504 43 H 11.064671 12.224881 12.327787 11.278526 10.014891 44 H 7.098091 8.256948 8.570624 7.793883 6.557343 45 H 5.425989 6.527670 6.827928 6.109313 4.918581 46 H 6.442098 7.429287 7.308230 6.150776 4.920427 47 H 6.779025 7.935147 8.090048 7.124705 5.812736 48 H 7.832579 8.935468 8.935618 7.822562 6.540382 26 27 28 29 30 26 C 0.000000 27 C 1.395911 0.000000 28 C 2.410304 1.386701 0.000000 29 C 2.829280 2.430473 1.386428 0.000000 30 C 2.445868 2.787276 2.383030 1.391386 0.000000 31 C 1.396727 2.380961 2.724299 2.396730 1.385629 32 H 5.638282 5.629419 6.454805 7.218819 7.226487 33 H 3.163250 3.683963 4.097685 4.094870 3.621598 34 H 3.196219 3.611384 4.996522 5.879398 5.636228 35 H 2.765112 4.043005 5.001110 5.058355 4.105295 36 H 7.302314 8.314190 9.602142 10.032830 9.218689 37 H 8.341790 9.146904 10.517373 11.167269 10.526670 38 H 10.058665 10.634535 12.020276 12.854090 12.391835 39 H 8.150270 8.182503 9.465002 10.601112 10.584258 40 H 5.897487 6.123915 7.462368 8.473585 8.317791 41 H 2.147496 1.082750 2.148322 3.405875 3.869937 42 H 3.913246 3.406977 2.148860 1.084163 2.164793 43 H 3.413056 3.871190 3.380956 2.164689 1.084449 44 H 2.742013 3.991974 4.931935 4.989357 4.054720 45 H 3.462761 4.491334 5.717432 6.141308 5.436164 46 H 3.324129 3.653953 4.733636 5.438520 5.221748 47 H 4.007964 4.727080 5.638554 5.958999 5.404779 48 H 2.666615 3.192121 3.927455 4.234302 3.845799 31 32 33 34 35 31 C 0.000000 32 H 6.485874 0.000000 33 H 3.118428 4.162490 0.000000 34 H 4.435591 5.020114 4.971546 0.000000 35 H 2.833861 7.123859 4.783822 3.479599 0.000000 36 H 7.858928 8.741187 8.550631 5.223976 5.207011 37 H 9.149345 8.377484 9.278902 5.637148 6.817705 38 H 11.045729 9.127316 10.908408 7.027134 8.943014 39 H 9.445616 7.402252 9.505453 5.022529 8.084627 40 H 7.129654 6.475930 7.586000 2.757348 5.630160 41 H 3.369531 5.288570 4.240798 3.171407 4.523045 42 H 3.390734 8.002085 4.862032 6.933426 6.065332 43 H 2.136356 8.015597 4.126205 6.557514 4.577486 44 H 2.809097 5.155181 2.682095 3.643058 2.561363 45 H 4.107629 4.597736 3.789299 2.556657 3.021122 46 H 4.247834 7.419810 6.259219 2.651603 3.062893 47 H 4.427761 8.597277 6.840043 3.881777 2.513497 48 H 3.064320 7.889434 5.745012 3.746688 2.475770 36 37 38 39 40 36 H 0.000000 37 H 2.312878 0.000000 38 H 4.712848 2.457190 0.000000 39 H 6.302132 4.959649 4.305822 0.000000 40 H 4.763122 4.300682 4.958828 2.472910 0.000000 41 H 8.210930 8.808427 10.092378 7.334097 5.433722 42 H 11.095614 12.250378 13.925600 11.576192 9.491760 43 H 9.731311 11.175096 13.144388 11.548669 9.238915 44 H 6.034495 7.109513 9.064456 8.308947 6.115153 45 H 4.830490 5.527194 7.346014 6.681116 4.607133 46 H 5.808968 6.878080 8.454571 6.377215 4.041230 47 H 5.372693 6.965359 8.864417 7.543104 5.155834 48 H 6.703283 8.112592 9.924792 8.087692 5.702722 41 42 43 44 45 41 H 0.000000 42 H 4.291289 0.000000 43 H 4.953930 2.522943 0.000000 44 H 4.477062 5.989583 4.533647 0.000000 45 H 4.567109 7.200579 6.087148 1.772236 0.000000 46 H 3.494834 6.393032 6.056474 4.767274 4.408127 47 H 4.896584 6.872471 5.984037 4.909720 4.823197 48 H 3.556775 5.130748 4.542092 4.415795 4.737552 46 47 48 46 H 0.000000 47 H 1.775401 0.000000 48 H 1.774650 1.771091 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2295883 0.0722156 0.0655257 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2349148678 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-53453.chk" B after Tr= 0.000016 0.000005 -0.000008 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40649283. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 2959. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 2251 835. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1498. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 3136 1504. Error on total polarization charges = 0.00935 SCF Done: E(RAPF) = -1794.20712089 A.U. after 3 cycles NFock= 3 Conv=0.75D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000022 0.000000213 0.000000037 2 9 0.000000252 0.000000820 0.000000456 3 9 -0.000000018 0.000000687 0.000000096 4 8 -0.000000034 0.000000072 -0.000000035 5 7 0.000000359 -0.000000161 0.000000597 6 7 0.000000269 -0.000000245 0.000000326 7 7 0.000000731 -0.000000158 0.000000699 8 7 -0.000000080 -0.000000068 -0.000000257 9 7 -0.000000409 -0.000001677 -0.000000832 10 6 0.000000433 -0.000000404 0.000000497 11 6 0.000000454 -0.000000011 0.000000622 12 6 0.000000321 0.000000200 0.000000344 13 6 0.000000039 0.000000252 0.000000143 14 6 -0.000000063 0.000000399 0.000000004 15 6 -0.000000275 0.000000632 -0.000000203 16 6 -0.000000148 0.000000208 -0.000000033 17 6 -0.000000168 -0.000000094 -0.000000151 18 6 -0.000000181 -0.000000209 -0.000000257 19 6 -0.000000614 -0.000001265 -0.000000962 20 6 -0.000000207 -0.000000547 -0.000000415 21 6 -0.000000181 -0.000000796 -0.000000257 22 6 -0.000000155 -0.000001101 -0.000000535 23 6 -0.000000213 -0.000001194 -0.000000545 24 6 -0.000000344 -0.000000923 -0.000000447 25 6 -0.000000247 -0.000000620 -0.000000521 26 6 0.000000092 0.000000526 0.000000195 27 6 -0.000000002 0.000000495 0.000000147 28 6 0.000000032 0.000000751 0.000000137 29 6 0.000000141 0.000000958 0.000000372 30 6 0.000000193 0.000000991 0.000000499 31 6 0.000000199 0.000000776 0.000000319 32 1 0.000000475 -0.000000633 0.000000495 33 1 0.000000509 0.000000307 0.000000680 34 1 -0.000000067 -0.000000055 -0.000000121 35 1 0.000000048 0.000000594 0.000000160 36 1 -0.000000140 -0.000000187 -0.000000194 37 1 -0.000000128 -0.000000732 -0.000000281 38 1 -0.000000252 -0.000001213 -0.000000542 39 1 -0.000000443 -0.000000933 -0.000000731 40 1 -0.000000306 -0.000000448 -0.000000492 41 1 -0.000000055 0.000000304 0.000000001 42 1 0.000000157 0.000001139 0.000000406 43 1 0.000000293 0.000001185 0.000000571 44 1 0.000000352 0.000000292 0.000000534 45 1 0.000000247 -0.000000040 0.000000271 46 1 -0.000000324 0.000000441 -0.000000337 47 1 -0.000000323 0.000000693 -0.000000299 48 1 -0.000000237 0.000000780 -0.000000160 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001677 RMS 0.000000498 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000285 RMS 0.000000042 Search for a local minimum. Step number 62 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 62 DE= 4.55D-12 DEPred=-7.37D-12 R=-6.17D-01 Trust test=-6.17D-01 RLast= 6.69D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 0 -1 -1 0 0 0 -1 -1 0 0 0 -1 0 -1 ITU= 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 0 0 -1 0 0 -1 ITU= 0 0 0 0 0 0 0 0 0 1 0 0 1 1 -1 1 -1 1 -1 -1 ITU= 1 0 Eigenvalues --- 0.00211 0.00249 0.00310 0.00388 0.00538 Eigenvalues --- 0.00799 0.00938 0.01259 0.01440 0.01634 Eigenvalues --- 0.01794 0.01920 0.02047 0.02067 0.02078 Eigenvalues --- 0.02129 0.02140 0.02155 0.02175 0.02185 Eigenvalues --- 0.02194 0.02202 0.02212 0.02229 0.02233 Eigenvalues --- 0.02250 0.02255 0.02276 0.02300 0.02411 Eigenvalues --- 0.02458 0.02491 0.03113 0.04562 0.04691 Eigenvalues --- 0.04887 0.05092 0.05481 0.05552 0.05581 Eigenvalues --- 0.05854 0.06012 0.06120 0.06670 0.07224 Eigenvalues --- 0.07379 0.08469 0.08579 0.09847 0.12569 Eigenvalues --- 0.15082 0.15500 0.15751 0.15916 0.15945 Eigenvalues --- 0.15995 0.16001 0.16002 0.16008 0.16019 Eigenvalues --- 0.16020 0.16128 0.16156 0.16876 0.18441 Eigenvalues --- 0.19021 0.19248 0.20678 0.21988 0.22020 Eigenvalues --- 0.22098 0.22783 0.22974 0.23364 0.23752 Eigenvalues --- 0.23976 0.24547 0.24677 0.24800 0.24966 Eigenvalues --- 0.25063 0.25143 0.25822 0.26195 0.26609 Eigenvalues --- 0.27210 0.28249 0.29379 0.29588 0.30962 Eigenvalues --- 0.32105 0.33571 0.34450 0.34485 0.34526 Eigenvalues --- 0.34611 0.34687 0.34813 0.34914 0.35348 Eigenvalues --- 0.35414 0.35438 0.35460 0.35496 0.35550 Eigenvalues --- 0.35690 0.35971 0.35992 0.36397 0.36881 Eigenvalues --- 0.39429 0.40700 0.40982 0.41898 0.42322 Eigenvalues --- 0.42864 0.43862 0.45335 0.45599 0.46571 Eigenvalues --- 0.46738 0.46804 0.46997 0.47460 0.47533 Eigenvalues --- 0.47951 0.48445 0.49210 0.51110 0.51388 Eigenvalues --- 0.52226 0.53677 0.54090 0.56122 0.59213 Eigenvalues --- 0.64043 0.67615 1.26301 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 62 61 60 59 58 57 56 55 54 53 RFO step: Lambda=-3.43581764D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.11052561D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002706 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28399 -0.00000 0.00000 -0.00000 -0.00000 3.28399 R2 3.24078 -0.00000 0.00000 -0.00000 -0.00000 3.24078 R3 2.56040 -0.00000 0.00000 -0.00000 -0.00000 2.56039 R4 2.54003 0.00000 0.00000 -0.00000 -0.00000 2.54003 R5 2.65202 0.00000 0.00000 -0.00000 -0.00000 2.65202 R6 1.84701 -0.00000 0.00000 -0.00000 -0.00000 1.84701 R7 2.55187 -0.00000 0.00000 -0.00000 -0.00000 2.55187 R8 2.54375 0.00000 0.00000 0.00000 0.00000 2.54375 R9 2.73198 -0.00000 0.00000 0.00000 0.00000 2.73198 R10 2.49770 -0.00000 0.00000 0.00000 0.00000 2.49770 R11 2.56659 -0.00000 0.00000 -0.00000 -0.00000 2.56659 R12 2.49785 0.00000 0.00000 0.00000 0.00000 2.49786 R13 2.46561 -0.00000 0.00000 0.00000 0.00000 2.46561 R14 2.60519 0.00000 0.00000 0.00000 0.00000 2.60519 R15 2.19787 0.00000 0.00000 0.00000 0.00000 2.19787 R16 2.04441 -0.00000 0.00000 -0.00000 -0.00000 2.04441 R17 2.04293 0.00000 0.00000 -0.00000 -0.00000 2.04293 R18 2.93706 0.00000 0.00000 0.00000 0.00000 2.93706 R19 2.06209 -0.00000 0.00000 -0.00000 -0.00000 2.06209 R20 2.06233 -0.00000 0.00000 -0.00000 -0.00000 2.06233 R21 2.95973 0.00000 0.00000 -0.00000 -0.00000 2.95973 R22 2.88182 0.00000 0.00000 0.00000 0.00000 2.88182 R23 2.89967 -0.00000 0.00000 0.00000 0.00000 2.89967 R24 2.84265 0.00000 0.00000 0.00000 0.00000 2.84265 R25 2.06638 -0.00000 0.00000 -0.00000 -0.00000 2.06638 R26 2.06435 0.00000 0.00000 0.00000 0.00000 2.06435 R27 2.06555 -0.00000 0.00000 -0.00000 -0.00000 2.06555 R28 2.06492 0.00000 0.00000 -0.00000 -0.00000 2.06492 R29 2.59246 0.00000 0.00000 0.00000 0.00000 2.59246 R30 2.04197 0.00000 0.00000 -0.00000 -0.00000 2.04197 R31 2.77702 0.00000 0.00000 0.00000 0.00000 2.77702 R32 2.70086 -0.00000 0.00000 -0.00000 -0.00000 2.70086 R33 2.65142 0.00000 0.00000 0.00000 0.00000 2.65142 R34 2.65026 0.00000 0.00000 0.00000 0.00000 2.65026 R35 2.61765 -0.00000 0.00000 -0.00000 -0.00000 2.61765 R36 2.05050 -0.00000 0.00000 -0.00000 -0.00000 2.05050 R37 2.65080 -0.00000 0.00000 0.00000 0.00000 2.65080 R38 2.04971 -0.00000 0.00000 -0.00000 -0.00000 2.04971 R39 2.64891 -0.00000 0.00000 -0.00000 -0.00000 2.64891 R40 2.61958 0.00000 0.00000 0.00000 0.00000 2.61958 R41 2.04993 -0.00000 0.00000 -0.00000 -0.00000 2.04993 R42 2.04882 0.00000 0.00000 -0.00000 -0.00000 2.04882 R43 2.63789 -0.00000 0.00000 -0.00000 -0.00000 2.63789 R44 2.63943 0.00000 0.00000 -0.00000 -0.00000 2.63943 R45 2.62049 0.00000 0.00000 0.00000 0.00000 2.62049 R46 2.04610 0.00000 0.00000 0.00000 0.00000 2.04610 R47 2.61997 -0.00000 0.00000 0.00000 0.00000 2.61997 R48 2.62934 -0.00000 0.00000 0.00000 0.00000 2.62934 R49 2.04877 0.00000 0.00000 0.00000 0.00000 2.04877 R50 2.61846 -0.00000 0.00000 -0.00000 -0.00000 2.61846 R51 2.04931 -0.00000 0.00000 -0.00000 -0.00000 2.04931 A1 1.56409 0.00000 0.00000 0.00000 0.00000 1.56409 A2 1.85758 0.00000 0.00000 0.00000 0.00000 1.85758 A3 1.91338 -0.00000 0.00000 -0.00000 -0.00000 1.91338 A4 2.11061 -0.00000 0.00000 -0.00000 -0.00000 2.11061 A5 2.25878 0.00000 0.00000 0.00000 0.00000 2.25878 A6 1.78733 0.00000 0.00000 0.00000 0.00000 1.78734 A7 1.78476 -0.00000 0.00000 0.00000 0.00000 1.78476 A8 1.96107 -0.00000 0.00000 0.00000 0.00000 1.96107 A9 2.01072 0.00000 0.00000 -0.00000 -0.00000 2.01072 A10 2.12132 -0.00000 0.00000 -0.00000 -0.00000 2.12132 A11 2.15113 -0.00000 0.00000 0.00000 0.00000 2.15113 A12 1.92858 0.00000 0.00000 -0.00000 -0.00000 1.92858 A13 2.14607 0.00000 0.00000 0.00000 0.00000 2.14607 A14 2.20848 -0.00000 0.00000 0.00000 0.00000 2.20848 A15 1.96939 -0.00000 0.00000 -0.00000 -0.00000 1.96939 A16 1.89858 0.00000 0.00000 0.00000 0.00000 1.89858 A17 1.85784 0.00000 0.00000 -0.00000 -0.00000 1.85784 A18 1.92835 0.00000 0.00000 0.00000 0.00000 1.92835 A19 1.91199 0.00000 0.00000 -0.00000 -0.00000 1.91199 A20 1.89515 -0.00000 0.00000 0.00000 0.00000 1.89515 A21 1.91794 -0.00000 0.00000 -0.00000 -0.00000 1.91794 A22 1.92584 -0.00000 0.00000 0.00000 0.00000 1.92584 A23 1.87165 0.00000 0.00000 -0.00000 -0.00000 1.87165 A24 1.90699 0.00000 0.00000 0.00000 0.00000 1.90700 A25 1.91502 -0.00000 0.00000 0.00000 0.00000 1.91502 A26 1.92623 -0.00000 0.00000 -0.00000 -0.00000 1.92623 A27 1.94689 -0.00000 0.00000 0.00000 0.00000 1.94689 A28 1.92833 0.00000 0.00000 0.00000 0.00000 1.92833 A29 1.88421 0.00000 0.00000 0.00000 0.00000 1.88421 A30 1.91082 -0.00000 0.00000 -0.00000 -0.00000 1.91082 A31 1.90224 0.00000 0.00000 -0.00000 -0.00000 1.90224 A32 1.89015 0.00000 0.00000 -0.00000 -0.00000 1.89015 A33 1.92431 -0.00000 0.00000 -0.00000 -0.00000 1.92431 A34 1.92629 0.00000 0.00000 -0.00000 -0.00000 1.92629 A35 1.93095 0.00000 0.00000 0.00000 0.00000 1.93096 A36 1.89643 -0.00000 0.00000 -0.00000 -0.00000 1.89643 A37 1.89567 -0.00000 0.00000 0.00000 0.00000 1.89567 A38 1.88930 -0.00000 0.00000 -0.00000 -0.00000 1.88930 A39 1.98177 0.00000 0.00000 0.00000 0.00000 1.98177 A40 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000161 0.000006 NO RMS Displacement 0.000027 0.000004 NO Predicted change in Energy=-1.485562D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965006 7.977805 6.696180 2 9 0 -2.000555 10.814039 2.790447 3 9 0 2.384583 9.355865 -0.047437 4 8 0 1.084285 8.430113 4.473324 5 7 0 1.112238 11.209731 5.093613 6 7 0 2.117104 10.937283 5.953599 7 7 0 2.694616 12.634656 4.573016 8 7 0 -0.488044 7.380435 6.491701 9 7 0 3.764726 4.202469 11.976112 10 6 0 3.038857 11.816495 5.601009 11 6 0 1.474436 12.219234 4.280166 12 6 0 -0.110568 10.438706 5.111381 13 6 0 -0.054000 9.196429 4.179093 14 6 0 -1.351653 8.342121 4.377334 15 6 0 -1.365910 7.116382 3.454372 16 6 0 -1.473551 7.894176 5.808174 17 6 0 -2.183211 7.277918 8.052647 18 6 0 -0.863214 7.031637 7.771604 19 6 0 2.980870 4.684906 11.265097 20 6 0 0.124511 6.436285 8.682370 21 6 0 -0.109852 6.366542 10.063972 22 6 0 0.820451 5.791081 10.913777 23 6 0 2.016714 5.277022 10.391876 24 6 0 2.266440 5.348614 9.014414 25 6 0 1.326456 5.923459 8.173226 26 6 0 0.067771 9.647530 2.727444 27 6 0 1.184451 9.289979 1.969982 28 6 0 1.297006 9.716442 0.655295 29 6 0 0.330560 10.498854 0.042110 30 6 0 -0.788114 10.862854 0.785095 31 6 0 -0.898401 10.436321 2.098821 32 1 0 3.991813 11.872387 6.110090 33 1 0 0.826406 12.616654 3.511515 34 1 0 0.907645 7.989450 5.327673 35 1 0 -2.211413 8.975234 4.141371 36 1 0 -2.733405 7.070019 8.959112 37 1 0 -1.019854 6.780915 10.485375 38 1 0 0.631550 5.744477 11.980846 39 1 0 3.191786 4.951566 8.610892 40 1 0 1.515281 5.972397 7.106727 41 1 0 1.959301 8.679496 2.416374 42 1 0 0.452546 10.813411 -0.988220 43 1 0 -1.576571 11.472910 0.358251 44 1 0 -0.940307 11.089432 4.830616 45 1 0 -0.256497 10.114582 6.143205 46 1 0 -0.483929 6.497379 3.634080 47 1 0 -2.259256 6.513447 3.636414 48 1 0 -1.368450 7.423872 2.405823 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.922310 0.000000 3 F 8.717426 5.423033 0.000000 4 O 4.641382 4.246342 4.794275 0.000000 5 N 5.444032 3.892381 5.611245 2.848126 0.000000 6 N 5.927713 5.193827 6.211671 3.089309 1.350393 7 N 7.630557 5.341987 5.674079 4.503475 2.192111 8 N 2.556170 5.270352 7.410441 2.765481 4.379391 9 N 9.349873 12.701486 13.154011 9.019398 10.173800 10 C 7.209806 5.856607 6.195782 4.069350 2.082660 11 C 6.598142 4.033534 5.268339 3.814048 1.346097 12 C 4.088452 3.016565 5.831957 2.422651 1.445700 13 C 4.036672 2.886880 4.882178 1.403391 2.499968 14 C 2.848276 3.008265 5.879263 2.439416 3.847987 15 C 3.715976 3.810018 5.598584 2.961015 5.058047 16 C 1.737810 4.232022 7.163094 2.934549 4.264952 17 C 1.714949 6.342576 9.528587 4.981529 5.922417 18 C 2.543481 6.357046 8.779955 4.077638 5.341396 19 C 8.189727 11.584497 12.253442 7.984471 9.173459 20 C 3.983259 7.641688 9.478470 4.755269 6.053145 21 C 4.700010 8.732649 10.835074 6.077798 7.046592 22 C 6.074502 9.958749 11.631956 6.965165 7.957463 23 C 6.765348 10.226374 11.213899 6.770573 8.005417 24 C 6.297212 9.317504 9.909044 5.613788 7.145457 25 C 4.981832 7.997567 8.971083 4.475626 6.121648 26 C 5.266553 2.375434 3.626658 2.358708 3.021612 27 C 6.424698 3.624940 2.348326 2.648797 3.667115 28 C 7.594727 4.078909 1.344125 4.034506 4.686440 29 C 7.841752 3.617567 2.352329 4.948075 5.160818 30 C 6.928440 2.343892 3.609727 4.798660 4.721757 31 C 5.608107 1.354903 4.068389 3.687029 3.689121 32 H 7.994285 6.931710 6.843333 4.793952 3.124786 33 H 6.784969 3.429441 5.072159 4.303337 2.136391 34 H 4.107355 4.782619 5.739359 0.977393 3.235252 35 H 2.844260 2.291432 6.230102 3.356930 4.116600 36 H 2.449199 7.253081 10.608337 6.045404 6.846040 37 H 4.424270 8.742984 11.364888 6.579666 7.295980 38 H 6.771312 10.820900 12.680490 7.986269 8.805342 39 H 7.122523 9.757386 9.747620 5.801837 7.473982 40 H 4.925767 7.377864 7.961507 3.627800 5.625366 41 H 6.561853 4.514052 2.590116 2.249198 3.779844 42 H 8.875265 4.505112 2.596591 5.992301 6.130331 43 H 7.369726 2.555279 4.509679 5.768241 5.451845 44 H 4.154751 2.315654 6.152686 3.361341 2.072820 45 H 3.493939 3.843431 6.773109 2.724635 2.043143 46 H 4.209972 4.652465 5.472922 2.626611 5.185003 47 H 3.464765 4.390636 6.573837 3.943766 5.962004 48 H 4.611182 3.469975 4.882247 3.361992 5.264101 6 7 8 9 10 6 N 0.000000 7 N 2.262875 0.000000 8 N 4.441567 6.435644 0.000000 9 N 9.183846 11.271767 7.633104 0.000000 10 C 1.321727 1.358182 5.736810 9.957018 0.000000 11 C 2.203814 1.321808 5.670642 11.346432 2.086681 12 C 2.433194 3.602928 3.376506 10.051521 3.472307 13 C 3.300475 4.419442 2.972270 10.015778 4.295620 14 C 4.609962 5.902240 2.478147 10.052635 5.731076 15 C 5.742544 6.941944 3.172656 10.365055 6.789778 16 C 4.708976 6.432059 1.304747 8.894476 5.982419 17 C 6.024091 8.037143 2.306654 7.760793 7.340246 18 C 5.238464 7.367696 1.378609 6.862937 6.544655 19 C 8.249262 10.395404 6.487260 1.163064 9.107405 20 C 5.628108 7.868420 2.462858 5.393499 6.850902 21 C 6.538056 8.792320 3.732576 4.832374 7.715854 22 C 7.264163 9.515895 4.877803 3.510128 8.333813 23 C 7.193534 9.404970 5.090139 2.592299 8.170795 24 C 6.373704 8.543756 4.252006 3.511433 7.354009 25 C 5.539882 7.737799 2.871013 4.834140 6.654058 26 C 4.033771 4.385131 4.429253 11.351388 4.667884 27 C 4.410516 4.499249 5.185513 11.517951 4.796505 28 C 5.498639 5.081124 6.535056 12.831774 5.648394 29 C 6.191095 5.538909 7.210539 13.923302 6.322374 30 C 5.929525 5.442154 6.691983 13.795939 6.224803 31 C 4.919711 4.885089 5.366957 12.576428 5.447221 32 H 2.100819 2.150900 6.355500 9.658645 1.081856 33 H 3.232641 2.148794 6.166626 12.291527 3.146614 34 H 3.247198 5.033956 1.916718 8.167366 4.388970 35 H 5.086243 6.135699 3.322264 10.948821 6.145620 36 H 6.893205 8.925606 3.350541 7.716919 8.192979 37 H 6.903107 9.111507 4.073288 5.635857 8.104765 38 H 8.093196 10.325055 5.836143 3.492077 9.130545 39 H 6.636638 8.693762 4.891985 3.494869 7.497336 40 H 5.132444 7.224695 2.524705 5.648323 6.224303 41 H 4.199341 4.564546 4.928017 10.709431 4.598707 42 H 7.139674 6.266670 8.283674 14.924778 7.149344 43 H 6.725924 6.112032 7.453353 14.709299 6.993336 44 H 3.260676 3.958123 4.089060 10.982974 4.117751 45 H 2.519280 4.186327 2.765976 9.227465 3.748312 46 H 5.644315 6.975022 2.990954 9.638837 6.676214 47 H 6.640196 7.930150 3.470090 10.544171 7.749320 48 H 6.089323 6.953956 4.179881 11.327725 6.994906 11 12 13 14 15 11 C 0.000000 12 C 2.524566 0.000000 13 C 3.388757 1.554224 0.000000 14 C 4.798773 2.544560 1.566220 0.000000 15 C 5.898186 3.919107 2.563772 1.534438 0.000000 16 C 5.452665 2.969491 2.522875 1.504267 2.481317 17 C 7.212946 4.789309 4.818573 3.915603 4.673137 18 C 6.675769 4.387639 4.271684 3.671105 4.347227 19 C 10.383867 8.973930 8.931726 8.921169 9.263585 20 C 7.392171 5.369041 5.284862 4.934026 5.478673 21 C 8.379521 6.411761 6.530175 6.146774 6.769546 22 C 9.260325 7.492330 7.597172 7.345130 7.885387 23 C 9.265061 7.684525 7.632056 7.544232 7.934378 24 C 8.381276 6.840531 6.600792 6.599560 6.872630 25 C 7.403687 5.641576 5.345193 5.237461 5.562328 26 C 3.317124 2.518118 1.524993 2.537911 2.998429 27 C 3.741868 3.586786 2.534302 3.622928 3.665007 28 C 4.408530 4.728597 3.809564 4.770506 4.656851 29 C 4.714793 5.088783 4.354173 5.125963 5.095356 30 C 4.378861 4.399513 3.851638 4.424460 4.636263 31 C 3.683396 3.113873 2.564737 3.127736 3.616362 32 H 3.131471 4.458967 5.220929 6.634595 7.640525 33 H 1.081069 2.860236 3.594261 4.874958 5.921360 34 H 4.394268 2.661276 1.923745 2.476277 3.072549 35 H 4.912054 2.737923 2.169051 1.093480 2.154570 36 H 8.130982 5.747379 5.877875 4.951785 5.672245 37 H 8.619826 6.563996 6.821787 6.313131 7.047503 38 H 10.096207 8.353208 8.558815 8.276125 8.864126 39 H 8.632698 7.298002 6.942250 7.075431 7.214481 40 H 6.856681 5.154872 4.629046 4.613512 4.790581 41 H 4.029709 3.826518 2.725396 3.862850 3.818088 42 H 5.547656 6.136989 5.438046 6.176697 6.058996 43 H 5.024646 5.080452 4.701003 5.099555 5.348802 44 H 2.722210 1.091211 2.189402 2.814674 4.226146 45 H 3.301000 1.091335 2.177555 2.731169 4.177299 46 H 6.082125 4.225622 2.786890 2.169896 1.092406 47 H 6.849151 4.711693 3.515118 2.171809 1.093040 48 H 5.881382 4.241643 2.830941 2.174930 1.092708 16 17 18 19 20 16 C 0.000000 17 C 2.433321 0.000000 18 C 2.229695 1.371871 0.000000 19 C 7.740755 6.611450 5.699879 0.000000 20 C 3.597256 2.535839 1.469538 4.230436 0.000000 21 C 4.722833 3.029002 2.502970 3.717951 1.403073 22 C 5.979351 4.406669 3.774515 2.452439 2.424829 23 C 6.327856 5.207201 4.270654 1.429235 2.801202 24 C 5.545033 4.944350 3.764556 2.452854 2.425106 25 C 4.161398 3.763889 2.486768 3.718974 1.402459 26 C 3.865336 6.248181 5.757879 10.295888 6.765830 27 C 4.872880 7.237980 6.553767 10.527725 7.370427 28 C 6.127708 8.531068 7.906742 11.862531 8.750320 29 C 6.579259 8.992340 8.555218 12.914394 9.549922 30 C 5.874878 8.222856 7.968385 12.735883 9.099140 31 C 4.533498 6.861071 6.616160 11.495571 7.771085 32 H 6.766648 7.938110 7.054415 8.902584 7.150095 33 H 5.732909 7.627698 7.224651 11.299220 8.088718 34 H 2.431060 4.181525 3.166409 7.104314 3.778837 35 H 2.119283 4.263773 4.332874 9.803785 5.702936 36 H 3.492116 1.080562 2.215686 6.607516 2.940390 37 H 4.829223 2.742002 2.729826 4.583340 2.163138 38 H 6.866916 5.070017 4.648529 2.674750 3.408171 39 H 6.187047 5.883379 4.634019 2.675892 3.408471 40 H 3.783199 4.034600 2.687246 4.593216 2.152228 41 H 4.889327 7.133892 6.273797 9.762185 6.903706 42 H 7.643478 10.059036 9.631592 13.931791 10.620130 43 H 6.520707 8.784629 8.671308 13.631088 9.876854 44 H 3.383731 5.143339 5.012091 9.889193 6.133647 45 H 2.554148 3.924902 3.538974 8.136074 4.485799 46 H 2.767143 4.797972 4.189080 8.574515 5.085191 47 H 2.690778 4.482557 4.395139 9.433943 5.581216 48 H 3.436310 5.707168 5.403769 10.242327 6.526814 21 22 23 24 25 21 C 0.000000 22 C 1.385203 0.000000 23 C 2.411816 1.402741 0.000000 24 C 2.790073 2.427805 1.401745 0.000000 25 C 2.415414 2.790015 2.411793 1.386223 0.000000 26 C 8.038723 9.080461 9.035664 7.927220 6.716363 27 C 8.702550 9.610736 9.366151 8.144267 7.059310 28 C 10.085845 10.994180 10.725084 9.481170 8.420621 29 C 10.849316 11.857329 11.714447 10.524962 9.383021 30 C 10.333170 11.441178 11.461187 10.366235 9.135289 31 C 8.979340 10.111190 10.192694 9.150214 7.887605 32 H 7.922826 8.373484 8.107623 7.346538 6.837427 33 H 9.103580 10.068861 10.130469 9.229301 8.171931 34 H 5.108978 6.003747 5.850935 4.734173 3.541312 35 H 6.804340 8.074436 8.403728 7.546528 6.171362 36 H 2.932342 4.252798 5.275536 5.288170 4.291235 37 H 1.085076 2.133078 3.389864 3.874911 3.403885 38 H 2.147335 1.084662 2.159171 3.410174 3.874649 39 H 3.874843 3.410468 2.158383 1.084778 2.148391 40 H 3.397309 3.874183 3.395171 2.143039 1.084191 41 H 8.253297 9.046866 8.671145 7.397516 6.413858 42 H 11.926520 12.923494 12.751659 11.541530 10.421490 43 H 11.064687 12.224894 12.327788 11.278515 10.014880 44 H 7.098124 8.256976 8.570630 7.793869 6.557327 45 H 5.426023 6.527697 6.827933 6.109296 4.918561 46 H 6.442093 7.429284 7.308234 6.150787 4.920439 47 H 6.779013 7.935138 8.090051 7.124721 5.812752 48 H 7.832577 8.935467 8.935622 7.822570 6.540389 26 27 28 29 30 26 C 0.000000 27 C 1.395910 0.000000 28 C 2.410304 1.386701 0.000000 29 C 2.829280 2.430473 1.386428 0.000000 30 C 2.445868 2.787276 2.383030 1.391386 0.000000 31 C 1.396727 2.380961 2.724299 2.396730 1.385629 32 H 5.638296 5.629441 6.454833 7.218846 7.226509 33 H 3.163225 3.683922 4.097644 4.094839 3.621582 34 H 3.196218 3.611383 4.996520 5.879397 5.636227 35 H 2.765113 4.043005 5.001111 5.058357 4.105298 36 H 7.302317 8.314190 9.602142 10.032831 9.218693 37 H 8.341816 9.146927 10.517396 11.167294 10.526697 38 H 10.058684 10.634551 12.020293 12.854108 12.391855 39 H 8.150246 8.182476 9.464975 10.601087 10.584235 40 H 5.897457 6.123883 7.462337 8.473557 8.317765 41 H 2.147496 1.082750 2.148322 3.405875 3.869937 42 H 3.913246 3.406977 2.148860 1.084163 2.164793 43 H 3.413056 3.871190 3.380956 2.164689 1.084449 44 H 2.742013 3.991974 4.931934 4.989356 4.054718 45 H 3.462761 4.491335 5.717433 6.141307 5.436163 46 H 3.324126 3.653948 4.733630 5.438514 5.221744 47 H 4.007962 4.727076 5.638550 5.958996 5.404777 48 H 2.666613 3.192118 3.927452 4.234298 3.845795 31 32 33 34 35 31 C 0.000000 32 H 6.485890 0.000000 33 H 3.118416 4.162490 0.000000 34 H 4.435591 5.020107 4.971524 0.000000 35 H 2.833864 7.123859 4.783827 3.479599 0.000000 36 H 7.858933 8.741180 8.550656 5.223978 5.207010 37 H 9.149373 8.377530 9.278968 5.637171 6.817715 38 H 11.045749 9.127345 10.908454 7.027150 8.943020 39 H 9.445594 7.402150 9.505380 5.022506 8.084621 40 H 7.129628 6.475830 7.585924 2.757309 5.630152 41 H 3.369531 5.288591 4.240754 3.171405 4.523045 42 H 3.390734 8.002115 4.862002 6.933425 6.065334 43 H 2.136356 8.015618 4.126199 6.557514 4.577489 44 H 2.809095 5.155180 2.682109 3.643060 2.561367 45 H 4.107627 4.597729 3.789306 2.556659 3.021117 46 H 4.247831 7.419812 6.259196 2.651606 3.062893 47 H 4.427760 8.597277 6.840033 3.881778 2.513497 48 H 3.064318 7.889442 5.744992 3.746691 2.475770 36 37 38 39 40 36 H 0.000000 37 H 2.312860 0.000000 38 H 4.712841 2.457188 0.000000 39 H 6.302142 4.959648 4.305822 0.000000 40 H 4.763134 4.300683 4.958827 2.472909 0.000000 41 H 8.210928 8.808448 10.092393 7.334067 5.433686 42 H 11.095616 12.250403 13.925617 11.576166 9.491733 43 H 9.731317 11.175124 13.144409 11.548647 9.238892 44 H 6.034514 7.109567 9.064495 8.308916 6.115116 45 H 4.830504 5.527249 7.346053 6.681083 4.607089 46 H 5.808961 6.878070 8.454564 6.377231 4.041253 47 H 5.372681 6.965337 8.864402 7.543127 5.155864 48 H 6.703276 8.112587 9.924789 8.087703 5.702735 41 42 43 44 45 41 H 0.000000 42 H 4.291289 0.000000 43 H 4.953930 2.522942 0.000000 44 H 4.477063 5.989581 4.533645 0.000000 45 H 4.567111 7.200579 6.087146 1.772236 0.000000 46 H 3.494828 6.393026 6.056471 4.767278 4.408128 47 H 4.896580 6.872467 5.984036 4.909724 4.823196 48 H 3.556773 5.130744 4.542090 4.415797 4.737551 46 47 48 46 H 0.000000 47 H 1.775401 0.000000 48 H 1.774650 1.771091 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2295882 0.0722157 0.0655256 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2351102434 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-53453.chk" B after Tr= -0.000025 -0.000006 0.000010 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40649283. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 609. Iteration 1 A*A^-1 deviation from orthogonality is 2.43D-15 for 1100 308. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 609. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2875 33. Error on total polarization charges = 0.00935 SCF Done: E(RAPF) = -1794.20712089 A.U. after 4 cycles NFock= 4 Conv=0.36D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000096 0.000000236 0.000000064 2 9 0.000000254 0.000000798 0.000000470 3 9 -0.000000037 0.000000718 0.000000075 4 8 0.000000027 0.000000057 -0.000000298 5 7 0.000000229 0.000000064 0.000000332 6 7 0.000000563 -0.000000403 0.000000551 7 7 0.000000353 -0.000000198 0.000000648 8 7 -0.000000236 0.000000010 -0.000000241 9 7 -0.000000523 -0.000001607 -0.000000942 10 6 0.000000482 -0.000000472 0.000000471 11 6 0.000000594 0.000000107 0.000000706 12 6 0.000000321 -0.000000031 0.000000292 13 6 0.000000135 0.000000489 0.000000141 14 6 -0.000000016 0.000000295 0.000000023 15 6 -0.000000257 0.000000600 -0.000000164 16 6 0.000000011 0.000000130 -0.000000110 17 6 -0.000000097 -0.000000030 -0.000000273 18 6 -0.000000154 -0.000000371 0.000000010 19 6 -0.000000150 -0.000001560 -0.000000535 20 6 -0.000000205 -0.000000518 -0.000000363 21 6 -0.000000219 -0.000000722 -0.000000536 22 6 -0.000000253 -0.000001013 -0.000000538 23 6 -0.000000441 -0.000001072 -0.000000612 24 6 -0.000000456 -0.000000858 -0.000000800 25 6 -0.000000305 -0.000000636 -0.000000452 26 6 0.000000152 0.000000507 0.000000206 27 6 0.000000082 0.000000480 0.000000068 28 6 -0.000000031 0.000000712 0.000000251 29 6 0.000000216 0.000000984 0.000000319 30 6 0.000000230 0.000000988 0.000000431 31 6 0.000000058 0.000000826 0.000000350 32 1 0.000000486 -0.000000624 0.000000498 33 1 0.000000545 0.000000275 0.000000749 34 1 -0.000000148 -0.000000140 0.000000160 35 1 0.000000026 0.000000661 0.000000130 36 1 -0.000000071 -0.000000219 -0.000000156 37 1 -0.000000109 -0.000000682 -0.000000264 38 1 -0.000000209 -0.000001205 -0.000000464 39 1 -0.000000400 -0.000001005 -0.000000700 40 1 -0.000000329 -0.000000487 -0.000000494 41 1 -0.000000083 0.000000341 -0.000000011 42 1 0.000000158 0.000001127 0.000000422 43 1 0.000000264 0.000001187 0.000000583 44 1 0.000000328 0.000000306 0.000000427 45 1 0.000000211 0.000000004 0.000000377 46 1 -0.000000331 0.000000468 -0.000000344 47 1 -0.000000340 0.000000683 -0.000000297 48 1 -0.000000232 0.000000803 -0.000000158 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001607 RMS 0.000000502 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 0.000000052 Search for a local minimum. Step number 63 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 63 DE= -1.18D-11 DEPred=-1.49D-11 R= 7.96D-01 Trust test= 7.96D-01 RLast= 9.25D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 0 -1 -1 0 0 0 -1 0 ITU= -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 0 0 -1 0 0 ITU= -1 0 0 0 0 0 0 0 0 0 1 0 0 1 1 -1 1 -1 1 -1 ITU= -1 1 0 Eigenvalues --- 0.00213 0.00265 0.00298 0.00394 0.00479 Eigenvalues --- 0.00809 0.00945 0.01279 0.01435 0.01635 Eigenvalues --- 0.01794 0.01922 0.02048 0.02067 0.02078 Eigenvalues --- 0.02129 0.02142 0.02155 0.02175 0.02186 Eigenvalues --- 0.02194 0.02202 0.02213 0.02229 0.02233 Eigenvalues --- 0.02251 0.02256 0.02276 0.02302 0.02412 Eigenvalues --- 0.02460 0.02493 0.03114 0.04577 0.04684 Eigenvalues --- 0.04887 0.05098 0.05478 0.05556 0.05583 Eigenvalues --- 0.05798 0.06039 0.06130 0.06668 0.07216 Eigenvalues --- 0.07388 0.08471 0.08607 0.09857 0.12563 Eigenvalues --- 0.15051 0.15474 0.15805 0.15924 0.15946 Eigenvalues --- 0.15995 0.16001 0.16002 0.16009 0.16019 Eigenvalues --- 0.16021 0.16128 0.16151 0.16865 0.18532 Eigenvalues --- 0.19081 0.19244 0.20671 0.21951 0.22044 Eigenvalues --- 0.22275 0.22824 0.22974 0.23353 0.23744 Eigenvalues --- 0.23973 0.24576 0.24681 0.24801 0.24962 Eigenvalues --- 0.25062 0.25145 0.25820 0.26252 0.26596 Eigenvalues --- 0.27194 0.28241 0.29381 0.29570 0.30947 Eigenvalues --- 0.32116 0.33562 0.34449 0.34486 0.34528 Eigenvalues --- 0.34627 0.34684 0.34806 0.34902 0.35347 Eigenvalues --- 0.35415 0.35439 0.35460 0.35495 0.35550 Eigenvalues --- 0.35689 0.35967 0.35986 0.36402 0.36930 Eigenvalues --- 0.39440 0.40734 0.41116 0.41943 0.42319 Eigenvalues --- 0.42883 0.43967 0.45349 0.45561 0.46532 Eigenvalues --- 0.46763 0.46814 0.47021 0.47424 0.47530 Eigenvalues --- 0.47952 0.48469 0.49111 0.51212 0.51509 Eigenvalues --- 0.52338 0.53726 0.54090 0.56108 0.59185 Eigenvalues --- 0.63981 0.67618 1.26359 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 63 62 61 60 59 58 57 56 55 54 RFO step: Lambda=-4.17142703D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.13064287D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002885 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28399 0.00000 0.00000 0.00000 0.00000 3.28399 R2 3.24078 -0.00000 0.00000 0.00000 0.00000 3.24078 R3 2.56039 -0.00000 0.00000 0.00000 0.00000 2.56040 R4 2.54003 -0.00000 0.00000 0.00000 0.00000 2.54003 R5 2.65202 0.00000 0.00000 0.00000 0.00000 2.65202 R6 1.84701 0.00000 0.00000 0.00000 0.00000 1.84701 R7 2.55187 0.00000 0.00000 0.00000 0.00000 2.55187 R8 2.54375 -0.00000 0.00000 -0.00000 -0.00000 2.54375 R9 2.73198 -0.00000 0.00000 -0.00000 -0.00000 2.73198 R10 2.49770 -0.00000 0.00000 -0.00000 -0.00000 2.49770 R11 2.56659 0.00000 0.00000 0.00000 0.00000 2.56659 R12 2.49786 -0.00000 0.00000 -0.00000 -0.00000 2.49785 R13 2.46561 -0.00000 0.00000 -0.00000 -0.00000 2.46561 R14 2.60519 0.00000 0.00000 -0.00000 -0.00000 2.60519 R15 2.19787 -0.00000 0.00000 -0.00000 -0.00000 2.19787 R16 2.04441 -0.00000 0.00000 -0.00000 -0.00000 2.04441 R17 2.04293 -0.00000 0.00000 0.00000 0.00000 2.04293 R18 2.93706 -0.00000 0.00000 -0.00000 -0.00000 2.93706 R19 2.06209 0.00000 0.00000 0.00000 0.00000 2.06209 R20 2.06233 0.00000 0.00000 0.00000 0.00000 2.06233 R21 2.95973 0.00000 0.00000 0.00000 0.00000 2.95973 R22 2.88182 0.00000 0.00000 -0.00000 -0.00000 2.88182 R23 2.89967 -0.00000 0.00000 -0.00000 -0.00000 2.89967 R24 2.84265 0.00000 0.00000 -0.00000 -0.00000 2.84265 R25 2.06638 0.00000 0.00000 0.00000 0.00000 2.06638 R26 2.06435 -0.00000 0.00000 -0.00000 -0.00000 2.06435 R27 2.06555 0.00000 0.00000 0.00000 0.00000 2.06555 R28 2.06492 0.00000 0.00000 0.00000 0.00000 2.06492 R29 2.59246 -0.00000 0.00000 -0.00000 -0.00000 2.59246 R30 2.04197 0.00000 0.00000 0.00000 0.00000 2.04197 R31 2.77702 -0.00000 0.00000 -0.00000 -0.00000 2.77702 R32 2.70086 0.00000 0.00000 0.00000 0.00000 2.70086 R33 2.65142 -0.00000 0.00000 -0.00000 -0.00000 2.65142 R34 2.65026 -0.00000 0.00000 -0.00000 -0.00000 2.65026 R35 2.61765 0.00000 0.00000 0.00000 0.00000 2.61765 R36 2.05050 0.00000 0.00000 0.00000 0.00000 2.05050 R37 2.65080 0.00000 0.00000 -0.00000 -0.00000 2.65080 R38 2.04971 0.00000 0.00000 0.00000 0.00000 2.04971 R39 2.64891 0.00000 0.00000 0.00000 0.00000 2.64891 R40 2.61958 -0.00000 0.00000 -0.00000 -0.00000 2.61958 R41 2.04993 0.00000 0.00000 0.00000 0.00000 2.04993 R42 2.04882 0.00000 0.00000 0.00000 0.00000 2.04882 R43 2.63789 0.00000 0.00000 0.00000 0.00000 2.63789 R44 2.63943 0.00000 0.00000 0.00000 0.00000 2.63943 R45 2.62049 -0.00000 0.00000 -0.00000 -0.00000 2.62049 R46 2.04610 -0.00000 0.00000 -0.00000 -0.00000 2.04610 R47 2.61997 -0.00000 0.00000 -0.00000 -0.00000 2.61997 R48 2.62934 0.00000 0.00000 -0.00000 -0.00000 2.62934 R49 2.04877 -0.00000 0.00000 -0.00000 -0.00000 2.04877 R50 2.61846 0.00000 0.00000 0.00000 0.00000 2.61846 R51 2.04931 0.00000 0.00000 0.00000 0.00000 2.04931 A1 1.56409 -0.00000 0.00000 -0.00000 -0.00000 1.56409 A2 1.85758 -0.00000 0.00000 -0.00000 -0.00000 1.85758 A3 1.91338 0.00000 0.00000 -0.00000 -0.00000 1.91338 A4 2.11061 0.00000 0.00000 0.00000 0.00000 2.11061 A5 2.25878 -0.00000 0.00000 -0.00000 -0.00000 2.25878 A6 1.78734 -0.00000 0.00000 -0.00000 -0.00000 1.78733 A7 1.78476 0.00000 0.00000 -0.00000 -0.00000 1.78476 A8 1.96107 0.00000 0.00000 -0.00000 -0.00000 1.96107 A9 2.01072 0.00000 0.00000 0.00000 0.00000 2.01072 A10 2.12132 0.00000 0.00000 0.00000 0.00000 2.12132 A11 2.15113 -0.00000 0.00000 -0.00000 -0.00000 2.15113 A12 1.92858 0.00000 0.00000 0.00000 0.00000 1.92858 A13 2.14607 -0.00000 0.00000 -0.00000 -0.00000 2.14607 A14 2.20848 -0.00000 0.00000 -0.00000 -0.00000 2.20848 A15 1.96939 0.00000 0.00000 0.00000 0.00000 1.96939 A16 1.89858 -0.00000 0.00000 -0.00000 -0.00000 1.89858 A17 1.85784 -0.00000 0.00000 0.00000 0.00000 1.85784 A18 1.92835 -0.00000 0.00000 -0.00000 -0.00000 1.92835 A19 1.91199 -0.00000 0.00000 0.00000 0.00000 1.91199 A20 1.89515 0.00000 0.00000 -0.00000 -0.00000 1.89515 A21 1.91794 0.00000 0.00000 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2.09597 A59 2.09304 -0.00000 0.00000 0.00000 0.00000 2.09304 A60 2.09057 0.00000 0.00000 -0.00000 -0.00000 2.09057 A61 2.09303 -0.00000 0.00000 -0.00000 -0.00000 2.09303 A62 2.09958 0.00000 0.00000 0.00000 0.00000 2.09958 A63 2.10886 -0.00000 0.00000 -0.00000 -0.00000 2.10886 A64 2.08274 0.00000 0.00000 -0.00000 -0.00000 2.08274 A65 2.09156 0.00000 0.00000 0.00000 0.00000 2.09156 A66 2.09976 0.00000 0.00000 0.00000 0.00000 2.09976 A67 2.14152 -0.00000 0.00000 0.00000 0.00000 2.14152 A68 2.04182 -0.00000 0.00000 -0.00000 -0.00000 2.04182 A69 2.09510 -0.00000 0.00000 -0.00000 -0.00000 2.09510 A70 2.08655 -0.00000 0.00000 0.00000 0.00000 2.08655 A71 2.10154 0.00000 0.00000 -0.00000 -0.00000 2.10154 A72 2.07013 0.00000 0.00000 0.00000 0.00000 2.07013 A73 2.07623 -0.00000 0.00000 -0.00000 -0.00000 2.07623 A74 2.13682 0.00000 0.00000 0.00000 0.00000 2.13682 A75 2.06226 -0.00000 0.00000 -0.00000 -0.00000 2.06226 A76 2.10090 -0.00000 0.00000 -0.00000 -0.00000 2.10090 A77 2.12003 0.00000 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-0.00000 0.00000 -0.00000 -0.00000 3.13882 D122 -0.00061 -0.00000 0.00000 -0.00000 -0.00000 -0.00061 D123 -0.00349 0.00000 0.00000 -0.00000 -0.00000 -0.00349 D124 3.14026 -0.00000 0.00000 -0.00000 -0.00000 3.14026 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000172 0.000006 NO RMS Displacement 0.000029 0.000004 NO Predicted change in Energy=-1.642472D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965002 7.977808 6.696178 2 9 0 -2.000555 10.814030 2.790447 3 9 0 2.384596 9.355882 -0.047431 4 8 0 1.084290 8.430108 4.473324 5 7 0 1.112230 11.209734 5.093614 6 7 0 2.117112 10.937279 5.953579 7 7 0 2.694584 12.634688 4.573023 8 7 0 -0.488042 7.380426 6.491698 9 7 0 3.764717 4.202455 11.976113 10 6 0 3.038849 11.816510 5.600994 11 6 0 1.474404 12.219258 4.280183 12 6 0 -0.110569 10.438698 5.111384 13 6 0 -0.053996 9.196425 4.179093 14 6 0 -1.351648 8.342113 4.377330 15 6 0 -1.365899 7.116374 3.454368 16 6 0 -1.473548 7.894168 5.808170 17 6 0 -2.183208 7.277923 8.052647 18 6 0 -0.863213 7.031636 7.771602 19 6 0 2.980862 4.684895 11.265098 20 6 0 0.124511 6.436283 8.682369 21 6 0 -0.109831 6.366585 10.063976 22 6 0 0.820469 5.791122 10.913783 23 6 0 2.016709 5.277015 10.391876 24 6 0 2.266414 5.348561 9.014408 25 6 0 1.326434 5.923409 8.173219 26 6 0 0.067776 9.647529 2.727446 27 6 0 1.184460 9.289986 1.969985 28 6 0 1.297015 9.716452 0.655300 29 6 0 0.330567 10.498861 0.042115 30 6 0 -0.788110 10.862854 0.785098 31 6 0 -0.898398 10.436318 2.098822 32 1 0 3.991812 11.872402 6.110062 33 1 0 0.826358 12.616687 3.511549 34 1 0 0.907649 7.989445 5.327673 35 1 0 -2.211409 8.975224 4.141364 36 1 0 -2.733400 7.070028 8.959114 37 1 0 -1.019814 6.780999 10.485382 38 1 0 0.631585 5.744554 11.980856 39 1 0 3.191743 4.951475 8.610883 40 1 0 1.515242 5.972314 7.106715 41 1 0 1.959312 8.679505 2.416377 42 1 0 0.452554 10.813422 -0.988215 43 1 0 -1.576569 11.472908 0.358253 44 1 0 -0.940314 11.089419 4.830621 45 1 0 -0.256495 10.114572 6.143208 46 1 0 -0.483917 6.497372 3.634079 47 1 0 -2.259244 6.513436 3.636407 48 1 0 -1.368435 7.423864 2.405819 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.922301 0.000000 3 F 8.717427 5.423033 0.000000 4 O 4.641381 4.246342 4.794276 0.000000 5 N 5.444022 3.892375 5.611241 2.848133 0.000000 6 N 5.927715 5.193821 6.211641 3.089302 1.350393 7 N 7.630546 5.341975 5.674087 4.503497 2.192111 8 N 2.556170 5.270350 7.410444 2.765482 4.379396 9 N 9.349872 12.701485 13.154016 9.019400 10.173812 10 C 7.209805 5.856597 6.195760 4.069356 2.082660 11 C 6.598125 4.033524 5.268360 3.814073 1.346097 12 C 4.088440 3.016565 5.831955 2.422651 1.445700 13 C 4.036669 2.886880 4.882178 1.403391 2.499969 14 C 2.848277 3.008264 5.879265 2.439416 3.847988 15 C 3.715983 3.810019 5.598589 2.961012 5.058048 16 C 1.737811 4.232018 7.163096 2.934549 4.264952 17 C 1.714949 6.342567 9.528589 4.981528 5.922408 18 C 2.543481 6.357040 8.779958 4.077638 5.341395 19 C 8.189726 11.584495 12.253447 7.984473 9.173470 20 C 3.983259 7.641683 9.478473 4.755268 6.053147 21 C 4.700011 8.732630 10.835064 6.077783 7.046562 22 C 6.074502 9.958733 11.631948 6.965153 7.957440 23 C 6.765346 10.226371 11.213904 6.770573 8.005425 24 C 6.297209 9.317514 9.909062 5.613804 7.145497 25 C 4.981829 7.997578 8.971102 4.475645 6.121690 26 C 5.266550 2.375434 3.626658 2.358708 3.021609 27 C 6.424698 3.624940 2.348326 2.648798 3.667112 28 C 7.594727 4.078909 1.344125 4.034506 4.686435 29 C 7.841750 3.617567 2.352329 4.948076 5.160812 30 C 6.928435 2.343892 3.609727 4.798661 4.721750 31 C 5.608101 1.354903 4.068389 3.687029 3.689116 32 H 7.994289 6.931699 6.843299 4.793953 3.124786 33 H 6.784944 3.429431 5.072208 4.303369 2.136391 34 H 4.107355 4.782619 5.739361 0.977393 3.235259 35 H 2.844260 2.291429 6.230101 3.356930 4.116600 36 H 2.449201 7.253073 10.608339 6.045402 6.846030 37 H 4.424271 8.742952 11.364866 6.579639 7.295921 38 H 6.771314 10.820877 12.680474 7.986250 8.805301 39 H 7.122520 9.757406 9.747650 5.801865 7.474047 40 H 4.925762 7.377887 7.961540 3.627840 5.625440 41 H 6.561855 4.514052 2.590116 2.249199 3.779842 42 H 8.875263 4.505112 2.596590 5.992302 6.130324 43 H 7.369719 2.555279 4.509679 5.768241 5.451838 44 H 4.154731 2.315655 6.152687 3.361341 2.072818 45 H 3.493929 3.843435 6.773107 2.724635 2.043144 46 H 4.209979 4.652466 5.472929 2.626608 5.185005 47 H 3.464777 4.390635 6.573842 3.943764 5.962005 48 H 4.611188 3.469977 4.882251 3.361988 5.264101 6 7 8 9 10 6 N 0.000000 7 N 2.262876 0.000000 8 N 4.441577 6.435658 0.000000 9 N 9.183865 11.271800 7.633103 0.000000 10 C 1.321727 1.358182 5.736824 9.957050 0.000000 11 C 2.203814 1.321808 5.670651 11.346453 2.086681 12 C 2.433195 3.602927 3.376504 10.051521 3.472307 13 C 3.300468 4.419449 2.972270 10.015778 4.295619 14 C 4.609962 5.902244 2.478146 10.052634 5.731078 15 C 5.742538 6.941952 3.172653 10.365051 6.789778 16 C 4.708982 6.432064 1.304747 8.894475 5.982426 17 C 6.024095 8.037136 2.306655 7.760792 7.340248 18 C 5.238472 7.367701 1.378609 6.862937 6.544665 19 C 8.249280 10.395434 6.487260 1.163064 9.107435 20 C 5.628119 7.868432 2.462858 5.393499 6.850918 21 C 6.538034 8.792293 3.732572 4.832375 7.715833 22 C 7.264147 9.515878 4.877799 3.510128 8.333800 23 C 7.193550 9.404995 5.090138 2.592299 8.170821 24 C 6.373754 8.543821 4.252008 3.511433 7.354074 25 C 5.539934 7.737862 2.871016 4.834140 6.654122 26 C 4.033754 4.385133 4.429254 11.351390 4.667872 27 C 4.410492 4.499257 5.185515 11.517955 4.796489 28 C 5.498613 5.081127 6.535058 12.831778 5.648373 29 C 6.191072 5.538905 7.210540 13.923305 6.322352 30 C 5.929507 5.442144 6.691982 13.795940 6.224784 31 C 4.919697 4.885082 5.366957 12.576428 5.447207 32 H 2.100819 2.150900 6.355516 9.658686 1.081856 33 H 3.232641 2.148794 6.166633 12.291545 3.146614 34 H 3.247197 5.033976 1.916719 8.167367 4.388980 35 H 5.086244 6.135697 3.322265 10.948821 6.145619 36 H 6.893210 8.925595 3.350540 7.716915 8.192980 37 H 6.903058 9.111444 4.073280 5.635858 8.104712 38 H 8.093161 10.325014 5.836138 3.492077 9.130510 39 H 6.636712 8.693863 4.891990 3.494868 7.497434 40 H 5.132529 7.224796 2.524713 5.648324 6.224404 41 H 4.199315 4.564562 4.928021 10.709436 4.598694 42 H 7.139650 6.266664 8.283675 14.924781 7.149321 43 H 6.725909 6.112018 7.453351 14.709299 6.993317 44 H 3.260680 3.958117 4.089053 10.982970 4.117751 45 H 2.519289 4.186327 2.765974 9.227462 3.748317 46 H 5.644307 6.975036 2.990951 9.638831 6.676216 47 H 6.640193 7.930156 3.470088 10.544166 7.749321 48 H 6.089313 6.953962 4.179878 11.327720 6.994901 11 12 13 14 15 11 C 0.000000 12 C 2.524565 0.000000 13 C 3.388768 1.554223 0.000000 14 C 4.798777 2.544559 1.566221 0.000000 15 C 5.898196 3.919106 2.563772 1.534438 0.000000 16 C 5.452666 2.969487 2.522874 1.504266 2.481318 17 C 7.212932 4.789296 4.818569 3.915603 4.673143 18 C 6.675768 4.387631 4.271682 3.671104 4.347228 19 C 10.383886 8.973929 8.931726 8.921168 9.263581 20 C 7.392175 5.369034 5.284860 4.934025 5.478672 21 C 8.379489 6.411730 6.530158 6.146769 6.769551 22 C 9.260303 7.492304 7.597159 7.345125 7.885390 23 C 9.265076 7.684522 7.632055 7.544231 7.934374 24 C 8.381327 6.840551 6.600805 6.599562 6.872620 25 C 7.403738 5.641599 5.345209 5.237464 5.562318 26 C 3.317135 2.518118 1.524993 2.537912 2.998431 27 C 3.741887 3.586785 2.534302 3.622929 3.665011 28 C 4.408547 4.728596 3.809564 4.770507 4.656855 29 C 4.714801 5.088783 4.354173 5.125964 5.095360 30 C 4.378861 4.399514 3.851638 4.424459 4.636265 31 C 3.683396 3.113874 2.564737 3.127735 3.616364 32 H 3.131471 4.458968 5.220925 6.634596 7.640522 33 H 1.081069 2.860234 3.594278 4.874964 5.921377 34 H 4.394288 2.661276 1.923746 2.476278 3.072547 35 H 4.912051 2.737924 2.169051 1.093480 2.154570 36 H 8.130964 5.747365 5.877871 4.951786 5.672251 37 H 8.619761 6.563943 6.821757 6.313121 7.047511 38 H 10.096163 8.353169 8.558793 8.276119 8.864132 39 H 8.632780 7.298039 6.942275 7.075436 7.214467 40 H 6.856768 5.154920 4.629079 4.613519 4.790563 41 H 4.029735 3.826516 2.725396 3.862852 3.818092 42 H 5.547664 6.136989 5.438046 6.176697 6.059000 43 H 5.024640 5.080453 4.701002 5.099553 5.348804 44 H 2.722201 1.091212 2.189401 2.814669 4.226143 45 H 3.300996 1.091336 2.177555 2.731171 4.177299 46 H 6.082141 4.225620 2.786890 2.169896 1.092406 47 H 6.849159 4.711692 3.515118 2.171809 1.093040 48 H 5.881393 4.241643 2.830940 2.174930 1.092708 16 17 18 19 20 16 C 0.000000 17 C 2.433321 0.000000 18 C 2.229695 1.371871 0.000000 19 C 7.740754 6.611449 5.699879 0.000000 20 C 3.597256 2.535838 1.469538 4.230436 0.000000 21 C 4.722830 3.029005 2.502969 3.717952 1.403073 22 C 5.979348 4.406671 3.774514 2.452439 2.424829 23 C 6.327855 5.207199 4.270653 1.429236 2.801201 24 C 5.545034 4.944346 3.764555 2.452854 2.425105 25 C 4.161400 3.763885 2.486768 3.718974 1.402459 26 C 3.865336 6.248178 5.757878 10.295889 6.765829 27 C 4.872882 7.237980 6.553768 10.527728 7.370428 28 C 6.127709 8.531068 7.906743 11.862535 8.750321 29 C 6.579259 8.992338 8.555217 12.914396 9.549922 30 C 5.874877 8.222852 7.968382 12.735884 9.099138 31 C 4.533496 6.861066 6.616157 11.495571 7.771082 32 H 6.766657 7.938119 7.054431 8.902622 7.150117 33 H 5.732907 7.627677 7.224645 11.299236 8.088719 34 H 2.431061 4.181524 3.166408 7.104315 3.778837 35 H 2.119283 4.263773 4.332874 9.803785 5.702936 36 H 3.492117 1.080562 2.215685 6.607512 2.940388 37 H 4.829217 2.742010 2.729825 4.583342 2.163138 38 H 6.866913 5.070021 4.648529 2.674750 3.408171 39 H 6.187050 5.883374 4.634018 2.675892 3.408471 40 H 3.783202 4.034592 2.687245 4.593216 2.152228 41 H 4.889330 7.133894 6.273799 9.762190 6.903709 42 H 7.643478 10.059035 9.631591 13.931794 10.620130 43 H 6.520704 8.784623 8.671305 13.631089 9.876851 44 H 3.383721 5.143320 5.012078 9.889189 6.133637 45 H 2.554146 3.924889 3.538964 8.136070 4.485791 46 H 2.767143 4.797978 4.189081 8.574510 5.085189 47 H 2.690779 4.482566 4.395142 9.433939 5.581217 48 H 3.436310 5.707173 5.403769 10.242322 6.526813 21 22 23 24 25 21 C 0.000000 22 C 1.385203 0.000000 23 C 2.411816 1.402741 0.000000 24 C 2.790074 2.427806 1.401745 0.000000 25 C 2.415414 2.790016 2.411793 1.386223 0.000000 26 C 8.038708 9.080448 9.035665 7.927234 6.716378 27 C 8.702537 9.610726 9.366153 8.144283 7.059328 28 C 10.085833 10.994170 10.725087 9.481186 8.420638 29 C 10.849303 11.857317 11.714449 10.524977 9.383036 30 C 10.333155 11.441165 11.461187 10.366248 9.135302 31 C 8.979323 10.111176 10.192694 9.150226 7.887618 32 H 7.922811 8.373477 8.107657 7.346613 6.837497 33 H 9.103545 10.068835 10.130480 9.229348 8.171977 34 H 5.108964 6.003736 5.850935 4.734187 3.541330 35 H 6.804334 8.074432 8.403727 7.546532 6.171366 36 H 2.932348 4.252801 5.275532 5.288161 4.291225 37 H 1.085076 2.133079 3.389864 3.874911 3.403885 38 H 2.147336 1.084662 2.159171 3.410175 3.874649 39 H 3.874844 3.410468 2.158383 1.084778 2.148391 40 H 3.397309 3.874184 3.395172 2.143039 1.084191 41 H 8.253286 9.046857 8.671149 7.397535 6.413878 42 H 11.926507 12.923483 12.751661 11.541545 10.421505 43 H 11.064670 12.224880 12.327787 11.278527 10.014892 44 H 7.098089 8.256947 8.570624 7.793884 6.557344 45 H 5.425987 6.527668 6.827928 6.109314 4.918582 46 H 6.442098 7.429287 7.308230 6.150775 4.920426 47 H 6.779026 7.935148 8.090048 7.124705 5.812735 48 H 7.832579 8.935468 8.935618 7.822561 6.540381 26 27 28 29 30 26 C 0.000000 27 C 1.395911 0.000000 28 C 2.410304 1.386701 0.000000 29 C 2.829280 2.430473 1.386428 0.000000 30 C 2.445868 2.787276 2.383030 1.391386 0.000000 31 C 1.396727 2.380961 2.724299 2.396730 1.385629 32 H 5.638281 5.629417 6.454803 7.218817 7.226485 33 H 3.163252 3.683965 4.097687 4.094871 3.621598 34 H 3.196219 3.611384 4.996522 5.879398 5.636228 35 H 2.765112 4.043005 5.001110 5.058355 4.105295 36 H 7.302314 8.314190 9.602142 10.032829 9.218689 37 H 8.341788 9.146902 10.517371 11.167267 10.526668 38 H 10.058664 10.634533 12.020275 12.854089 12.391834 39 H 8.150272 8.182505 9.465004 10.601114 10.584259 40 H 5.897489 6.123917 7.462370 8.473587 8.317792 41 H 2.147497 1.082750 2.148322 3.405875 3.869937 42 H 3.913246 3.406977 2.148860 1.084163 2.164793 43 H 3.413056 3.871190 3.380956 2.164689 1.084449 44 H 2.742013 3.991975 4.931935 4.989358 4.054720 45 H 3.462761 4.491334 5.717432 6.141308 5.436165 46 H 3.324130 3.653954 4.733637 5.438520 5.221748 47 H 4.007964 4.727080 5.638554 5.958999 5.404779 48 H 2.666615 3.192121 3.927455 4.234302 3.845799 31 32 33 34 35 31 C 0.000000 32 H 6.485872 0.000000 33 H 3.118428 4.162490 0.000000 34 H 4.435591 5.020115 4.971548 0.000000 35 H 2.833861 7.123859 4.783822 3.479599 0.000000 36 H 7.858927 8.741188 8.550630 5.223976 5.207011 37 H 9.149343 8.377482 9.278898 5.637146 6.817704 38 H 11.045728 9.127315 10.908406 7.027133 8.943013 39 H 9.445618 7.402260 9.505458 5.022531 8.084628 40 H 7.129656 6.475937 7.586005 2.757350 5.630161 41 H 3.369531 5.288569 4.240800 3.171407 4.523046 42 H 3.390734 8.002082 4.862034 6.933426 6.065332 43 H 2.136356 8.015595 4.126205 6.557514 4.577486 44 H 2.809097 5.155182 2.682094 3.643058 2.561363 45 H 4.107629 4.597736 3.789298 2.556657 3.021123 46 H 4.247834 7.419810 6.259221 2.651602 3.062893 47 H 4.427761 8.597278 6.840044 3.881777 2.513497 48 H 3.064320 7.889433 5.745013 3.746688 2.475770 36 37 38 39 40 36 H 0.000000 37 H 2.312879 0.000000 38 H 4.712848 2.457190 0.000000 39 H 6.302131 4.959649 4.305822 0.000000 40 H 4.763121 4.300682 4.958828 2.472910 0.000000 41 H 8.210930 8.808426 10.092377 7.334099 5.433724 42 H 11.095614 12.250377 13.925598 11.576194 9.491761 43 H 9.731311 11.175094 13.144386 11.548670 9.238917 44 H 6.034494 7.109510 9.064454 8.308949 6.115156 45 H 4.830490 5.527191 7.346011 6.681118 4.607136 46 H 5.808968 6.878080 8.454571 6.377213 4.041228 47 H 5.372693 6.965360 8.864418 7.543102 5.155832 48 H 6.703283 8.112592 9.924792 8.087691 5.702720 41 42 43 44 45 41 H 0.000000 42 H 4.291289 0.000000 43 H 4.953930 2.522943 0.000000 44 H 4.477062 5.989583 4.533647 0.000000 45 H 4.567109 7.200579 6.087148 1.772236 0.000000 46 H 3.494834 6.393032 6.056474 4.767274 4.408127 47 H 4.896584 6.872470 5.984037 4.909719 4.823197 48 H 3.556775 5.130748 4.542093 4.415795 4.737552 46 47 48 46 H 0.000000 47 H 1.775401 0.000000 48 H 1.774650 1.771091 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2295883 0.0722156 0.0655257 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2348944151 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-53453.chk" B after Tr= 0.000026 0.000007 -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= 40649283. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2039. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2421 615. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 2039. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2210 1155. Error on total polarization charges = 0.00935 SCF Done: E(RAPF) = -1794.20712089 A.U. after 4 cycles NFock= 4 Conv=0.39D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000059 0.000000204 0.000000075 2 9 0.000000254 0.000000822 0.000000458 3 9 -0.000000022 0.000000689 0.000000102 4 8 -0.000000018 0.000000060 -0.000000040 5 7 0.000000313 -0.000000172 0.000000597 6 7 0.000000293 -0.000000289 0.000000403 7 7 0.000000724 -0.000000230 0.000000769 8 7 -0.000000007 -0.000000094 -0.000000245 9 7 -0.000000430 -0.000001668 -0.000000848 10 6 0.000000440 -0.000000312 0.000000389 11 6 0.000000492 0.000000052 0.000000578 12 6 0.000000320 0.000000219 0.000000328 13 6 0.000000036 0.000000212 0.000000153 14 6 -0.000000046 0.000000378 -0.000000004 15 6 -0.000000300 0.000000647 -0.000000201 16 6 -0.000000244 0.000000227 -0.000000050 17 6 -0.000000165 -0.000000084 -0.000000181 18 6 -0.000000199 -0.000000221 -0.000000201 19 6 -0.000000468 -0.000001346 -0.000000834 20 6 -0.000000205 -0.000000537 -0.000000442 21 6 -0.000000194 -0.000000789 -0.000000301 22 6 -0.000000268 -0.000001048 -0.000000497 23 6 -0.000000256 -0.000001172 -0.000000598 24 6 -0.000000330 -0.000000917 -0.000000552 25 6 -0.000000296 -0.000000585 -0.000000523 26 6 0.000000091 0.000000537 0.000000179 27 6 0.000000011 0.000000489 0.000000141 28 6 0.000000025 0.000000764 0.000000107 29 6 0.000000151 0.000000950 0.000000387 30 6 0.000000197 0.000000986 0.000000510 31 6 0.000000182 0.000000780 0.000000291 32 1 0.000000460 -0.000000651 0.000000503 33 1 0.000000498 0.000000310 0.000000688 34 1 -0.000000077 -0.000000049 -0.000000115 35 1 0.000000059 0.000000602 0.000000162 36 1 -0.000000148 -0.000000180 -0.000000204 37 1 -0.000000108 -0.000000737 -0.000000269 38 1 -0.000000238 -0.000001212 -0.000000515 39 1 -0.000000423 -0.000000957 -0.000000728 40 1 -0.000000295 -0.000000469 -0.000000481 41 1 -0.000000061 0.000000303 0.000000011 42 1 0.000000157 0.000001141 0.000000406 43 1 0.000000292 0.000001185 0.000000570 44 1 0.000000355 0.000000291 0.000000548 45 1 0.000000249 -0.000000041 0.000000277 46 1 -0.000000311 0.000000440 -0.000000332 47 1 -0.000000313 0.000000695 -0.000000303 48 1 -0.000000236 0.000000777 -0.000000168 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001668 RMS 0.000000497 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 0.000000033 Search for a local minimum. Step number 64 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 64 DE= -7.73D-12 DEPred=-1.64D-11 R= 4.71D-01 Trust test= 4.71D-01 RLast= 9.90D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 0 -1 -1 0 0 0 -1 ITU= 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 0 0 -1 0 ITU= 0 -1 0 0 0 0 0 0 0 0 0 1 0 0 1 1 -1 1 -1 1 ITU= -1 -1 1 0 Eigenvalues --- 0.00212 0.00253 0.00307 0.00390 0.00516 Eigenvalues --- 0.00801 0.00941 0.01266 0.01441 0.01634 Eigenvalues --- 0.01794 0.01921 0.02047 0.02067 0.02079 Eigenvalues --- 0.02129 0.02141 0.02154 0.02175 0.02185 Eigenvalues --- 0.02194 0.02202 0.02212 0.02229 0.02233 Eigenvalues --- 0.02251 0.02255 0.02276 0.02301 0.02411 Eigenvalues --- 0.02459 0.02492 0.03117 0.04566 0.04691 Eigenvalues --- 0.04888 0.05092 0.05481 0.05554 0.05581 Eigenvalues --- 0.05843 0.06026 0.06125 0.06664 0.07229 Eigenvalues --- 0.07379 0.08470 0.08583 0.09855 0.12566 Eigenvalues --- 0.15072 0.15500 0.15765 0.15920 0.15945 Eigenvalues --- 0.15995 0.16001 0.16002 0.16009 0.16019 Eigenvalues --- 0.16020 0.16129 0.16160 0.16877 0.18489 Eigenvalues --- 0.19045 0.19250 0.20655 0.21986 0.22036 Eigenvalues --- 0.22139 0.22784 0.22975 0.23360 0.23750 Eigenvalues --- 0.23974 0.24556 0.24678 0.24803 0.24968 Eigenvalues --- 0.25063 0.25142 0.25821 0.26221 0.26591 Eigenvalues --- 0.27207 0.28264 0.29381 0.29613 0.30961 Eigenvalues --- 0.32095 0.33584 0.34449 0.34485 0.34527 Eigenvalues --- 0.34617 0.34686 0.34813 0.34911 0.35347 Eigenvalues --- 0.35415 0.35439 0.35460 0.35495 0.35552 Eigenvalues --- 0.35690 0.35971 0.35997 0.36403 0.36891 Eigenvalues --- 0.39439 0.40706 0.41074 0.41925 0.42320 Eigenvalues --- 0.42856 0.43908 0.45328 0.45543 0.46552 Eigenvalues --- 0.46751 0.46809 0.46974 0.47476 0.47530 Eigenvalues --- 0.47953 0.48473 0.49183 0.51148 0.51402 Eigenvalues --- 0.52253 0.53697 0.54087 0.56133 0.59202 Eigenvalues --- 0.64080 0.67605 1.26339 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 64 63 62 61 60 59 58 57 56 55 RFO step: Lambda=-2.01733273D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.11769082D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002129 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28399 -0.00000 0.00000 -0.00000 -0.00000 3.28399 R2 3.24078 -0.00000 0.00000 -0.00000 -0.00000 3.24078 R3 2.56040 -0.00000 0.00000 -0.00000 -0.00000 2.56039 R4 2.54003 0.00000 0.00000 -0.00000 -0.00000 2.54003 R5 2.65202 0.00000 0.00000 0.00000 0.00000 2.65202 R6 1.84701 -0.00000 0.00000 -0.00000 -0.00000 1.84701 R7 2.55187 -0.00000 0.00000 -0.00000 -0.00000 2.55187 R8 2.54375 0.00000 0.00000 0.00000 0.00000 2.54375 R9 2.73198 -0.00000 0.00000 0.00000 0.00000 2.73198 R10 2.49770 0.00000 0.00000 0.00000 0.00000 2.49770 R11 2.56659 -0.00000 0.00000 -0.00000 -0.00000 2.56659 R12 2.49785 0.00000 0.00000 0.00000 0.00000 2.49785 R13 2.46561 0.00000 0.00000 0.00000 0.00000 2.46561 R14 2.60519 0.00000 0.00000 0.00000 0.00000 2.60519 R15 2.19787 0.00000 0.00000 0.00000 0.00000 2.19787 R16 2.04441 -0.00000 0.00000 -0.00000 -0.00000 2.04441 R17 2.04293 0.00000 0.00000 0.00000 0.00000 2.04293 R18 2.93706 0.00000 0.00000 0.00000 0.00000 2.93706 R19 2.06209 -0.00000 0.00000 -0.00000 -0.00000 2.06209 R20 2.06233 -0.00000 0.00000 -0.00000 -0.00000 2.06233 R21 2.95973 0.00000 0.00000 -0.00000 -0.00000 2.95973 R22 2.88182 0.00000 0.00000 0.00000 0.00000 2.88182 R23 2.89967 -0.00000 0.00000 0.00000 0.00000 2.89967 R24 2.84265 0.00000 0.00000 0.00000 0.00000 2.84265 R25 2.06638 -0.00000 0.00000 -0.00000 -0.00000 2.06638 R26 2.06435 0.00000 0.00000 0.00000 0.00000 2.06435 R27 2.06555 -0.00000 0.00000 -0.00000 -0.00000 2.06555 R28 2.06492 0.00000 0.00000 -0.00000 -0.00000 2.06492 R29 2.59246 0.00000 0.00000 0.00000 0.00000 2.59246 R30 2.04197 -0.00000 0.00000 -0.00000 -0.00000 2.04197 R31 2.77702 0.00000 0.00000 0.00000 0.00000 2.77702 R32 2.70086 -0.00000 0.00000 -0.00000 -0.00000 2.70086 R33 2.65142 0.00000 0.00000 0.00000 0.00000 2.65142 R34 2.65026 0.00000 0.00000 0.00000 0.00000 2.65026 R35 2.61765 -0.00000 0.00000 -0.00000 -0.00000 2.61765 R36 2.05050 -0.00000 0.00000 -0.00000 -0.00000 2.05050 R37 2.65080 0.00000 0.00000 0.00000 0.00000 2.65080 R38 2.04971 -0.00000 0.00000 -0.00000 -0.00000 2.04971 R39 2.64891 -0.00000 0.00000 -0.00000 -0.00000 2.64891 R40 2.61958 0.00000 0.00000 0.00000 0.00000 2.61958 R41 2.04993 0.00000 0.00000 -0.00000 -0.00000 2.04993 R42 2.04882 -0.00000 0.00000 -0.00000 -0.00000 2.04882 R43 2.63789 -0.00000 0.00000 -0.00000 -0.00000 2.63789 R44 2.63943 0.00000 0.00000 -0.00000 -0.00000 2.63943 R45 2.62049 0.00000 0.00000 0.00000 0.00000 2.62049 R46 2.04610 0.00000 0.00000 0.00000 0.00000 2.04610 R47 2.61997 -0.00000 0.00000 -0.00000 -0.00000 2.61997 R48 2.62934 -0.00000 0.00000 0.00000 0.00000 2.62934 R49 2.04877 0.00000 0.00000 0.00000 0.00000 2.04877 R50 2.61846 -0.00000 0.00000 -0.00000 -0.00000 2.61846 R51 2.04931 -0.00000 0.00000 -0.00000 -0.00000 2.04931 A1 1.56409 0.00000 0.00000 0.00000 0.00000 1.56409 A2 1.85758 -0.00000 0.00000 -0.00000 -0.00000 1.85758 A3 1.91338 -0.00000 0.00000 -0.00000 -0.00000 1.91338 A4 2.11061 -0.00000 0.00000 -0.00000 -0.00000 2.11061 A5 2.25878 0.00000 0.00000 0.00000 0.00000 2.25878 A6 1.78733 0.00000 0.00000 0.00000 0.00000 1.78733 A7 1.78476 -0.00000 0.00000 0.00000 0.00000 1.78476 A8 1.96107 -0.00000 0.00000 0.00000 0.00000 1.96107 A9 2.01072 0.00000 0.00000 -0.00000 -0.00000 2.01072 A10 2.12132 -0.00000 0.00000 -0.00000 -0.00000 2.12132 A11 2.15113 -0.00000 0.00000 0.00000 0.00000 2.15113 A12 1.92858 -0.00000 0.00000 -0.00000 -0.00000 1.92858 A13 2.14607 0.00000 0.00000 0.00000 0.00000 2.14607 A14 2.20848 0.00000 0.00000 0.00000 0.00000 2.20848 A15 1.96939 -0.00000 0.00000 -0.00000 -0.00000 1.96939 A16 1.89858 0.00000 0.00000 0.00000 0.00000 1.89858 A17 1.85784 0.00000 0.00000 -0.00000 -0.00000 1.85784 A18 1.92835 0.00000 0.00000 0.00000 0.00000 1.92835 A19 1.91199 0.00000 0.00000 -0.00000 -0.00000 1.91199 A20 1.89515 -0.00000 0.00000 -0.00000 -0.00000 1.89515 A21 1.91794 -0.00000 0.00000 -0.00000 -0.00000 1.91794 A22 1.92584 -0.00000 0.00000 0.00000 0.00000 1.92584 A23 1.87165 0.00000 0.00000 -0.00000 -0.00000 1.87165 A24 1.90699 0.00000 0.00000 0.00000 0.00000 1.90699 A25 1.91502 -0.00000 0.00000 0.00000 0.00000 1.91502 A26 1.92623 -0.00000 0.00000 -0.00000 -0.00000 1.92623 A27 1.94689 -0.00000 0.00000 0.00000 0.00000 1.94689 A28 1.92833 0.00000 0.00000 0.00000 0.00000 1.92833 A29 1.88421 0.00000 0.00000 -0.00000 -0.00000 1.88421 A30 1.91082 -0.00000 0.00000 -0.00000 -0.00000 1.91082 A31 1.90224 0.00000 0.00000 0.00000 0.00000 1.90224 A32 1.89015 -0.00000 0.00000 -0.00000 -0.00000 1.89015 A33 1.92431 -0.00000 0.00000 -0.00000 -0.00000 1.92431 A34 1.92629 0.00000 0.00000 0.00000 0.00000 1.92629 A35 1.93095 0.00000 0.00000 0.00000 0.00000 1.93096 A36 1.89643 0.00000 0.00000 -0.00000 -0.00000 1.89643 A37 1.89567 -0.00000 0.00000 0.00000 0.00000 1.89567 A38 1.88930 -0.00000 0.00000 -0.00000 -0.00000 1.88930 A39 1.98177 -0.00000 0.00000 -0.00000 -0.00000 1.98177 A40 2.14274 0.00000 0.00000 -0.00000 -0.00000 2.14274 A41 2.15838 -0.00000 0.00000 0.00000 0.00000 2.15838 A42 1.92822 -0.00000 0.00000 0.00000 0.00000 1.92822 A43 2.10590 -0.00000 0.00000 -0.00000 -0.00000 2.10590 A44 2.24879 0.00000 0.00000 0.00000 0.00000 2.24879 A45 1.98955 0.00000 0.00000 -0.00000 -0.00000 1.98955 A46 2.08860 -0.00000 0.00000 -0.00000 -0.00000 2.08860 A47 2.20493 0.00000 0.00000 0.00000 0.00000 2.20493 A48 2.11548 0.00000 0.00000 0.00000 0.00000 2.11548 A49 2.09345 0.00000 0.00000 0.00000 0.00000 2.09345 A50 2.07426 -0.00000 0.00000 -0.00000 -0.00000 2.07426 A51 2.10897 0.00000 0.00000 0.00000 0.00000 2.10897 A52 2.09847 0.00000 0.00000 0.00000 0.00000 2.09847 A53 2.07560 -0.00000 0.00000 -0.00000 -0.00000 2.07560 A54 2.09063 0.00000 0.00000 0.00000 0.00000 2.09063 A55 2.09951 -0.00000 0.00000 -0.00000 -0.00000 2.09951 A56 2.09301 0.00000 0.00000 0.00000 0.00000 2.09301 A57 2.09417 -0.00000 0.00000 -0.00000 -0.00000 2.09417 A58 2.09597 -0.00000 0.00000 0.00000 0.00000 2.09597 A59 2.09304 0.00000 0.00000 -0.00000 -0.00000 2.09304 A60 2.09057 0.00000 0.00000 0.00000 0.00000 2.09057 A61 2.09303 0.00000 0.00000 0.00000 0.00000 2.09303 A62 2.09958 -0.00000 0.00000 -0.00000 -0.00000 2.09958 A63 2.10886 -0.00000 0.00000 0.00000 0.00000 2.10886 A64 2.08274 0.00000 0.00000 0.00000 0.00000 2.08274 A65 2.09156 -0.00000 0.00000 -0.00000 -0.00000 2.09156 A66 2.09976 -0.00000 0.00000 -0.00000 -0.00000 2.09976 A67 2.14152 0.00000 0.00000 0.00000 0.00000 2.14152 A68 2.04182 -0.00000 0.00000 0.00000 0.00000 2.04182 A69 2.09510 0.00000 0.00000 0.00000 0.00000 2.09510 A70 2.08655 -0.00000 0.00000 -0.00000 -0.00000 2.08655 A71 2.10154 0.00000 0.00000 0.00000 0.00000 2.10154 A72 2.07013 -0.00000 0.00000 -0.00000 -0.00000 2.07013 A73 2.07623 0.00000 0.00000 0.00000 0.00000 2.07623 A74 2.13682 -0.00000 0.00000 -0.00000 -0.00000 2.13682 A75 2.06226 0.00000 0.00000 0.00000 0.00000 2.06226 A76 2.10090 -0.00000 0.00000 0.00000 0.00000 2.10090 A77 2.12003 -0.00000 0.00000 -0.00000 -0.00000 2.12003 A78 2.08259 0.00000 0.00000 0.00000 0.00000 2.08259 A79 2.11945 -0.00000 0.00000 -0.00000 -0.00000 2.11945 A80 2.08114 0.00000 0.00000 0.00000 0.00000 2.08114 A81 2.08334 0.00000 0.00000 -0.00000 -0.00000 2.08334 A82 2.05206 -0.00000 0.00000 0.00000 0.00000 2.05206 A83 2.14778 0.00000 0.00000 -0.00000 -0.00000 2.14778 A84 3.14103 -0.00000 0.00000 -0.00000 -0.00000 3.14103 A85 3.14245 0.00000 0.00000 0.00000 0.00000 3.14245 D1 0.00082 -0.00000 0.00000 -0.00000 -0.00000 0.00082 D2 3.11687 -0.00000 0.00000 -0.00000 -0.00000 3.11686 D3 0.00676 0.00000 0.00000 0.00000 0.00000 0.00676 D4 -3.11186 0.00000 0.00000 -0.00000 -0.00000 -3.11186 D5 1.27052 0.00000 0.00000 0.00000 0.00000 1.27053 D6 -0.83348 -0.00000 0.00000 0.00000 0.00000 -0.83348 D7 -2.93207 0.00000 0.00000 0.00000 0.00000 -2.93207 D8 0.00187 -0.00000 0.00000 0.00000 0.00000 0.00187 D9 3.11518 -0.00000 0.00000 -0.00000 -0.00000 3.11518 D10 -0.00285 0.00000 0.00000 -0.00000 -0.00000 -0.00285 D11 -3.13384 0.00000 0.00000 -0.00000 -0.00000 -3.13384 D12 -3.11304 0.00000 0.00000 0.00000 0.00000 -3.11304 D13 0.03915 0.00000 0.00000 0.00000 0.00000 0.03915 D14 -1.56341 -0.00000 0.00000 -0.00001 -0.00001 -1.56342 D15 2.57341 -0.00000 0.00000 -0.00002 -0.00002 2.57339 D16 0.53432 -0.00000 0.00000 -0.00002 -0.00002 0.53430 D17 1.54371 -0.00000 0.00000 -0.00002 -0.00002 1.54369 D18 -0.60266 -0.00000 0.00000 -0.00002 -0.00002 -0.60268 D19 -2.64175 -0.00000 0.00000 -0.00002 -0.00002 -2.64177 D20 -0.00034 0.00000 0.00000 -0.00000 -0.00000 -0.00034 D21 3.13368 0.00000 0.00000 -0.00000 -0.00000 3.13367 D22 -0.00129 0.00000 0.00000 0.00000 0.00000 -0.00129 D23 -3.13516 0.00000 0.00000 -0.00000 -0.00000 -3.13516 D24 0.00243 -0.00000 0.00000 0.00000 0.00000 0.00243 D25 3.13295 0.00000 0.00000 -0.00000 -0.00000 3.13295 D26 -0.00822 0.00000 0.00000 0.00000 0.00000 -0.00822 D27 -3.12400 0.00000 0.00000 0.00000 0.00000 -3.12400 D28 0.01375 0.00000 0.00000 -0.00000 -0.00000 0.01375 D29 3.14111 -0.00000 0.00000 0.00000 0.00000 3.14111 D30 0.92107 -0.00000 0.00000 -0.00001 -0.00001 0.92107 D31 3.03643 -0.00000 0.00000 -0.00001 -0.00001 3.03642 D32 -1.13276 -0.00000 0.00000 -0.00001 -0.00001 -1.13276 D33 3.05077 -0.00000 0.00000 -0.00000 -0.00000 3.05077 D34 -1.11706 -0.00000 0.00000 -0.00000 -0.00000 -1.11706 D35 0.99694 -0.00000 0.00000 -0.00000 -0.00000 0.99694 D36 -1.14529 -0.00000 0.00000 -0.00000 -0.00000 -1.14529 D37 0.97006 -0.00000 0.00000 -0.00000 -0.00000 0.97006 D38 3.08407 0.00000 0.00000 -0.00000 -0.00000 3.08406 D39 -1.05488 0.00000 0.00000 -0.00000 -0.00000 -1.05489 D40 1.07487 -0.00000 0.00000 -0.00000 -0.00000 1.07487 D41 3.13880 0.00000 0.00000 -0.00000 -0.00000 3.13880 D42 3.11775 -0.00000 0.00000 -0.00000 -0.00000 3.11775 D43 -1.03568 -0.00000 0.00000 -0.00000 -0.00000 -1.03568 D44 1.02825 0.00000 0.00000 -0.00000 -0.00000 1.02825 D45 1.01057 -0.00000 0.00000 -0.00000 -0.00000 1.01057 D46 3.14033 -0.00000 0.00000 -0.00000 -0.00000 3.14032 D47 -1.07892 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3.14057 0.00000 0.00000 -0.00000 -0.00000 3.14057 D85 0.00632 0.00000 0.00000 -0.00000 -0.00000 0.00632 D86 3.13841 0.00000 0.00000 0.00000 0.00000 3.13841 D87 -3.11651 -0.00000 0.00000 -0.00000 -0.00000 -3.11651 D88 0.01558 -0.00000 0.00000 -0.00000 -0.00000 0.01558 D89 3.13927 -0.00000 0.00000 -0.00000 -0.00000 3.13927 D90 0.00104 -0.00000 0.00000 -0.00000 -0.00000 0.00104 D91 0.00714 -0.00000 0.00000 -0.00000 -0.00000 0.00714 D92 -3.13109 -0.00000 0.00000 -0.00000 -0.00000 -3.13109 D93 3.14085 -0.00000 0.00000 0.00000 0.00000 3.14085 D94 0.00279 -0.00000 0.00000 -0.00000 -0.00000 0.00279 D95 -0.00411 -0.00000 0.00000 0.00000 0.00000 -0.00411 D96 3.14101 -0.00000 0.00000 0.00000 0.00000 3.14101 D97 -0.00013 0.00000 0.00000 0.00000 0.00000 -0.00013 D98 -3.13335 -0.00000 0.00000 0.00000 0.00000 -3.13335 D99 3.13792 0.00000 0.00000 0.00000 0.00000 3.13792 D100 0.00470 -0.00000 0.00000 0.00000 0.00000 0.00470 D101 -3.12829 -0.00000 0.00000 0.00000 0.00000 -3.12829 D102 0.01275 -0.00000 0.00000 0.00000 0.00000 0.01275 D103 0.00008 0.00000 0.00000 0.00000 0.00000 0.00008 D104 3.14111 0.00000 0.00000 0.00000 0.00000 3.14111 D105 -0.01083 0.00000 0.00000 -0.00000 -0.00000 -0.01083 D106 3.12856 -0.00000 0.00000 -0.00000 -0.00000 3.12856 D107 -3.13885 0.00000 0.00000 -0.00000 -0.00000 -3.13886 D108 0.00054 -0.00000 0.00000 -0.00000 -0.00000 0.00054 D109 3.14109 0.00000 0.00000 0.00000 0.00000 3.14109 D110 -0.00063 0.00000 0.00000 -0.00000 -0.00000 -0.00063 D111 0.00006 -0.00000 0.00000 0.00000 0.00000 0.00006 D112 3.14153 -0.00000 0.00000 0.00000 0.00000 3.14153 D113 -3.14116 -0.00000 0.00000 -0.00000 -0.00000 -3.14116 D114 0.00016 -0.00000 0.00000 -0.00000 -0.00000 0.00016 D115 0.00055 -0.00000 0.00000 -0.00000 -0.00000 0.00055 D116 -3.14131 -0.00000 0.00000 -0.00000 -0.00000 -3.14131 D117 0.00006 -0.00000 0.00000 -0.00000 -0.00000 0.00006 D118 -3.14080 -0.00000 0.00000 0.00000 0.00000 -3.14080 D119 -3.14126 -0.00000 0.00000 0.00000 0.00000 -3.14126 D120 0.00106 -0.00000 0.00000 0.00000 0.00000 0.00106 D121 3.13882 -0.00000 0.00000 0.00000 0.00000 3.13882 D122 -0.00061 0.00000 0.00000 0.00000 0.00000 -0.00061 D123 -0.00349 -0.00000 0.00000 0.00000 0.00000 -0.00349 D124 3.14026 0.00000 0.00000 0.00000 0.00000 3.14026 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000128 0.000006 NO RMS Displacement 0.000021 0.000004 NO Predicted change in Energy=-8.976856D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965005 7.977806 6.696179 2 9 0 -2.000555 10.814036 2.790447 3 9 0 2.384587 9.355871 -0.047434 4 8 0 1.084286 8.430111 4.473324 5 7 0 1.112236 11.209731 5.093614 6 7 0 2.117106 10.937281 5.953594 7 7 0 2.694608 12.634663 4.573019 8 7 0 -0.488044 7.380432 6.491700 9 7 0 3.764725 4.202467 11.976111 10 6 0 3.038855 11.816498 5.601006 11 6 0 1.474428 12.219239 4.280172 12 6 0 -0.110568 10.438703 5.111382 13 6 0 -0.053999 9.196428 4.179093 14 6 0 -1.351652 8.342119 4.377333 15 6 0 -1.365908 7.116380 3.454370 16 6 0 -1.473551 7.894173 5.808173 17 6 0 -2.183210 7.277920 8.052647 18 6 0 -0.863214 7.031637 7.771603 19 6 0 2.980869 4.684904 11.265097 20 6 0 0.124511 6.436285 8.682370 21 6 0 -0.109846 6.366554 10.063973 22 6 0 0.820457 5.791093 10.913778 23 6 0 2.016713 5.277021 10.391876 24 6 0 2.266433 5.348601 9.014412 25 6 0 1.326450 5.923446 8.173224 26 6 0 0.067772 9.647530 2.727444 27 6 0 1.184454 9.289981 1.969983 28 6 0 1.297009 9.716445 0.655297 29 6 0 0.330563 10.498856 0.042112 30 6 0 -0.788113 10.862854 0.785096 31 6 0 -0.898401 10.436320 2.098821 32 1 0 3.991813 11.872389 6.110083 33 1 0 0.826394 12.616662 3.511525 34 1 0 0.907645 7.989448 5.327673 35 1 0 -2.211412 8.975231 4.141369 36 1 0 -2.733404 7.070022 8.959113 37 1 0 -1.019843 6.780938 10.485377 38 1 0 0.631560 5.744498 11.980849 39 1 0 3.191775 4.951542 8.610889 40 1 0 1.515271 5.972375 7.106723 41 1 0 1.959304 8.679499 2.416375 42 1 0 0.452549 10.813415 -0.988218 43 1 0 -1.576570 11.472910 0.358251 44 1 0 -0.940309 11.089429 4.830617 45 1 0 -0.256498 10.114579 6.143206 46 1 0 -0.483926 6.497377 3.634079 47 1 0 -2.259253 6.513444 3.636412 48 1 0 -1.368447 7.423870 2.405821 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.922308 0.000000 3 F 8.717427 5.423033 0.000000 4 O 4.641381 4.246342 4.794275 0.000000 5 N 5.444029 3.892380 5.611244 2.848128 0.000000 6 N 5.927713 5.193826 6.211662 3.089307 1.350393 7 N 7.630554 5.341985 5.674080 4.503481 2.192111 8 N 2.556170 5.270352 7.410442 2.765481 4.379392 9 N 9.349873 12.701486 13.154011 9.019398 10.173801 10 C 7.209805 5.856606 6.195775 4.069352 2.082660 11 C 6.598137 4.033532 5.268344 3.814055 1.346097 12 C 4.088448 3.016565 5.831956 2.422651 1.445700 13 C 4.036672 2.886880 4.882178 1.403391 2.499969 14 C 2.848277 3.008265 5.879264 2.439416 3.847987 15 C 3.715978 3.810018 5.598586 2.961014 5.058047 16 C 1.737810 4.232021 7.163095 2.934549 4.264952 17 C 1.714949 6.342574 9.528587 4.981529 5.922414 18 C 2.543481 6.357044 8.779956 4.077638 5.341395 19 C 8.189727 11.584496 12.253442 7.984471 9.173460 20 C 3.983259 7.641687 9.478470 4.755268 6.053145 21 C 4.700011 8.732644 10.835071 6.077793 7.046582 22 C 6.074502 9.958744 11.631953 6.965161 7.957455 23 C 6.765347 10.226373 11.213899 6.770572 8.005417 24 C 6.297211 9.317506 9.909048 5.613791 7.145466 25 C 4.981831 7.997570 8.971087 4.475630 6.121658 26 C 5.266552 2.375434 3.626658 2.358708 3.021612 27 C 6.424698 3.624940 2.348326 2.648797 3.667114 28 C 7.594728 4.078909 1.344125 4.034506 4.686438 29 C 7.841752 3.617567 2.352329 4.948075 5.160817 30 C 6.928439 2.343892 3.609727 4.798660 4.721756 31 C 5.608106 1.354903 4.068389 3.687029 3.689121 32 H 7.994285 6.931708 6.843322 4.793952 3.124786 33 H 6.784963 3.429440 5.072171 4.303345 2.136391 34 H 4.107355 4.782619 5.739360 0.977393 3.235253 35 H 2.844260 2.291431 6.230102 3.356930 4.116600 36 H 2.449199 7.253079 10.608338 6.045403 6.846037 37 H 4.424270 8.742976 11.364882 6.579658 7.295963 38 H 6.771313 10.820894 12.680485 7.986263 8.805329 39 H 7.122522 9.757391 9.747627 5.801844 7.473997 40 H 4.925766 7.377870 7.961515 3.627810 5.625384 41 H 6.561853 4.514052 2.590116 2.249198 3.779843 42 H 8.875265 4.505112 2.596590 5.992301 6.130329 43 H 7.369724 2.555279 4.509679 5.768241 5.451844 44 H 4.154746 2.315655 6.152686 3.361341 2.072819 45 H 3.493936 3.843433 6.773108 2.724635 2.043143 46 H 4.209974 4.652464 5.472924 2.626610 5.185003 47 H 3.464768 4.390635 6.573840 3.943766 5.962004 48 H 4.611183 3.469975 4.882249 3.361991 5.264101 6 7 8 9 10 6 N 0.000000 7 N 2.262875 0.000000 8 N 4.441569 6.435647 0.000000 9 N 9.183848 11.271773 7.633104 0.000000 10 C 1.321727 1.358182 5.736813 9.957023 0.000000 11 C 2.203814 1.321808 5.670644 11.346435 2.086681 12 C 2.433194 3.602928 3.376505 10.051520 3.472307 13 C 3.300473 4.419444 2.972269 10.015777 4.295620 14 C 4.609962 5.902241 2.478147 10.052635 5.731077 15 C 5.742542 6.941946 3.172655 10.365054 6.789778 16 C 4.708978 6.432060 1.304747 8.894476 5.982420 17 C 6.024091 8.037141 2.306654 7.760793 7.340245 18 C 5.238465 7.367696 1.378609 6.862937 6.544657 19 C 8.249264 10.395409 6.487260 1.163064 9.107410 20 C 5.628109 7.868422 2.462858 5.393499 6.850904 21 C 6.538048 8.792311 3.732575 4.832375 7.715846 22 C 7.264157 9.515888 4.877802 3.510128 8.333807 23 C 7.193536 9.404974 5.090139 2.592299 8.170799 24 C 6.373715 8.543770 4.252006 3.511433 7.354024 25 C 5.539894 7.737814 2.871013 4.834140 6.654073 26 C 4.033766 4.385131 4.429253 11.351388 4.667881 27 C 4.410509 4.499251 5.185513 11.517951 4.796500 28 C 5.498632 5.081124 6.535057 12.831774 5.648388 29 C 6.191089 5.538908 7.210539 13.923302 6.322367 30 C 5.929520 5.442151 6.691983 13.795938 6.224798 31 C 4.919708 4.885088 5.366957 12.576427 5.447217 32 H 2.100819 2.150900 6.355503 9.658652 1.081856 33 H 3.232641 2.148794 6.166628 12.291529 3.146614 34 H 3.247197 5.033961 1.916718 8.167366 4.388972 35 H 5.086243 6.135699 3.322264 10.948821 6.145620 36 H 6.893205 8.925602 3.350541 7.716919 8.192978 37 H 6.903093 9.111489 4.073286 5.635857 8.104750 38 H 8.093184 10.325042 5.836141 3.492077 9.130533 39 H 6.636655 8.693786 4.891987 3.494869 7.497359 40 H 5.132465 7.224720 2.524707 5.648324 6.224328 41 H 4.199333 4.564549 4.928018 10.709431 4.598703 42 H 7.139668 6.266668 8.283675 14.924778 7.149338 43 H 6.725921 6.112029 7.453352 14.709298 6.993331 44 H 3.260677 3.958122 4.089058 10.982972 4.117751 45 H 2.519283 4.186327 2.765975 9.227463 3.748314 46 H 5.644313 6.975025 2.990953 9.638836 6.676214 47 H 6.640195 7.930151 3.470090 10.544170 7.749320 48 H 6.089321 6.953957 4.179880 11.327724 6.994905 11 12 13 14 15 11 C 0.000000 12 C 2.524565 0.000000 13 C 3.388760 1.554224 0.000000 14 C 4.798774 2.544560 1.566220 0.000000 15 C 5.898188 3.919107 2.563772 1.534438 0.000000 16 C 5.452666 2.969490 2.522874 1.504267 2.481317 17 C 7.212942 4.789305 4.818572 3.915603 4.673139 18 C 6.675768 4.387637 4.271683 3.671105 4.347227 19 C 10.383870 8.973929 8.931726 8.921169 9.263584 20 C 7.392171 5.369038 5.284861 4.934025 5.478673 21 C 8.379511 6.411752 6.530170 6.146773 6.769548 22 C 9.260318 7.492322 7.597168 7.345128 7.885388 23 C 9.265063 7.684523 7.632055 7.544232 7.934377 24 C 8.381287 6.840535 6.600795 6.599561 6.872628 25 C 7.403699 5.641582 5.345197 5.237461 5.562325 26 C 3.317127 2.518118 1.524993 2.537912 2.998429 27 C 3.741872 3.586785 2.534301 3.622928 3.665009 28 C 4.408534 4.728596 3.809564 4.770506 4.656852 29 C 4.714795 5.088783 4.354173 5.125964 5.095357 30 C 4.378861 4.399514 3.851638 4.424460 4.636263 31 C 3.683396 3.113874 2.564737 3.127736 3.616362 32 H 3.131471 4.458967 5.220928 6.634595 7.640524 33 H 1.081069 2.860235 3.594265 4.874960 5.921365 34 H 4.394273 2.661276 1.923745 2.476278 3.072549 35 H 4.912053 2.737923 2.169051 1.093480 2.154570 36 H 8.130976 5.747375 5.877874 4.951785 5.672247 37 H 8.619807 6.563981 6.821778 6.313128 7.047506 38 H 10.096194 8.353196 8.558808 8.276124 8.864128 39 H 8.632718 7.298010 6.942256 7.075432 7.214477 40 H 6.856703 5.154884 4.629054 4.613513 4.790576 41 H 4.029715 3.826517 2.725395 3.862850 3.818090 42 H 5.547658 6.136989 5.438046 6.176697 6.058997 43 H 5.024645 5.080452 4.701003 5.099555 5.348802 44 H 2.722208 1.091211 2.189402 2.814672 4.226145 45 H 3.300999 1.091336 2.177555 2.731169 4.177299 46 H 6.082129 4.225621 2.786889 2.169896 1.092406 47 H 6.849153 4.711693 3.515118 2.171809 1.093040 48 H 5.881385 4.241643 2.830941 2.174930 1.092708 16 17 18 19 20 16 C 0.000000 17 C 2.433321 0.000000 18 C 2.229695 1.371871 0.000000 19 C 7.740755 6.611450 5.699879 0.000000 20 C 3.597256 2.535839 1.469538 4.230436 0.000000 21 C 4.722833 3.029003 2.502970 3.717951 1.403073 22 C 5.979350 4.406670 3.774515 2.452439 2.424829 23 C 6.327856 5.207201 4.270654 1.429236 2.801202 24 C 5.545033 4.944349 3.764555 2.452854 2.425106 25 C 4.161399 3.763888 2.486768 3.718974 1.402459 26 C 3.865336 6.248181 5.757879 10.295887 6.765829 27 C 4.872881 7.237980 6.553767 10.527724 7.370427 28 C 6.127708 8.531068 7.906742 11.862531 8.750320 29 C 6.579260 8.992339 8.555218 12.914393 9.549921 30 C 5.874878 8.222855 7.968384 12.735883 9.099139 31 C 4.533497 6.861070 6.616159 11.495570 7.771084 32 H 6.766650 7.938111 7.054418 8.902590 7.150099 33 H 5.732909 7.627692 7.224649 11.299223 8.088717 34 H 2.431060 4.181524 3.166408 7.104313 3.778836 35 H 2.119283 4.263773 4.332874 9.803785 5.702936 36 H 3.492116 1.080562 2.215685 6.607516 2.940389 37 H 4.829222 2.742004 2.729826 4.583341 2.163138 38 H 6.866915 5.070018 4.648529 2.674750 3.408171 39 H 6.187048 5.883378 4.634019 2.675892 3.408471 40 H 3.783199 4.034598 2.687246 4.593216 2.152228 41 H 4.889327 7.133892 6.273797 9.762185 6.903706 42 H 7.643479 10.059036 9.631592 13.931790 10.620130 43 H 6.520707 8.784628 8.671308 13.631088 9.876853 44 H 3.383728 5.143334 5.012087 9.889191 6.133644 45 H 2.554147 3.924898 3.538971 8.136072 4.485796 46 H 2.767143 4.797975 4.189081 8.574515 5.085191 47 H 2.690778 4.482560 4.395140 9.433943 5.581217 48 H 3.436310 5.707169 5.403769 10.242326 6.526814 21 22 23 24 25 21 C 0.000000 22 C 1.385203 0.000000 23 C 2.411816 1.402741 0.000000 24 C 2.790073 2.427806 1.401745 0.000000 25 C 2.415414 2.790016 2.411793 1.386223 0.000000 26 C 8.038719 9.080457 9.035664 7.927223 6.716366 27 C 8.702546 9.610733 9.366150 8.144270 7.059314 28 C 10.085841 10.994177 10.725084 9.481173 8.420625 29 C 10.849312 11.857325 11.714447 10.524965 9.383024 30 C 10.333166 11.441174 11.461186 10.366238 9.135292 31 C 8.979335 10.111186 10.192694 9.150216 7.887608 32 H 7.922820 8.373479 8.107628 7.346555 6.837443 33 H 9.103570 10.068853 10.130470 9.229312 8.171942 34 H 5.108974 6.003744 5.850935 4.734176 3.541316 35 H 6.804338 8.074435 8.403728 7.546529 6.171363 36 H 2.932344 4.252800 5.275536 5.288168 4.291232 37 H 1.085076 2.133078 3.389864 3.874911 3.403885 38 H 2.147335 1.084662 2.159171 3.410175 3.874649 39 H 3.874843 3.410468 2.158383 1.084778 2.148391 40 H 3.397309 3.874183 3.395171 2.143039 1.084191 41 H 8.253293 9.046863 8.671145 7.397520 6.413863 42 H 11.926516 12.923490 12.751659 11.541533 10.421493 43 H 11.064682 12.224890 12.327787 11.278518 10.014882 44 H 7.098114 8.256967 8.570627 7.793872 6.557331 45 H 5.426013 6.527689 6.827931 6.109300 4.918565 46 H 6.442095 7.429285 7.308234 6.150784 4.920436 47 H 6.779017 7.935141 8.090051 7.124717 5.812747 48 H 7.832578 8.935468 8.935621 7.822568 6.540388 26 27 28 29 30 26 C 0.000000 27 C 1.395911 0.000000 28 C 2.410304 1.386701 0.000000 29 C 2.829280 2.430473 1.386428 0.000000 30 C 2.445868 2.787276 2.383030 1.391386 0.000000 31 C 1.396727 2.380961 2.724299 2.396730 1.385629 32 H 5.638292 5.629433 6.454824 7.218838 7.226502 33 H 3.163232 3.683933 4.097655 4.094847 3.621586 34 H 3.196218 3.611383 4.996521 5.879397 5.636228 35 H 2.765113 4.043005 5.001111 5.058357 4.105297 36 H 7.302316 8.314190 9.602142 10.032831 9.218692 37 H 8.341809 9.146920 10.517389 11.167287 10.526689 38 H 10.058678 10.634546 12.020287 12.854103 12.391849 39 H 8.150252 8.182482 9.464982 10.601093 10.584241 40 H 5.897465 6.123891 7.462345 8.473565 8.317772 41 H 2.147496 1.082750 2.148322 3.405875 3.869937 42 H 3.913246 3.406977 2.148860 1.084163 2.164793 43 H 3.413056 3.871190 3.380956 2.164689 1.084449 44 H 2.742013 3.991974 4.931934 4.989356 4.054719 45 H 3.462761 4.491335 5.717433 6.141307 5.436163 46 H 3.324127 3.653949 4.733632 5.438516 5.221745 47 H 4.007963 4.727078 5.638551 5.958997 5.404778 48 H 2.666614 3.192120 3.927454 4.234300 3.845796 31 32 33 34 35 31 C 0.000000 32 H 6.485885 0.000000 33 H 3.118420 4.162490 0.000000 34 H 4.435591 5.020108 4.971530 0.000000 35 H 2.833863 7.123858 4.783826 3.479599 0.000000 36 H 7.858931 8.741181 8.550649 5.223977 5.207010 37 H 9.149365 8.377515 9.278949 5.637164 6.817712 38 H 11.045743 9.127334 10.908439 7.027145 8.943018 39 H 9.445600 7.402176 9.505399 5.022512 8.084622 40 H 7.129635 6.475856 7.585945 2.757320 5.630154 41 H 3.369531 5.288584 4.240766 3.171405 4.523045 42 H 3.390734 8.002106 4.862011 6.933425 6.065334 43 H 2.136356 8.015612 4.126202 6.557514 4.577489 44 H 2.809096 5.155181 2.682105 3.643059 2.561366 45 H 4.107628 4.597731 3.789304 2.556658 3.021118 46 H 4.247832 7.419811 6.259202 2.651605 3.062893 47 H 4.427760 8.597277 6.840036 3.881778 2.513497 48 H 3.064318 7.889440 5.744998 3.746691 2.475770 36 37 38 39 40 36 H 0.000000 37 H 2.312865 0.000000 38 H 4.712843 2.457188 0.000000 39 H 6.302139 4.959649 4.305822 0.000000 40 H 4.763131 4.300683 4.958827 2.472909 0.000000 41 H 8.210928 8.808441 10.092388 7.334074 5.433696 42 H 11.095615 12.250396 13.925612 11.576173 9.491740 43 H 9.731316 11.175116 13.144402 11.548653 9.238898 44 H 6.034508 7.109552 9.064484 8.308924 6.115126 45 H 4.830499 5.527233 7.346041 6.681092 4.607101 46 H 5.808963 6.878074 8.454567 6.377227 4.041247 47 H 5.372685 6.965344 8.864407 7.543121 5.155856 48 H 6.703278 8.112589 9.924790 8.087700 5.702731 41 42 43 44 45 41 H 0.000000 42 H 4.291289 0.000000 43 H 4.953930 2.522943 0.000000 44 H 4.477062 5.989581 4.533646 0.000000 45 H 4.567111 7.200579 6.087147 1.772236 0.000000 46 H 3.494830 6.393028 6.056471 4.767277 4.408128 47 H 4.896582 6.872469 5.984037 4.909723 4.823196 48 H 3.556774 5.130745 4.542090 4.415796 4.737551 46 47 48 46 H 0.000000 47 H 1.775401 0.000000 48 H 1.774650 1.771091 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2295882 0.0722157 0.0655256 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2350990732 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-53453.chk" B after Tr= -0.000018 -0.000005 0.000008 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40649283. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 3135. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2287 249. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 3135. Iteration 1 A^-1*A deviation from orthogonality is 2.13D-15 for 1100 308. Error on total polarization charges = 0.00935 SCF Done: E(RAPF) = -1794.20712089 A.U. after 4 cycles NFock= 4 Conv=0.35D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000096 0.000000258 0.000000004 2 9 0.000000274 0.000000796 0.000000463 3 9 -0.000000020 0.000000704 0.000000075 4 8 -0.000000034 0.000000069 -0.000000152 5 7 0.000000407 0.000000078 0.000000405 6 7 0.000000419 -0.000000382 0.000000425 7 7 0.000000409 -0.000000103 0.000000562 8 7 -0.000000233 -0.000000018 -0.000000184 9 7 -0.000000476 -0.000001638 -0.000000895 10 6 0.000000453 -0.000000552 0.000000593 11 6 0.000000458 0.000000024 0.000000670 12 6 0.000000317 0.000000051 0.000000325 13 6 0.000000115 0.000000410 0.000000131 14 6 -0.000000036 0.000000358 0.000000026 15 6 -0.000000253 0.000000596 -0.000000189 16 6 -0.000000006 0.000000142 -0.000000068 17 6 -0.000000072 -0.000000070 -0.000000220 18 6 -0.000000111 -0.000000317 -0.000000149 19 6 -0.000000302 -0.000001466 -0.000000677 20 6 -0.000000216 -0.000000524 -0.000000376 21 6 -0.000000177 -0.000000747 -0.000000449 22 6 -0.000000214 -0.000001037 -0.000000527 23 6 -0.000000406 -0.000001085 -0.000000628 24 6 -0.000000425 -0.000000885 -0.000000695 25 6 -0.000000284 -0.000000652 -0.000000451 26 6 0.000000127 0.000000514 0.000000201 27 6 0.000000039 0.000000493 0.000000108 28 6 0.000000014 0.000000705 0.000000235 29 6 0.000000173 0.000000986 0.000000318 30 6 0.000000202 0.000000997 0.000000456 31 6 0.000000116 0.000000796 0.000000378 32 1 0.000000532 -0.000000616 0.000000517 33 1 0.000000567 0.000000275 0.000000758 34 1 -0.000000109 -0.000000096 0.000000015 35 1 0.000000030 0.000000628 0.000000136 36 1 -0.000000105 -0.000000212 -0.000000145 37 1 -0.000000124 -0.000000688 -0.000000268 38 1 -0.000000216 -0.000001206 -0.000000496 39 1 -0.000000423 -0.000000984 -0.000000702 40 1 -0.000000326 -0.000000475 -0.000000487 41 1 -0.000000077 0.000000334 -0.000000020 42 1 0.000000159 0.000001134 0.000000407 43 1 0.000000275 0.000001186 0.000000579 44 1 0.000000341 0.000000291 0.000000460 45 1 0.000000224 -0.000000008 0.000000324 46 1 -0.000000338 0.000000459 -0.000000344 47 1 -0.000000337 0.000000686 -0.000000296 48 1 -0.000000234 0.000000793 -0.000000152 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001638 RMS 0.000000497 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000139 RMS 0.000000031 Search for a local minimum. Step number 65 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 65 DE= -1.00D-11 DEPred=-8.98D-12 R= 1.11D+00 Trust test= 1.11D+00 RLast= 7.31D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 0 -1 -1 0 0 0 ITU= -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 0 0 -1 ITU= 0 0 -1 0 0 0 0 0 0 0 0 0 1 0 0 1 1 -1 1 -1 ITU= 1 -1 -1 1 0 Eigenvalues --- 0.00213 0.00262 0.00299 0.00393 0.00481 Eigenvalues --- 0.00808 0.00945 0.01278 0.01437 0.01634 Eigenvalues --- 0.01794 0.01922 0.02047 0.02067 0.02079 Eigenvalues --- 0.02129 0.02142 0.02155 0.02175 0.02186 Eigenvalues --- 0.02194 0.02202 0.02213 0.02229 0.02233 Eigenvalues --- 0.02252 0.02255 0.02276 0.02302 0.02412 Eigenvalues --- 0.02460 0.02493 0.03116 0.04575 0.04688 Eigenvalues --- 0.04888 0.05097 0.05480 0.05557 0.05582 Eigenvalues --- 0.05803 0.06042 0.06128 0.06663 0.07220 Eigenvalues --- 0.07385 0.08472 0.08611 0.09862 0.12565 Eigenvalues --- 0.15062 0.15483 0.15804 0.15926 0.15945 Eigenvalues --- 0.15995 0.16001 0.16002 0.16009 0.16019 Eigenvalues --- 0.16021 0.16130 0.16157 0.16869 0.18539 Eigenvalues --- 0.19086 0.19248 0.20657 0.21958 0.22046 Eigenvalues --- 0.22255 0.22821 0.22974 0.23355 0.23739 Eigenvalues --- 0.23972 0.24557 0.24680 0.24803 0.24965 Eigenvalues --- 0.25063 0.25145 0.25820 0.26261 0.26586 Eigenvalues --- 0.27194 0.28258 0.29383 0.29587 0.30947 Eigenvalues --- 0.32106 0.33575 0.34449 0.34486 0.34528 Eigenvalues --- 0.34632 0.34684 0.34809 0.34907 0.35348 Eigenvalues --- 0.35415 0.35439 0.35461 0.35494 0.35551 Eigenvalues --- 0.35689 0.35968 0.35991 0.36403 0.36948 Eigenvalues --- 0.39437 0.40749 0.41113 0.41939 0.42320 Eigenvalues --- 0.42877 0.43955 0.45349 0.45590 0.46527 Eigenvalues --- 0.46756 0.46812 0.47049 0.47436 0.47535 Eigenvalues --- 0.47947 0.48436 0.49116 0.51220 0.51483 Eigenvalues --- 0.52299 0.53714 0.54083 0.56110 0.59207 Eigenvalues --- 0.64070 0.67612 1.26371 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 65 64 63 62 61 60 59 58 57 56 RFO step: Lambda=-1.63270758D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.13349660D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001913 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28399 0.00000 0.00000 0.00000 0.00000 3.28399 R2 3.24078 0.00000 0.00000 0.00000 0.00000 3.24078 R3 2.56039 -0.00000 0.00000 0.00000 0.00000 2.56040 R4 2.54003 0.00000 0.00000 0.00000 0.00000 2.54003 R5 2.65202 0.00000 0.00000 -0.00000 -0.00000 2.65202 R6 1.84701 0.00000 0.00000 0.00000 0.00000 1.84701 R7 2.55187 0.00000 0.00000 0.00000 0.00000 2.55187 R8 2.54375 -0.00000 0.00000 -0.00000 -0.00000 2.54375 R9 2.73198 -0.00000 0.00000 -0.00000 -0.00000 2.73198 R10 2.49770 -0.00000 0.00000 -0.00000 -0.00000 2.49770 R11 2.56659 0.00000 0.00000 0.00000 0.00000 2.56659 R12 2.49785 -0.00000 0.00000 -0.00000 -0.00000 2.49785 R13 2.46561 -0.00000 0.00000 -0.00000 -0.00000 2.46561 R14 2.60519 -0.00000 0.00000 -0.00000 -0.00000 2.60519 R15 2.19787 -0.00000 0.00000 -0.00000 -0.00000 2.19787 R16 2.04441 0.00000 0.00000 0.00000 0.00000 2.04441 R17 2.04293 -0.00000 0.00000 -0.00000 -0.00000 2.04293 R18 2.93706 -0.00000 0.00000 -0.00000 -0.00000 2.93706 R19 2.06209 0.00000 0.00000 0.00000 0.00000 2.06209 R20 2.06233 0.00000 0.00000 0.00000 0.00000 2.06233 R21 2.95973 0.00000 0.00000 0.00000 0.00000 2.95973 R22 2.88182 0.00000 0.00000 -0.00000 -0.00000 2.88182 R23 2.89967 -0.00000 0.00000 -0.00000 -0.00000 2.89967 R24 2.84265 0.00000 0.00000 -0.00000 -0.00000 2.84265 R25 2.06638 0.00000 0.00000 0.00000 0.00000 2.06638 R26 2.06435 -0.00000 0.00000 -0.00000 -0.00000 2.06435 R27 2.06555 0.00000 0.00000 0.00000 0.00000 2.06555 R28 2.06492 0.00000 0.00000 0.00000 0.00000 2.06492 R29 2.59246 -0.00000 0.00000 -0.00000 -0.00000 2.59246 R30 2.04197 0.00000 0.00000 0.00000 0.00000 2.04197 R31 2.77702 -0.00000 0.00000 -0.00000 -0.00000 2.77702 R32 2.70086 0.00000 0.00000 0.00000 0.00000 2.70086 R33 2.65142 -0.00000 0.00000 -0.00000 -0.00000 2.65142 R34 2.65026 -0.00000 0.00000 -0.00000 -0.00000 2.65026 R35 2.61765 0.00000 0.00000 0.00000 0.00000 2.61765 R36 2.05050 0.00000 0.00000 0.00000 0.00000 2.05050 R37 2.65080 -0.00000 0.00000 -0.00000 -0.00000 2.65080 R38 2.04971 0.00000 0.00000 0.00000 0.00000 2.04971 R39 2.64891 0.00000 0.00000 0.00000 0.00000 2.64891 R40 2.61958 -0.00000 0.00000 -0.00000 -0.00000 2.61958 R41 2.04993 0.00000 0.00000 0.00000 0.00000 2.04993 R42 2.04882 -0.00000 0.00000 0.00000 0.00000 2.04882 R43 2.63789 -0.00000 0.00000 0.00000 0.00000 2.63789 R44 2.63943 0.00000 0.00000 0.00000 0.00000 2.63943 R45 2.62049 -0.00000 0.00000 -0.00000 -0.00000 2.62049 R46 2.04610 -0.00000 0.00000 -0.00000 -0.00000 2.04610 R47 2.61997 0.00000 0.00000 0.00000 0.00000 2.61997 R48 2.62934 0.00000 0.00000 -0.00000 -0.00000 2.62934 R49 2.04877 -0.00000 0.00000 -0.00000 -0.00000 2.04877 R50 2.61846 0.00000 0.00000 0.00000 0.00000 2.61846 R51 2.04931 0.00000 0.00000 0.00000 0.00000 2.04931 A1 1.56409 -0.00000 0.00000 -0.00000 -0.00000 1.56409 A2 1.85758 -0.00000 0.00000 0.00000 0.00000 1.85758 A3 1.91338 0.00000 0.00000 0.00000 0.00000 1.91338 A4 2.11061 0.00000 0.00000 0.00000 0.00000 2.11061 A5 2.25878 -0.00000 0.00000 -0.00000 -0.00000 2.25878 A6 1.78733 -0.00000 0.00000 -0.00000 -0.00000 1.78733 A7 1.78476 0.00000 0.00000 -0.00000 -0.00000 1.78476 A8 1.96107 0.00000 0.00000 -0.00000 -0.00000 1.96107 A9 2.01072 -0.00000 0.00000 0.00000 0.00000 2.01072 A10 2.12132 0.00000 0.00000 0.00000 0.00000 2.12132 A11 2.15113 -0.00000 0.00000 -0.00000 -0.00000 2.15113 A12 1.92858 0.00000 0.00000 0.00000 0.00000 1.92858 A13 2.14607 0.00000 0.00000 0.00000 0.00000 2.14607 A14 2.20848 -0.00000 0.00000 -0.00000 -0.00000 2.20848 A15 1.96939 0.00000 0.00000 0.00000 0.00000 1.96939 A16 1.89858 -0.00000 0.00000 -0.00000 -0.00000 1.89858 A17 1.85784 -0.00000 0.00000 0.00000 0.00000 1.85784 A18 1.92835 -0.00000 0.00000 -0.00000 -0.00000 1.92835 A19 1.91199 -0.00000 0.00000 0.00000 0.00000 1.91199 A20 1.89515 0.00000 0.00000 -0.00000 -0.00000 1.89515 A21 1.91794 0.00000 0.00000 0.00000 0.00000 1.91794 A22 1.92584 0.00000 0.00000 -0.00000 -0.00000 1.92584 A23 1.87165 0.00000 0.00000 0.00000 0.00000 1.87165 A24 1.90699 -0.00000 0.00000 -0.00000 -0.00000 1.90699 A25 1.91502 0.00000 0.00000 -0.00000 -0.00000 1.91502 A26 1.92623 0.00000 0.00000 0.00000 0.00000 1.92623 A27 1.94689 0.00000 0.00000 -0.00000 -0.00000 1.94689 A28 1.92833 -0.00000 0.00000 -0.00000 -0.00000 1.92833 A29 1.88421 -0.00000 0.00000 0.00000 0.00000 1.88421 A30 1.91082 0.00000 0.00000 0.00000 0.00000 1.91082 A31 1.90224 0.00000 0.00000 0.00000 0.00000 1.90224 A32 1.89015 -0.00000 0.00000 0.00000 0.00000 1.89015 A33 1.92431 -0.00000 0.00000 0.00000 0.00000 1.92431 A34 1.92629 0.00000 0.00000 0.00000 0.00000 1.92629 A35 1.93096 -0.00000 0.00000 -0.00000 -0.00000 1.93095 A36 1.89643 0.00000 0.00000 0.00000 0.00000 1.89643 A37 1.89567 0.00000 0.00000 -0.00000 -0.00000 1.89567 A38 1.88930 -0.00000 0.00000 0.00000 0.00000 1.88930 A39 1.98177 -0.00000 0.00000 0.00000 0.00000 1.98177 A40 2.14274 0.00000 0.00000 0.00000 0.00000 2.14274 A41 2.15838 0.00000 0.00000 -0.00000 -0.00000 2.15838 A42 1.92822 0.00000 0.00000 -0.00000 -0.00000 1.92822 A43 2.10590 0.00000 0.00000 0.00000 0.00000 2.10590 A44 2.24879 -0.00000 0.00000 -0.00000 -0.00000 2.24879 A45 1.98955 -0.00000 0.00000 0.00000 0.00000 1.98955 A46 2.08860 0.00000 0.00000 0.00000 0.00000 2.08860 A47 2.20493 0.00000 0.00000 -0.00000 -0.00000 2.20493 A48 2.11548 -0.00000 0.00000 -0.00000 -0.00000 2.11548 A49 2.09345 0.00000 0.00000 -0.00000 -0.00000 2.09345 A50 2.07426 0.00000 0.00000 0.00000 0.00000 2.07426 A51 2.10897 -0.00000 0.00000 -0.00000 -0.00000 2.10897 A52 2.09847 0.00000 0.00000 -0.00000 -0.00000 2.09847 A53 2.07560 0.00000 0.00000 0.00000 0.00000 2.07560 A54 2.09063 -0.00000 0.00000 -0.00000 -0.00000 2.09063 A55 2.09951 0.00000 0.00000 0.00000 0.00000 2.09951 A56 2.09301 -0.00000 0.00000 -0.00000 -0.00000 2.09301 A57 2.09417 0.00000 0.00000 0.00000 0.00000 2.09417 A58 2.09597 0.00000 0.00000 -0.00000 -0.00000 2.09597 A59 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0.00000 2.12003 A78 2.08259 -0.00000 0.00000 -0.00000 -0.00000 2.08259 A79 2.11945 0.00000 0.00000 0.00000 0.00000 2.11945 A80 2.08114 -0.00000 0.00000 -0.00000 -0.00000 2.08114 A81 2.08334 -0.00000 0.00000 0.00000 0.00000 2.08334 A82 2.05206 0.00000 0.00000 -0.00000 -0.00000 2.05206 A83 2.14778 -0.00000 0.00000 0.00000 0.00000 2.14778 A84 3.14103 0.00000 0.00000 0.00000 0.00000 3.14103 A85 3.14245 0.00000 0.00000 0.00000 0.00000 3.14245 D1 0.00082 0.00000 0.00000 0.00000 0.00000 0.00082 D2 3.11686 0.00000 0.00000 0.00000 0.00000 3.11687 D3 0.00676 -0.00000 0.00000 -0.00000 -0.00000 0.00676 D4 -3.11186 -0.00000 0.00000 0.00000 0.00000 -3.11186 D5 1.27053 -0.00000 0.00000 -0.00000 -0.00000 1.27052 D6 -0.83348 0.00000 0.00000 -0.00000 -0.00000 -0.83348 D7 -2.93207 -0.00000 0.00000 -0.00000 -0.00000 -2.93207 D8 0.00187 -0.00000 0.00000 -0.00000 -0.00000 0.00187 D9 3.11518 -0.00000 0.00000 0.00000 0.00000 3.11518 D10 -0.00285 -0.00000 0.00000 0.00000 0.00000 -0.00285 D11 -3.13384 0.00000 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0.00000 -0.00000 -0.00000 3.13882 D122 -0.00061 -0.00000 0.00000 -0.00000 -0.00000 -0.00061 D123 -0.00349 0.00000 0.00000 -0.00000 -0.00000 -0.00349 D124 3.14026 -0.00000 0.00000 -0.00000 -0.00000 3.14026 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=-7.042088D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965002 7.977808 6.696178 2 9 0 -2.000555 10.814031 2.790447 3 9 0 2.384595 9.355881 -0.047431 4 8 0 1.084289 8.430108 4.473324 5 7 0 1.112230 11.209734 5.093614 6 7 0 2.117111 10.937279 5.953581 7 7 0 2.694586 12.634686 4.573023 8 7 0 -0.488043 7.380426 6.491698 9 7 0 3.764718 4.202457 11.976112 10 6 0 3.038850 11.816508 5.600996 11 6 0 1.474406 12.219256 4.280182 12 6 0 -0.110569 10.438698 5.111384 13 6 0 -0.053996 9.196425 4.179093 14 6 0 -1.351649 8.342114 4.377330 15 6 0 -1.365900 7.116374 3.454368 16 6 0 -1.473549 7.894169 5.808170 17 6 0 -2.183208 7.277924 8.052647 18 6 0 -0.863213 7.031636 7.771602 19 6 0 2.980863 4.684896 11.265098 20 6 0 0.124511 6.436283 8.682369 21 6 0 -0.109833 6.366582 10.063976 22 6 0 0.820468 5.791119 10.913782 23 6 0 2.016709 5.277016 10.391876 24 6 0 2.266416 5.348565 9.014408 25 6 0 1.326436 5.923413 8.173219 26 6 0 0.067776 9.647529 2.727445 27 6 0 1.184459 9.289985 1.969985 28 6 0 1.297015 9.716451 0.655300 29 6 0 0.330567 10.498861 0.042114 30 6 0 -0.788110 10.862854 0.785098 31 6 0 -0.898398 10.436318 2.098822 32 1 0 3.991812 11.872400 6.110064 33 1 0 0.826362 12.616685 3.511547 34 1 0 0.907649 7.989445 5.327673 35 1 0 -2.211409 8.975224 4.141364 36 1 0 -2.733400 7.070028 8.959114 37 1 0 -1.019817 6.780993 10.485381 38 1 0 0.631583 5.744548 11.980855 39 1 0 3.191746 4.951482 8.610883 40 1 0 1.515245 5.972320 7.106716 41 1 0 1.959311 8.679504 2.416377 42 1 0 0.452554 10.813421 -0.988215 43 1 0 -1.576569 11.472908 0.358253 44 1 0 -0.940313 11.089420 4.830620 45 1 0 -0.256496 10.114572 6.143208 46 1 0 -0.483918 6.497373 3.634079 47 1 0 -2.259245 6.513437 3.636407 48 1 0 -1.368437 7.423864 2.405819 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.922302 0.000000 3 F 8.717427 5.423033 0.000000 4 O 4.641381 4.246342 4.794276 0.000000 5 N 5.444022 3.892376 5.611241 2.848133 0.000000 6 N 5.927714 5.193821 6.211643 3.089302 1.350393 7 N 7.630546 5.341976 5.674086 4.503495 2.192111 8 N 2.556170 5.270350 7.410444 2.765482 4.379396 9 N 9.349872 12.701485 13.154015 9.019400 10.173810 10 C 7.209804 5.856598 6.195762 4.069356 2.082660 11 C 6.598126 4.033525 5.268358 3.814071 1.346097 12 C 4.088440 3.016566 5.831956 2.422651 1.445700 13 C 4.036669 2.886880 4.882178 1.403391 2.499969 14 C 2.848277 3.008264 5.879265 2.439416 3.847988 15 C 3.715983 3.810018 5.598589 2.961012 5.058048 16 C 1.737811 4.232019 7.163096 2.934549 4.264952 17 C 1.714949 6.342568 9.528589 4.981528 5.922408 18 C 2.543481 6.357041 8.779958 4.077638 5.341395 19 C 8.189726 11.584495 12.253446 7.984473 9.173468 20 C 3.983259 7.641684 9.478473 4.755268 6.053147 21 C 4.700011 8.732631 10.835065 6.077784 7.046563 22 C 6.074502 9.958734 11.631948 6.965154 7.957441 23 C 6.765346 10.226371 11.213903 6.770573 8.005424 24 C 6.297210 9.317513 9.909060 5.613803 7.145493 25 C 4.981830 7.997577 8.971100 4.475643 6.121686 26 C 5.266550 2.375434 3.626658 2.358708 3.021609 27 C 6.424698 3.624940 2.348326 2.648798 3.667112 28 C 7.594727 4.078909 1.344125 4.034506 4.686435 29 C 7.841750 3.617567 2.352329 4.948076 5.160813 30 C 6.928436 2.343892 3.609727 4.798661 4.721751 31 C 5.608102 1.354903 4.068389 3.687030 3.689117 32 H 7.994288 6.931700 6.843301 4.793953 3.124786 33 H 6.784946 3.429432 5.072205 4.303367 2.136391 34 H 4.107355 4.782619 5.739361 0.977393 3.235259 35 H 2.844260 2.291429 6.230101 3.356930 4.116600 36 H 2.449200 7.253073 10.608339 6.045402 6.846030 37 H 4.424271 8.742955 11.364867 6.579641 7.295925 38 H 6.771314 10.820878 12.680475 7.986251 8.805304 39 H 7.122520 9.757405 9.747648 5.801863 7.474041 40 H 4.925763 7.377885 7.961537 3.627837 5.625434 41 H 6.561855 4.514052 2.590116 2.249198 3.779842 42 H 8.875263 4.505112 2.596590 5.992302 6.130325 43 H 7.369720 2.555279 4.509679 5.768241 5.451839 44 H 4.154732 2.315655 6.152687 3.361341 2.072818 45 H 3.493930 3.843434 6.773107 2.724635 2.043144 46 H 4.209979 4.652466 5.472929 2.626608 5.185005 47 H 3.464776 4.390635 6.573842 3.943764 5.962005 48 H 4.611188 3.469977 4.882251 3.361988 5.264101 6 7 8 9 10 6 N 0.000000 7 N 2.262876 0.000000 8 N 4.441576 6.435657 0.000000 9 N 9.183862 11.271796 7.633103 0.000000 10 C 1.321727 1.358182 5.736823 9.957046 0.000000 11 C 2.203814 1.321808 5.670651 11.346450 2.086681 12 C 2.433195 3.602927 3.376504 10.051520 3.472307 13 C 3.300468 4.419448 2.972270 10.015778 4.295619 14 C 4.609962 5.902244 2.478146 10.052634 5.731078 15 C 5.742538 6.941952 3.172653 10.365051 6.789778 16 C 4.708981 6.432063 1.304747 8.894475 5.982425 17 C 6.024094 8.037136 2.306655 7.760792 7.340247 18 C 5.238471 7.367700 1.378609 6.862937 6.544664 19 C 8.249277 10.395430 6.487260 1.163064 9.107431 20 C 5.628117 7.868431 2.462858 5.393499 6.850916 21 C 6.538035 8.792295 3.732572 4.832375 7.715833 22 C 7.264147 9.515878 4.877799 3.510128 8.333800 23 C 7.193547 9.404992 5.090138 2.592299 8.170818 24 C 6.373749 8.543815 4.252008 3.511433 7.354068 25 C 5.539929 7.737857 2.871016 4.834140 6.654116 26 C 4.033755 4.385133 4.429253 11.351389 4.667873 27 C 4.410494 4.499257 5.185515 11.517954 4.796490 28 C 5.498615 5.081127 6.535058 12.831777 5.648375 29 C 6.191073 5.538905 7.210540 13.923304 6.322353 30 C 5.929509 5.442145 6.691982 13.795940 6.224785 31 C 4.919698 4.885083 5.366957 12.576428 5.447208 32 H 2.100819 2.150900 6.355515 9.658681 1.081856 33 H 3.232641 2.148794 6.166633 12.291543 3.146614 34 H 3.247197 5.033975 1.916719 8.167366 4.388979 35 H 5.086244 6.135697 3.322264 10.948821 6.145619 36 H 6.893208 8.925595 3.350540 7.716916 8.192979 37 H 6.903061 9.111448 4.073280 5.635858 8.104715 38 H 8.093163 10.325016 5.836138 3.492077 9.130511 39 H 6.636706 8.693854 4.891990 3.494868 7.497425 40 H 5.132522 7.224788 2.524713 5.648324 6.224396 41 H 4.199317 4.564560 4.928020 10.709435 4.598695 42 H 7.139652 6.266665 8.283675 14.924781 7.149323 43 H 6.725910 6.112019 7.453351 14.709299 6.993319 44 H 3.260680 3.958118 4.089054 10.982970 4.117751 45 H 2.519288 4.186327 2.765974 9.227462 3.748317 46 H 5.644308 6.975035 2.990951 9.638831 6.676215 47 H 6.640193 7.930156 3.470088 10.544166 7.749321 48 H 6.089314 6.953962 4.179879 11.327721 6.994901 11 12 13 14 15 11 C 0.000000 12 C 2.524565 0.000000 13 C 3.388767 1.554223 0.000000 14 C 4.798777 2.544559 1.566221 0.000000 15 C 5.898195 3.919106 2.563772 1.534438 0.000000 16 C 5.452666 2.969488 2.522874 1.504266 2.481318 17 C 7.212933 4.789297 4.818569 3.915603 4.673143 18 C 6.675768 4.387632 4.271682 3.671104 4.347228 19 C 10.383884 8.973929 8.931726 8.921168 9.263581 20 C 7.392174 5.369034 5.284860 4.934025 5.478672 21 C 8.379491 6.411732 6.530159 6.146769 6.769550 22 C 9.260304 7.492306 7.597159 7.345125 7.885389 23 C 9.265074 7.684522 7.632055 7.544231 7.934375 24 C 8.381323 6.840549 6.600804 6.599562 6.872621 25 C 7.403733 5.641597 5.345207 5.237463 5.562318 26 C 3.317134 2.518118 1.524993 2.537912 2.998431 27 C 3.741886 3.586785 2.534302 3.622929 3.665011 28 C 4.408546 4.728596 3.809564 4.770507 4.656855 29 C 4.714801 5.088783 4.354173 5.125964 5.095359 30 C 4.378861 4.399514 3.851638 4.424460 4.636265 31 C 3.683396 3.113874 2.564737 3.127735 3.616364 32 H 3.131471 4.458968 5.220925 6.634596 7.640522 33 H 1.081069 2.860234 3.594277 4.874964 5.921376 34 H 4.394286 2.661276 1.923746 2.476278 3.072547 35 H 4.912051 2.737923 2.169051 1.093480 2.154570 36 H 8.130965 5.747366 5.877871 4.951786 5.672251 37 H 8.619765 6.563947 6.821759 6.313121 7.047511 38 H 10.096166 8.353172 8.558795 8.276119 8.864132 39 H 8.632773 7.298036 6.942273 7.075436 7.214468 40 H 6.856761 5.154916 4.629076 4.613518 4.790564 41 H 4.029733 3.826516 2.725396 3.862852 3.818092 42 H 5.547664 6.136989 5.438046 6.176697 6.058999 43 H 5.024641 5.080453 4.701003 5.099554 5.348803 44 H 2.722202 1.091211 2.189401 2.814669 4.226143 45 H 3.300997 1.091336 2.177555 2.731171 4.177299 46 H 6.082140 4.225620 2.786890 2.169896 1.092406 47 H 6.849158 4.711692 3.515118 2.171809 1.093040 48 H 5.881392 4.241643 2.830940 2.174930 1.092708 16 17 18 19 20 16 C 0.000000 17 C 2.433321 0.000000 18 C 2.229695 1.371871 0.000000 19 C 7.740754 6.611449 5.699879 0.000000 20 C 3.597256 2.535838 1.469538 4.230436 0.000000 21 C 4.722830 3.029005 2.502969 3.717952 1.403073 22 C 5.979348 4.406671 3.774514 2.452439 2.424829 23 C 6.327855 5.207199 4.270653 1.429236 2.801201 24 C 5.545034 4.944347 3.764555 2.452854 2.425106 25 C 4.161400 3.763885 2.486768 3.718974 1.402459 26 C 3.865336 6.248179 5.757878 10.295888 6.765829 27 C 4.872882 7.237980 6.553767 10.527727 7.370428 28 C 6.127709 8.531068 7.906743 11.862534 8.750321 29 C 6.579259 8.992338 8.555217 12.914396 9.549921 30 C 5.874877 8.222852 7.968383 12.735884 9.099138 31 C 4.533496 6.861066 6.616157 11.495571 7.771082 32 H 6.766656 7.938118 7.054429 8.902618 7.150114 33 H 5.732907 7.627678 7.224646 11.299234 8.088718 34 H 2.431061 4.181524 3.166408 7.104314 3.778836 35 H 2.119283 4.263773 4.332874 9.803785 5.702936 36 H 3.492117 1.080562 2.215685 6.607513 2.940388 37 H 4.829217 2.742009 2.729825 4.583341 2.163138 38 H 6.866913 5.070020 4.648529 2.674750 3.408171 39 H 6.187050 5.883374 4.634018 2.675892 3.408471 40 H 3.783202 4.034593 2.687245 4.593216 2.152228 41 H 4.889329 7.133893 6.273799 9.762189 6.903709 42 H 7.643479 10.059035 9.631591 13.931793 10.620130 43 H 6.520705 8.784624 8.671305 13.631088 9.876851 44 H 3.383722 5.143321 5.012078 9.889189 6.133637 45 H 2.554146 3.924889 3.538965 8.136070 4.485791 46 H 2.767143 4.797978 4.189082 8.574511 5.085190 47 H 2.690779 4.482566 4.395142 9.433940 5.581217 48 H 3.436310 5.707173 5.403769 10.242323 6.526813 21 22 23 24 25 21 C 0.000000 22 C 1.385203 0.000000 23 C 2.411816 1.402741 0.000000 24 C 2.790074 2.427806 1.401745 0.000000 25 C 2.415414 2.790016 2.411793 1.386223 0.000000 26 C 8.038709 9.080449 9.035664 7.927233 6.716377 27 C 8.702538 9.610726 9.366152 8.144282 7.059326 28 C 10.085833 10.994171 10.725086 9.481185 8.420637 29 C 10.849304 11.857318 11.714449 10.524976 9.383035 30 C 10.333156 11.441165 11.461186 10.366247 9.135301 31 C 8.979324 10.111177 10.192693 9.150225 7.887617 32 H 7.922811 8.373476 8.107653 7.346606 6.837491 33 H 9.103547 10.068836 10.130479 9.229344 8.171973 34 H 5.108965 6.003737 5.850935 4.734186 3.541328 35 H 6.804334 8.074432 8.403727 7.546532 6.171366 36 H 2.932348 4.252801 5.275532 5.288162 4.291226 37 H 1.085076 2.133079 3.389864 3.874911 3.403885 38 H 2.147336 1.084662 2.159171 3.410175 3.874649 39 H 3.874843 3.410468 2.158383 1.084778 2.148391 40 H 3.397309 3.874184 3.395171 2.143039 1.084191 41 H 8.253287 9.046857 8.671148 7.397533 6.413876 42 H 11.926508 12.923483 12.751661 11.541544 10.421503 43 H 11.064671 12.224881 12.327787 11.278526 10.014891 44 H 7.098092 8.256948 8.570624 7.793883 6.557343 45 H 5.425990 6.527670 6.827928 6.109313 4.918580 46 H 6.442098 7.429287 7.308230 6.150776 4.920428 47 H 6.779025 7.935147 8.090048 7.124706 5.812736 48 H 7.832579 8.935468 8.935618 7.822562 6.540382 26 27 28 29 30 26 C 0.000000 27 C 1.395911 0.000000 28 C 2.410304 1.386701 0.000000 29 C 2.829280 2.430473 1.386428 0.000000 30 C 2.445868 2.787276 2.383030 1.391386 0.000000 31 C 1.396727 2.380961 2.724299 2.396730 1.385629 32 H 5.638282 5.629419 6.454805 7.218819 7.226487 33 H 3.163250 3.683962 4.097685 4.094870 3.621598 34 H 3.196219 3.611384 4.996522 5.879398 5.636228 35 H 2.765112 4.043005 5.001110 5.058356 4.105296 36 H 7.302314 8.314190 9.602142 10.032830 9.218689 37 H 8.341790 9.146904 10.517373 11.167269 10.526670 38 H 10.058665 10.634534 12.020276 12.854090 12.391835 39 H 8.150270 8.182502 9.465001 10.601111 10.584257 40 H 5.897486 6.123914 7.462367 8.473584 8.317790 41 H 2.147496 1.082750 2.148322 3.405875 3.869937 42 H 3.913246 3.406977 2.148860 1.084163 2.164793 43 H 3.413056 3.871190 3.380956 2.164689 1.084449 44 H 2.742013 3.991974 4.931935 4.989357 4.054720 45 H 3.462761 4.491334 5.717432 6.141308 5.436164 46 H 3.324129 3.653953 4.733636 5.438520 5.221748 47 H 4.007964 4.727080 5.638554 5.958999 5.404779 48 H 2.666615 3.192121 3.927455 4.234302 3.845798 31 32 33 34 35 31 C 0.000000 32 H 6.485874 0.000000 33 H 3.118428 4.162490 0.000000 34 H 4.435591 5.020114 4.971546 0.000000 35 H 2.833862 7.123859 4.783822 3.479599 0.000000 36 H 7.858928 8.741187 8.550631 5.223976 5.207011 37 H 9.149346 8.377485 9.278903 5.637148 6.817705 38 H 11.045729 9.127316 10.908409 7.027134 8.943014 39 H 9.445616 7.402251 9.505452 5.022529 8.084627 40 H 7.129653 6.475928 7.585999 2.757347 5.630160 41 H 3.369531 5.288570 4.240797 3.171407 4.523045 42 H 3.390734 8.002085 4.862032 6.933426 6.065332 43 H 2.136356 8.015597 4.126205 6.557514 4.577486 44 H 2.809097 5.155181 2.682095 3.643058 2.561363 45 H 4.107629 4.597736 3.789299 2.556657 3.021122 46 H 4.247834 7.419810 6.259219 2.651603 3.062893 47 H 4.427761 8.597277 6.840043 3.881777 2.513497 48 H 3.064320 7.889434 5.745012 3.746688 2.475770 36 37 38 39 40 36 H 0.000000 37 H 2.312878 0.000000 38 H 4.712847 2.457189 0.000000 39 H 6.302132 4.959649 4.305822 0.000000 40 H 4.763122 4.300682 4.958828 2.472910 0.000000 41 H 8.210929 8.808427 10.092377 7.334096 5.433721 42 H 11.095614 12.250379 13.925600 11.576191 9.491759 43 H 9.731312 11.175096 13.144388 11.548668 9.238915 44 H 6.034495 7.109514 9.064457 8.308946 6.115153 45 H 4.830490 5.527195 7.346014 6.681115 4.607133 46 H 5.808968 6.878079 8.454571 6.377215 4.041230 47 H 5.372692 6.965358 8.864417 7.543104 5.155834 48 H 6.703283 8.112592 9.924792 8.087692 5.702722 41 42 43 44 45 41 H 0.000000 42 H 4.291289 0.000000 43 H 4.953930 2.522943 0.000000 44 H 4.477062 5.989583 4.533647 0.000000 45 H 4.567109 7.200579 6.087148 1.772236 0.000000 46 H 3.494834 6.393032 6.056474 4.767274 4.408127 47 H 4.896584 6.872471 5.984037 4.909720 4.823197 48 H 3.556775 5.130748 4.542092 4.415795 4.737552 46 47 48 46 H 0.000000 47 H 1.775401 0.000000 48 H 1.774650 1.771091 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2295883 0.0722156 0.0655257 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2349322308 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-53453.chk" B after Tr= 0.000016 0.000004 -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= 40649283. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1691. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 2221 1096. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2636. Iteration 1 A^-1*A deviation from orthogonality is 2.78D-15 for 2432 565. Error on total polarization charges = 0.00935 SCF Done: E(RAPF) = -1794.20712089 A.U. after 3 cycles NFock= 3 Conv=0.74D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000002 0.000000221 0.000000037 2 9 0.000000254 0.000000819 0.000000461 3 9 -0.000000019 0.000000687 0.000000096 4 8 -0.000000032 0.000000068 -0.000000028 5 7 0.000000354 -0.000000158 0.000000591 6 7 0.000000277 -0.000000252 0.000000337 7 7 0.000000723 -0.000000166 0.000000704 8 7 -0.000000089 -0.000000085 -0.000000198 9 7 -0.000000481 -0.000001632 -0.000000897 10 6 0.000000434 -0.000000395 0.000000488 11 6 0.000000466 0.000000000 0.000000618 12 6 0.000000315 0.000000193 0.000000343 13 6 0.000000044 0.000000246 0.000000144 14 6 -0.000000058 0.000000406 -0.000000007 15 6 -0.000000274 0.000000631 -0.000000206 16 6 -0.000000135 0.000000205 -0.000000035 17 6 -0.000000125 -0.000000108 -0.000000148 18 6 -0.000000159 -0.000000215 -0.000000265 19 6 -0.000000202 -0.000001519 -0.000000589 20 6 -0.000000218 -0.000000545 -0.000000406 21 6 -0.000000202 -0.000000770 -0.000000375 22 6 -0.000000407 -0.000000988 -0.000000451 23 6 -0.000000357 -0.000001107 -0.000000676 24 6 -0.000000315 -0.000000898 -0.000000732 25 6 -0.000000352 -0.000000569 -0.000000522 26 6 0.000000086 0.000000528 0.000000194 27 6 0.000000004 0.000000495 0.000000140 28 6 0.000000032 0.000000749 0.000000138 29 6 0.000000141 0.000000959 0.000000371 30 6 0.000000195 0.000000991 0.000000495 31 6 0.000000193 0.000000777 0.000000322 32 1 0.000000472 -0.000000635 0.000000495 33 1 0.000000508 0.000000305 0.000000681 34 1 -0.000000073 -0.000000052 -0.000000124 35 1 0.000000044 0.000000599 0.000000157 36 1 -0.000000138 -0.000000183 -0.000000204 37 1 -0.000000105 -0.000000745 -0.000000272 38 1 -0.000000224 -0.000001233 -0.000000484 39 1 -0.000000387 -0.000000964 -0.000000713 40 1 -0.000000293 -0.000000458 -0.000000469 41 1 -0.000000055 0.000000305 -0.000000000 42 1 0.000000157 0.000001140 0.000000406 43 1 0.000000293 0.000001185 0.000000571 44 1 0.000000348 0.000000294 0.000000531 45 1 0.000000246 -0.000000043 0.000000275 46 1 -0.000000323 0.000000441 -0.000000336 47 1 -0.000000325 0.000000693 -0.000000297 48 1 -0.000000237 0.000000781 -0.000000161 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001632 RMS 0.000000497 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000219 RMS 0.000000039 Search for a local minimum. Step number 66 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 66 DE= 3.91D-11 DEPred=-7.04D-12 R=-5.55D+00 Trust test=-5.55D+00 RLast= 6.56D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 0 -1 -1 0 0 ITU= 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 0 0 ITU= -1 0 0 -1 0 0 0 0 0 0 0 0 0 1 0 0 1 1 -1 1 ITU= -1 1 -1 -1 1 0 Eigenvalues --- 0.00211 0.00249 0.00310 0.00388 0.00535 Eigenvalues --- 0.00799 0.00938 0.01261 0.01443 0.01635 Eigenvalues --- 0.01795 0.01922 0.02047 0.02067 0.02079 Eigenvalues --- 0.02129 0.02140 0.02154 0.02175 0.02185 Eigenvalues --- 0.02194 0.02202 0.02213 0.02229 0.02233 Eigenvalues --- 0.02252 0.02255 0.02277 0.02299 0.02411 Eigenvalues --- 0.02460 0.02491 0.03114 0.04565 0.04693 Eigenvalues --- 0.04889 0.05092 0.05483 0.05553 0.05581 Eigenvalues --- 0.05854 0.06016 0.06124 0.06661 0.07238 Eigenvalues --- 0.07380 0.08471 0.08583 0.09854 0.12574 Eigenvalues --- 0.15092 0.15500 0.15768 0.15922 0.15945 Eigenvalues --- 0.15995 0.16001 0.16002 0.16008 0.16019 Eigenvalues --- 0.16019 0.16128 0.16164 0.16881 0.18449 Eigenvalues --- 0.19041 0.19252 0.20689 0.21989 0.22012 Eigenvalues --- 0.22093 0.22780 0.22975 0.23366 0.23750 Eigenvalues --- 0.23971 0.24535 0.24677 0.24806 0.24966 Eigenvalues --- 0.25064 0.25143 0.25823 0.26237 0.26589 Eigenvalues --- 0.27210 0.28264 0.29381 0.29620 0.30960 Eigenvalues --- 0.32106 0.33567 0.34450 0.34485 0.34526 Eigenvalues --- 0.34615 0.34686 0.34813 0.34921 0.35347 Eigenvalues --- 0.35415 0.35441 0.35462 0.35495 0.35552 Eigenvalues --- 0.35690 0.35973 0.36002 0.36400 0.36904 Eigenvalues --- 0.39419 0.40744 0.41187 0.41999 0.42313 Eigenvalues --- 0.42858 0.43888 0.45316 0.45483 0.46513 Eigenvalues --- 0.46722 0.46804 0.47000 0.47448 0.47535 Eigenvalues --- 0.47945 0.48428 0.49183 0.51171 0.51365 Eigenvalues --- 0.52234 0.53691 0.54080 0.56125 0.59213 Eigenvalues --- 0.64161 0.67617 1.26389 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 66 65 64 63 62 61 60 59 58 57 RFO step: Lambda=-3.04007411D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.11158786D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002602 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28399 -0.00000 0.00000 -0.00000 -0.00000 3.28399 R2 3.24078 -0.00000 0.00000 -0.00000 -0.00000 3.24078 R3 2.56040 -0.00000 0.00000 -0.00000 -0.00000 2.56039 R4 2.54003 0.00000 0.00000 -0.00000 -0.00000 2.54003 R5 2.65202 0.00000 0.00000 -0.00000 -0.00000 2.65202 R6 1.84701 -0.00000 0.00000 -0.00000 -0.00000 1.84701 R7 2.55187 -0.00000 0.00000 -0.00000 -0.00000 2.55187 R8 2.54375 0.00000 0.00000 0.00000 0.00000 2.54375 R9 2.73198 -0.00000 0.00000 0.00000 0.00000 2.73198 R10 2.49770 -0.00000 0.00000 0.00000 0.00000 2.49770 R11 2.56659 -0.00000 0.00000 -0.00000 -0.00000 2.56659 R12 2.49785 0.00000 0.00000 0.00000 0.00000 2.49786 R13 2.46561 0.00000 0.00000 0.00000 0.00000 2.46561 R14 2.60519 -0.00000 0.00000 0.00000 0.00000 2.60519 R15 2.19787 -0.00000 0.00000 0.00000 0.00000 2.19787 R16 2.04441 -0.00000 0.00000 -0.00000 -0.00000 2.04441 R17 2.04293 0.00000 0.00000 -0.00000 -0.00000 2.04293 R18 2.93706 0.00000 0.00000 0.00000 0.00000 2.93706 R19 2.06209 -0.00000 0.00000 -0.00000 -0.00000 2.06209 R20 2.06233 -0.00000 0.00000 -0.00000 -0.00000 2.06233 R21 2.95973 0.00000 0.00000 -0.00000 -0.00000 2.95973 R22 2.88182 0.00000 0.00000 0.00000 0.00000 2.88182 R23 2.89967 -0.00000 0.00000 0.00000 0.00000 2.89967 R24 2.84265 0.00000 0.00000 0.00000 0.00000 2.84265 R25 2.06638 -0.00000 0.00000 -0.00000 -0.00000 2.06638 R26 2.06435 0.00000 0.00000 0.00000 0.00000 2.06435 R27 2.06555 -0.00000 0.00000 -0.00000 -0.00000 2.06555 R28 2.06492 0.00000 0.00000 -0.00000 -0.00000 2.06492 R29 2.59246 0.00000 0.00000 0.00000 0.00000 2.59246 R30 2.04197 -0.00000 0.00000 -0.00000 -0.00000 2.04197 R31 2.77702 0.00000 0.00000 0.00000 0.00000 2.77702 R32 2.70086 0.00000 0.00000 0.00000 0.00000 2.70086 R33 2.65142 0.00000 0.00000 0.00000 0.00000 2.65142 R34 2.65026 0.00000 0.00000 -0.00000 -0.00000 2.65026 R35 2.61765 0.00000 0.00000 -0.00000 -0.00000 2.61765 R36 2.05050 -0.00000 0.00000 -0.00000 -0.00000 2.05050 R37 2.65080 0.00000 0.00000 0.00000 0.00000 2.65080 R38 2.04971 0.00000 0.00000 -0.00000 -0.00000 2.04971 R39 2.64891 0.00000 0.00000 -0.00000 -0.00000 2.64891 R40 2.61958 0.00000 0.00000 0.00000 0.00000 2.61958 R41 2.04993 0.00000 0.00000 0.00000 0.00000 2.04993 R42 2.04882 -0.00000 0.00000 -0.00000 -0.00000 2.04882 R43 2.63789 -0.00000 0.00000 -0.00000 -0.00000 2.63789 R44 2.63943 0.00000 0.00000 -0.00000 -0.00000 2.63943 R45 2.62049 0.00000 0.00000 0.00000 0.00000 2.62049 R46 2.04610 0.00000 0.00000 0.00000 0.00000 2.04610 R47 2.61997 -0.00000 0.00000 0.00000 0.00000 2.61997 R48 2.62934 -0.00000 0.00000 0.00000 0.00000 2.62934 R49 2.04877 0.00000 0.00000 0.00000 0.00000 2.04877 R50 2.61846 -0.00000 0.00000 -0.00000 -0.00000 2.61846 R51 2.04931 -0.00000 0.00000 -0.00000 -0.00000 2.04931 A1 1.56409 0.00000 0.00000 0.00000 0.00000 1.56409 A2 1.85758 0.00000 0.00000 -0.00000 -0.00000 1.85758 A3 1.91338 -0.00000 0.00000 -0.00000 -0.00000 1.91338 A4 2.11061 -0.00000 0.00000 -0.00000 -0.00000 2.11061 A5 2.25878 0.00000 0.00000 0.00000 0.00000 2.25878 A6 1.78733 0.00000 0.00000 0.00000 0.00000 1.78734 A7 1.78476 -0.00000 0.00000 0.00000 0.00000 1.78476 A8 1.96107 -0.00000 0.00000 0.00000 0.00000 1.96107 A9 2.01072 0.00000 0.00000 -0.00000 -0.00000 2.01072 A10 2.12132 -0.00000 0.00000 -0.00000 -0.00000 2.12132 A11 2.15113 -0.00000 0.00000 0.00000 0.00000 2.15113 A12 1.92858 0.00000 0.00000 -0.00000 -0.00000 1.92858 A13 2.14607 0.00000 0.00000 0.00000 0.00000 2.14607 A14 2.20848 -0.00000 0.00000 0.00000 0.00000 2.20848 A15 1.96939 -0.00000 0.00000 -0.00000 -0.00000 1.96939 A16 1.89858 0.00000 0.00000 0.00000 0.00000 1.89858 A17 1.85784 0.00000 0.00000 -0.00000 -0.00000 1.85784 A18 1.92835 0.00000 0.00000 0.00000 0.00000 1.92835 A19 1.91199 0.00000 0.00000 -0.00000 -0.00000 1.91199 A20 1.89515 -0.00000 0.00000 0.00000 0.00000 1.89515 A21 1.91794 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000154 0.000006 NO RMS Displacement 0.000026 0.000004 NO Predicted change in Energy=-1.368796D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965006 7.977805 6.696180 2 9 0 -2.000555 10.814039 2.790447 3 9 0 2.384583 9.355866 -0.047437 4 8 0 1.084285 8.430112 4.473324 5 7 0 1.112238 11.209731 5.093613 6 7 0 2.117104 10.937283 5.953599 7 7 0 2.694615 12.634657 4.573016 8 7 0 -0.488044 7.380435 6.491701 9 7 0 3.764726 4.202469 11.976112 10 6 0 3.038857 11.816496 5.601009 11 6 0 1.474435 12.219234 4.280167 12 6 0 -0.110568 10.438706 5.111381 13 6 0 -0.054000 9.196429 4.179093 14 6 0 -1.351653 8.342121 4.377334 15 6 0 -1.365910 7.116382 3.454371 16 6 0 -1.473551 7.894175 5.808174 17 6 0 -2.183211 7.277918 8.052647 18 6 0 -0.863214 7.031637 7.771604 19 6 0 2.980870 4.684906 11.265098 20 6 0 0.124511 6.436285 8.682370 21 6 0 -0.109851 6.366543 10.063972 22 6 0 0.820452 5.791082 10.913777 23 6 0 2.016714 5.277022 10.391876 24 6 0 2.266439 5.348613 9.014414 25 6 0 1.326456 5.923458 8.173225 26 6 0 0.067771 9.647530 2.727444 27 6 0 1.184452 9.289980 1.969982 28 6 0 1.297006 9.716442 0.655295 29 6 0 0.330560 10.498854 0.042111 30 6 0 -0.788114 10.862854 0.785095 31 6 0 -0.898401 10.436320 2.098821 32 1 0 3.991813 11.872387 6.110090 33 1 0 0.826405 12.616654 3.511515 34 1 0 0.907645 7.989450 5.327673 35 1 0 -2.211413 8.975234 4.141370 36 1 0 -2.733405 7.070020 8.959112 37 1 0 -1.019853 6.780917 10.485375 38 1 0 0.631551 5.744479 11.980846 39 1 0 3.191785 4.951563 8.610892 40 1 0 1.515280 5.972395 7.106726 41 1 0 1.959302 8.679497 2.416374 42 1 0 0.452546 10.813412 -0.988220 43 1 0 -1.576571 11.472910 0.358251 44 1 0 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6.342575 9.528587 4.981529 5.922416 18 C 2.543481 6.357045 8.779956 4.077638 5.341396 19 C 8.189727 11.584497 12.253443 7.984472 9.173459 20 C 3.983259 7.641688 9.478470 4.755269 6.053145 21 C 4.700010 8.732648 10.835074 6.077797 7.046591 22 C 6.074502 9.958748 11.631956 6.965165 7.957462 23 C 6.765348 10.226374 11.213899 6.770573 8.005417 24 C 6.297212 9.317504 9.909045 5.613789 7.145458 25 C 4.981832 7.997568 8.971084 4.475627 6.121649 26 C 5.266553 2.375434 3.626658 2.358708 3.021612 27 C 6.424698 3.624940 2.348326 2.648797 3.667115 28 C 7.594727 4.078909 1.344125 4.034506 4.686440 29 C 7.841752 3.617567 2.352329 4.948075 5.160818 30 C 6.928440 2.343892 3.609727 4.798660 4.721757 31 C 5.608107 1.354903 4.068389 3.687029 3.689122 32 H 7.994285 6.931710 6.843332 4.793952 3.124786 33 H 6.784969 3.429441 5.072159 4.303337 2.136391 34 H 4.107355 4.782619 5.739359 0.977393 3.235252 35 H 2.844260 2.291431 6.230102 3.356930 4.116600 36 H 2.449199 7.253080 10.608337 6.045403 6.846040 37 H 4.424270 8.742983 11.364887 6.579665 7.295978 38 H 6.771312 10.820899 12.680490 7.986269 8.805341 39 H 7.122523 9.757387 9.747621 5.801838 7.473984 40 H 4.925767 7.377864 7.961508 3.627801 5.625367 41 H 6.561853 4.514052 2.590116 2.249198 3.779844 42 H 8.875265 4.505112 2.596591 5.992302 6.130331 43 H 7.369725 2.555279 4.509679 5.768241 5.451845 44 H 4.154750 2.315654 6.152686 3.361341 2.072820 45 H 3.493939 3.843431 6.773109 2.724635 2.043143 46 H 4.209972 4.652465 5.472922 2.626611 5.185003 47 H 3.464765 4.390635 6.573838 3.943766 5.962004 48 H 4.611182 3.469975 4.882247 3.361992 5.264101 6 7 8 9 10 6 N 0.000000 7 N 2.262875 0.000000 8 N 4.441567 6.435644 0.000000 9 N 9.183847 11.271768 7.633104 0.000000 10 C 1.321727 1.358182 5.736810 9.957019 0.000000 11 C 2.203814 1.321808 5.670642 11.346432 2.086681 12 C 2.433194 3.602928 3.376506 10.051522 3.472307 13 C 3.300475 4.419442 2.972270 10.015778 4.295620 14 C 4.609962 5.902240 2.478147 10.052636 5.731076 15 C 5.742544 6.941944 3.172656 10.365056 6.789778 16 C 4.708976 6.432059 1.304747 8.894476 5.982419 17 C 6.024090 8.037143 2.306654 7.760794 7.340245 18 C 5.238464 7.367696 1.378609 6.862938 6.544655 19 C 8.249262 10.395405 6.487261 1.163064 9.107406 20 C 5.628108 7.868420 2.462858 5.393500 6.850902 21 C 6.538055 8.792319 3.732576 4.832375 7.715853 22 C 7.264162 9.515894 4.877802 3.510128 8.333812 23 C 7.193534 9.404970 5.090139 2.592299 8.170795 24 C 6.373705 8.543757 4.252006 3.511434 7.354010 25 C 5.539883 7.737800 2.871013 4.834140 6.654059 26 C 4.033770 4.385131 4.429253 11.351389 4.667884 27 C 4.410516 4.499250 5.185513 11.517952 4.796505 28 C 5.498639 5.081124 6.535057 12.831775 5.648394 29 C 6.191095 5.538909 7.210539 13.923303 6.322373 30 C 5.929525 5.442154 6.691983 13.795939 6.224802 31 C 4.919711 4.885089 5.366957 12.576429 5.447220 32 H 2.100819 2.150900 6.355500 9.658646 1.081856 33 H 3.232641 2.148794 6.166626 12.291527 3.146614 34 H 3.247198 5.033956 1.916718 8.167367 4.388970 35 H 5.086243 6.135699 3.322264 10.948822 6.145620 36 H 6.893205 8.925605 3.350541 7.716920 8.192978 37 H 6.903105 9.111505 4.073288 5.635857 8.104764 38 H 8.093194 10.325054 5.836143 3.492077 9.130544 39 H 6.636639 8.693764 4.891986 3.494869 7.497338 40 H 5.132446 7.224697 2.524705 5.648324 6.224305 41 H 4.199341 4.564546 4.928017 10.709432 4.598707 42 H 7.139674 6.266670 8.283675 14.924779 7.149344 43 H 6.725924 6.112032 7.453352 14.709299 6.993336 44 H 3.260676 3.958123 4.089060 10.982974 4.117751 45 H 2.519280 4.186327 2.765976 9.227466 3.748312 46 H 5.644315 6.975022 2.990954 9.638837 6.676214 47 H 6.640196 7.930150 3.470090 10.544171 7.749320 48 H 6.089323 6.953956 4.179881 11.327726 6.994906 11 12 13 14 15 11 C 0.000000 12 C 2.524566 0.000000 13 C 3.388757 1.554224 0.000000 14 C 4.798773 2.544560 1.566220 0.000000 15 C 5.898186 3.919107 2.563772 1.534438 0.000000 16 C 5.452665 2.969491 2.522875 1.504267 2.481317 17 C 7.212945 4.789308 4.818573 3.915603 4.673138 18 C 6.675769 4.387639 4.271684 3.671105 4.347227 19 C 10.383868 8.973931 8.931727 8.921170 9.263586 20 C 7.392170 5.369040 5.284862 4.934026 5.478673 21 C 8.379520 6.411760 6.530174 6.146774 6.769546 22 C 9.260325 7.492330 7.597172 7.345130 7.885387 23 C 9.265061 7.684525 7.632056 7.544232 7.934378 24 C 8.381277 6.840531 6.600792 6.599560 6.872630 25 C 7.403688 5.641577 5.345194 5.237461 5.562327 26 C 3.317124 2.518118 1.524993 2.537911 2.998429 27 C 3.741868 3.586786 2.534302 3.622928 3.665008 28 C 4.408530 4.728597 3.809564 4.770506 4.656851 29 C 4.714794 5.088783 4.354173 5.125963 5.095356 30 C 4.378861 4.399513 3.851638 4.424460 4.636263 31 C 3.683396 3.113873 2.564737 3.127736 3.616362 32 H 3.131471 4.458967 5.220929 6.634595 7.640525 33 H 1.081069 2.860236 3.594261 4.874958 5.921360 34 H 4.394268 2.661276 1.923745 2.476277 3.072549 35 H 4.912054 2.737923 2.169051 1.093480 2.154570 36 H 8.130981 5.747378 5.877875 4.951785 5.672245 37 H 8.619824 6.563995 6.821786 6.313130 7.047503 38 H 10.096206 8.353207 8.558814 8.276125 8.864127 39 H 8.632700 7.298003 6.942251 7.075431 7.214480 40 H 6.856683 5.154873 4.629047 4.613512 4.790580 41 H 4.029710 3.826518 2.725396 3.862850 3.818088 42 H 5.547657 6.136989 5.438046 6.176697 6.058996 43 H 5.024646 5.080452 4.701003 5.099555 5.348802 44 H 2.722210 1.091211 2.189402 2.814673 4.226146 45 H 3.301000 1.091335 2.177555 2.731169 4.177299 46 H 6.082125 4.225621 2.786890 2.169896 1.092406 47 H 6.849151 4.711693 3.515118 2.171809 1.093040 48 H 5.881382 4.241643 2.830941 2.174930 1.092708 16 17 18 19 20 16 C 0.000000 17 C 2.433321 0.000000 18 C 2.229695 1.371871 0.000000 19 C 7.740756 6.611451 5.699880 0.000000 20 C 3.597256 2.535839 1.469538 4.230437 0.000000 21 C 4.722833 3.029002 2.502970 3.717952 1.403073 22 C 5.979351 4.406669 3.774515 2.452440 2.424829 23 C 6.327856 5.207201 4.270654 1.429236 2.801202 24 C 5.545033 4.944350 3.764556 2.452855 2.425106 25 C 4.161398 3.763889 2.486768 3.718975 1.402459 26 C 3.865336 6.248181 5.757879 10.295888 6.765830 27 C 4.872880 7.237980 6.553767 10.527725 7.370427 28 C 6.127708 8.531068 7.906742 11.862532 8.750320 29 C 6.579259 8.992339 8.555218 12.914394 9.549922 30 C 5.874878 8.222856 7.968385 12.735884 9.099140 31 C 4.533498 6.861071 6.616160 11.495571 7.771085 32 H 6.766648 7.938110 7.054415 8.902584 7.150095 33 H 5.732909 7.627698 7.224651 11.299221 8.088718 34 H 2.431060 4.181525 3.166409 7.104315 3.778837 35 H 2.119283 4.263773 4.332874 9.803785 5.702936 36 H 3.492116 1.080562 2.215686 6.607517 2.940390 37 H 4.829223 2.742002 2.729826 4.583341 2.163138 38 H 6.866916 5.070017 4.648529 2.674751 3.408171 39 H 6.187047 5.883379 4.634019 2.675892 3.408471 40 H 3.783199 4.034600 2.687246 4.593216 2.152228 41 H 4.889327 7.133892 6.273797 9.762186 6.903706 42 H 7.643479 10.059036 9.631592 13.931791 10.620130 43 H 6.520707 8.784629 8.671308 13.631089 9.876854 44 H 3.383731 5.143338 5.012091 9.889193 6.133647 45 H 2.554148 3.924902 3.538974 8.136075 4.485799 46 H 2.767143 4.797973 4.189080 8.574516 5.085191 47 H 2.690778 4.482557 4.395139 9.433944 5.581216 48 H 3.436310 5.707168 5.403769 10.242327 6.526814 21 22 23 24 25 21 C 0.000000 22 C 1.385203 0.000000 23 C 2.411816 1.402741 0.000000 24 C 2.790074 2.427806 1.401745 0.000000 25 C 2.415414 2.790016 2.411793 1.386223 0.000000 26 C 8.038723 9.080461 9.035664 7.927220 6.716363 27 C 8.702550 9.610736 9.366151 8.144267 7.059310 28 C 10.085845 10.994180 10.725084 9.481171 8.420622 29 C 10.849316 11.857329 11.714448 10.524963 9.383021 30 C 10.333170 11.441178 11.461187 10.366235 9.135289 31 C 8.979339 10.111189 10.192695 9.150214 7.887605 32 H 7.922825 8.373483 8.107623 7.346540 6.837428 33 H 9.103579 10.068860 10.130469 9.229302 8.171932 34 H 5.108977 6.003747 5.850936 4.734174 3.541312 35 H 6.804339 8.074436 8.403728 7.546528 6.171362 36 H 2.932342 4.252798 5.275536 5.288170 4.291234 37 H 1.085076 2.133078 3.389864 3.874911 3.403885 38 H 2.147335 1.084662 2.159171 3.410175 3.874649 39 H 3.874843 3.410468 2.158384 1.084778 2.148391 40 H 3.397309 3.874183 3.395171 2.143039 1.084191 41 H 8.253297 9.046866 8.671146 7.397517 6.413859 42 H 11.926520 12.923494 12.751659 11.541530 10.421490 43 H 11.064686 12.224894 12.327788 11.278515 10.014880 44 H 7.098123 8.256975 8.570630 7.793869 6.557327 45 H 5.426022 6.527697 6.827933 6.109297 4.918561 46 H 6.442093 7.429284 7.308235 6.150787 4.920439 47 H 6.779013 7.935139 8.090051 7.124720 5.812751 48 H 7.832577 8.935468 8.935622 7.822569 6.540389 26 27 28 29 30 26 C 0.000000 27 C 1.395910 0.000000 28 C 2.410304 1.386701 0.000000 29 C 2.829280 2.430473 1.386428 0.000000 30 C 2.445868 2.787276 2.383030 1.391386 0.000000 31 C 1.396727 2.380961 2.724299 2.396730 1.385629 32 H 5.638296 5.629440 6.454833 7.218846 7.226509 33 H 3.163225 3.683923 4.097644 4.094839 3.621582 34 H 3.196218 3.611383 4.996521 5.879397 5.636227 35 H 2.765113 4.043005 5.001111 5.058357 4.105298 36 H 7.302317 8.314190 9.602142 10.032831 9.218693 37 H 8.341815 9.146926 10.517395 11.167293 10.526696 38 H 10.058683 10.634551 12.020292 12.854108 12.391854 39 H 8.150247 8.182477 9.464976 10.601088 10.584236 40 H 5.897458 6.123884 7.462338 8.473558 8.317766 41 H 2.147496 1.082750 2.148322 3.405875 3.869937 42 H 3.913246 3.406977 2.148860 1.084163 2.164793 43 H 3.413056 3.871190 3.380956 2.164689 1.084449 44 H 2.742013 3.991974 4.931934 4.989356 4.054718 45 H 3.462761 4.491335 5.717433 6.141307 5.436163 46 H 3.324126 3.653948 4.733630 5.438515 5.221744 47 H 4.007962 4.727076 5.638550 5.958996 5.404777 48 H 2.666613 3.192118 3.927452 4.234299 3.845795 31 32 33 34 35 31 C 0.000000 32 H 6.485889 0.000000 33 H 3.118416 4.162490 0.000000 34 H 4.435591 5.020107 4.971524 0.000000 35 H 2.833864 7.123859 4.783827 3.479598 0.000000 36 H 7.858932 8.741179 8.550656 5.223978 5.207010 37 H 9.149372 8.377528 9.278966 5.637170 6.817715 38 H 11.045749 9.127344 10.908452 7.027150 8.943020 39 H 9.445595 7.402153 9.505382 5.022507 8.084621 40 H 7.129629 6.475832 7.585926 2.757310 5.630153 41 H 3.369531 5.288591 4.240755 3.171405 4.523045 42 H 3.390734 8.002115 4.862003 6.933425 6.065334 43 H 2.136356 8.015618 4.126200 6.557514 4.577489 44 H 2.809095 5.155180 2.682109 3.643059 2.561367 45 H 4.107627 4.597730 3.789306 2.556659 3.021117 46 H 4.247831 7.419812 6.259196 2.651606 3.062893 47 H 4.427760 8.597277 6.840033 3.881778 2.513497 48 H 3.064318 7.889442 5.744992 3.746691 2.475770 36 37 38 39 40 36 H 0.000000 37 H 2.312860 0.000000 38 H 4.712841 2.457188 0.000000 39 H 6.302142 4.959649 4.305822 0.000000 40 H 4.763134 4.300683 4.958828 2.472909 0.000000 41 H 8.210928 8.808447 10.092393 7.334068 5.433688 42 H 11.095616 12.250402 13.925617 11.576167 9.491734 43 H 9.731317 11.175123 13.144408 11.548648 9.238893 44 H 6.034513 7.109566 9.064494 8.308917 6.115117 45 H 4.830503 5.527248 7.346052 6.681084 4.607090 46 H 5.808961 6.878071 8.454565 6.377231 4.041252 47 H 5.372682 6.965338 8.864403 7.543127 5.155864 48 H 6.703277 8.112587 9.924789 8.087703 5.702734 41 42 43 44 45 41 H 0.000000 42 H 4.291289 0.000000 43 H 4.953930 2.522942 0.000000 44 H 4.477062 5.989581 4.533645 0.000000 45 H 4.567112 7.200579 6.087146 1.772236 0.000000 46 H 3.494828 6.393026 6.056471 4.767278 4.408128 47 H 4.896580 6.872467 5.984036 4.909724 4.823196 48 H 3.556773 5.130744 4.542090 4.415797 4.737551 46 47 48 46 H 0.000000 47 H 1.775401 0.000000 48 H 1.774650 1.771091 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2295882 0.0722157 0.0655256 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2350768877 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-53453.chk" B after Tr= -0.000024 -0.000006 0.000010 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40649283. Iteration 1 A*A^-1 deviation from unit magnitude is 3.00D-15 for 2388. Iteration 1 A*A^-1 deviation from orthogonality is 4.07D-15 for 3015 2545. Iteration 1 A^-1*A deviation from unit magnitude is 3.00D-15 for 2388. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3136 1504. Error on total polarization charges = 0.00935 SCF Done: E(RAPF) = -1794.20712089 A.U. after 4 cycles NFock= 4 Conv=0.34D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000088 0.000000234 0.000000056 2 9 0.000000250 0.000000800 0.000000468 3 9 -0.000000038 0.000000716 0.000000077 4 8 0.000000016 0.000000061 -0.000000284 5 7 0.000000250 0.000000059 0.000000336 6 7 0.000000542 -0.000000397 0.000000533 7 7 0.000000362 -0.000000189 0.000000641 8 7 -0.000000232 0.000000012 -0.000000264 9 7 -0.000000493 -0.000001625 -0.000000914 10 6 0.000000486 -0.000000478 0.000000486 11 6 0.000000576 0.000000100 0.000000705 12 6 0.000000319 -0.000000013 0.000000300 13 6 0.000000130 0.000000476 0.000000140 14 6 -0.000000026 0.000000301 0.000000025 15 6 -0.000000254 0.000000599 -0.000000165 16 6 0.000000011 0.000000138 -0.000000114 17 6 -0.000000121 -0.000000031 -0.000000257 18 6 -0.000000159 -0.000000353 -0.000000019 19 6 -0.000000375 -0.000001423 -0.000000739 20 6 -0.000000192 -0.000000528 -0.000000355 21 6 -0.000000182 -0.000000746 -0.000000485 22 6 -0.000000103 -0.000001084 -0.000000577 23 6 -0.000000408 -0.000001089 -0.000000590 24 6 -0.000000459 -0.000000880 -0.000000621 25 6 -0.000000264 -0.000000662 -0.000000424 26 6 0.000000151 0.000000509 0.000000210 27 6 0.000000073 0.000000483 0.000000076 28 6 -0.000000022 0.000000711 0.000000245 29 6 0.000000209 0.000000984 0.000000324 30 6 0.000000228 0.000000989 0.000000431 31 6 0.000000074 0.000000819 0.000000351 32 1 0.000000490 -0.000000624 0.000000499 33 1 0.000000546 0.000000274 0.000000749 34 1 -0.000000137 -0.000000138 0.000000140 35 1 0.000000027 0.000000652 0.000000134 36 1 -0.000000078 -0.000000220 -0.000000151 37 1 -0.000000123 -0.000000676 -0.000000261 38 1 -0.000000213 -0.000001199 -0.000000500 39 1 -0.000000431 -0.000000989 -0.000000697 40 1 -0.000000329 -0.000000483 -0.000000509 41 1 -0.000000080 0.000000338 -0.000000011 42 1 0.000000158 0.000001127 0.000000421 43 1 0.000000266 0.000001186 0.000000583 44 1 0.000000332 0.000000303 0.000000432 45 1 0.000000213 0.000000003 0.000000370 46 1 -0.000000332 0.000000466 -0.000000345 47 1 -0.000000339 0.000000685 -0.000000296 48 1 -0.000000232 0.000000803 -0.000000156 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001625 RMS 0.000000500 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000265 RMS 0.000000046 Search for a local minimum. Step number 67 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 67 DE= 9.09D-13 DEPred=-1.37D-11 R=-6.64D-02 Trust test=-6.64D-02 RLast= 8.95D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 0 -1 -1 0 ITU= 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 0 ITU= 0 -1 0 0 -1 0 0 0 0 0 0 0 0 0 1 0 0 1 1 -1 ITU= 1 -1 1 -1 -1 1 0 Eigenvalues --- 0.00213 0.00264 0.00298 0.00394 0.00480 Eigenvalues --- 0.00809 0.00945 0.01279 0.01438 0.01636 Eigenvalues --- 0.01794 0.01923 0.02048 0.02067 0.02079 Eigenvalues --- 0.02129 0.02142 0.02154 0.02175 0.02186 Eigenvalues --- 0.02194 0.02202 0.02213 0.02229 0.02233 Eigenvalues --- 0.02253 0.02256 0.02277 0.02302 0.02412 Eigenvalues --- 0.02462 0.02493 0.03115 0.04578 0.04686 Eigenvalues --- 0.04889 0.05098 0.05480 0.05557 0.05583 Eigenvalues --- 0.05799 0.06044 0.06132 0.06658 0.07230 Eigenvalues --- 0.07389 0.08472 0.08608 0.09865 0.12568 Eigenvalues --- 0.15065 0.15477 0.15813 0.15927 0.15946 Eigenvalues --- 0.15995 0.16001 0.16002 0.16010 0.16018 Eigenvalues --- 0.16019 0.16124 0.16159 0.16872 0.18533 Eigenvalues --- 0.19083 0.19248 0.20680 0.21945 0.22045 Eigenvalues --- 0.22264 0.22815 0.22977 0.23355 0.23741 Eigenvalues --- 0.23967 0.24561 0.24679 0.24807 0.24963 Eigenvalues --- 0.25064 0.25145 0.25820 0.26274 0.26576 Eigenvalues --- 0.27194 0.28260 0.29382 0.29606 0.30945 Eigenvalues --- 0.32120 0.33559 0.34449 0.34487 0.34528 Eigenvalues --- 0.34628 0.34684 0.34807 0.34908 0.35347 Eigenvalues --- 0.35415 0.35442 0.35462 0.35495 0.35553 Eigenvalues --- 0.35689 0.35970 0.35996 0.36404 0.36944 Eigenvalues --- 0.39439 0.40772 0.41106 0.41993 0.42322 Eigenvalues --- 0.42886 0.43974 0.45344 0.45618 0.46548 Eigenvalues --- 0.46756 0.46814 0.47035 0.47406 0.47532 Eigenvalues --- 0.47944 0.48426 0.49120 0.51259 0.51494 Eigenvalues --- 0.52340 0.53738 0.54081 0.56112 0.59190 Eigenvalues --- 0.64108 0.67620 1.26423 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 67 66 65 64 63 62 61 60 59 58 RFO step: Lambda=-3.59064111D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.13165512D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002774 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28399 0.00000 0.00000 0.00000 0.00000 3.28399 R2 3.24078 -0.00000 0.00000 0.00000 0.00000 3.24078 R3 2.56039 -0.00000 0.00000 0.00000 0.00000 2.56040 R4 2.54003 -0.00000 0.00000 0.00000 0.00000 2.54003 R5 2.65202 0.00000 0.00000 0.00000 0.00000 2.65202 R6 1.84701 0.00000 0.00000 0.00000 0.00000 1.84701 R7 2.55187 0.00000 0.00000 0.00000 0.00000 2.55187 R8 2.54375 -0.00000 0.00000 -0.00000 -0.00000 2.54375 R9 2.73198 -0.00000 0.00000 -0.00000 -0.00000 2.73198 R10 2.49770 -0.00000 0.00000 -0.00000 -0.00000 2.49770 R11 2.56659 0.00000 0.00000 0.00000 0.00000 2.56659 R12 2.49786 -0.00000 0.00000 -0.00000 -0.00000 2.49785 R13 2.46561 -0.00000 0.00000 -0.00000 -0.00000 2.46561 R14 2.60519 0.00000 0.00000 -0.00000 -0.00000 2.60519 R15 2.19787 -0.00000 0.00000 -0.00000 -0.00000 2.19787 R16 2.04441 -0.00000 0.00000 -0.00000 -0.00000 2.04441 R17 2.04293 -0.00000 0.00000 0.00000 0.00000 2.04293 R18 2.93706 -0.00000 0.00000 -0.00000 -0.00000 2.93706 R19 2.06209 0.00000 0.00000 0.00000 0.00000 2.06209 R20 2.06233 0.00000 0.00000 0.00000 0.00000 2.06233 R21 2.95973 0.00000 0.00000 0.00000 0.00000 2.95973 R22 2.88182 0.00000 0.00000 -0.00000 -0.00000 2.88182 R23 2.89967 -0.00000 0.00000 -0.00000 -0.00000 2.89967 R24 2.84265 0.00000 0.00000 -0.00000 -0.00000 2.84265 R25 2.06638 0.00000 0.00000 0.00000 0.00000 2.06638 R26 2.06435 -0.00000 0.00000 -0.00000 -0.00000 2.06435 R27 2.06555 0.00000 0.00000 0.00000 0.00000 2.06555 R28 2.06492 0.00000 0.00000 0.00000 0.00000 2.06492 R29 2.59246 -0.00000 0.00000 -0.00000 -0.00000 2.59246 R30 2.04197 0.00000 0.00000 0.00000 0.00000 2.04197 R31 2.77702 -0.00000 0.00000 -0.00000 -0.00000 2.77702 R32 2.70086 -0.00000 0.00000 0.00000 0.00000 2.70086 R33 2.65142 -0.00000 0.00000 -0.00000 -0.00000 2.65142 R34 2.65026 -0.00000 0.00000 -0.00000 -0.00000 2.65026 R35 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0.01275 D103 0.00008 0.00000 0.00000 -0.00000 -0.00000 0.00008 D104 3.14111 -0.00000 0.00000 -0.00000 -0.00000 3.14111 D105 -0.01083 -0.00000 0.00000 0.00000 0.00000 -0.01083 D106 3.12856 -0.00000 0.00000 0.00000 0.00000 3.12856 D107 -3.13886 -0.00000 0.00000 0.00000 0.00000 -3.13885 D108 0.00054 -0.00000 0.00000 0.00000 0.00000 0.00054 D109 3.14109 -0.00000 0.00000 -0.00000 -0.00000 3.14109 D110 -0.00063 -0.00000 0.00000 0.00000 0.00000 -0.00063 D111 0.00006 0.00000 0.00000 -0.00000 -0.00000 0.00006 D112 3.14153 0.00000 0.00000 0.00000 0.00000 3.14153 D113 -3.14116 -0.00000 0.00000 0.00000 0.00000 -3.14116 D114 0.00016 0.00000 0.00000 0.00000 0.00000 0.00016 D115 0.00055 -0.00000 0.00000 -0.00000 -0.00000 0.00055 D116 -3.14131 -0.00000 0.00000 0.00000 0.00000 -3.14131 D117 0.00006 0.00000 0.00000 0.00000 0.00000 0.00006 D118 -3.14080 0.00000 0.00000 0.00000 0.00000 -3.14080 D119 -3.14126 0.00000 0.00000 -0.00000 -0.00000 -3.14126 D120 0.00106 0.00000 0.00000 -0.00000 -0.00000 0.00106 D121 3.13882 -0.00000 0.00000 -0.00000 -0.00000 3.13882 D122 -0.00061 -0.00000 0.00000 -0.00000 -0.00000 -0.00061 D123 -0.00349 0.00000 0.00000 -0.00000 -0.00000 -0.00349 D124 3.14026 -0.00000 0.00000 -0.00000 -0.00000 3.14026 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000165 0.000006 NO RMS Displacement 0.000028 0.000004 NO Predicted change in Energy=-1.509509D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965002 7.977808 6.696178 2 9 0 -2.000555 10.814030 2.790447 3 9 0 2.384596 9.355882 -0.047431 4 8 0 1.084289 8.430108 4.473324 5 7 0 1.112230 11.209734 5.093614 6 7 0 2.117112 10.937279 5.953580 7 7 0 2.694584 12.634688 4.573023 8 7 0 -0.488042 7.380426 6.491698 9 7 0 3.764717 4.202455 11.976113 10 6 0 3.038849 11.816509 5.600994 11 6 0 1.474404 12.219258 4.280183 12 6 0 -0.110569 10.438698 5.111384 13 6 0 -0.053996 9.196425 4.179093 14 6 0 -1.351648 8.342113 4.377330 15 6 0 -1.365899 7.116374 3.454368 16 6 0 -1.473549 7.894168 5.808170 17 6 0 -2.183208 7.277923 8.052647 18 6 0 -0.863213 7.031636 7.771602 19 6 0 2.980862 4.684895 11.265098 20 6 0 0.124511 6.436283 8.682369 21 6 0 -0.109832 6.366585 10.063976 22 6 0 0.820469 5.791122 10.913782 23 6 0 2.016709 5.277015 10.391876 24 6 0 2.266415 5.348562 9.014408 25 6 0 1.326434 5.923410 8.173219 26 6 0 0.067776 9.647529 2.727446 27 6 0 1.184460 9.289986 1.969985 28 6 0 1.297015 9.716452 0.655300 29 6 0 0.330567 10.498861 0.042115 30 6 0 -0.788110 10.862854 0.785098 31 6 0 -0.898398 10.436318 2.098822 32 1 0 3.991812 11.872402 6.110062 33 1 0 0.826359 12.616687 3.511549 34 1 0 0.907649 7.989445 5.327673 35 1 0 -2.211409 8.975224 4.141364 36 1 0 -2.733400 7.070028 8.959114 37 1 0 -1.019814 6.780998 10.485382 38 1 0 0.631585 5.744552 11.980856 39 1 0 3.191744 4.951476 8.610883 40 1 0 1.515243 5.972315 7.106716 41 1 0 1.959312 8.679505 2.416377 42 1 0 0.452554 10.813422 -0.988215 43 1 0 -1.576569 11.472908 0.358253 44 1 0 -0.940314 11.089419 4.830621 45 1 0 -0.256495 10.114572 6.143208 46 1 0 -0.483917 6.497373 3.634079 47 1 0 -2.259244 6.513436 3.636407 48 1 0 -1.368435 7.423864 2.405819 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.922301 0.000000 3 F 8.717427 5.423033 0.000000 4 O 4.641381 4.246342 4.794275 0.000000 5 N 5.444022 3.892375 5.611241 2.848133 0.000000 6 N 5.927715 5.193821 6.211642 3.089302 1.350393 7 N 7.630546 5.341975 5.674086 4.503496 2.192111 8 N 2.556170 5.270350 7.410444 2.765482 4.379396 9 N 9.349873 12.701485 13.154016 9.019400 10.173811 10 C 7.209805 5.856597 6.195760 4.069356 2.082660 11 C 6.598125 4.033524 5.268359 3.814072 1.346097 12 C 4.088440 3.016566 5.831955 2.422651 1.445700 13 C 4.036669 2.886880 4.882178 1.403391 2.499969 14 C 2.848277 3.008264 5.879265 2.439416 3.847988 15 C 3.715983 3.810019 5.598589 2.961012 5.058048 16 C 1.737811 4.232019 7.163096 2.934549 4.264952 17 C 1.714949 6.342568 9.528589 4.981528 5.922409 18 C 2.543481 6.357040 8.779958 4.077638 5.341395 19 C 8.189726 11.584495 12.253447 7.984473 9.173469 20 C 3.983259 7.641683 9.478473 4.755268 6.053147 21 C 4.700011 8.732630 10.835064 6.077783 7.046562 22 C 6.074502 9.958733 11.631948 6.965153 7.957440 23 C 6.765346 10.226371 11.213903 6.770573 8.005425 24 C 6.297209 9.317514 9.909062 5.613804 7.145496 25 C 4.981829 7.997578 8.971101 4.475644 6.121689 26 C 5.266550 2.375434 3.626658 2.358708 3.021609 27 C 6.424698 3.624940 2.348326 2.648798 3.667112 28 C 7.594727 4.078909 1.344125 4.034506 4.686435 29 C 7.841750 3.617567 2.352329 4.948076 5.160812 30 C 6.928435 2.343892 3.609727 4.798661 4.721750 31 C 5.608101 1.354903 4.068389 3.687029 3.689116 32 H 7.994289 6.931699 6.843299 4.793953 3.124786 33 H 6.784945 3.429431 5.072207 4.303368 2.136391 34 H 4.107355 4.782619 5.739361 0.977393 3.235259 35 H 2.844260 2.291429 6.230101 3.356930 4.116600 36 H 2.449201 7.253073 10.608339 6.045402 6.846030 37 H 4.424271 8.742953 11.364866 6.579640 7.295922 38 H 6.771314 10.820877 12.680475 7.986250 8.805302 39 H 7.122520 9.757406 9.747650 5.801865 7.474045 40 H 4.925762 7.377887 7.961539 3.627839 5.625439 41 H 6.561855 4.514052 2.590116 2.249199 3.779842 42 H 8.875263 4.505112 2.596590 5.992302 6.130325 43 H 7.369719 2.555279 4.509679 5.768241 5.451838 44 H 4.154731 2.315655 6.152687 3.361341 2.072818 45 H 3.493930 3.843435 6.773107 2.724635 2.043144 46 H 4.209979 4.652466 5.472929 2.626608 5.185005 47 H 3.464776 4.390635 6.573842 3.943764 5.962005 48 H 4.611188 3.469977 4.882251 3.361988 5.264101 6 7 8 9 10 6 N 0.000000 7 N 2.262876 0.000000 8 N 4.441577 6.435658 0.000000 9 N 9.183864 11.271799 7.633103 0.000000 10 C 1.321727 1.358182 5.736824 9.957049 0.000000 11 C 2.203814 1.321808 5.670651 11.346452 2.086681 12 C 2.433195 3.602927 3.376504 10.051520 3.472307 13 C 3.300468 4.419449 2.972270 10.015778 4.295619 14 C 4.609962 5.902244 2.478146 10.052634 5.731078 15 C 5.742538 6.941952 3.172653 10.365051 6.789778 16 C 4.708982 6.432064 1.304747 8.894475 5.982426 17 C 6.024095 8.037136 2.306655 7.760792 7.340248 18 C 5.238472 7.367701 1.378609 6.862937 6.544665 19 C 8.249279 10.395433 6.487260 1.163064 9.107434 20 C 5.628119 7.868432 2.462858 5.393499 6.850918 21 C 6.538034 8.792294 3.732572 4.832375 7.715833 22 C 7.264147 9.515878 4.877799 3.510128 8.333800 23 C 7.193549 9.404994 5.090138 2.592299 8.170820 24 C 6.373753 8.543820 4.252008 3.511433 7.354073 25 C 5.539933 7.737861 2.871016 4.834140 6.654121 26 C 4.033754 4.385133 4.429253 11.351390 4.667872 27 C 4.410492 4.499257 5.185515 11.517954 4.796489 28 C 5.498613 5.081127 6.535058 12.831777 5.648373 29 C 6.191072 5.538904 7.210540 13.923305 6.322352 30 C 5.929507 5.442144 6.691982 13.795940 6.224784 31 C 4.919697 4.885082 5.366957 12.576428 5.447207 32 H 2.100819 2.150900 6.355516 9.658685 1.081856 33 H 3.232641 2.148794 6.166633 12.291545 3.146614 34 H 3.247197 5.033976 1.916719 8.167367 4.388980 35 H 5.086244 6.135697 3.322264 10.948821 6.145619 36 H 6.893210 8.925595 3.350540 7.716915 8.192980 37 H 6.903058 9.111445 4.073280 5.635858 8.104713 38 H 8.093162 10.325014 5.836138 3.492077 9.130510 39 H 6.636711 8.693861 4.891990 3.494868 7.497432 40 H 5.132528 7.224794 2.524713 5.648324 6.224402 41 H 4.199315 4.564561 4.928021 10.709435 4.598694 42 H 7.139650 6.266664 8.283675 14.924781 7.149321 43 H 6.725909 6.112018 7.453351 14.709299 6.993317 44 H 3.260680 3.958117 4.089053 10.982970 4.117751 45 H 2.519289 4.186327 2.765974 9.227461 3.748317 46 H 5.644307 6.975036 2.990951 9.638831 6.676216 47 H 6.640193 7.930156 3.470088 10.544166 7.749321 48 H 6.089313 6.953962 4.179878 11.327720 6.994901 11 12 13 14 15 11 C 0.000000 12 C 2.524565 0.000000 13 C 3.388768 1.554223 0.000000 14 C 4.798777 2.544559 1.566221 0.000000 15 C 5.898196 3.919106 2.563772 1.534438 0.000000 16 C 5.452666 2.969488 2.522874 1.504266 2.481318 17 C 7.212933 4.789296 4.818569 3.915603 4.673143 18 C 6.675768 4.387631 4.271682 3.671104 4.347228 19 C 10.383886 8.973929 8.931726 8.921168 9.263581 20 C 7.392175 5.369034 5.284860 4.934025 5.478672 21 C 8.379490 6.411730 6.530158 6.146769 6.769550 22 C 9.260303 7.492305 7.597159 7.345125 7.885390 23 C 9.265075 7.684522 7.632055 7.544231 7.934374 24 C 8.381326 6.840551 6.600805 6.599562 6.872620 25 C 7.403737 5.641599 5.345209 5.237464 5.562318 26 C 3.317135 2.518118 1.524993 2.537912 2.998431 27 C 3.741887 3.586785 2.534302 3.622929 3.665011 28 C 4.408547 4.728596 3.809564 4.770507 4.656855 29 C 4.714801 5.088783 4.354173 5.125964 5.095359 30 C 4.378861 4.399514 3.851638 4.424460 4.636265 31 C 3.683396 3.113874 2.564737 3.127735 3.616364 32 H 3.131471 4.458968 5.220925 6.634596 7.640522 33 H 1.081069 2.860234 3.594278 4.874964 5.921377 34 H 4.394288 2.661276 1.923746 2.476278 3.072547 35 H 4.912051 2.737924 2.169052 1.093480 2.154570 36 H 8.130964 5.747366 5.877871 4.951786 5.672251 37 H 8.619762 6.563944 6.821757 6.313121 7.047511 38 H 10.096164 8.353170 8.558794 8.276119 8.864132 39 H 8.632778 7.298038 6.942274 7.075436 7.214467 40 H 6.856767 5.154919 4.629078 4.613519 4.790563 41 H 4.029734 3.826516 2.725396 3.862852 3.818092 42 H 5.547664 6.136989 5.438046 6.176697 6.059000 43 H 5.024640 5.080453 4.701002 5.099554 5.348804 44 H 2.722201 1.091212 2.189401 2.814669 4.226143 45 H 3.300996 1.091336 2.177555 2.731171 4.177299 46 H 6.082141 4.225620 2.786890 2.169896 1.092406 47 H 6.849159 4.711692 3.515118 2.171809 1.093040 48 H 5.881393 4.241643 2.830940 2.174930 1.092708 16 17 18 19 20 16 C 0.000000 17 C 2.433321 0.000000 18 C 2.229695 1.371871 0.000000 19 C 7.740754 6.611449 5.699879 0.000000 20 C 3.597256 2.535838 1.469538 4.230436 0.000000 21 C 4.722830 3.029005 2.502969 3.717952 1.403073 22 C 5.979348 4.406671 3.774514 2.452439 2.424829 23 C 6.327855 5.207199 4.270653 1.429236 2.801201 24 C 5.545034 4.944346 3.764555 2.452855 2.425105 25 C 4.161400 3.763885 2.486768 3.718974 1.402459 26 C 3.865336 6.248178 5.757878 10.295889 6.765829 27 C 4.872882 7.237980 6.553768 10.527728 7.370428 28 C 6.127709 8.531068 7.906743 11.862535 8.750321 29 C 6.579259 8.992338 8.555217 12.914396 9.549922 30 C 5.874877 8.222852 7.968382 12.735884 9.099138 31 C 4.533496 6.861066 6.616157 11.495571 7.771082 32 H 6.766657 7.938119 7.054431 8.902622 7.150117 33 H 5.732907 7.627677 7.224645 11.299236 8.088718 34 H 2.431061 4.181524 3.166408 7.104314 3.778836 35 H 2.119283 4.263773 4.332874 9.803785 5.702936 36 H 3.492117 1.080562 2.215685 6.607512 2.940388 37 H 4.829217 2.742010 2.729825 4.583342 2.163138 38 H 6.866913 5.070021 4.648529 2.674750 3.408171 39 H 6.187050 5.883374 4.634019 2.675892 3.408471 40 H 3.783202 4.034592 2.687245 4.593216 2.152228 41 H 4.889330 7.133894 6.273799 9.762190 6.903709 42 H 7.643478 10.059035 9.631591 13.931793 10.620130 43 H 6.520704 8.784623 8.671305 13.631089 9.876851 44 H 3.383721 5.143320 5.012078 9.889189 6.133637 45 H 2.554146 3.924889 3.538964 8.136070 4.485791 46 H 2.767143 4.797978 4.189081 8.574510 5.085189 47 H 2.690779 4.482566 4.395142 9.433939 5.581217 48 H 3.436310 5.707173 5.403769 10.242323 6.526813 21 22 23 24 25 21 C 0.000000 22 C 1.385203 0.000000 23 C 2.411816 1.402741 0.000000 24 C 2.790074 2.427806 1.401745 0.000000 25 C 2.415414 2.790016 2.411793 1.386223 0.000000 26 C 8.038708 9.080448 9.035664 7.927233 6.716378 27 C 8.702537 9.610726 9.366153 8.144283 7.059327 28 C 10.085833 10.994170 10.725086 9.481186 8.420638 29 C 10.849303 11.857318 11.714449 10.524977 9.383036 30 C 10.333155 11.441165 11.461187 10.366247 9.135302 31 C 8.979323 10.111176 10.192693 9.150226 7.887618 32 H 7.922811 8.373477 8.107656 7.346612 6.837496 33 H 9.103545 10.068835 10.130480 9.229348 8.171976 34 H 5.108964 6.003736 5.850935 4.734187 3.541329 35 H 6.804334 8.074432 8.403727 7.546532 6.171366 36 H 2.932348 4.252801 5.275532 5.288162 4.291226 37 H 1.085076 2.133079 3.389864 3.874911 3.403885 38 H 2.147336 1.084662 2.159171 3.410175 3.874649 39 H 3.874844 3.410468 2.158383 1.084778 2.148391 40 H 3.397309 3.874184 3.395172 2.143039 1.084191 41 H 8.253286 9.046857 8.671149 7.397534 6.413878 42 H 11.926507 12.923483 12.751661 11.541545 10.421504 43 H 11.064670 12.224880 12.327787 11.278527 10.014891 44 H 7.098090 8.256947 8.570623 7.793884 6.557344 45 H 5.425988 6.527669 6.827928 6.109314 4.918582 46 H 6.442098 7.429287 7.308230 6.150775 4.920427 47 H 6.779026 7.935148 8.090048 7.124705 5.812735 48 H 7.832579 8.935468 8.935618 7.822561 6.540381 26 27 28 29 30 26 C 0.000000 27 C 1.395911 0.000000 28 C 2.410304 1.386701 0.000000 29 C 2.829280 2.430473 1.386428 0.000000 30 C 2.445868 2.787276 2.383030 1.391386 0.000000 31 C 1.396727 2.380961 2.724299 2.396730 1.385629 32 H 5.638281 5.629417 6.454803 7.218817 7.226485 33 H 3.163252 3.683965 4.097687 4.094871 3.621598 34 H 3.196219 3.611384 4.996522 5.879398 5.636228 35 H 2.765112 4.043005 5.001110 5.058355 4.105295 36 H 7.302314 8.314190 9.602142 10.032830 9.218689 37 H 8.341788 9.146903 10.517372 11.167268 10.526668 38 H 10.058664 10.634534 12.020275 12.854089 12.391834 39 H 8.150271 8.182504 9.465003 10.601113 10.584259 40 H 5.897488 6.123917 7.462369 8.473586 8.317792 41 H 2.147496 1.082750 2.148322 3.405875 3.869937 42 H 3.913246 3.406977 2.148860 1.084163 2.164793 43 H 3.413056 3.871190 3.380956 2.164689 1.084449 44 H 2.742013 3.991975 4.931935 4.989358 4.054720 45 H 3.462761 4.491334 5.717432 6.141308 5.436165 46 H 3.324130 3.653954 4.733637 5.438520 5.221748 47 H 4.007964 4.727080 5.638554 5.958999 5.404779 48 H 2.666615 3.192121 3.927455 4.234302 3.845799 31 32 33 34 35 31 C 0.000000 32 H 6.485873 0.000000 33 H 3.118428 4.162490 0.000000 34 H 4.435591 5.020115 4.971547 0.000000 35 H 2.833861 7.123859 4.783822 3.479599 0.000000 36 H 7.858928 8.741188 8.550630 5.223977 5.207011 37 H 9.149344 8.377483 9.278899 5.637147 6.817704 38 H 11.045728 9.127315 10.908406 7.027133 8.943013 39 H 9.445617 7.402258 9.505457 5.022530 8.084628 40 H 7.129655 6.475935 7.586004 2.757349 5.630160 41 H 3.369531 5.288569 4.240800 3.171407 4.523045 42 H 3.390734 8.002082 4.862034 6.933426 6.065332 43 H 2.136356 8.015595 4.126205 6.557514 4.577486 44 H 2.809097 5.155182 2.682094 3.643058 2.561363 45 H 4.107629 4.597736 3.789298 2.556657 3.021123 46 H 4.247834 7.419810 6.259221 2.651602 3.062893 47 H 4.427761 8.597278 6.840044 3.881777 2.513497 48 H 3.064320 7.889433 5.745013 3.746688 2.475770 36 37 38 39 40 36 H 0.000000 37 H 2.312879 0.000000 38 H 4.712848 2.457190 0.000000 39 H 6.302131 4.959649 4.305822 0.000000 40 H 4.763121 4.300682 4.958828 2.472910 0.000000 41 H 8.210930 8.808426 10.092377 7.334098 5.433724 42 H 11.095614 12.250377 13.925599 11.576193 9.491761 43 H 9.731311 11.175095 13.144387 11.548670 9.238916 44 H 6.034494 7.109510 9.064454 8.308948 6.115155 45 H 4.830490 5.527192 7.346012 6.681117 4.607135 46 H 5.808968 6.878080 8.454571 6.377214 4.041229 47 H 5.372693 6.965360 8.864418 7.543103 5.155832 48 H 6.703283 8.112592 9.924792 8.087691 5.702721 41 42 43 44 45 41 H 0.000000 42 H 4.291289 0.000000 43 H 4.953930 2.522943 0.000000 44 H 4.477062 5.989583 4.533647 0.000000 45 H 4.567109 7.200579 6.087148 1.772236 0.000000 46 H 3.494834 6.393032 6.056474 4.767274 4.408127 47 H 4.896584 6.872470 5.984037 4.909719 4.823197 48 H 3.556775 5.130748 4.542093 4.415795 4.737552 46 47 48 46 H 0.000000 47 H 1.775401 0.000000 48 H 1.774650 1.771091 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2295883 0.0722156 0.0655257 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2348994895 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-53453.chk" B after Tr= 0.000025 0.000006 -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= 40649283. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 251. Iteration 1 A*A^-1 deviation from orthogonality is 2.32D-15 for 1362 733. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 251. Iteration 1 A^-1*A deviation from orthogonality is 2.48D-15 for 3053 2483. Error on total polarization charges = 0.00935 SCF Done: E(RAPF) = -1794.20712089 A.U. after 3 cycles NFock= 3 Conv=0.99D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000011 0.000000231 0.000000033 2 9 0.000000283 0.000000814 0.000000446 3 9 0.000000007 0.000000679 0.000000077 4 8 -0.000000059 0.000000062 0.000000002 5 7 0.000000527 -0.000000195 0.000000738 6 7 0.000000130 -0.000000168 0.000000191 7 7 0.000000854 -0.000000033 0.000000629 8 7 -0.000000144 -0.000000046 -0.000000247 9 7 -0.000000417 -0.000001677 -0.000000836 10 6 0.000000382 -0.000000546 0.000000607 11 6 0.000000243 -0.000000137 0.000000614 12 6 0.000000385 0.000000282 0.000000349 13 6 0.000000036 0.000000250 0.000000123 14 6 -0.000000063 0.000000397 0.000000007 15 6 -0.000000289 0.000000640 -0.000000209 16 6 -0.000000076 0.000000151 0.000000036 17 6 -0.000000161 -0.000000100 -0.000000136 18 6 -0.000000109 -0.000000200 -0.000000362 19 6 -0.000000585 -0.000001274 -0.000000940 20 6 -0.000000216 -0.000000538 -0.000000439 21 6 -0.000000183 -0.000000808 -0.000000240 22 6 -0.000000184 -0.000001089 -0.000000523 23 6 -0.000000211 -0.000001198 -0.000000554 24 6 -0.000000345 -0.000000918 -0.000000466 25 6 -0.000000247 -0.000000605 -0.000000536 26 6 0.000000086 0.000000535 0.000000158 27 6 -0.000000044 0.000000499 0.000000197 28 6 0.000000041 0.000000741 0.000000140 29 6 0.000000134 0.000000970 0.000000351 30 6 0.000000157 0.000000994 0.000000551 31 6 0.000000224 0.000000743 0.000000329 32 1 0.000000515 -0.000000614 0.000000506 33 1 0.000000519 0.000000334 0.000000661 34 1 -0.000000060 -0.000000039 -0.000000143 35 1 0.000000062 0.000000593 0.000000159 36 1 -0.000000171 -0.000000188 -0.000000172 37 1 -0.000000134 -0.000000742 -0.000000276 38 1 -0.000000257 -0.000001219 -0.000000543 39 1 -0.000000440 -0.000000928 -0.000000731 40 1 -0.000000301 -0.000000450 -0.000000471 41 1 -0.000000063 0.000000310 -0.000000005 42 1 0.000000161 0.000001144 0.000000390 43 1 0.000000294 0.000001188 0.000000563 44 1 0.000000360 0.000000277 0.000000553 45 1 0.000000250 -0.000000029 0.000000224 46 1 -0.000000327 0.000000446 -0.000000337 47 1 -0.000000318 0.000000689 -0.000000305 48 1 -0.000000237 0.000000771 -0.000000161 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001677 RMS 0.000000501 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000297 RMS 0.000000056 Search for a local minimum. Step number 68 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 68 DE= -2.27D-12 DEPred=-1.51D-11 R= 1.51D-01 Trust test= 1.51D-01 RLast= 9.57D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 0 -1 -1 ITU= 0 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 ITU= 0 0 -1 0 0 -1 0 0 0 0 0 0 0 0 0 1 0 0 1 1 ITU= -1 1 -1 1 -1 -1 1 0 Eigenvalues --- 0.00210 0.00246 0.00313 0.00386 0.00559 Eigenvalues --- 0.00796 0.00937 0.01254 0.01448 0.01636 Eigenvalues --- 0.01795 0.01923 0.02047 0.02067 0.02079 Eigenvalues --- 0.02129 0.02139 0.02154 0.02175 0.02185 Eigenvalues --- 0.02194 0.02202 0.02213 0.02229 0.02233 Eigenvalues --- 0.02254 0.02255 0.02279 0.02299 0.02412 Eigenvalues --- 0.02461 0.02491 0.03113 0.04561 0.04695 Eigenvalues --- 0.04891 0.05089 0.05484 0.05550 0.05580 Eigenvalues --- 0.05865 0.06012 0.06129 0.06657 0.07253 Eigenvalues --- 0.07382 0.08470 0.08585 0.09854 0.12579 Eigenvalues --- 0.15098 0.15511 0.15732 0.15924 0.15946 Eigenvalues --- 0.15995 0.16001 0.16002 0.16009 0.16019 Eigenvalues --- 0.16019 0.16124 0.16166 0.16889 0.18397 Eigenvalues --- 0.19021 0.19250 0.20710 0.21961 0.21998 Eigenvalues --- 0.22073 0.22782 0.22980 0.23366 0.23746 Eigenvalues --- 0.23970 0.24492 0.24679 0.24809 0.24964 Eigenvalues --- 0.25065 0.25145 0.25823 0.26241 0.26579 Eigenvalues --- 0.27212 0.28272 0.29380 0.29659 0.30966 Eigenvalues --- 0.32114 0.33537 0.34450 0.34487 0.34524 Eigenvalues --- 0.34605 0.34688 0.34813 0.34923 0.35348 Eigenvalues --- 0.35415 0.35438 0.35461 0.35495 0.35554 Eigenvalues --- 0.35689 0.35972 0.36009 0.36397 0.36875 Eigenvalues --- 0.39427 0.40744 0.41036 0.41924 0.42322 Eigenvalues --- 0.42866 0.43810 0.45335 0.45591 0.46549 Eigenvalues --- 0.46721 0.46802 0.47017 0.47405 0.47539 Eigenvalues --- 0.47933 0.48360 0.49201 0.51184 0.51319 Eigenvalues --- 0.52241 0.53689 0.54079 0.56137 0.59243 Eigenvalues --- 0.64310 0.67624 1.26367 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 68 67 66 65 64 63 62 61 60 59 RFO step: Lambda=-5.82237081D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.10168231D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003443 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28399 -0.00000 0.00000 -0.00000 -0.00000 3.28399 R2 3.24078 -0.00000 0.00000 -0.00000 -0.00000 3.24078 R3 2.56040 -0.00000 0.00000 -0.00000 -0.00000 2.56039 R4 2.54003 0.00000 0.00000 -0.00000 -0.00000 2.54003 R5 2.65202 -0.00000 0.00000 -0.00000 -0.00000 2.65202 R6 1.84701 -0.00000 0.00000 -0.00000 -0.00000 1.84700 R7 2.55187 -0.00000 0.00000 -0.00000 -0.00000 2.55187 R8 2.54375 0.00000 0.00000 -0.00000 -0.00000 2.54375 R9 2.73198 -0.00000 0.00000 0.00000 0.00000 2.73198 R10 2.49770 -0.00000 0.00000 0.00000 0.00000 2.49770 R11 2.56659 0.00000 0.00000 0.00000 0.00000 2.56659 R12 2.49785 0.00000 0.00000 0.00000 0.00000 2.49786 R13 2.46561 -0.00000 0.00000 0.00000 0.00000 2.46561 R14 2.60519 -0.00000 0.00000 -0.00000 -0.00000 2.60519 R15 2.19787 0.00000 0.00000 0.00000 0.00000 2.19787 R16 2.04441 0.00000 0.00000 0.00000 0.00000 2.04441 R17 2.04293 0.00000 0.00000 -0.00000 -0.00000 2.04293 R18 2.93706 0.00000 0.00000 0.00000 0.00000 2.93706 R19 2.06209 -0.00000 0.00000 -0.00000 -0.00000 2.06209 R20 2.06233 -0.00000 0.00000 -0.00000 -0.00000 2.06233 R21 2.95973 0.00000 0.00000 -0.00000 -0.00000 2.95973 R22 2.88182 0.00000 0.00000 -0.00000 -0.00000 2.88182 R23 2.89967 -0.00000 0.00000 0.00000 0.00000 2.89967 R24 2.84265 0.00000 0.00000 0.00000 0.00000 2.84265 R25 2.06638 -0.00000 0.00000 -0.00000 -0.00000 2.06638 R26 2.06435 0.00000 0.00000 0.00000 0.00000 2.06435 R27 2.06555 -0.00000 0.00000 -0.00000 -0.00000 2.06555 R28 2.06492 0.00000 0.00000 -0.00000 -0.00000 2.06492 R29 2.59246 0.00000 0.00000 0.00000 0.00000 2.59246 R30 2.04197 0.00000 0.00000 -0.00000 -0.00000 2.04197 R31 2.77702 0.00000 0.00000 0.00000 0.00000 2.77702 R32 2.70086 -0.00000 0.00000 -0.00000 -0.00000 2.70086 R33 2.65142 0.00000 0.00000 0.00000 0.00000 2.65142 R34 2.65026 0.00000 0.00000 0.00000 0.00000 2.65026 R35 2.61765 -0.00000 0.00000 -0.00000 -0.00000 2.61765 R36 2.05050 0.00000 0.00000 -0.00000 -0.00000 2.05050 R37 2.65080 -0.00000 0.00000 0.00000 0.00000 2.65080 R38 2.04971 -0.00000 0.00000 -0.00000 -0.00000 2.04971 R39 2.64891 -0.00000 0.00000 -0.00000 -0.00000 2.64891 R40 2.61958 0.00000 0.00000 0.00000 0.00000 2.61958 R41 2.04993 -0.00000 0.00000 -0.00000 -0.00000 2.04993 R42 2.04882 -0.00000 0.00000 -0.00000 -0.00000 2.04882 R43 2.63789 -0.00000 0.00000 -0.00000 -0.00000 2.63789 R44 2.63943 -0.00000 0.00000 -0.00000 -0.00000 2.63943 R45 2.62049 0.00000 0.00000 0.00000 0.00000 2.62049 R46 2.04610 0.00000 0.00000 0.00000 0.00000 2.04610 R47 2.61997 0.00000 0.00000 0.00000 0.00000 2.61997 R48 2.62934 0.00000 0.00000 0.00000 0.00000 2.62934 R49 2.04877 0.00000 0.00000 0.00000 0.00000 2.04877 R50 2.61846 -0.00000 0.00000 -0.00000 -0.00000 2.61846 R51 2.04931 0.00000 0.00000 -0.00000 -0.00000 2.04931 A1 1.56409 0.00000 0.00000 0.00000 0.00000 1.56409 A2 1.85758 0.00000 0.00000 0.00000 0.00000 1.85758 A3 1.91338 0.00000 0.00000 0.00000 0.00000 1.91338 A4 2.11061 -0.00000 0.00000 -0.00000 -0.00000 2.11061 A5 2.25878 0.00000 0.00000 0.00000 0.00000 2.25878 A6 1.78733 0.00000 0.00000 0.00000 0.00000 1.78734 A7 1.78476 -0.00000 0.00000 0.00000 0.00000 1.78476 A8 1.96107 -0.00000 0.00000 -0.00000 -0.00000 1.96107 A9 2.01072 0.00000 0.00000 -0.00000 -0.00000 2.01072 A10 2.12132 0.00000 0.00000 -0.00000 -0.00000 2.12132 A11 2.15113 -0.00000 0.00000 0.00000 0.00000 2.15113 A12 1.92858 -0.00000 0.00000 -0.00000 -0.00000 1.92858 A13 2.14607 0.00000 0.00000 0.00000 0.00000 2.14607 A14 2.20848 -0.00000 0.00000 0.00000 0.00000 2.20848 A15 1.96939 -0.00000 0.00000 -0.00000 -0.00000 1.96939 A16 1.89858 0.00000 0.00000 0.00000 0.00000 1.89858 A17 1.85784 0.00000 0.00000 -0.00000 -0.00000 1.85784 A18 1.92835 0.00000 0.00000 0.00000 0.00000 1.92835 A19 1.91199 0.00000 0.00000 -0.00000 -0.00000 1.91199 A20 1.89515 -0.00000 0.00000 0.00000 0.00000 1.89515 A21 1.91794 -0.00000 0.00000 -0.00000 -0.00000 1.91794 A22 1.92584 -0.00000 0.00000 0.00000 0.00000 1.92584 A23 1.87165 0.00000 0.00000 -0.00000 -0.00000 1.87165 A24 1.90699 0.00000 0.00000 0.00000 0.00000 1.90700 A25 1.91502 -0.00000 0.00000 0.00000 0.00000 1.91502 A26 1.92623 -0.00000 0.00000 -0.00000 -0.00000 1.92623 A27 1.94689 -0.00000 0.00000 0.00000 0.00000 1.94689 A28 1.92833 0.00000 0.00000 0.00000 0.00000 1.92833 A29 1.88421 0.00000 0.00000 0.00000 0.00000 1.88421 A30 1.91082 -0.00000 0.00000 -0.00000 -0.00000 1.91082 A31 1.90224 0.00000 0.00000 -0.00000 -0.00000 1.90224 A32 1.89015 0.00000 0.00000 -0.00000 -0.00000 1.89015 A33 1.92431 -0.00000 0.00000 0.00000 0.00000 1.92431 A34 1.92629 0.00000 0.00000 -0.00000 -0.00000 1.92629 A35 1.93095 0.00000 0.00000 0.00000 0.00000 1.93096 A36 1.89643 -0.00000 0.00000 -0.00000 -0.00000 1.89643 A37 1.89567 -0.00000 0.00000 0.00000 0.00000 1.89567 A38 1.88930 -0.00000 0.00000 -0.00000 -0.00000 1.88930 A39 1.98177 0.00000 0.00000 0.00000 0.00000 1.98177 A40 2.14274 0.00000 0.00000 -0.00000 -0.00000 2.14274 A41 2.15838 -0.00000 0.00000 0.00000 0.00000 2.15838 A42 1.92822 -0.00000 0.00000 0.00000 0.00000 1.92822 A43 2.10590 -0.00000 0.00000 -0.00000 -0.00000 2.10590 A44 2.24879 0.00000 0.00000 0.00000 0.00000 2.24880 A45 1.98955 0.00000 0.00000 -0.00000 -0.00000 1.98955 A46 2.08860 -0.00000 0.00000 0.00000 0.00000 2.08861 A47 2.20493 0.00000 0.00000 0.00000 0.00000 2.20493 A48 2.11548 0.00000 0.00000 0.00000 0.00000 2.11548 A49 2.09345 0.00000 0.00000 0.00000 0.00000 2.09345 A50 2.07426 -0.00000 0.00000 -0.00000 -0.00000 2.07426 A51 2.10897 -0.00000 0.00000 0.00000 0.00000 2.10897 A52 2.09847 0.00000 0.00000 0.00000 0.00000 2.09847 A53 2.07560 -0.00000 0.00000 -0.00000 -0.00000 2.07560 A54 2.09063 0.00000 0.00000 0.00000 0.00000 2.09063 A55 2.09951 -0.00000 0.00000 -0.00000 -0.00000 2.09951 A56 2.09301 0.00000 0.00000 0.00000 0.00000 2.09301 A57 2.09417 -0.00000 0.00000 -0.00000 -0.00000 2.09417 A58 2.09597 -0.00000 0.00000 0.00000 0.00000 2.09597 A59 2.09304 0.00000 0.00000 -0.00000 -0.00000 2.09304 A60 2.09057 0.00000 0.00000 0.00000 0.00000 2.09057 A61 2.09303 0.00000 0.00000 0.00000 0.00000 2.09303 A62 2.09958 -0.00000 0.00000 -0.00000 -0.00000 2.09958 A63 2.10886 -0.00000 0.00000 0.00000 0.00000 2.10886 A64 2.08274 0.00000 0.00000 0.00000 0.00000 2.08274 A65 2.09156 -0.00000 0.00000 -0.00000 -0.00000 2.09156 A66 2.09976 -0.00000 0.00000 0.00000 0.00000 2.09976 A67 2.14152 0.00000 0.00000 -0.00000 -0.00000 2.14152 A68 2.04182 -0.00000 0.00000 0.00000 0.00000 2.04182 A69 2.09510 0.00000 0.00000 0.00000 0.00000 2.09510 A70 2.08655 -0.00000 0.00000 0.00000 0.00000 2.08655 A71 2.10154 0.00000 0.00000 -0.00000 -0.00000 2.10154 A72 2.07013 0.00000 0.00000 -0.00000 -0.00000 2.07013 A73 2.07623 0.00000 0.00000 0.00000 0.00000 2.07623 A74 2.13682 -0.00000 0.00000 -0.00000 -0.00000 2.13682 A75 2.06226 -0.00000 0.00000 0.00000 0.00000 2.06226 A76 2.10090 0.00000 0.00000 0.00000 0.00000 2.10090 A77 2.12003 0.00000 0.00000 -0.00000 -0.00000 2.12003 A78 2.08259 -0.00000 0.00000 -0.00000 -0.00000 2.08259 A79 2.11945 -0.00000 0.00000 -0.00000 -0.00000 2.11945 A80 2.08114 0.00000 0.00000 0.00000 0.00000 2.08114 A81 2.08334 0.00000 0.00000 -0.00000 -0.00000 2.08334 A82 2.05206 -0.00000 0.00000 0.00000 0.00000 2.05206 A83 2.14778 0.00000 0.00000 0.00000 0.00000 2.14778 A84 3.14103 -0.00000 0.00000 -0.00000 -0.00000 3.14103 A85 3.14245 0.00000 0.00000 -0.00000 -0.00000 3.14245 D1 0.00082 -0.00000 0.00000 -0.00000 -0.00000 0.00082 D2 3.11687 -0.00000 0.00000 -0.00001 -0.00001 3.11686 D3 0.00676 0.00000 0.00000 0.00000 0.00000 0.00676 D4 -3.11186 0.00000 0.00000 -0.00000 -0.00000 -3.11186 D5 1.27052 0.00000 0.00000 0.00001 0.00001 1.27053 D6 -0.83348 -0.00000 0.00000 0.00000 0.00000 -0.83348 D7 -2.93207 0.00000 0.00000 0.00000 0.00000 -2.93206 D8 0.00187 -0.00000 0.00000 0.00000 0.00000 0.00187 D9 3.11518 -0.00000 0.00000 -0.00000 -0.00000 3.11518 D10 -0.00285 0.00000 0.00000 -0.00000 -0.00000 -0.00285 D11 -3.13384 -0.00000 0.00000 -0.00000 -0.00000 -3.13384 D12 -3.11304 0.00000 0.00000 0.00000 0.00000 -3.11304 D13 0.03915 0.00000 0.00000 0.00000 0.00000 0.03915 D14 -1.56341 -0.00000 0.00000 -0.00003 -0.00003 -1.56343 D15 2.57341 -0.00000 0.00000 -0.00003 -0.00003 2.57338 D16 0.53432 -0.00000 0.00000 -0.00003 -0.00003 0.53429 D17 1.54371 -0.00000 0.00000 -0.00003 -0.00003 1.54368 D18 -0.60266 -0.00000 0.00000 -0.00003 -0.00003 -0.60270 D19 -2.64175 -0.00000 0.00000 -0.00003 -0.00003 -2.64179 D20 -0.00034 -0.00000 0.00000 -0.00000 -0.00000 -0.00034 D21 3.13368 0.00000 0.00000 -0.00000 -0.00000 3.13367 D22 -0.00129 0.00000 0.00000 0.00000 0.00000 -0.00129 D23 -3.13516 0.00000 0.00000 -0.00000 -0.00000 -3.13516 D24 0.00243 -0.00000 0.00000 0.00000 0.00000 0.00243 D25 3.13295 0.00000 0.00000 0.00000 0.00000 3.13295 D26 -0.00822 0.00000 0.00000 0.00000 0.00000 -0.00822 D27 -3.12400 0.00000 0.00000 0.00001 0.00001 -3.12400 D28 0.01375 0.00000 0.00000 -0.00000 -0.00000 0.01375 D29 3.14111 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0.00000 0.00000 0.00000 0.01275 D103 0.00008 -0.00000 0.00000 0.00000 0.00000 0.00008 D104 3.14111 0.00000 0.00000 0.00000 0.00000 3.14111 D105 -0.01083 0.00000 0.00000 -0.00000 -0.00000 -0.01083 D106 3.12856 0.00000 0.00000 -0.00000 -0.00000 3.12856 D107 -3.13885 0.00000 0.00000 -0.00000 -0.00000 -3.13886 D108 0.00054 -0.00000 0.00000 -0.00000 -0.00000 0.00054 D109 3.14109 0.00000 0.00000 0.00000 0.00000 3.14109 D110 -0.00063 0.00000 0.00000 -0.00000 -0.00000 -0.00063 D111 0.00006 -0.00000 0.00000 0.00000 0.00000 0.00006 D112 3.14153 -0.00000 0.00000 -0.00000 -0.00000 3.14153 D113 -3.14116 -0.00000 0.00000 -0.00000 -0.00000 -3.14116 D114 0.00016 -0.00000 0.00000 -0.00000 -0.00000 0.00016 D115 0.00055 -0.00000 0.00000 0.00000 0.00000 0.00055 D116 -3.14131 -0.00000 0.00000 -0.00000 -0.00000 -3.14131 D117 0.00006 -0.00000 0.00000 -0.00000 -0.00000 0.00006 D118 -3.14080 -0.00000 0.00000 -0.00000 -0.00000 -3.14080 D119 -3.14126 -0.00000 0.00000 0.00000 0.00000 -3.14126 D120 0.00106 -0.00000 0.00000 0.00000 0.00000 0.00106 D121 3.13882 -0.00000 0.00000 0.00000 0.00000 3.13882 D122 -0.00061 0.00000 0.00000 0.00000 0.00000 -0.00061 D123 -0.00349 -0.00000 0.00000 0.00000 0.00000 -0.00349 D124 3.14026 0.00000 0.00000 0.00000 0.00000 3.14026 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000201 0.000006 NO RMS Displacement 0.000034 0.000004 NO Predicted change in Energy=-2.496451D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965006 7.977805 6.696180 2 9 0 -2.000555 10.814041 2.790448 3 9 0 2.384579 9.355861 -0.047439 4 8 0 1.084285 8.430115 4.473324 5 7 0 1.112240 11.209731 5.093613 6 7 0 2.117101 10.937285 5.953605 7 7 0 2.694623 12.634649 4.573015 8 7 0 -0.488043 7.380437 6.491702 9 7 0 3.764727 4.202470 11.976112 10 6 0 3.038858 11.816494 5.601015 11 6 0 1.474444 12.219228 4.280162 12 6 0 -0.110567 10.438708 5.111380 13 6 0 -0.054001 9.196431 4.179093 14 6 0 -1.351654 8.342123 4.377335 15 6 0 -1.365912 7.116384 3.454373 16 6 0 -1.473551 7.894177 5.808175 17 6 0 -2.183211 7.277917 8.052647 18 6 0 -0.863214 7.031638 7.771604 19 6 0 2.980870 4.684907 11.265098 20 6 0 0.124512 6.436285 8.682370 21 6 0 -0.109856 6.366533 10.063971 22 6 0 0.820447 5.791073 10.913776 23 6 0 2.016715 5.277023 10.391876 24 6 0 2.266445 5.348624 9.014416 25 6 0 1.326461 5.923468 8.173227 26 6 0 0.067770 9.647530 2.727443 27 6 0 1.184449 9.289978 1.969981 28 6 0 1.297003 9.716439 0.655294 29 6 0 0.330557 10.498852 0.042109 30 6 0 -0.788116 10.862853 0.785095 31 6 0 -0.898402 10.436321 2.098820 32 1 0 3.991811 11.872386 6.110100 33 1 0 0.826419 12.616645 3.511505 34 1 0 0.907644 7.989452 5.327673 35 1 0 -2.211414 8.975236 4.141372 36 1 0 -2.733406 7.070018 8.959111 37 1 0 -1.019861 6.780899 10.485373 38 1 0 0.631543 5.744461 11.980844 39 1 0 3.191795 4.951583 8.610895 40 1 0 1.515290 5.972414 7.106729 41 1 0 1.959299 8.679495 2.416372 42 1 0 0.452542 10.813409 -0.988222 43 1 0 -1.576573 11.472910 0.358250 44 1 0 -0.940306 11.089436 4.830614 45 1 0 -0.256498 10.114585 6.143204 46 1 0 -0.483931 6.497379 3.634081 47 1 0 -2.259258 6.513449 3.636415 48 1 0 -1.368452 7.423873 2.405824 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.922311 0.000000 3 F 8.717425 5.423033 0.000000 4 O 4.641382 4.246341 4.794275 0.000000 5 N 5.444033 3.892381 5.611247 2.848123 0.000000 6 N 5.927711 5.193828 6.211680 3.089311 1.350392 7 N 7.630559 5.341990 5.674079 4.503470 2.192111 8 N 2.556170 5.270353 7.410440 2.765481 4.379390 9 N 9.349874 12.701487 13.154012 9.019400 10.173799 10 C 7.209805 5.856610 6.195791 4.069349 2.082660 11 C 6.598145 4.033536 5.268335 3.814042 1.346097 12 C 4.088454 3.016563 5.831957 2.422650 1.445700 13 C 4.036673 2.886879 4.882178 1.403391 2.499968 14 C 2.848276 3.008266 5.879262 2.439416 3.847986 15 C 3.715974 3.810018 5.598582 2.961016 5.058047 16 C 1.737810 4.232023 7.163093 2.934549 4.264951 17 C 1.714949 6.342577 9.528586 4.981530 5.922419 18 C 2.543481 6.357046 8.779955 4.077639 5.341397 19 C 8.189727 11.584497 12.253443 7.984473 9.173458 20 C 3.983259 7.641689 9.478470 4.755269 6.053146 21 C 4.700010 8.732652 10.835077 6.077801 7.046598 22 C 6.074502 9.958752 11.631958 6.965168 7.957468 23 C 6.765348 10.226375 11.213899 6.770574 8.005416 24 C 6.297213 9.317503 9.909042 5.613786 7.145451 25 C 4.981833 7.997566 8.971080 4.475624 6.121641 26 C 5.266553 2.375434 3.626658 2.358708 3.021613 27 C 6.424697 3.624939 2.348326 2.648797 3.667116 28 C 7.594727 4.078909 1.344125 4.034506 4.686442 29 C 7.841752 3.617567 2.352329 4.948075 5.160820 30 C 6.928440 2.343892 3.609728 4.798660 4.721759 31 C 5.608107 1.354903 4.068389 3.687029 3.689123 32 H 7.994283 6.931712 6.843345 4.793952 3.124786 33 H 6.784976 3.429444 5.072146 4.303328 2.136391 34 H 4.107355 4.782619 5.739358 0.977393 3.235250 35 H 2.844260 2.291433 6.230101 3.356930 4.116601 36 H 2.449199 7.253082 10.608336 6.045404 6.846042 37 H 4.424269 8.742990 11.364892 6.579671 7.295991 38 H 6.771312 10.820904 12.680494 7.986273 8.805351 39 H 7.122524 9.757383 9.747615 5.801834 7.473971 40 H 4.925768 7.377859 7.961501 3.627793 5.625352 41 H 6.561852 4.514052 2.590116 2.249198 3.779845 42 H 8.875264 4.505112 2.596591 5.992302 6.130333 43 H 7.369726 2.555280 4.509679 5.768241 5.451847 44 H 4.154755 2.315653 6.152686 3.361341 2.072820 45 H 3.493941 3.843429 6.773109 2.724635 2.043142 46 H 4.209969 4.652465 5.472920 2.626613 5.185003 47 H 3.464762 4.390636 6.573835 3.943767 5.962003 48 H 4.611180 3.469975 4.882245 3.361993 5.264101 6 7 8 9 10 6 N 0.000000 7 N 2.262875 0.000000 8 N 4.441564 6.435641 0.000000 9 N 9.183844 11.271762 7.633104 0.000000 10 C 1.321727 1.358182 5.736807 9.957013 0.000000 11 C 2.203814 1.321808 5.670640 11.346429 2.086681 12 C 2.433193 3.602928 3.376507 10.051523 3.472307 13 C 3.300477 4.419440 2.972270 10.015779 4.295621 14 C 4.609962 5.902239 2.478147 10.052636 5.731076 15 C 5.742545 6.941942 3.172656 10.365056 6.789779 16 C 4.708974 6.432058 1.304747 8.894476 5.982417 17 C 6.024088 8.037144 2.306654 7.760793 7.340244 18 C 5.238462 7.367694 1.378609 6.862938 6.544652 19 C 8.249260 10.395399 6.487261 1.163064 9.107399 20 C 5.628106 7.868417 2.462859 5.393499 6.850898 21 C 6.538060 8.792325 3.732577 4.832374 7.715856 22 C 7.264166 9.515899 4.877803 3.510128 8.333815 23 C 7.193531 9.404965 5.090139 2.592299 8.170789 24 C 6.373696 8.543743 4.252006 3.511433 7.353996 25 C 5.539873 7.737787 2.871012 4.834140 6.654046 26 C 4.033775 4.385131 4.429253 11.351390 4.667888 27 C 4.410524 4.499249 5.185512 11.517953 4.796511 28 C 5.498648 5.081125 6.535056 12.831775 5.648402 29 C 6.191102 5.538913 7.210538 13.923303 6.322381 30 C 5.929530 5.442157 6.691983 13.795940 6.224809 31 C 4.919714 4.885092 5.366958 12.576429 5.447225 32 H 2.100819 2.150900 6.355495 9.658637 1.081856 33 H 3.232640 2.148794 6.166625 12.291524 3.146614 34 H 3.247198 5.033951 1.916718 8.167368 4.388967 35 H 5.086243 6.135701 3.322265 10.948822 6.145620 36 H 6.893203 8.925607 3.350541 7.716919 8.192977 37 H 6.903116 9.111518 4.073289 5.635856 8.104774 38 H 8.093202 10.325063 5.836144 3.492077 9.130551 39 H 6.636625 8.693743 4.891985 3.494869 7.497317 40 H 5.132428 7.224674 2.524704 5.648323 6.224283 41 H 4.199349 4.564544 4.928016 10.709433 4.598713 42 H 7.139682 6.266674 8.283674 14.924779 7.149353 43 H 6.725929 6.112037 7.453353 14.709300 6.993342 44 H 3.260674 3.958125 4.089062 10.982976 4.117751 45 H 2.519277 4.186327 2.765977 9.227468 3.748310 46 H 5.644318 6.975019 2.990954 9.638838 6.676215 47 H 6.640196 7.930148 3.470091 10.544172 7.749320 48 H 6.089326 6.953955 4.179881 11.327726 6.994908 11 12 13 14 15 11 C 0.000000 12 C 2.524566 0.000000 13 C 3.388755 1.554224 0.000000 14 C 4.798772 2.544560 1.566220 0.000000 15 C 5.898183 3.919107 2.563772 1.534438 0.000000 16 C 5.452665 2.969492 2.522875 1.504267 2.481317 17 C 7.212949 4.789312 4.818574 3.915603 4.673136 18 C 6.675770 4.387642 4.271685 3.671105 4.347226 19 C 10.383864 8.973932 8.931728 8.921170 9.263586 20 C 7.392170 5.369043 5.284863 4.934026 5.478673 21 C 8.379528 6.411768 6.530179 6.146775 6.769545 22 C 9.260331 7.492337 7.597176 7.345131 7.885386 23 C 9.265059 7.684528 7.632057 7.544233 7.934379 24 C 8.381266 6.840529 6.600790 6.599560 6.872632 25 C 7.403678 5.641574 5.345191 5.237460 5.562329 26 C 3.317121 2.518118 1.524993 2.537911 2.998428 27 C 3.741863 3.586786 2.534302 3.622927 3.665006 28 C 4.408527 4.728597 3.809564 4.770505 4.656849 29 C 4.714792 5.088783 4.354173 5.125963 5.095354 30 C 4.378861 4.399513 3.851638 4.424460 4.636262 31 C 3.683396 3.113873 2.564737 3.127736 3.616362 32 H 3.131471 4.458967 5.220931 6.634595 7.640526 33 H 1.081069 2.860236 3.594256 4.874956 5.921356 34 H 4.394263 2.661277 1.923745 2.476277 3.072549 35 H 4.912056 2.737923 2.169051 1.093480 2.154570 36 H 8.130986 5.747382 5.877876 4.951784 5.672243 37 H 8.619839 6.564007 6.821793 6.313132 7.047501 38 H 10.096217 8.353217 8.558819 8.276127 8.864125 39 H 8.632683 7.297996 6.942247 7.075431 7.214483 40 H 6.856664 5.154864 4.629040 4.613511 4.790584 41 H 4.029704 3.826519 2.725396 3.862849 3.818087 42 H 5.547656 6.136989 5.438046 6.176696 6.058994 43 H 5.024648 5.080451 4.701002 5.099555 5.348801 44 H 2.722213 1.091211 2.189403 2.814675 4.226148 45 H 3.301001 1.091335 2.177555 2.731168 4.177298 46 H 6.082122 4.225623 2.786890 2.169896 1.092406 47 H 6.849149 4.711693 3.515117 2.171809 1.093040 48 H 5.881379 4.241643 2.830941 2.174930 1.092708 16 17 18 19 20 16 C 0.000000 17 C 2.433321 0.000000 18 C 2.229695 1.371871 0.000000 19 C 7.740755 6.611450 5.699880 0.000000 20 C 3.597256 2.535839 1.469538 4.230436 0.000000 21 C 4.722834 3.029001 2.502970 3.717951 1.403073 22 C 5.979351 4.406669 3.774515 2.452439 2.424829 23 C 6.327856 5.207201 4.270654 1.429235 2.801202 24 C 5.545033 4.944351 3.764556 2.452854 2.425106 25 C 4.161398 3.763890 2.486769 3.718974 1.402459 26 C 3.865336 6.248182 5.757880 10.295889 6.765831 27 C 4.872880 7.237980 6.553766 10.527726 7.370427 28 C 6.127707 8.531068 7.906742 11.862532 8.750320 29 C 6.579259 8.992340 8.555218 12.914395 9.549922 30 C 5.874878 8.222857 7.968385 12.735884 9.099140 31 C 4.533498 6.861072 6.616161 11.495572 7.771085 32 H 6.766645 7.938107 7.054411 8.902576 7.150089 33 H 5.732910 7.627704 7.224653 11.299218 8.088719 34 H 2.431060 4.181525 3.166409 7.104315 3.778838 35 H 2.119283 4.263773 4.332874 9.803785 5.702936 36 H 3.492116 1.080562 2.215686 6.607517 2.940390 37 H 4.829224 2.742000 2.729826 4.583340 2.163138 38 H 6.866917 5.070016 4.648529 2.674750 3.408171 39 H 6.187047 5.883380 4.634019 2.675892 3.408471 40 H 3.783198 4.034601 2.687246 4.593216 2.152228 41 H 4.889326 7.133891 6.273796 9.762186 6.903706 42 H 7.643478 10.059036 9.631592 13.931792 10.620130 43 H 6.520707 8.784630 8.671309 13.631089 9.876854 44 H 3.383734 5.143344 5.012095 9.889196 6.133651 45 H 2.554148 3.924905 3.538977 8.136077 4.485802 46 H 2.767142 4.797970 4.189079 8.574516 5.085190 47 H 2.690778 4.482555 4.395138 9.433944 5.581216 48 H 3.436310 5.707167 5.403768 10.242328 6.526814 21 22 23 24 25 21 C 0.000000 22 C 1.385203 0.000000 23 C 2.411816 1.402741 0.000000 24 C 2.790073 2.427805 1.401745 0.000000 25 C 2.415414 2.790015 2.411793 1.386223 0.000000 26 C 8.038727 9.080464 9.035665 7.927218 6.716361 27 C 8.702553 9.610739 9.366151 8.144265 7.059307 28 C 10.085848 10.994183 10.725085 9.481168 8.420619 29 C 10.849320 11.857332 11.714448 10.524961 9.383019 30 C 10.333174 11.441181 11.461188 10.366233 9.135287 31 C 8.979343 10.111193 10.192695 9.150212 7.887603 32 H 7.922827 8.373483 8.107615 7.346524 6.837412 33 H 9.103589 10.068868 10.130467 9.229292 8.171922 34 H 5.108981 6.003751 5.850937 4.734172 3.541310 35 H 6.804341 8.074437 8.403728 7.546528 6.171361 36 H 2.932340 4.252797 5.275537 5.288172 4.291236 37 H 1.085076 2.133078 3.389864 3.874911 3.403885 38 H 2.147335 1.084662 2.159171 3.410174 3.874649 39 H 3.874843 3.410468 2.158383 1.084778 2.148391 40 H 3.397309 3.874183 3.395171 2.143039 1.084191 41 H 8.253300 9.046869 8.671146 7.397514 6.413856 42 H 11.926523 12.923497 12.751660 11.541528 10.421488 43 H 11.064690 12.224897 12.327789 11.278514 10.014878 44 H 7.098132 8.256983 8.570633 7.793868 6.557326 45 H 5.426031 6.527705 6.827936 6.109295 4.918558 46 H 6.442091 7.429282 7.308235 6.150790 4.920442 47 H 6.779010 7.935136 8.090052 7.124724 5.812755 48 H 7.832576 8.935467 8.935622 7.822571 6.540391 26 27 28 29 30 26 C 0.000000 27 C 1.395910 0.000000 28 C 2.410304 1.386701 0.000000 29 C 2.829280 2.430473 1.386428 0.000000 30 C 2.445868 2.787276 2.383031 1.391386 0.000000 31 C 1.396727 2.380960 2.724299 2.396730 1.385629 32 H 5.638302 5.629449 6.454844 7.218857 7.226517 33 H 3.163217 3.683911 4.097632 4.094830 3.621577 34 H 3.196217 3.611383 4.996520 5.879396 5.636227 35 H 2.765113 4.043005 5.001111 5.058357 4.105298 36 H 7.302318 8.314190 9.602142 10.032831 9.218693 37 H 8.341822 9.146932 10.517401 11.167299 10.526702 38 H 10.058688 10.634556 12.020297 12.854113 12.391859 39 H 8.150243 8.182472 9.464971 10.601083 10.584231 40 H 5.897452 6.123877 7.462332 8.473552 8.317761 41 H 2.147496 1.082750 2.148322 3.405875 3.869937 42 H 3.913246 3.406977 2.148860 1.084163 2.164793 43 H 3.413056 3.871190 3.380956 2.164689 1.084449 44 H 2.742013 3.991974 4.931934 4.989355 4.054717 45 H 3.462760 4.491336 5.717433 6.141307 5.436162 46 H 3.324126 3.653947 4.733629 5.438514 5.221744 47 H 4.007961 4.727075 5.638548 5.958994 5.404776 48 H 2.666612 3.192117 3.927450 4.234297 3.845795 31 32 33 34 35 31 C 0.000000 32 H 6.485895 0.000000 33 H 3.118413 4.162491 0.000000 34 H 4.435591 5.020105 4.971517 0.000000 35 H 2.833864 7.123859 4.783829 3.479598 0.000000 36 H 7.858933 8.741176 8.550663 5.223979 5.207009 37 H 9.149379 8.377536 9.278983 5.637176 6.817717 38 H 11.045754 9.127349 10.908465 7.027155 8.943021 39 H 9.445591 7.402130 9.505365 5.022503 8.084620 40 H 7.129624 6.475809 7.585908 2.757303 5.630151 41 H 3.369530 5.288600 4.240742 3.171405 4.523045 42 H 3.390734 8.002127 4.861994 6.933425 6.065334 43 H 2.136356 8.015626 4.126198 6.557513 4.577490 44 H 2.809095 5.155179 2.682114 3.643061 2.561369 45 H 4.107626 4.597727 3.789308 2.556660 3.021116 46 H 4.247832 7.419814 6.259190 2.651607 3.062893 47 H 4.427759 8.597278 6.840030 3.881779 2.513496 48 H 3.064317 7.889445 5.744986 3.746691 2.475771 36 37 38 39 40 36 H 0.000000 37 H 2.312855 0.000000 38 H 4.712839 2.457188 0.000000 39 H 6.302144 4.959648 4.305822 0.000000 40 H 4.763136 4.300683 4.958827 2.472909 0.000000 41 H 8.210927 8.808453 10.092397 7.334063 5.433680 42 H 11.095616 12.250408 13.925622 11.576163 9.491728 43 H 9.731318 11.175129 13.144413 11.548644 9.238888 44 H 6.034519 7.109579 9.064505 8.308912 6.115110 45 H 4.830507 5.527261 7.346063 6.681079 4.607081 46 H 5.808959 6.878068 8.454563 6.377235 4.041257 47 H 5.372679 6.965332 8.864399 7.543132 5.155871 48 H 6.703275 8.112586 9.924788 8.087705 5.702737 41 42 43 44 45 41 H 0.000000 42 H 4.291289 0.000000 43 H 4.953930 2.522942 0.000000 44 H 4.477063 5.989580 4.533644 0.000000 45 H 4.567113 7.200578 6.087145 1.772236 0.000000 46 H 3.494827 6.393025 6.056471 4.767280 4.408129 47 H 4.896578 6.872466 5.984035 4.909725 4.823195 48 H 3.556771 5.130742 4.542089 4.415798 4.737550 46 47 48 46 H 0.000000 47 H 1.775401 0.000000 48 H 1.774650 1.771091 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2295882 0.0722157 0.0655256 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2351161309 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-53453.chk" B after Tr= -0.000032 -0.000007 0.000013 Rot= 1.000000 0.000000 -0.000001 0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40649283. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 214. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2457 585. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 765. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2610 447. Error on total polarization charges = 0.00935 SCF Done: E(RAPF) = -1794.20712089 A.U. after 4 cycles NFock= 4 Conv=0.51D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000062 0.000000194 0.000000154 2 9 0.000000233 0.000000803 0.000000464 3 9 -0.000000051 0.000000730 0.000000073 4 8 0.000000087 0.000000055 -0.000000491 5 7 0.000000063 0.000000093 0.000000271 6 7 0.000000704 -0.000000454 0.000000695 7 7 0.000000249 -0.000000272 0.000000689 8 7 -0.000000224 0.000000043 -0.000000329 9 7 -0.000000545 -0.000001597 -0.000000966 10 6 0.000000492 -0.000000410 0.000000347 11 6 0.000000746 0.000000182 0.000000737 12 6 0.000000357 -0.000000120 0.000000241 13 6 0.000000166 0.000000585 0.000000166 14 6 0.000000003 0.000000171 0.000000019 15 6 -0.000000272 0.000000622 -0.000000130 16 6 -0.000000020 0.000000147 -0.000000165 17 6 -0.000000129 0.000000036 -0.000000355 18 6 -0.000000227 -0.000000433 0.000000225 19 6 -0.000000184 -0.000001532 -0.000000568 20 6 -0.000000194 -0.000000505 -0.000000381 21 6 -0.000000222 -0.000000717 -0.000000562 22 6 -0.000000158 -0.000001045 -0.000000598 23 6 -0.000000450 -0.000001078 -0.000000560 24 6 -0.000000509 -0.000000842 -0.000000761 25 6 -0.000000270 -0.000000655 -0.000000425 26 6 0.000000198 0.000000491 0.000000226 27 6 0.000000147 0.000000453 0.000000025 28 6 -0.000000098 0.000000733 0.000000251 29 6 0.000000271 0.000000977 0.000000325 30 6 0.000000254 0.000000977 0.000000426 31 6 -0.000000034 0.000000883 0.000000277 32 1 0.000000454 -0.000000629 0.000000487 33 1 0.000000544 0.000000272 0.000000765 34 1 -0.000000189 -0.000000203 0.000000344 35 1 0.000000028 0.000000701 0.000000129 36 1 -0.000000044 -0.000000235 -0.000000165 37 1 -0.000000110 -0.000000673 -0.000000256 38 1 -0.000000212 -0.000001197 -0.000000469 39 1 -0.000000405 -0.000001010 -0.000000700 40 1 -0.000000327 -0.000000497 -0.000000520 41 1 -0.000000094 0.000000346 0.000000005 42 1 0.000000158 0.000001118 0.000000441 43 1 0.000000257 0.000001185 0.000000588 44 1 0.000000314 0.000000317 0.000000404 45 1 0.000000186 0.000000023 0.000000439 46 1 -0.000000315 0.000000478 -0.000000342 47 1 -0.000000338 0.000000679 -0.000000301 48 1 -0.000000229 0.000000812 -0.000000169 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001597 RMS 0.000000511 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000482 RMS 0.000000077 Search for a local minimum. Step number 69 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 69 DE= -3.91D-11 DEPred=-2.50D-11 R= 1.57D+00 Trust test= 1.57D+00 RLast= 1.20D-04 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 0 -1 ITU= -1 0 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 -1 ITU= 0 0 0 -1 0 0 -1 0 0 0 0 0 0 0 0 0 1 0 0 1 ITU= 1 -1 1 -1 1 -1 -1 1 0 Eigenvalues --- 0.00213 0.00268 0.00297 0.00395 0.00480 Eigenvalues --- 0.00810 0.00945 0.01279 0.01442 0.01637 Eigenvalues --- 0.01794 0.01924 0.02048 0.02067 0.02079 Eigenvalues --- 0.02129 0.02142 0.02154 0.02175 0.02186 Eigenvalues --- 0.02194 0.02202 0.02213 0.02229 0.02233 Eigenvalues --- 0.02255 0.02257 0.02278 0.02302 0.02412 Eigenvalues --- 0.02464 0.02494 0.03115 0.04580 0.04685 Eigenvalues --- 0.04889 0.05098 0.05480 0.05557 0.05583 Eigenvalues --- 0.05793 0.06047 0.06135 0.06654 0.07242 Eigenvalues --- 0.07393 0.08471 0.08605 0.09865 0.12570 Eigenvalues --- 0.15066 0.15471 0.15796 0.15928 0.15947 Eigenvalues --- 0.15995 0.16001 0.16002 0.16011 0.16018 Eigenvalues --- 0.16022 0.16119 0.16158 0.16872 0.18539 Eigenvalues --- 0.19082 0.19248 0.20704 0.21932 0.22045 Eigenvalues --- 0.22287 0.22814 0.22984 0.23355 0.23743 Eigenvalues --- 0.23968 0.24564 0.24679 0.24810 0.24959 Eigenvalues --- 0.25065 0.25146 0.25820 0.26296 0.26563 Eigenvalues --- 0.27196 0.28273 0.29382 0.29642 0.30943 Eigenvalues --- 0.32129 0.33536 0.34448 0.34488 0.34528 Eigenvalues --- 0.34627 0.34686 0.34803 0.34906 0.35347 Eigenvalues --- 0.35415 0.35438 0.35461 0.35495 0.35554 Eigenvalues --- 0.35689 0.35971 0.36000 0.36418 0.36917 Eigenvalues --- 0.39451 0.40772 0.41125 0.41931 0.42324 Eigenvalues --- 0.42884 0.44000 0.45339 0.45571 0.46534 Eigenvalues --- 0.46765 0.46814 0.47044 0.47362 0.47533 Eigenvalues --- 0.47940 0.48404 0.49079 0.51282 0.51504 Eigenvalues --- 0.52417 0.53757 0.54075 0.56114 0.59167 Eigenvalues --- 0.64146 0.67612 1.26408 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 69 68 67 66 65 64 63 62 61 60 RFO step: Lambda=-8.19163563D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.12721003D-03 Quartic linear search produced a step of -0.17731. Iteration 1 RMS(Cart)= 0.00000577 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28399 0.00000 0.00000 0.00000 0.00000 3.28399 R2 3.24078 -0.00000 0.00000 -0.00000 -0.00000 3.24078 R3 2.56039 0.00000 0.00000 -0.00000 -0.00000 2.56039 R4 2.54003 -0.00000 0.00000 -0.00000 0.00000 2.54003 R5 2.65202 0.00000 0.00000 0.00000 0.00000 2.65202 R6 1.84700 0.00000 0.00000 0.00000 0.00000 1.84701 R7 2.55187 0.00000 0.00000 0.00000 0.00000 2.55187 R8 2.54375 -0.00000 0.00000 -0.00000 -0.00000 2.54375 R9 2.73198 0.00000 -0.00000 -0.00000 -0.00000 2.73198 R10 2.49770 0.00000 -0.00000 -0.00000 -0.00000 2.49770 R11 2.56659 -0.00000 -0.00000 -0.00000 -0.00000 2.56659 R12 2.49786 -0.00000 -0.00000 -0.00000 -0.00000 2.49785 R13 2.46561 -0.00000 -0.00000 -0.00000 -0.00000 2.46561 R14 2.60519 0.00000 0.00000 0.00000 0.00000 2.60519 R15 2.19787 -0.00000 -0.00000 -0.00000 -0.00000 2.19787 R16 2.04441 -0.00000 -0.00000 -0.00000 -0.00000 2.04441 R17 2.04293 -0.00000 0.00000 -0.00000 0.00000 2.04293 R18 2.93706 -0.00000 -0.00000 -0.00000 -0.00000 2.93706 R19 2.06209 0.00000 0.00000 0.00000 0.00000 2.06209 R20 2.06233 0.00000 0.00000 0.00000 0.00000 2.06233 R21 2.95973 0.00000 0.00000 0.00000 0.00000 2.95973 R22 2.88182 0.00000 0.00000 0.00000 0.00000 2.88182 R23 2.89967 -0.00000 -0.00000 -0.00000 -0.00000 2.89967 R24 2.84265 0.00000 -0.00000 -0.00000 -0.00000 2.84265 R25 2.06638 0.00000 0.00000 0.00000 0.00000 2.06638 R26 2.06435 -0.00000 -0.00000 -0.00000 -0.00000 2.06435 R27 2.06555 0.00000 0.00000 0.00000 0.00000 2.06555 R28 2.06492 0.00000 0.00000 0.00000 0.00000 2.06492 R29 2.59246 -0.00000 -0.00000 -0.00000 -0.00000 2.59246 R30 2.04197 -0.00000 0.00000 -0.00000 -0.00000 2.04197 R31 2.77702 -0.00000 -0.00000 -0.00000 -0.00000 2.77702 R32 2.70086 0.00000 0.00000 0.00000 0.00000 2.70086 R33 2.65142 -0.00000 -0.00000 -0.00000 -0.00000 2.65142 R34 2.65026 -0.00000 -0.00000 0.00000 0.00000 2.65026 R35 2.61765 0.00000 0.00000 -0.00000 0.00000 2.61765 R36 2.05050 0.00000 0.00000 0.00000 0.00000 2.05050 R37 2.65080 -0.00000 -0.00000 -0.00000 -0.00000 2.65080 R38 2.04971 0.00000 0.00000 0.00000 0.00000 2.04971 R39 2.64891 0.00000 0.00000 0.00000 0.00000 2.64891 R40 2.61958 -0.00000 -0.00000 -0.00000 -0.00000 2.61958 R41 2.04993 0.00000 0.00000 0.00000 0.00000 2.04993 R42 2.04882 0.00000 0.00000 0.00000 0.00000 2.04882 R43 2.63789 0.00000 0.00000 0.00000 0.00000 2.63789 R44 2.63943 0.00000 0.00000 0.00000 0.00000 2.63943 R45 2.62049 -0.00000 -0.00000 -0.00000 -0.00000 2.62049 R46 2.04610 -0.00000 -0.00000 -0.00000 -0.00000 2.04610 R47 2.61997 -0.00000 -0.00000 -0.00000 -0.00000 2.61997 R48 2.62934 0.00000 -0.00000 0.00000 0.00000 2.62934 R49 2.04877 -0.00000 -0.00000 -0.00000 -0.00000 2.04877 R50 2.61846 0.00000 0.00000 0.00000 0.00000 2.61846 R51 2.04931 0.00000 0.00000 0.00000 0.00000 2.04931 A1 1.56409 0.00000 -0.00000 0.00000 -0.00000 1.56409 A2 1.85758 -0.00000 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1.89515 A21 1.91794 0.00000 0.00000 0.00000 0.00000 1.91794 A22 1.92584 0.00000 -0.00000 -0.00000 -0.00000 1.92584 A23 1.87165 -0.00000 0.00000 0.00000 0.00000 1.87165 A24 1.90700 -0.00000 -0.00000 -0.00000 -0.00000 1.90699 A25 1.91502 0.00000 -0.00000 0.00000 0.00000 1.91502 A26 1.92623 0.00000 0.00000 0.00000 0.00000 1.92623 A27 1.94689 0.00000 -0.00000 0.00000 0.00000 1.94689 A28 1.92833 -0.00000 -0.00000 -0.00000 -0.00000 1.92833 A29 1.88421 -0.00000 -0.00000 -0.00000 -0.00000 1.88421 A30 1.91082 0.00000 0.00000 0.00000 0.00000 1.91082 A31 1.90224 0.00000 0.00000 0.00000 0.00000 1.90224 A32 1.89015 -0.00000 0.00000 -0.00000 -0.00000 1.89015 A33 1.92431 -0.00000 -0.00000 -0.00000 -0.00000 1.92431 A34 1.92629 0.00000 0.00000 0.00000 0.00000 1.92629 A35 1.93096 -0.00000 -0.00000 -0.00000 -0.00000 1.93096 A36 1.89643 0.00000 0.00000 0.00000 0.00000 1.89643 A37 1.89567 0.00000 -0.00000 -0.00000 -0.00000 1.89567 A38 1.88930 0.00000 0.00000 0.00000 0.00000 1.88930 A39 1.98177 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000031 0.000006 NO RMS Displacement 0.000006 0.000004 NO Predicted change in Energy=-4.875132D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965004 7.977813 6.696182 2 9 0 -2.000559 10.814035 2.790445 3 9 0 2.384583 9.355870 -0.047438 4 8 0 1.084285 8.430113 4.473323 5 7 0 1.112237 11.209729 5.093616 6 7 0 2.117097 10.937283 5.953611 7 7 0 2.694622 12.634647 4.573022 8 7 0 -0.488044 7.380433 6.491700 9 7 0 3.764728 4.202469 11.976109 10 6 0 3.038854 11.816491 5.601023 11 6 0 1.474443 12.219225 4.280166 12 6 0 -0.110570 10.438705 5.111379 13 6 0 -0.054001 9.196429 4.179091 14 6 0 -1.351654 8.342120 4.377333 15 6 0 -1.365910 7.116381 3.454371 16 6 0 -1.473551 7.894175 5.808173 17 6 0 -2.183208 7.277928 8.052650 18 6 0 -0.863213 7.031640 7.771604 19 6 0 2.980871 4.684906 11.265095 20 6 0 0.124512 6.436287 8.682370 21 6 0 -0.109852 6.366540 10.063971 22 6 0 0.820452 5.791080 10.913775 23 6 0 2.016715 5.277023 10.391874 24 6 0 2.266442 5.348618 9.014413 25 6 0 1.326458 5.923464 8.173225 26 6 0 0.067770 9.647529 2.727442 27 6 0 1.184451 9.289981 1.969981 28 6 0 1.297005 9.716444 0.655294 29 6 0 0.330558 10.498855 0.042109 30 6 0 -0.788117 10.862852 0.785093 31 6 0 -0.898404 10.436319 2.098819 32 1 0 3.991806 11.872384 6.110109 33 1 0 0.826420 12.616642 3.511507 34 1 0 0.907644 7.989450 5.327672 35 1 0 -2.211414 8.975233 4.141369 36 1 0 -2.733401 7.070034 8.959117 37 1 0 -1.019854 6.780912 10.485375 38 1 0 0.631550 5.744473 11.980844 39 1 0 3.191789 4.951571 8.610891 40 1 0 1.515284 5.972404 7.106726 41 1 0 1.959302 8.679499 2.416372 42 1 0 0.452544 10.813413 -0.988221 43 1 0 -1.576575 11.472907 0.358249 44 1 0 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6.342572 9.528588 4.981528 5.922406 18 C 2.543482 6.357044 8.779957 4.077638 5.341390 19 C 8.189727 11.584497 12.253443 7.984471 9.173454 20 C 3.983259 7.641687 9.478471 4.755268 6.053139 21 C 4.700010 8.732649 10.835076 6.077799 7.046588 22 C 6.074502 9.958749 11.631957 6.965166 7.957459 23 C 6.765348 10.226373 11.213900 6.770572 8.005411 24 C 6.297212 9.317502 9.909044 5.613786 7.145449 25 C 4.981832 7.997565 8.971083 4.475624 6.121640 26 C 5.266551 2.375434 3.626658 2.358708 3.021615 27 C 6.424697 3.624940 2.348326 2.648798 3.667117 28 C 7.594727 4.078909 1.344125 4.034506 4.686443 29 C 7.841751 3.617567 2.352329 4.948076 5.160823 30 C 6.928438 2.343892 3.609727 4.798661 4.721762 31 C 5.608104 1.354903 4.068389 3.687030 3.689126 32 H 7.994271 6.931718 6.843347 4.793953 3.124786 33 H 6.784967 3.429450 5.072140 4.303326 2.136391 34 H 4.107354 4.782619 5.739360 0.977393 3.235248 35 H 2.844259 2.291430 6.230102 3.356930 4.116600 36 H 2.449199 7.253076 10.608338 6.045402 6.846028 37 H 4.424269 8.742986 11.364891 6.579668 7.295978 38 H 6.771312 10.820901 12.680492 7.986270 8.805339 39 H 7.122523 9.757384 9.747619 5.801835 7.473974 40 H 4.925768 7.377860 7.961506 3.627796 5.625355 41 H 6.561853 4.514052 2.590116 2.249199 3.779843 42 H 8.875264 4.505112 2.596590 5.992302 6.130335 43 H 7.369723 2.555279 4.509679 5.768241 5.451851 44 H 4.154748 2.315654 6.152682 3.361341 2.072820 45 H 3.493928 3.843429 6.773110 2.724638 2.043142 46 H 4.209976 4.652463 5.472924 2.626612 5.185002 47 H 3.464771 4.390633 6.573840 3.943767 5.962003 48 H 4.611185 3.469973 4.882250 3.361993 5.264102 6 7 8 9 10 6 N 0.000000 7 N 2.262875 0.000000 8 N 4.441563 6.435639 0.000000 9 N 9.183838 11.271754 7.633104 0.000000 10 C 1.321727 1.358182 5.736804 9.957005 0.000000 11 C 2.203814 1.321808 5.670639 11.346423 2.086681 12 C 2.433194 3.602928 3.376507 10.051522 3.472307 13 C 3.300478 4.419440 2.972271 10.015778 4.295621 14 C 4.609962 5.902239 2.478147 10.052635 5.731075 15 C 5.742546 6.941942 3.172655 10.365054 6.789779 16 C 4.708971 6.432055 1.304747 8.894476 5.982413 17 C 6.024074 8.037131 2.306654 7.760794 7.340229 18 C 5.238453 7.367686 1.378609 6.862937 6.544643 19 C 8.249253 10.395391 6.487260 1.163064 9.107392 20 C 5.628097 7.868409 2.462858 5.393499 6.850889 21 C 6.538046 8.792312 3.732577 4.832375 7.715842 22 C 7.264154 9.515886 4.877803 3.510128 8.333801 23 C 7.193524 9.404957 5.090139 2.592299 8.170781 24 C 6.373694 8.543740 4.252005 3.511433 7.353994 25 C 5.539871 7.737784 2.871011 4.834140 6.654043 26 C 4.033779 4.385132 4.429254 11.351388 4.667890 27 C 4.410526 4.499248 5.185514 11.517952 4.796512 28 C 5.498651 5.081125 6.535058 12.831774 5.648404 29 C 6.191106 5.538915 7.210540 13.923302 6.322385 30 C 5.929534 5.442162 6.691983 13.795939 6.224814 31 C 4.919719 4.885096 5.366958 12.576428 5.447229 32 H 2.100819 2.150900 6.355493 9.658629 1.081856 33 H 3.232641 2.148794 6.166624 12.291519 3.146614 34 H 3.247197 5.033948 1.916718 8.167366 4.388965 35 H 5.086242 6.135700 3.322264 10.948821 6.145620 36 H 6.893185 8.925591 3.350541 7.716920 8.192959 37 H 6.903098 9.111501 4.073289 5.635857 8.104756 38 H 8.093187 10.325047 5.836143 3.492077 9.130534 39 H 6.636628 8.693745 4.891984 3.494869 7.497320 40 H 5.132433 7.224677 2.524703 5.648324 6.224288 41 H 4.199350 4.564540 4.928019 10.709432 4.598712 42 H 7.139686 6.266676 8.283675 14.924778 7.149356 43 H 6.725934 6.112043 7.453353 14.709299 6.993347 44 H 3.260675 3.958124 4.089064 10.982977 4.117751 45 H 2.519279 4.186328 2.765977 9.227469 3.748312 46 H 5.644317 6.975017 2.990953 9.638836 6.676214 47 H 6.640196 7.930148 3.470089 10.544169 7.749320 48 H 6.089328 6.953956 4.179880 11.327724 6.994909 11 12 13 14 15 11 C 0.000000 12 C 2.524565 0.000000 13 C 3.388754 1.554223 0.000000 14 C 4.798771 2.544559 1.566220 0.000000 15 C 5.898183 3.919107 2.563772 1.534438 0.000000 16 C 5.452662 2.969490 2.522875 1.504267 2.481318 17 C 7.212937 4.789303 4.818571 3.915603 4.673141 18 C 6.675763 4.387637 4.271684 3.671105 4.347228 19 C 10.383858 8.973931 8.931726 8.921169 9.263584 20 C 7.392163 5.369040 5.284862 4.934025 5.478673 21 C 8.379517 6.411762 6.530176 6.146775 6.769546 22 C 9.260320 7.492331 7.597173 7.345130 7.885387 23 C 9.265052 7.684525 7.632056 7.544232 7.934377 24 C 8.381264 6.840529 6.600790 6.599559 6.872629 25 C 7.403675 5.641574 5.345191 5.237459 5.562327 26 C 3.317122 2.518118 1.524993 2.537912 2.998429 27 C 3.741861 3.586785 2.534302 3.622928 3.665009 28 C 4.408525 4.728596 3.809564 4.770506 4.656853 29 C 4.714793 5.088783 4.354173 5.125964 5.095357 30 C 4.378865 4.399513 3.851638 4.424460 4.636263 31 C 3.683400 3.113873 2.564737 3.127736 3.616362 32 H 3.131471 4.458967 5.220931 6.634594 7.640526 33 H 1.081069 2.860236 3.594255 4.874956 5.921356 34 H 4.394260 2.661276 1.923745 2.476277 3.072549 35 H 4.912055 2.737922 2.169051 1.093480 2.154571 36 H 8.130971 5.747371 5.877873 4.951785 5.672249 37 H 8.619825 6.563999 6.821789 6.313132 7.047504 38 H 10.096204 8.353210 8.558816 8.276126 8.864126 39 H 8.632684 7.297999 6.942248 7.075429 7.214480 40 H 6.856666 5.154867 4.629042 4.613510 4.790580 41 H 4.029699 3.826517 2.725396 3.862851 3.818091 42 H 5.547657 6.136988 5.438046 6.176697 6.058997 43 H 5.024653 5.080452 4.701002 5.099554 5.348801 44 H 2.722212 1.091211 2.189402 2.814675 4.226147 45 H 3.301001 1.091336 2.177555 2.731166 4.177297 46 H 6.082120 4.225621 2.786890 2.169896 1.092406 47 H 6.849150 4.711692 3.515118 2.171809 1.093040 48 H 5.881380 4.241643 2.830941 2.174930 1.092708 16 17 18 19 20 16 C 0.000000 17 C 2.433321 0.000000 18 C 2.229695 1.371871 0.000000 19 C 7.740755 6.611451 5.699880 0.000000 20 C 3.597256 2.535839 1.469538 4.230437 0.000000 21 C 4.722834 3.029001 2.502970 3.717951 1.403073 22 C 5.979351 4.406669 3.774515 2.452439 2.424829 23 C 6.327856 5.207201 4.270654 1.429236 2.801202 24 C 5.545032 4.944351 3.764555 2.452854 2.425106 25 C 4.161397 3.763890 2.486768 3.718974 1.402459 26 C 3.865336 6.248180 5.757879 10.295888 6.765830 27 C 4.872881 7.237980 6.553767 10.527725 7.370428 28 C 6.127708 8.531068 7.906743 11.862532 8.750320 29 C 6.579260 8.992339 8.555218 12.914394 9.549922 30 C 5.874878 8.222855 7.968385 12.735883 9.099139 31 C 4.533497 6.861069 6.616160 11.495571 7.771084 32 H 6.766642 7.938092 7.054401 8.902567 7.150079 33 H 5.732908 7.627694 7.224647 11.299213 8.088713 34 H 2.431060 4.181523 3.166408 7.104314 3.778837 35 H 2.119283 4.263772 4.332874 9.803785 5.702936 36 H 3.492116 1.080562 2.215685 6.607517 2.940390 37 H 4.829225 2.742000 2.729826 4.583340 2.163138 38 H 6.866917 5.070016 4.648529 2.674750 3.408171 39 H 6.187046 5.883380 4.634019 2.675892 3.408471 40 H 3.783197 4.034601 2.687246 4.593216 2.152228 41 H 4.889328 7.133892 6.273798 9.762186 6.903707 42 H 7.643479 10.059036 9.631592 13.931791 10.620130 43 H 6.520707 8.784627 8.671308 13.631089 9.876853 44 H 3.383733 5.143337 5.012092 9.889196 6.133649 45 H 2.554144 3.924893 3.538971 8.136078 4.485799 46 H 2.767143 4.797977 4.189082 8.574515 5.085192 47 H 2.690779 4.482562 4.395141 9.433942 5.581217 48 H 3.436310 5.707171 5.403770 10.242326 6.526815 21 22 23 24 25 21 C 0.000000 22 C 1.385203 0.000000 23 C 2.411816 1.402741 0.000000 24 C 2.790073 2.427805 1.401745 0.000000 25 C 2.415414 2.790015 2.411793 1.386223 0.000000 26 C 8.038725 9.080462 9.035664 7.927218 6.716361 27 C 8.702551 9.610737 9.366151 8.144266 7.059309 28 C 10.085847 10.994182 10.725084 9.481169 8.420620 29 C 10.849318 11.857330 11.714448 10.524961 9.383020 30 C 10.333171 11.441179 11.461187 10.366233 9.135287 31 C 8.979341 10.111191 10.192694 9.150212 7.887603 32 H 7.922811 8.373468 8.107606 7.346521 6.837410 33 H 9.103579 10.068859 10.130462 9.229290 8.171920 34 H 5.108978 6.003748 5.850935 4.734172 3.541310 35 H 6.804340 8.074436 8.403728 7.546527 6.171360 36 H 2.932340 4.252797 5.275536 5.288171 4.291236 37 H 1.085076 2.133078 3.389864 3.874911 3.403885 38 H 2.147335 1.084662 2.159171 3.410174 3.874649 39 H 3.874843 3.410468 2.158383 1.084778 2.148391 40 H 3.397309 3.874183 3.395171 2.143039 1.084191 41 H 8.253299 9.046867 8.671146 7.397516 6.413858 42 H 11.926522 12.923495 12.751659 11.541529 10.421489 43 H 11.064687 12.224895 12.327788 11.278514 10.014878 44 H 7.098129 8.256980 8.570633 7.793869 6.557327 45 H 5.426025 6.527700 6.827936 6.109297 4.918560 46 H 6.442093 7.429283 7.308234 6.150787 4.920440 47 H 6.779013 7.935138 8.090051 7.124720 5.812752 48 H 7.832577 8.935467 8.935621 7.822569 6.540389 26 27 28 29 30 26 C 0.000000 27 C 1.395911 0.000000 28 C 2.410304 1.386701 0.000000 29 C 2.829280 2.430473 1.386428 0.000000 30 C 2.445868 2.787276 2.383030 1.391386 0.000000 31 C 1.396727 2.380961 2.724299 2.396730 1.385629 32 H 5.638305 5.629451 6.454846 7.218861 7.226522 33 H 3.163216 3.683907 4.097628 4.094829 3.621580 34 H 3.196218 3.611384 4.996521 5.879398 5.636228 35 H 2.765113 4.043005 5.001112 5.058358 4.105298 36 H 7.302315 8.314190 9.602142 10.032830 9.218691 37 H 8.341819 9.146930 10.517398 11.167296 10.526699 38 H 10.058685 10.634553 12.020294 12.854110 12.391856 39 H 8.150244 8.182474 9.464974 10.601085 10.584233 40 H 5.897454 6.123881 7.462336 8.473555 8.317762 41 H 2.147496 1.082750 2.148322 3.405875 3.869937 42 H 3.913246 3.406977 2.148860 1.084163 2.164793 43 H 3.413056 3.871190 3.380956 2.164689 1.084449 44 H 2.742011 3.991971 4.931930 4.989352 4.054714 45 H 3.462761 4.491336 5.717434 6.141307 5.436162 46 H 3.324127 3.653949 4.733632 5.438516 5.221745 47 H 4.007962 4.727078 5.638552 5.958998 5.404777 48 H 2.666614 3.192120 3.927454 4.234300 3.845796 31 32 33 34 35 31 C 0.000000 32 H 6.485900 0.000000 33 H 3.118416 4.162490 0.000000 34 H 4.435591 5.020103 4.971514 0.000000 35 H 2.833863 7.123859 4.783829 3.479598 0.000000 36 H 7.858930 8.741157 8.550651 5.223976 5.207009 37 H 9.149375 8.377516 9.278971 5.637172 6.817717 38 H 11.045751 9.127330 10.908454 7.027151 8.943021 39 H 9.445592 7.402134 9.505366 5.022504 8.084619 40 H 7.129625 6.475814 7.585910 2.757305 5.630150 41 H 3.369531 5.288599 4.240736 3.171406 4.523046 42 H 3.390734 8.002131 4.861993 6.933426 6.065334 43 H 2.136356 8.015632 4.126203 6.557514 4.577489 44 H 2.809093 5.155180 2.682112 3.643060 2.561368 45 H 4.107626 4.597729 3.789308 2.556661 3.021113 46 H 4.247831 7.419813 6.259188 2.651606 3.062893 47 H 4.427760 8.597277 6.840030 3.881779 2.513497 48 H 3.064317 7.889447 5.744987 3.746691 2.475770 36 37 38 39 40 36 H 0.000000 37 H 2.312855 0.000000 38 H 4.712838 2.457188 0.000000 39 H 6.302144 4.959648 4.305822 0.000000 40 H 4.763136 4.300683 4.958827 2.472909 0.000000 41 H 8.210928 8.808451 10.092395 7.334066 5.433685 42 H 11.095615 12.250405 13.925619 11.576165 9.491731 43 H 9.731314 11.175126 13.144410 11.548645 9.238889 44 H 6.034510 7.109574 9.064501 8.308916 6.115114 45 H 4.830493 5.527252 7.346057 6.681084 4.607086 46 H 5.808966 6.878071 8.454564 6.377231 4.041253 47 H 5.372688 6.965337 8.864401 7.543126 5.155865 48 H 6.703280 8.112588 9.924789 8.087702 5.702734 41 42 43 44 45 41 H 0.000000 42 H 4.291289 0.000000 43 H 4.953930 2.522943 0.000000 44 H 4.477060 5.989577 4.533642 0.000000 45 H 4.567113 7.200578 6.087144 1.772236 0.000000 46 H 3.494830 6.393028 6.056471 4.767278 4.408128 47 H 4.896582 6.872469 5.984036 4.909725 4.823193 48 H 3.556775 5.130746 4.542089 4.415796 4.737549 46 47 48 46 H 0.000000 47 H 1.775401 0.000000 48 H 1.774650 1.771091 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2295883 0.0722157 0.0655256 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2353372596 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-53453.chk" B after Tr= 0.000001 0.000002 -0.000002 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40649283. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1920. Iteration 1 A*A^-1 deviation from orthogonality is 2.68D-15 for 1330 708. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1920. Iteration 1 A^-1*A deviation from orthogonality is 2.39D-15 for 3053 2483. Error on total polarization charges = 0.00935 SCF Done: E(RAPF) = -1794.20712089 A.U. after 4 cycles NFock= 4 Conv=0.13D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000056 0.000000255 0.000000047 2 9 0.000000259 0.000000822 0.000000457 3 9 -0.000000005 0.000000684 0.000000087 4 8 -0.000000079 0.000000052 -0.000000043 5 7 0.000000340 -0.000000165 0.000000520 6 7 0.000000368 -0.000000357 0.000000309 7 7 0.000000664 -0.000000174 0.000000722 8 7 -0.000000088 -0.000000009 -0.000000194 9 7 -0.000000440 -0.000001649 -0.000000862 10 6 0.000000446 -0.000000392 0.000000461 11 6 0.000000423 0.000000101 0.000000677 12 6 0.000000327 0.000000166 0.000000371 13 6 0.000000109 0.000000278 0.000000188 14 6 -0.000000116 0.000000384 -0.000000012 15 6 -0.000000251 0.000000633 -0.000000194 16 6 -0.000000070 0.000000210 -0.000000053 17 6 -0.000000157 -0.000000127 -0.000000238 18 6 -0.000000158 -0.000000240 -0.000000214 19 6 -0.000000325 -0.000001466 -0.000000706 20 6 -0.000000220 -0.000000553 -0.000000377 21 6 -0.000000181 -0.000000686 -0.000000381 22 6 -0.000000278 -0.000001048 -0.000000468 23 6 -0.000000366 -0.000001102 -0.000000610 24 6 -0.000000331 -0.000000902 -0.000000684 25 6 -0.000000338 -0.000000686 -0.000000536 26 6 0.000000094 0.000000535 0.000000199 27 6 0.000000018 0.000000511 0.000000130 28 6 0.000000019 0.000000746 0.000000173 29 6 0.000000135 0.000000967 0.000000365 30 6 0.000000199 0.000000995 0.000000481 31 6 0.000000190 0.000000764 0.000000328 32 1 0.000000484 -0.000000642 0.000000506 33 1 0.000000504 0.000000296 0.000000700 34 1 -0.000000081 -0.000000050 -0.000000109 35 1 0.000000043 0.000000581 0.000000137 36 1 -0.000000115 -0.000000218 -0.000000188 37 1 -0.000000096 -0.000000708 -0.000000282 38 1 -0.000000218 -0.000001211 -0.000000500 39 1 -0.000000415 -0.000000975 -0.000000705 40 1 -0.000000320 -0.000000457 -0.000000470 41 1 -0.000000059 0.000000308 -0.000000002 42 1 0.000000159 0.000001139 0.000000402 43 1 0.000000287 0.000001186 0.000000577 44 1 0.000000344 0.000000251 0.000000479 45 1 0.000000237 0.000000049 0.000000301 46 1 -0.000000320 0.000000437 -0.000000341 47 1 -0.000000327 0.000000687 -0.000000300 48 1 -0.000000237 0.000000780 -0.000000148 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001649 RMS 0.000000497 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000098 RMS 0.000000023 Search for a local minimum. Step number 70 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 70 DE= 4.32D-11 DEPred=-4.88D-12 R=-8.86D+00 Trust test=-8.86D+00 RLast= 2.09D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 0 ITU= -1 -1 0 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 ITU= -1 0 0 0 -1 0 0 -1 0 0 0 0 0 0 0 0 0 1 0 0 ITU= 1 1 -1 1 -1 1 -1 -1 1 0 Eigenvalues --- 0.00211 0.00245 0.00303 0.00388 0.00510 Eigenvalues --- 0.00808 0.00942 0.01269 0.01444 0.01635 Eigenvalues --- 0.01794 0.01924 0.02047 0.02067 0.02079 Eigenvalues --- 0.02129 0.02142 0.02156 0.02175 0.02186 Eigenvalues --- 0.02194 0.02202 0.02213 0.02229 0.02233 Eigenvalues --- 0.02255 0.02256 0.02279 0.02301 0.02412 Eigenvalues --- 0.02462 0.02493 0.03121 0.04570 0.04692 Eigenvalues --- 0.04889 0.05091 0.05484 0.05556 0.05581 Eigenvalues --- 0.05832 0.06045 0.06118 0.06649 0.07253 Eigenvalues --- 0.07381 0.08474 0.08622 0.09876 0.12576 Eigenvalues --- 0.15064 0.15513 0.15799 0.15928 0.15946 Eigenvalues --- 0.15995 0.16001 0.16002 0.16011 0.16018 Eigenvalues --- 0.16020 0.16123 0.16172 0.16885 0.18533 Eigenvalues --- 0.19135 0.19248 0.20664 0.21980 0.22047 Eigenvalues --- 0.22206 0.22780 0.22982 0.23358 0.23747 Eigenvalues --- 0.23968 0.24538 0.24683 0.24810 0.24963 Eigenvalues --- 0.25065 0.25141 0.25823 0.26266 0.26579 Eigenvalues --- 0.27205 0.28300 0.29381 0.29702 0.30959 Eigenvalues --- 0.32105 0.33574 0.34448 0.34486 0.34526 Eigenvalues --- 0.34616 0.34685 0.34813 0.34910 0.35348 Eigenvalues --- 0.35415 0.35439 0.35461 0.35494 0.35555 Eigenvalues --- 0.35688 0.35972 0.36009 0.36419 0.36909 Eigenvalues --- 0.39457 0.40796 0.41136 0.41965 0.42327 Eigenvalues --- 0.42858 0.43979 0.45338 0.45533 0.46522 Eigenvalues --- 0.46753 0.46809 0.47062 0.47415 0.47532 Eigenvalues --- 0.47940 0.48398 0.49145 0.51230 0.51445 Eigenvalues --- 0.52281 0.53730 0.54069 0.56149 0.59220 Eigenvalues --- 0.64292 0.67601 1.26414 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 70 69 68 67 66 65 64 63 62 61 RFO step: Lambda=-1.20305312D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.10741245D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001971 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28399 0.00000 0.00000 0.00000 0.00000 3.28399 R2 3.24078 -0.00000 0.00000 -0.00000 -0.00000 3.24078 R3 2.56039 -0.00000 0.00000 0.00000 0.00000 2.56039 R4 2.54003 0.00000 0.00000 0.00000 0.00000 2.54003 R5 2.65202 -0.00000 0.00000 -0.00000 -0.00000 2.65202 R6 1.84701 -0.00000 0.00000 0.00000 0.00000 1.84701 R7 2.55187 -0.00000 0.00000 -0.00000 -0.00000 2.55187 R8 2.54375 0.00000 0.00000 0.00000 0.00000 2.54375 R9 2.73198 -0.00000 0.00000 -0.00000 -0.00000 2.73198 R10 2.49770 -0.00000 0.00000 -0.00000 -0.00000 2.49770 R11 2.56659 -0.00000 0.00000 -0.00000 -0.00000 2.56659 R12 2.49785 0.00000 0.00000 -0.00000 -0.00000 2.49785 R13 2.46561 0.00000 0.00000 0.00000 0.00000 2.46561 R14 2.60519 0.00000 0.00000 -0.00000 -0.00000 2.60519 R15 2.19787 0.00000 0.00000 -0.00000 -0.00000 2.19787 R16 2.04441 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2.65026 R35 2.61765 0.00000 0.00000 0.00000 0.00000 2.61765 R36 2.05050 -0.00000 0.00000 0.00000 0.00000 2.05050 R37 2.65080 0.00000 0.00000 -0.00000 -0.00000 2.65080 R38 2.04971 0.00000 0.00000 0.00000 0.00000 2.04971 R39 2.64891 0.00000 0.00000 0.00000 0.00000 2.64891 R40 2.61958 0.00000 0.00000 -0.00000 -0.00000 2.61958 R41 2.04993 0.00000 0.00000 0.00000 0.00000 2.04993 R42 2.04882 -0.00000 0.00000 0.00000 0.00000 2.04882 R43 2.63789 -0.00000 0.00000 -0.00000 -0.00000 2.63789 R44 2.63943 0.00000 0.00000 0.00000 0.00000 2.63943 R45 2.62049 0.00000 0.00000 0.00000 0.00000 2.62049 R46 2.04610 0.00000 0.00000 0.00000 0.00000 2.04610 R47 2.61997 -0.00000 0.00000 -0.00000 -0.00000 2.61997 R48 2.62934 -0.00000 0.00000 -0.00000 -0.00000 2.62934 R49 2.04877 0.00000 0.00000 0.00000 0.00000 2.04877 R50 2.61846 -0.00000 0.00000 -0.00000 -0.00000 2.61846 R51 2.04931 -0.00000 0.00000 0.00000 0.00000 2.04931 A1 1.56409 -0.00000 0.00000 -0.00000 -0.00000 1.56409 A2 1.85758 -0.00000 0.00000 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D48 -0.01249 -0.00000 0.00000 -0.00000 -0.00000 -0.01249 D49 -3.14007 -0.00000 0.00000 -0.00000 -0.00000 -3.14008 D50 2.06998 -0.00000 0.00000 -0.00000 -0.00000 2.06998 D51 -1.05761 -0.00000 0.00000 -0.00000 -0.00000 -1.05761 D52 -2.11083 0.00000 0.00000 -0.00000 -0.00000 -2.11083 D53 1.04477 0.00000 0.00000 -0.00000 -0.00000 1.04477 D54 1.00718 -0.00000 0.00000 -0.00000 -0.00000 1.00718 D55 3.10242 -0.00000 0.00000 -0.00000 -0.00000 3.10242 D56 -1.09013 -0.00000 0.00000 -0.00000 -0.00000 -1.09013 D57 -1.13264 0.00000 0.00000 -0.00000 -0.00000 -1.13264 D58 0.96261 0.00000 0.00000 -0.00000 -0.00000 0.96261 D59 3.05324 0.00000 0.00000 -0.00000 -0.00000 3.05324 D60 3.08600 -0.00000 0.00000 -0.00000 -0.00000 3.08599 D61 -1.10194 -0.00000 0.00000 -0.00000 -0.00000 -1.10195 D62 0.98869 -0.00000 0.00000 -0.00000 -0.00000 0.98869 D63 2.36178 0.00000 0.00000 0.00000 0.00000 2.36178 D64 -0.80795 0.00000 0.00000 0.00000 0.00000 -0.80795 D65 -1.77058 -0.00000 0.00000 0.00000 0.00000 -1.77057 D66 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-0.00000 -0.00000 0.00106 D121 3.13882 -0.00000 0.00000 -0.00000 -0.00000 3.13882 D122 -0.00061 0.00000 0.00000 0.00000 0.00000 -0.00061 D123 -0.00349 -0.00000 0.00000 -0.00000 -0.00000 -0.00349 D124 3.14026 0.00000 0.00000 0.00000 0.00000 3.14026 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000097 0.000006 NO RMS Displacement 0.000020 0.000004 NO Predicted change in Energy=-9.600068D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965007 7.977801 6.696177 2 9 0 -2.000555 10.814035 2.790447 3 9 0 2.384591 9.355876 -0.047433 4 8 0 1.084286 8.430106 4.473323 5 7 0 1.112235 11.209730 5.093615 6 7 0 2.117113 10.937273 5.953585 7 7 0 2.694599 12.634671 4.573022 8 7 0 -0.488044 7.380430 6.491699 9 7 0 3.764725 4.202471 11.976114 10 6 0 3.038856 11.816495 5.600998 11 6 0 1.474418 12.219247 4.280180 12 6 0 -0.110567 10.438699 5.111384 13 6 0 -0.053998 9.196425 4.179093 14 6 0 -1.351652 8.342116 4.377331 15 6 0 -1.365907 7.116378 3.454367 16 6 0 -1.473552 7.894170 5.808171 17 6 0 -2.183212 7.277916 8.052645 18 6 0 -0.863215 7.031635 7.771602 19 6 0 2.980868 4.684908 11.265099 20 6 0 0.124511 6.436284 8.682369 21 6 0 -0.109841 6.366567 10.063974 22 6 0 0.820461 5.791107 10.913780 23 6 0 2.016712 5.277023 10.391876 24 6 0 2.266427 5.348590 9.014411 25 6 0 1.326444 5.923434 8.173222 26 6 0 0.067774 9.647530 2.727445 27 6 0 1.184456 9.289983 1.969984 28 6 0 1.297012 9.716449 0.655299 29 6 0 0.330566 10.498860 0.042114 30 6 0 -0.788111 10.862856 0.785098 31 6 0 -0.898399 10.436320 2.098822 32 1 0 3.991818 11.872384 6.110069 33 1 0 0.826377 12.616676 3.511542 34 1 0 0.907646 7.989445 5.327673 35 1 0 -2.211412 8.975230 4.141367 36 1 0 -2.733405 7.070016 8.959110 37 1 0 -1.019833 6.780961 10.485378 38 1 0 0.631570 5.744523 11.980852 39 1 0 3.191764 4.951522 8.610888 40 1 0 1.515260 5.972353 7.106720 41 1 0 1.959306 8.679500 2.416376 42 1 0 0.452553 10.813421 -0.988216 43 1 0 -1.576568 11.472912 0.358253 44 1 0 -0.940309 11.089424 4.830620 45 1 0 -0.256496 10.114574 6.143208 46 1 0 -0.483925 6.497376 3.634075 47 1 0 -2.259252 6.513441 3.636408 48 1 0 -1.368446 7.423870 2.405819 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.922308 0.000000 3 F 8.717428 5.423033 0.000000 4 O 4.641382 4.246343 4.794275 0.000000 5 N 5.444030 3.892379 5.611242 2.848131 0.000000 6 N 5.927719 5.193824 6.211649 3.089303 1.350393 7 N 7.630555 5.341981 5.674082 4.503489 2.192111 8 N 2.556170 5.270351 7.410442 2.765481 4.379391 9 N 9.349873 12.701484 13.154011 9.019397 10.173797 10 C 7.209810 5.856602 6.195764 4.069352 2.082660 11 C 6.598135 4.033529 5.268353 3.814065 1.346097 12 C 4.088449 3.016567 5.831956 2.422651 1.445700 13 C 4.036673 2.886881 4.882178 1.403391 2.499969 14 C 2.848277 3.008265 5.879265 2.439416 3.847987 15 C 3.715978 3.810018 5.598588 2.961013 5.058047 16 C 1.737811 4.232021 7.163096 2.934549 4.264952 17 C 1.714949 6.342573 9.528588 4.981529 5.922414 18 C 2.543481 6.357043 8.779957 4.077638 5.341394 19 C 8.189727 11.584494 12.253443 7.984470 9.173457 20 C 3.983259 7.641685 9.478471 4.755267 6.053142 21 C 4.700011 8.732638 10.835068 6.077789 7.046571 22 C 6.074502 9.958739 11.631950 6.965157 7.957444 23 C 6.765347 10.226371 11.213900 6.770571 8.005414 24 C 6.297211 9.317508 9.909052 5.613794 7.145471 25 C 4.981831 7.997572 8.971092 4.475634 6.121665 26 C 5.266553 2.375434 3.626658 2.358708 3.021611 27 C 6.424699 3.624940 2.348326 2.648797 3.667113 28 C 7.594729 4.078909 1.344125 4.034506 4.686437 29 C 7.841753 3.617567 2.352329 4.948075 5.160815 30 C 6.928440 2.343892 3.609727 4.798661 4.721754 31 C 5.608106 1.354903 4.068389 3.687030 3.689119 32 H 7.994292 6.931704 6.843305 4.793950 3.124786 33 H 6.784958 3.429436 5.072194 4.303359 2.136391 34 H 4.107356 4.782620 5.739360 0.977393 3.235255 35 H 2.844261 2.291430 6.230102 3.356929 4.116600 36 H 2.449200 7.253079 10.608339 6.045403 6.846037 37 H 4.424270 8.742966 11.364875 6.579651 7.295945 38 H 6.771313 10.820886 12.680480 7.986257 8.805314 39 H 7.122522 9.757396 9.747635 5.801850 7.474010 40 H 4.925765 7.377876 7.961524 3.627820 5.625401 41 H 6.561854 4.514052 2.590116 2.249197 3.779842 42 H 8.875266 4.505112 2.596590 5.992301 6.130327 43 H 7.369725 2.555279 4.509679 5.768241 5.451842 44 H 4.154744 2.315656 6.152687 3.361341 2.072819 45 H 3.493938 3.843435 6.773108 2.724636 2.043143 46 H 4.209975 4.652464 5.472925 2.626608 5.185003 47 H 3.464769 4.390636 6.573842 3.943764 5.962005 48 H 4.611183 3.469975 4.882251 3.361990 5.264101 6 7 8 9 10 6 N 0.000000 7 N 2.262876 0.000000 8 N 4.441569 6.435650 0.000000 9 N 9.183846 11.271775 7.633104 0.000000 10 C 1.321727 1.358182 5.736815 9.957025 0.000000 11 C 2.203814 1.321808 5.670645 11.346435 2.086681 12 C 2.433195 3.602927 3.376502 10.051514 3.472307 13 C 3.300469 4.419446 2.972269 10.015775 4.295618 14 C 4.609961 5.902243 2.478146 10.052635 5.731076 15 C 5.742539 6.941948 3.172656 10.365056 6.789776 16 C 4.708980 6.432062 1.304747 8.894475 5.982423 17 C 6.024096 8.037141 2.306654 7.760793 7.340250 18 C 5.238468 7.367698 1.378609 6.862937 6.544660 19 C 8.249262 10.395411 6.487260 1.163064 9.107411 20 C 5.628110 7.868423 2.462858 5.393499 6.850907 21 C 6.538040 8.792302 3.732573 4.832375 7.715839 22 C 7.264149 9.515880 4.877800 3.510128 8.333800 23 C 7.193534 9.404976 5.090139 2.592299 8.170801 24 C 6.373722 8.543784 4.252007 3.511433 7.354035 25 C 5.539903 7.737828 2.871015 4.834140 6.654086 26 C 4.033759 4.385132 4.429253 11.351386 4.667875 27 C 4.410498 4.499253 5.185514 11.517951 4.796492 28 C 5.498620 5.081125 6.535057 12.831773 5.648377 29 C 6.191078 5.538905 7.210539 13.923301 6.322357 30 C 5.929513 5.442147 6.691982 13.795937 6.224790 31 C 4.919702 4.885085 5.366957 12.576426 5.447211 32 H 2.100819 2.150900 6.355506 9.658655 1.081856 33 H 3.232641 2.148794 6.166628 12.291529 3.146614 34 H 3.247193 5.033967 1.916718 8.167364 4.388972 35 H 5.086243 6.135697 3.322264 10.948821 6.145619 36 H 6.893212 8.925603 3.350540 7.716917 8.192984 37 H 6.903079 9.111470 4.073283 5.635858 8.104735 38 H 8.093172 10.325026 5.836140 3.492077 9.130521 39 H 6.636667 8.693809 4.891988 3.494868 7.497378 40 H 5.132483 7.224745 2.524710 5.648324 6.224351 41 H 4.199321 4.564554 4.928018 10.709431 4.598694 42 H 7.139657 6.266665 8.283675 14.924777 7.149326 43 H 6.725915 6.112023 7.453352 14.709296 6.993323 44 H 3.260679 3.958119 4.089053 10.982965 4.117751 45 H 2.519287 4.186327 2.765972 9.227457 3.748316 46 H 5.644307 6.975028 2.990955 9.638839 6.676212 47 H 6.640193 7.930154 3.470091 10.544172 7.749319 48 H 6.089316 6.953960 4.179881 11.327726 6.994902 11 12 13 14 15 11 C 0.000000 12 C 2.524565 0.000000 13 C 3.388764 1.554223 0.000000 14 C 4.798776 2.544560 1.566221 0.000000 15 C 5.898193 3.919106 2.563772 1.534438 0.000000 16 C 5.452666 2.969489 2.522874 1.504267 2.481318 17 C 7.212939 4.789303 4.818572 3.915603 4.673140 18 C 6.675767 4.387634 4.271683 3.671104 4.347228 19 C 10.383869 8.973923 8.931724 8.921169 9.263586 20 C 7.392169 5.369034 5.284859 4.934025 5.478674 21 C 8.379499 6.411740 6.530164 6.146771 6.769550 22 C 9.260307 7.492311 7.597163 7.345127 7.885391 23 C 9.265062 7.684518 7.632053 7.544232 7.934379 24 C 8.381297 6.840537 6.600797 6.599561 6.872628 25 C 7.403710 5.641584 5.345200 5.237462 5.562325 26 C 3.317132 2.518118 1.524993 2.537912 2.998430 27 C 3.741881 3.586785 2.534301 3.622929 3.665010 28 C 4.408542 4.728596 3.809564 4.770507 4.656854 29 C 4.714800 5.088783 4.354173 5.125964 5.095358 30 C 4.378862 4.399514 3.851638 4.424460 4.636264 31 C 3.683397 3.113875 2.564738 3.127736 3.616363 32 H 3.131471 4.458967 5.220925 6.634595 7.640521 33 H 1.081069 2.860234 3.594273 4.874963 5.921372 34 H 4.394279 2.661275 1.923745 2.476278 3.072549 35 H 4.912052 2.737923 2.169051 1.093480 2.154571 36 H 8.130974 5.747373 5.877874 4.951785 5.672248 37 H 8.619786 6.563964 6.821769 6.313125 7.047508 38 H 10.096176 8.353182 8.558801 8.276121 8.864132 39 H 8.632736 7.298016 6.942261 7.075434 7.214477 40 H 6.856725 5.154894 4.629062 4.613516 4.790574 41 H 4.029726 3.826516 2.725395 3.862851 3.818091 42 H 5.547662 6.136989 5.438046 6.176698 6.058999 43 H 5.024644 5.080453 4.701003 5.099555 5.348803 44 H 2.722204 1.091211 2.189401 2.814671 4.226144 45 H 3.300997 1.091336 2.177556 2.731170 4.177299 46 H 6.082134 4.225620 2.786888 2.169895 1.092406 47 H 6.849157 4.711693 3.515118 2.171810 1.093040 48 H 5.881390 4.241643 2.830941 2.174930 1.092708 16 17 18 19 20 16 C 0.000000 17 C 2.433321 0.000000 18 C 2.229695 1.371871 0.000000 19 C 7.740755 6.611450 5.699879 0.000000 20 C 3.597256 2.535839 1.469538 4.230436 0.000000 21 C 4.722831 3.029004 2.502969 3.717952 1.403073 22 C 5.979349 4.406671 3.774514 2.452439 2.424829 23 C 6.327856 5.207200 4.270653 1.429236 2.801201 24 C 5.545034 4.944348 3.764555 2.452854 2.425106 25 C 4.161399 3.763887 2.486768 3.718974 1.402459 26 C 3.865336 6.248181 5.757879 10.295886 6.765828 27 C 4.872882 7.237981 6.553767 10.527724 7.370427 28 C 6.127709 8.531069 7.906743 11.862531 8.750320 29 C 6.579260 8.992339 8.555218 12.914393 9.549921 30 C 5.874878 8.222855 7.968384 12.735881 9.099138 31 C 4.533497 6.861069 6.616159 11.495569 7.771083 32 H 6.766653 7.938119 7.054424 8.902594 7.150103 33 H 5.732908 7.627686 7.224646 11.299222 8.088715 34 H 2.431061 4.181524 3.166408 7.104312 3.778835 35 H 2.119283 4.263773 4.332874 9.803784 5.702935 36 H 3.492117 1.080562 2.215685 6.607514 2.940389 37 H 4.829219 2.742007 2.729825 4.583341 2.163138 38 H 6.866914 5.070019 4.648529 2.674751 3.408171 39 H 6.187049 5.883376 4.634019 2.675892 3.408471 40 H 3.783201 4.034596 2.687246 4.593216 2.152228 41 H 4.889328 7.133893 6.273798 9.762185 6.903706 42 H 7.643479 10.059036 9.631592 13.931790 10.620129 43 H 6.520706 8.784627 8.671307 13.631086 9.876851 44 H 3.383725 5.143330 5.012082 9.889185 6.133638 45 H 2.554147 3.924896 3.538967 8.136066 4.485791 46 H 2.767144 4.797976 4.189083 8.574518 5.085193 47 H 2.690779 4.482561 4.395142 9.433945 5.581218 48 H 3.436310 5.707170 5.403770 10.242328 6.526816 21 22 23 24 25 21 C 0.000000 22 C 1.385203 0.000000 23 C 2.411816 1.402741 0.000000 24 C 2.790074 2.427806 1.401745 0.000000 25 C 2.415414 2.790016 2.411793 1.386223 0.000000 26 C 8.038714 9.080452 9.035662 7.927225 6.716370 27 C 8.702542 9.610729 9.366150 8.144274 7.059318 28 C 10.085837 10.994173 10.725083 9.481177 8.420629 29 C 10.849308 11.857321 11.714447 10.524969 9.383028 30 C 10.333161 11.441169 11.461185 10.366240 9.135295 31 C 8.979330 10.111181 10.192692 9.150219 7.887611 32 H 7.922815 8.373475 8.107633 7.346569 6.837458 33 H 9.103556 10.068840 10.130469 9.229322 8.171953 34 H 5.108969 6.003739 5.850933 4.734178 3.541320 35 H 6.804336 8.074433 8.403727 7.546530 6.171364 36 H 2.932346 4.252800 5.275534 5.288165 4.291229 37 H 1.085076 2.133078 3.389864 3.874911 3.403885 38 H 2.147336 1.084662 2.159171 3.410175 3.874649 39 H 3.874843 3.410468 2.158383 1.084778 2.148391 40 H 3.397309 3.874184 3.395171 2.143039 1.084191 41 H 8.253289 9.046859 8.671145 7.397524 6.413867 42 H 11.926512 12.923486 12.751658 11.541536 10.421497 43 H 11.064676 12.224885 12.327786 11.278520 10.014885 44 H 7.098101 8.256955 8.570621 7.793872 6.557332 45 H 5.425999 6.527677 6.827925 6.109301 4.918568 46 H 6.442099 7.429289 7.308237 6.150785 4.920437 47 H 6.779022 7.935146 8.090053 7.124715 5.812745 48 H 7.832580 8.935470 8.935623 7.822569 6.540388 26 27 28 29 30 26 C 0.000000 27 C 1.395910 0.000000 28 C 2.410304 1.386701 0.000000 29 C 2.829280 2.430473 1.386428 0.000000 30 C 2.445868 2.787276 2.383030 1.391386 0.000000 31 C 1.396727 2.380961 2.724299 2.396730 1.385629 32 H 5.638284 5.629421 6.454809 7.218824 7.226492 33 H 3.163245 3.683953 4.097675 4.094863 3.621596 34 H 3.196219 3.611384 4.996522 5.879398 5.636228 35 H 2.765113 4.043005 5.001111 5.058357 4.105297 36 H 7.302317 8.314191 9.602143 10.032832 9.218692 37 H 8.341800 9.146913 10.517382 11.167279 10.526680 38 H 10.058671 10.634540 12.020281 12.854096 12.391841 39 H 8.150258 8.182490 9.464989 10.601100 10.584247 40 H 5.897473 6.123901 7.462354 8.473573 8.317779 41 H 2.147496 1.082750 2.148322 3.405875 3.869937 42 H 3.913246 3.406977 2.148860 1.084163 2.164793 43 H 3.413056 3.871190 3.380956 2.164689 1.084449 44 H 2.742013 3.991974 4.931935 4.989357 4.054720 45 H 3.462761 4.491335 5.717433 6.141308 5.436165 46 H 3.324126 3.653949 4.733632 5.438516 5.221745 47 H 4.007964 4.727079 5.638553 5.958999 5.404779 48 H 2.666615 3.192122 3.927456 4.234302 3.845797 31 32 33 34 35 31 C 0.000000 32 H 6.485878 0.000000 33 H 3.118427 4.162490 0.000000 34 H 4.435592 5.020107 4.971539 0.000000 35 H 2.833863 7.123858 4.783824 3.479599 0.000000 36 H 7.858932 8.741190 8.550642 5.223977 5.207011 37 H 9.149356 8.377504 9.278925 5.637156 6.817708 38 H 11.045736 9.127324 10.908420 7.027139 8.943015 39 H 9.445605 7.402197 9.505418 5.022517 8.084624 40 H 7.129643 6.475880 7.585967 2.757330 5.630157 41 H 3.369531 5.288571 4.240787 3.171406 4.523045 42 H 3.390734 8.002090 4.862026 6.933426 6.065334 43 H 2.136356 8.015603 4.126206 6.557514 4.577488 44 H 2.809097 5.155182 2.682098 3.643057 2.561364 45 H 4.107629 4.597735 3.789300 2.556657 3.021120 46 H 4.247831 7.419807 6.259212 2.651605 3.062893 47 H 4.427761 8.597275 6.840042 3.881778 2.513498 48 H 3.064319 7.889435 5.745007 3.746692 2.475770 36 37 38 39 40 36 H 0.000000 37 H 2.312871 0.000000 38 H 4.712845 2.457189 0.000000 39 H 6.302136 4.959649 4.305822 0.000000 40 H 4.763126 4.300683 4.958828 2.472910 0.000000 41 H 8.210929 8.808434 10.092382 7.334082 5.433706 42 H 11.095616 12.250388 13.925605 11.576180 9.491748 43 H 9.731316 11.175107 13.144395 11.548658 9.238905 44 H 6.034505 7.109533 9.064468 8.308929 6.115134 45 H 4.830498 5.527214 7.346026 6.681097 4.607111 46 H 5.808965 6.878078 8.454572 6.377227 4.041244 47 H 5.372686 6.965350 8.864413 7.543117 5.155850 48 H 6.703279 8.112591 9.924793 8.087701 5.702731 41 42 43 44 45 41 H 0.000000 42 H 4.291289 0.000000 43 H 4.953930 2.522943 0.000000 44 H 4.477061 5.989583 4.533647 0.000000 45 H 4.567110 7.200579 6.087148 1.772236 0.000000 46 H 3.494830 6.393028 6.056471 4.767274 4.408127 47 H 4.896583 6.872471 5.984038 4.909722 4.823197 48 H 3.556776 5.130747 4.542091 4.415795 4.737552 46 47 48 46 H 0.000000 47 H 1.775401 0.000000 48 H 1.774650 1.771091 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2295882 0.0722157 0.0655256 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2350762142 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-53453.chk" B after Tr= 0.000026 0.000001 -0.000005 Rot= 1.000000 -0.000000 0.000000 -0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40649283. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 212. Iteration 1 A*A^-1 deviation from orthogonality is 3.28D-15 for 1330 708. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 217. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2438 611. Error on total polarization charges = 0.00935 SCF Done: E(RAPF) = -1794.20712089 A.U. after 3 cycles NFock= 3 Conv=0.47D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000015 0.000000271 -0.000000074 2 9 0.000000289 0.000000790 0.000000478 3 9 -0.000000000 0.000000690 0.000000074 4 8 -0.000000069 0.000000046 0.000000078 5 7 0.000000454 -0.000000077 0.000000519 6 7 0.000000205 -0.000000241 0.000000232 7 7 0.000000745 -0.000000145 0.000000717 8 7 -0.000000193 -0.000000061 -0.000000204 9 7 -0.000000468 -0.000001642 -0.000000888 10 6 0.000000512 -0.000000407 0.000000591 11 6 0.000000317 -0.000000078 0.000000624 12 6 0.000000262 0.000000164 0.000000400 13 6 -0.000000008 0.000000293 0.000000026 14 6 -0.000000036 0.000000550 0.000000028 15 6 -0.000000226 0.000000579 -0.000000222 16 6 -0.000000059 0.000000141 -0.000000062 17 6 -0.000000109 -0.000000150 -0.000000070 18 6 -0.000000099 -0.000000226 -0.000000300 19 6 -0.000000283 -0.000001474 -0.000000646 20 6 -0.000000200 -0.000000566 -0.000000338 21 6 -0.000000178 -0.000000766 -0.000000397 22 6 -0.000000355 -0.000001004 -0.000000483 23 6 -0.000000338 -0.000001114 -0.000000691 24 6 -0.000000327 -0.000000913 -0.000000660 25 6 -0.000000366 -0.000000582 -0.000000496 26 6 0.000000096 0.000000526 0.000000158 27 6 -0.000000091 0.000000547 0.000000178 28 6 0.000000076 0.000000682 0.000000263 29 6 0.000000146 0.000000975 0.000000301 30 6 0.000000162 0.000001014 0.000000454 31 6 0.000000260 0.000000695 0.000000531 32 1 0.000000496 -0.000000625 0.000000502 33 1 0.000000526 0.000000295 0.000000683 34 1 -0.000000034 -0.000000033 -0.000000189 35 1 0.000000026 0.000000570 0.000000144 36 1 -0.000000129 -0.000000173 -0.000000173 37 1 -0.000000116 -0.000000720 -0.000000275 38 1 -0.000000218 -0.000001225 -0.000000488 39 1 -0.000000405 -0.000000970 -0.000000716 40 1 -0.000000308 -0.000000456 -0.000000482 41 1 -0.000000054 0.000000325 -0.000000046 42 1 0.000000154 0.000001148 0.000000383 43 1 0.000000275 0.000001195 0.000000563 44 1 0.000000371 0.000000294 0.000000486 45 1 0.000000247 -0.000000067 0.000000262 46 1 -0.000000360 0.000000444 -0.000000347 47 1 -0.000000339 0.000000696 -0.000000288 48 1 -0.000000236 0.000000785 -0.000000140 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001642 RMS 0.000000498 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000204 RMS 0.000000035 Search for a local minimum. Step number 71 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 71 DE= -2.27D-11 DEPred=-9.60D-12 R= 2.37D+00 Trust test= 2.37D+00 RLast= 8.92D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 ITU= 0 -1 -1 0 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 ITU= -1 -1 0 0 0 -1 0 0 -1 0 0 0 0 0 0 0 0 0 1 0 ITU= 0 1 1 -1 1 -1 1 -1 -1 1 0 Eigenvalues --- 0.00211 0.00245 0.00309 0.00389 0.00524 Eigenvalues --- 0.00800 0.00942 0.01268 0.01442 0.01636 Eigenvalues --- 0.01794 0.01924 0.02047 0.02067 0.02080 Eigenvalues --- 0.02129 0.02141 0.02154 0.02175 0.02186 Eigenvalues --- 0.02194 0.02202 0.02213 0.02229 0.02233 Eigenvalues --- 0.02255 0.02255 0.02279 0.02300 0.02413 Eigenvalues --- 0.02463 0.02492 0.03111 0.04574 0.04694 Eigenvalues --- 0.04890 0.05096 0.05483 0.05554 0.05582 Eigenvalues --- 0.05850 0.06022 0.06129 0.06653 0.07257 Eigenvalues --- 0.07383 0.08474 0.08606 0.09869 0.12584 Eigenvalues --- 0.15097 0.15504 0.15773 0.15929 0.15946 Eigenvalues --- 0.15996 0.16001 0.16002 0.16010 0.16018 Eigenvalues --- 0.16019 0.16124 0.16165 0.16879 0.18454 Eigenvalues --- 0.19081 0.19251 0.20705 0.21980 0.22037 Eigenvalues --- 0.22174 0.22803 0.22980 0.23361 0.23741 Eigenvalues --- 0.23974 0.24529 0.24679 0.24818 0.24959 Eigenvalues --- 0.25064 0.25152 0.25823 0.26299 0.26555 Eigenvalues --- 0.27203 0.28284 0.29381 0.29678 0.30956 Eigenvalues --- 0.32135 0.33539 0.34450 0.34486 0.34523 Eigenvalues --- 0.34600 0.34685 0.34810 0.34932 0.35347 Eigenvalues --- 0.35415 0.35444 0.35462 0.35494 0.35555 Eigenvalues --- 0.35689 0.35972 0.36011 0.36408 0.36904 Eigenvalues --- 0.39439 0.40823 0.41185 0.42028 0.42324 Eigenvalues --- 0.42912 0.43811 0.45349 0.45599 0.46520 Eigenvalues --- 0.46723 0.46804 0.46981 0.47419 0.47534 Eigenvalues --- 0.47929 0.48364 0.49176 0.51287 0.51406 Eigenvalues --- 0.52266 0.53688 0.54061 0.56117 0.59231 Eigenvalues --- 0.64366 0.67578 1.26440 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 71 70 69 68 67 66 65 64 63 62 RFO step: Lambda=-1.31218009D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.10892778D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001453 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28399 -0.00000 0.00000 -0.00000 -0.00000 3.28399 R2 3.24078 0.00000 0.00000 0.00000 0.00000 3.24078 R3 2.56039 -0.00000 0.00000 -0.00000 -0.00000 2.56039 R4 2.54003 0.00000 0.00000 -0.00000 -0.00000 2.54003 R5 2.65202 0.00000 0.00000 0.00000 0.00000 2.65202 R6 1.84701 -0.00000 0.00000 -0.00000 -0.00000 1.84701 R7 2.55187 -0.00000 0.00000 -0.00000 -0.00000 2.55187 R8 2.54375 -0.00000 0.00000 -0.00000 -0.00000 2.54375 R9 2.73198 -0.00000 0.00000 0.00000 0.00000 2.73198 R10 2.49770 -0.00000 0.00000 0.00000 0.00000 2.49770 R11 2.56659 -0.00000 0.00000 -0.00000 -0.00000 2.56659 R12 2.49785 0.00000 0.00000 0.00000 0.00000 2.49786 R13 2.46561 -0.00000 0.00000 0.00000 0.00000 2.46561 R14 2.60519 -0.00000 0.00000 -0.00000 -0.00000 2.60519 R15 2.19787 -0.00000 0.00000 0.00000 0.00000 2.19787 R16 2.04441 0.00000 0.00000 0.00000 0.00000 2.04441 R17 2.04293 0.00000 0.00000 -0.00000 -0.00000 2.04293 R18 2.93706 -0.00000 0.00000 0.00000 0.00000 2.93706 R19 2.06209 -0.00000 0.00000 -0.00000 -0.00000 2.06209 R20 2.06233 -0.00000 0.00000 -0.00000 -0.00000 2.06233 R21 2.95973 -0.00000 0.00000 -0.00000 -0.00000 2.95973 R22 2.88182 -0.00000 0.00000 -0.00000 -0.00000 2.88182 R23 2.89967 0.00000 0.00000 0.00000 0.00000 2.89967 R24 2.84265 -0.00000 0.00000 0.00000 0.00000 2.84265 R25 2.06638 -0.00000 0.00000 -0.00000 -0.00000 2.06638 R26 2.06435 -0.00000 0.00000 -0.00000 -0.00000 2.06435 R27 2.06555 0.00000 0.00000 0.00000 0.00000 2.06555 R28 2.06492 -0.00000 0.00000 -0.00000 -0.00000 2.06492 R29 2.59246 0.00000 0.00000 0.00000 0.00000 2.59246 R30 2.04197 0.00000 0.00000 -0.00000 -0.00000 2.04197 R31 2.77702 0.00000 0.00000 0.00000 0.00000 2.77702 R32 2.70086 0.00000 0.00000 0.00000 0.00000 2.70086 R33 2.65142 -0.00000 0.00000 0.00000 0.00000 2.65142 R34 2.65026 -0.00000 0.00000 -0.00000 -0.00000 2.65026 R35 2.61765 -0.00000 0.00000 -0.00000 -0.00000 2.61765 R36 2.05050 -0.00000 0.00000 -0.00000 -0.00000 2.05050 R37 2.65080 0.00000 0.00000 0.00000 0.00000 2.65080 R38 2.04971 0.00000 0.00000 0.00000 0.00000 2.04971 R39 2.64891 0.00000 0.00000 -0.00000 -0.00000 2.64891 R40 2.61958 0.00000 0.00000 0.00000 0.00000 2.61958 R41 2.04993 0.00000 0.00000 0.00000 0.00000 2.04993 R42 2.04882 -0.00000 0.00000 -0.00000 -0.00000 2.04882 R43 2.63789 -0.00000 0.00000 -0.00000 -0.00000 2.63789 R44 2.63943 -0.00000 0.00000 -0.00000 -0.00000 2.63943 R45 2.62049 -0.00000 0.00000 -0.00000 -0.00000 2.62049 R46 2.04610 -0.00000 0.00000 -0.00000 -0.00000 2.04610 R47 2.61997 0.00000 0.00000 0.00000 0.00000 2.61997 R48 2.62934 0.00000 0.00000 0.00000 0.00000 2.62934 R49 2.04877 0.00000 0.00000 0.00000 0.00000 2.04877 R50 2.61846 0.00000 0.00000 0.00000 0.00000 2.61846 R51 2.04931 0.00000 0.00000 0.00000 0.00000 2.04931 A1 1.56409 0.00000 0.00000 0.00000 0.00000 1.56409 A2 1.85758 0.00000 0.00000 0.00000 0.00000 1.85758 A3 1.91338 -0.00000 0.00000 0.00000 0.00000 1.91338 A4 2.11061 -0.00000 0.00000 -0.00000 -0.00000 2.11061 A5 2.25878 0.00000 0.00000 0.00000 0.00000 2.25878 A6 1.78733 0.00000 0.00000 0.00000 0.00000 1.78734 A7 1.78476 -0.00000 0.00000 0.00000 0.00000 1.78476 A8 1.96107 0.00000 0.00000 0.00000 0.00000 1.96107 A9 2.01072 -0.00000 0.00000 -0.00000 -0.00000 2.01072 A10 2.12132 0.00000 0.00000 0.00000 0.00000 2.12132 A11 2.15113 0.00000 0.00000 0.00000 0.00000 2.15113 A12 1.92858 -0.00000 0.00000 -0.00000 -0.00000 1.92858 A13 2.14607 0.00000 0.00000 0.00000 0.00000 2.14607 A14 2.20848 -0.00000 0.00000 0.00000 0.00000 2.20848 A15 1.96939 -0.00000 0.00000 -0.00000 -0.00000 1.96939 A16 1.89858 0.00000 0.00000 0.00000 0.00000 1.89858 A17 1.85784 0.00000 0.00000 -0.00000 -0.00000 1.85784 A18 1.92835 -0.00000 0.00000 0.00000 0.00000 1.92835 A19 1.91199 0.00000 0.00000 -0.00000 -0.00000 1.91199 A20 1.89515 0.00000 0.00000 0.00000 0.00000 1.89515 A21 1.91794 -0.00000 0.00000 -0.00000 -0.00000 1.91794 A22 1.92584 -0.00000 0.00000 0.00000 0.00000 1.92584 A23 1.87165 0.00000 0.00000 0.00000 0.00000 1.87165 A24 1.90699 0.00000 0.00000 0.00000 0.00000 1.90699 A25 1.91502 -0.00000 0.00000 -0.00000 -0.00000 1.91502 A26 1.92623 -0.00000 0.00000 -0.00000 -0.00000 1.92623 A27 1.94689 -0.00000 0.00000 0.00000 0.00000 1.94689 A28 1.92833 0.00000 0.00000 0.00000 0.00000 1.92833 A29 1.88421 0.00000 0.00000 0.00000 0.00000 1.88421 A30 1.91082 -0.00000 0.00000 -0.00000 -0.00000 1.91082 A31 1.90224 -0.00000 0.00000 -0.00000 -0.00000 1.90224 A32 1.89015 0.00000 0.00000 -0.00000 -0.00000 1.89015 A33 1.92431 0.00000 0.00000 0.00000 0.00000 1.92431 A34 1.92629 -0.00000 0.00000 -0.00000 -0.00000 1.92629 A35 1.93096 -0.00000 0.00000 0.00000 0.00000 1.93096 A36 1.89643 -0.00000 0.00000 -0.00000 -0.00000 1.89643 A37 1.89567 -0.00000 0.00000 0.00000 0.00000 1.89567 A38 1.88930 0.00000 0.00000 -0.00000 -0.00000 1.88930 A39 1.98177 0.00000 0.00000 0.00000 0.00000 1.98177 A40 2.14274 -0.00000 0.00000 -0.00000 -0.00000 2.14274 A41 2.15838 -0.00000 0.00000 0.00000 0.00000 2.15838 A42 1.92822 -0.00000 0.00000 -0.00000 -0.00000 1.92822 A43 2.10590 0.00000 0.00000 -0.00000 -0.00000 2.10590 A44 2.24879 0.00000 0.00000 0.00000 0.00000 2.24879 A45 1.98955 0.00000 0.00000 -0.00000 -0.00000 1.98955 A46 2.08860 0.00000 0.00000 0.00000 0.00000 2.08861 A47 2.20493 -0.00000 0.00000 -0.00000 -0.00000 2.20493 A48 2.11548 0.00000 0.00000 0.00000 0.00000 2.11548 A49 2.09345 -0.00000 0.00000 0.00000 0.00000 2.09345 A50 2.07426 0.00000 0.00000 -0.00000 -0.00000 2.07426 A51 2.10897 0.00000 0.00000 0.00000 0.00000 2.10897 A52 2.09847 0.00000 0.00000 0.00000 0.00000 2.09847 A53 2.07560 -0.00000 0.00000 -0.00000 -0.00000 2.07560 A54 2.09063 -0.00000 0.00000 0.00000 0.00000 2.09063 A55 2.09951 0.00000 0.00000 0.00000 0.00000 2.09951 A56 2.09301 -0.00000 0.00000 -0.00000 -0.00000 2.09301 A57 2.09417 0.00000 0.00000 -0.00000 -0.00000 2.09417 A58 2.09597 0.00000 0.00000 0.00000 0.00000 2.09597 A59 2.09304 -0.00000 0.00000 -0.00000 -0.00000 2.09304 A60 2.09057 -0.00000 0.00000 -0.00000 -0.00000 2.09057 A61 2.09303 0.00000 0.00000 0.00000 0.00000 2.09303 A62 2.09958 0.00000 0.00000 -0.00000 -0.00000 2.09958 A63 2.10886 0.00000 0.00000 0.00000 0.00000 2.10886 A64 2.08274 -0.00000 0.00000 0.00000 0.00000 2.08274 A65 2.09156 -0.00000 0.00000 -0.00000 -0.00000 2.09156 A66 2.09976 0.00000 0.00000 0.00000 0.00000 2.09976 A67 2.14152 -0.00000 0.00000 -0.00000 -0.00000 2.14152 A68 2.04182 0.00000 0.00000 0.00000 0.00000 2.04182 A69 2.09510 0.00000 0.00000 0.00000 0.00000 2.09510 A70 2.08655 0.00000 0.00000 0.00000 0.00000 2.08655 A71 2.10154 -0.00000 0.00000 -0.00000 -0.00000 2.10154 A72 2.07013 0.00000 0.00000 0.00000 0.00000 2.07013 A73 2.07623 0.00000 0.00000 0.00000 0.00000 2.07623 A74 2.13682 -0.00000 0.00000 -0.00000 -0.00000 2.13682 A75 2.06226 -0.00000 0.00000 -0.00000 -0.00000 2.06226 A76 2.10090 0.00000 0.00000 0.00000 0.00000 2.10090 A77 2.12003 0.00000 0.00000 -0.00000 -0.00000 2.12003 A78 2.08259 -0.00000 0.00000 -0.00000 -0.00000 2.08259 A79 2.11945 0.00000 0.00000 -0.00000 -0.00000 2.11945 A80 2.08114 0.00000 0.00000 0.00000 0.00000 2.08114 A81 2.08334 -0.00000 0.00000 -0.00000 -0.00000 2.08334 A82 2.05206 0.00000 0.00000 0.00000 0.00000 2.05206 A83 2.14778 0.00000 0.00000 0.00000 0.00000 2.14778 A84 3.14103 0.00000 0.00000 -0.00000 -0.00000 3.14103 A85 3.14245 0.00000 0.00000 0.00000 0.00000 3.14245 D1 0.00082 -0.00000 0.00000 -0.00000 -0.00000 0.00082 D2 3.11686 -0.00000 0.00000 -0.00000 -0.00000 3.11686 D3 0.00676 0.00000 0.00000 0.00000 0.00000 0.00676 D4 -3.11186 0.00000 0.00000 -0.00000 -0.00000 -3.11186 D5 1.27052 0.00000 0.00000 0.00000 0.00000 1.27053 D6 -0.83348 -0.00000 0.00000 0.00000 0.00000 -0.83348 D7 -2.93207 -0.00000 0.00000 0.00000 0.00000 -2.93207 D8 0.00187 0.00000 0.00000 0.00000 0.00000 0.00187 D9 3.11518 0.00000 0.00000 0.00000 0.00000 3.11518 D10 -0.00285 0.00000 0.00000 -0.00000 -0.00000 -0.00285 D11 -3.13384 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0.00000 -0.00000 -0.00000 3.14111 D30 0.92107 -0.00000 0.00000 -0.00001 -0.00001 0.92106 D31 3.03642 0.00000 0.00000 -0.00001 -0.00001 3.03641 D32 -1.13276 -0.00000 0.00000 -0.00001 -0.00001 -1.13277 D33 3.05077 -0.00000 0.00000 -0.00001 -0.00001 3.05076 D34 -1.11706 -0.00000 0.00000 -0.00001 -0.00001 -1.11707 D35 0.99694 -0.00000 0.00000 -0.00001 -0.00001 0.99694 D36 -1.14529 -0.00000 0.00000 -0.00001 -0.00001 -1.14530 D37 0.97006 0.00000 0.00000 -0.00001 -0.00001 0.97005 D38 3.08406 -0.00000 0.00000 -0.00001 -0.00001 3.08406 D39 -1.05488 -0.00000 0.00000 -0.00000 -0.00000 -1.05489 D40 1.07487 -0.00000 0.00000 -0.00000 -0.00000 1.07487 D41 3.13880 0.00000 0.00000 -0.00000 -0.00000 3.13880 D42 3.11775 -0.00000 0.00000 -0.00000 -0.00000 3.11775 D43 -1.03568 -0.00000 0.00000 -0.00000 -0.00000 -1.03568 D44 1.02825 -0.00000 0.00000 -0.00000 -0.00000 1.02825 D45 1.01057 0.00000 0.00000 -0.00000 -0.00000 1.01057 D46 3.14033 -0.00000 0.00000 -0.00000 -0.00000 3.14032 D47 -1.07893 0.00000 0.00000 -0.00000 -0.00000 -1.07893 D48 -0.01249 0.00000 0.00000 0.00000 0.00000 -0.01249 D49 -3.14008 0.00000 0.00000 0.00000 0.00000 -3.14007 D50 2.06998 -0.00000 0.00000 0.00000 0.00000 2.06998 D51 -1.05761 -0.00000 0.00000 0.00000 0.00000 -1.05761 D52 -2.11083 0.00000 0.00000 0.00000 0.00000 -2.11083 D53 1.04477 0.00000 0.00000 0.00000 0.00000 1.04477 D54 1.00718 0.00000 0.00000 0.00000 0.00000 1.00718 D55 3.10242 0.00000 0.00000 0.00000 0.00000 3.10242 D56 -1.09013 0.00000 0.00000 0.00000 0.00000 -1.09013 D57 -1.13264 -0.00000 0.00000 0.00000 0.00000 -1.13264 D58 0.96261 -0.00000 0.00000 0.00000 0.00000 0.96261 D59 3.05324 -0.00000 0.00000 0.00000 0.00000 3.05324 D60 3.08599 0.00000 0.00000 0.00000 0.00000 3.08600 D61 -1.10195 0.00000 0.00000 0.00000 0.00000 -1.10194 D62 0.98869 0.00000 0.00000 0.00000 0.00000 0.98869 D63 2.36178 0.00000 0.00000 -0.00000 -0.00000 2.36178 D64 -0.80795 0.00000 0.00000 -0.00000 -0.00000 -0.80795 D65 -1.77057 0.00000 0.00000 -0.00000 -0.00000 -1.77057 D66 1.34288 0.00000 0.00000 -0.00000 -0.00000 1.34288 D67 0.30148 -0.00000 0.00000 -0.00000 -0.00000 0.30148 D68 -2.86825 -0.00000 0.00000 -0.00000 -0.00000 -2.86825 D69 -0.01286 -0.00000 0.00000 0.00000 0.00000 -0.01286 D70 -3.13910 0.00000 0.00000 0.00000 0.00000 -3.13910 D71 3.10336 0.00000 0.00000 0.00000 0.00000 3.10336 D72 -0.02288 0.00000 0.00000 0.00000 0.00000 -0.02288 D73 2.86912 0.00000 0.00000 0.00002 0.00002 2.86914 D74 -0.27392 0.00000 0.00000 0.00002 0.00002 -0.27390 D75 -0.28861 0.00000 0.00000 0.00002 0.00002 -0.28860 D76 2.85153 0.00000 0.00000 0.00002 0.00002 2.85155 D77 3.12972 -0.00000 0.00000 -0.00000 -0.00000 3.12972 D78 -0.03088 0.00000 0.00000 0.00000 0.00000 -0.03088 D79 -0.01044 -0.00000 0.00000 0.00000 0.00000 -0.01044 D80 3.11215 0.00000 0.00000 0.00000 0.00000 3.11215 D81 -3.13286 0.00000 0.00000 -0.00000 -0.00000 -3.13286 D82 0.00039 0.00000 0.00000 0.00000 0.00000 0.00039 D83 0.00732 -0.00000 0.00000 -0.00000 -0.00000 0.00732 D84 3.14057 0.00000 0.00000 -0.00000 -0.00000 3.14057 D85 0.00632 0.00000 0.00000 0.00000 0.00000 0.00632 D86 3.13841 0.00000 0.00000 0.00000 0.00000 3.13841 D87 -3.11651 -0.00000 0.00000 -0.00000 -0.00000 -3.11651 D88 0.01558 -0.00000 0.00000 -0.00000 -0.00000 0.01558 D89 3.13927 -0.00000 0.00000 0.00000 0.00000 3.13927 D90 0.00104 -0.00000 0.00000 -0.00000 -0.00000 0.00104 D91 0.00714 -0.00000 0.00000 -0.00000 -0.00000 0.00714 D92 -3.13109 -0.00000 0.00000 -0.00000 -0.00000 -3.13109 D93 3.14085 -0.00000 0.00000 -0.00000 -0.00000 3.14085 D94 0.00279 -0.00000 0.00000 -0.00000 -0.00000 0.00278 D95 -0.00411 -0.00000 0.00000 0.00000 0.00000 -0.00411 D96 3.14101 -0.00000 0.00000 -0.00000 -0.00000 3.14101 D97 -0.00013 0.00000 0.00000 0.00000 0.00000 -0.00013 D98 -3.13335 -0.00000 0.00000 0.00000 0.00000 -3.13335 D99 3.13792 0.00000 0.00000 0.00000 0.00000 3.13792 D100 0.00470 -0.00000 0.00000 0.00000 0.00000 0.00470 D101 -3.12829 -0.00000 0.00000 -0.00000 -0.00000 -3.12829 D102 0.01275 -0.00000 0.00000 0.00000 0.00000 0.01275 D103 0.00008 -0.00000 0.00000 -0.00000 -0.00000 0.00008 D104 3.14111 -0.00000 0.00000 -0.00000 -0.00000 3.14111 D105 -0.01083 0.00000 0.00000 -0.00000 -0.00000 -0.01083 D106 3.12856 0.00000 0.00000 0.00000 0.00000 3.12856 D107 -3.13886 0.00000 0.00000 -0.00000 -0.00000 -3.13886 D108 0.00054 0.00000 0.00000 0.00000 0.00000 0.00054 D109 3.14109 0.00000 0.00000 -0.00000 -0.00000 3.14109 D110 -0.00063 -0.00000 0.00000 -0.00000 -0.00000 -0.00063 D111 0.00006 -0.00000 0.00000 -0.00000 -0.00000 0.00006 D112 3.14153 -0.00000 0.00000 -0.00000 -0.00000 3.14153 D113 -3.14116 0.00000 0.00000 0.00000 0.00000 -3.14116 D114 0.00016 -0.00000 0.00000 -0.00000 -0.00000 0.00016 D115 0.00055 0.00000 0.00000 0.00000 0.00000 0.00055 D116 -3.14131 0.00000 0.00000 0.00000 0.00000 -3.14131 D117 0.00006 -0.00000 0.00000 -0.00000 -0.00000 0.00006 D118 -3.14080 -0.00000 0.00000 -0.00000 -0.00000 -3.14080 D119 -3.14126 0.00000 0.00000 0.00000 0.00000 -3.14126 D120 0.00106 0.00000 0.00000 0.00000 0.00000 0.00106 D121 3.13882 0.00000 0.00000 0.00000 0.00000 3.13882 D122 -0.00061 -0.00000 0.00000 -0.00000 -0.00000 -0.00061 D123 -0.00349 0.00000 0.00000 0.00000 0.00000 -0.00349 D124 3.14026 -0.00000 0.00000 -0.00000 -0.00000 3.14026 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000068 0.000006 NO RMS Displacement 0.000015 0.000004 NO Predicted change in Energy=-5.367675D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965005 7.977808 6.696180 2 9 0 -2.000557 10.814035 2.790446 3 9 0 2.384584 9.355869 -0.047437 4 8 0 1.084285 8.430114 4.473324 5 7 0 1.112236 11.209731 5.093615 6 7 0 2.117100 10.937282 5.953605 7 7 0 2.694617 12.634654 4.573022 8 7 0 -0.488043 7.380434 6.491700 9 7 0 3.764726 4.202467 11.976110 10 6 0 3.038854 11.816494 5.601018 11 6 0 1.474438 12.219232 4.280169 12 6 0 -0.110570 10.438706 5.111379 13 6 0 -0.054000 9.196430 4.179092 14 6 0 -1.351653 8.342120 4.377333 15 6 0 -1.365909 7.116381 3.454371 16 6 0 -1.473551 7.894175 5.808173 17 6 0 -2.183210 7.277921 8.052648 18 6 0 -0.863214 7.031638 7.771603 19 6 0 2.980870 4.684905 11.265096 20 6 0 0.124512 6.436286 8.682369 21 6 0 -0.109848 6.366548 10.063972 22 6 0 0.820455 5.791087 10.913777 23 6 0 2.016714 5.277022 10.391875 24 6 0 2.266437 5.348608 9.014412 25 6 0 1.326454 5.923454 8.173224 26 6 0 0.067771 9.647530 2.727443 27 6 0 1.184452 9.289981 1.969982 28 6 0 1.297006 9.716444 0.655295 29 6 0 0.330559 10.498854 0.042110 30 6 0 -0.788116 10.862852 0.785094 31 6 0 -0.898403 10.436319 2.098819 32 1 0 3.991808 11.872386 6.110102 33 1 0 0.826411 12.616652 3.511514 34 1 0 0.907645 7.989452 5.327674 35 1 0 -2.211413 8.975233 4.141369 36 1 0 -2.733403 7.070024 8.959113 37 1 0 -1.019847 6.780927 10.485376 38 1 0 0.631556 5.744487 11.980847 39 1 0 3.191781 4.951555 8.610889 40 1 0 1.515277 5.972388 7.106724 41 1 0 1.959303 8.679500 2.416374 42 1 0 0.452545 10.813412 -0.988221 43 1 0 -1.576574 11.472907 0.358249 44 1 0 -0.940308 11.089433 4.830611 45 1 0 -0.256504 10.114584 6.143203 46 1 0 -0.483927 6.497378 3.634079 47 1 0 -2.259254 6.513445 3.636413 48 1 0 -1.368448 7.423871 2.405822 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.922307 0.000000 3 F 8.717426 5.423033 0.000000 4 O 4.641381 4.246341 4.794276 0.000000 5 N 5.444028 3.892383 5.611247 2.848125 0.000000 6 N 5.927706 5.193829 6.211676 3.089309 1.350393 7 N 7.630553 5.341993 5.674081 4.503473 2.192111 8 N 2.556170 5.270351 7.410441 2.765481 4.379389 9 N 9.349874 12.701487 13.154012 9.019399 10.173799 10 C 7.209800 5.856612 6.195787 4.069349 2.082660 11 C 6.598139 4.033539 5.268338 3.814046 1.346097 12 C 4.088449 3.016564 5.831956 2.422651 1.445700 13 C 4.036672 2.886879 4.882178 1.403391 2.499968 14 C 2.848277 3.008264 5.879264 2.439416 3.847986 15 C 3.715978 3.810016 5.598585 2.961015 5.058047 16 C 1.737810 4.232021 7.163094 2.934549 4.264950 17 C 1.714949 6.342573 9.528587 4.981528 5.922412 18 C 2.543481 6.357044 8.779956 4.077638 5.341393 19 C 8.189727 11.584497 12.253443 7.984472 9.173458 20 C 3.983259 7.641687 9.478471 4.755268 6.053142 21 C 4.700010 8.732646 10.835073 6.077795 7.046585 22 C 6.074502 9.958746 11.631955 6.965163 7.957457 23 C 6.765347 10.226373 11.213900 6.770572 8.005415 24 C 6.297212 9.317504 9.909046 5.613790 7.145459 25 C 4.981832 7.997568 8.971085 4.475628 6.121650 26 C 5.266552 2.375434 3.626658 2.358708 3.021614 27 C 6.424698 3.624939 2.348326 2.648798 3.667116 28 C 7.594727 4.078909 1.344125 4.034507 4.686441 29 C 7.841752 3.617567 2.352329 4.948076 5.160821 30 C 6.928439 2.343892 3.609727 4.798661 4.721760 31 C 5.608105 1.354903 4.068389 3.687029 3.689124 32 H 7.994277 6.931714 6.843340 4.793951 3.124786 33 H 6.784969 3.429448 5.072153 4.303334 2.136391 34 H 4.107354 4.782618 5.739360 0.977393 3.235250 35 H 2.844260 2.291430 6.230102 3.356930 4.116601 36 H 2.449199 7.253078 10.608338 6.045402 6.846035 37 H 4.424270 8.742980 11.364885 6.579662 7.295969 38 H 6.771312 10.820897 12.680489 7.986266 8.805334 39 H 7.122523 9.757388 9.747623 5.801841 7.473988 40 H 4.925766 7.377865 7.961511 3.627804 5.625372 41 H 6.561853 4.514052 2.590116 2.249199 3.779843 42 H 8.875264 4.505112 2.596591 5.992302 6.130334 43 H 7.369724 2.555280 4.509679 5.768241 5.451849 44 H 4.154751 2.315652 6.152683 3.361341 2.072820 45 H 3.493934 3.843428 6.773110 2.724637 2.043143 46 H 4.209973 4.652463 5.472923 2.626612 5.185002 47 H 3.464768 4.390634 6.573839 3.943767 5.962004 48 H 4.611183 3.469973 4.882248 3.361992 5.264102 6 7 8 9 10 6 N 0.000000 7 N 2.262875 0.000000 8 N 4.441564 6.435641 0.000000 9 N 9.183844 11.271762 7.633104 0.000000 10 C 1.321727 1.358182 5.736806 9.957013 0.000000 11 C 2.203814 1.321808 5.670641 11.346429 2.086681 12 C 2.433194 3.602928 3.376507 10.051524 3.472307 13 C 3.300475 4.419442 2.972270 10.015779 4.295621 14 C 4.609961 5.902240 2.478147 10.052636 5.731076 15 C 5.742543 6.941944 3.172655 10.365054 6.789778 16 C 4.708973 6.432058 1.304747 8.894476 5.982416 17 C 6.024082 8.037137 2.306654 7.760794 7.340237 18 C 5.238458 7.367691 1.378609 6.862938 6.544648 19 C 8.249259 10.395399 6.487261 1.163064 9.107399 20 C 5.628102 7.868414 2.462858 5.393499 6.850895 21 C 6.538045 8.792310 3.732576 4.832375 7.715841 22 C 7.264153 9.515885 4.877802 3.510128 8.333801 23 C 7.193530 9.404964 5.090139 2.592299 8.170788 24 C 6.373705 8.543755 4.252006 3.511434 7.354008 25 C 5.539883 7.737799 2.871013 4.834140 6.654057 26 C 4.033773 4.385133 4.429253 11.351389 4.667887 27 C 4.410520 4.499251 5.185513 11.517952 4.796509 28 C 5.498644 5.081127 6.535057 12.831775 5.648399 29 C 6.191100 5.538915 7.210539 13.923303 6.322380 30 C 5.929529 5.442161 6.691982 13.795939 6.224809 31 C 4.919714 4.885095 5.366957 12.576428 5.447226 32 H 2.100819 2.150900 6.355495 9.658638 1.081856 33 H 3.232641 2.148794 6.166626 12.291525 3.146614 34 H 3.247195 5.033952 1.916718 8.167367 4.388966 35 H 5.086242 6.135701 3.322264 10.948822 6.145620 36 H 6.893196 8.925599 3.350541 7.716919 8.192969 37 H 6.903092 9.111492 4.073287 5.635857 8.104748 38 H 8.093183 10.325042 5.836142 3.492077 9.130530 39 H 6.636643 8.693765 4.891986 3.494869 7.497340 40 H 5.132451 7.224699 2.524706 5.648324 6.224308 41 H 4.199344 4.564545 4.928018 10.709432 4.598709 42 H 7.139680 6.266677 8.283674 14.924779 7.149352 43 H 6.725929 6.112041 7.453352 14.709299 6.993343 44 H 3.260676 3.958123 4.089063 10.982978 4.117751 45 H 2.519280 4.186327 2.765978 9.227471 3.748312 46 H 5.644315 6.975020 2.990953 9.638836 6.676213 47 H 6.640195 7.930150 3.470090 10.544169 7.749319 48 H 6.089324 6.953957 4.179880 11.327724 6.994907 11 12 13 14 15 11 C 0.000000 12 C 2.524565 0.000000 13 C 3.388757 1.554224 0.000000 14 C 4.798773 2.544560 1.566220 0.000000 15 C 5.898186 3.919107 2.563772 1.534438 0.000000 16 C 5.452665 2.969491 2.522875 1.504267 2.481317 17 C 7.212942 4.789307 4.818572 3.915603 4.673139 18 C 6.675766 4.387639 4.271684 3.671105 4.347227 19 C 10.383864 8.973933 8.931727 8.921170 9.263584 20 C 7.392167 5.369041 5.284862 4.934025 5.478673 21 C 8.379514 6.411758 6.530173 6.146774 6.769547 22 C 9.260319 7.492329 7.597171 7.345129 7.885387 23 C 9.265058 7.684527 7.632056 7.544232 7.934377 24 C 8.381276 6.840535 6.600794 6.599560 6.872628 25 C 7.403688 5.641581 5.345195 5.237461 5.562326 26 C 3.317125 2.518118 1.524993 2.537911 2.998429 27 C 3.741867 3.586785 2.534302 3.622928 3.665008 28 C 4.408531 4.728596 3.809564 4.770506 4.656851 29 C 4.714796 5.088782 4.354173 5.125963 5.095356 30 C 4.378866 4.399513 3.851637 4.424459 4.636262 31 C 3.683400 3.113873 2.564737 3.127735 3.616361 32 H 3.131471 4.458967 5.220929 6.634594 7.640525 33 H 1.081069 2.860236 3.594260 4.874959 5.921360 34 H 4.394265 2.661277 1.923745 2.476277 3.072550 35 H 4.912056 2.737922 2.169051 1.093480 2.154570 36 H 8.130977 5.747376 5.877874 4.951785 5.672246 37 H 8.619815 6.563991 6.821783 6.313130 7.047504 38 H 10.096198 8.353205 8.558812 8.276125 8.864127 39 H 8.632702 7.298008 6.942254 7.075431 7.214478 40 H 6.856686 5.154879 4.629050 4.613512 4.790578 41 H 4.029706 3.826518 2.725396 3.862851 3.818090 42 H 5.547660 6.136988 5.438046 6.176697 6.058996 43 H 5.024652 5.080451 4.701002 5.099554 5.348800 44 H 2.722210 1.091211 2.189402 2.814675 4.226147 45 H 3.301000 1.091335 2.177555 2.731167 4.177298 46 H 6.082124 4.225622 2.786890 2.169896 1.092406 47 H 6.849152 4.711693 3.515118 2.171809 1.093040 48 H 5.881383 4.241643 2.830941 2.174930 1.092708 16 17 18 19 20 16 C 0.000000 17 C 2.433321 0.000000 18 C 2.229695 1.371871 0.000000 19 C 7.740755 6.611451 5.699880 0.000000 20 C 3.597256 2.535839 1.469538 4.230437 0.000000 21 C 4.722833 3.029002 2.502970 3.717952 1.403073 22 C 5.979350 4.406669 3.774515 2.452440 2.424829 23 C 6.327856 5.207201 4.270654 1.429236 2.801202 24 C 5.545033 4.944350 3.764555 2.452855 2.425106 25 C 4.161398 3.763889 2.486768 3.718974 1.402459 26 C 3.865336 6.248181 5.757879 10.295888 6.765830 27 C 4.872881 7.237980 6.553767 10.527725 7.370427 28 C 6.127708 8.531068 7.906742 11.862532 8.750320 29 C 6.579259 8.992339 8.555218 12.914394 9.549922 30 C 5.874877 8.222855 7.968384 12.735884 9.099139 31 C 4.533497 6.861070 6.616159 11.495571 7.771084 32 H 6.766644 7.938100 7.054407 8.902576 7.150086 33 H 5.732910 7.627697 7.224650 11.299219 8.088716 34 H 2.431060 4.181524 3.166408 7.104314 3.778836 35 H 2.119283 4.263773 4.332875 9.803785 5.702936 36 H 3.492116 1.080562 2.215685 6.607516 2.940389 37 H 4.829223 2.742003 2.729826 4.583341 2.163138 38 H 6.866916 5.070017 4.648529 2.674750 3.408171 39 H 6.187047 5.883378 4.634019 2.675892 3.408471 40 H 3.783198 4.034599 2.687246 4.593216 2.152228 41 H 4.889328 7.133892 6.273797 9.762186 6.903707 42 H 7.643478 10.059036 9.631592 13.931791 10.620130 43 H 6.520706 8.784628 8.671307 13.631089 9.876853 44 H 3.383733 5.143341 5.012094 9.889198 6.133650 45 H 2.554146 3.924898 3.538974 8.136080 4.485801 46 H 2.767143 4.797974 4.189081 8.574515 5.085191 47 H 2.690778 4.482559 4.395140 9.433942 5.581216 48 H 3.436310 5.707169 5.403769 10.242326 6.526814 21 22 23 24 25 21 C 0.000000 22 C 1.385203 0.000000 23 C 2.411816 1.402741 0.000000 24 C 2.790074 2.427806 1.401745 0.000000 25 C 2.415414 2.790016 2.411793 1.386223 0.000000 26 C 8.038721 9.080460 9.035664 7.927221 6.716365 27 C 8.702548 9.610735 9.366151 8.144268 7.059312 28 C 10.085843 10.994179 10.725084 9.481172 8.420623 29 C 10.849315 11.857328 11.714448 10.524964 9.383022 30 C 10.333168 11.441176 11.461187 10.366236 9.135290 31 C 8.979338 10.111188 10.192694 9.150215 7.887606 32 H 7.922810 8.373469 8.107614 7.346536 6.837425 33 H 9.103575 10.068856 10.130467 9.229302 8.171932 34 H 5.108975 6.003745 5.850935 4.734175 3.541314 35 H 6.804339 8.074436 8.403728 7.546529 6.171362 36 H 2.932342 4.252798 5.275536 5.288169 4.291234 37 H 1.085076 2.133078 3.389864 3.874911 3.403885 38 H 2.147336 1.084662 2.159171 3.410175 3.874649 39 H 3.874843 3.410468 2.158384 1.084778 2.148391 40 H 3.397309 3.874183 3.395171 2.143039 1.084191 41 H 8.253296 9.046865 8.671146 7.397518 6.413861 42 H 11.926519 12.923493 12.751659 11.541531 10.421491 43 H 11.064684 12.224892 12.327788 11.278516 10.014880 44 H 7.098125 8.256977 8.570634 7.793874 6.557333 45 H 5.426021 6.527698 6.827937 6.109303 4.918567 46 H 6.442094 7.429284 7.308233 6.150785 4.920437 47 H 6.779014 7.935139 8.090050 7.124718 5.812749 48 H 7.832577 8.935467 8.935621 7.822568 6.540388 26 27 28 29 30 26 C 0.000000 27 C 1.395910 0.000000 28 C 2.410304 1.386701 0.000000 29 C 2.829280 2.430473 1.386428 0.000000 30 C 2.445868 2.787276 2.383030 1.391386 0.000000 31 C 1.396727 2.380960 2.724299 2.396730 1.385629 32 H 5.638300 5.629445 6.454840 7.218854 7.226516 33 H 3.163224 3.683918 4.097640 4.094839 3.621585 34 H 3.196218 3.611384 4.996521 5.879397 5.636228 35 H 2.765113 4.043005 5.001111 5.058357 4.105297 36 H 7.302316 8.314190 9.602142 10.032831 9.218692 37 H 8.341813 9.146924 10.517393 11.167291 10.526693 38 H 10.058682 10.634549 12.020291 12.854106 12.391852 39 H 8.150249 8.182479 9.464979 10.601090 10.584238 40 H 5.897461 6.123887 7.462341 8.473560 8.317768 41 H 2.147496 1.082750 2.148322 3.405875 3.869937 42 H 3.913246 3.406977 2.148860 1.084163 2.164793 43 H 3.413056 3.871190 3.380956 2.164689 1.084449 44 H 2.742011 3.991971 4.931931 4.989352 4.054714 45 H 3.462760 4.491336 5.717433 6.141307 5.436161 46 H 3.324126 3.653948 4.733631 5.438515 5.221744 47 H 4.007962 4.727077 5.638551 5.958996 5.404776 48 H 2.666613 3.192119 3.927453 4.234299 3.845795 31 32 33 34 35 31 C 0.000000 32 H 6.485895 0.000000 33 H 3.118420 4.162490 0.000000 34 H 4.435591 5.020103 4.971521 0.000000 35 H 2.833863 7.123858 4.783830 3.479598 0.000000 36 H 7.858931 8.741168 8.550655 5.223977 5.207010 37 H 9.149370 8.377510 9.278960 5.637167 6.817714 38 H 11.045747 9.127327 10.908447 7.027148 8.943020 39 H 9.445597 7.402154 9.505384 5.022509 8.084621 40 H 7.129631 6.475835 7.585929 2.757314 5.630153 41 H 3.369530 5.288594 4.240748 3.171406 4.523046 42 H 3.390734 8.002124 4.862002 6.933426 6.065334 43 H 2.136356 8.015626 4.126205 6.557514 4.577488 44 H 2.809092 5.155180 2.682109 3.643060 2.561368 45 H 4.107626 4.597729 3.789306 2.556661 3.021114 46 H 4.247830 7.419811 6.259195 2.651606 3.062893 47 H 4.427759 8.597276 6.840034 3.881779 2.513497 48 H 3.064317 7.889444 5.744993 3.746692 2.475770 36 37 38 39 40 36 H 0.000000 37 H 2.312861 0.000000 38 H 4.712841 2.457188 0.000000 39 H 6.302141 4.959649 4.305822 0.000000 40 H 4.763132 4.300683 4.958828 2.472909 0.000000 41 H 8.210928 8.808445 10.092391 7.334071 5.433691 42 H 11.095615 12.250400 13.925615 11.576170 9.491736 43 H 9.731315 11.175120 13.144406 11.548650 9.238894 44 H 6.034515 7.109565 9.064496 8.308924 6.115124 45 H 4.830499 5.527244 7.346052 6.681093 4.607099 46 H 5.808963 6.878072 8.454565 6.377228 4.041249 47 H 5.372684 6.965340 8.864404 7.543123 5.155859 48 H 6.703278 8.112588 9.924789 8.087701 5.702732 41 42 43 44 45 41 H 0.000000 42 H 4.291289 0.000000 43 H 4.953930 2.522943 0.000000 44 H 4.477060 5.989577 4.533642 0.000000 45 H 4.567113 7.200578 6.087144 1.772236 0.000000 46 H 3.494830 6.393026 6.056470 4.767278 4.408129 47 H 4.896582 6.872467 5.984035 4.909725 4.823195 48 H 3.556774 5.130744 4.542088 4.415796 4.737550 46 47 48 46 H 0.000000 47 H 1.775401 0.000000 48 H 1.774650 1.771091 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2295882 0.0722157 0.0655256 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2351620365 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-53453.chk" B after Tr= -0.000019 -0.000000 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= 40649283. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 2566. Iteration 1 A*A^-1 deviation from orthogonality is 1.78D-15 for 2141 328. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 2566. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 3109 757. Error on total polarization charges = 0.00935 SCF Done: E(RAPF) = -1794.20712089 A.U. after 4 cycles NFock= 4 Conv=0.27D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000094 0.000000215 0.000000070 2 9 0.000000196 0.000000829 0.000000461 3 9 -0.000000068 0.000000711 0.000000122 4 8 0.000000011 0.000000094 -0.000000244 5 7 0.000000315 0.000000072 0.000000335 6 7 0.000000531 -0.000000482 0.000000604 7 7 0.000000276 -0.000000225 0.000000615 8 7 -0.000000108 -0.000000080 -0.000000164 9 7 -0.000000459 -0.000001636 -0.000000884 10 6 0.000000447 -0.000000430 0.000000433 11 6 0.000000669 0.000000204 0.000000645 12 6 0.000000290 0.000000029 0.000000314 13 6 0.000000133 0.000000310 0.000000240 14 6 -0.000000044 0.000000297 -0.000000001 15 6 -0.000000263 0.000000613 -0.000000173 16 6 -0.000000077 0.000000228 -0.000000061 17 6 -0.000000080 -0.000000054 -0.000000269 18 6 -0.000000201 -0.000000275 -0.000000115 19 6 -0.000000384 -0.000001432 -0.000000744 20 6 -0.000000215 -0.000000525 -0.000000415 21 6 -0.000000176 -0.000000758 -0.000000422 22 6 -0.000000163 -0.000001064 -0.000000531 23 6 -0.000000387 -0.000001091 -0.000000613 24 6 -0.000000417 -0.000000894 -0.000000630 25 6 -0.000000271 -0.000000657 -0.000000446 26 6 0.000000098 0.000000523 0.000000294 27 6 0.000000172 0.000000441 0.000000022 28 6 -0.000000015 0.000000777 0.000000105 29 6 0.000000152 0.000000968 0.000000415 30 6 0.000000277 0.000000969 0.000000426 31 6 0.000000056 0.000000909 0.000000177 32 1 0.000000502 -0.000000644 0.000000509 33 1 0.000000551 0.000000257 0.000000780 34 1 -0.000000139 -0.000000111 0.000000053 35 1 0.000000018 0.000000640 0.000000147 36 1 -0.000000095 -0.000000207 -0.000000187 37 1 -0.000000121 -0.000000686 -0.000000264 38 1 -0.000000214 -0.000001199 -0.000000509 39 1 -0.000000434 -0.000000979 -0.000000700 40 1 -0.000000323 -0.000000477 -0.000000501 41 1 -0.000000055 0.000000302 0.000000021 42 1 0.000000156 0.000001120 0.000000450 43 1 0.000000299 0.000001166 0.000000598 44 1 0.000000312 0.000000301 0.000000465 45 1 0.000000224 -0.000000011 0.000000377 46 1 -0.000000312 0.000000452 -0.000000336 47 1 -0.000000334 0.000000691 -0.000000295 48 1 -0.000000234 0.000000803 -0.000000174 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001636 RMS 0.000000500 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000282 RMS 0.000000049 Search for a local minimum. Step number 72 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 72 DE= 6.91D-11 DEPred=-5.37D-12 R=-1.29D+01 Trust test=-1.29D+01 RLast= 6.20D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 ITU= 0 0 -1 -1 0 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 ITU= 0 -1 -1 0 0 0 -1 0 0 -1 0 0 0 0 0 0 0 0 0 1 ITU= 0 0 1 1 -1 1 -1 1 -1 -1 1 0 Eigenvalues --- 0.00213 0.00262 0.00301 0.00392 0.00493 Eigenvalues --- 0.00811 0.00944 0.01276 0.01442 0.01636 Eigenvalues --- 0.01795 0.01924 0.02048 0.02067 0.02078 Eigenvalues --- 0.02129 0.02142 0.02155 0.02175 0.02186 Eigenvalues --- 0.02194 0.02202 0.02213 0.02229 0.02233 Eigenvalues --- 0.02255 0.02256 0.02279 0.02301 0.02411 Eigenvalues --- 0.02464 0.02493 0.03120 0.04574 0.04688 Eigenvalues --- 0.04893 0.05097 0.05482 0.05558 0.05583 Eigenvalues --- 0.05815 0.06049 0.06124 0.06648 0.07250 Eigenvalues --- 0.07389 0.08471 0.08595 0.09866 0.12575 Eigenvalues --- 0.15094 0.15480 0.15804 0.15926 0.15946 Eigenvalues --- 0.15995 0.16001 0.16003 0.16011 0.16018 Eigenvalues --- 0.16019 0.16120 0.16161 0.16886 0.18555 Eigenvalues --- 0.19090 0.19255 0.20690 0.21965 0.22046 Eigenvalues --- 0.22215 0.22787 0.22980 0.23358 0.23733 Eigenvalues --- 0.23970 0.24540 0.24691 0.24818 0.24959 Eigenvalues --- 0.25065 0.25150 0.25822 0.26292 0.26588 Eigenvalues --- 0.27209 0.28315 0.29383 0.29693 0.30943 Eigenvalues --- 0.32137 0.33568 0.34450 0.34485 0.34527 Eigenvalues --- 0.34621 0.34685 0.34807 0.34918 0.35348 Eigenvalues --- 0.35415 0.35444 0.35463 0.35497 0.35555 Eigenvalues --- 0.35691 0.35970 0.36005 0.36411 0.36937 Eigenvalues --- 0.39454 0.40846 0.41137 0.42011 0.42320 Eigenvalues --- 0.42855 0.44078 0.45330 0.45543 0.46551 Eigenvalues --- 0.46746 0.46810 0.47085 0.47390 0.47536 Eigenvalues --- 0.47936 0.48370 0.49141 0.51282 0.51425 Eigenvalues --- 0.52395 0.53752 0.54057 0.56128 0.59191 Eigenvalues --- 0.64218 0.67592 1.26435 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 72 71 70 69 68 67 66 65 64 63 RFO step: Lambda=-2.77639578D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.12909568D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002276 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28399 0.00000 0.00000 0.00000 0.00000 3.28399 R2 3.24078 -0.00000 0.00000 0.00000 0.00000 3.24078 R3 2.56039 0.00000 0.00000 0.00000 0.00000 2.56040 R4 2.54003 -0.00000 0.00000 -0.00000 -0.00000 2.54003 R5 2.65202 -0.00000 0.00000 -0.00000 -0.00000 2.65202 R6 1.84701 0.00000 0.00000 0.00000 0.00000 1.84701 R7 2.55187 0.00000 0.00000 0.00000 0.00000 2.55187 R8 2.54375 -0.00000 0.00000 0.00000 0.00000 2.54375 R9 2.73198 0.00000 0.00000 -0.00000 -0.00000 2.73198 R10 2.49770 0.00000 0.00000 -0.00000 -0.00000 2.49770 R11 2.56659 0.00000 0.00000 0.00000 0.00000 2.56659 R12 2.49786 -0.00000 0.00000 -0.00000 -0.00000 2.49785 R13 2.46561 0.00000 0.00000 -0.00000 -0.00000 2.46561 R14 2.60519 -0.00000 0.00000 -0.00000 -0.00000 2.60519 R15 2.19787 -0.00000 0.00000 -0.00000 -0.00000 2.19787 R16 2.04441 0.00000 0.00000 0.00000 0.00000 2.04441 R17 2.04293 -0.00000 0.00000 -0.00000 -0.00000 2.04293 R18 2.93706 -0.00000 0.00000 -0.00000 -0.00000 2.93706 R19 2.06209 0.00000 0.00000 0.00000 0.00000 2.06209 R20 2.06233 0.00000 0.00000 0.00000 0.00000 2.06233 R21 2.95973 0.00000 0.00000 0.00000 0.00000 2.95973 R22 2.88182 0.00000 0.00000 0.00000 0.00000 2.88182 R23 2.89967 -0.00000 0.00000 -0.00000 -0.00000 2.89967 R24 2.84265 0.00000 0.00000 -0.00000 -0.00000 2.84265 R25 2.06638 0.00000 0.00000 0.00000 0.00000 2.06638 R26 2.06435 0.00000 0.00000 -0.00000 -0.00000 2.06435 R27 2.06555 0.00000 0.00000 0.00000 0.00000 2.06555 R28 2.06492 0.00000 0.00000 0.00000 0.00000 2.06492 R29 2.59246 -0.00000 0.00000 -0.00000 -0.00000 2.59246 R30 2.04197 -0.00000 0.00000 0.00000 0.00000 2.04197 R31 2.77702 -0.00000 0.00000 -0.00000 -0.00000 2.77702 R32 2.70086 -0.00000 0.00000 0.00000 0.00000 2.70086 R33 2.65142 -0.00000 0.00000 -0.00000 -0.00000 2.65142 R34 2.65026 -0.00000 0.00000 0.00000 0.00000 2.65026 R35 2.61765 -0.00000 0.00000 0.00000 0.00000 2.61765 R36 2.05050 0.00000 0.00000 0.00000 0.00000 2.05050 R37 2.65080 -0.00000 0.00000 -0.00000 -0.00000 2.65080 R38 2.04971 -0.00000 0.00000 0.00000 0.00000 2.04971 R39 2.64891 -0.00000 0.00000 0.00000 0.00000 2.64891 R40 2.61958 -0.00000 0.00000 -0.00000 -0.00000 2.61958 R41 2.04993 -0.00000 0.00000 -0.00000 -0.00000 2.04993 R42 2.04882 0.00000 0.00000 0.00000 0.00000 2.04882 R43 2.63789 0.00000 0.00000 0.00000 0.00000 2.63789 R44 2.63943 0.00000 0.00000 0.00000 0.00000 2.63943 R45 2.62049 0.00000 0.00000 -0.00000 -0.00000 2.62049 R46 2.04610 0.00000 0.00000 0.00000 0.00000 2.04610 R47 2.61997 -0.00000 0.00000 -0.00000 -0.00000 2.61997 R48 2.62934 -0.00000 0.00000 -0.00000 -0.00000 2.62934 R49 2.04877 -0.00000 0.00000 -0.00000 -0.00000 2.04877 R50 2.61846 -0.00000 0.00000 -0.00000 -0.00000 2.61846 R51 2.04931 -0.00000 0.00000 -0.00000 -0.00000 2.04931 A1 1.56409 -0.00000 0.00000 -0.00000 -0.00000 1.56409 A2 1.85758 -0.00000 0.00000 -0.00000 -0.00000 1.85758 A3 1.91338 0.00000 0.00000 0.00000 0.00000 1.91338 A4 2.11061 0.00000 0.00000 0.00000 0.00000 2.11061 A5 2.25878 -0.00000 0.00000 -0.00000 -0.00000 2.25878 A6 1.78734 -0.00000 0.00000 -0.00000 -0.00000 1.78733 A7 1.78476 0.00000 0.00000 -0.00000 -0.00000 1.78476 A8 1.96107 -0.00000 0.00000 -0.00000 -0.00000 1.96107 A9 2.01072 0.00000 0.00000 0.00000 0.00000 2.01072 A10 2.12132 -0.00000 0.00000 -0.00000 -0.00000 2.12132 A11 2.15113 -0.00000 0.00000 -0.00000 -0.00000 2.15113 A12 1.92858 0.00000 0.00000 0.00000 0.00000 1.92858 A13 2.14607 -0.00000 0.00000 -0.00000 -0.00000 2.14607 A14 2.20848 0.00000 0.00000 0.00000 0.00000 2.20848 A15 1.96939 0.00000 0.00000 0.00000 0.00000 1.96939 A16 1.89858 -0.00000 0.00000 -0.00000 -0.00000 1.89858 A17 1.85784 -0.00000 0.00000 0.00000 0.00000 1.85784 A18 1.92835 0.00000 0.00000 -0.00000 -0.00000 1.92835 A19 1.91199 -0.00000 0.00000 0.00000 0.00000 1.91199 A20 1.89515 -0.00000 0.00000 -0.00000 -0.00000 1.89515 A21 1.91794 0.00000 0.00000 0.00000 0.00000 1.91794 A22 1.92584 0.00000 0.00000 -0.00000 -0.00000 1.92584 A23 1.87165 -0.00000 0.00000 -0.00000 -0.00000 1.87165 A24 1.90699 -0.00000 0.00000 -0.00000 -0.00000 1.90699 A25 1.91502 0.00000 0.00000 0.00000 0.00000 1.91502 A26 1.92623 0.00000 0.00000 0.00000 0.00000 1.92623 A27 1.94689 0.00000 0.00000 -0.00000 -0.00000 1.94689 A28 1.92833 -0.00000 0.00000 -0.00000 -0.00000 1.92833 A29 1.88421 -0.00000 0.00000 0.00000 0.00000 1.88421 A30 1.91082 0.00000 0.00000 0.00000 0.00000 1.91082 A31 1.90224 0.00000 0.00000 0.00000 0.00000 1.90224 A32 1.89015 -0.00000 0.00000 0.00000 0.00000 1.89015 A33 1.92431 -0.00000 0.00000 -0.00000 -0.00000 1.92431 A34 1.92629 0.00000 0.00000 0.00000 0.00000 1.92629 A35 1.93096 -0.00000 0.00000 -0.00000 -0.00000 1.93095 A36 1.89643 0.00000 0.00000 0.00000 0.00000 1.89643 A37 1.89567 0.00000 0.00000 -0.00000 -0.00000 1.89567 A38 1.88930 0.00000 0.00000 0.00000 0.00000 1.88930 A39 1.98177 -0.00000 0.00000 0.00000 0.00000 1.98177 A40 2.14274 0.00000 0.00000 0.00000 0.00000 2.14274 A41 2.15838 0.00000 0.00000 -0.00000 -0.00000 2.15838 A42 1.92822 0.00000 0.00000 0.00000 0.00000 1.92822 A43 2.10590 -0.00000 0.00000 0.00000 0.00000 2.10590 A44 2.24879 -0.00000 0.00000 -0.00000 -0.00000 2.24879 A45 1.98955 -0.00000 0.00000 0.00000 0.00000 1.98955 A46 2.08861 -0.00000 0.00000 -0.00000 -0.00000 2.08860 A47 2.20493 0.00000 0.00000 -0.00000 -0.00000 2.20493 A48 2.11548 -0.00000 0.00000 -0.00000 -0.00000 2.11548 A49 2.09345 0.00000 0.00000 -0.00000 -0.00000 2.09345 A50 2.07426 -0.00000 0.00000 0.00000 0.00000 2.07426 A51 2.10897 -0.00000 0.00000 -0.00000 -0.00000 2.10897 A52 2.09847 0.00000 0.00000 -0.00000 -0.00000 2.09847 A53 2.07560 -0.00000 0.00000 0.00000 0.00000 2.07560 A54 2.09063 0.00000 0.00000 -0.00000 -0.00000 2.09063 A55 2.09951 0.00000 0.00000 0.00000 0.00000 2.09951 A56 2.09301 -0.00000 0.00000 0.00000 0.00000 2.09301 A57 2.09417 0.00000 0.00000 0.00000 0.00000 2.09417 A58 2.09597 -0.00000 0.00000 -0.00000 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0.00106 D121 3.13882 0.00000 0.00000 -0.00000 -0.00000 3.13882 D122 -0.00061 0.00000 0.00000 -0.00000 -0.00000 -0.00061 D123 -0.00349 0.00000 0.00000 -0.00000 -0.00000 -0.00349 D124 3.14026 0.00000 0.00000 -0.00000 -0.00000 3.14026 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000119 0.000006 NO RMS Displacement 0.000023 0.000004 NO Predicted change in Energy=-1.148195D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965004 7.977804 6.696177 2 9 0 -2.000554 10.814033 2.790447 3 9 0 2.384595 9.355880 -0.047431 4 8 0 1.084288 8.430107 4.473323 5 7 0 1.112232 11.209732 5.093614 6 7 0 2.117114 10.937276 5.953579 7 7 0 2.694588 12.634683 4.573022 8 7 0 -0.488043 7.380427 6.491698 9 7 0 3.764720 4.202463 11.976113 10 6 0 3.038853 11.816504 5.600993 11 6 0 1.474407 12.219255 4.280183 12 6 0 -0.110568 10.438698 5.111385 13 6 0 -0.053997 9.196424 4.179093 14 6 0 -1.351650 8.342114 4.377330 15 6 0 -1.365902 7.116375 3.454368 16 6 0 -1.473550 7.894169 5.808170 17 6 0 -2.183210 7.277920 8.052646 18 6 0 -0.863214 7.031635 7.771602 19 6 0 2.980865 4.684900 11.265099 20 6 0 0.124511 6.436283 8.682369 21 6 0 -0.109835 6.366579 10.063975 22 6 0 0.820466 5.791117 10.913782 23 6 0 2.016710 5.277018 10.391876 24 6 0 2.266419 5.348572 9.014409 25 6 0 1.326437 5.923418 8.173220 26 6 0 0.067775 9.647530 2.727446 27 6 0 1.184459 9.289985 1.969985 28 6 0 1.297015 9.716451 0.655300 29 6 0 0.330568 10.498862 0.042115 30 6 0 -0.788109 10.862856 0.785098 31 6 0 -0.898398 10.436319 2.098822 32 1 0 3.991816 11.872394 6.110059 33 1 0 0.826361 12.616685 3.511550 34 1 0 0.907648 7.989444 5.327672 35 1 0 -2.211410 8.975226 4.141365 36 1 0 -2.733402 7.070022 8.959112 37 1 0 -1.019821 6.780985 10.485380 38 1 0 0.631580 5.744543 11.980855 39 1 0 3.191751 4.951492 8.610885 40 1 0 1.515249 5.972328 7.106717 41 1 0 1.959310 8.679503 2.416377 42 1 0 0.452555 10.813422 -0.988215 43 1 0 -1.576567 11.472911 0.358253 44 1 0 -0.940312 11.089420 4.830622 45 1 0 -0.256494 10.114571 6.143209 46 1 0 -0.483920 6.497374 3.634078 47 1 0 -2.259247 6.513438 3.636407 48 1 0 -1.368440 7.423866 2.405819 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.922304 0.000000 3 F 8.717428 5.423033 0.000000 4 O 4.641381 4.246343 4.794275 0.000000 5 N 5.444026 3.892376 5.611240 2.848133 0.000000 6 N 5.927719 5.193822 6.211640 3.089301 1.350393 7 N 7.630550 5.341975 5.674083 4.503495 2.192111 8 N 2.556170 5.270351 7.410443 2.765482 4.379395 9 N 9.349873 12.701485 13.154013 9.019399 10.173806 10 C 7.209809 5.856598 6.195757 4.069355 2.082660 11 C 6.598129 4.033524 5.268358 3.814072 1.346097 12 C 4.088443 3.016567 5.831955 2.422651 1.445700 13 C 4.036670 2.886881 4.882178 1.403391 2.499969 14 C 2.848277 3.008265 5.879265 2.439416 3.847988 15 C 3.715981 3.810019 5.598589 2.961012 5.058048 16 C 1.737811 4.232020 7.163096 2.934549 4.264953 17 C 1.714949 6.342570 9.528588 4.981528 5.922411 18 C 2.543481 6.357042 8.779957 4.077638 5.341395 19 C 8.189726 11.584495 12.253445 7.984472 9.173464 20 C 3.983259 7.641684 9.478472 4.755268 6.053146 21 C 4.700011 8.732633 10.835065 6.077785 7.046565 22 C 6.074502 9.958735 11.631948 6.965154 7.957441 23 C 6.765347 10.226371 11.213901 6.770572 8.005421 24 C 6.297210 9.317512 9.909058 5.613800 7.145487 25 C 4.981830 7.997577 8.971097 4.475641 6.121681 26 C 5.266551 2.375434 3.626658 2.358708 3.021609 27 C 6.424698 3.624940 2.348326 2.648797 3.667111 28 C 7.594728 4.078909 1.344125 4.034506 4.686434 29 C 7.841751 3.617567 2.352329 4.948075 5.160812 30 C 6.928437 2.343892 3.609727 4.798661 4.721751 31 C 5.608104 1.354903 4.068389 3.687030 3.689116 32 H 7.994293 6.931700 6.843295 4.793951 3.124786 33 H 6.784948 3.429431 5.072207 4.303368 2.136391 34 H 4.107356 4.782620 5.739360 0.977393 3.235258 35 H 2.844260 2.291430 6.230102 3.356930 4.116600 36 H 2.449200 7.253076 10.608339 6.045402 6.846033 37 H 4.424271 8.742958 11.364869 6.579643 7.295930 38 H 6.771314 10.820880 12.680476 7.986252 8.805306 39 H 7.122521 9.757403 9.747644 5.801860 7.474033 40 H 4.925763 7.377884 7.961534 3.627832 5.625426 41 H 6.561855 4.514052 2.590116 2.249198 3.779841 42 H 8.875264 4.505112 2.596590 5.992301 6.130324 43 H 7.369722 2.555279 4.509679 5.768241 5.451838 44 H 4.154735 2.315657 6.152688 3.361341 2.072818 45 H 3.493934 3.843436 6.773107 2.724635 2.043144 46 H 4.209977 4.652466 5.472928 2.626607 5.185005 47 H 3.464773 4.390636 6.573842 3.943764 5.962005 48 H 4.611186 3.469977 4.882251 3.361988 5.264101 6 7 8 9 10 6 N 0.000000 7 N 2.262876 0.000000 8 N 4.441575 6.435656 0.000000 9 N 9.183857 11.271792 7.633103 0.000000 10 C 1.321727 1.358182 5.736822 9.957041 0.000000 11 C 2.203814 1.321808 5.670650 11.346446 2.086681 12 C 2.433195 3.602927 3.376503 10.051517 3.472307 13 C 3.300467 4.419448 2.972269 10.015776 4.295618 14 C 4.609962 5.902244 2.478146 10.052634 5.731077 15 C 5.742537 6.941951 3.172654 10.365053 6.789777 16 C 4.708982 6.432064 1.304747 8.894475 5.982426 17 C 6.024098 8.037139 2.306655 7.760792 7.340251 18 C 5.238472 7.367701 1.378609 6.862937 6.544665 19 C 8.249273 10.395427 6.487260 1.163064 9.107427 20 C 5.628117 7.868430 2.462858 5.393499 6.850916 21 C 6.538038 8.792297 3.732572 4.832375 7.715837 22 C 7.264149 9.515880 4.877800 3.510128 8.333802 23 C 7.193544 9.404989 5.090138 2.592299 8.170815 24 C 6.373742 8.543809 4.252008 3.511433 7.354061 25 C 5.539923 7.737851 2.871016 4.834140 6.654110 26 C 4.033753 4.385132 4.429253 11.351388 4.667871 27 C 4.410491 4.499255 5.185514 11.517952 4.796487 28 C 5.498612 5.081125 6.535058 12.831775 5.648371 29 C 6.191071 5.538902 7.210539 13.923303 6.322350 30 C 5.929507 5.442142 6.691983 13.795938 6.224783 31 C 4.919697 4.885081 5.366957 12.576427 5.447206 32 H 2.100819 2.150900 6.355514 9.658676 1.081856 33 H 3.232641 2.148794 6.166632 12.291539 3.146614 34 H 3.247196 5.033975 1.916719 8.167365 4.388978 35 H 5.086244 6.135697 3.322264 10.948821 6.145619 36 H 6.893213 8.925599 3.350540 7.716916 8.192984 37 H 6.903067 9.111454 4.073281 5.635858 8.104723 38 H 8.093166 10.325019 5.836139 3.492077 9.130516 39 H 6.636695 8.693845 4.891990 3.494868 7.497414 40 H 5.132512 7.224779 2.524712 5.648324 6.224385 41 H 4.199314 4.564559 4.928020 10.709433 4.598692 42 H 7.139649 6.266662 8.283675 14.924779 7.149319 43 H 6.725909 6.112017 7.453352 14.709298 6.993316 44 H 3.260680 3.958118 4.089052 10.982966 4.117751 45 H 2.519289 4.186327 2.765973 9.227457 3.748317 46 H 5.644306 6.975034 2.990952 9.638834 6.676214 47 H 6.640193 7.930156 3.470089 10.544169 7.749320 48 H 6.089313 6.953961 4.179879 11.327723 6.994900 11 12 13 14 15 11 C 0.000000 12 C 2.524565 0.000000 13 C 3.388767 1.554223 0.000000 14 C 4.798777 2.544560 1.566221 0.000000 15 C 5.898195 3.919106 2.563772 1.534438 0.000000 16 C 5.452666 2.969488 2.522874 1.504266 2.481318 17 C 7.212935 4.789298 4.818570 3.915603 4.673142 18 C 6.675768 4.387631 4.271682 3.671104 4.347228 19 C 10.383880 8.973925 8.931725 8.921169 9.263583 20 C 7.392174 5.369033 5.284859 4.934025 5.478673 21 C 8.379493 6.411732 6.530159 6.146769 6.769551 22 C 9.260304 7.492306 7.597160 7.345126 7.885390 23 C 9.265071 7.684519 7.632054 7.544231 7.934376 24 C 8.381317 6.840545 6.600802 6.599562 6.872623 25 C 7.403729 5.641593 5.345205 5.237463 5.562320 26 C 3.317134 2.518118 1.524993 2.537912 2.998431 27 C 3.741886 3.586785 2.534301 3.622929 3.665011 28 C 4.408545 4.728596 3.809564 4.770507 4.656855 29 C 4.714800 5.088783 4.354173 5.125964 5.095360 30 C 4.378860 4.399514 3.851638 4.424460 4.636265 31 C 3.683395 3.113875 2.564738 3.127736 3.616364 32 H 3.131471 4.458968 5.220924 6.634596 7.640521 33 H 1.081069 2.860234 3.594277 4.874964 5.921376 34 H 4.394287 2.661276 1.923745 2.476278 3.072547 35 H 4.912051 2.737924 2.169052 1.093480 2.154571 36 H 8.130968 5.747368 5.877872 4.951786 5.672250 37 H 8.619770 6.563949 6.821761 6.313122 7.047510 38 H 10.096168 8.353172 8.558796 8.276120 8.864132 39 H 8.632765 7.298029 6.942269 7.075436 7.214471 40 H 6.856753 5.154910 4.629073 4.613518 4.790567 41 H 4.029733 3.826516 2.725395 3.862852 3.818092 42 H 5.547662 6.136989 5.438046 6.176698 6.059000 43 H 5.024640 5.080453 4.701003 5.099555 5.348804 44 H 2.722202 1.091211 2.189401 2.814669 4.226143 45 H 3.300996 1.091336 2.177556 2.731171 4.177300 46 H 6.082140 4.225620 2.786889 2.169896 1.092406 47 H 6.849158 4.711692 3.515118 2.171809 1.093040 48 H 5.881392 4.241643 2.830941 2.174930 1.092708 16 17 18 19 20 16 C 0.000000 17 C 2.433321 0.000000 18 C 2.229695 1.371871 0.000000 19 C 7.740755 6.611449 5.699879 0.000000 20 C 3.597256 2.535838 1.469538 4.230436 0.000000 21 C 4.722830 3.029005 2.502969 3.717952 1.403073 22 C 5.979348 4.406671 3.774514 2.452440 2.424829 23 C 6.327855 5.207200 4.270653 1.429236 2.801201 24 C 5.545034 4.944347 3.764555 2.452855 2.425106 25 C 4.161400 3.763886 2.486768 3.718974 1.402459 26 C 3.865336 6.248179 5.757878 10.295887 6.765829 27 C 4.872882 7.237980 6.553767 10.527726 7.370427 28 C 6.127709 8.531068 7.906743 11.862533 8.750320 29 C 6.579260 8.992339 8.555218 12.914394 9.549921 30 C 5.874878 8.222854 7.968383 12.735883 9.099138 31 C 4.533497 6.861067 6.616158 11.495570 7.771082 32 H 6.766657 7.938122 7.054431 8.902614 7.150115 33 H 5.732907 7.627679 7.224645 11.299231 8.088717 34 H 2.431061 4.181524 3.166408 7.104313 3.778836 35 H 2.119283 4.263773 4.332874 9.803784 5.702935 36 H 3.492117 1.080562 2.215685 6.607513 2.940388 37 H 4.829217 2.742009 2.729825 4.583342 2.163138 38 H 6.866913 5.070020 4.648529 2.674750 3.408171 39 H 6.187050 5.883374 4.634019 2.675892 3.408471 40 H 3.783201 4.034594 2.687245 4.593216 2.152228 41 H 4.889329 7.133893 6.273798 9.762187 6.903708 42 H 7.643479 10.059036 9.631591 13.931792 10.620129 43 H 6.520706 8.784625 8.671306 13.631088 9.876851 44 H 3.383722 5.143322 5.012078 9.889185 6.133635 45 H 2.554146 3.924892 3.538965 8.136066 4.485789 46 H 2.767143 4.797977 4.189082 8.574513 5.085191 47 H 2.690779 4.482564 4.395142 9.433942 5.581217 48 H 3.436310 5.707172 5.403770 10.242325 6.526814 21 22 23 24 25 21 C 0.000000 22 C 1.385203 0.000000 23 C 2.411816 1.402741 0.000000 24 C 2.790074 2.427806 1.401745 0.000000 25 C 2.415414 2.790016 2.411793 1.386223 0.000000 26 C 8.038710 9.080449 9.035663 7.927230 6.716375 27 C 8.702538 9.610726 9.366151 8.144279 7.059324 28 C 10.085834 10.994171 10.725085 9.481182 8.420635 29 C 10.849304 11.857318 11.714448 10.524974 9.383033 30 C 10.333157 11.441166 11.461186 10.366245 9.135299 31 C 8.979325 10.111177 10.192693 9.150223 7.887615 32 H 7.922816 8.373479 8.107650 7.346598 6.837485 33 H 9.103548 10.068836 10.130476 9.229339 8.171969 34 H 5.108966 6.003737 5.850934 4.734183 3.541326 35 H 6.804334 8.074432 8.403727 7.546531 6.171365 36 H 2.932347 4.252801 5.275533 5.288163 4.291227 37 H 1.085076 2.133079 3.389864 3.874911 3.403885 38 H 2.147336 1.084662 2.159171 3.410175 3.874649 39 H 3.874844 3.410468 2.158383 1.084778 2.148391 40 H 3.397309 3.874184 3.395171 2.143039 1.084191 41 H 8.253287 9.046857 8.671147 7.397530 6.413873 42 H 11.926508 12.923483 12.751659 11.541541 10.421502 43 H 11.064672 12.224882 12.327786 11.278524 10.014889 44 H 7.098091 8.256947 8.570620 7.793878 6.557338 45 H 5.425990 6.527669 6.827924 6.109307 4.918575 46 H 6.442099 7.429288 7.308233 6.150779 4.920430 47 H 6.779025 7.935148 8.090050 7.124709 5.812739 48 H 7.832579 8.935469 8.935620 7.822564 6.540384 26 27 28 29 30 26 C 0.000000 27 C 1.395911 0.000000 28 C 2.410304 1.386701 0.000000 29 C 2.829280 2.430473 1.386428 0.000000 30 C 2.445868 2.787276 2.383030 1.391386 0.000000 31 C 1.396727 2.380961 2.724299 2.396730 1.385629 32 H 5.638279 5.629414 6.454800 7.218814 7.226484 33 H 3.163251 3.683964 4.097687 4.094871 3.621598 34 H 3.196218 3.611384 4.996521 5.879398 5.636228 35 H 2.765113 4.043005 5.001111 5.058357 4.105297 36 H 7.302315 8.314190 9.602143 10.032831 9.218690 37 H 8.341792 9.146906 10.517375 11.167271 10.526672 38 H 10.058666 10.634535 12.020276 12.854091 12.391836 39 H 8.150267 8.182499 9.464998 10.601108 10.584254 40 H 5.897483 6.123911 7.462363 8.473581 8.317787 41 H 2.147496 1.082750 2.148322 3.405875 3.869937 42 H 3.913246 3.406977 2.148860 1.084163 2.164793 43 H 3.413056 3.871190 3.380956 2.164689 1.084449 44 H 2.742014 3.991975 4.931936 4.989359 4.054721 45 H 3.462761 4.491334 5.717432 6.141308 5.436165 46 H 3.324129 3.653952 4.733635 5.438519 5.221748 47 H 4.007964 4.727080 5.638554 5.959000 5.404780 48 H 2.666615 3.192121 3.927456 4.234303 3.845799 31 32 33 34 35 31 C 0.000000 32 H 6.485872 0.000000 33 H 3.118428 4.162490 0.000000 34 H 4.435592 5.020113 4.971546 0.000000 35 H 2.833863 7.123859 4.783822 3.479600 0.000000 36 H 7.858929 8.741192 8.550633 5.223977 5.207011 37 H 9.149348 8.377493 9.278906 5.637150 6.817705 38 H 11.045730 9.127321 10.908410 7.027135 8.943014 39 H 9.445613 7.402238 9.505445 5.022525 8.084626 40 H 7.129651 6.475917 7.585993 2.757342 5.630159 41 H 3.369531 5.288566 4.240800 3.171406 4.523046 42 H 3.390734 8.002080 4.862033 6.933426 6.065333 43 H 2.136356 8.015594 4.126204 6.557514 4.577487 44 H 2.809098 5.155182 2.682094 3.643057 2.561363 45 H 4.107630 4.597737 3.789298 2.556656 3.021123 46 H 4.247834 7.419808 6.259219 2.651603 3.062893 47 H 4.427762 8.597276 6.840044 3.881777 2.513497 48 H 3.064320 7.889432 5.745012 3.746689 2.475770 36 37 38 39 40 36 H 0.000000 37 H 2.312877 0.000000 38 H 4.712847 2.457189 0.000000 39 H 6.302132 4.959649 4.305822 0.000000 40 H 4.763122 4.300683 4.958828 2.472910 0.000000 41 H 8.210929 8.808428 10.092378 7.334092 5.433717 42 H 11.095615 12.250380 13.925600 11.576188 9.491756 43 H 9.731314 11.175099 13.144389 11.548666 9.238912 44 H 6.034497 7.109516 9.064457 8.308940 6.115147 45 H 4.830493 5.527198 7.346015 6.681108 4.607125 46 H 5.808966 6.878079 8.454572 6.377219 4.041234 47 H 5.372690 6.965357 8.864417 7.543108 5.155838 48 H 6.703281 8.112592 9.924793 8.087695 5.702724 41 42 43 44 45 41 H 0.000000 42 H 4.291289 0.000000 43 H 4.953930 2.522943 0.000000 44 H 4.477062 5.989584 4.533649 0.000000 45 H 4.567109 7.200579 6.087149 1.772236 0.000000 46 H 3.494833 6.393031 6.056473 4.767274 4.408127 47 H 4.896584 6.872471 5.984038 4.909720 4.823198 48 H 3.556775 5.130748 4.542093 4.415795 4.737552 46 47 48 46 H 0.000000 47 H 1.775401 0.000000 48 H 1.774650 1.771091 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2295883 0.0722156 0.0655256 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2349690955 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-53453.chk" B after Tr= 0.000024 0.000003 -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= 40649283. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2043. Iteration 1 A*A^-1 deviation from orthogonality is 2.09D-15 for 1330 708. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2043. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2210 1155. Error on total polarization charges = 0.00935 SCF Done: E(RAPF) = -1794.20712089 A.U. after 4 cycles NFock= 4 Conv=0.38D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000050 0.000000240 0.000000008 2 9 0.000000309 0.000000791 0.000000488 3 9 -0.000000006 0.000000690 0.000000084 4 8 -0.000000021 0.000000024 0.000000025 5 7 0.000000305 -0.000000133 0.000000555 6 7 0.000000300 -0.000000262 0.000000352 7 7 0.000000735 -0.000000206 0.000000760 8 7 -0.000000084 -0.000000062 -0.000000199 9 7 -0.000000441 -0.000001669 -0.000000857 10 6 0.000000468 -0.000000340 0.000000457 11 6 0.000000470 0.000000005 0.000000607 12 6 0.000000269 0.000000167 0.000000336 13 6 0.000000014 0.000000269 0.000000087 14 6 -0.000000013 0.000000460 0.000000001 15 6 -0.000000275 0.000000617 -0.000000215 16 6 -0.000000199 0.000000169 -0.000000077 17 6 -0.000000131 -0.000000115 -0.000000130 18 6 -0.000000154 -0.000000251 -0.000000232 19 6 -0.000000390 -0.000001387 -0.000000758 20 6 -0.000000202 -0.000000542 -0.000000401 21 6 -0.000000192 -0.000000776 -0.000000350 22 6 -0.000000317 -0.000001020 -0.000000486 23 6 -0.000000279 -0.000001160 -0.000000628 24 6 -0.000000329 -0.000000916 -0.000000615 25 6 -0.000000332 -0.000000577 -0.000000510 26 6 0.000000075 0.000000536 0.000000143 27 6 -0.000000029 0.000000518 0.000000153 28 6 0.000000039 0.000000718 0.000000194 29 6 0.000000164 0.000000959 0.000000333 30 6 0.000000185 0.000000998 0.000000485 31 6 0.000000189 0.000000726 0.000000435 32 1 0.000000459 -0.000000637 0.000000501 33 1 0.000000501 0.000000308 0.000000681 34 1 -0.000000070 -0.000000037 -0.000000133 35 1 0.000000049 0.000000608 0.000000142 36 1 -0.000000143 -0.000000176 -0.000000187 37 1 -0.000000109 -0.000000733 -0.000000273 38 1 -0.000000231 -0.000001217 -0.000000503 39 1 -0.000000417 -0.000000965 -0.000000725 40 1 -0.000000301 -0.000000469 -0.000000477 41 1 -0.000000075 0.000000327 -0.000000019 42 1 0.000000155 0.000001148 0.000000387 43 1 0.000000275 0.000001196 0.000000564 44 1 0.000000362 0.000000307 0.000000514 45 1 0.000000254 -0.000000057 0.000000267 46 1 -0.000000333 0.000000445 -0.000000338 47 1 -0.000000325 0.000000695 -0.000000296 48 1 -0.000000235 0.000000782 -0.000000153 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001669 RMS 0.000000497 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000133 RMS 0.000000030 Search for a local minimum. Step number 73 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 73 DE= -6.55D-11 DEPred=-1.15D-11 R= 5.70D+00 Trust test= 5.70D+00 RLast= 8.74D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 -1 -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 -1 ITU= 0 0 0 -1 -1 0 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 ITU= 0 0 -1 -1 0 0 0 -1 0 0 -1 0 0 0 0 0 0 0 0 0 ITU= 1 0 0 1 1 -1 1 -1 1 -1 -1 1 0 Eigenvalues --- 0.00213 0.00253 0.00307 0.00391 0.00515 Eigenvalues --- 0.00801 0.00942 0.01269 0.01443 0.01636 Eigenvalues --- 0.01795 0.01924 0.02047 0.02067 0.02080 Eigenvalues --- 0.02129 0.02141 0.02154 0.02175 0.02185 Eigenvalues --- 0.02194 0.02202 0.02213 0.02229 0.02233 Eigenvalues --- 0.02255 0.02256 0.02279 0.02300 0.02413 Eigenvalues --- 0.02463 0.02493 0.03113 0.04576 0.04694 Eigenvalues --- 0.04892 0.05096 0.05484 0.05555 0.05582 Eigenvalues --- 0.05840 0.06032 0.06138 0.06646 0.07256 Eigenvalues --- 0.07382 0.08474 0.08603 0.09872 0.12576 Eigenvalues --- 0.15089 0.15508 0.15773 0.15926 0.15946 Eigenvalues --- 0.15995 0.16001 0.16002 0.16011 0.16018 Eigenvalues --- 0.16019 0.16121 0.16166 0.16889 0.18491 Eigenvalues --- 0.19088 0.19259 0.20693 0.21985 0.22036 Eigenvalues --- 0.22156 0.22805 0.22981 0.23361 0.23747 Eigenvalues --- 0.23976 0.24512 0.24685 0.24823 0.24963 Eigenvalues --- 0.25065 0.25152 0.25822 0.26305 0.26539 Eigenvalues --- 0.27201 0.28311 0.29383 0.29716 0.30963 Eigenvalues --- 0.32128 0.33565 0.34449 0.34485 0.34525 Eigenvalues --- 0.34610 0.34684 0.34813 0.34937 0.35348 Eigenvalues --- 0.35415 0.35443 0.35463 0.35495 0.35557 Eigenvalues --- 0.35689 0.35972 0.36018 0.36412 0.36912 Eigenvalues --- 0.39451 0.40811 0.41130 0.42015 0.42322 Eigenvalues --- 0.42882 0.43916 0.45333 0.45565 0.46561 Eigenvalues --- 0.46734 0.46812 0.46982 0.47426 0.47534 Eigenvalues --- 0.47934 0.48382 0.49192 0.51272 0.51385 Eigenvalues --- 0.52311 0.53719 0.54049 0.56151 0.59222 Eigenvalues --- 0.64332 0.67604 1.26425 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 73 72 71 70 69 68 67 66 65 64 RFO step: Lambda=-1.38647253D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.12701365D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001715 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28399 -0.00000 0.00000 -0.00000 -0.00000 3.28399 R2 3.24078 -0.00000 0.00000 -0.00000 -0.00000 3.24078 R3 2.56040 -0.00000 0.00000 -0.00000 -0.00000 2.56039 R4 2.54003 0.00000 0.00000 -0.00000 -0.00000 2.54003 R5 2.65202 0.00000 0.00000 0.00000 0.00000 2.65202 R6 1.84701 -0.00000 0.00000 -0.00000 -0.00000 1.84701 R7 2.55187 -0.00000 0.00000 -0.00000 -0.00000 2.55187 R8 2.54375 0.00000 0.00000 0.00000 0.00000 2.54375 R9 2.73198 -0.00000 0.00000 0.00000 0.00000 2.73198 R10 2.49770 0.00000 0.00000 0.00000 0.00000 2.49770 R11 2.56659 -0.00000 0.00000 -0.00000 -0.00000 2.56659 R12 2.49785 0.00000 0.00000 0.00000 0.00000 2.49786 R13 2.46561 0.00000 0.00000 0.00000 0.00000 2.46561 R14 2.60519 0.00000 0.00000 0.00000 0.00000 2.60519 R15 2.19787 0.00000 0.00000 0.00000 0.00000 2.19787 R16 2.04441 -0.00000 0.00000 -0.00000 -0.00000 2.04441 R17 2.04293 0.00000 0.00000 0.00000 0.00000 2.04293 R18 2.93706 0.00000 0.00000 0.00000 0.00000 2.93706 R19 2.06209 -0.00000 0.00000 -0.00000 -0.00000 2.06209 R20 2.06233 -0.00000 0.00000 -0.00000 -0.00000 2.06233 R21 2.95973 -0.00000 0.00000 -0.00000 -0.00000 2.95973 R22 2.88182 -0.00000 0.00000 -0.00000 -0.00000 2.88182 R23 2.89967 -0.00000 0.00000 0.00000 0.00000 2.89967 R24 2.84265 0.00000 0.00000 0.00000 0.00000 2.84265 R25 2.06638 -0.00000 0.00000 -0.00000 -0.00000 2.06638 R26 2.06435 0.00000 0.00000 0.00000 0.00000 2.06435 R27 2.06555 -0.00000 0.00000 -0.00000 -0.00000 2.06555 R28 2.06492 -0.00000 0.00000 -0.00000 -0.00000 2.06492 R29 2.59246 0.00000 0.00000 0.00000 0.00000 2.59246 R30 2.04197 0.00000 0.00000 -0.00000 -0.00000 2.04197 R31 2.77702 0.00000 0.00000 0.00000 0.00000 2.77702 R32 2.70086 0.00000 0.00000 -0.00000 -0.00000 2.70086 R33 2.65142 0.00000 0.00000 0.00000 0.00000 2.65142 R34 2.65026 -0.00000 0.00000 -0.00000 -0.00000 2.65026 R35 2.61765 -0.00000 0.00000 -0.00000 -0.00000 2.61765 R36 2.05050 -0.00000 0.00000 -0.00000 -0.00000 2.05050 R37 2.65080 0.00000 0.00000 0.00000 0.00000 2.65080 R38 2.04971 0.00000 0.00000 -0.00000 -0.00000 2.04971 R39 2.64891 0.00000 0.00000 -0.00000 -0.00000 2.64891 R40 2.61958 0.00000 0.00000 0.00000 0.00000 2.61958 R41 2.04993 0.00000 0.00000 0.00000 0.00000 2.04993 R42 2.04882 -0.00000 0.00000 -0.00000 -0.00000 2.04882 R43 2.63789 -0.00000 0.00000 -0.00000 -0.00000 2.63789 R44 2.63943 -0.00000 0.00000 -0.00000 -0.00000 2.63943 R45 2.62049 0.00000 0.00000 0.00000 0.00000 2.62049 R46 2.04610 -0.00000 0.00000 -0.00000 -0.00000 2.04610 R47 2.61997 0.00000 0.00000 0.00000 0.00000 2.61997 R48 2.62934 0.00000 0.00000 0.00000 0.00000 2.62934 R49 2.04877 0.00000 0.00000 0.00000 0.00000 2.04877 R50 2.61846 0.00000 0.00000 0.00000 0.00000 2.61846 R51 2.04931 0.00000 0.00000 0.00000 0.00000 2.04931 A1 1.56409 0.00000 0.00000 0.00000 0.00000 1.56409 A2 1.85758 0.00000 0.00000 0.00000 0.00000 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0.00106 D121 3.13882 -0.00000 0.00000 0.00000 0.00000 3.13882 D122 -0.00061 0.00000 0.00000 0.00000 0.00000 -0.00061 D123 -0.00349 -0.00000 0.00000 0.00000 0.00000 -0.00349 D124 3.14026 0.00000 0.00000 0.00000 0.00000 3.14026 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000091 0.000006 NO RMS Displacement 0.000017 0.000004 NO Predicted change in Energy=-6.533570D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965005 7.977806 6.696179 2 9 0 -2.000556 10.814035 2.790447 3 9 0 2.384586 9.355871 -0.047436 4 8 0 1.084286 8.430111 4.473324 5 7 0 1.112235 11.209731 5.093615 6 7 0 2.117104 10.937281 5.953598 7 7 0 2.694610 12.634662 4.573021 8 7 0 -0.488043 7.380432 6.491700 9 7 0 3.764725 4.202467 11.976112 10 6 0 3.038854 11.816497 5.601010 11 6 0 1.474430 12.219238 4.280172 12 6 0 -0.110569 10.438704 5.111381 13 6 0 -0.053999 9.196428 4.179092 14 6 0 -1.351652 8.342119 4.377332 15 6 0 -1.365907 7.116380 3.454370 16 6 0 -1.473551 7.894173 5.808172 17 6 0 -2.183210 7.277920 8.052647 18 6 0 -0.863214 7.031637 7.771603 19 6 0 2.980869 4.684904 11.265097 20 6 0 0.124512 6.436285 8.682369 21 6 0 -0.109845 6.366555 10.063973 22 6 0 0.820457 5.791094 10.913778 23 6 0 2.016713 5.277021 10.391876 24 6 0 2.266433 5.348600 9.014412 25 6 0 1.326450 5.923445 8.173223 26 6 0 0.067772 9.647530 2.727444 27 6 0 1.184454 9.289982 1.969982 28 6 0 1.297008 9.716445 0.655296 29 6 0 0.330561 10.498856 0.042111 30 6 0 -0.788114 10.862853 0.785096 31 6 0 -0.898401 10.436319 2.098820 32 1 0 3.991810 11.872389 6.110090 33 1 0 0.826398 12.616660 3.511523 34 1 0 0.907646 7.989449 5.327673 35 1 0 -2.211412 8.975231 4.141368 36 1 0 -2.733403 7.070023 8.959113 37 1 0 -1.019841 6.780940 10.485377 38 1 0 0.631561 5.744500 11.980849 39 1 0 3.191774 4.951540 8.610889 40 1 0 1.515270 5.972373 7.106723 41 1 0 1.959304 8.679500 2.416374 42 1 0 0.452547 10.813415 -0.988219 43 1 0 -1.576572 11.472909 0.358251 44 1 0 -0.940309 11.089430 4.830614 45 1 0 -0.256500 10.114580 6.143205 46 1 0 -0.483926 6.497377 3.634078 47 1 0 -2.259253 6.513444 3.636411 48 1 0 -1.368446 7.423870 2.405821 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.922306 0.000000 3 F 8.717426 5.423033 0.000000 4 O 4.641381 4.246342 4.794276 0.000000 5 N 5.444028 3.892381 5.611245 2.848127 0.000000 6 N 5.927710 5.193827 6.211667 3.089308 1.350393 7 N 7.630553 5.341988 5.674081 4.503479 2.192111 8 N 2.556170 5.270351 7.410442 2.765481 4.379391 9 N 9.349873 12.701486 13.154013 9.019399 10.173801 10 C 7.209803 5.856607 6.195780 4.069351 2.082660 11 C 6.598137 4.033535 5.268343 3.814053 1.346097 12 C 4.088448 3.016564 5.831956 2.422651 1.445700 13 C 4.036671 2.886879 4.882178 1.403391 2.499969 14 C 2.848277 3.008264 5.879264 2.439416 3.847987 15 C 3.715978 3.810017 5.598586 2.961014 5.058047 16 C 1.737810 4.232020 7.163095 2.934549 4.264951 17 C 1.714949 6.342572 9.528588 4.981529 5.922413 18 C 2.543481 6.357043 8.779957 4.077638 5.341394 19 C 8.189727 11.584496 12.253444 7.984472 9.173460 20 C 3.983259 7.641686 9.478471 4.755268 6.053144 21 C 4.700010 8.732642 10.835072 6.077793 7.046580 22 C 6.074502 9.958743 11.631954 6.965161 7.957454 23 C 6.765347 10.226372 11.213901 6.770572 8.005417 24 C 6.297211 9.317506 9.909050 5.613792 7.145466 25 C 4.981831 7.997570 8.971089 4.475631 6.121658 26 C 5.266552 2.375434 3.626658 2.358708 3.021612 27 C 6.424698 3.624940 2.348326 2.648798 3.667115 28 C 7.594727 4.078909 1.344125 4.034507 4.686440 29 C 7.841751 3.617567 2.352329 4.948076 5.160818 30 C 6.928438 2.343892 3.609727 4.798661 4.721757 31 C 5.608105 1.354903 4.068389 3.687029 3.689122 32 H 7.994282 6.931709 6.843329 4.793952 3.124786 33 H 6.784964 3.429443 5.072167 4.303343 2.136391 34 H 4.107355 4.782619 5.739360 0.977393 3.235252 35 H 2.844260 2.291429 6.230102 3.356930 4.116600 36 H 2.449200 7.253077 10.608338 6.045403 6.846035 37 H 4.424270 8.742974 11.364882 6.579658 7.295960 38 H 6.771313 10.820892 12.680486 7.986263 8.805327 39 H 7.122522 9.757391 9.747629 5.801845 7.473999 40 H 4.925766 7.377870 7.961517 3.627811 5.625385 41 H 6.561854 4.514052 2.590116 2.249199 3.779843 42 H 8.875264 4.505112 2.596590 5.992302 6.130331 43 H 7.369723 2.555280 4.509679 5.768241 5.451845 44 H 4.154747 2.315653 6.152684 3.361341 2.072819 45 H 3.493934 3.843430 6.773109 2.724636 2.043143 46 H 4.209974 4.652464 5.472924 2.626611 5.185003 47 H 3.464769 4.390634 6.573839 3.943766 5.962004 48 H 4.611184 3.469974 4.882249 3.361992 5.264101 6 7 8 9 10 6 N 0.000000 7 N 2.262875 0.000000 8 N 4.441567 6.435646 0.000000 9 N 9.183848 11.271770 7.633104 0.000000 10 C 1.321727 1.358182 5.736811 9.957021 0.000000 11 C 2.203814 1.321808 5.670643 11.346434 2.086681 12 C 2.433194 3.602928 3.376506 10.051522 3.472307 13 C 3.300474 4.419443 2.972270 10.015778 4.295620 14 C 4.609962 5.902241 2.478147 10.052635 5.731076 15 C 5.742542 6.941946 3.172655 10.365055 6.789778 16 C 4.708976 6.432059 1.304747 8.894476 5.982419 17 C 6.024087 8.037139 2.306654 7.760793 7.340242 18 C 5.238463 7.367694 1.378609 6.862938 6.544653 19 C 8.249263 10.395406 6.487260 1.163064 9.107407 20 C 5.628107 7.868419 2.462858 5.393499 6.850901 21 C 6.538044 8.792308 3.732575 4.832375 7.715841 22 C 7.264153 9.515885 4.877802 3.510128 8.333803 23 C 7.193534 9.404971 5.090139 2.592299 8.170796 24 C 6.373715 8.543769 4.252007 3.511434 7.354022 25 C 5.539893 7.737812 2.871014 4.834140 6.654071 26 C 4.033768 4.385133 4.429253 11.351389 4.667883 27 C 4.410513 4.499252 5.185514 11.517953 4.796503 28 C 5.498636 5.081126 6.535057 12.831775 5.648392 29 C 6.191092 5.538911 7.210539 13.923303 6.322372 30 C 5.929523 5.442155 6.691982 13.795939 6.224802 31 C 4.919710 4.885090 5.366957 12.576428 5.447220 32 H 2.100819 2.150900 6.355501 9.658648 1.081856 33 H 3.232641 2.148794 6.166628 12.291529 3.146614 34 H 3.247196 5.033958 1.916718 8.167366 4.388970 35 H 5.086243 6.135699 3.322264 10.948822 6.145619 36 H 6.893202 8.925600 3.350541 7.716918 8.192974 37 H 6.903087 9.111484 4.073286 5.635858 8.104744 38 H 8.093180 10.325038 5.836141 3.492077 9.130528 39 H 6.636656 8.693785 4.891987 3.494869 7.497359 40 H 5.132466 7.224719 2.524708 5.648324 6.224328 41 H 4.199337 4.564549 4.928019 10.709433 4.598705 42 H 7.139672 6.266672 8.283675 14.924779 7.149343 43 H 6.725923 6.112033 7.453352 14.709299 6.993335 44 H 3.260677 3.958122 4.089060 10.982975 4.117751 45 H 2.519282 4.186327 2.765976 9.227466 3.748314 46 H 5.644313 6.975024 2.990953 9.638836 6.676214 47 H 6.640195 7.930151 3.470090 10.544170 7.749320 48 H 6.089321 6.953958 4.179880 11.327725 6.994905 11 12 13 14 15 11 C 0.000000 12 C 2.524565 0.000000 13 C 3.388760 1.554224 0.000000 14 C 4.798774 2.544560 1.566220 0.000000 15 C 5.898188 3.919107 2.563772 1.534438 0.000000 16 C 5.452665 2.969491 2.522874 1.504267 2.481317 17 C 7.212941 4.789305 4.818572 3.915603 4.673140 18 C 6.675767 4.387637 4.271684 3.671105 4.347227 19 C 10.383869 8.973930 8.931726 8.921169 9.263585 20 C 7.392169 5.369039 5.284861 4.934025 5.478673 21 C 8.379509 6.411752 6.530170 6.146773 6.769548 22 C 9.260316 7.492323 7.597168 7.345128 7.885388 23 C 9.265061 7.684525 7.632056 7.544232 7.934378 24 C 8.381287 6.840537 6.600795 6.599561 6.872628 25 C 7.403698 5.641583 5.345198 5.237461 5.562325 26 C 3.317127 2.518118 1.524993 2.537911 2.998429 27 C 3.741872 3.586785 2.534302 3.622928 3.665009 28 C 4.408534 4.728596 3.809564 4.770506 4.656852 29 C 4.714797 5.088783 4.354173 5.125963 5.095357 30 C 4.378863 4.399513 3.851638 4.424459 4.636263 31 C 3.683398 3.113873 2.564737 3.127735 3.616362 32 H 3.131471 4.458967 5.220928 6.634595 7.640524 33 H 1.081069 2.860235 3.594264 4.874960 5.921364 34 H 4.394271 2.661276 1.923745 2.476277 3.072549 35 H 4.912054 2.737922 2.169051 1.093480 2.154570 36 H 8.130976 5.747375 5.877874 4.951785 5.672247 37 H 8.619805 6.563981 6.821778 6.313128 7.047506 38 H 10.096191 8.353197 8.558808 8.276124 8.864129 39 H 8.632718 7.298013 6.942257 7.075433 7.214477 40 H 6.856703 5.154886 4.629055 4.613514 4.790576 41 H 4.029714 3.826517 2.725396 3.862851 3.818090 42 H 5.547660 6.136988 5.438046 6.176697 6.058997 43 H 5.024648 5.080452 4.701002 5.099554 5.348801 44 H 2.722208 1.091211 2.189402 2.814673 4.226146 45 H 3.300999 1.091336 2.177555 2.731168 4.177298 46 H 6.082128 4.225621 2.786889 2.169896 1.092406 47 H 6.849153 4.711692 3.515118 2.171809 1.093040 48 H 5.881385 4.241643 2.830941 2.174930 1.092708 16 17 18 19 20 16 C 0.000000 17 C 2.433321 0.000000 18 C 2.229695 1.371871 0.000000 19 C 7.740755 6.611450 5.699880 0.000000 20 C 3.597256 2.535839 1.469538 4.230437 0.000000 21 C 4.722832 3.029003 2.502970 3.717952 1.403073 22 C 5.979350 4.406670 3.774515 2.452440 2.424829 23 C 6.327856 5.207201 4.270654 1.429236 2.801202 24 C 5.545033 4.944349 3.764555 2.452855 2.425106 25 C 4.161399 3.763888 2.486768 3.718974 1.402459 26 C 3.865336 6.248180 5.757879 10.295888 6.765830 27 C 4.872881 7.237980 6.553767 10.527726 7.370428 28 C 6.127708 8.531068 7.906743 11.862533 8.750320 29 C 6.579259 8.992339 8.555218 12.914395 9.549922 30 C 5.874877 8.222855 7.968384 12.735883 9.099139 31 C 4.533497 6.861069 6.616159 11.495571 7.771084 32 H 6.766648 7.938107 7.054414 8.902586 7.150094 33 H 5.732909 7.627693 7.224649 11.299222 8.088717 34 H 2.431060 4.181524 3.166408 7.104314 3.778836 35 H 2.119283 4.263773 4.332874 9.803785 5.702936 36 H 3.492116 1.080562 2.215685 6.607516 2.940389 37 H 4.829221 2.742004 2.729826 4.583341 2.163138 38 H 6.866915 5.070018 4.648529 2.674750 3.408171 39 H 6.187048 5.883377 4.634019 2.675892 3.408471 40 H 3.783199 4.034598 2.687246 4.593216 2.152228 41 H 4.889328 7.133893 6.273798 9.762187 6.903707 42 H 7.643478 10.059036 9.631592 13.931792 10.620130 43 H 6.520706 8.784627 8.671307 13.631088 9.876852 44 H 3.383730 5.143336 5.012089 9.889194 6.133646 45 H 2.554146 3.924897 3.538971 8.136075 4.485798 46 H 2.767143 4.797975 4.189081 8.574515 5.085191 47 H 2.690778 4.482560 4.395141 9.433943 5.581217 48 H 3.436310 5.707170 5.403769 10.242327 6.526814 21 22 23 24 25 21 C 0.000000 22 C 1.385203 0.000000 23 C 2.411816 1.402741 0.000000 24 C 2.790074 2.427806 1.401745 0.000000 25 C 2.415414 2.790016 2.411793 1.386223 0.000000 26 C 8.038719 9.080457 9.035664 7.927224 6.716367 27 C 8.702546 9.610733 9.366151 8.144271 7.059315 28 C 10.085842 10.994178 10.725085 9.481175 8.420626 29 C 10.849312 11.857325 11.714448 10.524966 9.383025 30 C 10.333165 11.441174 11.461187 10.366238 9.135292 31 C 8.979335 10.111185 10.192694 9.150217 7.887608 32 H 7.922814 8.373473 8.107624 7.346553 6.837441 33 H 9.103569 10.068852 10.130469 9.229312 8.171942 34 H 5.108973 6.003744 5.850935 4.734177 3.541317 35 H 6.804338 8.074435 8.403728 7.546529 6.171363 36 H 2.932344 4.252799 5.275535 5.288168 4.291232 37 H 1.085076 2.133078 3.389864 3.874911 3.403885 38 H 2.147336 1.084662 2.159171 3.410175 3.874649 39 H 3.874843 3.410468 2.158384 1.084778 2.148391 40 H 3.397309 3.874184 3.395171 2.143039 1.084191 41 H 8.253294 9.046864 8.671147 7.397522 6.413864 42 H 11.926516 12.923491 12.751660 11.541534 10.421494 43 H 11.064681 12.224890 12.327787 11.278518 10.014883 44 H 7.098116 8.256969 8.570630 7.793875 6.557334 45 H 5.426013 6.527690 6.827933 6.109303 4.918568 46 H 6.442095 7.429285 7.308234 6.150784 4.920436 47 H 6.779017 7.935142 8.090051 7.124716 5.812747 48 H 7.832578 8.935468 8.935621 7.822568 6.540388 26 27 28 29 30 26 C 0.000000 27 C 1.395910 0.000000 28 C 2.410304 1.386701 0.000000 29 C 2.829280 2.430473 1.386428 0.000000 30 C 2.445868 2.787276 2.383030 1.391386 0.000000 31 C 1.396727 2.380961 2.724299 2.396730 1.385629 32 H 5.638295 5.629438 6.454830 7.218844 7.226507 33 H 3.163231 3.683930 4.097652 4.094846 3.621587 34 H 3.196218 3.611384 4.996522 5.879398 5.636228 35 H 2.765113 4.043005 5.001111 5.058356 4.105297 36 H 7.302316 8.314190 9.602142 10.032831 9.218691 37 H 8.341808 9.146920 10.517389 11.167286 10.526688 38 H 10.058678 10.634546 12.020288 12.854103 12.391848 39 H 8.150254 8.182484 9.464984 10.601095 10.584242 40 H 5.897466 6.123893 7.462347 8.473566 8.317773 41 H 2.147496 1.082750 2.148322 3.405875 3.869937 42 H 3.913246 3.406977 2.148860 1.084163 2.164793 43 H 3.413056 3.871190 3.380956 2.164689 1.084449 44 H 2.742012 3.991973 4.931932 4.989354 4.054716 45 H 3.462761 4.491336 5.717433 6.141307 5.436162 46 H 3.324127 3.653949 4.733632 5.438516 5.221744 47 H 4.007962 4.727077 5.638551 5.958997 5.404777 48 H 2.666613 3.192119 3.927453 4.234299 3.845795 31 32 33 34 35 31 C 0.000000 32 H 6.485889 0.000000 33 H 3.118421 4.162490 0.000000 34 H 4.435591 5.020106 4.971527 0.000000 35 H 2.833862 7.123858 4.783827 3.479599 0.000000 36 H 7.858931 8.741176 8.550650 5.223977 5.207010 37 H 9.149364 8.377508 9.278948 5.637163 6.817712 38 H 11.045743 9.127327 10.908438 7.027145 8.943018 39 H 9.445601 7.402175 9.505399 5.022513 8.084623 40 H 7.129636 6.475856 7.585945 2.757321 5.630155 41 H 3.369531 5.288588 4.240762 3.171407 4.523045 42 H 3.390734 8.002112 4.862009 6.933426 6.065333 43 H 2.136356 8.015617 4.126204 6.557514 4.577487 44 H 2.809094 5.155180 2.682106 3.643059 2.561366 45 H 4.107627 4.597731 3.789304 2.556659 3.021116 46 H 4.247831 7.419811 6.259201 2.651606 3.062893 47 H 4.427759 8.597277 6.840036 3.881779 2.513497 48 H 3.064317 7.889441 5.744997 3.746691 2.475770 36 37 38 39 40 36 H 0.000000 37 H 2.312865 0.000000 38 H 4.712843 2.457189 0.000000 39 H 6.302139 4.959649 4.305822 0.000000 40 H 4.763130 4.300683 4.958828 2.472910 0.000000 41 H 8.210929 8.808442 10.092388 7.334077 5.433698 42 H 11.095615 12.250395 13.925612 11.576175 9.491741 43 H 9.731315 11.175115 13.144402 11.548654 9.238899 44 H 6.034510 7.109553 9.064485 8.308927 6.115129 45 H 4.830498 5.527233 7.346042 6.681096 4.607105 46 H 5.808964 6.878074 8.454567 6.377227 4.041246 47 H 5.372685 6.965344 8.864407 7.543120 5.155855 48 H 6.703279 8.112589 9.924791 8.087700 5.702731 41 42 43 44 45 41 H 0.000000 42 H 4.291289 0.000000 43 H 4.953930 2.522943 0.000000 44 H 4.477061 5.989579 4.533643 0.000000 45 H 4.567112 7.200578 6.087145 1.772236 0.000000 46 H 3.494830 6.393027 6.056471 4.767277 4.408128 47 H 4.896582 6.872468 5.984035 4.909723 4.823195 48 H 3.556774 5.130745 4.542089 4.415796 4.737550 46 47 48 46 H 0.000000 47 H 1.775401 0.000000 48 H 1.774650 1.771091 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2295882 0.0722157 0.0655256 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2350912295 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-53453.chk" B after Tr= -0.000018 -0.000003 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= 40649283. Iteration 1 A*A^-1 deviation from unit magnitude is 2.89D-15 for 384. Iteration 1 A*A^-1 deviation from orthogonality is 2.45D-15 for 1350 735. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 384. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 3621 3370. Error on total polarization charges = 0.00935 SCF Done: E(RAPF) = -1794.20712089 A.U. after 4 cycles NFock= 4 Conv=0.30D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000084 0.000000232 0.000000026 2 9 0.000000219 0.000000824 0.000000440 3 9 -0.000000043 0.000000705 0.000000097 4 8 -0.000000028 0.000000109 -0.000000198 5 7 0.000000382 0.000000091 0.000000356 6 7 0.000000452 -0.000000429 0.000000499 7 7 0.000000339 -0.000000149 0.000000564 8 7 -0.000000167 -0.000000059 -0.000000207 9 7 -0.000000459 -0.000001638 -0.000000883 10 6 0.000000458 -0.000000505 0.000000548 11 6 0.000000538 0.000000090 0.000000662 12 6 0.000000312 0.000000058 0.000000335 13 6 0.000000109 0.000000367 0.000000173 14 6 -0.000000064 0.000000324 0.000000020 15 6 -0.000000259 0.000000602 -0.000000182 16 6 -0.000000054 0.000000208 -0.000000068 17 6 -0.000000089 -0.000000062 -0.000000236 18 6 -0.000000150 -0.000000282 -0.000000129 19 6 -0.000000378 -0.000001434 -0.000000741 20 6 -0.000000215 -0.000000529 -0.000000395 21 6 -0.000000179 -0.000000752 -0.000000416 22 6 -0.000000177 -0.000001060 -0.000000532 23 6 -0.000000377 -0.000001096 -0.000000614 24 6 -0.000000415 -0.000000893 -0.000000634 25 6 -0.000000270 -0.000000658 -0.000000457 26 6 0.000000140 0.000000509 0.000000248 27 6 0.000000067 0.000000477 0.000000094 28 6 0.000000018 0.000000735 0.000000172 29 6 0.000000155 0.000000977 0.000000367 30 6 0.000000219 0.000000989 0.000000451 31 6 0.000000128 0.000000838 0.000000283 32 1 0.000000529 -0.000000631 0.000000517 33 1 0.000000565 0.000000261 0.000000774 34 1 -0.000000109 -0.000000108 0.000000019 35 1 0.000000030 0.000000611 0.000000156 36 1 -0.000000104 -0.000000210 -0.000000165 37 1 -0.000000124 -0.000000689 -0.000000267 38 1 -0.000000220 -0.000001201 -0.000000505 39 1 -0.000000430 -0.000000977 -0.000000706 40 1 -0.000000323 -0.000000472 -0.000000497 41 1 -0.000000061 0.000000313 0.000000002 42 1 0.000000158 0.000001129 0.000000423 43 1 0.000000287 0.000001178 0.000000584 44 1 0.000000342 0.000000282 0.000000480 45 1 0.000000229 -0.000000005 0.000000339 46 1 -0.000000328 0.000000452 -0.000000343 47 1 -0.000000333 0.000000688 -0.000000298 48 1 -0.000000235 0.000000792 -0.000000157 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001638 RMS 0.000000498 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000184 RMS 0.000000035 Search for a local minimum. Step number 74 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 74 DE= -1.32D-11 DEPred=-6.53D-12 R= 2.02D+00 Trust test= 2.02D+00 RLast= 6.59D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 0 -1 -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 ITU= -1 0 0 0 -1 -1 0 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 ITU= -1 0 0 -1 -1 0 0 0 -1 0 0 -1 0 0 0 0 0 0 0 0 ITU= 0 1 0 0 1 1 -1 1 -1 1 -1 -1 1 0 Eigenvalues --- 0.00214 0.00263 0.00300 0.00393 0.00488 Eigenvalues --- 0.00810 0.00944 0.01275 0.01442 0.01636 Eigenvalues --- 0.01795 0.01925 0.02048 0.02067 0.02079 Eigenvalues --- 0.02129 0.02142 0.02154 0.02175 0.02186 Eigenvalues --- 0.02194 0.02202 0.02213 0.02229 0.02233 Eigenvalues --- 0.02255 0.02257 0.02279 0.02301 0.02411 Eigenvalues --- 0.02464 0.02494 0.03120 0.04577 0.04689 Eigenvalues --- 0.04894 0.05097 0.05483 0.05558 0.05583 Eigenvalues --- 0.05813 0.06052 0.06126 0.06645 0.07249 Eigenvalues --- 0.07388 0.08474 0.08601 0.09873 0.12574 Eigenvalues --- 0.15090 0.15488 0.15803 0.15928 0.15946 Eigenvalues --- 0.15995 0.16001 0.16002 0.16011 0.16018 Eigenvalues --- 0.16019 0.16120 0.16164 0.16889 0.18565 Eigenvalues --- 0.19088 0.19259 0.20685 0.21959 0.22047 Eigenvalues --- 0.22240 0.22795 0.22982 0.23359 0.23734 Eigenvalues --- 0.23972 0.24537 0.24695 0.24823 0.24963 Eigenvalues --- 0.25066 0.25153 0.25820 0.26284 0.26592 Eigenvalues --- 0.27204 0.28349 0.29384 0.29691 0.30941 Eigenvalues --- 0.32126 0.33571 0.34449 0.34487 0.34528 Eigenvalues --- 0.34629 0.34683 0.34811 0.34921 0.35349 Eigenvalues --- 0.35415 0.35443 0.35464 0.35496 0.35557 Eigenvalues --- 0.35690 0.35970 0.36010 0.36417 0.36962 Eigenvalues --- 0.39458 0.40835 0.41109 0.42003 0.42323 Eigenvalues --- 0.42873 0.44069 0.45337 0.45572 0.46551 Eigenvalues --- 0.46751 0.46814 0.47102 0.47393 0.47537 Eigenvalues --- 0.47934 0.48372 0.49130 0.51283 0.51416 Eigenvalues --- 0.52424 0.53751 0.54051 0.56134 0.59211 Eigenvalues --- 0.64264 0.67613 1.26431 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 74 73 72 71 70 69 68 67 66 65 RFO step: Lambda=-1.61865277D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.13507964D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001782 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28399 0.00000 0.00000 0.00000 0.00000 3.28399 R2 3.24078 -0.00000 0.00000 0.00000 0.00000 3.24078 R3 2.56039 0.00000 0.00000 0.00000 0.00000 2.56040 R4 2.54003 -0.00000 0.00000 0.00000 0.00000 2.54003 R5 2.65202 -0.00000 0.00000 -0.00000 -0.00000 2.65202 R6 1.84701 0.00000 0.00000 0.00000 0.00000 1.84701 R7 2.55187 0.00000 0.00000 0.00000 0.00000 2.55187 R8 2.54375 -0.00000 0.00000 -0.00000 -0.00000 2.54375 R9 2.73198 -0.00000 0.00000 -0.00000 -0.00000 2.73198 R10 2.49770 -0.00000 0.00000 -0.00000 -0.00000 2.49770 R11 2.56659 0.00000 0.00000 0.00000 0.00000 2.56659 R12 2.49786 -0.00000 0.00000 -0.00000 -0.00000 2.49785 R13 2.46561 -0.00000 0.00000 -0.00000 -0.00000 2.46561 R14 2.60519 -0.00000 0.00000 -0.00000 -0.00000 2.60519 R15 2.19787 -0.00000 0.00000 -0.00000 -0.00000 2.19787 R16 2.04441 0.00000 0.00000 0.00000 0.00000 2.04441 R17 2.04293 -0.00000 0.00000 -0.00000 -0.00000 2.04293 R18 2.93706 -0.00000 0.00000 -0.00000 -0.00000 2.93706 R19 2.06209 0.00000 0.00000 0.00000 0.00000 2.06209 R20 2.06233 0.00000 0.00000 0.00000 0.00000 2.06233 R21 2.95973 0.00000 0.00000 0.00000 0.00000 2.95973 R22 2.88182 0.00000 0.00000 0.00000 0.00000 2.88182 R23 2.89967 -0.00000 0.00000 -0.00000 -0.00000 2.89967 R24 2.84265 -0.00000 0.00000 -0.00000 -0.00000 2.84265 R25 2.06638 0.00000 0.00000 -0.00000 -0.00000 2.06638 R26 2.06435 0.00000 0.00000 -0.00000 -0.00000 2.06435 R27 2.06555 0.00000 0.00000 0.00000 0.00000 2.06555 R28 2.06492 0.00000 0.00000 0.00000 0.00000 2.06492 R29 2.59246 -0.00000 0.00000 -0.00000 -0.00000 2.59246 R30 2.04197 0.00000 0.00000 0.00000 0.00000 2.04197 R31 2.77702 -0.00000 0.00000 -0.00000 -0.00000 2.77702 R32 2.70086 -0.00000 0.00000 0.00000 0.00000 2.70086 R33 2.65142 -0.00000 0.00000 -0.00000 -0.00000 2.65142 R34 2.65026 -0.00000 0.00000 0.00000 0.00000 2.65026 R35 2.61765 -0.00000 0.00000 0.00000 0.00000 2.61765 R36 2.05050 0.00000 0.00000 0.00000 0.00000 2.05050 R37 2.65080 -0.00000 0.00000 -0.00000 -0.00000 2.65080 R38 2.04971 -0.00000 0.00000 0.00000 0.00000 2.04971 R39 2.64891 -0.00000 0.00000 0.00000 0.00000 2.64891 R40 2.61958 -0.00000 0.00000 -0.00000 -0.00000 2.61958 R41 2.04993 -0.00000 0.00000 -0.00000 -0.00000 2.04993 R42 2.04882 0.00000 0.00000 0.00000 0.00000 2.04882 R43 2.63789 0.00000 0.00000 0.00000 0.00000 2.63789 R44 2.63943 0.00000 0.00000 0.00000 0.00000 2.63943 R45 2.62049 -0.00000 0.00000 -0.00000 -0.00000 2.62049 R46 2.04610 0.00000 0.00000 0.00000 0.00000 2.04610 R47 2.61997 -0.00000 0.00000 -0.00000 -0.00000 2.61997 R48 2.62934 -0.00000 0.00000 -0.00000 -0.00000 2.62934 R49 2.04877 -0.00000 0.00000 -0.00000 -0.00000 2.04877 R50 2.61846 -0.00000 0.00000 -0.00000 -0.00000 2.61846 R51 2.04931 -0.00000 0.00000 -0.00000 -0.00000 2.04931 A1 1.56409 -0.00000 0.00000 -0.00000 -0.00000 1.56409 A2 1.85758 -0.00000 0.00000 0.00000 0.00000 1.85758 A3 1.91338 0.00000 0.00000 0.00000 0.00000 1.91338 A4 2.11061 0.00000 0.00000 0.00000 0.00000 2.11061 A5 2.25878 -0.00000 0.00000 -0.00000 -0.00000 2.25878 A6 1.78734 -0.00000 0.00000 -0.00000 -0.00000 1.78733 A7 1.78476 0.00000 0.00000 0.00000 0.00000 1.78476 A8 1.96107 0.00000 0.00000 -0.00000 -0.00000 1.96107 A9 2.01072 -0.00000 0.00000 0.00000 0.00000 2.01072 A10 2.12132 0.00000 0.00000 0.00000 0.00000 2.12132 A11 2.15113 -0.00000 0.00000 -0.00000 -0.00000 2.15113 A12 1.92858 0.00000 0.00000 0.00000 0.00000 1.92858 A13 2.14607 -0.00000 0.00000 -0.00000 -0.00000 2.14607 A14 2.20848 -0.00000 0.00000 0.00000 0.00000 2.20848 A15 1.96939 0.00000 0.00000 0.00000 0.00000 1.96939 A16 1.89858 -0.00000 0.00000 -0.00000 -0.00000 1.89858 A17 1.85784 -0.00000 0.00000 0.00000 0.00000 1.85784 A18 1.92835 -0.00000 0.00000 -0.00000 -0.00000 1.92835 A19 1.91199 -0.00000 0.00000 0.00000 0.00000 1.91199 A20 1.89515 -0.00000 0.00000 -0.00000 -0.00000 1.89515 A21 1.91794 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-0.00000 0.01275 D103 0.00008 0.00000 0.00000 -0.00000 -0.00000 0.00008 D104 3.14111 0.00000 0.00000 0.00000 0.00000 3.14111 D105 -0.01083 -0.00000 0.00000 0.00000 0.00000 -0.01083 D106 3.12856 -0.00000 0.00000 0.00000 0.00000 3.12856 D107 -3.13886 -0.00000 0.00000 0.00000 0.00000 -3.13886 D108 0.00054 -0.00000 0.00000 0.00000 0.00000 0.00054 D109 3.14109 -0.00000 0.00000 0.00000 0.00000 3.14109 D110 -0.00063 -0.00000 0.00000 -0.00000 -0.00000 -0.00063 D111 0.00006 0.00000 0.00000 -0.00000 -0.00000 0.00006 D112 3.14153 0.00000 0.00000 -0.00000 -0.00000 3.14153 D113 -3.14116 -0.00000 0.00000 -0.00000 -0.00000 -3.14116 D114 0.00016 0.00000 0.00000 0.00000 0.00000 0.00016 D115 0.00055 -0.00000 0.00000 -0.00000 -0.00000 0.00055 D116 -3.14131 0.00000 0.00000 0.00000 0.00000 -3.14131 D117 0.00006 0.00000 0.00000 0.00000 0.00000 0.00006 D118 -3.14080 0.00000 0.00000 0.00000 0.00000 -3.14080 D119 -3.14126 0.00000 0.00000 -0.00000 -0.00000 -3.14126 D120 0.00106 0.00000 0.00000 -0.00000 -0.00000 0.00106 D121 3.13882 0.00000 0.00000 -0.00000 -0.00000 3.13882 D122 -0.00061 -0.00000 0.00000 -0.00000 -0.00000 -0.00061 D123 -0.00349 0.00000 0.00000 -0.00000 -0.00000 -0.00349 D124 3.14026 -0.00000 0.00000 -0.00000 -0.00000 3.14026 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000098 0.000006 NO RMS Displacement 0.000018 0.000004 NO Predicted change in Energy=-6.709719D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965003 7.977807 6.696178 2 9 0 -2.000555 10.814032 2.790446 3 9 0 2.384595 9.355880 -0.047430 4 8 0 1.084288 8.430107 4.473324 5 7 0 1.112231 11.209733 5.093614 6 7 0 2.117113 10.937277 5.953579 7 7 0 2.694587 12.634685 4.573022 8 7 0 -0.488043 7.380427 6.491698 9 7 0 3.764719 4.202459 11.976112 10 6 0 3.038851 11.816506 5.600993 11 6 0 1.474406 12.219256 4.280182 12 6 0 -0.110568 10.438698 5.111384 13 6 0 -0.053997 9.196425 4.179093 14 6 0 -1.351650 8.342114 4.377330 15 6 0 -1.365901 7.116375 3.454368 16 6 0 -1.473550 7.894169 5.808170 17 6 0 -2.183209 7.277922 8.052647 18 6 0 -0.863214 7.031636 7.771602 19 6 0 2.980864 4.684898 11.265098 20 6 0 0.124511 6.436283 8.682369 21 6 0 -0.109834 6.366580 10.063976 22 6 0 0.820467 5.791117 10.913782 23 6 0 2.016710 5.277017 10.391876 24 6 0 2.266418 5.348569 9.014409 25 6 0 1.326437 5.923417 8.173220 26 6 0 0.067776 9.647530 2.727446 27 6 0 1.184459 9.289985 1.969986 28 6 0 1.297015 9.716451 0.655300 29 6 0 0.330568 10.498861 0.042115 30 6 0 -0.788109 10.862855 0.785098 31 6 0 -0.898398 10.436318 2.098822 32 1 0 3.991814 11.872398 6.110061 33 1 0 0.826361 12.616685 3.511548 34 1 0 0.907648 7.989444 5.327673 35 1 0 -2.211410 8.975225 4.141365 36 1 0 -2.733402 7.070025 8.959113 37 1 0 -1.019819 6.780987 10.485381 38 1 0 0.631581 5.744544 11.980855 39 1 0 3.191749 4.951488 8.610884 40 1 0 1.515247 5.972325 7.106717 41 1 0 1.959310 8.679503 2.416378 42 1 0 0.452556 10.813421 -0.988215 43 1 0 -1.576568 11.472909 0.358253 44 1 0 -0.940313 11.089420 4.830622 45 1 0 -0.256495 10.114572 6.143208 46 1 0 -0.483919 6.497373 3.634078 47 1 0 -2.259246 6.513437 3.636407 48 1 0 -1.368438 7.423865 2.405819 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.922304 0.000000 3 F 8.717427 5.423033 0.000000 4 O 4.641381 4.246343 4.794275 0.000000 5 N 5.444024 3.892376 5.611240 2.848133 0.000000 6 N 5.927717 5.193822 6.211641 3.089302 1.350393 7 N 7.630548 5.341975 5.674084 4.503495 2.192111 8 N 2.556170 5.270351 7.410443 2.765482 4.379395 9 N 9.349873 12.701485 13.154013 9.019399 10.173808 10 C 7.209807 5.856598 6.195758 4.069355 2.082660 11 C 6.598127 4.033524 5.268358 3.814071 1.346097 12 C 4.088442 3.016567 5.831955 2.422651 1.445700 13 C 4.036670 2.886881 4.882178 1.403391 2.499969 14 C 2.848277 3.008265 5.879265 2.439416 3.847988 15 C 3.715982 3.810019 5.598589 2.961012 5.058048 16 C 1.737811 4.232020 7.163096 2.934549 4.264952 17 C 1.714949 6.342570 9.528588 4.981528 5.922410 18 C 2.543481 6.357042 8.779957 4.077638 5.341395 19 C 8.189726 11.584495 12.253445 7.984472 9.173466 20 C 3.983259 7.641685 9.478472 4.755268 6.053147 21 C 4.700011 8.732633 10.835065 6.077785 7.046565 22 C 6.074502 9.958735 11.631947 6.965154 7.957442 23 C 6.765346 10.226372 11.213901 6.770572 8.005422 24 C 6.297210 9.317513 9.909058 5.613801 7.145490 25 C 4.981830 7.997577 8.971098 4.475641 6.121683 26 C 5.266551 2.375434 3.626658 2.358708 3.021609 27 C 6.424698 3.624940 2.348326 2.648797 3.667111 28 C 7.594728 4.078909 1.344125 4.034506 4.686434 29 C 7.841751 3.617567 2.352329 4.948075 5.160812 30 C 6.928437 2.343892 3.609727 4.798660 4.721751 31 C 5.608103 1.354903 4.068389 3.687029 3.689116 32 H 7.994291 6.931700 6.843296 4.793952 3.124786 33 H 6.784947 3.429431 5.072206 4.303368 2.136391 34 H 4.107355 4.782620 5.739360 0.977393 3.235259 35 H 2.844260 2.291430 6.230102 3.356930 4.116600 36 H 2.449200 7.253075 10.608339 6.045402 6.846032 37 H 4.424271 8.742957 11.364868 6.579643 7.295929 38 H 6.771314 10.820880 12.680475 7.986252 8.805306 39 H 7.122521 9.757404 9.747644 5.801861 7.474036 40 H 4.925763 7.377884 7.961534 3.627834 5.625429 41 H 6.561854 4.514052 2.590116 2.249198 3.779841 42 H 8.875264 4.505112 2.596590 5.992301 6.130324 43 H 7.369721 2.555279 4.509679 5.768241 5.451839 44 H 4.154733 2.315657 6.152688 3.361341 2.072818 45 H 3.493932 3.843436 6.773107 2.724635 2.043144 46 H 4.209978 4.652466 5.472928 2.626608 5.185005 47 H 3.464775 4.390636 6.573842 3.943764 5.962005 48 H 4.611187 3.469977 4.882251 3.361988 5.264101 6 7 8 9 10 6 N 0.000000 7 N 2.262876 0.000000 8 N 4.441576 6.435656 0.000000 9 N 9.183860 11.271795 7.633103 0.000000 10 C 1.321727 1.358182 5.736823 9.957045 0.000000 11 C 2.203814 1.321808 5.670650 11.346449 2.086681 12 C 2.433195 3.602927 3.376504 10.051518 3.472307 13 C 3.300468 4.419448 2.972269 10.015777 4.295618 14 C 4.609962 5.902244 2.478146 10.052634 5.731078 15 C 5.742538 6.941951 3.172654 10.365052 6.789777 16 C 4.708982 6.432063 1.304747 8.894475 5.982426 17 C 6.024096 8.037138 2.306655 7.760792 7.340250 18 C 5.238472 7.367701 1.378609 6.862937 6.544665 19 C 8.249276 10.395429 6.487260 1.163064 9.107430 20 C 5.628118 7.868431 2.462858 5.393499 6.850917 21 C 6.538037 8.792297 3.732572 4.832375 7.715836 22 C 7.264149 9.515880 4.877800 3.510128 8.333802 23 C 7.193546 9.404991 5.090138 2.592299 8.170817 24 C 6.373745 8.543812 4.252008 3.511433 7.354065 25 C 5.539925 7.737854 2.871016 4.834140 6.654113 26 C 4.033754 4.385132 4.429253 11.351388 4.667872 27 C 4.410492 4.499255 5.185514 11.517953 4.796488 28 C 5.498613 5.081125 6.535058 12.831775 5.648372 29 C 6.191071 5.538903 7.210539 13.923303 6.322351 30 C 5.929507 5.442143 6.691983 13.795939 6.224783 31 C 4.919697 4.885081 5.366957 12.576428 5.447206 32 H 2.100819 2.150900 6.355515 9.658679 1.081856 33 H 3.232641 2.148794 6.166632 12.291541 3.146614 34 H 3.247196 5.033975 1.916719 8.167366 4.388979 35 H 5.086244 6.135697 3.322264 10.948821 6.145619 36 H 6.893211 8.925597 3.350540 7.716916 8.192982 37 H 6.903066 9.111453 4.073281 5.635858 8.104721 38 H 8.093166 10.325019 5.836139 3.492077 9.130515 39 H 6.636700 8.693849 4.891990 3.494868 7.497419 40 H 5.132516 7.224783 2.524712 5.648324 6.224389 41 H 4.199314 4.564559 4.928019 10.709433 4.598693 42 H 7.139650 6.266662 8.283675 14.924779 7.149320 43 H 6.725909 6.112017 7.453352 14.709298 6.993317 44 H 3.260680 3.958118 4.089053 10.982968 4.117751 45 H 2.519289 4.186327 2.765973 9.227459 3.748317 46 H 5.644307 6.975034 2.990951 9.638832 6.676214 47 H 6.640193 7.930156 3.470089 10.544167 7.749321 48 H 6.089313 6.953961 4.179879 11.327721 6.994901 11 12 13 14 15 11 C 0.000000 12 C 2.524565 0.000000 13 C 3.388767 1.554223 0.000000 14 C 4.798777 2.544560 1.566221 0.000000 15 C 5.898195 3.919106 2.563772 1.534438 0.000000 16 C 5.452666 2.969488 2.522874 1.504266 2.481318 17 C 7.212934 4.789298 4.818570 3.915603 4.673142 18 C 6.675768 4.387632 4.271682 3.671104 4.347228 19 C 10.383882 8.973927 8.931725 8.921168 9.263582 20 C 7.392174 5.369034 5.284860 4.934025 5.478672 21 C 8.379493 6.411732 6.530159 6.146769 6.769550 22 C 9.260305 7.492306 7.597160 7.345126 7.885390 23 C 9.265073 7.684521 7.632054 7.544231 7.934375 24 C 8.381319 6.840546 6.600802 6.599562 6.872622 25 C 7.403731 5.641595 5.345206 5.237463 5.562319 26 C 3.317134 2.518118 1.524993 2.537912 2.998431 27 C 3.741886 3.586785 2.534301 3.622929 3.665011 28 C 4.408545 4.728596 3.809564 4.770507 4.656855 29 C 4.714800 5.088783 4.354173 5.125964 5.095360 30 C 4.378860 4.399514 3.851638 4.424460 4.636265 31 C 3.683395 3.113875 2.564738 3.127736 3.616364 32 H 3.131471 4.458968 5.220925 6.634596 7.640522 33 H 1.081069 2.860234 3.594277 4.874964 5.921376 34 H 4.394287 2.661276 1.923746 2.476278 3.072547 35 H 4.912051 2.737924 2.169052 1.093480 2.154571 36 H 8.130966 5.747367 5.877872 4.951786 5.672251 37 H 8.619769 6.563949 6.821760 6.313122 7.047510 38 H 10.096168 8.353173 8.558795 8.276120 8.864132 39 H 8.632768 7.298032 6.942271 7.075436 7.214469 40 H 6.856756 5.154912 4.629074 4.613518 4.790566 41 H 4.029733 3.826516 2.725395 3.862852 3.818092 42 H 5.547663 6.136989 5.438046 6.176698 6.059000 43 H 5.024640 5.080453 4.701003 5.099554 5.348804 44 H 2.722202 1.091211 2.189401 2.814669 4.226143 45 H 3.300996 1.091336 2.177555 2.731171 4.177299 46 H 6.082140 4.225620 2.786889 2.169896 1.092406 47 H 6.849158 4.711692 3.515118 2.171809 1.093040 48 H 5.881392 4.241643 2.830941 2.174930 1.092708 16 17 18 19 20 16 C 0.000000 17 C 2.433321 0.000000 18 C 2.229695 1.371871 0.000000 19 C 7.740755 6.611449 5.699879 0.000000 20 C 3.597256 2.535838 1.469538 4.230436 0.000000 21 C 4.722830 3.029005 2.502969 3.717952 1.403073 22 C 5.979348 4.406671 3.774514 2.452439 2.424829 23 C 6.327855 5.207200 4.270653 1.429236 2.801201 24 C 5.545034 4.944347 3.764555 2.452855 2.425106 25 C 4.161400 3.763886 2.486768 3.718974 1.402459 26 C 3.865336 6.248179 5.757878 10.295888 6.765829 27 C 4.872882 7.237980 6.553767 10.527726 7.370427 28 C 6.127709 8.531068 7.906743 11.862533 8.750320 29 C 6.579260 8.992338 8.555217 12.914395 9.549921 30 C 5.874877 8.222853 7.968383 12.735883 9.099138 31 C 4.533497 6.861067 6.616158 11.495570 7.771082 32 H 6.766657 7.938121 7.054431 8.902617 7.150115 33 H 5.732907 7.627679 7.224645 11.299233 8.088718 34 H 2.431061 4.181524 3.166408 7.104314 3.778836 35 H 2.119283 4.263773 4.332874 9.803785 5.702936 36 H 3.492117 1.080562 2.215685 6.607513 2.940388 37 H 4.829217 2.742009 2.729825 4.583341 2.163138 38 H 6.866913 5.070020 4.648529 2.674750 3.408171 39 H 6.187050 5.883374 4.634019 2.675892 3.408471 40 H 3.783201 4.034593 2.687245 4.593216 2.152228 41 H 4.889329 7.133893 6.273798 9.762187 6.903707 42 H 7.643479 10.059035 9.631591 13.931792 10.620129 43 H 6.520706 8.784625 8.671306 13.631088 9.876851 44 H 3.383722 5.143321 5.012078 9.889187 6.133636 45 H 2.554146 3.924891 3.538965 8.136068 4.485790 46 H 2.767143 4.797978 4.189082 8.574512 5.085190 47 H 2.690779 4.482565 4.395142 9.433940 5.581217 48 H 3.436310 5.707172 5.403770 10.242324 6.526814 21 22 23 24 25 21 C 0.000000 22 C 1.385203 0.000000 23 C 2.411816 1.402741 0.000000 24 C 2.790074 2.427806 1.401745 0.000000 25 C 2.415414 2.790016 2.411793 1.386223 0.000000 26 C 8.038709 9.080449 9.035664 7.927231 6.716376 27 C 8.702538 9.610726 9.366151 8.144279 7.059324 28 C 10.085833 10.994171 10.725085 9.481183 8.420635 29 C 10.849304 11.857318 11.714448 10.524974 9.383033 30 C 10.333156 11.441166 11.461186 10.366245 9.135300 31 C 8.979325 10.111177 10.192693 9.150224 7.887616 32 H 7.922815 8.373479 8.107652 7.346602 6.837488 33 H 9.103548 10.068837 10.130477 9.229342 8.171971 34 H 5.108965 6.003737 5.850935 4.734184 3.541327 35 H 6.804335 8.074432 8.403727 7.546531 6.171365 36 H 2.932347 4.252801 5.275533 5.288163 4.291227 37 H 1.085076 2.133079 3.389864 3.874911 3.403885 38 H 2.147336 1.084662 2.159171 3.410175 3.874649 39 H 3.874844 3.410468 2.158383 1.084778 2.148391 40 H 3.397309 3.874184 3.395171 2.143039 1.084191 41 H 8.253286 9.046857 8.671147 7.397530 6.413874 42 H 11.926508 12.923483 12.751659 11.541542 10.421502 43 H 11.064672 12.224882 12.327787 11.278525 10.014890 44 H 7.098092 8.256948 8.570622 7.793880 6.557340 45 H 5.425990 6.527670 6.827926 6.109309 4.918577 46 H 6.442098 7.429287 7.308231 6.150777 4.920429 47 H 6.779024 7.935147 8.090049 7.124707 5.812737 48 H 7.832579 8.935469 8.935619 7.822563 6.540383 26 27 28 29 30 26 C 0.000000 27 C 1.395911 0.000000 28 C 2.410304 1.386701 0.000000 29 C 2.829280 2.430473 1.386428 0.000000 30 C 2.445868 2.787276 2.383030 1.391386 0.000000 31 C 1.396727 2.380961 2.724299 2.396730 1.385629 32 H 5.638280 5.629416 6.454801 7.218815 7.226484 33 H 3.163251 3.683964 4.097686 4.094870 3.621598 34 H 3.196218 3.611384 4.996521 5.879397 5.636228 35 H 2.765113 4.043005 5.001111 5.058357 4.105297 36 H 7.302315 8.314190 9.602142 10.032830 9.218690 37 H 8.341791 9.146905 10.517374 11.167271 10.526672 38 H 10.058666 10.634535 12.020276 12.854091 12.391836 39 H 8.150267 8.182499 9.464998 10.601109 10.584255 40 H 5.897484 6.123912 7.462364 8.473582 8.317788 41 H 2.147496 1.082750 2.148322 3.405875 3.869937 42 H 3.913246 3.406977 2.148860 1.084163 2.164793 43 H 3.413056 3.871190 3.380956 2.164689 1.084449 44 H 2.742014 3.991975 4.931936 4.989359 4.054721 45 H 3.462761 4.491334 5.717432 6.141308 5.436165 46 H 3.324129 3.653952 4.733636 5.438519 5.221748 47 H 4.007964 4.727080 5.638554 5.959000 5.404779 48 H 2.666615 3.192121 3.927456 4.234303 3.845799 31 32 33 34 35 31 C 0.000000 32 H 6.485872 0.000000 33 H 3.118428 4.162490 0.000000 34 H 4.435592 5.020113 4.971546 0.000000 35 H 2.833862 7.123859 4.783822 3.479600 0.000000 36 H 7.858929 8.741190 8.550632 5.223977 5.207011 37 H 9.149348 8.377491 9.278906 5.637149 6.817705 38 H 11.045730 9.127321 10.908410 7.027135 8.943014 39 H 9.445614 7.402243 9.505447 5.022526 8.084627 40 H 7.129652 6.475922 7.585995 2.757344 5.630159 41 H 3.369531 5.288567 4.240799 3.171406 4.523046 42 H 3.390734 8.002081 4.862033 6.933426 6.065333 43 H 2.136356 8.015595 4.126204 6.557514 4.577487 44 H 2.809098 5.155182 2.682095 3.643057 2.561363 45 H 4.107630 4.597736 3.789298 2.556657 3.021123 46 H 4.247834 7.419809 6.259219 2.651603 3.062893 47 H 4.427761 8.597277 6.840044 3.881777 2.513497 48 H 3.064320 7.889433 5.745012 3.746689 2.475770 36 37 38 39 40 36 H 0.000000 37 H 2.312877 0.000000 38 H 4.712847 2.457189 0.000000 39 H 6.302132 4.959649 4.305822 0.000000 40 H 4.763122 4.300683 4.958828 2.472910 0.000000 41 H 8.210929 8.808427 10.092377 7.334092 5.433718 42 H 11.095615 12.250380 13.925600 11.576188 9.491757 43 H 9.731313 11.175098 13.144389 11.548667 9.238913 44 H 6.034496 7.109515 9.064457 8.308942 6.115149 45 H 4.830492 5.527197 7.346015 6.681111 4.607128 46 H 5.808967 6.878079 8.454571 6.377217 4.041232 47 H 5.372691 6.965357 8.864417 7.543106 5.155837 48 H 6.703282 8.112592 9.924792 8.087693 5.702723 41 42 43 44 45 41 H 0.000000 42 H 4.291289 0.000000 43 H 4.953930 2.522943 0.000000 44 H 4.477062 5.989584 4.533649 0.000000 45 H 4.567109 7.200579 6.087149 1.772236 0.000000 46 H 3.494833 6.393031 6.056474 4.767274 4.408127 47 H 4.896584 6.872471 5.984038 4.909720 4.823198 48 H 3.556775 5.130748 4.542093 4.415796 4.737552 46 47 48 46 H 0.000000 47 H 1.775401 0.000000 48 H 1.774650 1.771091 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2295883 0.0722156 0.0655257 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2349511070 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-53453.chk" B after Tr= 0.000017 0.000003 -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= 40649283. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2594. Iteration 1 A*A^-1 deviation from orthogonality is 2.09D-15 for 1350 735. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 2406. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 2206 1115. Error on total polarization charges = 0.00935 SCF Done: E(RAPF) = -1794.20712089 A.U. after 3 cycles NFock= 3 Conv=0.77D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000025 0.000000239 0.000000006 2 9 0.000000307 0.000000793 0.000000482 3 9 -0.000000002 0.000000687 0.000000080 4 8 -0.000000035 0.000000032 0.000000026 5 7 0.000000369 -0.000000114 0.000000570 6 7 0.000000277 -0.000000238 0.000000320 7 7 0.000000714 -0.000000137 0.000000671 8 7 -0.000000107 -0.000000049 -0.000000209 9 7 -0.000000407 -0.000001686 -0.000000827 10 6 0.000000434 -0.000000439 0.000000540 11 6 0.000000438 -0.000000040 0.000000629 12 6 0.000000298 0.000000165 0.000000338 13 6 0.000000039 0.000000268 0.000000100 14 6 -0.000000027 0.000000447 0.000000007 15 6 -0.000000268 0.000000626 -0.000000215 16 6 -0.000000154 0.000000171 -0.000000054 17 6 -0.000000140 -0.000000108 -0.000000142 18 6 -0.000000150 -0.000000247 -0.000000254 19 6 -0.000000604 -0.000001261 -0.000000953 20 6 -0.000000206 -0.000000540 -0.000000412 21 6 -0.000000173 -0.000000797 -0.000000288 22 6 -0.000000151 -0.000001097 -0.000000538 23 6 -0.000000227 -0.000001189 -0.000000564 24 6 -0.000000355 -0.000000924 -0.000000450 25 6 -0.000000265 -0.000000613 -0.000000500 26 6 0.000000073 0.000000532 0.000000150 27 6 -0.000000024 0.000000513 0.000000152 28 6 0.000000041 0.000000718 0.000000195 29 6 0.000000160 0.000000966 0.000000324 30 6 0.000000173 0.000001002 0.000000497 31 6 0.000000184 0.000000736 0.000000419 32 1 0.000000480 -0.000000623 0.000000501 33 1 0.000000519 0.000000306 0.000000684 34 1 -0.000000072 -0.000000035 -0.000000136 35 1 0.000000049 0.000000609 0.000000141 36 1 -0.000000144 -0.000000183 -0.000000179 37 1 -0.000000131 -0.000000728 -0.000000279 38 1 -0.000000248 -0.000001214 -0.000000540 39 1 -0.000000446 -0.000000937 -0.000000727 40 1 -0.000000309 -0.000000453 -0.000000487 41 1 -0.000000071 0.000000325 -0.000000022 42 1 0.000000157 0.000001146 0.000000390 43 1 0.000000282 0.000001192 0.000000565 44 1 0.000000347 0.000000308 0.000000514 45 1 0.000000248 -0.000000047 0.000000263 46 1 -0.000000333 0.000000445 -0.000000338 47 1 -0.000000328 0.000000692 -0.000000296 48 1 -0.000000236 0.000000781 -0.000000154 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001686 RMS 0.000000497 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000267 RMS 0.000000040 Search for a local minimum. Step number 75 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 75 DE= 1.36D-11 DEPred=-6.71D-12 R=-2.03D+00 Trust test=-2.03D+00 RLast= 6.57D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 0 0 -1 -1 0 0 0 -1 -1 0 -1 0 -1 0 ITU= -1 -1 0 0 0 -1 -1 0 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 ITU= 0 -1 0 0 -1 -1 0 0 0 -1 0 0 -1 0 0 0 0 0 0 0 ITU= 0 0 1 0 0 1 1 -1 1 -1 1 -1 -1 1 0 Eigenvalues --- 0.00212 0.00249 0.00310 0.00389 0.00532 Eigenvalues --- 0.00798 0.00940 0.01263 0.01445 0.01636 Eigenvalues --- 0.01795 0.01924 0.02047 0.02067 0.02080 Eigenvalues --- 0.02129 0.02140 0.02154 0.02175 0.02185 Eigenvalues --- 0.02194 0.02202 0.02213 0.02229 0.02234 Eigenvalues --- 0.02255 0.02256 0.02280 0.02299 0.02413 Eigenvalues --- 0.02464 0.02493 0.03112 0.04576 0.04694 Eigenvalues --- 0.04893 0.05096 0.05485 0.05554 0.05582 Eigenvalues --- 0.05853 0.06023 0.06136 0.06644 0.07262 Eigenvalues --- 0.07382 0.08474 0.08598 0.09871 0.12583 Eigenvalues --- 0.15104 0.15510 0.15747 0.15927 0.15946 Eigenvalues --- 0.15995 0.16001 0.16002 0.16009 0.16018 Eigenvalues --- 0.16020 0.16121 0.16168 0.16897 0.18467 Eigenvalues --- 0.19081 0.19265 0.20721 0.21997 0.22023 Eigenvalues --- 0.22115 0.22796 0.22984 0.23365 0.23750 Eigenvalues --- 0.23975 0.24501 0.24689 0.24828 0.24966 Eigenvalues --- 0.25065 0.25158 0.25821 0.26288 0.26544 Eigenvalues --- 0.27204 0.28331 0.29386 0.29713 0.30967 Eigenvalues --- 0.32126 0.33558 0.34449 0.34486 0.34526 Eigenvalues --- 0.34615 0.34684 0.34815 0.34944 0.35350 Eigenvalues --- 0.35415 0.35438 0.35462 0.35495 0.35558 Eigenvalues --- 0.35689 0.35973 0.36024 0.36414 0.36919 Eigenvalues --- 0.39442 0.40778 0.41059 0.41935 0.42327 Eigenvalues --- 0.42883 0.43907 0.45334 0.45640 0.46574 Eigenvalues --- 0.46734 0.46808 0.47037 0.47389 0.47538 Eigenvalues --- 0.47926 0.48352 0.49192 0.51256 0.51362 Eigenvalues --- 0.52328 0.53718 0.54046 0.56149 0.59237 Eigenvalues --- 0.64364 0.67635 1.26384 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 75 74 73 72 71 70 69 68 67 66 RFO step: Lambda=-2.80022875D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.11622655D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002451 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28399 -0.00000 0.00000 -0.00000 -0.00000 3.28399 R2 3.24078 -0.00000 0.00000 -0.00000 -0.00000 3.24078 R3 2.56040 -0.00000 0.00000 -0.00000 -0.00000 2.56039 R4 2.54003 0.00000 0.00000 -0.00000 -0.00000 2.54003 R5 2.65202 0.00000 0.00000 -0.00000 -0.00000 2.65202 R6 1.84701 -0.00000 0.00000 -0.00000 -0.00000 1.84701 R7 2.55187 -0.00000 0.00000 -0.00000 -0.00000 2.55187 R8 2.54375 0.00000 0.00000 -0.00000 -0.00000 2.54375 R9 2.73198 -0.00000 0.00000 0.00000 0.00000 2.73198 R10 2.49770 -0.00000 0.00000 0.00000 0.00000 2.49770 R11 2.56659 -0.00000 0.00000 -0.00000 -0.00000 2.56659 R12 2.49785 0.00000 0.00000 0.00000 0.00000 2.49786 R13 2.46561 0.00000 0.00000 0.00000 0.00000 2.46561 R14 2.60519 0.00000 0.00000 0.00000 0.00000 2.60519 R15 2.19787 0.00000 0.00000 0.00000 0.00000 2.19787 R16 2.04441 -0.00000 0.00000 -0.00000 -0.00000 2.04441 R17 2.04293 0.00000 0.00000 -0.00000 -0.00000 2.04293 R18 2.93706 0.00000 0.00000 0.00000 0.00000 2.93706 R19 2.06209 0.00000 0.00000 -0.00000 -0.00000 2.06209 R20 2.06233 -0.00000 0.00000 -0.00000 -0.00000 2.06233 R21 2.95973 -0.00000 0.00000 -0.00000 -0.00000 2.95973 R22 2.88182 -0.00000 0.00000 -0.00000 -0.00000 2.88182 R23 2.89967 -0.00000 0.00000 0.00000 0.00000 2.89967 R24 2.84265 0.00000 0.00000 0.00000 0.00000 2.84265 R25 2.06638 -0.00000 0.00000 -0.00000 -0.00000 2.06638 R26 2.06435 0.00000 0.00000 0.00000 0.00000 2.06435 R27 2.06555 -0.00000 0.00000 -0.00000 -0.00000 2.06555 R28 2.06492 -0.00000 0.00000 -0.00000 -0.00000 2.06492 R29 2.59246 0.00000 0.00000 0.00000 0.00000 2.59246 R30 2.04197 0.00000 0.00000 -0.00000 -0.00000 2.04197 R31 2.77702 0.00000 0.00000 0.00000 0.00000 2.77702 R32 2.70086 -0.00000 0.00000 -0.00000 -0.00000 2.70086 R33 2.65142 0.00000 0.00000 0.00000 0.00000 2.65142 R34 2.65026 0.00000 0.00000 -0.00000 -0.00000 2.65026 R35 2.61765 -0.00000 0.00000 -0.00000 -0.00000 2.61765 R36 2.05050 0.00000 0.00000 -0.00000 -0.00000 2.05050 R37 2.65080 -0.00000 0.00000 0.00000 0.00000 2.65080 R38 2.04971 -0.00000 0.00000 -0.00000 -0.00000 2.04971 R39 2.64891 -0.00000 0.00000 -0.00000 -0.00000 2.64891 R40 2.61958 0.00000 0.00000 0.00000 0.00000 2.61958 R41 2.04993 -0.00000 0.00000 -0.00000 -0.00000 2.04993 R42 2.04882 0.00000 0.00000 -0.00000 -0.00000 2.04882 R43 2.63789 -0.00000 0.00000 -0.00000 -0.00000 2.63789 R44 2.63943 -0.00000 0.00000 -0.00000 -0.00000 2.63943 R45 2.62049 0.00000 0.00000 0.00000 0.00000 2.62049 R46 2.04610 -0.00000 0.00000 0.00000 0.00000 2.04610 R47 2.61997 0.00000 0.00000 0.00000 0.00000 2.61997 R48 2.62934 0.00000 0.00000 0.00000 0.00000 2.62934 R49 2.04877 0.00000 0.00000 0.00000 0.00000 2.04877 R50 2.61846 -0.00000 0.00000 0.00000 0.00000 2.61846 R51 2.04931 0.00000 0.00000 -0.00000 -0.00000 2.04931 A1 1.56409 0.00000 0.00000 0.00000 0.00000 1.56409 A2 1.85758 -0.00000 0.00000 -0.00000 -0.00000 1.85758 A3 1.91338 -0.00000 0.00000 0.00000 0.00000 1.91338 A4 2.11061 -0.00000 0.00000 -0.00000 -0.00000 2.11061 A5 2.25878 0.00000 0.00000 0.00000 0.00000 2.25878 A6 1.78733 0.00000 0.00000 0.00000 0.00000 1.78734 A7 1.78476 -0.00000 0.00000 0.00000 0.00000 1.78476 A8 1.96107 0.00000 0.00000 0.00000 0.00000 1.96107 A9 2.01072 0.00000 0.00000 -0.00000 -0.00000 2.01072 A10 2.12132 0.00000 0.00000 -0.00000 -0.00000 2.12132 A11 2.15113 -0.00000 0.00000 0.00000 0.00000 2.15113 A12 1.92858 0.00000 0.00000 -0.00000 -0.00000 1.92858 A13 2.14607 0.00000 0.00000 0.00000 0.00000 2.14607 A14 2.20848 -0.00000 0.00000 0.00000 0.00000 2.20848 A15 1.96939 -0.00000 0.00000 -0.00000 -0.00000 1.96939 A16 1.89858 0.00000 0.00000 0.00000 0.00000 1.89858 A17 1.85784 -0.00000 0.00000 -0.00000 -0.00000 1.85784 A18 1.92835 -0.00000 0.00000 0.00000 0.00000 1.92835 A19 1.91199 0.00000 0.00000 -0.00000 -0.00000 1.91199 A20 1.89515 -0.00000 0.00000 0.00000 0.00000 1.89515 A21 1.91794 -0.00000 0.00000 -0.00000 -0.00000 1.91794 A22 1.92584 -0.00000 0.00000 0.00000 0.00000 1.92584 A23 1.87165 0.00000 0.00000 0.00000 0.00000 1.87165 A24 1.90699 0.00000 0.00000 0.00000 0.00000 1.90700 A25 1.91502 -0.00000 0.00000 -0.00000 -0.00000 1.91502 A26 1.92623 -0.00000 0.00000 -0.00000 -0.00000 1.92623 A27 1.94689 -0.00000 0.00000 0.00000 0.00000 1.94689 A28 1.92833 0.00000 0.00000 0.00000 0.00000 1.92833 A29 1.88421 0.00000 0.00000 -0.00000 -0.00000 1.88421 A30 1.91082 -0.00000 0.00000 -0.00000 -0.00000 1.91082 A31 1.90224 0.00000 0.00000 -0.00000 -0.00000 1.90224 A32 1.89015 0.00000 0.00000 -0.00000 -0.00000 1.89015 A33 1.92431 -0.00000 0.00000 -0.00000 -0.00000 1.92431 A34 1.92629 0.00000 0.00000 -0.00000 -0.00000 1.92629 A35 1.93095 0.00000 0.00000 0.00000 0.00000 1.93096 A36 1.89643 -0.00000 0.00000 -0.00000 -0.00000 1.89643 A37 1.89567 -0.00000 0.00000 0.00000 0.00000 1.89567 A38 1.88930 -0.00000 0.00000 -0.00000 -0.00000 1.88930 A39 1.98177 -0.00000 0.00000 -0.00000 -0.00000 1.98177 A40 2.14274 0.00000 0.00000 -0.00000 -0.00000 2.14274 A41 2.15838 -0.00000 0.00000 0.00000 0.00000 2.15838 A42 1.92822 -0.00000 0.00000 0.00000 0.00000 1.92822 A43 2.10590 -0.00000 0.00000 -0.00000 -0.00000 2.10590 A44 2.24879 0.00000 0.00000 0.00000 0.00000 2.24880 A45 1.98955 -0.00000 0.00000 -0.00000 -0.00000 1.98955 A46 2.08860 -0.00000 0.00000 0.00000 0.00000 2.08861 A47 2.20493 0.00000 0.00000 0.00000 0.00000 2.20493 A48 2.11548 0.00000 0.00000 0.00000 0.00000 2.11548 A49 2.09345 0.00000 0.00000 0.00000 0.00000 2.09345 A50 2.07426 -0.00000 0.00000 -0.00000 -0.00000 2.07426 A51 2.10897 -0.00000 0.00000 0.00000 0.00000 2.10897 A52 2.09847 0.00000 0.00000 0.00000 0.00000 2.09847 A53 2.07560 0.00000 0.00000 -0.00000 -0.00000 2.07560 A54 2.09063 0.00000 0.00000 0.00000 0.00000 2.09063 A55 2.09951 -0.00000 0.00000 -0.00000 -0.00000 2.09951 A56 2.09301 0.00000 0.00000 0.00000 0.00000 2.09301 A57 2.09417 -0.00000 0.00000 -0.00000 -0.00000 2.09417 A58 2.09597 -0.00000 0.00000 0.00000 0.00000 2.09597 A59 2.09304 0.00000 0.00000 -0.00000 -0.00000 2.09304 A60 2.09057 0.00000 0.00000 0.00000 0.00000 2.09057 A61 2.09303 0.00000 0.00000 0.00000 0.00000 2.09303 A62 2.09958 -0.00000 0.00000 -0.00000 -0.00000 2.09958 A63 2.10886 -0.00000 0.00000 0.00000 0.00000 2.10886 A64 2.08274 0.00000 0.00000 0.00000 0.00000 2.08274 A65 2.09156 0.00000 0.00000 -0.00000 -0.00000 2.09156 A66 2.09976 0.00000 0.00000 0.00000 0.00000 2.09976 A67 2.14152 -0.00000 0.00000 -0.00000 -0.00000 2.14152 A68 2.04182 0.00000 0.00000 0.00000 0.00000 2.04182 A69 2.09510 0.00000 0.00000 0.00000 0.00000 2.09510 A70 2.08655 -0.00000 0.00000 0.00000 0.00000 2.08655 A71 2.10154 0.00000 0.00000 -0.00000 -0.00000 2.10154 A72 2.07013 0.00000 0.00000 -0.00000 -0.00000 2.07013 A73 2.07623 0.00000 0.00000 0.00000 0.00000 2.07623 A74 2.13682 -0.00000 0.00000 -0.00000 -0.00000 2.13682 A75 2.06226 -0.00000 0.00000 0.00000 0.00000 2.06226 A76 2.10090 0.00000 0.00000 0.00000 0.00000 2.10090 A77 2.12003 0.00000 0.00000 -0.00000 -0.00000 2.12003 A78 2.08259 -0.00000 0.00000 -0.00000 -0.00000 2.08259 A79 2.11945 -0.00000 0.00000 -0.00000 -0.00000 2.11945 A80 2.08114 0.00000 0.00000 0.00000 0.00000 2.08114 A81 2.08334 -0.00000 0.00000 -0.00000 -0.00000 2.08334 A82 2.05206 0.00000 0.00000 0.00000 0.00000 2.05206 A83 2.14778 0.00000 0.00000 -0.00000 -0.00000 2.14778 A84 3.14103 -0.00000 0.00000 -0.00000 -0.00000 3.14103 A85 3.14245 0.00000 0.00000 0.00000 0.00000 3.14245 D1 0.00082 -0.00000 0.00000 -0.00000 -0.00000 0.00082 D2 3.11686 -0.00000 0.00000 -0.00000 -0.00000 3.11686 D3 0.00676 0.00000 0.00000 0.00000 0.00000 0.00676 D4 -3.11186 0.00000 0.00000 -0.00000 -0.00000 -3.11186 D5 1.27052 0.00000 0.00000 0.00000 0.00000 1.27053 D6 -0.83348 -0.00000 0.00000 0.00000 0.00000 -0.83348 D7 -2.93207 0.00000 0.00000 0.00000 0.00000 -2.93206 D8 0.00187 -0.00000 0.00000 0.00000 0.00000 0.00187 D9 3.11518 -0.00000 0.00000 -0.00000 -0.00000 3.11518 D10 -0.00285 0.00000 0.00000 -0.00000 -0.00000 -0.00285 D11 -3.13384 -0.00000 0.00000 -0.00000 -0.00000 -3.13384 D12 -3.11304 0.00000 0.00000 0.00000 0.00000 -3.11304 D13 0.03915 0.00000 0.00000 0.00000 0.00000 0.03915 D14 -1.56341 -0.00000 0.00000 -0.00002 -0.00002 -1.56343 D15 2.57341 -0.00000 0.00000 -0.00002 -0.00002 2.57339 D16 0.53432 -0.00000 0.00000 -0.00002 -0.00002 0.53429 D17 1.54370 -0.00000 0.00000 -0.00002 -0.00002 1.54368 D18 -0.60266 -0.00000 0.00000 -0.00003 -0.00003 -0.60269 D19 -2.64175 -0.00000 0.00000 -0.00003 -0.00003 -2.64178 D20 -0.00034 -0.00000 0.00000 -0.00000 -0.00000 -0.00034 D21 3.13368 -0.00000 0.00000 -0.00000 -0.00000 3.13367 D22 -0.00129 0.00000 0.00000 0.00000 0.00000 -0.00129 D23 -3.13516 0.00000 0.00000 -0.00000 -0.00000 -3.13516 D24 0.00243 -0.00000 0.00000 0.00000 0.00000 0.00243 D25 3.13295 0.00000 0.00000 0.00000 0.00000 3.13295 D26 -0.00822 0.00000 0.00000 0.00000 0.00000 -0.00822 D27 -3.12400 0.00000 0.00000 0.00000 0.00000 -3.12400 D28 0.01375 -0.00000 0.00000 -0.00000 -0.00000 0.01375 D29 3.14111 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0.00000 0.00000 0.01275 D103 0.00008 -0.00000 0.00000 0.00000 0.00000 0.00008 D104 3.14111 0.00000 0.00000 0.00000 0.00000 3.14111 D105 -0.01083 0.00000 0.00000 -0.00000 -0.00000 -0.01083 D106 3.12856 0.00000 0.00000 -0.00000 -0.00000 3.12856 D107 -3.13886 0.00000 0.00000 -0.00000 -0.00000 -3.13886 D108 0.00054 -0.00000 0.00000 -0.00000 -0.00000 0.00054 D109 3.14109 0.00000 0.00000 0.00000 0.00000 3.14109 D110 -0.00063 0.00000 0.00000 0.00000 0.00000 -0.00063 D111 0.00006 -0.00000 0.00000 0.00000 0.00000 0.00006 D112 3.14153 -0.00000 0.00000 -0.00000 -0.00000 3.14153 D113 -3.14116 -0.00000 0.00000 0.00000 0.00000 -3.14116 D114 0.00016 -0.00000 0.00000 -0.00000 -0.00000 0.00016 D115 0.00055 -0.00000 0.00000 0.00000 0.00000 0.00055 D116 -3.14131 -0.00000 0.00000 -0.00000 -0.00000 -3.14131 D117 0.00006 -0.00000 0.00000 -0.00000 -0.00000 0.00006 D118 -3.14080 -0.00000 0.00000 -0.00000 -0.00000 -3.14080 D119 -3.14126 -0.00000 0.00000 0.00000 0.00000 -3.14126 D120 0.00106 -0.00000 0.00000 0.00000 0.00000 0.00106 D121 3.13882 -0.00000 0.00000 0.00000 0.00000 3.13882 D122 -0.00061 0.00000 0.00000 0.00000 0.00000 -0.00061 D123 -0.00349 -0.00000 0.00000 0.00000 0.00000 -0.00349 D124 3.14026 0.00000 0.00000 0.00000 0.00000 3.14026 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000136 0.000006 NO RMS Displacement 0.000025 0.000004 NO Predicted change in Energy=-1.288435D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965005 7.977807 6.696180 2 9 0 -2.000556 10.814038 2.790447 3 9 0 2.384583 9.355866 -0.047437 4 8 0 1.084286 8.430113 4.473325 5 7 0 1.112237 11.209732 5.093613 6 7 0 2.117102 10.937284 5.953602 7 7 0 2.694616 12.634656 4.573017 8 7 0 -0.488043 7.380435 6.491701 9 7 0 3.764725 4.202467 11.976111 10 6 0 3.038855 11.816497 5.601013 11 6 0 1.474437 12.219233 4.280166 12 6 0 -0.110568 10.438706 5.111380 13 6 0 -0.054000 9.196430 4.179093 14 6 0 -1.351653 8.342121 4.377334 15 6 0 -1.365909 7.116382 3.454372 16 6 0 -1.473551 7.894176 5.808174 17 6 0 -2.183210 7.277920 8.052648 18 6 0 -0.863214 7.031638 7.771604 19 6 0 2.980869 4.684904 11.265097 20 6 0 0.124512 6.436285 8.682370 21 6 0 -0.109850 6.366544 10.063972 22 6 0 0.820452 5.791083 10.913777 23 6 0 2.016714 5.277021 10.391876 24 6 0 2.266439 5.348611 9.014414 25 6 0 1.326455 5.923456 8.173225 26 6 0 0.067771 9.647530 2.727444 27 6 0 1.184452 9.289980 1.969982 28 6 0 1.297006 9.716442 0.655295 29 6 0 0.330559 10.498853 0.042110 30 6 0 -0.788115 10.862853 0.785095 31 6 0 -0.898402 10.436320 2.098820 32 1 0 3.991810 11.872390 6.110095 33 1 0 0.826409 12.616652 3.511512 34 1 0 0.907645 7.989451 5.327674 35 1 0 -2.211413 8.975234 4.141370 36 1 0 -2.733404 7.070022 8.959113 37 1 0 -1.019851 6.780920 10.485375 38 1 0 0.631552 5.744480 11.980846 39 1 0 3.191784 4.951560 8.610891 40 1 0 1.515280 5.972393 7.106726 41 1 0 1.959302 8.679497 2.416373 42 1 0 0.452545 10.813411 -0.988221 43 1 0 -1.576573 11.472909 0.358250 44 1 0 -0.940308 11.089433 4.830614 45 1 0 -0.256499 10.114583 6.143204 46 1 0 -0.483928 6.497378 3.634080 47 1 0 -2.259255 6.513446 3.636414 48 1 0 -1.368449 7.423871 2.405823 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.922308 0.000000 3 F 8.717426 5.423033 0.000000 4 O 4.641381 4.246342 4.794276 0.000000 5 N 5.444030 3.892381 5.611246 2.848125 0.000000 6 N 5.927710 5.193827 6.211674 3.089310 1.350393 7 N 7.630555 5.341989 5.674080 4.503474 2.192111 8 N 2.556170 5.270351 7.410441 2.765481 4.379391 9 N 9.349873 12.701486 13.154012 9.019399 10.173801 10 C 7.209803 5.856609 6.195786 4.069351 2.082660 11 C 6.598141 4.033535 5.268338 3.814047 1.346097 12 C 4.088450 3.016563 5.831957 2.422651 1.445700 13 C 4.036672 2.886879 4.882178 1.403391 2.499968 14 C 2.848276 3.008264 5.879263 2.439416 3.847987 15 C 3.715977 3.810017 5.598584 2.961015 5.058047 16 C 1.737810 4.232021 7.163094 2.934549 4.264951 17 C 1.714949 6.342574 9.528587 4.981529 5.922415 18 C 2.543481 6.357045 8.779956 4.077638 5.341396 19 C 8.189727 11.584497 12.253443 7.984472 9.173460 20 C 3.983259 7.641687 9.478471 4.755269 6.053145 21 C 4.700010 8.732647 10.835075 6.077797 7.046590 22 C 6.074502 9.958748 11.631956 6.965165 7.957462 23 C 6.765347 10.226374 11.213900 6.770573 8.005418 24 C 6.297212 9.317504 9.909046 5.613789 7.145460 25 C 4.981832 7.997568 8.971085 4.475627 6.121651 26 C 5.266552 2.375434 3.626658 2.358708 3.021613 27 C 6.424697 3.624939 2.348326 2.648798 3.667116 28 C 7.594727 4.078909 1.344125 4.034507 4.686441 29 C 7.841751 3.617567 2.352329 4.948076 5.160819 30 C 6.928439 2.343892 3.609727 4.798661 4.721758 31 C 5.608106 1.354903 4.068389 3.687029 3.689122 32 H 7.994282 6.931711 6.843338 4.793953 3.124786 33 H 6.784969 3.429443 5.072155 4.303335 2.136391 34 H 4.107355 4.782618 5.739360 0.977393 3.235251 35 H 2.844260 2.291430 6.230101 3.356930 4.116600 36 H 2.449199 7.253079 10.608337 6.045403 6.846039 37 H 4.424270 8.742983 11.364887 6.579664 7.295977 38 H 6.771312 10.820899 12.680490 7.986268 8.805340 39 H 7.122523 9.757387 9.747622 5.801839 7.473986 40 H 4.925767 7.377864 7.961509 3.627802 5.625370 41 H 6.561853 4.514052 2.590116 2.249199 3.779844 42 H 8.875264 4.505112 2.596591 5.992302 6.130332 43 H 7.369724 2.555280 4.509679 5.768241 5.451846 44 H 4.154751 2.315653 6.152685 3.361341 2.072820 45 H 3.493937 3.843429 6.773109 2.724636 2.043143 46 H 4.209972 4.652464 5.472922 2.626612 5.185003 47 H 3.464766 4.390634 6.573838 3.943767 5.962004 48 H 4.611182 3.469974 4.882247 3.361992 5.264101 6 7 8 9 10 6 N 0.000000 7 N 2.262875 0.000000 8 N 4.441566 6.435644 0.000000 9 N 9.183848 11.271768 7.633104 0.000000 10 C 1.321727 1.358182 5.736809 9.957019 0.000000 11 C 2.203814 1.321808 5.670642 11.346433 2.086681 12 C 2.433194 3.602928 3.376507 10.051523 3.472307 13 C 3.300476 4.419442 2.972270 10.015779 4.295621 14 C 4.609962 5.902240 2.478147 10.052636 5.731076 15 C 5.742544 6.941944 3.172656 10.365055 6.789779 16 C 4.708975 6.432059 1.304747 8.894476 5.982418 17 C 6.024088 8.037141 2.306654 7.760793 7.340243 18 C 5.238463 7.367695 1.378609 6.862937 6.544653 19 C 8.249263 10.395404 6.487260 1.163064 9.107405 20 C 5.628107 7.868419 2.462858 5.393499 6.850900 21 C 6.538053 8.792317 3.732576 4.832374 7.715850 22 C 7.264161 9.515893 4.877802 3.510128 8.333810 23 C 7.193534 9.404969 5.090139 2.592299 8.170794 24 C 6.373707 8.543757 4.252006 3.511433 7.354011 25 C 5.539885 7.737801 2.871013 4.834140 6.654060 26 C 4.033772 4.385132 4.429253 11.351389 4.667886 27 C 4.410519 4.499250 5.185513 11.517953 4.796508 28 C 5.498643 5.081126 6.535057 12.831775 5.648398 29 C 6.191098 5.538912 7.210539 13.923303 6.322377 30 C 5.929527 5.442156 6.691983 13.795939 6.224806 31 C 4.919712 4.885091 5.366957 12.576429 5.447223 32 H 2.100819 2.150900 6.355499 9.658645 1.081856 33 H 3.232641 2.148794 6.166626 12.291528 3.146614 34 H 3.247198 5.033955 1.916718 8.167367 4.388969 35 H 5.086243 6.135700 3.322265 10.948822 6.145620 36 H 6.893202 8.925603 3.350541 7.716919 8.192975 37 H 6.903102 9.111502 4.073288 5.635857 8.104760 38 H 8.093192 10.325052 5.836142 3.492077 9.130541 39 H 6.636643 8.693766 4.891986 3.494869 7.497340 40 H 5.132449 7.224698 2.524706 5.648323 6.224307 41 H 4.199344 4.564546 4.928018 10.709433 4.598710 42 H 7.139677 6.266673 8.283675 14.924779 7.149348 43 H 6.725926 6.112035 7.453352 14.709299 6.993339 44 H 3.260676 3.958124 4.089061 10.982977 4.117751 45 H 2.519280 4.186327 2.765977 9.227468 3.748312 46 H 5.644316 6.975021 2.990954 9.638836 6.676215 47 H 6.640196 7.930150 3.470090 10.544170 7.749320 48 H 6.089324 6.953956 4.179881 11.327725 6.994907 11 12 13 14 15 11 C 0.000000 12 C 2.524566 0.000000 13 C 3.388757 1.554224 0.000000 14 C 4.798772 2.544560 1.566220 0.000000 15 C 5.898185 3.919107 2.563772 1.534438 0.000000 16 C 5.452665 2.969491 2.522875 1.504267 2.481317 17 C 7.212945 4.789308 4.818573 3.915603 4.673138 18 C 6.675769 4.387640 4.271684 3.671105 4.347227 19 C 10.383868 8.973932 8.931727 8.921169 9.263584 20 C 7.392170 5.369042 5.284862 4.934026 5.478673 21 C 8.379519 6.411761 6.530174 6.146774 6.769546 22 C 9.260324 7.492331 7.597172 7.345130 7.885387 23 C 9.265061 7.684527 7.632057 7.544232 7.934377 24 C 8.381278 6.840534 6.600793 6.599560 6.872629 25 C 7.403689 5.641579 5.345195 5.237461 5.562327 26 C 3.317124 2.518118 1.524993 2.537911 2.998428 27 C 3.741867 3.586786 2.534302 3.622928 3.665008 28 C 4.408530 4.728597 3.809564 4.770505 4.656851 29 C 4.714794 5.088783 4.354173 5.125963 5.095355 30 C 4.378862 4.399513 3.851638 4.424459 4.636262 31 C 3.683397 3.113873 2.564737 3.127735 3.616361 32 H 3.131471 4.458967 5.220930 6.634595 7.640526 33 H 1.081069 2.860236 3.594260 4.874958 5.921359 34 H 4.394267 2.661277 1.923745 2.476277 3.072549 35 H 4.912054 2.737922 2.169051 1.093480 2.154570 36 H 8.130980 5.747378 5.877875 4.951785 5.672245 37 H 8.619823 6.563995 6.821786 6.313130 7.047503 38 H 10.096205 8.353208 8.558814 8.276125 8.864127 39 H 8.632701 7.298005 6.942252 7.075431 7.214479 40 H 6.856684 5.154876 4.629048 4.613512 4.790579 41 H 4.029708 3.826518 2.725396 3.862850 3.818088 42 H 5.547657 6.136989 5.438046 6.176696 6.058996 43 H 5.024647 5.080451 4.701002 5.099554 5.348801 44 H 2.722211 1.091211 2.189402 2.814674 4.226146 45 H 3.301000 1.091335 2.177555 2.731168 4.177298 46 H 6.082124 4.225622 2.786890 2.169896 1.092406 47 H 6.849151 4.711693 3.515117 2.171809 1.093040 48 H 5.881382 4.241643 2.830941 2.174930 1.092708 16 17 18 19 20 16 C 0.000000 17 C 2.433321 0.000000 18 C 2.229695 1.371871 0.000000 19 C 7.740755 6.611450 5.699879 0.000000 20 C 3.597256 2.535839 1.469538 4.230436 0.000000 21 C 4.722833 3.029002 2.502970 3.717951 1.403073 22 C 5.979351 4.406669 3.774515 2.452439 2.424829 23 C 6.327856 5.207201 4.270654 1.429235 2.801202 24 C 5.545033 4.944350 3.764556 2.452854 2.425106 25 C 4.161398 3.763889 2.486768 3.718974 1.402459 26 C 3.865336 6.248181 5.757880 10.295888 6.765830 27 C 4.872881 7.237980 6.553767 10.527726 7.370428 28 C 6.127708 8.531068 7.906743 11.862532 8.750321 29 C 6.579259 8.992339 8.555218 12.914395 9.549922 30 C 5.874878 8.222856 7.968385 12.735884 9.099140 31 C 4.533497 6.861070 6.616160 11.495571 7.771085 32 H 6.766647 7.938107 7.054413 8.902583 7.150093 33 H 5.732909 7.627698 7.224651 11.299221 8.088718 34 H 2.431060 4.181524 3.166409 7.104315 3.778837 35 H 2.119283 4.263773 4.332875 9.803785 5.702936 36 H 3.492116 1.080562 2.215686 6.607516 2.940390 37 H 4.829223 2.742002 2.729826 4.583340 2.163138 38 H 6.866916 5.070017 4.648529 2.674750 3.408171 39 H 6.187047 5.883379 4.634019 2.675892 3.408471 40 H 3.783199 4.034600 2.687246 4.593216 2.152228 41 H 4.889327 7.133892 6.273797 9.762187 6.903707 42 H 7.643478 10.059036 9.631592 13.931792 10.620130 43 H 6.520706 8.784628 8.671308 13.631089 9.876853 44 H 3.383732 5.143340 5.012092 9.889196 6.133649 45 H 2.554147 3.924901 3.538974 8.136077 4.485801 46 H 2.767143 4.797973 4.189080 8.574515 5.085190 47 H 2.690778 4.482558 4.395139 9.433943 5.581216 48 H 3.436310 5.707168 5.403769 10.242326 6.526814 21 22 23 24 25 21 C 0.000000 22 C 1.385203 0.000000 23 C 2.411816 1.402741 0.000000 24 C 2.790073 2.427805 1.401745 0.000000 25 C 2.415414 2.790015 2.411793 1.386223 0.000000 26 C 8.038723 9.080461 9.035665 7.927221 6.716364 27 C 8.702550 9.610736 9.366152 8.144268 7.059311 28 C 10.085845 10.994181 10.725085 9.481172 8.420623 29 C 10.849316 11.857329 11.714448 10.524964 9.383022 30 C 10.333170 11.441178 11.461187 10.366236 9.135290 31 C 8.979339 10.111189 10.192695 9.150215 7.887606 32 H 7.922821 8.373480 8.107622 7.346541 6.837428 33 H 9.103580 10.068861 10.130469 9.229303 8.171933 34 H 5.108977 6.003747 5.850936 4.734175 3.541313 35 H 6.804340 8.074436 8.403728 7.546529 6.171362 36 H 2.932342 4.252798 5.275536 5.288170 4.291234 37 H 1.085076 2.133078 3.389864 3.874911 3.403885 38 H 2.147335 1.084662 2.159171 3.410174 3.874649 39 H 3.874843 3.410468 2.158383 1.084778 2.148391 40 H 3.397309 3.874183 3.395171 2.143039 1.084191 41 H 8.253297 9.046866 8.671146 7.397518 6.413860 42 H 11.926520 12.923494 12.751660 11.541531 10.421491 43 H 11.064686 12.224894 12.327788 11.278516 10.014880 44 H 7.098125 8.256977 8.570632 7.793872 6.557330 45 H 5.426023 6.527698 6.827936 6.109300 4.918564 46 H 6.442093 7.429283 7.308234 6.150786 4.920438 47 H 6.779013 7.935138 8.090050 7.124719 5.812750 48 H 7.832577 8.935467 8.935621 7.822569 6.540389 26 27 28 29 30 26 C 0.000000 27 C 1.395910 0.000000 28 C 2.410304 1.386701 0.000000 29 C 2.829280 2.430473 1.386428 0.000000 30 C 2.445868 2.787276 2.383030 1.391386 0.000000 31 C 1.396727 2.380961 2.724299 2.396730 1.385629 32 H 5.638299 5.629444 6.454838 7.218851 7.226512 33 H 3.163223 3.683919 4.097641 4.094837 3.621581 34 H 3.196218 3.611384 4.996521 5.879397 5.636228 35 H 2.765113 4.043005 5.001111 5.058357 4.105297 36 H 7.302317 8.314190 9.602142 10.032831 9.218692 37 H 8.341815 9.146926 10.517395 11.167293 10.526696 38 H 10.058683 10.634551 12.020293 12.854108 12.391854 39 H 8.150248 8.182478 9.464978 10.601089 10.584237 40 H 5.897459 6.123885 7.462340 8.473559 8.317767 41 H 2.147496 1.082750 2.148322 3.405875 3.869937 42 H 3.913246 3.406977 2.148860 1.084163 2.164793 43 H 3.413056 3.871190 3.380956 2.164689 1.084449 44 H 2.742012 3.991973 4.931933 4.989354 4.054716 45 H 3.462761 4.491336 5.717433 6.141307 5.436162 46 H 3.324126 3.653948 4.733631 5.438515 5.221744 47 H 4.007962 4.727076 5.638550 5.958995 5.404776 48 H 2.666613 3.192118 3.927452 4.234298 3.845795 31 32 33 34 35 31 C 0.000000 32 H 6.485892 0.000000 33 H 3.118416 4.162490 0.000000 34 H 4.435591 5.020106 4.971522 0.000000 35 H 2.833863 7.123859 4.783827 3.479598 0.000000 36 H 7.858932 8.741175 8.550656 5.223978 5.207010 37 H 9.149372 8.377523 9.278966 5.637169 6.817715 38 H 11.045749 9.127340 10.908453 7.027150 8.943020 39 H 9.445596 7.402155 9.505383 5.022508 8.084621 40 H 7.129630 6.475834 7.585927 2.757312 5.630153 41 H 3.369531 5.288595 4.240750 3.171406 4.523045 42 H 3.390734 8.002120 4.862001 6.933425 6.065333 43 H 2.136356 8.015622 4.126200 6.557513 4.577488 44 H 2.809094 5.155180 2.682110 3.643060 2.561367 45 H 4.107626 4.597729 3.789306 2.556660 3.021116 46 H 4.247831 7.419813 6.259194 2.651606 3.062893 47 H 4.427759 8.597278 6.840032 3.881779 2.513497 48 H 3.064317 7.889444 5.744991 3.746691 2.475770 36 37 38 39 40 36 H 0.000000 37 H 2.312860 0.000000 38 H 4.712841 2.457188 0.000000 39 H 6.302142 4.959648 4.305822 0.000000 40 H 4.763133 4.300683 4.958827 2.472909 0.000000 41 H 8.210928 8.808447 10.092393 7.334070 5.433689 42 H 11.095615 12.250402 13.925617 11.576169 9.491735 43 H 9.731316 11.175122 13.144408 11.548649 9.238893 44 H 6.034515 7.109567 9.064496 8.308921 6.115120 45 H 4.830502 5.527248 7.346054 6.681088 4.607094 46 H 5.808962 6.878071 8.454564 6.377230 4.041251 47 H 5.372682 6.965338 8.864402 7.543125 5.155862 48 H 6.703277 8.112588 9.924789 8.087702 5.702734 41 42 43 44 45 41 H 0.000000 42 H 4.291289 0.000000 43 H 4.953930 2.522943 0.000000 44 H 4.477062 5.989579 4.533643 0.000000 45 H 4.567113 7.200578 6.087145 1.772236 0.000000 46 H 3.494829 6.393026 6.056470 4.767278 4.408129 47 H 4.896580 6.872467 5.984035 4.909724 4.823195 48 H 3.556773 5.130743 4.542089 4.415796 4.737550 46 47 48 46 H 0.000000 47 H 1.775401 0.000000 48 H 1.774650 1.771091 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2295882 0.0722157 0.0655256 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2350918211 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-53453.chk" B after Tr= -0.000025 -0.000004 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= 40649283. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 751. Iteration 1 A*A^-1 deviation from orthogonality is 1.98D-15 for 1100 308. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 751. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 3136 1504. Error on total polarization charges = 0.00935 SCF Done: E(RAPF) = -1794.20712089 A.U. after 4 cycles NFock= 4 Conv=0.34D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000092 0.000000213 0.000000087 2 9 0.000000204 0.000000822 0.000000451 3 9 -0.000000052 0.000000716 0.000000094 4 8 0.000000027 0.000000092 -0.000000329 5 7 0.000000193 0.000000018 0.000000340 6 7 0.000000572 -0.000000410 0.000000564 7 7 0.000000367 -0.000000218 0.000000675 8 7 -0.000000193 -0.000000016 -0.000000277 9 7 -0.000000519 -0.000001604 -0.000000940 10 6 0.000000480 -0.000000435 0.000000431 11 6 0.000000632 0.000000141 0.000000702 12 6 0.000000333 -0.000000005 0.000000296 13 6 0.000000130 0.000000467 0.000000189 14 6 -0.000000047 0.000000262 0.000000022 15 6 -0.000000263 0.000000604 -0.000000156 16 6 -0.000000004 0.000000167 -0.000000087 17 6 -0.000000118 -0.000000023 -0.000000280 18 6 -0.000000189 -0.000000328 -0.000000007 19 6 -0.000000173 -0.000001555 -0.000000556 20 6 -0.000000207 -0.000000524 -0.000000369 21 6 -0.000000219 -0.000000723 -0.000000497 22 6 -0.000000254 -0.000001018 -0.000000534 23 6 -0.000000427 -0.000001077 -0.000000599 24 6 -0.000000441 -0.000000862 -0.000000784 25 6 -0.000000289 -0.000000646 -0.000000472 26 6 0.000000154 0.000000503 0.000000256 27 6 0.000000114 0.000000462 0.000000055 28 6 -0.000000042 0.000000751 0.000000184 29 6 0.000000191 0.000000973 0.000000373 30 6 0.000000258 0.000000973 0.000000428 31 6 0.000000072 0.000000869 0.000000250 32 1 0.000000479 -0.000000635 0.000000493 33 1 0.000000530 0.000000276 0.000000743 34 1 -0.000000138 -0.000000154 0.000000152 35 1 0.000000023 0.000000646 0.000000145 36 1 -0.000000071 -0.000000219 -0.000000170 37 1 -0.000000107 -0.000000685 -0.000000266 38 1 -0.000000213 -0.000001203 -0.000000470 39 1 -0.000000400 -0.000001001 -0.000000704 40 1 -0.000000326 -0.000000481 -0.000000498 41 1 -0.000000065 0.000000318 0.000000012 42 1 0.000000158 0.000001121 0.000000439 43 1 0.000000277 0.000001177 0.000000591 44 1 0.000000332 0.000000294 0.000000447 45 1 0.000000213 0.000000007 0.000000381 46 1 -0.000000322 0.000000462 -0.000000342 47 1 -0.000000335 0.000000685 -0.000000298 48 1 -0.000000233 0.000000803 -0.000000164 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001604 RMS 0.000000502 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 0.000000052 Search for a local minimum. Step number 76 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 76 DE= 1.41D-11 DEPred=-1.29D-11 R=-1.09D+00 Trust test=-1.09D+00 RLast= 8.99D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 0 -1 0 0 -1 -1 0 0 0 -1 -1 0 -1 0 -1 ITU= 0 -1 -1 0 0 0 -1 -1 0 0 0 -1 0 -1 0 -1 0 -1 -1 0 ITU= -1 0 -1 0 0 -1 -1 0 0 0 -1 0 0 -1 0 0 0 0 0 0 ITU= 0 0 0 1 0 0 1 1 -1 1 -1 1 -1 -1 1 0 Eigenvalues --- 0.00213 0.00265 0.00299 0.00393 0.00485 Eigenvalues --- 0.00810 0.00945 0.01278 0.01442 0.01637 Eigenvalues --- 0.01795 0.01925 0.02048 0.02067 0.02079 Eigenvalues --- 0.02129 0.02142 0.02154 0.02175 0.02186 Eigenvalues --- 0.02194 0.02202 0.02213 0.02229 0.02233 Eigenvalues --- 0.02255 0.02258 0.02279 0.02301 0.02411 Eigenvalues --- 0.02466 0.02494 0.03119 0.04581 0.04687 Eigenvalues --- 0.04895 0.05100 0.05483 0.05558 0.05583 Eigenvalues --- 0.05805 0.06054 0.06131 0.06642 0.07254 Eigenvalues --- 0.07392 0.08474 0.08600 0.09876 0.12575 Eigenvalues --- 0.15087 0.15486 0.15792 0.15928 0.15948 Eigenvalues --- 0.15995 0.16001 0.16002 0.16011 0.16017 Eigenvalues --- 0.16022 0.16119 0.16164 0.16892 0.18569 Eigenvalues --- 0.19096 0.19265 0.20711 0.21952 0.22047 Eigenvalues --- 0.22261 0.22792 0.22985 0.23359 0.23741 Eigenvalues --- 0.23970 0.24544 0.24694 0.24828 0.24965 Eigenvalues --- 0.25066 0.25158 0.25819 0.26291 0.26595 Eigenvalues --- 0.27201 0.28368 0.29388 0.29696 0.30943 Eigenvalues --- 0.32132 0.33567 0.34448 0.34489 0.34529 Eigenvalues --- 0.34630 0.34684 0.34811 0.34923 0.35349 Eigenvalues --- 0.35415 0.35439 0.35462 0.35496 0.35558 Eigenvalues --- 0.35690 0.35972 0.36016 0.36425 0.36955 Eigenvalues --- 0.39452 0.40819 0.41168 0.41970 0.42326 Eigenvalues --- 0.42873 0.44114 0.45335 0.45545 0.46526 Eigenvalues --- 0.46760 0.46818 0.47096 0.47365 0.47534 Eigenvalues --- 0.47935 0.48381 0.49120 0.51312 0.51418 Eigenvalues --- 0.52471 0.53772 0.54055 0.56137 0.59196 Eigenvalues --- 0.64292 0.67629 1.26432 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 76 75 74 73 72 71 70 69 68 67 RFO step: Lambda=-3.78874762D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.13150715D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002683 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28399 0.00000 0.00000 0.00000 0.00000 3.28399 R2 3.24078 -0.00000 0.00000 0.00000 0.00000 3.24078 R3 2.56039 0.00000 0.00000 0.00000 0.00000 2.56040 R4 2.54003 -0.00000 0.00000 0.00000 0.00000 2.54003 R5 2.65202 0.00000 0.00000 0.00000 0.00000 2.65202 R6 1.84701 0.00000 0.00000 0.00000 0.00000 1.84701 R7 2.55187 0.00000 0.00000 0.00000 0.00000 2.55187 R8 2.54375 -0.00000 0.00000 0.00000 0.00000 2.54375 R9 2.73198 -0.00000 0.00000 -0.00000 -0.00000 2.73198 R10 2.49770 -0.00000 0.00000 -0.00000 -0.00000 2.49770 R11 2.56659 -0.00000 0.00000 0.00000 0.00000 2.56659 R12 2.49786 -0.00000 0.00000 -0.00000 -0.00000 2.49785 R13 2.46561 -0.00000 0.00000 -0.00000 -0.00000 2.46561 R14 2.60519 0.00000 0.00000 -0.00000 -0.00000 2.60519 R15 2.19787 -0.00000 0.00000 -0.00000 -0.00000 2.19787 R16 2.04441 -0.00000 0.00000 -0.00000 -0.00000 2.04441 R17 2.04293 -0.00000 0.00000 0.00000 0.00000 2.04293 R18 2.93706 -0.00000 0.00000 -0.00000 -0.00000 2.93706 R19 2.06209 0.00000 0.00000 0.00000 0.00000 2.06209 R20 2.06233 0.00000 0.00000 0.00000 0.00000 2.06233 R21 2.95973 0.00000 0.00000 0.00000 0.00000 2.95973 R22 2.88182 0.00000 0.00000 0.00000 0.00000 2.88182 R23 2.89967 -0.00000 0.00000 -0.00000 -0.00000 2.89967 R24 2.84265 -0.00000 0.00000 -0.00000 -0.00000 2.84265 R25 2.06638 0.00000 0.00000 0.00000 0.00000 2.06638 R26 2.06435 0.00000 0.00000 -0.00000 -0.00000 2.06435 R27 2.06555 0.00000 0.00000 0.00000 0.00000 2.06555 R28 2.06492 0.00000 0.00000 0.00000 0.00000 2.06492 R29 2.59246 -0.00000 0.00000 -0.00000 -0.00000 2.59246 R30 2.04197 -0.00000 0.00000 0.00000 0.00000 2.04197 R31 2.77702 -0.00000 0.00000 -0.00000 -0.00000 2.77702 R32 2.70086 0.00000 0.00000 0.00000 0.00000 2.70086 R33 2.65142 -0.00000 0.00000 -0.00000 -0.00000 2.65142 R34 2.65026 -0.00000 0.00000 0.00000 0.00000 2.65026 R35 2.61765 0.00000 0.00000 0.00000 0.00000 2.61765 R36 2.05050 0.00000 0.00000 0.00000 0.00000 2.05050 R37 2.65080 0.00000 0.00000 -0.00000 -0.00000 2.65080 R38 2.04971 0.00000 0.00000 0.00000 0.00000 2.04971 R39 2.64891 0.00000 0.00000 0.00000 0.00000 2.64891 R40 2.61958 -0.00000 0.00000 -0.00000 -0.00000 2.61958 R41 2.04993 0.00000 0.00000 0.00000 0.00000 2.04993 R42 2.04882 0.00000 0.00000 0.00000 0.00000 2.04882 R43 2.63789 0.00000 0.00000 0.00000 0.00000 2.63789 R44 2.63943 0.00000 0.00000 0.00000 0.00000 2.63943 R45 2.62049 -0.00000 0.00000 -0.00000 -0.00000 2.62049 R46 2.04610 0.00000 0.00000 0.00000 0.00000 2.04610 R47 2.61997 -0.00000 0.00000 -0.00000 -0.00000 2.61997 R48 2.62934 -0.00000 0.00000 -0.00000 -0.00000 2.62934 R49 2.04877 -0.00000 0.00000 -0.00000 -0.00000 2.04877 R50 2.61846 -0.00000 0.00000 0.00000 0.00000 2.61846 R51 2.04931 -0.00000 0.00000 0.00000 0.00000 2.04931 A1 1.56409 -0.00000 0.00000 -0.00000 -0.00000 1.56409 A2 1.85758 -0.00000 0.00000 0.00000 0.00000 1.85758 A3 1.91338 -0.00000 0.00000 -0.00000 -0.00000 1.91338 A4 2.11061 0.00000 0.00000 0.00000 0.00000 2.11061 A5 2.25878 -0.00000 0.00000 -0.00000 -0.00000 2.25878 A6 1.78734 -0.00000 0.00000 -0.00000 -0.00000 1.78733 A7 1.78476 0.00000 0.00000 -0.00000 -0.00000 1.78476 A8 1.96107 0.00000 0.00000 -0.00000 -0.00000 1.96107 A9 2.01072 0.00000 0.00000 0.00000 0.00000 2.01072 A10 2.12132 -0.00000 0.00000 0.00000 0.00000 2.12132 A11 2.15113 -0.00000 0.00000 -0.00000 -0.00000 2.15113 A12 1.92858 0.00000 0.00000 0.00000 0.00000 1.92858 A13 2.14607 -0.00000 0.00000 -0.00000 -0.00000 2.14607 A14 2.20848 -0.00000 0.00000 -0.00000 -0.00000 2.20848 A15 1.96939 0.00000 0.00000 0.00000 0.00000 1.96939 A16 1.89858 -0.00000 0.00000 -0.00000 -0.00000 1.89858 A17 1.85784 -0.00000 0.00000 0.00000 0.00000 1.85784 A18 1.92835 -0.00000 0.00000 -0.00000 -0.00000 1.92835 A19 1.91199 -0.00000 0.00000 0.00000 0.00000 1.91199 A20 1.89515 0.00000 0.00000 -0.00000 -0.00000 1.89515 A21 1.91794 0.00000 0.00000 0.00000 0.00000 1.91794 A22 1.92584 0.00000 0.00000 -0.00000 -0.00000 1.92584 A23 1.87165 -0.00000 0.00000 -0.00000 -0.00000 1.87165 A24 1.90700 -0.00000 0.00000 -0.00000 -0.00000 1.90699 A25 1.91502 0.00000 0.00000 0.00000 0.00000 1.91502 A26 1.92623 0.00000 0.00000 0.00000 0.00000 1.92623 A27 1.94689 0.00000 0.00000 -0.00000 -0.00000 1.94689 A28 1.92833 -0.00000 0.00000 -0.00000 -0.00000 1.92833 A29 1.88421 -0.00000 0.00000 0.00000 0.00000 1.88421 A30 1.91082 0.00000 0.00000 0.00000 0.00000 1.91082 A31 1.90224 0.00000 0.00000 0.00000 0.00000 1.90224 A32 1.89015 -0.00000 0.00000 0.00000 0.00000 1.89015 A33 1.92431 -0.00000 0.00000 0.00000 0.00000 1.92431 A34 1.92629 0.00000 0.00000 0.00000 0.00000 1.92629 A35 1.93096 -0.00000 0.00000 -0.00000 -0.00000 1.93095 A36 1.89643 0.00000 0.00000 0.00000 0.00000 1.89643 A37 1.89567 0.00000 0.00000 -0.00000 -0.00000 1.89567 A38 1.88930 -0.00000 0.00000 0.00000 0.00000 1.88930 A39 1.98177 -0.00000 0.00000 0.00000 0.00000 1.98177 A40 2.14274 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3.13882 0.00000 0.00000 -0.00000 -0.00000 3.13882 D122 -0.00061 -0.00000 0.00000 -0.00000 -0.00000 -0.00061 D123 -0.00349 0.00000 0.00000 -0.00000 -0.00000 -0.00349 D124 3.14026 -0.00000 0.00000 -0.00000 -0.00000 3.14026 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000152 0.000006 NO RMS Displacement 0.000027 0.000004 NO Predicted change in Energy=-1.519760D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965003 7.977807 6.696178 2 9 0 -2.000555 10.814031 2.790447 3 9 0 2.384596 9.355881 -0.047430 4 8 0 1.084289 8.430108 4.473324 5 7 0 1.112230 11.209734 5.093614 6 7 0 2.117113 10.937278 5.953579 7 7 0 2.694584 12.634687 4.573022 8 7 0 -0.488043 7.380426 6.491698 9 7 0 3.764718 4.202457 11.976112 10 6 0 3.038850 11.816508 5.600993 11 6 0 1.474404 12.219258 4.280183 12 6 0 -0.110569 10.438698 5.111384 13 6 0 -0.053996 9.196425 4.179093 14 6 0 -1.351649 8.342113 4.377330 15 6 0 -1.365900 7.116374 3.454368 16 6 0 -1.473549 7.894168 5.808170 17 6 0 -2.183208 7.277922 8.052647 18 6 0 -0.863213 7.031636 7.771602 19 6 0 2.980863 4.684896 11.265098 20 6 0 0.124511 6.436283 8.682369 21 6 0 -0.109832 6.366583 10.063976 22 6 0 0.820469 5.791121 10.913782 23 6 0 2.016709 5.277016 10.391876 24 6 0 2.266416 5.348564 9.014408 25 6 0 1.326435 5.923412 8.173219 26 6 0 0.067776 9.647530 2.727446 27 6 0 1.184460 9.289985 1.969986 28 6 0 1.297016 9.716452 0.655300 29 6 0 0.330568 10.498861 0.042115 30 6 0 -0.788109 10.862854 0.785098 31 6 0 -0.898398 10.436318 2.098822 32 1 0 3.991813 11.872400 6.110060 33 1 0 0.826358 12.616687 3.511550 34 1 0 0.907648 7.989444 5.327673 35 1 0 -2.211410 8.975224 4.141364 36 1 0 -2.733401 7.070026 8.959113 37 1 0 -1.019816 6.780995 10.485382 38 1 0 0.631584 5.744550 11.980856 39 1 0 3.191745 4.951480 8.610883 40 1 0 1.515244 5.972318 7.106716 41 1 0 1.959311 8.679504 2.416378 42 1 0 0.452556 10.813422 -0.988215 43 1 0 -1.576568 11.472909 0.358253 44 1 0 -0.940314 11.089419 4.830622 45 1 0 -0.256495 10.114572 6.143208 46 1 0 -0.483918 6.497373 3.634079 47 1 0 -2.259245 6.513437 3.636407 48 1 0 -1.368437 7.423865 2.405819 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.922303 0.000000 3 F 8.717427 5.423033 0.000000 4 O 4.641381 4.246343 4.794275 0.000000 5 N 5.444023 3.892376 5.611240 2.848133 0.000000 6 N 5.927716 5.193821 6.211640 3.089301 1.350393 7 N 7.630547 5.341975 5.674085 4.503496 2.192111 8 N 2.556170 5.270350 7.410443 2.765482 4.379396 9 N 9.349873 12.701485 13.154014 9.019399 10.173810 10 C 7.209806 5.856597 6.195758 4.069356 2.082660 11 C 6.598126 4.033524 5.268359 3.814073 1.346097 12 C 4.088441 3.016567 5.831955 2.422651 1.445700 13 C 4.036669 2.886881 4.882178 1.403391 2.499969 14 C 2.848277 3.008265 5.879265 2.439416 3.847988 15 C 3.715983 3.810019 5.598589 2.961012 5.058048 16 C 1.737811 4.232019 7.163096 2.934549 4.264952 17 C 1.714949 6.342569 9.528588 4.981528 5.922409 18 C 2.543481 6.357041 8.779957 4.077638 5.341395 19 C 8.189726 11.584495 12.253445 7.984472 9.173468 20 C 3.983259 7.641684 9.478472 4.755268 6.053147 21 C 4.700011 8.732632 10.835064 6.077783 7.046563 22 C 6.074502 9.958734 11.631947 6.965153 7.957440 23 C 6.765346 10.226372 11.213902 6.770573 8.005424 24 C 6.297210 9.317514 9.909060 5.613803 7.145494 25 C 4.981830 7.997578 8.971099 4.475643 6.121687 26 C 5.266550 2.375434 3.626658 2.358708 3.021608 27 C 6.424698 3.624940 2.348326 2.648797 3.667111 28 C 7.594727 4.078909 1.344125 4.034506 4.686434 29 C 7.841751 3.617567 2.352329 4.948075 5.160812 30 C 6.928436 2.343892 3.609727 4.798661 4.721750 31 C 5.608102 1.354903 4.068389 3.687029 3.689116 32 H 7.994290 6.931699 6.843296 4.793953 3.124786 33 H 6.784945 3.429431 5.072208 4.303369 2.136391 34 H 4.107355 4.782620 5.739360 0.977393 3.235259 35 H 2.844260 2.291430 6.230102 3.356930 4.116600 36 H 2.449201 7.253074 10.608339 6.045402 6.846031 37 H 4.424271 8.742955 11.364866 6.579640 7.295924 38 H 6.771314 10.820878 12.680474 7.986250 8.805302 39 H 7.122520 9.757405 9.747647 5.801863 7.474042 40 H 4.925763 7.377886 7.961537 3.627838 5.625436 41 H 6.561854 4.514052 2.590116 2.249198 3.779841 42 H 8.875263 4.505112 2.596590 5.992301 6.130324 43 H 7.369721 2.555279 4.509679 5.768241 5.451838 44 H 4.154732 2.315656 6.152688 3.361341 2.072818 45 H 3.493931 3.843436 6.773107 2.724635 2.043144 46 H 4.209978 4.652466 5.472929 2.626608 5.185005 47 H 3.464776 4.390636 6.573842 3.943764 5.962005 48 H 4.611188 3.469977 4.882251 3.361988 5.264101 6 7 8 9 10 6 N 0.000000 7 N 2.262876 0.000000 8 N 4.441577 6.435658 0.000000 9 N 9.183862 11.271798 7.633103 0.000000 10 C 1.321727 1.358182 5.736824 9.957048 0.000000 11 C 2.203814 1.321808 5.670651 11.346451 2.086681 12 C 2.433195 3.602927 3.376504 10.051519 3.472307 13 C 3.300467 4.419449 2.972269 10.015777 4.295618 14 C 4.609962 5.902244 2.478146 10.052634 5.731078 15 C 5.742538 6.941952 3.172653 10.365051 6.789778 16 C 4.708982 6.432064 1.304747 8.894475 5.982426 17 C 6.024096 8.037137 2.306655 7.760792 7.340249 18 C 5.238473 7.367701 1.378609 6.862937 6.544666 19 C 8.249278 10.395432 6.487260 1.163064 9.107433 20 C 5.628119 7.868432 2.462858 5.393499 6.850918 21 C 6.538035 8.792295 3.732572 4.832375 7.715834 22 C 7.264148 9.515879 4.877799 3.510128 8.333801 23 C 7.193548 9.404993 5.090138 2.592299 8.170819 24 C 6.373750 8.543818 4.252008 3.511433 7.354071 25 C 5.539930 7.737859 2.871016 4.834140 6.654119 26 C 4.033753 4.385132 4.429253 11.351389 4.667871 27 C 4.410491 4.499256 5.185514 11.517953 4.796488 28 C 5.498611 5.081126 6.535058 12.831776 5.648372 29 C 6.191070 5.538903 7.210539 13.923303 6.322350 30 C 5.929507 5.442143 6.691982 13.795939 6.224783 31 C 4.919697 4.885081 5.366957 12.576428 5.447206 32 H 2.100819 2.150900 6.355516 9.658683 1.081856 33 H 3.232641 2.148794 6.166633 12.291543 3.146614 34 H 3.247197 5.033976 1.916719 8.167366 4.388980 35 H 5.086245 6.135697 3.322264 10.948821 6.145620 36 H 6.893211 8.925596 3.350540 7.716915 8.192981 37 H 6.903061 9.111447 4.073280 5.635858 8.104715 38 H 8.093163 10.325016 5.836138 3.492077 9.130512 39 H 6.636707 8.693858 4.891990 3.494868 7.497428 40 H 5.132524 7.224791 2.524713 5.648324 6.224399 41 H 4.199314 4.564561 4.928020 10.709434 4.598692 42 H 7.139649 6.266663 8.283675 14.924779 7.149319 43 H 6.725909 6.112017 7.453351 14.709298 6.993316 44 H 3.260680 3.958117 4.089053 10.982969 4.117751 45 H 2.519289 4.186327 2.765974 9.227460 3.748317 46 H 5.644307 6.975035 2.990951 9.638831 6.676215 47 H 6.640193 7.930156 3.470088 10.544166 7.749321 48 H 6.089313 6.953962 4.179879 11.327721 6.994900 11 12 13 14 15 11 C 0.000000 12 C 2.524565 0.000000 13 C 3.388768 1.554223 0.000000 14 C 4.798777 2.544559 1.566221 0.000000 15 C 5.898196 3.919106 2.563772 1.534438 0.000000 16 C 5.452666 2.969488 2.522874 1.504266 2.481318 17 C 7.212933 4.789297 4.818569 3.915603 4.673143 18 C 6.675768 4.387631 4.271682 3.671104 4.347228 19 C 10.383884 8.973927 8.931726 8.921168 9.263581 20 C 7.392175 5.369034 5.284860 4.934025 5.478672 21 C 8.379490 6.411730 6.530158 6.146769 6.769550 22 C 9.260303 7.492305 7.597159 7.345125 7.885390 23 C 9.265074 7.684521 7.632054 7.544231 7.934375 24 C 8.381324 6.840549 6.600804 6.599562 6.872621 25 C 7.403735 5.641597 5.345207 5.237463 5.562318 26 C 3.317135 2.518118 1.524993 2.537912 2.998431 27 C 3.741887 3.586785 2.534301 3.622929 3.665011 28 C 4.408546 4.728596 3.809564 4.770507 4.656855 29 C 4.714801 5.088783 4.354173 5.125964 5.095360 30 C 4.378861 4.399514 3.851638 4.424460 4.636265 31 C 3.683395 3.113874 2.564738 3.127736 3.616364 32 H 3.131471 4.458968 5.220925 6.634596 7.640522 33 H 1.081069 2.860234 3.594278 4.874964 5.921377 34 H 4.394288 2.661276 1.923746 2.476278 3.072547 35 H 4.912051 2.737924 2.169052 1.093480 2.154570 36 H 8.130965 5.747366 5.877871 4.951786 5.672251 37 H 8.619763 6.563945 6.821758 6.313121 7.047511 38 H 10.096164 8.353170 8.558794 8.276119 8.864132 39 H 8.632775 7.298036 6.942273 7.075436 7.214468 40 H 6.856764 5.154917 4.629077 4.613518 4.790564 41 H 4.029734 3.826516 2.725395 3.862852 3.818092 42 H 5.547663 6.136989 5.438046 6.176697 6.059000 43 H 5.024640 5.080453 4.701003 5.099554 5.348804 44 H 2.722201 1.091212 2.189401 2.814669 4.226143 45 H 3.300996 1.091336 2.177556 2.731171 4.177299 46 H 6.082141 4.225620 2.786890 2.169896 1.092406 47 H 6.849159 4.711692 3.515118 2.171809 1.093040 48 H 5.881393 4.241643 2.830940 2.174930 1.092708 16 17 18 19 20 16 C 0.000000 17 C 2.433321 0.000000 18 C 2.229695 1.371871 0.000000 19 C 7.740754 6.611449 5.699879 0.000000 20 C 3.597256 2.535838 1.469538 4.230436 0.000000 21 C 4.722830 3.029005 2.502969 3.717952 1.403073 22 C 5.979348 4.406671 3.774514 2.452439 2.424829 23 C 6.327855 5.207199 4.270653 1.429236 2.801201 24 C 5.545034 4.944346 3.764555 2.452854 2.425106 25 C 4.161400 3.763885 2.486768 3.718974 1.402459 26 C 3.865336 6.248179 5.757878 10.295888 6.765829 27 C 4.872882 7.237980 6.553767 10.527726 7.370427 28 C 6.127709 8.531068 7.906743 11.862533 8.750320 29 C 6.579260 8.992338 8.555217 12.914395 9.549921 30 C 5.874877 8.222853 7.968383 12.735883 9.099138 31 C 4.533496 6.861067 6.616157 11.495570 7.771082 32 H 6.766657 7.938121 7.054432 8.902620 7.150117 33 H 5.732907 7.627677 7.224645 11.299235 8.088718 34 H 2.431061 4.181524 3.166408 7.104314 3.778836 35 H 2.119283 4.263773 4.332874 9.803785 5.702936 36 H 3.492117 1.080562 2.215685 6.607513 2.940388 37 H 4.829217 2.742010 2.729825 4.583342 2.163138 38 H 6.866913 5.070021 4.648529 2.674750 3.408171 39 H 6.187050 5.883374 4.634018 2.675892 3.408471 40 H 3.783202 4.034593 2.687245 4.593216 2.152228 41 H 4.889329 7.133893 6.273798 9.762188 6.903708 42 H 7.643479 10.059035 9.631591 13.931792 10.620129 43 H 6.520705 8.784624 8.671305 13.631088 9.876851 44 H 3.383721 5.143320 5.012077 9.889187 6.133636 45 H 2.554146 3.924890 3.538964 8.136069 4.485790 46 H 2.767143 4.797978 4.189081 8.574511 5.085190 47 H 2.690779 4.482566 4.395142 9.433940 5.581217 48 H 3.436310 5.707172 5.403769 10.242323 6.526813 21 22 23 24 25 21 C 0.000000 22 C 1.385203 0.000000 23 C 2.411816 1.402741 0.000000 24 C 2.790074 2.427806 1.401745 0.000000 25 C 2.415414 2.790016 2.411793 1.386223 0.000000 26 C 8.038708 9.080448 9.035664 7.927232 6.716377 27 C 8.702537 9.610725 9.366152 8.144281 7.059326 28 C 10.085832 10.994170 10.725085 9.481184 8.420636 29 C 10.849303 11.857317 11.714448 10.524975 9.383035 30 C 10.333155 11.441165 11.461186 10.366246 9.135301 31 C 8.979324 10.111176 10.192693 9.150225 7.887617 32 H 7.922813 8.373478 8.107655 7.346609 6.837494 33 H 9.103545 10.068835 10.130479 9.229346 8.171975 34 H 5.108964 6.003736 5.850935 4.734186 3.541328 35 H 6.804334 8.074432 8.403727 7.546532 6.171366 36 H 2.932348 4.252801 5.275532 5.288162 4.291226 37 H 1.085076 2.133079 3.389864 3.874911 3.403885 38 H 2.147336 1.084662 2.159171 3.410175 3.874649 39 H 3.874844 3.410468 2.158383 1.084778 2.148391 40 H 3.397309 3.874184 3.395172 2.143039 1.084191 41 H 8.253285 9.046856 8.671147 7.397532 6.413876 42 H 11.926507 12.923482 12.751660 11.541543 10.421503 43 H 11.064671 12.224880 12.327787 11.278526 10.014891 44 H 7.098089 8.256946 8.570622 7.793882 6.557342 45 H 5.425988 6.527668 6.827926 6.109312 4.918580 46 H 6.442098 7.429287 7.308230 6.150776 4.920427 47 H 6.779025 7.935148 8.090048 7.124706 5.812736 48 H 7.832579 8.935468 8.935618 7.822562 6.540382 26 27 28 29 30 26 C 0.000000 27 C 1.395911 0.000000 28 C 2.410304 1.386701 0.000000 29 C 2.829280 2.430473 1.386428 0.000000 30 C 2.445868 2.787276 2.383030 1.391386 0.000000 31 C 1.396727 2.380961 2.724299 2.396730 1.385629 32 H 5.638279 5.629415 6.454800 7.218814 7.226484 33 H 3.163252 3.683966 4.097688 4.094872 3.621598 34 H 3.196218 3.611384 4.996521 5.879398 5.636228 35 H 2.765113 4.043005 5.001111 5.058356 4.105296 36 H 7.302314 8.314190 9.602142 10.032830 9.218690 37 H 8.341789 9.146903 10.517372 11.167268 10.526670 38 H 10.058664 10.634533 12.020275 12.854089 12.391834 39 H 8.150270 8.182502 9.465001 10.601111 10.584257 40 H 5.897487 6.123915 7.462367 8.473584 8.317790 41 H 2.147496 1.082750 2.148322 3.405875 3.869937 42 H 3.913246 3.406977 2.148860 1.084163 2.164793 43 H 3.413056 3.871190 3.380956 2.164689 1.084449 44 H 2.742014 3.991975 4.931936 4.989358 4.054721 45 H 3.462761 4.491334 5.717432 6.141308 5.436165 46 H 3.324129 3.653953 4.733636 5.438520 5.221748 47 H 4.007964 4.727080 5.638554 5.958999 5.404779 48 H 2.666615 3.192121 3.927456 4.234303 3.845799 31 32 33 34 35 31 C 0.000000 32 H 6.485872 0.000000 33 H 3.118428 4.162490 0.000000 34 H 4.435592 5.020114 4.971548 0.000000 35 H 2.833862 7.123859 4.783822 3.479600 0.000000 36 H 7.858928 8.741190 8.550630 5.223977 5.207011 37 H 9.149345 8.377486 9.278900 5.637147 6.817704 38 H 11.045729 9.127317 10.908407 7.027133 8.943013 39 H 9.445616 7.402254 9.505454 5.022529 8.084627 40 H 7.129654 6.475931 7.586002 2.757347 5.630160 41 H 3.369531 5.288567 4.240801 3.171406 4.523046 42 H 3.390734 8.002080 4.862034 6.933426 6.065333 43 H 2.136356 8.015594 4.126205 6.557514 4.577487 44 H 2.809098 5.155182 2.682094 3.643058 2.561363 45 H 4.107630 4.597737 3.789298 2.556657 3.021123 46 H 4.247834 7.419809 6.259221 2.651602 3.062893 47 H 4.427761 8.597277 6.840044 3.881777 2.513497 48 H 3.064320 7.889433 5.745013 3.746688 2.475770 36 37 38 39 40 36 H 0.000000 37 H 2.312879 0.000000 38 H 4.712848 2.457190 0.000000 39 H 6.302131 4.959649 4.305822 0.000000 40 H 4.763121 4.300682 4.958828 2.472910 0.000000 41 H 8.210929 8.808425 10.092376 7.334095 5.433721 42 H 11.095615 12.250378 13.925598 11.576191 9.491759 43 H 9.731312 11.175096 13.144387 11.548669 9.238915 44 H 6.034495 7.109511 9.064454 8.308946 6.115153 45 H 4.830491 5.527193 7.346012 6.681115 4.607133 46 H 5.808967 6.878080 8.454571 6.377214 4.041230 47 H 5.372692 6.965359 8.864418 7.543104 5.155833 48 H 6.703282 8.112592 9.924792 8.087692 5.702721 41 42 43 44 45 41 H 0.000000 42 H 4.291289 0.000000 43 H 4.953930 2.522943 0.000000 44 H 4.477062 5.989584 4.533648 0.000000 45 H 4.567109 7.200579 6.087149 1.772236 0.000000 46 H 3.494834 6.393032 6.056474 4.767274 4.408127 47 H 4.896584 6.872471 5.984038 4.909719 4.823198 48 H 3.556775 5.130748 4.542093 4.415795 4.737552 46 47 48 46 H 0.000000 47 H 1.775401 0.000000 48 H 1.774650 1.771091 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2295883 0.0722156 0.0655257 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2349285175 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-53453.chk" B after Tr= 0.000027 0.000005 -0.000010 Rot= 1.000000 -0.000000 0.000000 -0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40649283. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 1663. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 2849 2420. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 1663. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2420 1729. Error on total polarization charges = 0.00935 SCF Done: E(RAPF) = -1794.20712089 A.U. after 4 cycles NFock= 4 Conv=0.39D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000055 0.000000225 0.000000047 2 9 0.000000301 0.000000799 0.000000475 3 9 -0.000000009 0.000000688 0.000000090 4 8 -0.000000021 0.000000031 0.000000009 5 7 0.000000336 -0.000000153 0.000000600 6 7 0.000000290 -0.000000281 0.000000388 7 7 0.000000730 -0.000000223 0.000000767 8 7 -0.000000033 -0.000000080 -0.000000205 9 7 -0.000000431 -0.000001672 -0.000000847 10 6 0.000000435 -0.000000330 0.000000410 11 6 0.000000469 0.000000040 0.000000569 12 6 0.000000300 0.000000199 0.000000326 13 6 0.000000039 0.000000217 0.000000124 14 6 -0.000000020 0.000000416 -0.000000005 15 6 -0.000000293 0.000000640 -0.000000213 16 6 -0.000000235 0.000000203 -0.000000060 17 6 -0.000000145 -0.000000097 -0.000000165 18 6 -0.000000177 -0.000000244 -0.000000215 19 6 -0.000000458 -0.000001347 -0.000000824 20 6 -0.000000204 -0.000000535 -0.000000432 21 6 -0.000000191 -0.000000791 -0.000000318 22 6 -0.000000264 -0.000001046 -0.000000499 23 6 -0.000000265 -0.000001168 -0.000000613 24 6 -0.000000335 -0.000000919 -0.000000551 25 6 -0.000000305 -0.000000580 -0.000000512 26 6 0.000000074 0.000000544 0.000000141 27 6 -0.000000001 0.000000500 0.000000141 28 6 0.000000033 0.000000738 0.000000154 29 6 0.000000160 0.000000957 0.000000354 30 6 0.000000184 0.000000994 0.000000509 31 6 0.000000163 0.000000756 0.000000368 32 1 0.000000462 -0.000000646 0.000000506 33 1 0.000000501 0.000000311 0.000000686 34 1 -0.000000084 -0.000000029 -0.000000130 35 1 0.000000059 0.000000614 0.000000148 36 1 -0.000000149 -0.000000179 -0.000000195 37 1 -0.000000110 -0.000000735 -0.000000270 38 1 -0.000000235 -0.000001213 -0.000000514 39 1 -0.000000425 -0.000000957 -0.000000726 40 1 -0.000000298 -0.000000471 -0.000000477 41 1 -0.000000074 0.000000319 -0.000000006 42 1 0.000000157 0.000001146 0.000000393 43 1 0.000000285 0.000001191 0.000000566 44 1 0.000000353 0.000000300 0.000000533 45 1 0.000000250 -0.000000048 0.000000273 46 1 -0.000000319 0.000000443 -0.000000333 47 1 -0.000000319 0.000000694 -0.000000300 48 1 -0.000000235 0.000000778 -0.000000163 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001672 RMS 0.000000497 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 0.000000030 Search for a local minimum. Step number 77 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 77 DE= -1.91D-11 DEPred=-1.52D-11 R= 1.26D+00 Trust test= 1.26D+00 RLast= 9.71D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 -1 0 -1 0 0 -1 -1 0 0 0 -1 -1 0 -1 0 ITU= -1 0 -1 -1 0 0 0 -1 -1 0 0 0 -1 0 -1 0 -1 0 -1 -1 ITU= 0 -1 0 -1 0 0 -1 -1 0 0 0 -1 0 0 -1 0 0 0 0 0 ITU= 0 0 0 0 1 0 0 1 1 -1 1 -1 1 -1 -1 1 0 Eigenvalues --- 0.00212 0.00254 0.00307 0.00391 0.00516 Eigenvalues --- 0.00801 0.00941 0.01268 0.01446 0.01636 Eigenvalues --- 0.01795 0.01925 0.02047 0.02067 0.02080 Eigenvalues --- 0.02129 0.02141 0.02153 0.02175 0.02185 Eigenvalues --- 0.02195 0.02202 0.02213 0.02229 0.02234 Eigenvalues --- 0.02255 0.02257 0.02280 0.02299 0.02413 Eigenvalues --- 0.02465 0.02493 0.03115 0.04578 0.04693 Eigenvalues --- 0.04893 0.05097 0.05485 0.05556 0.05582 Eigenvalues --- 0.05842 0.06039 0.06139 0.06639 0.07262 Eigenvalues --- 0.07382 0.08475 0.08601 0.09875 0.12578 Eigenvalues --- 0.15094 0.15508 0.15756 0.15927 0.15947 Eigenvalues --- 0.15995 0.16001 0.16002 0.16011 0.16018 Eigenvalues --- 0.16021 0.16123 0.16172 0.16902 0.18514 Eigenvalues --- 0.19093 0.19269 0.20699 0.22000 0.22036 Eigenvalues --- 0.22136 0.22796 0.22984 0.23361 0.23750 Eigenvalues --- 0.23973 0.24508 0.24689 0.24830 0.24971 Eigenvalues --- 0.25066 0.25159 0.25819 0.26289 0.26547 Eigenvalues --- 0.27203 0.28364 0.29388 0.29727 0.30972 Eigenvalues --- 0.32116 0.33582 0.34449 0.34488 0.34528 Eigenvalues --- 0.34625 0.34684 0.34817 0.34940 0.35349 Eigenvalues --- 0.35415 0.35438 0.35462 0.35495 0.35559 Eigenvalues --- 0.35689 0.35973 0.36029 0.36427 0.36922 Eigenvalues --- 0.39447 0.40787 0.41137 0.41958 0.42325 Eigenvalues --- 0.42868 0.43987 0.45324 0.45571 0.46545 Eigenvalues --- 0.46745 0.46815 0.47015 0.47422 0.47533 Eigenvalues --- 0.47935 0.48389 0.49180 0.51249 0.51378 Eigenvalues --- 0.52358 0.53729 0.54052 0.56160 0.59227 Eigenvalues --- 0.64373 0.67619 1.26415 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 77 76 75 74 73 72 71 70 69 68 RFO step: Lambda=-1.73066959D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.12141900D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002013 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28399 -0.00000 0.00000 -0.00000 -0.00000 3.28399 R2 3.24078 -0.00000 0.00000 -0.00000 -0.00000 3.24078 R3 2.56040 -0.00000 0.00000 -0.00000 -0.00000 2.56039 R4 2.54003 0.00000 0.00000 -0.00000 -0.00000 2.54003 R5 2.65202 0.00000 0.00000 0.00000 0.00000 2.65202 R6 1.84701 -0.00000 0.00000 -0.00000 -0.00000 1.84701 R7 2.55187 -0.00000 0.00000 -0.00000 -0.00000 2.55187 R8 2.54375 0.00000 0.00000 0.00000 0.00000 2.54375 R9 2.73198 -0.00000 0.00000 0.00000 0.00000 2.73198 R10 2.49770 0.00000 0.00000 0.00000 0.00000 2.49770 R11 2.56659 -0.00000 0.00000 -0.00000 -0.00000 2.56659 R12 2.49785 0.00000 0.00000 0.00000 0.00000 2.49785 R13 2.46561 0.00000 0.00000 0.00000 0.00000 2.46561 R14 2.60519 0.00000 0.00000 0.00000 0.00000 2.60519 R15 2.19787 0.00000 0.00000 0.00000 0.00000 2.19787 R16 2.04441 -0.00000 0.00000 -0.00000 -0.00000 2.04441 R17 2.04293 0.00000 0.00000 0.00000 0.00000 2.04293 R18 2.93706 0.00000 0.00000 0.00000 0.00000 2.93706 R19 2.06209 -0.00000 0.00000 -0.00000 -0.00000 2.06209 R20 2.06233 -0.00000 0.00000 -0.00000 -0.00000 2.06233 R21 2.95973 -0.00000 0.00000 -0.00000 -0.00000 2.95973 R22 2.88182 0.00000 0.00000 0.00000 0.00000 2.88182 R23 2.89967 -0.00000 0.00000 0.00000 0.00000 2.89967 R24 2.84265 0.00000 0.00000 0.00000 0.00000 2.84265 R25 2.06638 -0.00000 0.00000 -0.00000 -0.00000 2.06638 R26 2.06435 0.00000 0.00000 0.00000 0.00000 2.06435 R27 2.06555 -0.00000 0.00000 -0.00000 -0.00000 2.06555 R28 2.06492 0.00000 0.00000 -0.00000 -0.00000 2.06492 R29 2.59246 0.00000 0.00000 0.00000 0.00000 2.59246 R30 2.04197 0.00000 0.00000 -0.00000 -0.00000 2.04197 R31 2.77702 0.00000 0.00000 0.00000 0.00000 2.77702 R32 2.70086 -0.00000 0.00000 -0.00000 -0.00000 2.70086 R33 2.65142 0.00000 0.00000 0.00000 0.00000 2.65142 R34 2.65026 0.00000 0.00000 -0.00000 -0.00000 2.65026 R35 2.61765 -0.00000 0.00000 -0.00000 -0.00000 2.61765 R36 2.05050 -0.00000 0.00000 -0.00000 -0.00000 2.05050 R37 2.65080 0.00000 0.00000 0.00000 0.00000 2.65080 R38 2.04971 -0.00000 0.00000 -0.00000 -0.00000 2.04971 R39 2.64891 -0.00000 0.00000 -0.00000 -0.00000 2.64891 R40 2.61958 0.00000 0.00000 0.00000 0.00000 2.61958 R41 2.04993 -0.00000 0.00000 -0.00000 -0.00000 2.04993 R42 2.04882 -0.00000 0.00000 -0.00000 -0.00000 2.04882 R43 2.63789 -0.00000 0.00000 -0.00000 -0.00000 2.63789 R44 2.63943 -0.00000 0.00000 -0.00000 -0.00000 2.63943 R45 2.62049 0.00000 0.00000 0.00000 0.00000 2.62049 R46 2.04610 -0.00000 0.00000 0.00000 0.00000 2.04610 R47 2.61997 0.00000 0.00000 0.00000 0.00000 2.61997 R48 2.62934 0.00000 0.00000 0.00000 0.00000 2.62934 R49 2.04877 0.00000 0.00000 0.00000 0.00000 2.04877 R50 2.61846 -0.00000 0.00000 -0.00000 -0.00000 2.61846 R51 2.04931 0.00000 0.00000 0.00000 0.00000 2.04931 A1 1.56409 0.00000 0.00000 0.00000 0.00000 1.56409 A2 1.85758 -0.00000 0.00000 -0.00000 -0.00000 1.85758 A3 1.91338 -0.00000 0.00000 -0.00000 -0.00000 1.91338 A4 2.11061 -0.00000 0.00000 -0.00000 -0.00000 2.11061 A5 2.25878 0.00000 0.00000 0.00000 0.00000 2.25878 A6 1.78733 0.00000 0.00000 0.00000 0.00000 1.78734 A7 1.78476 -0.00000 0.00000 0.00000 0.00000 1.78476 A8 1.96107 -0.00000 0.00000 0.00000 0.00000 1.96107 A9 2.01072 0.00000 0.00000 -0.00000 -0.00000 2.01072 A10 2.12132 -0.00000 0.00000 -0.00000 -0.00000 2.12132 A11 2.15113 -0.00000 0.00000 0.00000 0.00000 2.15113 A12 1.92858 -0.00000 0.00000 -0.00000 -0.00000 1.92858 A13 2.14607 0.00000 0.00000 0.00000 0.00000 2.14607 A14 2.20848 0.00000 0.00000 0.00000 0.00000 2.20848 A15 1.96939 -0.00000 0.00000 -0.00000 -0.00000 1.96939 A16 1.89858 0.00000 0.00000 0.00000 0.00000 1.89858 A17 1.85784 -0.00000 0.00000 -0.00000 -0.00000 1.85784 A18 1.92835 0.00000 0.00000 0.00000 0.00000 1.92835 A19 1.91199 0.00000 0.00000 -0.00000 -0.00000 1.91199 A20 1.89515 -0.00000 0.00000 0.00000 0.00000 1.89515 A21 1.91794 -0.00000 0.00000 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2.09597 A59 2.09304 0.00000 0.00000 -0.00000 -0.00000 2.09304 A60 2.09057 0.00000 0.00000 0.00000 0.00000 2.09057 A61 2.09303 0.00000 0.00000 0.00000 0.00000 2.09303 A62 2.09958 -0.00000 0.00000 -0.00000 -0.00000 2.09958 A63 2.10886 0.00000 0.00000 0.00000 0.00000 2.10886 A64 2.08274 0.00000 0.00000 0.00000 0.00000 2.08274 A65 2.09156 -0.00000 0.00000 -0.00000 -0.00000 2.09156 A66 2.09976 0.00000 0.00000 0.00000 0.00000 2.09976 A67 2.14152 -0.00000 0.00000 -0.00000 -0.00000 2.14152 A68 2.04182 0.00000 0.00000 0.00000 0.00000 2.04182 A69 2.09510 -0.00000 0.00000 0.00000 0.00000 2.09510 A70 2.08655 -0.00000 0.00000 -0.00000 -0.00000 2.08655 A71 2.10154 0.00000 0.00000 0.00000 0.00000 2.10154 A72 2.07013 0.00000 0.00000 -0.00000 -0.00000 2.07013 A73 2.07623 0.00000 0.00000 0.00000 0.00000 2.07623 A74 2.13682 -0.00000 0.00000 -0.00000 -0.00000 2.13682 A75 2.06226 -0.00000 0.00000 0.00000 0.00000 2.06226 A76 2.10090 0.00000 0.00000 0.00000 0.00000 2.10090 A77 2.12003 -0.00000 0.00000 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0.00000 0.00000 0.00000 0.00106 D121 3.13882 -0.00000 0.00000 0.00000 0.00000 3.13882 D122 -0.00061 0.00000 0.00000 0.00000 0.00000 -0.00061 D123 -0.00349 -0.00000 0.00000 0.00000 0.00000 -0.00349 D124 3.14026 0.00000 0.00000 0.00000 0.00000 3.14026 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=-8.340337D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965005 7.977806 6.696179 2 9 0 -2.000555 10.814036 2.790447 3 9 0 2.384587 9.355871 -0.047435 4 8 0 1.084286 8.430111 4.473324 5 7 0 1.112235 11.209731 5.093614 6 7 0 2.117105 10.937281 5.953596 7 7 0 2.694609 12.634663 4.573020 8 7 0 -0.488043 7.380432 6.491700 9 7 0 3.764724 4.202467 11.976112 10 6 0 3.038854 11.816498 5.601008 11 6 0 1.474429 12.219239 4.280171 12 6 0 -0.110568 10.438704 5.111381 13 6 0 -0.053999 9.196428 4.179093 14 6 0 -1.351652 8.342119 4.377332 15 6 0 -1.365907 7.116380 3.454370 16 6 0 -1.473551 7.894173 5.808173 17 6 0 -2.183210 7.277920 8.052647 18 6 0 -0.863214 7.031637 7.771603 19 6 0 2.980868 4.684904 11.265097 20 6 0 0.124511 6.436285 8.682370 21 6 0 -0.109846 6.366554 10.063973 22 6 0 0.820457 5.791093 10.913778 23 6 0 2.016713 5.277021 10.391876 24 6 0 2.266433 5.348600 9.014412 25 6 0 1.326450 5.923446 8.173224 26 6 0 0.067772 9.647530 2.727444 27 6 0 1.184454 9.289981 1.969983 28 6 0 1.297008 9.716445 0.655296 29 6 0 0.330562 10.498856 0.042111 30 6 0 -0.788114 10.862854 0.785096 31 6 0 -0.898401 10.436319 2.098821 32 1 0 3.991811 11.872389 6.110086 33 1 0 0.826396 12.616661 3.511523 34 1 0 0.907646 7.989449 5.327673 35 1 0 -2.211412 8.975231 4.141369 36 1 0 -2.733404 7.070023 8.959113 37 1 0 -1.019842 6.780939 10.485377 38 1 0 0.631560 5.744499 11.980849 39 1 0 3.191774 4.951541 8.610889 40 1 0 1.515271 5.972374 7.106723 41 1 0 1.959304 8.679499 2.416374 42 1 0 0.452548 10.813415 -0.988219 43 1 0 -1.576571 11.472909 0.358251 44 1 0 -0.940309 11.089429 4.830616 45 1 0 -0.256499 10.114579 6.143205 46 1 0 -0.483926 6.497377 3.634079 47 1 0 -2.259253 6.513444 3.636411 48 1 0 -1.368446 7.423870 2.405821 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.922307 0.000000 3 F 8.717427 5.423033 0.000000 4 O 4.641381 4.246342 4.794276 0.000000 5 N 5.444028 3.892380 5.611245 2.848128 0.000000 6 N 5.927711 5.193826 6.211665 3.089308 1.350393 7 N 7.630553 5.341986 5.674081 4.503480 2.192111 8 N 2.556170 5.270351 7.410442 2.765481 4.379391 9 N 9.349873 12.701486 13.154012 9.019398 10.173801 10 C 7.209804 5.856606 6.195778 4.069352 2.082660 11 C 6.598137 4.033533 5.268343 3.814054 1.346097 12 C 4.088448 3.016564 5.831956 2.422651 1.445700 13 C 4.036671 2.886880 4.882178 1.403391 2.499969 14 C 2.848277 3.008264 5.879264 2.439416 3.847987 15 C 3.715978 3.810017 5.598586 2.961014 5.058047 16 C 1.737810 4.232021 7.163095 2.934549 4.264951 17 C 1.714949 6.342573 9.528588 4.981529 5.922413 18 C 2.543481 6.357044 8.779957 4.077638 5.341395 19 C 8.189727 11.584496 12.253444 7.984471 9.173460 20 C 3.983259 7.641686 9.478471 4.755268 6.053145 21 C 4.700011 8.732643 10.835072 6.077793 7.046582 22 C 6.074502 9.958744 11.631954 6.965161 7.957455 23 C 6.765347 10.226373 11.213900 6.770572 8.005417 24 C 6.297211 9.317506 9.909049 5.613792 7.145466 25 C 4.981831 7.997570 8.971088 4.475631 6.121658 26 C 5.266552 2.375434 3.626658 2.358708 3.021612 27 C 6.424698 3.624940 2.348326 2.648798 3.667115 28 C 7.594728 4.078909 1.344125 4.034507 4.686439 29 C 7.841752 3.617567 2.352329 4.948076 5.160817 30 C 6.928438 2.343892 3.609727 4.798661 4.721756 31 C 5.608105 1.354903 4.068389 3.687029 3.689121 32 H 7.994284 6.931708 6.843326 4.793952 3.124786 33 H 6.784963 3.429441 5.072169 4.303344 2.136391 34 H 4.107355 4.782619 5.739360 0.977393 3.235253 35 H 2.844260 2.291430 6.230102 3.356930 4.116600 36 H 2.449199 7.253078 10.608338 6.045403 6.846036 37 H 4.424270 8.742975 11.364882 6.579658 7.295962 38 H 6.771313 10.820893 12.680486 7.986263 8.805329 39 H 7.122522 9.757391 9.747628 5.801845 7.473998 40 H 4.925766 7.377870 7.961516 3.627810 5.625385 41 H 6.561854 4.514052 2.590116 2.249199 3.779843 42 H 8.875264 4.505112 2.596590 5.992302 6.130330 43 H 7.369723 2.555279 4.509679 5.768241 5.451844 44 H 4.154746 2.315654 6.152685 3.361341 2.072819 45 H 3.493935 3.843431 6.773109 2.724636 2.043143 46 H 4.209974 4.652464 5.472924 2.626610 5.185003 47 H 3.464769 4.390635 6.573840 3.943766 5.962004 48 H 4.611184 3.469975 4.882249 3.361991 5.264101 6 7 8 9 10 6 N 0.000000 7 N 2.262875 0.000000 8 N 4.441568 6.435647 0.000000 9 N 9.183849 11.271772 7.633104 0.000000 10 C 1.321727 1.358182 5.736812 9.957023 0.000000 11 C 2.203814 1.321808 5.670644 11.346435 2.086681 12 C 2.433194 3.602928 3.376506 10.051521 3.472307 13 C 3.300473 4.419443 2.972270 10.015778 4.295620 14 C 4.609962 5.902241 2.478147 10.052635 5.731076 15 C 5.742542 6.941946 3.172655 10.365054 6.789778 16 C 4.708977 6.432060 1.304747 8.894476 5.982420 17 C 6.024089 8.037140 2.306654 7.760793 7.340244 18 C 5.238464 7.367695 1.378609 6.862937 6.544655 19 C 8.249264 10.395408 6.487260 1.163064 9.107409 20 C 5.628108 7.868421 2.462858 5.393499 6.850903 21 C 6.538047 8.792310 3.732575 4.832375 7.715844 22 C 7.264156 9.515887 4.877802 3.510128 8.333806 23 C 7.193535 9.404973 5.090139 2.592299 8.170798 24 C 6.373716 8.543770 4.252006 3.511433 7.354023 25 C 5.539894 7.737814 2.871014 4.834140 6.654073 26 C 4.033767 4.385132 4.429253 11.351388 4.667882 27 C 4.410511 4.499251 5.185514 11.517952 4.796502 28 C 5.498634 5.081125 6.535057 12.831775 5.648390 29 C 6.191090 5.538909 7.210539 13.923303 6.322370 30 C 5.929522 5.442153 6.691983 13.795939 6.224800 31 C 4.919709 4.885089 5.366957 12.576428 5.447218 32 H 2.100819 2.150900 6.355502 9.658651 1.081856 33 H 3.232641 2.148794 6.166628 12.291530 3.146614 34 H 3.247197 5.033960 1.916718 8.167366 4.388971 35 H 5.086243 6.135699 3.322264 10.948821 6.145619 36 H 6.893203 8.925601 3.350541 7.716919 8.192976 37 H 6.903091 9.111487 4.073286 5.635857 8.104748 38 H 8.093183 10.325040 5.836141 3.492077 9.130531 39 H 6.636656 8.693786 4.891987 3.494869 7.497359 40 H 5.132466 7.224720 2.524707 5.648324 6.224328 41 H 4.199335 4.564549 4.928018 10.709432 4.598704 42 H 7.139670 6.266670 8.283675 14.924779 7.149340 43 H 6.725922 6.112031 7.453352 14.709298 6.993333 44 H 3.260677 3.958122 4.089059 10.982973 4.117751 45 H 2.519283 4.186327 2.765976 9.227465 3.748314 46 H 5.644313 6.975024 2.990953 9.638836 6.676214 47 H 6.640195 7.930151 3.470090 10.544170 7.749320 48 H 6.089321 6.953958 4.179880 11.327724 6.994905 11 12 13 14 15 11 C 0.000000 12 C 2.524565 0.000000 13 C 3.388760 1.554224 0.000000 14 C 4.798774 2.544560 1.566220 0.000000 15 C 5.898188 3.919107 2.563772 1.534438 0.000000 16 C 5.452665 2.969490 2.522874 1.504267 2.481317 17 C 7.212941 4.789305 4.818572 3.915603 4.673139 18 C 6.675768 4.387637 4.271684 3.671105 4.347227 19 C 10.383870 8.973930 8.931726 8.921169 9.263584 20 C 7.392170 5.369039 5.284861 4.934025 5.478673 21 C 8.379511 6.411752 6.530170 6.146773 6.769548 22 C 9.260317 7.492323 7.597168 7.345129 7.885388 23 C 9.265063 7.684524 7.632055 7.544232 7.934377 24 C 8.381287 6.840536 6.600795 6.599561 6.872628 25 C 7.403699 5.641583 5.345197 5.237461 5.562325 26 C 3.317127 2.518118 1.524993 2.537911 2.998429 27 C 3.741872 3.586785 2.534302 3.622928 3.665009 28 C 4.408534 4.728596 3.809564 4.770506 4.656852 29 C 4.714796 5.088783 4.354173 5.125963 5.095357 30 C 4.378862 4.399513 3.851638 4.424460 4.636263 31 C 3.683397 3.113873 2.564737 3.127735 3.616362 32 H 3.131471 4.458967 5.220928 6.634595 7.640524 33 H 1.081069 2.860235 3.594265 4.874959 5.921364 34 H 4.394272 2.661276 1.923745 2.476277 3.072549 35 H 4.912054 2.737922 2.169051 1.093480 2.154570 36 H 8.130976 5.747374 5.877874 4.951785 5.672247 37 H 8.619807 6.563981 6.821778 6.313128 7.047506 38 H 10.096193 8.353197 8.558809 8.276124 8.864128 39 H 8.632718 7.298012 6.942257 7.075432 7.214477 40 H 6.856703 5.154885 4.629055 4.613514 4.790576 41 H 4.029715 3.826517 2.725396 3.862851 3.818090 42 H 5.547659 6.136989 5.438046 6.176697 6.058997 43 H 5.024646 5.080452 4.701002 5.099554 5.348802 44 H 2.722208 1.091211 2.189402 2.814672 4.226145 45 H 3.300999 1.091336 2.177555 2.731169 4.177298 46 H 6.082129 4.225621 2.786889 2.169896 1.092406 47 H 6.849153 4.711692 3.515118 2.171809 1.093040 48 H 5.881385 4.241643 2.830941 2.174930 1.092708 16 17 18 19 20 16 C 0.000000 17 C 2.433321 0.000000 18 C 2.229695 1.371871 0.000000 19 C 7.740755 6.611450 5.699880 0.000000 20 C 3.597256 2.535839 1.469538 4.230436 0.000000 21 C 4.722833 3.029003 2.502970 3.717951 1.403073 22 C 5.979350 4.406670 3.774515 2.452439 2.424829 23 C 6.327856 5.207201 4.270654 1.429236 2.801202 24 C 5.545033 4.944349 3.764555 2.452854 2.425106 25 C 4.161399 3.763888 2.486768 3.718974 1.402459 26 C 3.865336 6.248180 5.757879 10.295888 6.765830 27 C 4.872881 7.237980 6.553767 10.527725 7.370427 28 C 6.127708 8.531068 7.906743 11.862532 8.750320 29 C 6.579260 8.992339 8.555218 12.914394 9.549922 30 C 5.874878 8.222855 7.968384 12.735883 9.099139 31 C 4.533497 6.861069 6.616159 11.495570 7.771084 32 H 6.766649 7.938109 7.054417 8.902589 7.150097 33 H 5.732909 7.627692 7.224649 11.299223 8.088717 34 H 2.431060 4.181524 3.166408 7.104314 3.778837 35 H 2.119283 4.263773 4.332874 9.803785 5.702936 36 H 3.492116 1.080562 2.215685 6.607516 2.940389 37 H 4.829222 2.742004 2.729826 4.583341 2.163138 38 H 6.866915 5.070018 4.648529 2.674750 3.408171 39 H 6.187048 5.883377 4.634019 2.675892 3.408471 40 H 3.783199 4.034598 2.687246 4.593216 2.152228 41 H 4.889328 7.133893 6.273798 9.762187 6.903707 42 H 7.643479 10.059036 9.631592 13.931791 10.620130 43 H 6.520706 8.784627 8.671307 13.631088 9.876853 44 H 3.383729 5.143334 5.012088 9.889192 6.133645 45 H 2.554147 3.924897 3.538971 8.136074 4.485797 46 H 2.767143 4.797975 4.189081 8.574515 5.085191 47 H 2.690778 4.482560 4.395140 9.433943 5.581217 48 H 3.436310 5.707170 5.403769 10.242326 6.526814 21 22 23 24 25 21 C 0.000000 22 C 1.385203 0.000000 23 C 2.411816 1.402741 0.000000 24 C 2.790073 2.427806 1.401745 0.000000 25 C 2.415414 2.790016 2.411793 1.386223 0.000000 26 C 8.038719 9.080457 9.035664 7.927223 6.716367 27 C 8.702547 9.610733 9.366151 8.144271 7.059315 28 C 10.085842 10.994178 10.725085 9.481175 8.420626 29 C 10.849313 11.857326 11.714448 10.524966 9.383025 30 C 10.333166 11.441174 11.461187 10.366238 9.135292 31 C 8.979335 10.111186 10.192694 9.150217 7.887608 32 H 7.922817 8.373477 8.107627 7.346555 6.837442 33 H 9.103570 10.068853 10.130470 9.229312 8.171942 34 H 5.108974 6.003744 5.850935 4.734177 3.541317 35 H 6.804338 8.074435 8.403728 7.546529 6.171363 36 H 2.932344 4.252799 5.275535 5.288168 4.291232 37 H 1.085076 2.133078 3.389864 3.874911 3.403885 38 H 2.147335 1.084662 2.159171 3.410175 3.874649 39 H 3.874843 3.410468 2.158383 1.084778 2.148391 40 H 3.397309 3.874183 3.395171 2.143039 1.084191 41 H 8.253294 9.046864 8.671146 7.397521 6.413864 42 H 11.926517 12.923491 12.751660 11.541534 10.421494 43 H 11.064682 12.224890 12.327787 11.278518 10.014883 44 H 7.098115 8.256968 8.570629 7.793873 6.557332 45 H 5.426013 6.527690 6.827932 6.109302 4.918567 46 H 6.442095 7.429285 7.308234 6.150784 4.920436 47 H 6.779017 7.935141 8.090051 7.124716 5.812747 48 H 7.832578 8.935468 8.935621 7.822568 6.540388 26 27 28 29 30 26 C 0.000000 27 C 1.395911 0.000000 28 C 2.410304 1.386701 0.000000 29 C 2.829280 2.430473 1.386428 0.000000 30 C 2.445868 2.787276 2.383030 1.391386 0.000000 31 C 1.396727 2.380961 2.724299 2.396730 1.385629 32 H 5.638293 5.629436 6.454827 7.218841 7.226505 33 H 3.163231 3.683932 4.097653 4.094846 3.621587 34 H 3.196218 3.611384 4.996521 5.879397 5.636228 35 H 2.765113 4.043005 5.001111 5.058357 4.105297 36 H 7.302316 8.314190 9.602142 10.032831 9.218691 37 H 8.341809 9.146920 10.517389 11.167287 10.526689 38 H 10.058678 10.634546 12.020288 12.854103 12.391849 39 H 8.150253 8.182484 9.464983 10.601094 10.584241 40 H 5.897466 6.123893 7.462346 8.473566 8.317772 41 H 2.147496 1.082750 2.148322 3.405875 3.869937 42 H 3.913246 3.406977 2.148860 1.084163 2.164793 43 H 3.413056 3.871190 3.380956 2.164689 1.084449 44 H 2.742013 3.991973 4.931933 4.989355 4.054717 45 H 3.462761 4.491335 5.717433 6.141307 5.436163 46 H 3.324127 3.653949 4.733632 5.438516 5.221745 47 H 4.007962 4.727077 5.638551 5.958997 5.404777 48 H 2.666614 3.192119 3.927453 4.234300 3.845796 31 32 33 34 35 31 C 0.000000 32 H 6.485887 0.000000 33 H 3.118420 4.162490 0.000000 34 H 4.435591 5.020107 4.971529 0.000000 35 H 2.833863 7.123858 4.783826 3.479599 0.000000 36 H 7.858931 8.741178 8.550649 5.223977 5.207010 37 H 9.149365 8.377512 9.278949 5.637163 6.817712 38 H 11.045743 9.127332 10.908439 7.027145 8.943018 39 H 9.445600 7.402176 9.505399 5.022513 8.084623 40 H 7.129636 6.475856 7.585945 2.757320 5.630155 41 H 3.369531 5.288586 4.240764 3.171406 4.523045 42 H 3.390734 8.002109 4.862010 6.933426 6.065333 43 H 2.136356 8.015615 4.126202 6.557514 4.577488 44 H 2.809095 5.155180 2.682106 3.643059 2.561366 45 H 4.107627 4.597731 3.789304 2.556659 3.021117 46 H 4.247832 7.419811 6.259201 2.651605 3.062893 47 H 4.427760 8.597277 6.840036 3.881778 2.513497 48 H 3.064318 7.889440 5.744997 3.746691 2.475770 36 37 38 39 40 36 H 0.000000 37 H 2.312865 0.000000 38 H 4.712843 2.457188 0.000000 39 H 6.302139 4.959648 4.305822 0.000000 40 H 4.763130 4.300683 4.958827 2.472909 0.000000 41 H 8.210929 8.808442 10.092388 7.334076 5.433697 42 H 11.095615 12.250396 13.925612 11.576174 9.491741 43 H 9.731315 11.175116 13.144402 11.548654 9.238899 44 H 6.034509 7.109552 9.064485 8.308926 6.115127 45 H 4.830499 5.527233 7.346042 6.681094 4.607103 46 H 5.808964 6.878074 8.454567 6.377227 4.041247 47 H 5.372685 6.965344 8.864407 7.543120 5.155856 48 H 6.703279 8.112589 9.924790 8.087700 5.702731 41 42 43 44 45 41 H 0.000000 42 H 4.291289 0.000000 43 H 4.953930 2.522943 0.000000 44 H 4.477062 5.989580 4.533645 0.000000 45 H 4.567111 7.200578 6.087146 1.772236 0.000000 46 H 3.494830 6.393028 6.056471 4.767277 4.408128 47 H 4.896582 6.872469 5.984036 4.909723 4.823196 48 H 3.556774 5.130745 4.542090 4.415796 4.737550 46 47 48 46 H 0.000000 47 H 1.775401 0.000000 48 H 1.774650 1.771091 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2295883 0.0722157 0.0655256 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2350871770 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-53453.chk" B after Tr= -0.000019 -0.000004 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= 40649283. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1262. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 2795 396. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1262. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2210 1155. Error on total polarization charges = 0.00935 SCF Done: E(RAPF) = -1794.20712089 A.U. after 4 cycles NFock= 4 Conv=0.34D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000092 0.000000244 0.000000012 2 9 0.000000234 0.000000815 0.000000448 3 9 -0.000000033 0.000000705 0.000000085 4 8 -0.000000035 0.000000095 -0.000000193 5 7 0.000000397 0.000000083 0.000000383 6 7 0.000000418 -0.000000394 0.000000438 7 7 0.000000389 -0.000000112 0.000000558 8 7 -0.000000214 -0.000000033 -0.000000208 9 7 -0.000000471 -0.000001636 -0.000000893 10 6 0.000000467 -0.000000536 0.000000584 11 6 0.000000475 0.000000033 0.000000679 12 6 0.000000323 0.000000064 0.000000333 13 6 0.000000105 0.000000408 0.000000143 14 6 -0.000000056 0.000000337 0.000000025 15 6 -0.000000255 0.000000598 -0.000000182 16 6 -0.000000018 0.000000167 -0.000000068 17 6 -0.000000081 -0.000000064 -0.000000224 18 6 -0.000000122 -0.000000300 -0.000000137 19 6 -0.000000312 -0.000001467 -0.000000684 20 6 -0.000000214 -0.000000529 -0.000000381 21 6 -0.000000180 -0.000000744 -0.000000443 22 6 -0.000000221 -0.000001037 -0.000000522 23 6 -0.000000397 -0.000001088 -0.000000621 24 6 -0.000000420 -0.000000883 -0.000000699 25 6 -0.000000286 -0.000000654 -0.000000455 26 6 0.000000149 0.000000503 0.000000229 27 6 0.000000035 0.000000490 0.000000115 28 6 0.000000016 0.000000718 0.000000208 29 6 0.000000168 0.000000981 0.000000340 30 6 0.000000207 0.000000995 0.000000452 31 6 0.000000142 0.000000806 0.000000336 32 1 0.000000533 -0.000000620 0.000000516 33 1 0.000000570 0.000000268 0.000000766 34 1 -0.000000100 -0.000000112 0.000000024 35 1 0.000000029 0.000000614 0.000000150 36 1 -0.000000103 -0.000000213 -0.000000152 37 1 -0.000000122 -0.000000690 -0.000000267 38 1 -0.000000217 -0.000001205 -0.000000496 39 1 -0.000000421 -0.000000983 -0.000000704 40 1 -0.000000324 -0.000000473 -0.000000490 41 1 -0.000000067 0.000000322 -0.000000009 42 1 0.000000158 0.000001131 0.000000415 43 1 0.000000279 0.000001183 0.000000580 44 1 0.000000348 0.000000282 0.000000472 45 1 0.000000225 -0.000000004 0.000000328 46 1 -0.000000335 0.000000456 -0.000000345 47 1 -0.000000335 0.000000686 -0.000000297 48 1 -0.000000235 0.000000793 -0.000000152 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001636 RMS 0.000000497 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000146 RMS 0.000000032 Search for a local minimum. Step number 78 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 78 DE= 6.37D-12 DEPred=-8.34D-12 R=-7.63D-01 Trust test=-7.63D-01 RLast= 7.23D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 -1 0 0 0 -1 -1 0 -1 ITU= 0 -1 0 -1 -1 0 0 0 -1 -1 0 0 0 -1 0 -1 0 -1 0 -1 ITU= -1 0 -1 0 -1 0 0 -1 -1 0 0 0 -1 0 0 -1 0 0 0 0 ITU= 0 0 0 0 0 1 0 0 1 1 -1 1 -1 1 -1 -1 1 0 Eigenvalues --- 0.00213 0.00263 0.00300 0.00393 0.00484 Eigenvalues --- 0.00809 0.00945 0.01277 0.01443 0.01636 Eigenvalues --- 0.01795 0.01925 0.02048 0.02067 0.02080 Eigenvalues --- 0.02129 0.02142 0.02154 0.02175 0.02186 Eigenvalues --- 0.02195 0.02202 0.02213 0.02229 0.02233 Eigenvalues --- 0.02255 0.02258 0.02279 0.02301 0.02411 Eigenvalues --- 0.02466 0.02495 0.03120 0.04582 0.04689 Eigenvalues --- 0.04894 0.05100 0.05484 0.05559 0.05583 Eigenvalues --- 0.05808 0.06056 0.06131 0.06639 0.07254 Eigenvalues --- 0.07389 0.08475 0.08610 0.09881 0.12575 Eigenvalues --- 0.15091 0.15495 0.15791 0.15931 0.15947 Eigenvalues --- 0.15995 0.16001 0.16002 0.16011 0.16018 Eigenvalues --- 0.16022 0.16123 0.16168 0.16896 0.18573 Eigenvalues --- 0.19099 0.19269 0.20701 0.21963 0.22049 Eigenvalues --- 0.22251 0.22802 0.22984 0.23359 0.23736 Eigenvalues --- 0.23970 0.24528 0.24693 0.24830 0.24969 Eigenvalues --- 0.25068 0.25160 0.25818 0.26292 0.26589 Eigenvalues --- 0.27198 0.28395 0.29389 0.29703 0.30949 Eigenvalues --- 0.32122 0.33575 0.34448 0.34489 0.34530 Eigenvalues --- 0.34639 0.34682 0.34814 0.34930 0.35349 Eigenvalues --- 0.35415 0.35439 0.35462 0.35495 0.35559 Eigenvalues --- 0.35689 0.35971 0.36020 0.36432 0.36978 Eigenvalues --- 0.39448 0.40823 0.41170 0.41976 0.42327 Eigenvalues --- 0.42881 0.44086 0.45341 0.45589 0.46515 Eigenvalues --- 0.46751 0.46816 0.47119 0.47383 0.47539 Eigenvalues --- 0.47932 0.48377 0.49113 0.51305 0.51412 Eigenvalues --- 0.52434 0.53751 0.54056 0.56137 0.59222 Eigenvalues --- 0.64351 0.67622 1.26440 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 78 77 76 75 74 73 72 71 70 69 RFO step: Lambda=-1.58348368D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.13487416D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001871 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28399 0.00000 0.00000 0.00000 0.00000 3.28399 R2 3.24078 -0.00000 0.00000 0.00000 0.00000 3.24078 R3 2.56039 0.00000 0.00000 0.00000 0.00000 2.56040 R4 2.54003 -0.00000 0.00000 0.00000 0.00000 2.54003 R5 2.65202 -0.00000 0.00000 -0.00000 -0.00000 2.65202 R6 1.84701 0.00000 0.00000 0.00000 0.00000 1.84701 R7 2.55187 0.00000 0.00000 0.00000 0.00000 2.55187 R8 2.54375 -0.00000 0.00000 -0.00000 -0.00000 2.54375 R9 2.73198 -0.00000 0.00000 -0.00000 -0.00000 2.73198 R10 2.49770 -0.00000 0.00000 -0.00000 -0.00000 2.49770 R11 2.56659 0.00000 0.00000 0.00000 0.00000 2.56659 R12 2.49785 -0.00000 0.00000 -0.00000 -0.00000 2.49785 R13 2.46561 -0.00000 0.00000 -0.00000 -0.00000 2.46561 R14 2.60519 -0.00000 0.00000 -0.00000 -0.00000 2.60519 R15 2.19787 -0.00000 0.00000 -0.00000 -0.00000 2.19787 R16 2.04441 0.00000 0.00000 0.00000 0.00000 2.04441 R17 2.04293 -0.00000 0.00000 -0.00000 -0.00000 2.04293 R18 2.93706 -0.00000 0.00000 -0.00000 -0.00000 2.93706 R19 2.06209 -0.00000 0.00000 0.00000 0.00000 2.06209 R20 2.06233 0.00000 0.00000 0.00000 0.00000 2.06233 R21 2.95973 0.00000 0.00000 0.00000 0.00000 2.95973 R22 2.88182 0.00000 0.00000 -0.00000 -0.00000 2.88182 R23 2.89967 -0.00000 0.00000 -0.00000 -0.00000 2.89967 R24 2.84265 -0.00000 0.00000 -0.00000 -0.00000 2.84265 R25 2.06638 0.00000 0.00000 -0.00000 -0.00000 2.06638 R26 2.06435 -0.00000 0.00000 -0.00000 -0.00000 2.06435 R27 2.06555 0.00000 0.00000 0.00000 0.00000 2.06555 R28 2.06492 0.00000 0.00000 0.00000 0.00000 2.06492 R29 2.59246 -0.00000 0.00000 -0.00000 -0.00000 2.59246 R30 2.04197 0.00000 0.00000 0.00000 0.00000 2.04197 R31 2.77702 -0.00000 0.00000 -0.00000 -0.00000 2.77702 R32 2.70086 0.00000 0.00000 0.00000 0.00000 2.70086 R33 2.65142 -0.00000 0.00000 -0.00000 -0.00000 2.65142 R34 2.65026 -0.00000 0.00000 -0.00000 -0.00000 2.65026 R35 2.61765 0.00000 0.00000 0.00000 0.00000 2.61765 R36 2.05050 0.00000 0.00000 0.00000 0.00000 2.05050 R37 2.65080 -0.00000 0.00000 -0.00000 -0.00000 2.65080 R38 2.04971 0.00000 0.00000 0.00000 0.00000 2.04971 R39 2.64891 0.00000 0.00000 0.00000 0.00000 2.64891 R40 2.61958 -0.00000 0.00000 -0.00000 -0.00000 2.61958 R41 2.04993 0.00000 0.00000 0.00000 0.00000 2.04993 R42 2.04882 0.00000 0.00000 0.00000 0.00000 2.04882 R43 2.63789 -0.00000 0.00000 0.00000 0.00000 2.63789 R44 2.63943 0.00000 0.00000 0.00000 0.00000 2.63943 R45 2.62049 -0.00000 0.00000 -0.00000 -0.00000 2.62049 R46 2.04610 -0.00000 0.00000 -0.00000 -0.00000 2.04610 R47 2.61997 -0.00000 0.00000 0.00000 0.00000 2.61997 R48 2.62934 0.00000 0.00000 -0.00000 -0.00000 2.62934 R49 2.04877 -0.00000 0.00000 -0.00000 -0.00000 2.04877 R50 2.61846 -0.00000 0.00000 0.00000 0.00000 2.61846 R51 2.04931 0.00000 0.00000 0.00000 0.00000 2.04931 A1 1.56409 -0.00000 0.00000 -0.00000 -0.00000 1.56409 A2 1.85758 -0.00000 0.00000 0.00000 0.00000 1.85758 A3 1.91338 0.00000 0.00000 0.00000 0.00000 1.91338 A4 2.11061 0.00000 0.00000 0.00000 0.00000 2.11061 A5 2.25878 -0.00000 0.00000 -0.00000 -0.00000 2.25878 A6 1.78734 -0.00000 0.00000 -0.00000 -0.00000 1.78733 A7 1.78476 0.00000 0.00000 -0.00000 -0.00000 1.78476 A8 1.96107 0.00000 0.00000 -0.00000 -0.00000 1.96107 A9 2.01072 -0.00000 0.00000 0.00000 0.00000 2.01072 A10 2.12132 0.00000 0.00000 0.00000 0.00000 2.12132 A11 2.15113 -0.00000 0.00000 -0.00000 -0.00000 2.15113 A12 1.92858 0.00000 0.00000 0.00000 0.00000 1.92858 A13 2.14607 0.00000 0.00000 -0.00000 -0.00000 2.14607 A14 2.20848 -0.00000 0.00000 -0.00000 -0.00000 2.20848 A15 1.96939 0.00000 0.00000 0.00000 0.00000 1.96939 A16 1.89858 -0.00000 0.00000 -0.00000 -0.00000 1.89858 A17 1.85784 -0.00000 0.00000 0.00000 0.00000 1.85784 A18 1.92835 -0.00000 0.00000 -0.00000 -0.00000 1.92835 A19 1.91199 -0.00000 0.00000 0.00000 0.00000 1.91199 A20 1.89515 0.00000 0.00000 -0.00000 -0.00000 1.89515 A21 1.91794 0.00000 0.00000 0.00000 0.00000 1.91794 A22 1.92584 0.00000 0.00000 -0.00000 -0.00000 1.92584 A23 1.87165 -0.00000 0.00000 -0.00000 -0.00000 1.87165 A24 1.90699 -0.00000 0.00000 -0.00000 -0.00000 1.90699 A25 1.91502 0.00000 0.00000 0.00000 0.00000 1.91502 A26 1.92623 0.00000 0.00000 0.00000 0.00000 1.92623 A27 1.94689 0.00000 0.00000 -0.00000 -0.00000 1.94689 A28 1.92833 -0.00000 0.00000 -0.00000 -0.00000 1.92833 A29 1.88421 -0.00000 0.00000 0.00000 0.00000 1.88421 A30 1.91082 0.00000 0.00000 0.00000 0.00000 1.91082 A31 1.90224 0.00000 0.00000 0.00000 0.00000 1.90224 A32 1.89015 -0.00000 0.00000 0.00000 0.00000 1.89015 A33 1.92431 -0.00000 0.00000 0.00000 0.00000 1.92431 A34 1.92629 0.00000 0.00000 0.00000 0.00000 1.92629 A35 1.93096 -0.00000 0.00000 -0.00000 -0.00000 1.93095 A36 1.89643 0.00000 0.00000 0.00000 0.00000 1.89643 A37 1.89567 0.00000 0.00000 -0.00000 -0.00000 1.89567 A38 1.88930 -0.00000 0.00000 0.00000 0.00000 1.88930 A39 1.98177 -0.00000 0.00000 0.00000 0.00000 1.98177 A40 2.14274 0.00000 0.00000 0.00000 0.00000 2.14274 A41 2.15838 -0.00000 0.00000 -0.00000 -0.00000 2.15838 A42 1.92822 0.00000 0.00000 -0.00000 -0.00000 1.92822 A43 2.10590 0.00000 0.00000 0.00000 0.00000 2.10590 A44 2.24879 -0.00000 0.00000 -0.00000 -0.00000 2.24879 A45 1.98955 -0.00000 0.00000 0.00000 0.00000 1.98955 A46 2.08860 0.00000 0.00000 -0.00000 -0.00000 2.08860 A47 2.20493 0.00000 0.00000 -0.00000 -0.00000 2.20493 A48 2.11548 -0.00000 0.00000 -0.00000 -0.00000 2.11548 A49 2.09345 0.00000 0.00000 -0.00000 -0.00000 2.09345 A50 2.07426 0.00000 0.00000 0.00000 0.00000 2.07426 A51 2.10897 -0.00000 0.00000 -0.00000 -0.00000 2.10897 A52 2.09847 0.00000 0.00000 -0.00000 -0.00000 2.09847 A53 2.07560 0.00000 0.00000 0.00000 0.00000 2.07560 A54 2.09063 -0.00000 0.00000 -0.00000 -0.00000 2.09063 A55 2.09951 0.00000 0.00000 0.00000 0.00000 2.09951 A56 2.09301 -0.00000 0.00000 -0.00000 -0.00000 2.09301 A57 2.09417 0.00000 0.00000 0.00000 0.00000 2.09417 A58 2.09597 0.00000 0.00000 -0.00000 -0.00000 2.09597 A59 2.09304 -0.00000 0.00000 0.00000 0.00000 2.09304 A60 2.09057 0.00000 0.00000 -0.00000 -0.00000 2.09057 A61 2.09303 -0.00000 0.00000 -0.00000 -0.00000 2.09303 A62 2.09958 0.00000 0.00000 0.00000 0.00000 2.09958 A63 2.10886 -0.00000 0.00000 -0.00000 -0.00000 2.10886 A64 2.08274 0.00000 0.00000 -0.00000 -0.00000 2.08274 A65 2.09156 0.00000 0.00000 0.00000 0.00000 2.09156 A66 2.09976 -0.00000 0.00000 -0.00000 -0.00000 2.09976 A67 2.14152 0.00000 0.00000 0.00000 0.00000 2.14152 A68 2.04182 -0.00000 0.00000 -0.00000 -0.00000 2.04182 A69 2.09510 0.00000 0.00000 -0.00000 -0.00000 2.09510 A70 2.08655 -0.00000 0.00000 0.00000 0.00000 2.08655 A71 2.10154 0.00000 0.00000 -0.00000 -0.00000 2.10154 A72 2.07013 0.00000 0.00000 0.00000 0.00000 2.07013 A73 2.07623 -0.00000 0.00000 -0.00000 -0.00000 2.07623 A74 2.13682 0.00000 0.00000 0.00000 0.00000 2.13682 A75 2.06226 0.00000 0.00000 -0.00000 -0.00000 2.06226 A76 2.10090 -0.00000 0.00000 -0.00000 -0.00000 2.10090 A77 2.12003 0.00000 0.00000 0.00000 0.00000 2.12003 A78 2.08259 0.00000 0.00000 -0.00000 -0.00000 2.08259 A79 2.11945 0.00000 0.00000 0.00000 0.00000 2.11945 A80 2.08114 -0.00000 0.00000 -0.00000 -0.00000 2.08114 A81 2.08334 0.00000 0.00000 0.00000 0.00000 2.08334 A82 2.05206 -0.00000 0.00000 -0.00000 -0.00000 2.05206 A83 2.14778 -0.00000 0.00000 0.00000 0.00000 2.14778 A84 3.14103 0.00000 0.00000 0.00000 0.00000 3.14103 A85 3.14245 0.00000 0.00000 -0.00000 -0.00000 3.14245 D1 0.00082 0.00000 0.00000 0.00000 0.00000 0.00082 D2 3.11686 0.00000 0.00000 0.00000 0.00000 3.11687 D3 0.00676 -0.00000 0.00000 -0.00000 -0.00000 0.00676 D4 -3.11186 -0.00000 0.00000 0.00000 0.00000 -3.11186 D5 1.27053 -0.00000 0.00000 -0.00000 -0.00000 1.27052 D6 -0.83348 0.00000 0.00000 -0.00000 -0.00000 -0.83348 D7 -2.93207 -0.00000 0.00000 -0.00000 -0.00000 -2.93207 D8 0.00187 -0.00000 0.00000 -0.00000 -0.00000 0.00187 D9 3.11518 -0.00000 0.00000 0.00000 0.00000 3.11518 D10 -0.00285 -0.00000 0.00000 0.00000 0.00000 -0.00285 D11 -3.13384 0.00000 0.00000 0.00000 0.00000 -3.13384 D12 -3.11304 -0.00000 0.00000 -0.00000 -0.00000 -3.11304 D13 0.03915 0.00000 0.00000 -0.00000 -0.00000 0.03915 D14 -1.56342 0.00000 0.00000 0.00001 0.00001 -1.56341 D15 2.57339 0.00000 0.00000 0.00002 0.00002 2.57341 D16 0.53430 0.00000 0.00000 0.00002 0.00002 0.53432 D17 1.54369 0.00000 0.00000 0.00002 0.00002 1.54370 D18 -0.60268 0.00000 0.00000 0.00002 0.00002 -0.60266 D19 -2.64177 0.00000 0.00000 0.00002 0.00002 -2.64175 D20 -0.00034 0.00000 0.00000 0.00000 0.00000 -0.00034 D21 3.13367 -0.00000 0.00000 0.00000 0.00000 3.13368 D22 -0.00129 -0.00000 0.00000 -0.00000 -0.00000 -0.00129 D23 -3.13516 0.00000 0.00000 0.00000 0.00000 -3.13516 D24 0.00243 0.00000 0.00000 -0.00000 -0.00000 0.00243 D25 3.13295 -0.00000 0.00000 0.00000 0.00000 3.13295 D26 -0.00822 -0.00000 0.00000 -0.00000 -0.00000 -0.00822 D27 -3.12400 -0.00000 0.00000 -0.00000 -0.00000 -3.12400 D28 0.01375 0.00000 0.00000 0.00000 0.00000 0.01375 D29 3.14111 0.00000 0.00000 -0.00000 -0.00000 3.14111 D30 0.92106 0.00000 0.00000 0.00001 0.00001 0.92107 D31 3.03642 0.00000 0.00000 0.00001 0.00001 3.03643 D32 -1.13276 0.00000 0.00000 0.00001 0.00001 -1.13276 D33 3.05077 0.00000 0.00000 0.00001 0.00001 3.05077 D34 -1.11706 0.00000 0.00000 0.00000 0.00000 -1.11706 D35 0.99694 0.00000 0.00000 0.00001 0.00001 0.99694 D36 -1.14530 0.00000 0.00000 0.00000 0.00000 -1.14529 D37 0.97006 -0.00000 0.00000 0.00000 0.00000 0.97006 D38 3.08406 0.00000 0.00000 0.00000 0.00000 3.08407 D39 -1.05489 0.00000 0.00000 0.00000 0.00000 -1.05488 D40 1.07487 0.00000 0.00000 0.00000 0.00000 1.07487 D41 3.13880 -0.00000 0.00000 0.00000 0.00000 3.13880 D42 3.11775 0.00000 0.00000 0.00000 0.00000 3.11775 D43 -1.03568 0.00000 0.00000 0.00000 0.00000 -1.03568 D44 1.02825 0.00000 0.00000 0.00000 0.00000 1.02825 D45 1.01057 -0.00000 0.00000 0.00000 0.00000 1.01057 D46 3.14032 0.00000 0.00000 0.00000 0.00000 3.14033 D47 -1.07893 -0.00000 0.00000 0.00000 0.00000 -1.07893 D48 -0.01249 -0.00000 0.00000 -0.00000 -0.00000 -0.01249 D49 -3.14007 -0.00000 0.00000 -0.00000 -0.00000 -3.14008 D50 2.06998 0.00000 0.00000 -0.00000 -0.00000 2.06998 D51 -1.05761 0.00000 0.00000 -0.00000 -0.00000 -1.05761 D52 -2.11083 -0.00000 0.00000 -0.00000 -0.00000 -2.11083 D53 1.04477 -0.00000 0.00000 -0.00000 -0.00000 1.04477 D54 1.00718 -0.00000 0.00000 -0.00000 -0.00000 1.00718 D55 3.10242 -0.00000 0.00000 0.00000 0.00000 3.10242 D56 -1.09013 -0.00000 0.00000 -0.00000 -0.00000 -1.09013 D57 -1.13264 -0.00000 0.00000 0.00000 0.00000 -1.13264 D58 0.96261 0.00000 0.00000 0.00000 0.00000 0.96261 D59 3.05324 0.00000 0.00000 0.00000 0.00000 3.05324 D60 3.08600 -0.00000 0.00000 0.00000 0.00000 3.08600 D61 -1.10194 -0.00000 0.00000 0.00000 0.00000 -1.10194 D62 0.98869 -0.00000 0.00000 0.00000 0.00000 0.98869 D63 2.36178 -0.00000 0.00000 -0.00001 -0.00001 2.36177 D64 -0.80795 -0.00000 0.00000 -0.00000 -0.00000 -0.80796 D65 -1.77057 -0.00000 0.00000 -0.00001 -0.00001 -1.77058 D66 1.34288 -0.00000 0.00000 -0.00000 -0.00000 1.34288 D67 0.30148 -0.00000 0.00000 -0.00001 -0.00001 0.30148 D68 -2.86825 0.00000 0.00000 -0.00000 -0.00000 -2.86825 D69 -0.01286 0.00000 0.00000 0.00000 0.00000 -0.01286 D70 -3.13910 0.00000 0.00000 0.00000 0.00000 -3.13910 D71 3.10336 -0.00000 0.00000 -0.00000 -0.00000 3.10336 D72 -0.02288 -0.00000 0.00000 -0.00000 -0.00000 -0.02288 D73 2.86913 -0.00000 0.00000 -0.00002 -0.00002 2.86911 D74 -0.27391 -0.00000 0.00000 -0.00002 -0.00002 -0.27393 D75 -0.28860 -0.00000 0.00000 -0.00002 -0.00002 -0.28863 D76 2.85154 -0.00000 0.00000 -0.00002 -0.00002 2.85152 D77 3.12972 0.00000 0.00000 -0.00000 -0.00000 3.12972 D78 -0.03088 -0.00000 0.00000 -0.00000 -0.00000 -0.03088 D79 -0.01044 0.00000 0.00000 -0.00000 -0.00000 -0.01044 D80 3.11215 -0.00000 0.00000 -0.00000 -0.00000 3.11214 D81 -3.13286 0.00000 0.00000 0.00000 0.00000 -3.13286 D82 0.00039 -0.00000 0.00000 0.00000 0.00000 0.00039 D83 0.00732 0.00000 0.00000 0.00000 0.00000 0.00732 D84 3.14057 -0.00000 0.00000 0.00000 0.00000 3.14057 D85 0.00632 -0.00000 0.00000 0.00000 0.00000 0.00632 D86 3.13841 -0.00000 0.00000 -0.00000 -0.00000 3.13841 D87 -3.11651 0.00000 0.00000 0.00000 0.00000 -3.11651 D88 0.01558 0.00000 0.00000 0.00000 0.00000 0.01558 D89 3.13927 0.00000 0.00000 0.00000 0.00000 3.13927 D90 0.00104 0.00000 0.00000 0.00000 0.00000 0.00104 D91 0.00714 0.00000 0.00000 0.00000 0.00000 0.00714 D92 -3.13109 0.00000 0.00000 0.00000 0.00000 -3.13109 D93 3.14085 0.00000 0.00000 -0.00000 -0.00000 3.14085 D94 0.00279 0.00000 0.00000 0.00000 0.00000 0.00279 D95 -0.00411 0.00000 0.00000 -0.00000 -0.00000 -0.00411 D96 3.14101 0.00000 0.00000 -0.00000 -0.00000 3.14101 D97 -0.00013 -0.00000 0.00000 -0.00000 -0.00000 -0.00013 D98 -3.13335 0.00000 0.00000 -0.00000 -0.00000 -3.13335 D99 3.13792 -0.00000 0.00000 -0.00000 -0.00000 3.13792 D100 0.00470 0.00000 0.00000 -0.00000 -0.00000 0.00470 D101 -3.12829 0.00000 0.00000 -0.00000 -0.00000 -3.12829 D102 0.01275 -0.00000 0.00000 -0.00000 -0.00000 0.01275 D103 0.00008 0.00000 0.00000 -0.00000 -0.00000 0.00008 D104 3.14111 -0.00000 0.00000 -0.00000 -0.00000 3.14111 D105 -0.01083 -0.00000 0.00000 0.00000 0.00000 -0.01083 D106 3.12856 -0.00000 0.00000 0.00000 0.00000 3.12856 D107 -3.13886 -0.00000 0.00000 0.00000 0.00000 -3.13885 D108 0.00054 -0.00000 0.00000 0.00000 0.00000 0.00054 D109 3.14109 -0.00000 0.00000 0.00000 0.00000 3.14109 D110 -0.00063 -0.00000 0.00000 -0.00000 -0.00000 -0.00063 D111 0.00006 0.00000 0.00000 -0.00000 -0.00000 0.00006 D112 3.14153 0.00000 0.00000 -0.00000 -0.00000 3.14153 D113 -3.14116 -0.00000 0.00000 -0.00000 -0.00000 -3.14116 D114 0.00016 0.00000 0.00000 0.00000 0.00000 0.00016 D115 0.00055 -0.00000 0.00000 0.00000 0.00000 0.00055 D116 -3.14131 0.00000 0.00000 0.00000 0.00000 -3.14131 D117 0.00006 0.00000 0.00000 0.00000 0.00000 0.00006 D118 -3.14080 0.00000 0.00000 0.00000 0.00000 -3.14080 D119 -3.14126 0.00000 0.00000 -0.00000 -0.00000 -3.14126 D120 0.00106 0.00000 0.00000 -0.00000 -0.00000 0.00106 D121 3.13882 0.00000 0.00000 -0.00000 -0.00000 3.13882 D122 -0.00061 -0.00000 0.00000 -0.00000 -0.00000 -0.00061 D123 -0.00349 0.00000 0.00000 -0.00000 -0.00000 -0.00349 D124 3.14026 -0.00000 0.00000 -0.00000 -0.00000 3.14026 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000108 0.000006 NO RMS Displacement 0.000019 0.000004 NO Predicted change in Energy=-7.019064D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965003 7.977808 6.696178 2 9 0 -2.000555 10.814031 2.790446 3 9 0 2.384596 9.355880 -0.047430 4 8 0 1.084289 8.430108 4.473324 5 7 0 1.112230 11.209734 5.093614 6 7 0 2.117112 10.937279 5.953580 7 7 0 2.694586 12.634685 4.573023 8 7 0 -0.488043 7.380427 6.491698 9 7 0 3.764718 4.202458 11.976112 10 6 0 3.038850 11.816508 5.600995 11 6 0 1.474406 12.219256 4.280183 12 6 0 -0.110569 10.438698 5.111384 13 6 0 -0.053997 9.196425 4.179093 14 6 0 -1.351649 8.342114 4.377330 15 6 0 -1.365900 7.116375 3.454368 16 6 0 -1.473549 7.894169 5.808170 17 6 0 -2.183208 7.277923 8.052647 18 6 0 -0.863213 7.031636 7.771602 19 6 0 2.980864 4.684897 11.265098 20 6 0 0.124511 6.436283 8.682369 21 6 0 -0.109833 6.366581 10.063976 22 6 0 0.820468 5.791119 10.913782 23 6 0 2.016709 5.277016 10.391876 24 6 0 2.266417 5.348567 9.014408 25 6 0 1.326436 5.923414 8.173219 26 6 0 0.067776 9.647529 2.727446 27 6 0 1.184459 9.289985 1.969986 28 6 0 1.297015 9.716451 0.655300 29 6 0 0.330568 10.498861 0.042115 30 6 0 -0.788110 10.862854 0.785097 31 6 0 -0.898398 10.436318 2.098822 32 1 0 3.991813 11.872399 6.110063 33 1 0 0.826361 12.616685 3.511548 34 1 0 0.907648 7.989445 5.327673 35 1 0 -2.211410 8.975225 4.141365 36 1 0 -2.733401 7.070027 8.959114 37 1 0 -1.019818 6.780991 10.485381 38 1 0 0.631582 5.744547 11.980855 39 1 0 3.191747 4.951484 8.610883 40 1 0 1.515246 5.972322 7.106716 41 1 0 1.959311 8.679504 2.416378 42 1 0 0.452555 10.813421 -0.988215 43 1 0 -1.576568 11.472909 0.358252 44 1 0 -0.940313 11.089420 4.830621 45 1 0 -0.256495 10.114572 6.143208 46 1 0 -0.483918 6.497373 3.634079 47 1 0 -2.259245 6.513437 3.636407 48 1 0 -1.368437 7.423865 2.405819 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.922303 0.000000 3 F 8.717427 5.423033 0.000000 4 O 4.641381 4.246342 4.794275 0.000000 5 N 5.444023 3.892376 5.611241 2.848133 0.000000 6 N 5.927715 5.193822 6.211642 3.089302 1.350393 7 N 7.630547 5.341976 5.674085 4.503495 2.192111 8 N 2.556170 5.270350 7.410443 2.765482 4.379396 9 N 9.349872 12.701485 13.154014 9.019399 10.173809 10 C 7.209805 5.856598 6.195760 4.069356 2.082660 11 C 6.598126 4.033525 5.268358 3.814071 1.346097 12 C 4.088441 3.016566 5.831955 2.422651 1.445700 13 C 4.036669 2.886880 4.882178 1.403391 2.499969 14 C 2.848277 3.008264 5.879265 2.439416 3.847988 15 C 3.715983 3.810019 5.598589 2.961012 5.058048 16 C 1.737811 4.232019 7.163096 2.934549 4.264952 17 C 1.714949 6.342569 9.528588 4.981528 5.922409 18 C 2.543481 6.357041 8.779957 4.077638 5.341395 19 C 8.189726 11.584495 12.253445 7.984472 9.173467 20 C 3.983259 7.641684 9.478472 4.755268 6.053147 21 C 4.700011 8.732632 10.835064 6.077784 7.046564 22 C 6.074502 9.958735 11.631947 6.965154 7.957441 23 C 6.765346 10.226372 11.213901 6.770573 8.005423 24 C 6.297210 9.317513 9.909059 5.613802 7.145492 25 C 4.981830 7.997577 8.971098 4.475642 6.121685 26 C 5.266550 2.375434 3.626658 2.358708 3.021609 27 C 6.424698 3.624940 2.348326 2.648797 3.667112 28 C 7.594727 4.078909 1.344125 4.034506 4.686435 29 C 7.841751 3.617567 2.352329 4.948075 5.160812 30 C 6.928436 2.343892 3.609727 4.798661 4.721751 31 C 5.608102 1.354903 4.068389 3.687029 3.689116 32 H 7.994289 6.931700 6.843298 4.793953 3.124786 33 H 6.784946 3.429432 5.072206 4.303367 2.136391 34 H 4.107355 4.782620 5.739360 0.977393 3.235259 35 H 2.844260 2.291430 6.230102 3.356930 4.116600 36 H 2.449200 7.253074 10.608339 6.045402 6.846031 37 H 4.424271 8.742956 11.364867 6.579642 7.295927 38 H 6.771314 10.820879 12.680475 7.986251 8.805304 39 H 7.122520 9.757404 9.747645 5.801862 7.474039 40 H 4.925763 7.377885 7.961536 3.627836 5.625432 41 H 6.561854 4.514052 2.590116 2.249198 3.779842 42 H 8.875264 4.505112 2.596590 5.992301 6.130325 43 H 7.369721 2.555279 4.509679 5.768241 5.451839 44 H 4.154732 2.315656 6.152688 3.361341 2.072818 45 H 3.493931 3.843436 6.773107 2.724635 2.043144 46 H 4.209978 4.652466 5.472928 2.626608 5.185005 47 H 3.464776 4.390636 6.573842 3.943764 5.962005 48 H 4.611188 3.469977 4.882251 3.361988 5.264101 6 7 8 9 10 6 N 0.000000 7 N 2.262876 0.000000 8 N 4.441576 6.435657 0.000000 9 N 9.183861 11.271796 7.633103 0.000000 10 C 1.321727 1.358182 5.736823 9.957046 0.000000 11 C 2.203814 1.321808 5.670651 11.346450 2.086681 12 C 2.433195 3.602927 3.376504 10.051519 3.472307 13 C 3.300468 4.419448 2.972269 10.015777 4.295619 14 C 4.609962 5.902244 2.478146 10.052634 5.731078 15 C 5.742538 6.941951 3.172653 10.365051 6.789778 16 C 4.708982 6.432063 1.304747 8.894475 5.982425 17 C 6.024095 8.037137 2.306655 7.760792 7.340248 18 C 5.238472 7.367701 1.378609 6.862937 6.544664 19 C 8.249277 10.395430 6.487260 1.163064 9.107431 20 C 5.628118 7.868431 2.462858 5.393499 6.850916 21 C 6.538036 8.792296 3.732572 4.832375 7.715835 22 C 7.264148 9.515879 4.877799 3.510128 8.333801 23 C 7.193547 9.404992 5.090138 2.592299 8.170818 24 C 6.373748 8.543814 4.252008 3.511433 7.354067 25 C 5.539928 7.737856 2.871016 4.834140 6.654115 26 C 4.033754 4.385132 4.429253 11.351389 4.667872 27 C 4.410492 4.499256 5.185514 11.517953 4.796489 28 C 5.498613 5.081126 6.535058 12.831776 5.648373 29 C 6.191072 5.538904 7.210539 13.923303 6.322352 30 C 5.929508 5.442144 6.691982 13.795939 6.224784 31 C 4.919698 4.885082 5.366957 12.576428 5.447207 32 H 2.100819 2.150900 6.355515 9.658681 1.081856 33 H 3.232641 2.148794 6.166632 12.291542 3.146614 34 H 3.247197 5.033975 1.916719 8.167366 4.388979 35 H 5.086244 6.135697 3.322264 10.948821 6.145619 36 H 6.893210 8.925596 3.350540 7.716916 8.192980 37 H 6.903063 9.111450 4.073281 5.635858 8.104717 38 H 8.093164 10.325017 5.836138 3.492077 9.130513 39 H 6.636704 8.693853 4.891990 3.494868 7.497423 40 H 5.132520 7.224786 2.524712 5.648324 6.224394 41 H 4.199315 4.564560 4.928020 10.709433 4.598694 42 H 7.139651 6.266663 8.283675 14.924779 7.149321 43 H 6.725910 6.112018 7.453351 14.709298 6.993318 44 H 3.260680 3.958118 4.089053 10.982969 4.117751 45 H 2.519289 4.186327 2.765974 9.227460 3.748317 46 H 5.644307 6.975034 2.990951 9.638831 6.676215 47 H 6.640193 7.930156 3.470088 10.544166 7.749321 48 H 6.089313 6.953961 4.179879 11.327721 6.994901 11 12 13 14 15 11 C 0.000000 12 C 2.524565 0.000000 13 C 3.388767 1.554223 0.000000 14 C 4.798777 2.544560 1.566221 0.000000 15 C 5.898195 3.919106 2.563772 1.534438 0.000000 16 C 5.452666 2.969488 2.522874 1.504266 2.481318 17 C 7.212933 4.789297 4.818569 3.915603 4.673143 18 C 6.675768 4.387632 4.271682 3.671104 4.347228 19 C 10.383883 8.973928 8.931726 8.921168 9.263581 20 C 7.392174 5.369034 5.284860 4.934025 5.478672 21 C 8.379492 6.411732 6.530159 6.146769 6.769550 22 C 9.260304 7.492306 7.597159 7.345125 7.885389 23 C 9.265073 7.684522 7.632054 7.544231 7.934375 24 C 8.381321 6.840548 6.600803 6.599562 6.872621 25 C 7.403733 5.641596 5.345207 5.237463 5.562319 26 C 3.317134 2.518118 1.524993 2.537912 2.998431 27 C 3.741886 3.586785 2.534301 3.622929 3.665011 28 C 4.408546 4.728596 3.809564 4.770507 4.656855 29 C 4.714801 5.088783 4.354173 5.125964 5.095359 30 C 4.378861 4.399514 3.851638 4.424460 4.636265 31 C 3.683396 3.113874 2.564738 3.127736 3.616364 32 H 3.131471 4.458968 5.220925 6.634596 7.640522 33 H 1.081069 2.860234 3.594277 4.874964 5.921376 34 H 4.394287 2.661276 1.923746 2.476278 3.072547 35 H 4.912051 2.737924 2.169052 1.093480 2.154570 36 H 8.130965 5.747366 5.877871 4.951786 5.672251 37 H 8.619766 6.563947 6.821759 6.313122 7.047510 38 H 10.096166 8.353172 8.558795 8.276119 8.864132 39 H 8.632771 7.298034 6.942272 7.075436 7.214468 40 H 6.856760 5.154915 4.629075 4.613518 4.790564 41 H 4.029733 3.826516 2.725395 3.862852 3.818092 42 H 5.547663 6.136989 5.438046 6.176697 6.059000 43 H 5.024641 5.080453 4.701003 5.099554 5.348804 44 H 2.722202 1.091211 2.189401 2.814669 4.226143 45 H 3.300997 1.091336 2.177555 2.731171 4.177299 46 H 6.082140 4.225620 2.786889 2.169896 1.092406 47 H 6.849158 4.711692 3.515118 2.171809 1.093040 48 H 5.881392 4.241643 2.830941 2.174930 1.092708 16 17 18 19 20 16 C 0.000000 17 C 2.433321 0.000000 18 C 2.229695 1.371871 0.000000 19 C 7.740754 6.611449 5.699879 0.000000 20 C 3.597256 2.535838 1.469538 4.230436 0.000000 21 C 4.722830 3.029005 2.502969 3.717952 1.403073 22 C 5.979348 4.406671 3.774514 2.452439 2.424829 23 C 6.327855 5.207200 4.270653 1.429236 2.801201 24 C 5.545034 4.944347 3.764555 2.452854 2.425106 25 C 4.161400 3.763885 2.486768 3.718974 1.402459 26 C 3.865336 6.248179 5.757878 10.295888 6.765829 27 C 4.872882 7.237980 6.553767 10.527726 7.370427 28 C 6.127709 8.531068 7.906743 11.862533 8.750320 29 C 6.579260 8.992338 8.555217 12.914395 9.549921 30 C 5.874877 8.222853 7.968383 12.735883 9.099138 31 C 4.533496 6.861067 6.616157 11.495570 7.771082 32 H 6.766657 7.938119 7.054430 8.902618 7.150115 33 H 5.732907 7.627678 7.224645 11.299234 8.088718 34 H 2.431061 4.181524 3.166408 7.104314 3.778836 35 H 2.119283 4.263773 4.332874 9.803784 5.702936 36 H 3.492117 1.080562 2.215685 6.607513 2.940388 37 H 4.829217 2.742009 2.729825 4.583341 2.163138 38 H 6.866913 5.070020 4.648529 2.674750 3.408171 39 H 6.187050 5.883374 4.634018 2.675892 3.408471 40 H 3.783202 4.034593 2.687245 4.593216 2.152228 41 H 4.889329 7.133893 6.273798 9.762188 6.903708 42 H 7.643479 10.059035 9.631591 13.931792 10.620129 43 H 6.520705 8.784624 8.671305 13.631088 9.876851 44 H 3.383722 5.143321 5.012078 9.889188 6.133637 45 H 2.554146 3.924890 3.538965 8.136069 4.485790 46 H 2.767143 4.797978 4.189082 8.574511 5.085190 47 H 2.690779 4.482566 4.395142 9.433940 5.581217 48 H 3.436310 5.707172 5.403769 10.242323 6.526813 21 22 23 24 25 21 C 0.000000 22 C 1.385203 0.000000 23 C 2.411816 1.402741 0.000000 24 C 2.790074 2.427806 1.401745 0.000000 25 C 2.415414 2.790016 2.411793 1.386223 0.000000 26 C 8.038709 9.080449 9.035664 7.927232 6.716376 27 C 8.702538 9.610726 9.366152 8.144280 7.059325 28 C 10.085833 10.994170 10.725085 9.481184 8.420636 29 C 10.849304 11.857318 11.714448 10.524975 9.383034 30 C 10.333156 11.441166 11.461186 10.366246 9.135300 31 C 8.979325 10.111177 10.192693 9.150224 7.887616 32 H 7.922813 8.373477 8.107653 7.346605 6.837490 33 H 9.103547 10.068836 10.130478 9.229343 8.171972 34 H 5.108965 6.003737 5.850935 4.734185 3.541327 35 H 6.804335 8.074432 8.403727 7.546531 6.171365 36 H 2.932348 4.252801 5.275533 5.288162 4.291226 37 H 1.085076 2.133079 3.389864 3.874911 3.403885 38 H 2.147336 1.084662 2.159171 3.410175 3.874649 39 H 3.874843 3.410468 2.158383 1.084778 2.148391 40 H 3.397309 3.874184 3.395171 2.143039 1.084191 41 H 8.253286 9.046857 8.671147 7.397531 6.413875 42 H 11.926508 12.923483 12.751660 11.541542 10.421502 43 H 11.064671 12.224881 12.327787 11.278525 10.014890 44 H 7.098091 8.256948 8.570623 7.793882 6.557342 45 H 5.425990 6.527670 6.827927 6.109311 4.918579 46 H 6.442098 7.429286 7.308230 6.150776 4.920428 47 H 6.779025 7.935147 8.090048 7.124706 5.812736 48 H 7.832579 8.935468 8.935618 7.822562 6.540382 26 27 28 29 30 26 C 0.000000 27 C 1.395911 0.000000 28 C 2.410304 1.386701 0.000000 29 C 2.829280 2.430473 1.386428 0.000000 30 C 2.445868 2.787276 2.383030 1.391386 0.000000 31 C 1.396727 2.380961 2.724299 2.396730 1.385629 32 H 5.638281 5.629417 6.454803 7.218817 7.226486 33 H 3.163251 3.683963 4.097686 4.094870 3.621598 34 H 3.196218 3.611384 4.996521 5.879398 5.636228 35 H 2.765113 4.043005 5.001111 5.058356 4.105296 36 H 7.302314 8.314190 9.602142 10.032830 9.218689 37 H 8.341790 9.146904 10.517373 11.167270 10.526671 38 H 10.058665 10.634534 12.020275 12.854090 12.391835 39 H 8.150269 8.182501 9.465000 10.601110 10.584256 40 H 5.897485 6.123913 7.462365 8.473583 8.317789 41 H 2.147496 1.082750 2.148322 3.405875 3.869937 42 H 3.913246 3.406977 2.148860 1.084163 2.164793 43 H 3.413056 3.871190 3.380956 2.164689 1.084449 44 H 2.742014 3.991975 4.931936 4.989358 4.054721 45 H 3.462761 4.491334 5.717432 6.141308 5.436165 46 H 3.324129 3.653953 4.733636 5.438519 5.221748 47 H 4.007964 4.727080 5.638554 5.958999 5.404779 48 H 2.666615 3.192121 3.927456 4.234302 3.845799 31 32 33 34 35 31 C 0.000000 32 H 6.485873 0.000000 33 H 3.118428 4.162490 0.000000 34 H 4.435592 5.020114 4.971546 0.000000 35 H 2.833862 7.123859 4.783822 3.479599 0.000000 36 H 7.858928 8.741188 8.550631 5.223976 5.207011 37 H 9.149346 8.377487 9.278904 5.637148 6.817705 38 H 11.045730 9.127318 10.908409 7.027134 8.943014 39 H 9.445615 7.402248 9.505450 5.022528 8.084627 40 H 7.129653 6.475926 7.585998 2.757346 5.630160 41 H 3.369531 5.288568 4.240798 3.171406 4.523045 42 H 3.390734 8.002083 4.862033 6.933426 6.065333 43 H 2.136356 8.015596 4.126205 6.557514 4.577487 44 H 2.809097 5.155182 2.682095 3.643058 2.561363 45 H 4.107630 4.597736 3.789298 2.556657 3.021123 46 H 4.247834 7.419809 6.259219 2.651602 3.062893 47 H 4.427761 8.597277 6.840044 3.881777 2.513497 48 H 3.064320 7.889434 5.745012 3.746688 2.475770 36 37 38 39 40 36 H 0.000000 37 H 2.312878 0.000000 38 H 4.712847 2.457189 0.000000 39 H 6.302132 4.959649 4.305822 0.000000 40 H 4.763122 4.300683 4.958828 2.472910 0.000000 41 H 8.210929 8.808427 10.092377 7.334094 5.433719 42 H 11.095615 12.250379 13.925599 11.576190 9.491758 43 H 9.731312 11.175097 13.144389 11.548668 9.238914 44 H 6.034495 7.109514 9.064456 8.308945 6.115151 45 H 4.830491 5.527196 7.346014 6.681113 4.607131 46 H 5.808967 6.878079 8.454571 6.377215 4.041231 47 H 5.372692 6.965358 8.864417 7.543105 5.155835 48 H 6.703282 8.112592 9.924792 8.087692 5.702722 41 42 43 44 45 41 H 0.000000 42 H 4.291289 0.000000 43 H 4.953930 2.522943 0.000000 44 H 4.477062 5.989584 4.533648 0.000000 45 H 4.567109 7.200579 6.087149 1.772236 0.000000 46 H 3.494833 6.393031 6.056474 4.767274 4.408127 47 H 4.896584 6.872471 5.984038 4.909720 4.823197 48 H 3.556775 5.130748 4.542092 4.415795 4.737552 46 47 48 46 H 0.000000 47 H 1.775401 0.000000 48 H 1.774650 1.771091 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2295883 0.0722156 0.0655257 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2349497828 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-53453.chk" B after Tr= 0.000017 0.000004 -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= 40649283. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 917. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2795 396. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 917. Iteration 1 A^-1*A deviation from orthogonality is 1.70D-15 for 1350 735. Error on total polarization charges = 0.00935 SCF Done: E(RAPF) = -1794.20712089 A.U. after 3 cycles NFock= 3 Conv=0.75D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000000 0.000000234 0.000000027 2 9 0.000000288 0.000000803 0.000000472 3 9 -0.000000010 0.000000687 0.000000088 4 8 -0.000000032 0.000000046 0.000000009 5 7 0.000000368 -0.000000149 0.000000596 6 7 0.000000281 -0.000000246 0.000000333 7 7 0.000000725 -0.000000157 0.000000695 8 7 -0.000000100 -0.000000077 -0.000000173 9 7 -0.000000481 -0.000001636 -0.000000896 10 6 0.000000421 -0.000000414 0.000000505 11 6 0.000000456 -0.000000008 0.000000613 12 6 0.000000306 0.000000177 0.000000338 13 6 0.000000051 0.000000246 0.000000127 14 6 -0.000000038 0.000000427 -0.000000006 15 6 -0.000000272 0.000000630 -0.000000214 16 6 -0.000000137 0.000000189 -0.000000040 17 6 -0.000000114 -0.000000115 -0.000000145 18 6 -0.000000147 -0.000000232 -0.000000266 19 6 -0.000000199 -0.000001516 -0.000000586 20 6 -0.000000218 -0.000000541 -0.000000407 21 6 -0.000000200 -0.000000772 -0.000000386 22 6 -0.000000404 -0.000000986 -0.000000452 23 6 -0.000000361 -0.000001107 -0.000000684 24 6 -0.000000319 -0.000000899 -0.000000730 25 6 -0.000000356 -0.000000565 -0.000000513 26 6 0.000000072 0.000000534 0.000000166 27 6 0.000000000 0.000000501 0.000000137 28 6 0.000000038 0.000000733 0.000000166 29 6 0.000000150 0.000000963 0.000000346 30 6 0.000000183 0.000000997 0.000000497 31 6 0.000000173 0.000000764 0.000000370 32 1 0.000000473 -0.000000631 0.000000497 33 1 0.000000509 0.000000308 0.000000678 34 1 -0.000000081 -0.000000036 -0.000000132 35 1 0.000000046 0.000000610 0.000000146 36 1 -0.000000140 -0.000000181 -0.000000198 37 1 -0.000000106 -0.000000743 -0.000000271 38 1 -0.000000222 -0.000001234 -0.000000484 39 1 -0.000000389 -0.000000965 -0.000000710 40 1 -0.000000295 -0.000000460 -0.000000467 41 1 -0.000000065 0.000000316 -0.000000012 42 1 0.000000157 0.000001143 0.000000397 43 1 0.000000288 0.000001188 0.000000569 44 1 0.000000343 0.000000303 0.000000520 45 1 0.000000246 -0.000000046 0.000000271 46 1 -0.000000326 0.000000443 -0.000000336 47 1 -0.000000327 0.000000692 -0.000000296 48 1 -0.000000237 0.000000781 -0.000000159 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001636 RMS 0.000000497 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000224 RMS 0.000000038 Search for a local minimum. Step number 79 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 79 DE= 2.73D-12 DEPred=-7.02D-12 R=-3.89D-01 Trust test=-3.89D-01 RLast= 6.66D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 -1 0 0 0 -1 -1 0 ITU= -1 0 -1 0 -1 -1 0 0 0 -1 -1 0 0 0 -1 0 -1 0 -1 0 ITU= -1 -1 0 -1 0 -1 0 0 -1 -1 0 0 0 -1 0 0 -1 0 0 0 ITU= 0 0 0 0 0 0 1 0 0 1 1 -1 1 -1 1 -1 -1 1 0 Eigenvalues --- 0.00211 0.00249 0.00310 0.00389 0.00534 Eigenvalues --- 0.00799 0.00939 0.01263 0.01448 0.01636 Eigenvalues --- 0.01795 0.01925 0.02047 0.02067 0.02080 Eigenvalues --- 0.02129 0.02140 0.02154 0.02175 0.02185 Eigenvalues --- 0.02195 0.02202 0.02213 0.02229 0.02234 Eigenvalues --- 0.02255 0.02257 0.02281 0.02298 0.02412 Eigenvalues --- 0.02466 0.02493 0.03114 0.04577 0.04694 Eigenvalues --- 0.04893 0.05096 0.05486 0.05555 0.05581 Eigenvalues --- 0.05854 0.06028 0.06137 0.06638 0.07268 Eigenvalues --- 0.07382 0.08475 0.08597 0.09873 0.12586 Eigenvalues --- 0.15111 0.15508 0.15760 0.15928 0.15948 Eigenvalues --- 0.15995 0.16001 0.16002 0.16010 0.16018 Eigenvalues --- 0.16020 0.16122 0.16175 0.16907 0.18484 Eigenvalues --- 0.19082 0.19272 0.20730 0.22003 0.22016 Eigenvalues --- 0.22098 0.22786 0.22984 0.23367 0.23750 Eigenvalues --- 0.23970 0.24497 0.24688 0.24833 0.24969 Eigenvalues --- 0.25067 0.25161 0.25820 0.26290 0.26560 Eigenvalues --- 0.27208 0.28381 0.29388 0.29727 0.30975 Eigenvalues --- 0.32122 0.33563 0.34449 0.34489 0.34527 Eigenvalues --- 0.34625 0.34684 0.34818 0.34949 0.35349 Eigenvalues --- 0.35415 0.35441 0.35463 0.35495 0.35560 Eigenvalues --- 0.35689 0.35974 0.36034 0.36430 0.36941 Eigenvalues --- 0.39427 0.40821 0.41234 0.42048 0.42319 Eigenvalues --- 0.42867 0.43975 0.45317 0.45509 0.46499 Eigenvalues --- 0.46719 0.46809 0.47049 0.47393 0.47539 Eigenvalues --- 0.47929 0.48377 0.49173 0.51226 0.51367 Eigenvalues --- 0.52332 0.53718 0.54050 0.56151 0.59237 Eigenvalues --- 0.64429 0.67636 1.26459 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 79 78 77 76 75 74 73 72 71 70 RFO step: Lambda=-2.84119175D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.11378086D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002538 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28399 -0.00000 0.00000 -0.00000 -0.00000 3.28399 R2 3.24078 -0.00000 0.00000 -0.00000 -0.00000 3.24078 R3 2.56040 -0.00000 0.00000 -0.00000 -0.00000 2.56039 R4 2.54003 0.00000 0.00000 -0.00000 -0.00000 2.54003 R5 2.65202 0.00000 0.00000 -0.00000 -0.00000 2.65202 R6 1.84701 -0.00000 0.00000 -0.00000 -0.00000 1.84701 R7 2.55187 -0.00000 0.00000 -0.00000 -0.00000 2.55187 R8 2.54375 0.00000 0.00000 0.00000 0.00000 2.54375 R9 2.73198 -0.00000 0.00000 0.00000 0.00000 2.73198 R10 2.49770 -0.00000 0.00000 0.00000 0.00000 2.49770 R11 2.56659 -0.00000 0.00000 -0.00000 -0.00000 2.56659 R12 2.49785 0.00000 0.00000 0.00000 0.00000 2.49786 R13 2.46561 0.00000 0.00000 0.00000 0.00000 2.46561 R14 2.60519 -0.00000 0.00000 0.00000 0.00000 2.60519 R15 2.19787 -0.00000 0.00000 0.00000 0.00000 2.19787 R16 2.04441 -0.00000 0.00000 -0.00000 -0.00000 2.04441 R17 2.04293 0.00000 0.00000 -0.00000 -0.00000 2.04293 R18 2.93706 0.00000 0.00000 0.00000 0.00000 2.93706 R19 2.06209 0.00000 0.00000 -0.00000 -0.00000 2.06209 R20 2.06233 -0.00000 0.00000 -0.00000 -0.00000 2.06233 R21 2.95973 -0.00000 0.00000 -0.00000 -0.00000 2.95973 R22 2.88182 0.00000 0.00000 0.00000 0.00000 2.88182 R23 2.89967 -0.00000 0.00000 0.00000 0.00000 2.89967 R24 2.84265 0.00000 0.00000 0.00000 0.00000 2.84265 R25 2.06638 -0.00000 0.00000 -0.00000 -0.00000 2.06638 R26 2.06435 0.00000 0.00000 0.00000 0.00000 2.06435 R27 2.06555 -0.00000 0.00000 -0.00000 -0.00000 2.06555 R28 2.06492 0.00000 0.00000 -0.00000 -0.00000 2.06492 R29 2.59246 0.00000 0.00000 0.00000 0.00000 2.59246 R30 2.04197 -0.00000 0.00000 -0.00000 -0.00000 2.04197 R31 2.77702 -0.00000 0.00000 0.00000 0.00000 2.77702 R32 2.70086 0.00000 0.00000 0.00000 0.00000 2.70086 R33 2.65142 0.00000 0.00000 0.00000 0.00000 2.65142 R34 2.65026 0.00000 0.00000 -0.00000 -0.00000 2.65026 R35 2.61765 0.00000 0.00000 -0.00000 -0.00000 2.61765 R36 2.05050 -0.00000 0.00000 -0.00000 -0.00000 2.05050 R37 2.65080 0.00000 0.00000 0.00000 0.00000 2.65080 R38 2.04971 0.00000 0.00000 -0.00000 -0.00000 2.04971 R39 2.64891 0.00000 0.00000 -0.00000 -0.00000 2.64891 R40 2.61958 0.00000 0.00000 0.00000 0.00000 2.61958 R41 2.04993 0.00000 0.00000 0.00000 0.00000 2.04993 R42 2.04882 -0.00000 0.00000 -0.00000 -0.00000 2.04882 R43 2.63789 -0.00000 0.00000 -0.00000 -0.00000 2.63789 R44 2.63943 -0.00000 0.00000 -0.00000 -0.00000 2.63943 R45 2.62049 0.00000 0.00000 0.00000 0.00000 2.62049 R46 2.04610 -0.00000 0.00000 0.00000 0.00000 2.04610 R47 2.61997 0.00000 0.00000 0.00000 0.00000 2.61997 R48 2.62934 0.00000 0.00000 0.00000 0.00000 2.62934 R49 2.04877 0.00000 0.00000 0.00000 0.00000 2.04877 R50 2.61846 -0.00000 0.00000 -0.00000 -0.00000 2.61846 R51 2.04931 0.00000 0.00000 -0.00000 -0.00000 2.04931 A1 1.56409 0.00000 0.00000 0.00000 0.00000 1.56409 A2 1.85758 -0.00000 0.00000 -0.00000 -0.00000 1.85758 A3 1.91338 -0.00000 0.00000 0.00000 0.00000 1.91338 A4 2.11061 -0.00000 0.00000 -0.00000 -0.00000 2.11061 A5 2.25878 0.00000 0.00000 0.00000 0.00000 2.25878 A6 1.78733 0.00000 0.00000 0.00000 0.00000 1.78734 A7 1.78476 -0.00000 0.00000 0.00000 0.00000 1.78476 A8 1.96107 -0.00000 0.00000 0.00000 0.00000 1.96107 A9 2.01072 0.00000 0.00000 -0.00000 -0.00000 2.01072 A10 2.12132 -0.00000 0.00000 -0.00000 -0.00000 2.12132 A11 2.15113 -0.00000 0.00000 0.00000 0.00000 2.15113 A12 1.92858 -0.00000 0.00000 -0.00000 -0.00000 1.92858 A13 2.14607 0.00000 0.00000 0.00000 0.00000 2.14607 A14 2.20848 -0.00000 0.00000 0.00000 0.00000 2.20848 A15 1.96939 -0.00000 0.00000 -0.00000 -0.00000 1.96939 A16 1.89858 0.00000 0.00000 0.00000 0.00000 1.89858 A17 1.85784 0.00000 0.00000 -0.00000 -0.00000 1.85784 A18 1.92835 0.00000 0.00000 0.00000 0.00000 1.92835 A19 1.91199 0.00000 0.00000 -0.00000 -0.00000 1.91199 A20 1.89515 -0.00000 0.00000 0.00000 0.00000 1.89515 A21 1.91794 -0.00000 0.00000 -0.00000 -0.00000 1.91794 A22 1.92584 -0.00000 0.00000 0.00000 0.00000 1.92584 A23 1.87165 0.00000 0.00000 0.00000 0.00000 1.87165 A24 1.90699 0.00000 0.00000 0.00000 0.00000 1.90700 A25 1.91502 -0.00000 0.00000 -0.00000 -0.00000 1.91502 A26 1.92623 -0.00000 0.00000 -0.00000 -0.00000 1.92623 A27 1.94689 -0.00000 0.00000 0.00000 0.00000 1.94689 A28 1.92833 0.00000 0.00000 0.00000 0.00000 1.92833 A29 1.88421 0.00000 0.00000 -0.00000 -0.00000 1.88421 A30 1.91082 -0.00000 0.00000 -0.00000 -0.00000 1.91082 A31 1.90224 0.00000 0.00000 -0.00000 -0.00000 1.90224 A32 1.89015 0.00000 0.00000 -0.00000 -0.00000 1.89015 A33 1.92431 -0.00000 0.00000 -0.00000 -0.00000 1.92431 A34 1.92629 0.00000 0.00000 -0.00000 -0.00000 1.92629 A35 1.93095 0.00000 0.00000 0.00000 0.00000 1.93096 A36 1.89643 0.00000 0.00000 -0.00000 -0.00000 1.89643 A37 1.89567 -0.00000 0.00000 0.00000 0.00000 1.89567 A38 1.88930 -0.00000 0.00000 -0.00000 -0.00000 1.88930 A39 1.98177 -0.00000 0.00000 -0.00000 -0.00000 1.98177 A40 2.14274 0.00000 0.00000 -0.00000 -0.00000 2.14274 A41 2.15838 -0.00000 0.00000 0.00000 0.00000 2.15838 A42 1.92822 -0.00000 0.00000 0.00000 0.00000 1.92822 A43 2.10590 -0.00000 0.00000 -0.00000 -0.00000 2.10590 A44 2.24879 0.00000 0.00000 0.00000 0.00000 2.24880 A45 1.98955 0.00000 0.00000 -0.00000 -0.00000 1.98955 A46 2.08860 -0.00000 0.00000 0.00000 0.00000 2.08861 A47 2.20493 0.00000 0.00000 0.00000 0.00000 2.20493 A48 2.11548 0.00000 0.00000 0.00000 0.00000 2.11548 A49 2.09345 -0.00000 0.00000 0.00000 0.00000 2.09345 A50 2.07426 0.00000 0.00000 -0.00000 -0.00000 2.07426 A51 2.10897 0.00000 0.00000 0.00000 0.00000 2.10897 A52 2.09847 0.00000 0.00000 0.00000 0.00000 2.09847 A53 2.07560 -0.00000 0.00000 -0.00000 -0.00000 2.07560 A54 2.09063 -0.00000 0.00000 0.00000 0.00000 2.09063 A55 2.09951 0.00000 0.00000 0.00000 0.00000 2.09951 A56 2.09301 -0.00000 0.00000 -0.00000 -0.00000 2.09301 A57 2.09417 0.00000 0.00000 -0.00000 -0.00000 2.09417 A58 2.09597 0.00000 0.00000 0.00000 0.00000 2.09597 A59 2.09304 -0.00000 0.00000 -0.00000 -0.00000 2.09304 A60 2.09057 -0.00000 0.00000 0.00000 0.00000 2.09057 A61 2.09303 -0.00000 0.00000 0.00000 0.00000 2.09303 A62 2.09958 0.00000 0.00000 -0.00000 -0.00000 2.09958 A63 2.10886 0.00000 0.00000 0.00000 0.00000 2.10886 A64 2.08274 0.00000 0.00000 0.00000 0.00000 2.08274 A65 2.09156 -0.00000 0.00000 -0.00000 -0.00000 2.09156 A66 2.09976 0.00000 0.00000 0.00000 0.00000 2.09976 A67 2.14152 -0.00000 0.00000 -0.00000 -0.00000 2.14152 A68 2.04182 0.00000 0.00000 0.00000 0.00000 2.04182 A69 2.09510 -0.00000 0.00000 0.00000 0.00000 2.09510 A70 2.08655 -0.00000 0.00000 0.00000 0.00000 2.08655 A71 2.10154 0.00000 0.00000 -0.00000 -0.00000 2.10154 A72 2.07013 0.00000 0.00000 -0.00000 -0.00000 2.07013 A73 2.07623 0.00000 0.00000 0.00000 0.00000 2.07623 A74 2.13682 -0.00000 0.00000 -0.00000 -0.00000 2.13682 A75 2.06226 -0.00000 0.00000 0.00000 0.00000 2.06226 A76 2.10090 0.00000 0.00000 0.00000 0.00000 2.10090 A77 2.12003 0.00000 0.00000 -0.00000 -0.00000 2.12003 A78 2.08259 -0.00000 0.00000 -0.00000 -0.00000 2.08259 A79 2.11945 -0.00000 0.00000 -0.00000 -0.00000 2.11945 A80 2.08114 0.00000 0.00000 0.00000 0.00000 2.08114 A81 2.08334 -0.00000 0.00000 -0.00000 -0.00000 2.08334 A82 2.05206 0.00000 0.00000 0.00000 0.00000 2.05206 A83 2.14778 0.00000 0.00000 -0.00000 -0.00000 2.14778 A84 3.14103 -0.00000 0.00000 -0.00000 -0.00000 3.14103 A85 3.14245 0.00000 0.00000 0.00000 0.00000 3.14245 D1 0.00082 -0.00000 0.00000 -0.00000 -0.00000 0.00082 D2 3.11687 -0.00000 0.00000 -0.00000 -0.00000 3.11686 D3 0.00676 0.00000 0.00000 0.00000 0.00000 0.00676 D4 -3.11186 0.00000 0.00000 -0.00000 -0.00000 -3.11186 D5 1.27052 0.00000 0.00000 0.00000 0.00000 1.27053 D6 -0.83348 -0.00000 0.00000 0.00000 0.00000 -0.83348 D7 -2.93207 0.00000 0.00000 0.00000 0.00000 -2.93206 D8 0.00187 -0.00000 0.00000 0.00000 0.00000 0.00187 D9 3.11518 -0.00000 0.00000 -0.00000 -0.00000 3.11518 D10 -0.00285 0.00000 0.00000 -0.00000 -0.00000 -0.00285 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-0.00000 0.00000 0.00000 0.00000 0.00106 D121 3.13882 -0.00000 0.00000 0.00000 0.00000 3.13882 D122 -0.00061 0.00000 0.00000 0.00000 0.00000 -0.00061 D123 -0.00349 -0.00000 0.00000 0.00000 0.00000 -0.00349 D124 3.14026 0.00000 0.00000 0.00000 0.00000 3.14026 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000146 0.000006 NO RMS Displacement 0.000025 0.000004 NO Predicted change in Energy=-1.336843D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965005 7.977806 6.696180 2 9 0 -2.000555 10.814038 2.790447 3 9 0 2.384583 9.355866 -0.047437 4 8 0 1.084285 8.430113 4.473324 5 7 0 1.112237 11.209732 5.093613 6 7 0 2.117103 10.937283 5.953600 7 7 0 2.694616 12.634656 4.573017 8 7 0 -0.488043 7.380434 6.491701 9 7 0 3.764726 4.202468 11.976112 10 6 0 3.038856 11.816496 5.601011 11 6 0 1.474436 12.219233 4.280167 12 6 0 -0.110568 10.438706 5.111380 13 6 0 -0.054000 9.196429 4.179093 14 6 0 -1.351653 8.342121 4.377334 15 6 0 -1.365909 7.116382 3.454371 16 6 0 -1.473551 7.894175 5.808174 17 6 0 -2.183210 7.277919 8.052647 18 6 0 -0.863214 7.031637 7.771604 19 6 0 2.980870 4.684905 11.265098 20 6 0 0.124511 6.436285 8.682370 21 6 0 -0.109851 6.366544 10.063972 22 6 0 0.820452 5.791083 10.913777 23 6 0 2.016714 5.277022 10.391876 24 6 0 2.266439 5.348612 9.014414 25 6 0 1.326456 5.923457 8.173225 26 6 0 0.067771 9.647530 2.727444 27 6 0 1.184452 9.289980 1.969982 28 6 0 1.297006 9.716442 0.655295 29 6 0 0.330560 10.498854 0.042110 30 6 0 -0.788115 10.862853 0.785095 31 6 0 -0.898402 10.436320 2.098820 32 1 0 3.991811 11.872388 6.110093 33 1 0 0.826407 12.616653 3.511514 34 1 0 0.907645 7.989451 5.327673 35 1 0 -2.211413 8.975234 4.141370 36 1 0 -2.733405 7.070021 8.959112 37 1 0 -1.019852 6.780919 10.485375 38 1 0 0.631552 5.744480 11.980847 39 1 0 3.191784 4.951561 8.610892 40 1 0 1.515280 5.972394 7.106726 41 1 0 1.959302 8.679497 2.416373 42 1 0 0.452545 10.813412 -0.988220 43 1 0 -1.576572 11.472910 0.358251 44 1 0 -0.940308 11.089432 4.830615 45 1 0 -0.256498 10.114582 6.143205 46 1 0 -0.483928 6.497378 3.634080 47 1 0 -2.259255 6.513446 3.636414 48 1 0 -1.368449 7.423871 2.405823 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.922309 0.000000 3 F 8.717426 5.423033 0.000000 4 O 4.641381 4.246342 4.794276 0.000000 5 N 5.444030 3.892381 5.611246 2.848126 0.000000 6 N 5.927711 5.193827 6.211672 3.089309 1.350393 7 N 7.630556 5.341988 5.674080 4.503475 2.192111 8 N 2.556170 5.270352 7.410441 2.765481 4.379391 9 N 9.349874 12.701487 13.154013 9.019399 10.173801 10 C 7.209804 5.856608 6.195784 4.069351 2.082660 11 C 6.598141 4.033535 5.268339 3.814048 1.346097 12 C 4.088451 3.016564 5.831957 2.422651 1.445700 13 C 4.036672 2.886880 4.882178 1.403391 2.499968 14 C 2.848276 3.008265 5.879263 2.439416 3.847987 15 C 3.715976 3.810018 5.598584 2.961015 5.058047 16 C 1.737810 4.232022 7.163094 2.934549 4.264951 17 C 1.714949 6.342575 9.528587 4.981529 5.922416 18 C 2.543481 6.357045 8.779956 4.077638 5.341396 19 C 8.189727 11.584497 12.253444 7.984472 9.173460 20 C 3.983259 7.641687 9.478471 4.755269 6.053145 21 C 4.700010 8.732648 10.835075 6.077797 7.046590 22 C 6.074502 9.958748 11.631956 6.965165 7.957462 23 C 6.765348 10.226374 11.213900 6.770573 8.005417 24 C 6.297212 9.317504 9.909046 5.613789 7.145459 25 C 4.981832 7.997568 8.971085 4.475627 6.121650 26 C 5.266552 2.375434 3.626658 2.358708 3.021613 27 C 6.424697 3.624940 2.348326 2.648798 3.667116 28 C 7.594727 4.078909 1.344125 4.034506 4.686440 29 C 7.841752 3.617567 2.352329 4.948076 5.160819 30 C 6.928439 2.343892 3.609727 4.798661 4.721757 31 C 5.608106 1.354903 4.068389 3.687029 3.689122 32 H 7.994283 6.931710 6.843335 4.793952 3.124786 33 H 6.784969 3.429442 5.072157 4.303336 2.136391 34 H 4.107355 4.782619 5.739360 0.977393 3.235251 35 H 2.844260 2.291431 6.230102 3.356930 4.116600 36 H 2.449199 7.253080 10.608337 6.045403 6.846039 37 H 4.424270 8.742983 11.364887 6.579665 7.295977 38 H 6.771312 10.820899 12.680491 7.986268 8.805340 39 H 7.122523 9.757387 9.747622 5.801839 7.473985 40 H 4.925767 7.377864 7.961509 3.627802 5.625369 41 H 6.561853 4.514052 2.590116 2.249199 3.779844 42 H 8.875264 4.505112 2.596591 5.992302 6.130332 43 H 7.369725 2.555280 4.509679 5.768241 5.451846 44 H 4.154750 2.315654 6.152686 3.361341 2.072820 45 H 3.493938 3.843430 6.773109 2.724635 2.043143 46 H 4.209972 4.652464 5.472922 2.626612 5.185003 47 H 3.464766 4.390635 6.573838 3.943767 5.962004 48 H 4.611182 3.469975 4.882247 3.361992 5.264101 6 7 8 9 10 6 N 0.000000 7 N 2.262875 0.000000 8 N 4.441567 6.435644 0.000000 9 N 9.183847 11.271768 7.633104 0.000000 10 C 1.321727 1.358182 5.736810 9.957019 0.000000 11 C 2.203814 1.321808 5.670642 11.346433 2.086681 12 C 2.433194 3.602928 3.376507 10.051523 3.472307 13 C 3.300475 4.419442 2.972270 10.015779 4.295621 14 C 4.609962 5.902240 2.478147 10.052636 5.731076 15 C 5.742544 6.941944 3.172656 10.365056 6.789779 16 C 4.708976 6.432059 1.304747 8.894476 5.982418 17 C 6.024089 8.037142 2.306654 7.760794 7.340244 18 C 5.238463 7.367695 1.378609 6.862938 6.544654 19 C 8.249263 10.395405 6.487261 1.163064 9.107405 20 C 5.628107 7.868419 2.462858 5.393500 6.850901 21 C 6.538053 8.792318 3.732576 4.832375 7.715851 22 C 7.264162 9.515894 4.877802 3.510128 8.333811 23 C 7.193534 9.404970 5.090139 2.592299 8.170795 24 C 6.373706 8.543757 4.252006 3.511434 7.354011 25 C 5.539884 7.737801 2.871013 4.834140 6.654060 26 C 4.033771 4.385131 4.429253 11.351389 4.667885 27 C 4.410518 4.499250 5.185513 11.517953 4.796506 28 C 5.498641 5.081125 6.535057 12.831775 5.648396 29 C 6.191096 5.538910 7.210539 13.923303 6.322375 30 C 5.929526 5.442155 6.691983 13.795940 6.224804 31 C 4.919712 4.885090 5.366957 12.576429 5.447222 32 H 2.100819 2.150900 6.355499 9.658646 1.081856 33 H 3.232641 2.148794 6.166626 12.291528 3.146614 34 H 3.247198 5.033955 1.916718 8.167367 4.388969 35 H 5.086243 6.135699 3.322265 10.948822 6.145620 36 H 6.893203 8.925604 3.350541 7.716919 8.192976 37 H 6.903103 9.111503 4.073288 5.635857 8.104761 38 H 8.093193 10.325052 5.836143 3.492077 9.130542 39 H 6.636641 8.693765 4.891986 3.494869 7.497339 40 H 5.132448 7.224698 2.524706 5.648324 6.224307 41 H 4.199342 4.564546 4.928018 10.709433 4.598708 42 H 7.139676 6.266672 8.283675 14.924779 7.149346 43 H 6.725925 6.112034 7.453352 14.709300 6.993337 44 H 3.260676 3.958124 4.089060 10.982976 4.117751 45 H 2.519280 4.186327 2.765977 9.227467 3.748312 46 H 5.644315 6.975021 2.990954 9.638837 6.676215 47 H 6.640196 7.930150 3.470090 10.544171 7.749320 48 H 6.089324 6.953956 4.179881 11.327726 6.994906 11 12 13 14 15 11 C 0.000000 12 C 2.524566 0.000000 13 C 3.388757 1.554224 0.000000 14 C 4.798773 2.544560 1.566220 0.000000 15 C 5.898185 3.919107 2.563772 1.534438 0.000000 16 C 5.452665 2.969491 2.522875 1.504267 2.481317 17 C 7.212945 4.789308 4.818573 3.915603 4.673138 18 C 6.675769 4.387639 4.271684 3.671105 4.347227 19 C 10.383868 8.973932 8.931727 8.921170 9.263585 20 C 7.392170 5.369041 5.284862 4.934026 5.478673 21 C 8.379519 6.411760 6.530174 6.146774 6.769546 22 C 9.260324 7.492330 7.597172 7.345130 7.885387 23 C 9.265061 7.684526 7.632056 7.544233 7.934378 24 C 8.381277 6.840533 6.600793 6.599560 6.872629 25 C 7.403689 5.641578 5.345194 5.237461 5.562327 26 C 3.317124 2.518118 1.524993 2.537911 2.998429 27 C 3.741867 3.586786 2.534302 3.622928 3.665008 28 C 4.408530 4.728597 3.809564 4.770506 4.656851 29 C 4.714794 5.088783 4.354173 5.125963 5.095356 30 C 4.378861 4.399513 3.851638 4.424460 4.636263 31 C 3.683396 3.113873 2.564737 3.127735 3.616362 32 H 3.131471 4.458967 5.220929 6.634595 7.640525 33 H 1.081069 2.860236 3.594260 4.874958 5.921360 34 H 4.394267 2.661276 1.923745 2.476277 3.072549 35 H 4.912054 2.737922 2.169051 1.093480 2.154570 36 H 8.130980 5.747378 5.877875 4.951785 5.672245 37 H 8.619823 6.563994 6.821786 6.313130 7.047503 38 H 10.096205 8.353207 8.558814 8.276125 8.864127 39 H 8.632701 7.298004 6.942252 7.075431 7.214480 40 H 6.856684 5.154874 4.629048 4.613512 4.790580 41 H 4.029709 3.826518 2.725396 3.862850 3.818088 42 H 5.547657 6.136989 5.438046 6.176697 6.058996 43 H 5.024647 5.080452 4.701002 5.099554 5.348801 44 H 2.722211 1.091211 2.189402 2.814674 4.226146 45 H 3.301000 1.091335 2.177555 2.731169 4.177298 46 H 6.082125 4.225622 2.786890 2.169896 1.092406 47 H 6.849151 4.711693 3.515118 2.171809 1.093040 48 H 5.881382 4.241643 2.830941 2.174930 1.092708 16 17 18 19 20 16 C 0.000000 17 C 2.433321 0.000000 18 C 2.229695 1.371871 0.000000 19 C 7.740756 6.611451 5.699880 0.000000 20 C 3.597256 2.535839 1.469538 4.230437 0.000000 21 C 4.722833 3.029002 2.502970 3.717952 1.403073 22 C 5.979351 4.406669 3.774515 2.452440 2.424829 23 C 6.327856 5.207201 4.270654 1.429236 2.801202 24 C 5.545033 4.944350 3.764556 2.452855 2.425106 25 C 4.161398 3.763889 2.486768 3.718975 1.402459 26 C 3.865336 6.248181 5.757880 10.295889 6.765830 27 C 4.872881 7.237980 6.553767 10.527726 7.370428 28 C 6.127708 8.531068 7.906743 11.862533 8.750320 29 C 6.579259 8.992339 8.555218 12.914395 9.549922 30 C 5.874878 8.222856 7.968385 12.735884 9.099140 31 C 4.533497 6.861070 6.616160 11.495571 7.771085 32 H 6.766647 7.938108 7.054414 8.902584 7.150094 33 H 5.732909 7.627698 7.224651 11.299221 8.088718 34 H 2.431060 4.181525 3.166409 7.104315 3.778837 35 H 2.119283 4.263773 4.332875 9.803786 5.702936 36 H 3.492116 1.080562 2.215686 6.607517 2.940390 37 H 4.829223 2.742002 2.729826 4.583341 2.163138 38 H 6.866916 5.070017 4.648529 2.674751 3.408171 39 H 6.187048 5.883379 4.634019 2.675892 3.408471 40 H 3.783199 4.034600 2.687246 4.593216 2.152228 41 H 4.889327 7.133892 6.273797 9.762187 6.903707 42 H 7.643478 10.059036 9.631592 13.931792 10.620130 43 H 6.520707 8.784628 8.671308 13.631089 9.876853 44 H 3.383731 5.143339 5.012091 9.889195 6.133648 45 H 2.554147 3.924901 3.538974 8.136076 4.485800 46 H 2.767143 4.797973 4.189080 8.574516 5.085191 47 H 2.690778 4.482557 4.395139 9.433944 5.581216 48 H 3.436310 5.707168 5.403769 10.242327 6.526814 21 22 23 24 25 21 C 0.000000 22 C 1.385203 0.000000 23 C 2.411816 1.402741 0.000000 24 C 2.790074 2.427806 1.401745 0.000000 25 C 2.415414 2.790016 2.411793 1.386223 0.000000 26 C 8.038723 9.080461 9.035665 7.927221 6.716364 27 C 8.702550 9.610736 9.366152 8.144268 7.059311 28 C 10.085845 10.994181 10.725085 9.481171 8.420623 29 C 10.849316 11.857329 11.714448 10.524963 9.383022 30 C 10.333170 11.441178 11.461187 10.366236 9.135289 31 C 8.979339 10.111189 10.192695 9.150214 7.887605 32 H 7.922823 8.373481 8.107622 7.346540 6.837428 33 H 9.103579 10.068860 10.130469 9.229303 8.171932 34 H 5.108977 6.003747 5.850936 4.734174 3.541313 35 H 6.804340 8.074436 8.403728 7.546529 6.171362 36 H 2.932342 4.252798 5.275536 5.288170 4.291234 37 H 1.085076 2.133078 3.389864 3.874911 3.403885 38 H 2.147335 1.084662 2.159171 3.410175 3.874649 39 H 3.874843 3.410468 2.158384 1.084778 2.148391 40 H 3.397309 3.874183 3.395171 2.143039 1.084191 41 H 8.253297 9.046866 8.671146 7.397518 6.413860 42 H 11.926520 12.923494 12.751660 11.541531 10.421491 43 H 11.064686 12.224894 12.327788 11.278516 10.014880 44 H 7.098124 8.256976 8.570631 7.793870 6.557329 45 H 5.426022 6.527697 6.827935 6.109299 4.918563 46 H 6.442093 7.429284 7.308234 6.150787 4.920439 47 H 6.779013 7.935139 8.090051 7.124720 5.812751 48 H 7.832577 8.935467 8.935622 7.822569 6.540389 26 27 28 29 30 26 C 0.000000 27 C 1.395910 0.000000 28 C 2.410304 1.386701 0.000000 29 C 2.829280 2.430473 1.386428 0.000000 30 C 2.445868 2.787276 2.383030 1.391386 0.000000 31 C 1.396727 2.380961 2.724299 2.396730 1.385629 32 H 5.638298 5.629442 6.454835 7.218848 7.226510 33 H 3.163224 3.683921 4.097642 4.094838 3.621582 34 H 3.196218 3.611384 4.996521 5.879397 5.636228 35 H 2.765113 4.043005 5.001111 5.058357 4.105297 36 H 7.302317 8.314190 9.602142 10.032831 9.218692 37 H 8.341815 9.146926 10.517395 11.167293 10.526696 38 H 10.058683 10.634551 12.020293 12.854108 12.391854 39 H 8.150248 8.182478 9.464977 10.601089 10.584236 40 H 5.897459 6.123885 7.462339 8.473559 8.317767 41 H 2.147496 1.082750 2.148322 3.405875 3.869937 42 H 3.913246 3.406977 2.148860 1.084163 2.164793 43 H 3.413056 3.871190 3.380956 2.164689 1.084449 44 H 2.742013 3.991974 4.931934 4.989355 4.054717 45 H 3.462761 4.491336 5.717433 6.141307 5.436162 46 H 3.324126 3.653948 4.733631 5.438515 5.221744 47 H 4.007962 4.727076 5.638550 5.958996 5.404777 48 H 2.666613 3.192118 3.927452 4.234298 3.845795 31 32 33 34 35 31 C 0.000000 32 H 6.485891 0.000000 33 H 3.118416 4.162490 0.000000 34 H 4.435591 5.020106 4.971523 0.000000 35 H 2.833863 7.123858 4.783827 3.479598 0.000000 36 H 7.858932 8.741177 8.550656 5.223978 5.207010 37 H 9.149372 8.377525 9.278966 5.637169 6.817715 38 H 11.045749 9.127341 10.908452 7.027150 8.943020 39 H 9.445595 7.402154 9.505383 5.022508 8.084621 40 H 7.129630 6.475834 7.585926 2.757312 5.630153 41 H 3.369531 5.288593 4.240753 3.171406 4.523045 42 H 3.390734 8.002117 4.862002 6.933425 6.065334 43 H 2.136356 8.015620 4.126200 6.557514 4.577489 44 H 2.809095 5.155180 2.682109 3.643060 2.561367 45 H 4.107627 4.597729 3.789306 2.556659 3.021117 46 H 4.247831 7.419812 6.259195 2.651606 3.062893 47 H 4.427760 8.597277 6.840032 3.881779 2.513497 48 H 3.064317 7.889443 5.744991 3.746691 2.475770 36 37 38 39 40 36 H 0.000000 37 H 2.312860 0.000000 38 H 4.712841 2.457188 0.000000 39 H 6.302142 4.959649 4.305822 0.000000 40 H 4.763133 4.300683 4.958827 2.472909 0.000000 41 H 8.210928 8.808447 10.092393 7.334070 5.433689 42 H 11.095615 12.250402 13.925617 11.576169 9.491734 43 H 9.731316 11.175123 13.144408 11.548649 9.238893 44 H 6.034514 7.109566 9.064495 8.308919 6.115119 45 H 4.830502 5.527247 7.346053 6.681087 4.607092 46 H 5.808962 6.878071 8.454565 6.377231 4.041252 47 H 5.372682 6.965338 8.864403 7.543126 5.155863 48 H 6.703277 8.112588 9.924789 8.087702 5.702734 41 42 43 44 45 41 H 0.000000 42 H 4.291289 0.000000 43 H 4.953930 2.522942 0.000000 44 H 4.477062 5.989580 4.533644 0.000000 45 H 4.567112 7.200578 6.087146 1.772236 0.000000 46 H 3.494828 6.393026 6.056471 4.767278 4.408128 47 H 4.896580 6.872467 5.984036 4.909724 4.823196 48 H 3.556773 5.130744 4.542089 4.415797 4.737550 46 47 48 46 H 0.000000 47 H 1.775401 0.000000 48 H 1.774650 1.771091 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2295882 0.0722157 0.0655256 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2350658444 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-53453.chk" B after Tr= -0.000024 -0.000005 0.000009 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40649283. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 726. Iteration 1 A*A^-1 deviation from orthogonality is 3.24D-15 for 1350 735. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 726. Iteration 1 A^-1*A deviation from orthogonality is 2.21D-15 for 3329 1965. Error on total polarization charges = 0.00935 SCF Done: E(RAPF) = -1794.20712089 A.U. after 4 cycles NFock= 4 Conv=0.34D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000088 0.000000222 0.000000068 2 9 0.000000222 0.000000813 0.000000460 3 9 -0.000000044 0.000000716 0.000000085 4 8 0.000000017 0.000000076 -0.000000309 5 7 0.000000228 0.000000048 0.000000328 6 7 0.000000543 -0.000000403 0.000000539 7 7 0.000000361 -0.000000198 0.000000651 8 7 -0.000000216 0.000000005 -0.000000286 9 7 -0.000000494 -0.000001623 -0.000000916 10 6 0.000000497 -0.000000459 0.000000469 11 6 0.000000590 0.000000108 0.000000712 12 6 0.000000329 -0.000000001 0.000000302 13 6 0.000000125 0.000000476 0.000000160 14 6 -0.000000041 0.000000282 0.000000025 15 6 -0.000000256 0.000000602 -0.000000158 16 6 0.000000009 0.000000151 -0.000000106 17 6 -0.000000132 -0.000000024 -0.000000260 18 6 -0.000000174 -0.000000337 -0.000000021 19 6 -0.000000375 -0.000001425 -0.000000740 20 6 -0.000000193 -0.000000531 -0.000000356 21 6 -0.000000182 -0.000000744 -0.000000472 22 6 -0.000000107 -0.000001086 -0.000000576 23 6 -0.000000407 -0.000001090 -0.000000584 24 6 -0.000000455 -0.000000879 -0.000000621 25 6 -0.000000259 -0.000000668 -0.000000433 26 6 0.000000156 0.000000506 0.000000236 27 6 0.000000083 0.000000476 0.000000073 28 6 -0.000000032 0.000000730 0.000000216 29 6 0.000000199 0.000000979 0.000000350 30 6 0.000000243 0.000000981 0.000000431 31 6 0.000000088 0.000000834 0.000000302 32 1 0.000000488 -0.000000628 0.000000498 33 1 0.000000543 0.000000272 0.000000750 34 1 -0.000000128 -0.000000150 0.000000142 35 1 0.000000024 0.000000644 0.000000141 36 1 -0.000000077 -0.000000221 -0.000000156 37 1 -0.000000122 -0.000000677 -0.000000262 38 1 -0.000000214 -0.000001198 -0.000000501 39 1 -0.000000429 -0.000000988 -0.000000700 40 1 -0.000000327 -0.000000480 -0.000000512 41 1 -0.000000071 0.000000327 -0.000000000 42 1 0.000000158 0.000001124 0.000000430 43 1 0.000000271 0.000001182 0.000000587 44 1 0.000000335 0.000000297 0.000000441 45 1 0.000000211 0.000000005 0.000000373 46 1 -0.000000329 0.000000464 -0.000000344 47 1 -0.000000336 0.000000685 -0.000000297 48 1 -0.000000232 0.000000803 -0.000000158 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001623 RMS 0.000000500 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000271 RMS 0.000000047 Search for a local minimum. Step number 80 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 80 DE= -1.82D-12 DEPred=-1.34D-11 R= 1.36D-01 Trust test= 1.36D-01 RLast= 9.02D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 -1 0 0 0 -1 -1 ITU= 0 -1 0 -1 0 -1 -1 0 0 0 -1 -1 0 0 0 -1 0 -1 0 -1 ITU= 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 0 0 -1 0 0 -1 0 0 ITU= 0 0 0 0 0 0 0 1 0 0 1 1 -1 1 -1 1 -1 -1 1 0 Eigenvalues --- 0.00213 0.00265 0.00299 0.00393 0.00483 Eigenvalues --- 0.00810 0.00945 0.01278 0.01444 0.01637 Eigenvalues --- 0.01795 0.01926 0.02048 0.02067 0.02080 Eigenvalues --- 0.02129 0.02142 0.02154 0.02175 0.02186 Eigenvalues --- 0.02195 0.02202 0.02213 0.02229 0.02233 Eigenvalues --- 0.02255 0.02259 0.02280 0.02301 0.02412 Eigenvalues --- 0.02468 0.02495 0.03119 0.04585 0.04687 Eigenvalues --- 0.04894 0.05101 0.05484 0.05558 0.05583 Eigenvalues --- 0.05802 0.06059 0.06136 0.06637 0.07260 Eigenvalues --- 0.07392 0.08475 0.08608 0.09882 0.12578 Eigenvalues --- 0.15090 0.15491 0.15800 0.15931 0.15947 Eigenvalues --- 0.15995 0.16001 0.16002 0.16012 0.16017 Eigenvalues --- 0.16019 0.16118 0.16168 0.16900 0.18570 Eigenvalues --- 0.19096 0.19270 0.20723 0.21955 0.22047 Eigenvalues --- 0.22260 0.22799 0.22986 0.23358 0.23740 Eigenvalues --- 0.23966 0.24533 0.24690 0.24833 0.24968 Eigenvalues --- 0.25068 0.25162 0.25818 0.26298 0.26583 Eigenvalues --- 0.27196 0.28407 0.29388 0.29717 0.30954 Eigenvalues --- 0.32134 0.33561 0.34447 0.34492 0.34529 Eigenvalues --- 0.34637 0.34683 0.34813 0.34932 0.35349 Eigenvalues --- 0.35415 0.35442 0.35464 0.35496 0.35561 Eigenvalues --- 0.35689 0.35973 0.36026 0.36436 0.36975 Eigenvalues --- 0.39447 0.40851 0.41150 0.42039 0.42328 Eigenvalues --- 0.42884 0.44106 0.45337 0.45616 0.46537 Eigenvalues --- 0.46750 0.46818 0.47101 0.47355 0.47536 Eigenvalues --- 0.47933 0.48382 0.49127 0.51335 0.51414 Eigenvalues --- 0.52472 0.53768 0.54059 0.56138 0.59206 Eigenvalues --- 0.64371 0.67631 1.26490 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 80 79 78 77 76 75 74 73 72 71 RFO step: Lambda=-3.48708919D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.13268179D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002722 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28399 0.00000 0.00000 0.00000 0.00000 3.28399 R2 3.24078 -0.00000 0.00000 0.00000 0.00000 3.24078 R3 2.56039 0.00000 0.00000 0.00000 0.00000 2.56040 R4 2.54003 -0.00000 0.00000 0.00000 0.00000 2.54003 R5 2.65202 0.00000 0.00000 0.00000 0.00000 2.65202 R6 1.84701 0.00000 0.00000 0.00000 0.00000 1.84701 R7 2.55187 0.00000 0.00000 0.00000 0.00000 2.55187 R8 2.54375 -0.00000 0.00000 -0.00000 -0.00000 2.54375 R9 2.73198 -0.00000 0.00000 -0.00000 -0.00000 2.73198 R10 2.49770 -0.00000 0.00000 -0.00000 -0.00000 2.49770 R11 2.56659 0.00000 0.00000 0.00000 0.00000 2.56659 R12 2.49786 -0.00000 0.00000 -0.00000 -0.00000 2.49785 R13 2.46561 -0.00000 0.00000 -0.00000 -0.00000 2.46561 R14 2.60519 0.00000 0.00000 -0.00000 -0.00000 2.60519 R15 2.19787 -0.00000 0.00000 -0.00000 -0.00000 2.19787 R16 2.04441 -0.00000 0.00000 -0.00000 -0.00000 2.04441 R17 2.04293 -0.00000 0.00000 0.00000 0.00000 2.04293 R18 2.93706 -0.00000 0.00000 -0.00000 -0.00000 2.93706 R19 2.06209 0.00000 0.00000 0.00000 0.00000 2.06209 R20 2.06233 0.00000 0.00000 0.00000 0.00000 2.06233 R21 2.95973 0.00000 0.00000 0.00000 0.00000 2.95973 R22 2.88182 0.00000 0.00000 -0.00000 -0.00000 2.88182 R23 2.89967 -0.00000 0.00000 -0.00000 -0.00000 2.89967 R24 2.84265 -0.00000 0.00000 -0.00000 -0.00000 2.84265 R25 2.06638 0.00000 0.00000 0.00000 0.00000 2.06638 R26 2.06435 -0.00000 0.00000 -0.00000 -0.00000 2.06435 R27 2.06555 0.00000 0.00000 0.00000 0.00000 2.06555 R28 2.06492 0.00000 0.00000 0.00000 0.00000 2.06492 R29 2.59246 -0.00000 0.00000 -0.00000 -0.00000 2.59246 R30 2.04197 0.00000 0.00000 0.00000 0.00000 2.04197 R31 2.77702 -0.00000 0.00000 -0.00000 -0.00000 2.77702 R32 2.70086 -0.00000 0.00000 0.00000 0.00000 2.70086 R33 2.65142 -0.00000 0.00000 -0.00000 -0.00000 2.65142 R34 2.65026 -0.00000 0.00000 0.00000 0.00000 2.65026 R35 2.61765 -0.00000 0.00000 0.00000 0.00000 2.61765 R36 2.05050 0.00000 0.00000 0.00000 0.00000 2.05050 R37 2.65080 -0.00000 0.00000 -0.00000 -0.00000 2.65080 R38 2.04971 0.00000 0.00000 0.00000 0.00000 2.04971 R39 2.64891 -0.00000 0.00000 0.00000 0.00000 2.64891 R40 2.61958 -0.00000 0.00000 -0.00000 -0.00000 2.61958 R41 2.04993 -0.00000 0.00000 -0.00000 -0.00000 2.04993 R42 2.04882 0.00000 0.00000 0.00000 0.00000 2.04882 R43 2.63789 0.00000 0.00000 0.00000 0.00000 2.63789 R44 2.63943 0.00000 0.00000 0.00000 0.00000 2.63943 R45 2.62049 -0.00000 0.00000 -0.00000 -0.00000 2.62049 R46 2.04610 -0.00000 0.00000 -0.00000 -0.00000 2.04610 R47 2.61997 -0.00000 0.00000 -0.00000 -0.00000 2.61997 R48 2.62934 -0.00000 0.00000 -0.00000 -0.00000 2.62934 R49 2.04877 -0.00000 0.00000 -0.00000 -0.00000 2.04877 R50 2.61846 -0.00000 0.00000 0.00000 0.00000 2.61846 R51 2.04931 0.00000 0.00000 0.00000 0.00000 2.04931 A1 1.56409 0.00000 0.00000 -0.00000 -0.00000 1.56409 A2 1.85758 -0.00000 0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000158 0.000006 NO RMS Displacement 0.000027 0.000004 NO Predicted change in Energy=-1.501242D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965002 7.977807 6.696178 2 9 0 -2.000555 10.814031 2.790447 3 9 0 2.384596 9.355881 -0.047430 4 8 0 1.084289 8.430108 4.473324 5 7 0 1.112230 11.209734 5.093614 6 7 0 2.117112 10.937279 5.953579 7 7 0 2.694584 12.634688 4.573023 8 7 0 -0.488043 7.380426 6.491698 9 7 0 3.764718 4.202456 11.976112 10 6 0 3.038850 11.816509 5.600994 11 6 0 1.474404 12.219258 4.280183 12 6 0 -0.110569 10.438698 5.111384 13 6 0 -0.053996 9.196425 4.179093 14 6 0 -1.351649 8.342113 4.377330 15 6 0 -1.365899 7.116374 3.454368 16 6 0 -1.473549 7.894168 5.808170 17 6 0 -2.183208 7.277923 8.052647 18 6 0 -0.863213 7.031636 7.771602 19 6 0 2.980863 4.684895 11.265098 20 6 0 0.124511 6.436283 8.682369 21 6 0 -0.109832 6.366584 10.063976 22 6 0 0.820469 5.791121 10.913782 23 6 0 2.016709 5.277015 10.391876 24 6 0 2.266415 5.348563 9.014408 25 6 0 1.326434 5.923411 8.173219 26 6 0 0.067776 9.647530 2.727446 27 6 0 1.184460 9.289985 1.969986 28 6 0 1.297016 9.716452 0.655300 29 6 0 0.330568 10.498861 0.042115 30 6 0 -0.788110 10.862854 0.785098 31 6 0 -0.898398 10.436318 2.098822 32 1 0 3.991813 11.872401 6.110061 33 1 0 0.826358 12.616687 3.511549 34 1 0 0.907649 7.989444 5.327673 35 1 0 -2.211409 8.975224 4.141364 36 1 0 -2.733401 7.070027 8.959114 37 1 0 -1.019815 6.780997 10.485382 38 1 0 0.631584 5.744551 11.980856 39 1 0 3.191744 4.951478 8.610883 40 1 0 1.515243 5.972316 7.106716 41 1 0 1.959311 8.679505 2.416377 42 1 0 0.452555 10.813421 -0.988215 43 1 0 -1.576568 11.472908 0.358253 44 1 0 -0.940314 11.089419 4.830621 45 1 0 -0.256495 10.114572 6.143208 46 1 0 -0.483917 6.497373 3.634079 47 1 0 -2.259244 6.513437 3.636407 48 1 0 -1.368436 7.423864 2.405819 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.922302 0.000000 3 F 8.717427 5.423033 0.000000 4 O 4.641381 4.246342 4.794275 0.000000 5 N 5.444023 3.892375 5.611241 2.848133 0.000000 6 N 5.927716 5.193821 6.211641 3.089302 1.350393 7 N 7.630546 5.341975 5.674086 4.503496 2.192111 8 N 2.556170 5.270350 7.410443 2.765482 4.379396 9 N 9.349873 12.701485 13.154015 9.019400 10.173811 10 C 7.209806 5.856597 6.195759 4.069356 2.082660 11 C 6.598126 4.033524 5.268359 3.814073 1.346097 12 C 4.088440 3.016566 5.831955 2.422651 1.445700 13 C 4.036669 2.886880 4.882178 1.403391 2.499969 14 C 2.848277 3.008264 5.879265 2.439416 3.847988 15 C 3.715983 3.810019 5.598589 2.961012 5.058048 16 C 1.737811 4.232019 7.163096 2.934549 4.264952 17 C 1.714949 6.342568 9.528588 4.981528 5.922409 18 C 2.543481 6.357041 8.779957 4.077638 5.341395 19 C 8.189726 11.584495 12.253446 7.984473 9.173469 20 C 3.983259 7.641684 9.478472 4.755268 6.053147 21 C 4.700011 8.732631 10.835064 6.077783 7.046562 22 C 6.074502 9.958734 11.631947 6.965153 7.957440 23 C 6.765346 10.226371 11.213902 6.770573 8.005424 24 C 6.297210 9.317514 9.909060 5.613803 7.145495 25 C 4.981830 7.997578 8.971100 4.475644 6.121688 26 C 5.266550 2.375434 3.626658 2.358708 3.021609 27 C 6.424698 3.624940 2.348326 2.648797 3.667111 28 C 7.594727 4.078909 1.344125 4.034506 4.686434 29 C 7.841750 3.617567 2.352329 4.948075 5.160812 30 C 6.928436 2.343892 3.609727 4.798661 4.721750 31 C 5.608102 1.354903 4.068389 3.687029 3.689116 32 H 7.994290 6.931699 6.843297 4.793953 3.124786 33 H 6.784945 3.429431 5.072208 4.303369 2.136391 34 H 4.107355 4.782620 5.739360 0.977393 3.235259 35 H 2.844260 2.291429 6.230101 3.356930 4.116600 36 H 2.449201 7.253074 10.608339 6.045402 6.846031 37 H 4.424271 8.742954 11.364866 6.579640 7.295923 38 H 6.771314 10.820878 12.680474 7.986250 8.805302 39 H 7.122520 9.757406 9.747648 5.801864 7.474044 40 H 4.925762 7.377887 7.961538 3.627839 5.625437 41 H 6.561855 4.514052 2.590116 2.249198 3.779842 42 H 8.875263 4.505112 2.596590 5.992302 6.130324 43 H 7.369720 2.555279 4.509679 5.768241 5.451838 44 H 4.154731 2.315656 6.152688 3.361341 2.072818 45 H 3.493930 3.843435 6.773107 2.724635 2.043144 46 H 4.209978 4.652466 5.472929 2.626608 5.185005 47 H 3.464776 4.390635 6.573842 3.943764 5.962005 48 H 4.611188 3.469977 4.882251 3.361988 5.264101 6 7 8 9 10 6 N 0.000000 7 N 2.262876 0.000000 8 N 4.441577 6.435658 0.000000 9 N 9.183863 11.271799 7.633103 0.000000 10 C 1.321727 1.358182 5.736824 9.957049 0.000000 11 C 2.203814 1.321808 5.670651 11.346452 2.086681 12 C 2.433195 3.602927 3.376504 10.051520 3.472307 13 C 3.300468 4.419449 2.972270 10.015778 4.295619 14 C 4.609962 5.902244 2.478146 10.052634 5.731078 15 C 5.742538 6.941952 3.172653 10.365051 6.789778 16 C 4.708982 6.432064 1.304747 8.894475 5.982426 17 C 6.024096 8.037137 2.306655 7.760792 7.340249 18 C 5.238473 7.367701 1.378609 6.862937 6.544666 19 C 8.249279 10.395433 6.487260 1.163064 9.107434 20 C 5.628119 7.868432 2.462858 5.393499 6.850918 21 C 6.538035 8.792294 3.732572 4.832375 7.715834 22 C 7.264148 9.515878 4.877799 3.510128 8.333801 23 C 7.193549 9.404994 5.090138 2.592299 8.170820 24 C 6.373752 8.543819 4.252008 3.511433 7.354072 25 C 5.539932 7.737860 2.871016 4.834140 6.654120 26 C 4.033754 4.385133 4.429253 11.351389 4.667872 27 C 4.410491 4.499257 5.185515 11.517954 4.796489 28 C 5.498612 5.081127 6.535058 12.831776 5.648372 29 C 6.191071 5.538904 7.210539 13.923304 6.322351 30 C 5.929507 5.442143 6.691982 13.795939 6.224783 31 C 4.919697 4.885081 5.366957 12.576428 5.447206 32 H 2.100819 2.150900 6.355516 9.658684 1.081856 33 H 3.232641 2.148794 6.166633 12.291544 3.146614 34 H 3.247197 5.033976 1.916719 8.167366 4.388980 35 H 5.086244 6.135697 3.322264 10.948821 6.145620 36 H 6.893210 8.925596 3.350540 7.716915 8.192981 37 H 6.903060 9.111446 4.073280 5.635858 8.104714 38 H 8.093162 10.325015 5.836138 3.492077 9.130511 39 H 6.636710 8.693860 4.891990 3.494868 7.497430 40 H 5.132526 7.224793 2.524713 5.648324 6.224401 41 H 4.199314 4.564561 4.928020 10.709434 4.598693 42 H 7.139649 6.266663 8.283675 14.924780 7.149320 43 H 6.725909 6.112017 7.453351 14.709299 6.993317 44 H 3.260680 3.958117 4.089053 10.982970 4.117751 45 H 2.519289 4.186327 2.765974 9.227461 3.748317 46 H 5.644307 6.975035 2.990951 9.638831 6.676215 47 H 6.640193 7.930156 3.470088 10.544166 7.749321 48 H 6.089313 6.953962 4.179878 11.327720 6.994901 11 12 13 14 15 11 C 0.000000 12 C 2.524565 0.000000 13 C 3.388768 1.554223 0.000000 14 C 4.798777 2.544559 1.566221 0.000000 15 C 5.898196 3.919106 2.563772 1.534438 0.000000 16 C 5.452666 2.969488 2.522874 1.504266 2.481318 17 C 7.212933 4.789296 4.818569 3.915603 4.673143 18 C 6.675768 4.387631 4.271682 3.671104 4.347228 19 C 10.383885 8.973928 8.931726 8.921168 9.263581 20 C 7.392175 5.369034 5.284860 4.934025 5.478672 21 C 8.379490 6.411730 6.530158 6.146769 6.769550 22 C 9.260303 7.492305 7.597159 7.345125 7.885389 23 C 9.265075 7.684522 7.632055 7.544231 7.934374 24 C 8.381325 6.840550 6.600804 6.599562 6.872620 25 C 7.403736 5.641598 5.345208 5.237463 5.562318 26 C 3.317135 2.518118 1.524993 2.537912 2.998431 27 C 3.741887 3.586785 2.534301 3.622929 3.665011 28 C 4.408546 4.728596 3.809564 4.770507 4.656855 29 C 4.714801 5.088783 4.354173 5.125964 5.095359 30 C 4.378861 4.399514 3.851638 4.424460 4.636265 31 C 3.683396 3.113874 2.564737 3.127735 3.616364 32 H 3.131471 4.458968 5.220925 6.634596 7.640522 33 H 1.081069 2.860234 3.594278 4.874964 5.921377 34 H 4.394288 2.661276 1.923746 2.476278 3.072547 35 H 4.912051 2.737924 2.169052 1.093480 2.154570 36 H 8.130965 5.747366 5.877871 4.951786 5.672251 37 H 8.619762 6.563944 6.821757 6.313121 7.047511 38 H 10.096164 8.353170 8.558794 8.276119 8.864132 39 H 8.632777 7.298037 6.942274 7.075436 7.214467 40 H 6.856765 5.154918 4.629078 4.613518 4.790563 41 H 4.029734 3.826516 2.725396 3.862852 3.818092 42 H 5.547663 6.136989 5.438046 6.176697 6.059000 43 H 5.024640 5.080453 4.701003 5.099554 5.348804 44 H 2.722201 1.091212 2.189401 2.814669 4.226143 45 H 3.300996 1.091336 2.177555 2.731171 4.177299 46 H 6.082141 4.225620 2.786890 2.169896 1.092406 47 H 6.849159 4.711692 3.515118 2.171809 1.093040 48 H 5.881393 4.241643 2.830940 2.174930 1.092708 16 17 18 19 20 16 C 0.000000 17 C 2.433321 0.000000 18 C 2.229695 1.371871 0.000000 19 C 7.740754 6.611449 5.699879 0.000000 20 C 3.597256 2.535838 1.469538 4.230436 0.000000 21 C 4.722830 3.029005 2.502969 3.717952 1.403073 22 C 5.979348 4.406671 3.774514 2.452439 2.424829 23 C 6.327855 5.207199 4.270653 1.429236 2.801201 24 C 5.545034 4.944346 3.764555 2.452855 2.425106 25 C 4.161400 3.763885 2.486768 3.718974 1.402459 26 C 3.865336 6.248178 5.757878 10.295888 6.765829 27 C 4.872882 7.237980 6.553767 10.527727 7.370428 28 C 6.127709 8.531068 7.906743 11.862534 8.750321 29 C 6.579259 8.992338 8.555217 12.914395 9.549921 30 C 5.874877 8.222853 7.968383 12.735884 9.099138 31 C 4.533496 6.861066 6.616157 11.495570 7.771082 32 H 6.766657 7.938120 7.054431 8.902621 7.150117 33 H 5.732907 7.627677 7.224645 11.299236 8.088718 34 H 2.431061 4.181524 3.166408 7.104314 3.778836 35 H 2.119283 4.263773 4.332874 9.803785 5.702936 36 H 3.492117 1.080562 2.215685 6.607513 2.940388 37 H 4.829217 2.742010 2.729825 4.583342 2.163138 38 H 6.866913 5.070021 4.648529 2.674750 3.408171 39 H 6.187050 5.883374 4.634019 2.675892 3.408471 40 H 3.783202 4.034593 2.687245 4.593216 2.152228 41 H 4.889329 7.133893 6.273799 9.762189 6.903708 42 H 7.643479 10.059035 9.631591 13.931793 10.620130 43 H 6.520705 8.784624 8.671305 13.631088 9.876851 44 H 3.383721 5.143320 5.012077 9.889188 6.133636 45 H 2.554146 3.924889 3.538964 8.136069 4.485790 46 H 2.767143 4.797978 4.189081 8.574510 5.085190 47 H 2.690779 4.482566 4.395142 9.433939 5.581217 48 H 3.436310 5.707173 5.403769 10.242323 6.526813 21 22 23 24 25 21 C 0.000000 22 C 1.385203 0.000000 23 C 2.411816 1.402741 0.000000 24 C 2.790074 2.427806 1.401745 0.000000 25 C 2.415414 2.790016 2.411793 1.386223 0.000000 26 C 8.038708 9.080448 9.035664 7.927233 6.716378 27 C 8.702537 9.610725 9.366152 8.144282 7.059326 28 C 10.085832 10.994170 10.725086 9.481185 8.420637 29 C 10.849303 11.857317 11.714448 10.524976 9.383035 30 C 10.333155 11.441165 11.461186 10.366247 9.135301 31 C 8.979324 10.111176 10.192693 9.150225 7.887617 32 H 7.922812 8.373478 8.107656 7.346611 6.837496 33 H 9.103545 10.068835 10.130479 9.229347 8.171976 34 H 5.108964 6.003736 5.850935 4.734186 3.541329 35 H 6.804334 8.074432 8.403727 7.546532 6.171366 36 H 2.932348 4.252801 5.275532 5.288162 4.291226 37 H 1.085076 2.133079 3.389864 3.874911 3.403885 38 H 2.147336 1.084662 2.159171 3.410175 3.874649 39 H 3.874844 3.410468 2.158383 1.084778 2.148391 40 H 3.397309 3.874184 3.395172 2.143039 1.084191 41 H 8.253286 9.046856 8.671148 7.397533 6.413877 42 H 11.926507 12.923482 12.751660 11.541544 10.421504 43 H 11.064670 12.224880 12.327787 11.278526 10.014891 44 H 7.098090 8.256947 8.570623 7.793883 6.557343 45 H 5.425988 6.527668 6.827927 6.109313 4.918581 46 H 6.442098 7.429286 7.308230 6.150775 4.920427 47 H 6.779026 7.935148 8.090048 7.124705 5.812735 48 H 7.832579 8.935468 8.935618 7.822561 6.540381 26 27 28 29 30 26 C 0.000000 27 C 1.395911 0.000000 28 C 2.410304 1.386701 0.000000 29 C 2.829280 2.430473 1.386428 0.000000 30 C 2.445868 2.787276 2.383030 1.391386 0.000000 31 C 1.396727 2.380961 2.724299 2.396730 1.385629 32 H 5.638280 5.629416 6.454802 7.218815 7.226484 33 H 3.163252 3.683965 4.097688 4.094871 3.621598 34 H 3.196218 3.611384 4.996521 5.879398 5.636228 35 H 2.765112 4.043005 5.001110 5.058356 4.105296 36 H 7.302314 8.314190 9.602142 10.032830 9.218689 37 H 8.341789 9.146903 10.517372 11.167268 10.526669 38 H 10.058664 10.634533 12.020275 12.854089 12.391834 39 H 8.150271 8.182503 9.465002 10.601112 10.584258 40 H 5.897487 6.123916 7.462368 8.473585 8.317791 41 H 2.147496 1.082750 2.148322 3.405875 3.869937 42 H 3.913246 3.406977 2.148860 1.084163 2.164793 43 H 3.413056 3.871190 3.380956 2.164689 1.084449 44 H 2.742014 3.991975 4.931936 4.989358 4.054721 45 H 3.462761 4.491334 5.717432 6.141308 5.436165 46 H 3.324129 3.653953 4.733636 5.438520 5.221748 47 H 4.007964 4.727080 5.638554 5.958999 5.404779 48 H 2.666615 3.192121 3.927455 4.234302 3.845799 31 32 33 34 35 31 C 0.000000 32 H 6.485872 0.000000 33 H 3.118428 4.162490 0.000000 34 H 4.435591 5.020115 4.971548 0.000000 35 H 2.833862 7.123859 4.783822 3.479600 0.000000 36 H 7.858928 8.741189 8.550630 5.223977 5.207011 37 H 9.149344 8.377484 9.278900 5.637147 6.817704 38 H 11.045728 9.127317 10.908407 7.027133 8.943014 39 H 9.445616 7.402256 9.505456 5.022529 8.084627 40 H 7.129654 6.475934 7.586003 2.757348 5.630160 41 H 3.369531 5.288568 4.240801 3.171406 4.523046 42 H 3.390734 8.002081 4.862034 6.933426 6.065332 43 H 2.136356 8.015595 4.126205 6.557514 4.577486 44 H 2.809097 5.155182 2.682094 3.643058 2.561363 45 H 4.107630 4.597736 3.789298 2.556657 3.021123 46 H 4.247834 7.419810 6.259221 2.651602 3.062893 47 H 4.427761 8.597277 6.840044 3.881777 2.513497 48 H 3.064320 7.889433 5.745013 3.746688 2.475770 36 37 38 39 40 36 H 0.000000 37 H 2.312879 0.000000 38 H 4.712848 2.457190 0.000000 39 H 6.302131 4.959649 4.305822 0.000000 40 H 4.763121 4.300682 4.958828 2.472910 0.000000 41 H 8.210929 8.808425 10.092376 7.334097 5.433722 42 H 11.095614 12.250377 13.925598 11.576192 9.491760 43 H 9.731312 11.175095 13.144387 11.548669 9.238916 44 H 6.034494 7.109511 9.064454 8.308947 6.115154 45 H 4.830490 5.527192 7.346012 6.681116 4.607134 46 H 5.808967 6.878080 8.454571 6.377214 4.041229 47 H 5.372692 6.965359 8.864418 7.543103 5.155833 48 H 6.703283 8.112592 9.924792 8.087691 5.702721 41 42 43 44 45 41 H 0.000000 42 H 4.291289 0.000000 43 H 4.953930 2.522943 0.000000 44 H 4.477062 5.989584 4.533648 0.000000 45 H 4.567109 7.200579 6.087149 1.772236 0.000000 46 H 3.494834 6.393032 6.056474 4.767274 4.408127 47 H 4.896584 6.872471 5.984037 4.909719 4.823197 48 H 3.556775 5.130748 4.542093 4.415795 4.737552 46 47 48 46 H 0.000000 47 H 1.775401 0.000000 48 H 1.774650 1.771091 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2295883 0.0722156 0.0655257 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2349129184 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-53453.chk" B after Tr= 0.000026 0.000006 -0.000010 Rot= 1.000000 -0.000000 0.000000 -0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40649283. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 735. Iteration 1 A*A^-1 deviation from orthogonality is 2.34D-15 for 1330 708. Iteration 1 A^-1*A deviation from unit magnitude is 4.33D-15 for 735. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3642 725. Error on total polarization charges = 0.00935 SCF Done: E(RAPF) = -1794.20712089 A.U. after 4 cycles NFock= 4 Conv=0.40D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000054 0.000000219 0.000000058 2 9 0.000000283 0.000000808 0.000000466 3 9 -0.000000015 0.000000689 0.000000095 4 8 -0.000000020 0.000000047 -0.000000008 5 7 0.000000335 -0.000000171 0.000000612 6 7 0.000000288 -0.000000283 0.000000387 7 7 0.000000737 -0.000000221 0.000000768 8 7 -0.000000028 -0.000000088 -0.000000212 9 7 -0.000000435 -0.000001666 -0.000000852 10 6 0.000000429 -0.000000324 0.000000403 11 6 0.000000478 0.000000045 0.000000573 12 6 0.000000308 0.000000205 0.000000328 13 6 0.000000041 0.000000209 0.000000139 14 6 -0.000000029 0.000000404 -0.000000002 15 6 -0.000000297 0.000000640 -0.000000211 16 6 -0.000000234 0.000000211 -0.000000048 17 6 -0.000000145 -0.000000096 -0.000000173 18 6 -0.000000185 -0.000000235 -0.000000211 19 6 -0.000000386 -0.000001395 -0.000000759 20 6 -0.000000208 -0.000000535 -0.000000434 21 6 -0.000000210 -0.000000781 -0.000000328 22 6 -0.000000336 -0.000001014 -0.000000470 23 6 -0.000000263 -0.000001168 -0.000000610 24 6 -0.000000320 -0.000000914 -0.000000632 25 6 -0.000000317 -0.000000571 -0.000000532 26 6 0.000000080 0.000000541 0.000000156 27 6 0.000000010 0.000000494 0.000000137 28 6 0.000000032 0.000000748 0.000000135 29 6 0.000000153 0.000000955 0.000000366 30 6 0.000000188 0.000000991 0.000000509 31 6 0.000000164 0.000000773 0.000000335 32 1 0.000000460 -0.000000648 0.000000503 33 1 0.000000497 0.000000313 0.000000683 34 1 -0.000000087 -0.000000033 -0.000000123 35 1 0.000000060 0.000000610 0.000000153 36 1 -0.000000145 -0.000000177 -0.000000203 37 1 -0.000000103 -0.000000739 -0.000000272 38 1 -0.000000233 -0.000001216 -0.000000504 39 1 -0.000000415 -0.000000962 -0.000000725 40 1 -0.000000298 -0.000000471 -0.000000472 41 1 -0.000000069 0.000000313 0.000000000 42 1 0.000000157 0.000001144 0.000000398 43 1 0.000000289 0.000001188 0.000000567 44 1 0.000000351 0.000000295 0.000000537 45 1 0.000000251 -0.000000046 0.000000274 46 1 -0.000000316 0.000000442 -0.000000333 47 1 -0.000000317 0.000000694 -0.000000301 48 1 -0.000000236 0.000000777 -0.000000166 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001666 RMS 0.000000497 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000121 RMS 0.000000031 Search for a local minimum. Step number 81 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 81 DE= -3.96D-11 DEPred=-1.50D-11 R= 2.64D+00 Trust test= 2.64D+00 RLast= 9.65D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 -1 0 0 0 -1 ITU= -1 0 -1 0 -1 0 -1 -1 0 0 0 -1 -1 0 0 0 -1 0 -1 0 ITU= -1 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 0 0 -1 0 0 -1 0 ITU= 0 0 0 0 0 0 0 0 1 0 0 1 1 -1 1 -1 1 -1 -1 1 ITU= 0 Eigenvalues --- 0.00212 0.00253 0.00307 0.00390 0.00517 Eigenvalues --- 0.00802 0.00942 0.01268 0.01448 0.01636 Eigenvalues --- 0.01795 0.01926 0.02047 0.02067 0.02080 Eigenvalues --- 0.02129 0.02142 0.02153 0.02175 0.02185 Eigenvalues --- 0.02195 0.02202 0.02213 0.02229 0.02234 Eigenvalues --- 0.02255 0.02258 0.02281 0.02299 0.02412 Eigenvalues --- 0.02466 0.02494 0.03117 0.04579 0.04693 Eigenvalues --- 0.04894 0.05097 0.05487 0.05556 0.05582 Eigenvalues --- 0.05842 0.06043 0.06139 0.06634 0.07268 Eigenvalues --- 0.07382 0.08475 0.08598 0.09879 0.12581 Eigenvalues --- 0.15100 0.15507 0.15767 0.15929 0.15947 Eigenvalues --- 0.15995 0.16001 0.16002 0.16011 0.16018 Eigenvalues --- 0.16019 0.16120 0.16175 0.16911 0.18523 Eigenvalues --- 0.19091 0.19272 0.20709 0.22002 0.22038 Eigenvalues --- 0.22129 0.22787 0.22986 0.23363 0.23751 Eigenvalues --- 0.23969 0.24504 0.24687 0.24835 0.24972 Eigenvalues --- 0.25068 0.25162 0.25819 0.26283 0.26559 Eigenvalues --- 0.27207 0.28409 0.29389 0.29747 0.30978 Eigenvalues --- 0.32117 0.33578 0.34448 0.34491 0.34528 Eigenvalues --- 0.34630 0.34684 0.34818 0.34946 0.35349 Eigenvalues --- 0.35415 0.35441 0.35464 0.35495 0.35561 Eigenvalues --- 0.35688 0.35975 0.36039 0.36438 0.36942 Eigenvalues --- 0.39450 0.40825 0.41153 0.42042 0.42324 Eigenvalues --- 0.42864 0.44026 0.45318 0.45537 0.46535 Eigenvalues --- 0.46733 0.46815 0.47040 0.47412 0.47535 Eigenvalues --- 0.47933 0.48398 0.49181 0.51234 0.51383 Eigenvalues --- 0.52357 0.53727 0.54053 0.56160 0.59228 Eigenvalues --- 0.64448 0.67622 1.26462 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 81 80 79 78 77 76 75 74 73 72 RFO step: Lambda=-1.74318085D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.12141926D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002041 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28399 -0.00000 0.00000 -0.00000 -0.00000 3.28399 R2 3.24078 -0.00000 0.00000 -0.00000 -0.00000 3.24078 R3 2.56040 -0.00000 0.00000 -0.00000 -0.00000 2.56039 R4 2.54003 0.00000 0.00000 -0.00000 -0.00000 2.54003 R5 2.65202 0.00000 0.00000 0.00000 0.00000 2.65202 R6 1.84701 -0.00000 0.00000 -0.00000 -0.00000 1.84701 R7 2.55187 -0.00000 0.00000 -0.00000 -0.00000 2.55187 R8 2.54375 0.00000 0.00000 0.00000 0.00000 2.54375 R9 2.73198 -0.00000 0.00000 0.00000 0.00000 2.73198 R10 2.49770 0.00000 0.00000 0.00000 0.00000 2.49770 R11 2.56659 -0.00000 0.00000 -0.00000 -0.00000 2.56659 R12 2.49785 0.00000 0.00000 0.00000 0.00000 2.49785 R13 2.46561 0.00000 0.00000 0.00000 0.00000 2.46561 R14 2.60519 0.00000 0.00000 0.00000 0.00000 2.60519 R15 2.19787 0.00000 0.00000 0.00000 0.00000 2.19787 R16 2.04441 -0.00000 0.00000 -0.00000 -0.00000 2.04441 R17 2.04293 0.00000 0.00000 0.00000 0.00000 2.04293 R18 2.93706 0.00000 0.00000 0.00000 0.00000 2.93706 R19 2.06209 -0.00000 0.00000 -0.00000 -0.00000 2.06209 R20 2.06233 -0.00000 0.00000 -0.00000 -0.00000 2.06233 R21 2.95973 -0.00000 0.00000 -0.00000 -0.00000 2.95973 R22 2.88182 0.00000 0.00000 0.00000 0.00000 2.88182 R23 2.89967 -0.00000 0.00000 0.00000 0.00000 2.89967 R24 2.84265 0.00000 0.00000 0.00000 0.00000 2.84265 R25 2.06638 -0.00000 0.00000 -0.00000 -0.00000 2.06638 R26 2.06435 0.00000 0.00000 0.00000 0.00000 2.06435 R27 2.06555 -0.00000 0.00000 -0.00000 -0.00000 2.06555 R28 2.06492 0.00000 0.00000 -0.00000 -0.00000 2.06492 R29 2.59246 0.00000 0.00000 0.00000 0.00000 2.59246 R30 2.04197 -0.00000 0.00000 -0.00000 -0.00000 2.04197 R31 2.77702 0.00000 0.00000 0.00000 0.00000 2.77702 R32 2.70086 0.00000 0.00000 -0.00000 -0.00000 2.70086 R33 2.65142 0.00000 0.00000 0.00000 0.00000 2.65142 R34 2.65026 0.00000 0.00000 0.00000 0.00000 2.65026 R35 2.61765 -0.00000 0.00000 -0.00000 -0.00000 2.61765 R36 2.05050 -0.00000 0.00000 -0.00000 -0.00000 2.05050 R37 2.65080 0.00000 0.00000 0.00000 0.00000 2.65080 R38 2.04971 0.00000 0.00000 -0.00000 -0.00000 2.04971 R39 2.64891 0.00000 0.00000 -0.00000 -0.00000 2.64891 R40 2.61958 0.00000 0.00000 0.00000 0.00000 2.61958 R41 2.04993 0.00000 0.00000 0.00000 0.00000 2.04993 R42 2.04882 -0.00000 0.00000 -0.00000 -0.00000 2.04882 R43 2.63789 -0.00000 0.00000 -0.00000 -0.00000 2.63789 R44 2.63943 -0.00000 0.00000 -0.00000 -0.00000 2.63943 R45 2.62049 0.00000 0.00000 0.00000 0.00000 2.62049 R46 2.04610 -0.00000 0.00000 0.00000 0.00000 2.04610 R47 2.61997 -0.00000 0.00000 -0.00000 -0.00000 2.61997 R48 2.62934 0.00000 0.00000 0.00000 0.00000 2.62934 R49 2.04877 0.00000 0.00000 0.00000 0.00000 2.04877 R50 2.61846 -0.00000 0.00000 -0.00000 -0.00000 2.61846 R51 2.04931 0.00000 0.00000 -0.00000 -0.00000 2.04931 A1 1.56409 0.00000 0.00000 0.00000 0.00000 1.56409 A2 1.85758 -0.00000 0.00000 -0.00000 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2.09597 A59 2.09304 -0.00000 0.00000 -0.00000 -0.00000 2.09304 A60 2.09057 0.00000 0.00000 0.00000 0.00000 2.09057 A61 2.09303 0.00000 0.00000 0.00000 0.00000 2.09303 A62 2.09958 -0.00000 0.00000 -0.00000 -0.00000 2.09958 A63 2.10886 0.00000 0.00000 0.00000 0.00000 2.10886 A64 2.08274 0.00000 0.00000 0.00000 0.00000 2.08274 A65 2.09156 -0.00000 0.00000 -0.00000 -0.00000 2.09156 A66 2.09976 0.00000 0.00000 0.00000 0.00000 2.09976 A67 2.14152 -0.00000 0.00000 -0.00000 -0.00000 2.14152 A68 2.04182 -0.00000 0.00000 0.00000 0.00000 2.04182 A69 2.09510 0.00000 0.00000 0.00000 0.00000 2.09510 A70 2.08655 -0.00000 0.00000 -0.00000 -0.00000 2.08655 A71 2.10154 0.00000 0.00000 0.00000 0.00000 2.10154 A72 2.07013 -0.00000 0.00000 -0.00000 -0.00000 2.07013 A73 2.07623 0.00000 0.00000 0.00000 0.00000 2.07623 A74 2.13682 -0.00000 0.00000 -0.00000 -0.00000 2.13682 A75 2.06226 0.00000 0.00000 0.00000 0.00000 2.06226 A76 2.10090 0.00000 0.00000 0.00000 0.00000 2.10090 A77 2.12003 -0.00000 0.00000 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0.00000 0.00000 0.01275 D103 0.00008 0.00000 0.00000 0.00000 0.00000 0.00008 D104 3.14111 0.00000 0.00000 0.00000 0.00000 3.14111 D105 -0.01083 0.00000 0.00000 -0.00000 -0.00000 -0.01083 D106 3.12856 -0.00000 0.00000 -0.00000 -0.00000 3.12856 D107 -3.13885 0.00000 0.00000 -0.00000 -0.00000 -3.13886 D108 0.00054 -0.00000 0.00000 -0.00000 -0.00000 0.00054 D109 3.14109 0.00000 0.00000 -0.00000 -0.00000 3.14109 D110 -0.00063 0.00000 0.00000 -0.00000 -0.00000 -0.00063 D111 0.00006 -0.00000 0.00000 0.00000 0.00000 0.00006 D112 3.14153 -0.00000 0.00000 0.00000 0.00000 3.14153 D113 -3.14116 -0.00000 0.00000 -0.00000 -0.00000 -3.14116 D114 0.00016 -0.00000 0.00000 -0.00000 -0.00000 0.00016 D115 0.00055 -0.00000 0.00000 -0.00000 -0.00000 0.00055 D116 -3.14131 -0.00000 0.00000 -0.00000 -0.00000 -3.14131 D117 0.00006 -0.00000 0.00000 -0.00000 -0.00000 0.00006 D118 -3.14080 -0.00000 0.00000 -0.00000 -0.00000 -3.14080 D119 -3.14126 -0.00000 0.00000 0.00000 0.00000 -3.14126 D120 0.00106 -0.00000 0.00000 0.00000 0.00000 0.00106 D121 3.13882 -0.00000 0.00000 0.00000 0.00000 3.13882 D122 -0.00061 0.00000 0.00000 0.00000 0.00000 -0.00061 D123 -0.00349 -0.00000 0.00000 0.00000 0.00000 -0.00349 D124 3.14026 0.00000 0.00000 0.00000 0.00000 3.14026 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000120 0.000006 NO RMS Displacement 0.000020 0.000004 NO Predicted change in Energy=-8.391447D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965005 7.977806 6.696179 2 9 0 -2.000555 10.814036 2.790447 3 9 0 2.384587 9.355871 -0.047435 4 8 0 1.084286 8.430111 4.473324 5 7 0 1.112235 11.209731 5.093614 6 7 0 2.117106 10.937281 5.953595 7 7 0 2.694608 12.634663 4.573019 8 7 0 -0.488044 7.380432 6.491700 9 7 0 3.764725 4.202467 11.976112 10 6 0 3.038855 11.816497 5.601007 11 6 0 1.474428 12.219239 4.280172 12 6 0 -0.110568 10.438703 5.111381 13 6 0 -0.053999 9.196428 4.179093 14 6 0 -1.351652 8.342119 4.377332 15 6 0 -1.365908 7.116380 3.454370 16 6 0 -1.473551 7.894173 5.808173 17 6 0 -2.183210 7.277920 8.052647 18 6 0 -0.863214 7.031637 7.771603 19 6 0 2.980869 4.684904 11.265098 20 6 0 0.124511 6.436285 8.682369 21 6 0 -0.109846 6.366554 10.063973 22 6 0 0.820457 5.791093 10.913778 23 6 0 2.016713 5.277021 10.391876 24 6 0 2.266433 5.348600 9.014412 25 6 0 1.326450 5.923446 8.173224 26 6 0 0.067772 9.647530 2.727444 27 6 0 1.184454 9.289981 1.969983 28 6 0 1.297009 9.716445 0.655297 29 6 0 0.330562 10.498856 0.042112 30 6 0 -0.788113 10.862854 0.785096 31 6 0 -0.898401 10.436319 2.098821 32 1 0 3.991812 11.872389 6.110085 33 1 0 0.826395 12.616662 3.511524 34 1 0 0.907645 7.989449 5.327673 35 1 0 -2.211412 8.975231 4.141369 36 1 0 -2.733404 7.070022 8.959112 37 1 0 -1.019842 6.780939 10.485377 38 1 0 0.631561 5.744499 11.980849 39 1 0 3.191774 4.951541 8.610889 40 1 0 1.515270 5.972374 7.106723 41 1 0 1.959304 8.679499 2.416374 42 1 0 0.452549 10.813415 -0.988219 43 1 0 -1.576571 11.472910 0.358251 44 1 0 -0.940309 11.089429 4.830616 45 1 0 -0.256498 10.114579 6.143206 46 1 0 -0.483926 6.497377 3.634079 47 1 0 -2.259253 6.513444 3.636411 48 1 0 -1.368447 7.423870 2.405821 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.922307 0.000000 3 F 8.717427 5.423033 0.000000 4 O 4.641381 4.246342 4.794275 0.000000 5 N 5.444028 3.892380 5.611244 2.848128 0.000000 6 N 5.927712 5.193826 6.211664 3.089307 1.350393 7 N 7.630553 5.341986 5.674080 4.503480 2.192111 8 N 2.556170 5.270351 7.410442 2.765481 4.379391 9 N 9.349874 12.701486 13.154012 9.019399 10.173801 10 C 7.209804 5.856606 6.195776 4.069352 2.082660 11 C 6.598137 4.033533 5.268343 3.814054 1.346097 12 C 4.088448 3.016565 5.831956 2.422651 1.445700 13 C 4.036672 2.886880 4.882178 1.403391 2.499969 14 C 2.848277 3.008265 5.879264 2.439416 3.847987 15 C 3.715978 3.810017 5.598586 2.961014 5.058047 16 C 1.737810 4.232021 7.163095 2.934549 4.264951 17 C 1.714949 6.342573 9.528588 4.981529 5.922413 18 C 2.543481 6.357044 8.779956 4.077638 5.341395 19 C 8.189727 11.584496 12.253443 7.984472 9.173460 20 C 3.983259 7.641686 9.478471 4.755268 6.053144 21 C 4.700010 8.732643 10.835072 6.077793 7.046582 22 C 6.074502 9.958744 11.631953 6.965161 7.957455 23 C 6.765347 10.226373 11.213900 6.770572 8.005417 24 C 6.297211 9.317506 9.909049 5.613792 7.145466 25 C 4.981831 7.997570 8.971088 4.475631 6.121658 26 C 5.266552 2.375434 3.626658 2.358708 3.021612 27 C 6.424698 3.624940 2.348326 2.648798 3.667114 28 C 7.594728 4.078909 1.344125 4.034506 4.686439 29 C 7.841752 3.617567 2.352329 4.948075 5.160817 30 C 6.928439 2.343892 3.609727 4.798661 4.721756 31 C 5.608105 1.354903 4.068389 3.687029 3.689121 32 H 7.994284 6.931708 6.843324 4.793952 3.124786 33 H 6.784963 3.429440 5.072170 4.303345 2.136391 34 H 4.107355 4.782619 5.739360 0.977393 3.235253 35 H 2.844260 2.291430 6.230102 3.356930 4.116600 36 H 2.449199 7.253078 10.608338 6.045403 6.846036 37 H 4.424270 8.742975 11.364882 6.579658 7.295962 38 H 6.771313 10.820893 12.680486 7.986263 8.805329 39 H 7.122522 9.757391 9.747628 5.801845 7.473998 40 H 4.925766 7.377870 7.961516 3.627810 5.625385 41 H 6.561853 4.514052 2.590116 2.249198 3.779843 42 H 8.875264 4.505112 2.596590 5.992302 6.130330 43 H 7.369724 2.555279 4.509679 5.768241 5.451844 44 H 4.154746 2.315654 6.152686 3.361341 2.072819 45 H 3.493936 3.843432 6.773108 2.724636 2.043143 46 H 4.209974 4.652464 5.472924 2.626610 5.185003 47 H 3.464769 4.390635 6.573840 3.943766 5.962004 48 H 4.611184 3.469975 4.882249 3.361991 5.264101 6 7 8 9 10 6 N 0.000000 7 N 2.262875 0.000000 8 N 4.441568 6.435647 0.000000 9 N 9.183848 11.271772 7.633104 0.000000 10 C 1.321727 1.358182 5.736813 9.957023 0.000000 11 C 2.203814 1.321808 5.670644 11.346435 2.086681 12 C 2.433194 3.602928 3.376506 10.051520 3.472307 13 C 3.300473 4.419443 2.972270 10.015778 4.295620 14 C 4.609962 5.902241 2.478147 10.052635 5.731076 15 C 5.742542 6.941946 3.172655 10.365055 6.789778 16 C 4.708977 6.432060 1.304747 8.894476 5.982420 17 C 6.024090 8.037140 2.306654 7.760793 7.340244 18 C 5.238465 7.367696 1.378609 6.862938 6.544656 19 C 8.249264 10.395408 6.487260 1.163064 9.107409 20 C 5.628109 7.868421 2.462858 5.393499 6.850904 21 C 6.538047 8.792310 3.732575 4.832375 7.715845 22 C 7.264156 9.515887 4.877802 3.510128 8.333806 23 C 7.193535 9.404973 5.090139 2.592299 8.170798 24 C 6.373715 8.543770 4.252006 3.511434 7.354023 25 C 5.539894 7.737814 2.871014 4.834140 6.654073 26 C 4.033767 4.385132 4.429253 11.351388 4.667881 27 C 4.410510 4.499251 5.185514 11.517952 4.796501 28 C 5.498633 5.081125 6.535057 12.831775 5.648389 29 C 6.191090 5.538908 7.210539 13.923303 6.322369 30 C 5.929521 5.442152 6.691983 13.795939 6.224799 31 C 4.919708 4.885088 5.366957 12.576428 5.447218 32 H 2.100819 2.150900 6.355503 9.658651 1.081856 33 H 3.232641 2.148794 6.166628 12.291530 3.146614 34 H 3.247197 5.033960 1.916718 8.167366 4.388971 35 H 5.086243 6.135699 3.322264 10.948822 6.145619 36 H 6.893204 8.925601 3.350541 7.716919 8.192977 37 H 6.903091 9.111487 4.073286 5.635858 8.104748 38 H 8.093183 10.325040 5.836141 3.492077 9.130532 39 H 6.636656 8.693786 4.891987 3.494869 7.497359 40 H 5.132466 7.224720 2.524707 5.648324 6.224328 41 H 4.199334 4.564549 4.928018 10.709432 4.598703 42 H 7.139669 6.266669 8.283675 14.924779 7.149339 43 H 6.725921 6.112030 7.453352 14.709298 6.993332 44 H 3.260677 3.958122 4.089058 10.982973 4.117751 45 H 2.519283 4.186327 2.765975 9.227464 3.748314 46 H 5.644313 6.975025 2.990953 9.638836 6.676214 47 H 6.640195 7.930151 3.470090 10.544170 7.749320 48 H 6.089321 6.953958 4.179880 11.327725 6.994905 11 12 13 14 15 11 C 0.000000 12 C 2.524565 0.000000 13 C 3.388760 1.554224 0.000000 14 C 4.798774 2.544560 1.566220 0.000000 15 C 5.898188 3.919107 2.563772 1.534438 0.000000 16 C 5.452665 2.969490 2.522874 1.504267 2.481317 17 C 7.212941 4.789305 4.818572 3.915603 4.673139 18 C 6.675768 4.387637 4.271684 3.671105 4.347227 19 C 10.383870 8.973929 8.931726 8.921169 9.263585 20 C 7.392170 5.369038 5.284861 4.934025 5.478673 21 C 8.379511 6.411752 6.530170 6.146773 6.769548 22 C 9.260317 7.492322 7.597168 7.345128 7.885388 23 C 9.265062 7.684524 7.632055 7.544232 7.934378 24 C 8.381287 6.840536 6.600795 6.599561 6.872628 25 C 7.403699 5.641582 5.345197 5.237461 5.562325 26 C 3.317127 2.518118 1.524993 2.537912 2.998429 27 C 3.741872 3.586785 2.534302 3.622928 3.665009 28 C 4.408534 4.728596 3.809564 4.770506 4.656852 29 C 4.714796 5.088783 4.354173 5.125964 5.095357 30 C 4.378862 4.399513 3.851638 4.424460 4.636263 31 C 3.683397 3.113874 2.564737 3.127735 3.616362 32 H 3.131471 4.458967 5.220928 6.634595 7.640524 33 H 1.081069 2.860235 3.594265 4.874960 5.921364 34 H 4.394272 2.661276 1.923745 2.476277 3.072549 35 H 4.912054 2.737923 2.169051 1.093480 2.154570 36 H 8.130976 5.747374 5.877874 4.951785 5.672247 37 H 8.619806 6.563981 6.821778 6.313128 7.047506 38 H 10.096193 8.353196 8.558808 8.276124 8.864129 39 H 8.632718 7.298011 6.942257 7.075432 7.214477 40 H 6.856703 5.154885 4.629055 4.613514 4.790576 41 H 4.029715 3.826517 2.725396 3.862851 3.818090 42 H 5.547658 6.136989 5.438046 6.176697 6.058997 43 H 5.024646 5.080452 4.701003 5.099554 5.348802 44 H 2.722208 1.091211 2.189402 2.814672 4.226145 45 H 3.300999 1.091336 2.177555 2.731169 4.177299 46 H 6.082129 4.225621 2.786889 2.169896 1.092406 47 H 6.849153 4.711692 3.515118 2.171809 1.093040 48 H 5.881385 4.241643 2.830941 2.174930 1.092708 16 17 18 19 20 16 C 0.000000 17 C 2.433321 0.000000 18 C 2.229695 1.371871 0.000000 19 C 7.740755 6.611451 5.699880 0.000000 20 C 3.597256 2.535839 1.469538 4.230437 0.000000 21 C 4.722832 3.029003 2.502970 3.717952 1.403073 22 C 5.979350 4.406670 3.774515 2.452440 2.424829 23 C 6.327856 5.207201 4.270654 1.429236 2.801202 24 C 5.545033 4.944349 3.764555 2.452855 2.425106 25 C 4.161399 3.763888 2.486768 3.718974 1.402459 26 C 3.865336 6.248180 5.757879 10.295888 6.765830 27 C 4.872881 7.237980 6.553767 10.527725 7.370427 28 C 6.127708 8.531068 7.906743 11.862532 8.750320 29 C 6.579260 8.992339 8.555218 12.914394 9.549922 30 C 5.874878 8.222855 7.968384 12.735883 9.099139 31 C 4.533497 6.861069 6.616159 11.495570 7.771084 32 H 6.766649 7.938110 7.054417 8.902589 7.150097 33 H 5.732909 7.627692 7.224649 11.299223 8.088717 34 H 2.431060 4.181524 3.166408 7.104314 3.778836 35 H 2.119283 4.263773 4.332874 9.803785 5.702936 36 H 3.492116 1.080562 2.215685 6.607516 2.940389 37 H 4.829222 2.742004 2.729826 4.583341 2.163138 38 H 6.866915 5.070018 4.648529 2.674750 3.408171 39 H 6.187048 5.883378 4.634019 2.675892 3.408471 40 H 3.783199 4.034598 2.687246 4.593216 2.152228 41 H 4.889328 7.133892 6.273798 9.762186 6.903707 42 H 7.643479 10.059036 9.631592 13.931791 10.620130 43 H 6.520706 8.784627 8.671307 13.631088 9.876853 44 H 3.383729 5.143334 5.012087 9.889192 6.133644 45 H 2.554147 3.924897 3.538971 8.136073 4.485796 46 H 2.767143 4.797975 4.189081 8.574515 5.085191 47 H 2.690778 4.482560 4.395141 9.433943 5.581217 48 H 3.436310 5.707170 5.403769 10.242327 6.526814 21 22 23 24 25 21 C 0.000000 22 C 1.385203 0.000000 23 C 2.411816 1.402741 0.000000 24 C 2.790074 2.427806 1.401745 0.000000 25 C 2.415414 2.790016 2.411793 1.386223 0.000000 26 C 8.038719 9.080457 9.035664 7.927223 6.716367 27 C 8.702546 9.610733 9.366151 8.144271 7.059314 28 C 10.085841 10.994177 10.725084 9.481174 8.420626 29 C 10.849312 11.857325 11.714448 10.524966 9.383025 30 C 10.333166 11.441174 11.461186 10.366238 9.135292 31 C 8.979335 10.111186 10.192694 9.150217 7.887608 32 H 7.922818 8.373477 8.107627 7.346555 6.837442 33 H 9.103569 10.068852 10.130470 9.229312 8.171942 34 H 5.108973 6.003744 5.850935 4.734176 3.541316 35 H 6.804338 8.074435 8.403728 7.546529 6.171363 36 H 2.932344 4.252799 5.275535 5.288168 4.291232 37 H 1.085076 2.133078 3.389864 3.874911 3.403885 38 H 2.147336 1.084662 2.159171 3.410175 3.874649 39 H 3.874843 3.410468 2.158384 1.084778 2.148391 40 H 3.397309 3.874184 3.395171 2.143039 1.084191 41 H 8.253294 9.046863 8.671146 7.397521 6.413864 42 H 11.926517 12.923490 12.751659 11.541534 10.421494 43 H 11.064682 12.224890 12.327787 11.278518 10.014883 44 H 7.098115 8.256967 8.570628 7.793873 6.557332 45 H 5.426012 6.527689 6.827932 6.109301 4.918566 46 H 6.442095 7.429285 7.308234 6.150785 4.920437 47 H 6.779017 7.935142 8.090051 7.124717 5.812747 48 H 7.832578 8.935468 8.935621 7.822568 6.540388 26 27 28 29 30 26 C 0.000000 27 C 1.395911 0.000000 28 C 2.410304 1.386701 0.000000 29 C 2.829280 2.430473 1.386428 0.000000 30 C 2.445868 2.787276 2.383030 1.391386 0.000000 31 C 1.396727 2.380961 2.724299 2.396730 1.385629 32 H 5.638293 5.629435 6.454826 7.218839 7.226504 33 H 3.163232 3.683932 4.097654 4.094847 3.621587 34 H 3.196218 3.611384 4.996521 5.879397 5.636228 35 H 2.765113 4.043005 5.001111 5.058357 4.105297 36 H 7.302316 8.314190 9.602142 10.032831 9.218692 37 H 8.341808 9.146920 10.517389 11.167287 10.526689 38 H 10.058678 10.634546 12.020287 12.854103 12.391849 39 H 8.150253 8.182484 9.464983 10.601094 10.584241 40 H 5.897466 6.123892 7.462346 8.473565 8.317772 41 H 2.147496 1.082750 2.148322 3.405875 3.869937 42 H 3.913246 3.406977 2.148860 1.084163 2.164793 43 H 3.413056 3.871190 3.380956 2.164689 1.084449 44 H 2.742013 3.991974 4.931934 4.989355 4.054718 45 H 3.462761 4.491335 5.717433 6.141307 5.436163 46 H 3.324127 3.653949 4.733632 5.438516 5.221745 47 H 4.007962 4.727078 5.638552 5.958997 5.404778 48 H 2.666614 3.192120 3.927453 4.234300 3.845796 31 32 33 34 35 31 C 0.000000 32 H 6.485886 0.000000 33 H 3.118420 4.162490 0.000000 34 H 4.435591 5.020107 4.971529 0.000000 35 H 2.833863 7.123858 4.783826 3.479599 0.000000 36 H 7.858931 8.741179 8.550649 5.223977 5.207010 37 H 9.149365 8.377513 9.278948 5.637163 6.817712 38 H 11.045743 9.127332 10.908439 7.027145 8.943018 39 H 9.445600 7.402176 9.505399 5.022513 8.084623 40 H 7.129636 6.475857 7.585945 2.757320 5.630155 41 H 3.369531 5.288585 4.240765 3.171406 4.523045 42 H 3.390734 8.002108 4.862010 6.933426 6.065334 43 H 2.136356 8.015614 4.126202 6.557514 4.577488 44 H 2.809095 5.155181 2.682105 3.643059 2.561366 45 H 4.107628 4.597731 3.789304 2.556658 3.021118 46 H 4.247832 7.419811 6.259202 2.651605 3.062893 47 H 4.427760 8.597277 6.840036 3.881778 2.513497 48 H 3.064318 7.889440 5.744997 3.746691 2.475770 36 37 38 39 40 36 H 0.000000 37 H 2.312865 0.000000 38 H 4.712843 2.457189 0.000000 39 H 6.302139 4.959649 4.305822 0.000000 40 H 4.763130 4.300683 4.958828 2.472909 0.000000 41 H 8.210928 8.808442 10.092388 7.334076 5.433697 42 H 11.095615 12.250396 13.925612 11.576174 9.491741 43 H 9.731315 11.175116 13.144402 11.548654 9.238899 44 H 6.034509 7.109552 9.064484 8.308925 6.115127 45 H 4.830499 5.527233 7.346041 6.681093 4.607102 46 H 5.808964 6.878074 8.454567 6.377227 4.041247 47 H 5.372685 6.965344 8.864407 7.543121 5.155856 48 H 6.703279 8.112589 9.924791 8.087700 5.702731 41 42 43 44 45 41 H 0.000000 42 H 4.291289 0.000000 43 H 4.953930 2.522943 0.000000 44 H 4.477062 5.989581 4.533645 0.000000 45 H 4.567111 7.200578 6.087146 1.772236 0.000000 46 H 3.494830 6.393028 6.056471 4.767277 4.408128 47 H 4.896582 6.872469 5.984036 4.909723 4.823196 48 H 3.556774 5.130745 4.542090 4.415796 4.737551 46 47 48 46 H 0.000000 47 H 1.775401 0.000000 48 H 1.774650 1.771091 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2295883 0.0722157 0.0655256 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2350819448 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-53453.chk" B after Tr= -0.000018 -0.000004 0.000008 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40649283. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 376. Iteration 1 A*A^-1 deviation from orthogonality is 2.57D-15 for 1350 735. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 2575. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2438 611. Error on total polarization charges = 0.00935 SCF Done: E(RAPF) = -1794.20712089 A.U. after 4 cycles NFock= 4 Conv=0.34D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000097 0.000000250 0.000000007 2 9 0.000000249 0.000000808 0.000000457 3 9 -0.000000029 0.000000705 0.000000082 4 8 -0.000000034 0.000000081 -0.000000176 5 7 0.000000397 0.000000084 0.000000385 6 7 0.000000422 -0.000000391 0.000000438 7 7 0.000000390 -0.000000116 0.000000563 8 7 -0.000000216 -0.000000028 -0.000000196 9 7 -0.000000469 -0.000001640 -0.000000890 10 6 0.000000467 -0.000000537 0.000000585 11 6 0.000000473 0.000000036 0.000000672 12 6 0.000000315 0.000000061 0.000000329 13 6 0.000000108 0.000000406 0.000000137 14 6 -0.000000048 0.000000348 0.000000021 15 6 -0.000000252 0.000000599 -0.000000184 16 6 -0.000000014 0.000000159 -0.000000073 17 6 -0.000000081 -0.000000066 -0.000000219 18 6 -0.000000119 -0.000000304 -0.000000147 19 6 -0.000000362 -0.000001432 -0.000000730 20 6 -0.000000214 -0.000000528 -0.000000379 21 6 -0.000000170 -0.000000750 -0.000000432 22 6 -0.000000168 -0.000001061 -0.000000544 23 6 -0.000000396 -0.000001090 -0.000000619 24 6 -0.000000430 -0.000000887 -0.000000638 25 6 -0.000000274 -0.000000661 -0.000000447 26 6 0.000000139 0.000000509 0.000000219 27 6 0.000000035 0.000000492 0.000000113 28 6 0.000000015 0.000000713 0.000000219 29 6 0.000000171 0.000000982 0.000000332 30 6 0.000000207 0.000000996 0.000000450 31 6 0.000000135 0.000000798 0.000000355 32 1 0.000000531 -0.000000619 0.000000517 33 1 0.000000569 0.000000269 0.000000765 34 1 -0.000000100 -0.000000107 0.000000018 35 1 0.000000027 0.000000620 0.000000143 36 1 -0.000000105 -0.000000213 -0.000000147 37 1 -0.000000128 -0.000000686 -0.000000267 38 1 -0.000000219 -0.000001203 -0.000000503 39 1 -0.000000428 -0.000000980 -0.000000705 40 1 -0.000000325 -0.000000472 -0.000000494 41 1 -0.000000070 0.000000327 -0.000000013 42 1 0.000000158 0.000001132 0.000000413 43 1 0.000000276 0.000001184 0.000000580 44 1 0.000000345 0.000000288 0.000000467 45 1 0.000000224 -0.000000007 0.000000329 46 1 -0.000000336 0.000000457 -0.000000344 47 1 -0.000000336 0.000000687 -0.000000296 48 1 -0.000000234 0.000000794 -0.000000152 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001640 RMS 0.000000497 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000138 RMS 0.000000031 Search for a local minimum. Step number 82 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 82 DE= 1.41D-11 DEPred=-8.39D-12 R=-1.68D+00 Trust test=-1.68D+00 RLast= 7.19D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 -1 0 0 0 ITU= -1 -1 0 -1 0 -1 0 -1 -1 0 0 0 -1 -1 0 0 0 -1 0 -1 ITU= 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 0 0 -1 0 0 -1 ITU= 0 0 0 0 0 0 0 0 0 1 0 0 1 1 -1 1 -1 1 -1 -1 ITU= 1 0 Eigenvalues --- 0.00214 0.00263 0.00300 0.00393 0.00484 Eigenvalues --- 0.00809 0.00945 0.01277 0.01445 0.01636 Eigenvalues --- 0.01795 0.01926 0.02048 0.02067 0.02080 Eigenvalues --- 0.02129 0.02142 0.02154 0.02175 0.02186 Eigenvalues --- 0.02195 0.02202 0.02213 0.02229 0.02233 Eigenvalues --- 0.02255 0.02259 0.02281 0.02301 0.02412 Eigenvalues --- 0.02467 0.02495 0.03119 0.04585 0.04689 Eigenvalues --- 0.04894 0.05100 0.05485 0.05559 0.05583 Eigenvalues --- 0.05806 0.06062 0.06135 0.06635 0.07260 Eigenvalues --- 0.07389 0.08476 0.08615 0.09886 0.12579 Eigenvalues --- 0.15095 0.15497 0.15797 0.15933 0.15948 Eigenvalues --- 0.15995 0.16001 0.16002 0.16010 0.16018 Eigenvalues --- 0.16020 0.16119 0.16170 0.16905 0.18575 Eigenvalues --- 0.19104 0.19271 0.20711 0.21968 0.22049 Eigenvalues --- 0.22246 0.22809 0.22989 0.23359 0.23738 Eigenvalues --- 0.23969 0.24518 0.24689 0.24834 0.24970 Eigenvalues --- 0.25070 0.25163 0.25817 0.26300 0.26579 Eigenvalues --- 0.27197 0.28427 0.29390 0.29729 0.30961 Eigenvalues --- 0.32126 0.33569 0.34447 0.34492 0.34529 Eigenvalues --- 0.34644 0.34683 0.34815 0.34939 0.35350 Eigenvalues --- 0.35415 0.35441 0.35464 0.35495 0.35561 Eigenvalues --- 0.35688 0.35973 0.36030 0.36441 0.36996 Eigenvalues --- 0.39453 0.40859 0.41136 0.42037 0.42327 Eigenvalues --- 0.42884 0.44093 0.45339 0.45605 0.46534 Eigenvalues --- 0.46747 0.46817 0.47125 0.47374 0.47540 Eigenvalues --- 0.47931 0.48385 0.49127 0.51317 0.51412 Eigenvalues --- 0.52433 0.53745 0.54058 0.56138 0.59227 Eigenvalues --- 0.64422 0.67625 1.26478 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 82 81 80 79 78 77 76 75 74 73 RFO step: Lambda=-1.51936538D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.13548009D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001880 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28399 0.00000 0.00000 0.00000 0.00000 3.28399 R2 3.24078 0.00000 0.00000 0.00000 0.00000 3.24078 R3 2.56039 -0.00000 0.00000 0.00000 0.00000 2.56040 R4 2.54003 0.00000 0.00000 0.00000 0.00000 2.54003 R5 2.65202 0.00000 0.00000 -0.00000 -0.00000 2.65202 R6 1.84701 0.00000 0.00000 0.00000 0.00000 1.84701 R7 2.55187 0.00000 0.00000 0.00000 0.00000 2.55187 R8 2.54375 -0.00000 0.00000 -0.00000 -0.00000 2.54375 R9 2.73198 -0.00000 0.00000 -0.00000 -0.00000 2.73198 R10 2.49770 -0.00000 0.00000 -0.00000 -0.00000 2.49770 R11 2.56659 0.00000 0.00000 0.00000 0.00000 2.56659 R12 2.49785 -0.00000 0.00000 -0.00000 -0.00000 2.49785 R13 2.46561 -0.00000 0.00000 -0.00000 -0.00000 2.46561 R14 2.60519 -0.00000 0.00000 -0.00000 -0.00000 2.60519 R15 2.19787 -0.00000 0.00000 -0.00000 -0.00000 2.19787 R16 2.04441 0.00000 0.00000 0.00000 0.00000 2.04441 R17 2.04293 -0.00000 0.00000 -0.00000 -0.00000 2.04293 R18 2.93706 -0.00000 0.00000 -0.00000 -0.00000 2.93706 R19 2.06209 0.00000 0.00000 0.00000 0.00000 2.06209 R20 2.06233 0.00000 0.00000 0.00000 0.00000 2.06233 R21 2.95973 0.00000 0.00000 0.00000 0.00000 2.95973 R22 2.88182 0.00000 0.00000 -0.00000 -0.00000 2.88182 R23 2.89967 -0.00000 0.00000 -0.00000 -0.00000 2.89967 R24 2.84265 -0.00000 0.00000 -0.00000 -0.00000 2.84265 R25 2.06638 0.00000 0.00000 0.00000 0.00000 2.06638 R26 2.06435 -0.00000 0.00000 -0.00000 -0.00000 2.06435 R27 2.06555 0.00000 0.00000 0.00000 0.00000 2.06555 R28 2.06492 0.00000 0.00000 0.00000 0.00000 2.06492 R29 2.59246 -0.00000 0.00000 -0.00000 -0.00000 2.59246 R30 2.04197 0.00000 0.00000 0.00000 0.00000 2.04197 R31 2.77702 -0.00000 0.00000 -0.00000 -0.00000 2.77702 R32 2.70086 0.00000 0.00000 0.00000 0.00000 2.70086 R33 2.65142 -0.00000 0.00000 -0.00000 -0.00000 2.65142 R34 2.65026 -0.00000 0.00000 -0.00000 -0.00000 2.65026 R35 2.61765 -0.00000 0.00000 0.00000 0.00000 2.61765 R36 2.05050 0.00000 0.00000 0.00000 0.00000 2.05050 R37 2.65080 -0.00000 0.00000 -0.00000 -0.00000 2.65080 R38 2.04971 0.00000 0.00000 0.00000 0.00000 2.04971 R39 2.64891 -0.00000 0.00000 0.00000 0.00000 2.64891 R40 2.61958 -0.00000 0.00000 -0.00000 -0.00000 2.61958 R41 2.04993 -0.00000 0.00000 -0.00000 -0.00000 2.04993 R42 2.04882 0.00000 0.00000 0.00000 0.00000 2.04882 R43 2.63789 -0.00000 0.00000 0.00000 0.00000 2.63789 R44 2.63943 0.00000 0.00000 0.00000 0.00000 2.63943 R45 2.62049 -0.00000 0.00000 -0.00000 -0.00000 2.62049 R46 2.04610 -0.00000 0.00000 -0.00000 -0.00000 2.04610 R47 2.61997 -0.00000 0.00000 0.00000 0.00000 2.61997 R48 2.62934 0.00000 0.00000 -0.00000 -0.00000 2.62934 R49 2.04877 -0.00000 0.00000 -0.00000 -0.00000 2.04877 R50 2.61846 0.00000 0.00000 0.00000 0.00000 2.61846 R51 2.04931 0.00000 0.00000 0.00000 0.00000 2.04931 A1 1.56409 -0.00000 0.00000 -0.00000 -0.00000 1.56409 A2 1.85758 -0.00000 0.00000 0.00000 0.00000 1.85758 A3 1.91338 0.00000 0.00000 0.00000 0.00000 1.91338 A4 2.11061 0.00000 0.00000 0.00000 0.00000 2.11061 A5 2.25878 -0.00000 0.00000 -0.00000 -0.00000 2.25878 A6 1.78733 -0.00000 0.00000 -0.00000 -0.00000 1.78733 A7 1.78476 0.00000 0.00000 -0.00000 -0.00000 1.78476 A8 1.96107 0.00000 0.00000 -0.00000 -0.00000 1.96107 A9 2.01072 -0.00000 0.00000 -0.00000 -0.00000 2.01072 A10 2.12132 0.00000 0.00000 0.00000 0.00000 2.12132 A11 2.15113 -0.00000 0.00000 -0.00000 -0.00000 2.15113 A12 1.92858 0.00000 0.00000 0.00000 0.00000 1.92858 A13 2.14607 0.00000 0.00000 0.00000 0.00000 2.14607 A14 2.20848 -0.00000 0.00000 -0.00000 -0.00000 2.20848 A15 1.96939 0.00000 0.00000 0.00000 0.00000 1.96939 A16 1.89858 -0.00000 0.00000 -0.00000 -0.00000 1.89858 A17 1.85784 -0.00000 0.00000 0.00000 0.00000 1.85784 A18 1.92835 -0.00000 0.00000 -0.00000 -0.00000 1.92835 A19 1.91199 -0.00000 0.00000 0.00000 0.00000 1.91199 A20 1.89515 0.00000 0.00000 -0.00000 -0.00000 1.89515 A21 1.91794 0.00000 0.00000 0.00000 0.00000 1.91794 A22 1.92584 0.00000 0.00000 -0.00000 -0.00000 1.92584 A23 1.87165 -0.00000 0.00000 -0.00000 -0.00000 1.87165 A24 1.90699 -0.00000 0.00000 -0.00000 -0.00000 1.90699 A25 1.91502 0.00000 0.00000 0.00000 0.00000 1.91502 A26 1.92623 0.00000 0.00000 0.00000 0.00000 1.92623 A27 1.94689 0.00000 0.00000 -0.00000 -0.00000 1.94689 A28 1.92833 -0.00000 0.00000 -0.00000 -0.00000 1.92833 A29 1.88421 -0.00000 0.00000 0.00000 0.00000 1.88421 A30 1.91082 0.00000 0.00000 0.00000 0.00000 1.91082 A31 1.90224 0.00000 0.00000 0.00000 0.00000 1.90224 A32 1.89015 -0.00000 0.00000 0.00000 0.00000 1.89015 A33 1.92431 -0.00000 0.00000 0.00000 0.00000 1.92431 A34 1.92629 0.00000 0.00000 0.00000 0.00000 1.92629 A35 1.93096 -0.00000 0.00000 -0.00000 -0.00000 1.93095 A36 1.89643 0.00000 0.00000 0.00000 0.00000 1.89643 A37 1.89567 0.00000 0.00000 -0.00000 -0.00000 1.89567 A38 1.88930 -0.00000 0.00000 0.00000 0.00000 1.88930 A39 1.98177 -0.00000 0.00000 0.00000 0.00000 1.98177 A40 2.14274 0.00000 0.00000 0.00000 0.00000 2.14274 A41 2.15838 -0.00000 0.00000 -0.00000 -0.00000 2.15838 A42 1.92822 0.00000 0.00000 -0.00000 -0.00000 1.92822 A43 2.10590 0.00000 0.00000 0.00000 0.00000 2.10590 A44 2.24879 -0.00000 0.00000 -0.00000 -0.00000 2.24879 A45 1.98955 -0.00000 0.00000 0.00000 0.00000 1.98955 A46 2.08860 0.00000 0.00000 -0.00000 -0.00000 2.08860 A47 2.20493 0.00000 0.00000 -0.00000 -0.00000 2.20493 A48 2.11548 -0.00000 0.00000 -0.00000 -0.00000 2.11548 A49 2.09345 0.00000 0.00000 -0.00000 -0.00000 2.09345 A50 2.07426 0.00000 0.00000 0.00000 0.00000 2.07426 A51 2.10897 -0.00000 0.00000 -0.00000 -0.00000 2.10897 A52 2.09847 0.00000 0.00000 -0.00000 -0.00000 2.09847 A53 2.07560 0.00000 0.00000 0.00000 0.00000 2.07560 A54 2.09063 0.00000 0.00000 -0.00000 -0.00000 2.09063 A55 2.09951 0.00000 0.00000 0.00000 0.00000 2.09951 A56 2.09301 -0.00000 0.00000 0.00000 0.00000 2.09301 A57 2.09417 0.00000 0.00000 0.00000 0.00000 2.09417 A58 2.09597 -0.00000 0.00000 -0.00000 -0.00000 2.09597 A59 2.09304 0.00000 0.00000 0.00000 0.00000 2.09304 A60 2.09057 0.00000 0.00000 -0.00000 -0.00000 2.09057 A61 2.09303 -0.00000 0.00000 -0.00000 -0.00000 2.09303 A62 2.09958 0.00000 0.00000 0.00000 0.00000 2.09958 A63 2.10886 -0.00000 0.00000 -0.00000 -0.00000 2.10886 A64 2.08274 0.00000 0.00000 -0.00000 -0.00000 2.08274 A65 2.09156 0.00000 0.00000 0.00000 0.00000 2.09156 A66 2.09976 -0.00000 0.00000 -0.00000 -0.00000 2.09976 A67 2.14152 0.00000 0.00000 0.00000 0.00000 2.14152 A68 2.04182 -0.00000 0.00000 -0.00000 -0.00000 2.04182 A69 2.09510 -0.00000 0.00000 -0.00000 -0.00000 2.09510 A70 2.08655 -0.00000 0.00000 0.00000 0.00000 2.08655 A71 2.10154 0.00000 0.00000 -0.00000 -0.00000 2.10154 A72 2.07013 0.00000 0.00000 0.00000 0.00000 2.07013 A73 2.07623 -0.00000 0.00000 -0.00000 -0.00000 2.07623 A74 2.13682 0.00000 0.00000 0.00000 0.00000 2.13682 A75 2.06226 -0.00000 0.00000 -0.00000 -0.00000 2.06226 A76 2.10090 -0.00000 0.00000 -0.00000 -0.00000 2.10090 A77 2.12003 0.00000 0.00000 0.00000 0.00000 2.12003 A78 2.08259 0.00000 0.00000 -0.00000 -0.00000 2.08259 A79 2.11945 0.00000 0.00000 0.00000 0.00000 2.11945 A80 2.08114 -0.00000 0.00000 -0.00000 -0.00000 2.08114 A81 2.08334 0.00000 0.00000 0.00000 0.00000 2.08334 A82 2.05206 -0.00000 0.00000 -0.00000 -0.00000 2.05206 A83 2.14778 -0.00000 0.00000 0.00000 0.00000 2.14778 A84 3.14103 0.00000 0.00000 0.00000 0.00000 3.14103 A85 3.14245 0.00000 0.00000 -0.00000 -0.00000 3.14245 D1 0.00082 0.00000 0.00000 0.00000 0.00000 0.00082 D2 3.11686 0.00000 0.00000 0.00000 0.00000 3.11687 D3 0.00676 -0.00000 0.00000 -0.00000 -0.00000 0.00676 D4 -3.11186 -0.00000 0.00000 0.00000 0.00000 -3.11186 D5 1.27053 -0.00000 0.00000 -0.00000 -0.00000 1.27052 D6 -0.83348 0.00000 0.00000 -0.00000 -0.00000 -0.83348 D7 -2.93207 -0.00000 0.00000 -0.00000 -0.00000 -2.93207 D8 0.00187 -0.00000 0.00000 -0.00000 -0.00000 0.00187 D9 3.11518 -0.00000 0.00000 0.00000 0.00000 3.11518 D10 -0.00285 -0.00000 0.00000 0.00000 0.00000 -0.00285 D11 -3.13384 0.00000 0.00000 0.00000 0.00000 -3.13384 D12 -3.11304 -0.00000 0.00000 -0.00000 -0.00000 -3.11304 D13 0.03915 0.00000 0.00000 -0.00000 -0.00000 0.03915 D14 -1.56342 0.00000 0.00000 0.00001 0.00001 -1.56341 D15 2.57339 0.00000 0.00000 0.00002 0.00002 2.57341 D16 0.53430 0.00000 0.00000 0.00002 0.00002 0.53432 D17 1.54369 0.00000 0.00000 0.00002 0.00002 1.54370 D18 -0.60268 0.00000 0.00000 0.00002 0.00002 -0.60266 D19 -2.64177 0.00000 0.00000 0.00002 0.00002 -2.64175 D20 -0.00034 0.00000 0.00000 0.00000 0.00000 -0.00034 D21 3.13367 -0.00000 0.00000 0.00000 0.00000 3.13367 D22 -0.00129 -0.00000 0.00000 -0.00000 -0.00000 -0.00129 D23 -3.13516 0.00000 0.00000 0.00000 0.00000 -3.13516 D24 0.00243 0.00000 0.00000 -0.00000 -0.00000 0.00243 D25 3.13295 -0.00000 0.00000 0.00000 0.00000 3.13295 D26 -0.00822 -0.00000 0.00000 -0.00000 -0.00000 -0.00822 D27 -3.12400 -0.00000 0.00000 -0.00000 -0.00000 -3.12400 D28 0.01375 -0.00000 0.00000 0.00000 0.00000 0.01375 D29 3.14111 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0.00000 0.00000 0.00000 3.14057 D85 0.00632 -0.00000 0.00000 0.00000 0.00000 0.00632 D86 3.13841 -0.00000 0.00000 -0.00000 -0.00000 3.13841 D87 -3.11651 -0.00000 0.00000 0.00000 0.00000 -3.11651 D88 0.01558 0.00000 0.00000 0.00000 0.00000 0.01558 D89 3.13927 0.00000 0.00000 0.00000 0.00000 3.13927 D90 0.00104 0.00000 0.00000 0.00000 0.00000 0.00104 D91 0.00714 0.00000 0.00000 0.00000 0.00000 0.00714 D92 -3.13109 0.00000 0.00000 0.00000 0.00000 -3.13109 D93 3.14085 0.00000 0.00000 -0.00000 -0.00000 3.14085 D94 0.00279 0.00000 0.00000 0.00000 0.00000 0.00279 D95 -0.00411 0.00000 0.00000 -0.00000 -0.00000 -0.00411 D96 3.14101 0.00000 0.00000 -0.00000 -0.00000 3.14101 D97 -0.00013 -0.00000 0.00000 -0.00000 -0.00000 -0.00013 D98 -3.13335 0.00000 0.00000 -0.00000 -0.00000 -3.13335 D99 3.13792 -0.00000 0.00000 -0.00000 -0.00000 3.13792 D100 0.00470 0.00000 0.00000 -0.00000 -0.00000 0.00470 D101 -3.12829 0.00000 0.00000 -0.00000 -0.00000 -3.12829 D102 0.01275 -0.00000 0.00000 -0.00000 -0.00000 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D121 3.13882 0.00000 0.00000 -0.00000 -0.00000 3.13882 D122 -0.00061 -0.00000 0.00000 -0.00000 -0.00000 -0.00061 D123 -0.00349 0.00000 0.00000 -0.00000 -0.00000 -0.00349 D124 3.14026 -0.00000 0.00000 -0.00000 -0.00000 3.14026 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000111 0.000006 NO RMS Displacement 0.000019 0.000004 NO Predicted change in Energy=-6.910491D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965002 7.977808 6.696178 2 9 0 -2.000555 10.814031 2.790447 3 9 0 2.384595 9.355881 -0.047431 4 8 0 1.084289 8.430108 4.473324 5 7 0 1.112230 11.209734 5.093614 6 7 0 2.117112 10.937279 5.953581 7 7 0 2.694586 12.634686 4.573023 8 7 0 -0.488043 7.380427 6.491698 9 7 0 3.764718 4.202457 11.976112 10 6 0 3.038850 11.816508 5.600995 11 6 0 1.474406 12.219256 4.280182 12 6 0 -0.110569 10.438699 5.111384 13 6 0 -0.053996 9.196425 4.179093 14 6 0 -1.351649 8.342114 4.377330 15 6 0 -1.365900 7.116375 3.454368 16 6 0 -1.473549 7.894169 5.808170 17 6 0 -2.183208 7.277923 8.052647 18 6 0 -0.863213 7.031636 7.771602 19 6 0 2.980863 4.684896 11.265098 20 6 0 0.124511 6.436283 8.682369 21 6 0 -0.109833 6.366582 10.063976 22 6 0 0.820468 5.791119 10.913782 23 6 0 2.016709 5.277016 10.391876 24 6 0 2.266417 5.348566 9.014408 25 6 0 1.326436 5.923414 8.173219 26 6 0 0.067776 9.647529 2.727446 27 6 0 1.184459 9.289985 1.969985 28 6 0 1.297015 9.716451 0.655300 29 6 0 0.330568 10.498860 0.042114 30 6 0 -0.788110 10.862854 0.785097 31 6 0 -0.898398 10.436318 2.098822 32 1 0 3.991812 11.872400 6.110063 33 1 0 0.826361 12.616685 3.511548 34 1 0 0.907649 7.989445 5.327673 35 1 0 -2.211410 8.975225 4.141364 36 1 0 -2.733401 7.070027 8.959114 37 1 0 -1.019817 6.780992 10.485381 38 1 0 0.631583 5.744547 11.980855 39 1 0 3.191747 4.951483 8.610883 40 1 0 1.515245 5.972321 7.106716 41 1 0 1.959311 8.679504 2.416377 42 1 0 0.452555 10.813421 -0.988215 43 1 0 -1.576569 11.472908 0.358253 44 1 0 -0.940313 11.089420 4.830621 45 1 0 -0.256495 10.114572 6.143208 46 1 0 -0.483918 6.497373 3.634079 47 1 0 -2.259245 6.513437 3.636407 48 1 0 -1.368437 7.423865 2.405819 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.922302 0.000000 3 F 8.717427 5.423033 0.000000 4 O 4.641381 4.246342 4.794275 0.000000 5 N 5.444023 3.892376 5.611241 2.848133 0.000000 6 N 5.927715 5.193821 6.211643 3.089302 1.350393 7 N 7.630546 5.341976 5.674086 4.503495 2.192111 8 N 2.556170 5.270350 7.410443 2.765482 4.379396 9 N 9.349873 12.701485 13.154015 9.019399 10.173810 10 C 7.209805 5.856598 6.195761 4.069356 2.082660 11 C 6.598126 4.033525 5.268358 3.814071 1.346097 12 C 4.088441 3.016566 5.831956 2.422651 1.445700 13 C 4.036669 2.886880 4.882178 1.403391 2.499969 14 C 2.848277 3.008264 5.879265 2.439416 3.847988 15 C 3.715983 3.810019 5.598589 2.961012 5.058048 16 C 1.737811 4.232019 7.163096 2.934549 4.264952 17 C 1.714949 6.342569 9.528588 4.981528 5.922409 18 C 2.543481 6.357041 8.779957 4.077638 5.341395 19 C 8.189726 11.584495 12.253446 7.984472 9.173468 20 C 3.983259 7.641684 9.478472 4.755268 6.053147 21 C 4.700011 8.732632 10.835065 6.077784 7.046564 22 C 6.074502 9.958734 11.631947 6.965154 7.957441 23 C 6.765346 10.226371 11.213902 6.770573 8.005424 24 C 6.297210 9.317513 9.909060 5.613802 7.145493 25 C 4.981830 7.997577 8.971099 4.475643 6.121686 26 C 5.266550 2.375434 3.626658 2.358708 3.021609 27 C 6.424698 3.624940 2.348326 2.648797 3.667112 28 C 7.594727 4.078909 1.344125 4.034506 4.686435 29 C 7.841750 3.617567 2.352329 4.948075 5.160812 30 C 6.928436 2.343892 3.609727 4.798661 4.721751 31 C 5.608102 1.354903 4.068389 3.687029 3.689117 32 H 7.994289 6.931700 6.843299 4.793953 3.124786 33 H 6.784946 3.429432 5.072205 4.303367 2.136391 34 H 4.107355 4.782619 5.739360 0.977393 3.235259 35 H 2.844260 2.291429 6.230101 3.356930 4.116600 36 H 2.449200 7.253074 10.608339 6.045402 6.846031 37 H 4.424271 8.742955 11.364867 6.579641 7.295926 38 H 6.771314 10.820879 12.680475 7.986251 8.805304 39 H 7.122520 9.757405 9.747647 5.801863 7.474041 40 H 4.925763 7.377885 7.961536 3.627836 5.625433 41 H 6.561854 4.514052 2.590116 2.249198 3.779842 42 H 8.875263 4.505112 2.596590 5.992302 6.130325 43 H 7.369720 2.555279 4.509679 5.768241 5.451839 44 H 4.154732 2.315656 6.152687 3.361341 2.072818 45 H 3.493930 3.843435 6.773107 2.724635 2.043144 46 H 4.209978 4.652466 5.472928 2.626608 5.185005 47 H 3.464776 4.390635 6.573842 3.943764 5.962005 48 H 4.611188 3.469977 4.882251 3.361988 5.264101 6 7 8 9 10 6 N 0.000000 7 N 2.262876 0.000000 8 N 4.441576 6.435657 0.000000 9 N 9.183862 11.271797 7.633103 0.000000 10 C 1.321727 1.358182 5.736823 9.957047 0.000000 11 C 2.203814 1.321808 5.670651 11.346450 2.086681 12 C 2.433195 3.602927 3.376504 10.051520 3.472307 13 C 3.300468 4.419448 2.972270 10.015778 4.295619 14 C 4.609962 5.902244 2.478146 10.052634 5.731078 15 C 5.742538 6.941951 3.172653 10.365051 6.789778 16 C 4.708982 6.432063 1.304747 8.894475 5.982425 17 C 6.024094 8.037137 2.306655 7.760792 7.340248 18 C 5.238472 7.367701 1.378609 6.862937 6.544664 19 C 8.249277 10.395431 6.487260 1.163064 9.107432 20 C 5.628118 7.868431 2.462858 5.393499 6.850916 21 C 6.538035 8.792295 3.732572 4.832375 7.715834 22 C 7.264148 9.515879 4.877799 3.510128 8.333801 23 C 7.193548 9.404992 5.090138 2.592299 8.170818 24 C 6.373749 8.543815 4.252008 3.511433 7.354068 25 C 5.539929 7.737856 2.871016 4.834140 6.654116 26 C 4.033755 4.385133 4.429253 11.351389 4.667873 27 C 4.410493 4.499256 5.185515 11.517954 4.796490 28 C 5.498614 5.081127 6.535058 12.831776 5.648374 29 C 6.191073 5.538904 7.210539 13.923304 6.322353 30 C 5.929508 5.442144 6.691982 13.795939 6.224785 31 C 4.919698 4.885082 5.366957 12.576428 5.447207 32 H 2.100819 2.150900 6.355515 9.658682 1.081856 33 H 3.232641 2.148794 6.166633 12.291543 3.146614 34 H 3.247197 5.033975 1.916719 8.167366 4.388979 35 H 5.086244 6.135697 3.322264 10.948821 6.145619 36 H 6.893209 8.925595 3.350540 7.716916 8.192980 37 H 6.903062 9.111449 4.073280 5.635858 8.104717 38 H 8.093164 10.325017 5.836138 3.492077 9.130513 39 H 6.636705 8.693854 4.891990 3.494868 7.497425 40 H 5.132521 7.224787 2.524712 5.648324 6.224395 41 H 4.199316 4.564560 4.928020 10.709434 4.598694 42 H 7.139651 6.266664 8.283675 14.924780 7.149322 43 H 6.725910 6.112019 7.453351 14.709299 6.993318 44 H 3.260680 3.958118 4.089053 10.982970 4.117751 45 H 2.519289 4.186327 2.765974 9.227461 3.748317 46 H 5.644307 6.975034 2.990951 9.638831 6.676215 47 H 6.640193 7.930156 3.470088 10.544166 7.749321 48 H 6.089313 6.953962 4.179879 11.327721 6.994901 11 12 13 14 15 11 C 0.000000 12 C 2.524565 0.000000 13 C 3.388767 1.554223 0.000000 14 C 4.798777 2.544559 1.566221 0.000000 15 C 5.898195 3.919106 2.563772 1.534438 0.000000 16 C 5.452666 2.969488 2.522874 1.504266 2.481318 17 C 7.212933 4.789297 4.818569 3.915603 4.673143 18 C 6.675768 4.387632 4.271682 3.671104 4.347228 19 C 10.383884 8.973928 8.931726 8.921168 9.263581 20 C 7.392175 5.369034 5.284860 4.934025 5.478672 21 C 8.379492 6.411732 6.530159 6.146769 6.769550 22 C 9.260304 7.492306 7.597159 7.345125 7.885389 23 C 9.265074 7.684522 7.632055 7.544231 7.934375 24 C 8.381322 6.840549 6.600804 6.599562 6.872621 25 C 7.403733 5.641597 5.345207 5.237463 5.562318 26 C 3.317134 2.518118 1.524993 2.537912 2.998431 27 C 3.741886 3.586785 2.534301 3.622929 3.665011 28 C 4.408546 4.728596 3.809564 4.770507 4.656855 29 C 4.714801 5.088783 4.354173 5.125964 5.095359 30 C 4.378861 4.399514 3.851638 4.424460 4.636265 31 C 3.683396 3.113874 2.564737 3.127735 3.616364 32 H 3.131471 4.458968 5.220925 6.634596 7.640522 33 H 1.081069 2.860234 3.594277 4.874964 5.921376 34 H 4.394287 2.661276 1.923746 2.476278 3.072547 35 H 4.912051 2.737924 2.169051 1.093480 2.154570 36 H 8.130965 5.747366 5.877871 4.951786 5.672251 37 H 8.619766 6.563947 6.821759 6.313121 7.047511 38 H 10.096166 8.353172 8.558795 8.276119 8.864132 39 H 8.632773 7.298035 6.942272 7.075436 7.214468 40 H 6.856760 5.154915 4.629076 4.613518 4.790564 41 H 4.029733 3.826516 2.725396 3.862852 3.818092 42 H 5.547663 6.136989 5.438046 6.176697 6.058999 43 H 5.024641 5.080453 4.701003 5.099554 5.348803 44 H 2.722202 1.091211 2.189401 2.814669 4.226143 45 H 3.300997 1.091336 2.177555 2.731171 4.177299 46 H 6.082140 4.225620 2.786889 2.169896 1.092406 47 H 6.849158 4.711692 3.515118 2.171809 1.093040 48 H 5.881392 4.241643 2.830940 2.174930 1.092708 16 17 18 19 20 16 C 0.000000 17 C 2.433321 0.000000 18 C 2.229695 1.371871 0.000000 19 C 7.740754 6.611449 5.699879 0.000000 20 C 3.597256 2.535838 1.469538 4.230436 0.000000 21 C 4.722830 3.029005 2.502969 3.717952 1.403073 22 C 5.979348 4.406671 3.774514 2.452439 2.424829 23 C 6.327855 5.207199 4.270653 1.429236 2.801201 24 C 5.545034 4.944347 3.764555 2.452855 2.425106 25 C 4.161400 3.763885 2.486768 3.718974 1.402459 26 C 3.865336 6.248179 5.757878 10.295888 6.765829 27 C 4.872882 7.237980 6.553767 10.527727 7.370428 28 C 6.127709 8.531068 7.906743 11.862534 8.750321 29 C 6.579259 8.992338 8.555217 12.914395 9.549921 30 C 5.874877 8.222853 7.968383 12.735884 9.099138 31 C 4.533496 6.861066 6.616157 11.495571 7.771082 32 H 6.766656 7.938119 7.054430 8.902618 7.150115 33 H 5.732907 7.627678 7.224646 11.299234 8.088718 34 H 2.431061 4.181524 3.166408 7.104314 3.778836 35 H 2.119283 4.263773 4.332874 9.803785 5.702936 36 H 3.492117 1.080562 2.215685 6.607513 2.940388 37 H 4.829217 2.742009 2.729825 4.583342 2.163138 38 H 6.866913 5.070020 4.648529 2.674750 3.408171 39 H 6.187050 5.883374 4.634019 2.675892 3.408471 40 H 3.783202 4.034593 2.687245 4.593216 2.152228 41 H 4.889329 7.133893 6.273799 9.762188 6.903708 42 H 7.643479 10.059035 9.631591 13.931793 10.620130 43 H 6.520705 8.784624 8.671305 13.631088 9.876851 44 H 3.383722 5.143321 5.012078 9.889188 6.133637 45 H 2.554146 3.924890 3.538965 8.136070 4.485791 46 H 2.767143 4.797978 4.189081 8.574511 5.085190 47 H 2.690779 4.482566 4.395142 9.433940 5.581217 48 H 3.436310 5.707172 5.403769 10.242323 6.526813 21 22 23 24 25 21 C 0.000000 22 C 1.385203 0.000000 23 C 2.411816 1.402741 0.000000 24 C 2.790074 2.427806 1.401745 0.000000 25 C 2.415414 2.790016 2.411793 1.386223 0.000000 26 C 8.038709 9.080449 9.035664 7.927232 6.716377 27 C 8.702538 9.610726 9.366152 8.144281 7.059325 28 C 10.085833 10.994171 10.725085 9.481184 8.420636 29 C 10.849304 11.857318 11.714448 10.524975 9.383034 30 C 10.333156 11.441166 11.461186 10.366246 9.135301 31 C 8.979324 10.111177 10.192693 9.150225 7.887617 32 H 7.922812 8.373477 8.107653 7.346606 6.837491 33 H 9.103547 10.068836 10.130478 9.229344 8.171973 34 H 5.108965 6.003737 5.850935 4.734185 3.541328 35 H 6.804334 8.074432 8.403727 7.546531 6.171366 36 H 2.932348 4.252801 5.275532 5.288162 4.291226 37 H 1.085076 2.133079 3.389864 3.874911 3.403885 38 H 2.147336 1.084662 2.159171 3.410175 3.874649 39 H 3.874844 3.410468 2.158383 1.084778 2.148391 40 H 3.397309 3.874184 3.395171 2.143039 1.084191 41 H 8.253286 9.046857 8.671148 7.397532 6.413875 42 H 11.926508 12.923483 12.751660 11.541543 10.421503 43 H 11.064671 12.224881 12.327787 11.278525 10.014890 44 H 7.098092 8.256948 8.570623 7.793882 6.557342 45 H 5.425990 6.527670 6.827927 6.109312 4.918580 46 H 6.442098 7.429286 7.308230 6.150776 4.920428 47 H 6.779025 7.935147 8.090048 7.124706 5.812736 48 H 7.832579 8.935468 8.935618 7.822562 6.540382 26 27 28 29 30 26 C 0.000000 27 C 1.395911 0.000000 28 C 2.410304 1.386701 0.000000 29 C 2.829280 2.430473 1.386428 0.000000 30 C 2.445868 2.787276 2.383030 1.391386 0.000000 31 C 1.396727 2.380961 2.724299 2.396730 1.385629 32 H 5.638281 5.629418 6.454804 7.218818 7.226486 33 H 3.163251 3.683963 4.097685 4.094870 3.621598 34 H 3.196218 3.611384 4.996521 5.879398 5.636228 35 H 2.765112 4.043005 5.001111 5.058356 4.105296 36 H 7.302314 8.314190 9.602142 10.032830 9.218689 37 H 8.341790 9.146904 10.517373 11.167270 10.526671 38 H 10.058665 10.634534 12.020276 12.854090 12.391835 39 H 8.150269 8.182501 9.465001 10.601110 10.584257 40 H 5.897486 6.123914 7.462366 8.473584 8.317790 41 H 2.147496 1.082750 2.148322 3.405875 3.869937 42 H 3.913246 3.406977 2.148860 1.084163 2.164793 43 H 3.413056 3.871190 3.380956 2.164689 1.084449 44 H 2.742014 3.991975 4.931936 4.989358 4.054720 45 H 3.462761 4.491334 5.717432 6.141308 5.436165 46 H 3.324129 3.653953 4.733636 5.438519 5.221748 47 H 4.007964 4.727080 5.638554 5.958999 5.404779 48 H 2.666615 3.192121 3.927455 4.234302 3.845798 31 32 33 34 35 31 C 0.000000 32 H 6.485873 0.000000 33 H 3.118428 4.162490 0.000000 34 H 4.435591 5.020114 4.971546 0.000000 35 H 2.833862 7.123859 4.783822 3.479599 0.000000 36 H 7.858928 8.741188 8.550631 5.223976 5.207011 37 H 9.149346 8.377486 9.278903 5.637148 6.817705 38 H 11.045729 9.127317 10.908409 7.027134 8.943014 39 H 9.445615 7.402250 9.505451 5.022528 8.084627 40 H 7.129653 6.475927 7.585999 2.757346 5.630160 41 H 3.369531 5.288569 4.240798 3.171406 4.523045 42 H 3.390734 8.002084 4.862033 6.933426 6.065333 43 H 2.136356 8.015596 4.126205 6.557514 4.577486 44 H 2.809097 5.155182 2.682095 3.643058 2.561363 45 H 4.107629 4.597736 3.789298 2.556657 3.021122 46 H 4.247834 7.419810 6.259219 2.651602 3.062893 47 H 4.427761 8.597277 6.840044 3.881777 2.513497 48 H 3.064320 7.889434 5.745012 3.746688 2.475770 36 37 38 39 40 36 H 0.000000 37 H 2.312878 0.000000 38 H 4.712847 2.457190 0.000000 39 H 6.302132 4.959649 4.305822 0.000000 40 H 4.763122 4.300682 4.958828 2.472910 0.000000 41 H 8.210929 8.808427 10.092377 7.334095 5.433720 42 H 11.095614 12.250379 13.925600 11.576190 9.491758 43 H 9.731312 11.175097 13.144388 11.548668 9.238914 44 H 6.034495 7.109514 9.064457 8.308946 6.115152 45 H 4.830491 5.527195 7.346014 6.681114 4.607132 46 H 5.808967 6.878079 8.454571 6.377215 4.041231 47 H 5.372692 6.965358 8.864417 7.543104 5.155834 48 H 6.703282 8.112592 9.924792 8.087692 5.702722 41 42 43 44 45 41 H 0.000000 42 H 4.291289 0.000000 43 H 4.953930 2.522943 0.000000 44 H 4.477062 5.989584 4.533648 0.000000 45 H 4.567109 7.200579 6.087149 1.772236 0.000000 46 H 3.494833 6.393031 6.056474 4.767274 4.408127 47 H 4.896584 6.872471 5.984037 4.909720 4.823197 48 H 3.556775 5.130748 4.542092 4.415795 4.737552 46 47 48 46 H 0.000000 47 H 1.775401 0.000000 48 H 1.774650 1.771091 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2295883 0.0722156 0.0655257 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2349317447 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-53453.chk" B after Tr= 0.000016 0.000004 -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= 40649283. Iteration 1 A*A^-1 deviation from unit magnitude is 4.33D-15 for 585. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 2421 615. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 387. Iteration 1 A^-1*A deviation from orthogonality is 2.41D-15 for 3053 2483. Error on total polarization charges = 0.00935 SCF Done: E(RAPF) = -1794.20712089 A.U. after 3 cycles NFock= 3 Conv=0.74D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000026 0.000000224 0.000000027 2 9 0.000000276 0.000000809 0.000000464 3 9 -0.000000014 0.000000687 0.000000092 4 8 -0.000000033 0.000000060 -0.000000007 5 7 0.000000370 -0.000000151 0.000000596 6 7 0.000000277 -0.000000248 0.000000333 7 7 0.000000723 -0.000000156 0.000000693 8 7 -0.000000088 -0.000000065 -0.000000233 9 7 -0.000000406 -0.000001680 -0.000000828 10 6 0.000000423 -0.000000412 0.000000503 11 6 0.000000457 -0.000000006 0.000000616 12 6 0.000000309 0.000000183 0.000000341 13 6 0.000000045 0.000000245 0.000000134 14 6 -0.000000047 0.000000418 0.000000006 15 6 -0.000000275 0.000000628 -0.000000210 16 6 -0.000000156 0.000000200 -0.000000043 17 6 -0.000000155 -0.000000102 -0.000000150 18 6 -0.000000175 -0.000000223 -0.000000251 19 6 -0.000000616 -0.000001263 -0.000000963 20 6 -0.000000208 -0.000000542 -0.000000415 21 6 -0.000000180 -0.000000799 -0.000000269 22 6 -0.000000152 -0.000001099 -0.000000536 23 6 -0.000000215 -0.000001193 -0.000000553 24 6 -0.000000347 -0.000000926 -0.000000445 25 6 -0.000000252 -0.000000616 -0.000000511 26 6 0.000000081 0.000000531 0.000000177 27 6 0.000000002 0.000000498 0.000000139 28 6 0.000000037 0.000000739 0.000000155 29 6 0.000000145 0.000000962 0.000000356 30 6 0.000000186 0.000000995 0.000000497 31 6 0.000000179 0.000000772 0.000000351 32 1 0.000000474 -0.000000632 0.000000496 33 1 0.000000510 0.000000307 0.000000680 34 1 -0.000000078 -0.000000041 -0.000000127 35 1 0.000000050 0.000000602 0.000000152 36 1 -0.000000140 -0.000000184 -0.000000192 37 1 -0.000000128 -0.000000731 -0.000000280 38 1 -0.000000250 -0.000001213 -0.000000542 39 1 -0.000000445 -0.000000934 -0.000000729 40 1 -0.000000307 -0.000000451 -0.000000490 41 1 -0.000000062 0.000000312 -0.000000007 42 1 0.000000157 0.000001142 0.000000401 43 1 0.000000291 0.000001187 0.000000570 44 1 0.000000347 0.000000297 0.000000525 45 1 0.000000248 -0.000000044 0.000000271 46 1 -0.000000326 0.000000442 -0.000000337 47 1 -0.000000325 0.000000692 -0.000000298 48 1 -0.000000237 0.000000780 -0.000000159 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001680 RMS 0.000000498 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000282 RMS 0.000000039 Search for a local minimum. Step number 83 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 83 DE= 3.00D-11 DEPred=-6.91D-12 R=-4.34D+00 Trust test=-4.34D+00 RLast= 6.59D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 -1 0 0 ITU= 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 0 -1 -1 0 0 0 -1 0 ITU= -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 0 0 -1 0 0 ITU= -1 0 0 0 0 0 0 0 0 0 1 0 0 1 1 -1 1 -1 1 -1 ITU= -1 1 0 Eigenvalues --- 0.00211 0.00249 0.00310 0.00388 0.00537 Eigenvalues --- 0.00799 0.00939 0.01262 0.01450 0.01637 Eigenvalues --- 0.01795 0.01926 0.02047 0.02067 0.02080 Eigenvalues --- 0.02129 0.02140 0.02154 0.02175 0.02185 Eigenvalues --- 0.02195 0.02202 0.02213 0.02229 0.02234 Eigenvalues --- 0.02255 0.02259 0.02282 0.02298 0.02412 Eigenvalues --- 0.02467 0.02493 0.03115 0.04578 0.04694 Eigenvalues --- 0.04893 0.05096 0.05488 0.05555 0.05581 Eigenvalues --- 0.05855 0.06032 0.06137 0.06634 0.07275 Eigenvalues --- 0.07382 0.08474 0.08593 0.09877 0.12589 Eigenvalues --- 0.15116 0.15506 0.15742 0.15931 0.15948 Eigenvalues --- 0.15995 0.16001 0.16002 0.16009 0.16018 Eigenvalues --- 0.16021 0.16120 0.16176 0.16917 0.18492 Eigenvalues --- 0.19075 0.19275 0.20741 0.22003 0.22024 Eigenvalues --- 0.22098 0.22780 0.22989 0.23369 0.23752 Eigenvalues --- 0.23970 0.24489 0.24686 0.24837 0.24972 Eigenvalues --- 0.25069 0.25164 0.25819 0.26279 0.26563 Eigenvalues --- 0.27211 0.28418 0.29390 0.29754 0.30983 Eigenvalues --- 0.32126 0.33566 0.34448 0.34491 0.34528 Eigenvalues --- 0.34630 0.34685 0.34819 0.34953 0.35351 Eigenvalues --- 0.35415 0.35437 0.35463 0.35496 0.35561 Eigenvalues --- 0.35688 0.35976 0.36045 0.36440 0.36941 Eigenvalues --- 0.39441 0.40806 0.41087 0.41956 0.42331 Eigenvalues --- 0.42875 0.43996 0.45323 0.45618 0.46561 Eigenvalues --- 0.46736 0.46811 0.47090 0.47376 0.47539 Eigenvalues --- 0.47927 0.48376 0.49185 0.51208 0.51386 Eigenvalues --- 0.52337 0.53714 0.54050 0.56151 0.59240 Eigenvalues --- 0.64505 0.67638 1.26427 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 83 82 81 80 79 78 77 76 75 74 RFO step: Lambda=-3.01614692D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.11283936D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002585 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28399 -0.00000 0.00000 -0.00000 -0.00000 3.28399 R2 3.24078 -0.00000 0.00000 -0.00000 -0.00000 3.24078 R3 2.56040 -0.00000 0.00000 -0.00000 -0.00000 2.56039 R4 2.54003 0.00000 0.00000 -0.00000 -0.00000 2.54003 R5 2.65202 0.00000 0.00000 -0.00000 -0.00000 2.65202 R6 1.84701 -0.00000 0.00000 -0.00000 -0.00000 1.84701 R7 2.55187 -0.00000 0.00000 -0.00000 -0.00000 2.55187 R8 2.54375 0.00000 0.00000 0.00000 0.00000 2.54375 R9 2.73198 -0.00000 0.00000 0.00000 0.00000 2.73198 R10 2.49770 -0.00000 0.00000 0.00000 0.00000 2.49770 R11 2.56659 -0.00000 0.00000 -0.00000 -0.00000 2.56659 R12 2.49785 0.00000 0.00000 0.00000 0.00000 2.49786 R13 2.46561 0.00000 0.00000 0.00000 0.00000 2.46561 R14 2.60519 0.00000 0.00000 0.00000 0.00000 2.60519 R15 2.19787 0.00000 0.00000 0.00000 0.00000 2.19787 R16 2.04441 -0.00000 0.00000 -0.00000 -0.00000 2.04441 R17 2.04293 0.00000 0.00000 -0.00000 -0.00000 2.04293 R18 2.93706 0.00000 0.00000 0.00000 0.00000 2.93706 R19 2.06209 -0.00000 0.00000 -0.00000 -0.00000 2.06209 R20 2.06233 -0.00000 0.00000 -0.00000 -0.00000 2.06233 R21 2.95973 -0.00000 0.00000 -0.00000 -0.00000 2.95973 R22 2.88182 0.00000 0.00000 0.00000 0.00000 2.88182 R23 2.89967 -0.00000 0.00000 0.00000 0.00000 2.89967 R24 2.84265 0.00000 0.00000 0.00000 0.00000 2.84265 R25 2.06638 -0.00000 0.00000 -0.00000 -0.00000 2.06638 R26 2.06435 0.00000 0.00000 0.00000 0.00000 2.06435 R27 2.06555 -0.00000 0.00000 -0.00000 -0.00000 2.06555 R28 2.06492 0.00000 0.00000 -0.00000 -0.00000 2.06492 R29 2.59246 0.00000 0.00000 0.00000 0.00000 2.59246 R30 2.04197 0.00000 0.00000 -0.00000 -0.00000 2.04197 R31 2.77702 0.00000 0.00000 0.00000 0.00000 2.77702 R32 2.70086 -0.00000 0.00000 -0.00000 -0.00000 2.70086 R33 2.65142 0.00000 0.00000 0.00000 0.00000 2.65142 R34 2.65026 0.00000 0.00000 0.00000 0.00000 2.65026 R35 2.61765 -0.00000 0.00000 -0.00000 -0.00000 2.61765 R36 2.05050 0.00000 0.00000 -0.00000 -0.00000 2.05050 R37 2.65080 -0.00000 0.00000 0.00000 0.00000 2.65080 R38 2.04971 -0.00000 0.00000 -0.00000 -0.00000 2.04971 R39 2.64891 -0.00000 0.00000 -0.00000 -0.00000 2.64891 R40 2.61958 0.00000 0.00000 0.00000 0.00000 2.61958 R41 2.04993 -0.00000 0.00000 -0.00000 -0.00000 2.04993 R42 2.04882 0.00000 0.00000 -0.00000 -0.00000 2.04882 R43 2.63789 -0.00000 0.00000 -0.00000 -0.00000 2.63789 R44 2.63943 -0.00000 0.00000 -0.00000 -0.00000 2.63943 R45 2.62049 0.00000 0.00000 0.00000 0.00000 2.62049 R46 2.04610 0.00000 0.00000 0.00000 0.00000 2.04610 R47 2.61997 -0.00000 0.00000 0.00000 0.00000 2.61997 R48 2.62934 0.00000 0.00000 0.00000 0.00000 2.62934 R49 2.04877 0.00000 0.00000 0.00000 0.00000 2.04877 R50 2.61846 -0.00000 0.00000 -0.00000 -0.00000 2.61846 R51 2.04931 0.00000 0.00000 -0.00000 -0.00000 2.04931 A1 1.56409 0.00000 0.00000 0.00000 0.00000 1.56409 A2 1.85758 -0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000151 0.000006 NO RMS Displacement 0.000026 0.000004 NO Predicted change in Energy=-1.378659D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965005 7.977806 6.696180 2 9 0 -2.000555 10.814039 2.790447 3 9 0 2.384583 9.355866 -0.047437 4 8 0 1.084285 8.430113 4.473324 5 7 0 1.112238 11.209731 5.093613 6 7 0 2.117104 10.937283 5.953599 7 7 0 2.694615 12.634656 4.573016 8 7 0 -0.488043 7.380434 6.491701 9 7 0 3.764726 4.202468 11.976112 10 6 0 3.038856 11.816496 5.601010 11 6 0 1.474435 12.219234 4.280167 12 6 0 -0.110568 10.438706 5.111381 13 6 0 -0.054000 9.196429 4.179093 14 6 0 -1.351653 8.342121 4.377334 15 6 0 -1.365910 7.116382 3.454371 16 6 0 -1.473551 7.894175 5.808174 17 6 0 -2.183211 7.277919 8.052647 18 6 0 -0.863214 7.031637 7.771604 19 6 0 2.980869 4.684905 11.265097 20 6 0 0.124511 6.436285 8.682370 21 6 0 -0.109851 6.366543 10.063972 22 6 0 0.820452 5.791082 10.913777 23 6 0 2.016714 5.277022 10.391876 24 6 0 2.266439 5.348613 9.014414 25 6 0 1.326456 5.923458 8.173226 26 6 0 0.067771 9.647530 2.727444 27 6 0 1.184452 9.289980 1.969982 28 6 0 1.297006 9.716442 0.655295 29 6 0 0.330560 10.498854 0.042110 30 6 0 -0.788114 10.862853 0.785095 31 6 0 -0.898402 10.436320 2.098820 32 1 0 3.991812 11.872388 6.110091 33 1 0 0.826406 12.616654 3.511514 34 1 0 0.907645 7.989450 5.327673 35 1 0 -2.211413 8.975234 4.141370 36 1 0 -2.733405 7.070021 8.959112 37 1 0 -1.019852 6.780917 10.485375 38 1 0 0.631551 5.744479 11.980846 39 1 0 3.191785 4.951563 8.610892 40 1 0 1.515280 5.972395 7.106726 41 1 0 1.959302 8.679497 2.416373 42 1 0 0.452546 10.813412 -0.988220 43 1 0 -1.576572 11.472910 0.358251 44 1 0 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6.342575 9.528587 4.981529 5.922416 18 C 2.543481 6.357045 8.779956 4.077638 5.341396 19 C 8.189727 11.584497 12.253443 7.984472 9.173459 20 C 3.983259 7.641688 9.478470 4.755269 6.053145 21 C 4.700010 8.732648 10.835075 6.077797 7.046591 22 C 6.074502 9.958748 11.631956 6.965165 7.957462 23 C 6.765348 10.226374 11.213900 6.770573 8.005417 24 C 6.297212 9.317504 9.909045 5.613789 7.145458 25 C 4.981832 7.997568 8.971084 4.475627 6.121649 26 C 5.266553 2.375434 3.626658 2.358708 3.021612 27 C 6.424697 3.624940 2.348326 2.648797 3.667115 28 C 7.594727 4.078909 1.344125 4.034506 4.686440 29 C 7.841752 3.617567 2.352329 4.948075 5.160819 30 C 6.928439 2.343892 3.609727 4.798661 4.721757 31 C 5.608106 1.354903 4.068389 3.687029 3.689122 32 H 7.994284 6.931710 6.843334 4.793952 3.124786 33 H 6.784969 3.429441 5.072158 4.303337 2.136391 34 H 4.107355 4.782619 5.739359 0.977393 3.235252 35 H 2.844260 2.291431 6.230102 3.356930 4.116600 36 H 2.449199 7.253080 10.608337 6.045403 6.846039 37 H 4.424270 8.742983 11.364887 6.579665 7.295978 38 H 6.771312 10.820899 12.680490 7.986268 8.805341 39 H 7.122523 9.757387 9.747621 5.801838 7.473984 40 H 4.925767 7.377864 7.961508 3.627801 5.625368 41 H 6.561853 4.514052 2.590116 2.249198 3.779844 42 H 8.875265 4.505112 2.596591 5.992302 6.130331 43 H 7.369725 2.555280 4.509679 5.768241 5.451845 44 H 4.154750 2.315654 6.152686 3.361341 2.072820 45 H 3.493938 3.843431 6.773109 2.724635 2.043143 46 H 4.209972 4.652465 5.472922 2.626612 5.185003 47 H 3.464766 4.390635 6.573838 3.943767 5.962004 48 H 4.611182 3.469975 4.882247 3.361992 5.264101 6 7 8 9 10 6 N 0.000000 7 N 2.262875 0.000000 8 N 4.441567 6.435644 0.000000 9 N 9.183847 11.271768 7.633104 0.000000 10 C 1.321727 1.358182 5.736810 9.957019 0.000000 11 C 2.203814 1.321808 5.670642 11.346432 2.086681 12 C 2.433194 3.602928 3.376506 10.051522 3.472307 13 C 3.300475 4.419442 2.972270 10.015778 4.295620 14 C 4.609962 5.902240 2.478147 10.052635 5.731076 15 C 5.742544 6.941944 3.172656 10.365055 6.789778 16 C 4.708976 6.432059 1.304747 8.894476 5.982419 17 C 6.024089 8.037142 2.306654 7.760793 7.340244 18 C 5.238464 7.367695 1.378609 6.862937 6.544654 19 C 8.249262 10.395404 6.487260 1.163064 9.107405 20 C 5.628108 7.868420 2.462858 5.393499 6.850902 21 C 6.538055 8.792319 3.732576 4.832374 7.715852 22 C 7.264162 9.515894 4.877802 3.510128 8.333812 23 C 7.193534 9.404970 5.090139 2.592299 8.170795 24 C 6.373706 8.543757 4.252006 3.511433 7.354010 25 C 5.539884 7.737800 2.871013 4.834140 6.654059 26 C 4.033771 4.385131 4.429253 11.351389 4.667884 27 C 4.410517 4.499250 5.185513 11.517952 4.796506 28 C 5.498640 5.081124 6.535057 12.831774 5.648395 29 C 6.191095 5.538910 7.210539 13.923303 6.322374 30 C 5.929525 5.442154 6.691983 13.795939 6.224803 31 C 4.919711 4.885089 5.366957 12.576428 5.447221 32 H 2.100819 2.150900 6.355500 9.658646 1.081856 33 H 3.232641 2.148794 6.166626 12.291527 3.146614 34 H 3.247198 5.033956 1.916718 8.167367 4.388970 35 H 5.086243 6.135699 3.322264 10.948822 6.145620 36 H 6.893204 8.925604 3.350541 7.716919 8.192977 37 H 6.903105 9.111505 4.073288 5.635857 8.104763 38 H 8.093194 10.325053 5.836142 3.492077 9.130543 39 H 6.636640 8.693765 4.891986 3.494869 7.497338 40 H 5.132447 7.224697 2.524706 5.648323 6.224306 41 H 4.199341 4.564546 4.928017 10.709432 4.598708 42 H 7.139675 6.266671 8.283675 14.924778 7.149345 43 H 6.725925 6.112033 7.453353 14.709299 6.993336 44 H 3.260676 3.958123 4.089060 10.982974 4.117751 45 H 2.519280 4.186327 2.765976 9.227466 3.748312 46 H 5.644315 6.975022 2.990954 9.638837 6.676215 47 H 6.640196 7.930150 3.470090 10.544170 7.749320 48 H 6.089324 6.953956 4.179881 11.327725 6.994906 11 12 13 14 15 11 C 0.000000 12 C 2.524566 0.000000 13 C 3.388757 1.554224 0.000000 14 C 4.798773 2.544560 1.566220 0.000000 15 C 5.898186 3.919107 2.563772 1.534438 0.000000 16 C 5.452665 2.969491 2.522875 1.504267 2.481317 17 C 7.212945 4.789308 4.818573 3.915603 4.673138 18 C 6.675769 4.387639 4.271684 3.671105 4.347227 19 C 10.383867 8.973931 8.931726 8.921169 9.263585 20 C 7.392170 5.369041 5.284862 4.934026 5.478673 21 C 8.379520 6.411760 6.530174 6.146774 6.769546 22 C 9.260325 7.492330 7.597172 7.345130 7.885387 23 C 9.265061 7.684526 7.632056 7.544232 7.934378 24 C 8.381277 6.840532 6.600792 6.599560 6.872630 25 C 7.403688 5.641577 5.345194 5.237461 5.562327 26 C 3.317124 2.518118 1.524993 2.537911 2.998429 27 C 3.741868 3.586786 2.534302 3.622928 3.665008 28 C 4.408530 4.728597 3.809564 4.770506 4.656851 29 C 4.714793 5.088783 4.354173 5.125963 5.095356 30 C 4.378861 4.399513 3.851638 4.424460 4.636263 31 C 3.683396 3.113873 2.564737 3.127736 3.616362 32 H 3.131471 4.458967 5.220929 6.634595 7.640525 33 H 1.081069 2.860236 3.594261 4.874958 5.921360 34 H 4.394268 2.661276 1.923745 2.476277 3.072549 35 H 4.912054 2.737923 2.169051 1.093480 2.154570 36 H 8.130981 5.747378 5.877875 4.951785 5.672245 37 H 8.619824 6.563995 6.821786 6.313131 7.047503 38 H 10.096206 8.353207 8.558814 8.276125 8.864127 39 H 8.632700 7.298003 6.942251 7.075431 7.214480 40 H 6.856683 5.154873 4.629047 4.613512 4.790580 41 H 4.029709 3.826518 2.725396 3.862850 3.818088 42 H 5.547656 6.136989 5.438046 6.176697 6.058996 43 H 5.024646 5.080452 4.701003 5.099555 5.348802 44 H 2.722210 1.091211 2.189402 2.814674 4.226146 45 H 3.301000 1.091335 2.177555 2.731169 4.177299 46 H 6.082125 4.225622 2.786890 2.169896 1.092406 47 H 6.849151 4.711693 3.515118 2.171809 1.093040 48 H 5.881382 4.241643 2.830941 2.174930 1.092708 16 17 18 19 20 16 C 0.000000 17 C 2.433321 0.000000 18 C 2.229695 1.371871 0.000000 19 C 7.740755 6.611450 5.699879 0.000000 20 C 3.597256 2.535839 1.469538 4.230436 0.000000 21 C 4.722833 3.029002 2.502970 3.717951 1.403073 22 C 5.979351 4.406669 3.774515 2.452439 2.424829 23 C 6.327856 5.207201 4.270654 1.429235 2.801202 24 C 5.545033 4.944350 3.764556 2.452854 2.425106 25 C 4.161398 3.763889 2.486768 3.718974 1.402459 26 C 3.865336 6.248181 5.757880 10.295888 6.765830 27 C 4.872881 7.237980 6.553767 10.527725 7.370427 28 C 6.127708 8.531068 7.906742 11.862532 8.750320 29 C 6.579259 8.992339 8.555218 12.914394 9.549922 30 C 5.874878 8.222856 7.968385 12.735883 9.099140 31 C 4.533498 6.861071 6.616160 11.495571 7.771085 32 H 6.766648 7.938109 7.054415 8.902584 7.150094 33 H 5.732909 7.627698 7.224651 11.299221 8.088718 34 H 2.431060 4.181525 3.166409 7.104314 3.778837 35 H 2.119283 4.263773 4.332875 9.803785 5.702936 36 H 3.492116 1.080562 2.215686 6.607516 2.940390 37 H 4.829223 2.742002 2.729826 4.583340 2.163138 38 H 6.866916 5.070017 4.648529 2.674750 3.408171 39 H 6.187047 5.883379 4.634019 2.675892 3.408471 40 H 3.783199 4.034600 2.687246 4.593216 2.152228 41 H 4.889327 7.133892 6.273797 9.762186 6.903707 42 H 7.643479 10.059036 9.631592 13.931791 10.620130 43 H 6.520707 8.784629 8.671308 13.631089 9.876854 44 H 3.383731 5.143338 5.012091 9.889194 6.133647 45 H 2.554147 3.924901 3.538974 8.136075 4.485799 46 H 2.767143 4.797973 4.189080 8.574515 5.085191 47 H 2.690778 4.482557 4.395139 9.433943 5.581216 48 H 3.436310 5.707168 5.403769 10.242327 6.526814 21 22 23 24 25 21 C 0.000000 22 C 1.385203 0.000000 23 C 2.411816 1.402741 0.000000 24 C 2.790073 2.427805 1.401745 0.000000 25 C 2.415414 2.790015 2.411793 1.386223 0.000000 26 C 8.038723 9.080461 9.035665 7.927220 6.716364 27 C 8.702550 9.610736 9.366151 8.144268 7.059311 28 C 10.085845 10.994181 10.725084 9.481171 8.420622 29 C 10.849316 11.857329 11.714448 10.524963 9.383022 30 C 10.333170 11.441178 11.461187 10.366235 9.135289 31 C 8.979339 10.111190 10.192695 9.150214 7.887605 32 H 7.922824 8.373482 8.107623 7.346540 6.837428 33 H 9.103580 10.068861 10.130469 9.229302 8.171932 34 H 5.108978 6.003747 5.850936 4.734174 3.541313 35 H 6.804340 8.074436 8.403728 7.546529 6.171362 36 H 2.932342 4.252799 5.275536 5.288170 4.291235 37 H 1.085076 2.133078 3.389864 3.874911 3.403885 38 H 2.147335 1.084662 2.159171 3.410174 3.874649 39 H 3.874843 3.410468 2.158383 1.084778 2.148391 40 H 3.397309 3.874183 3.395171 2.143039 1.084191 41 H 8.253297 9.046866 8.671146 7.397517 6.413859 42 H 11.926520 12.923494 12.751660 11.541531 10.421490 43 H 11.064686 12.224894 12.327788 11.278516 10.014880 44 H 7.098124 8.256975 8.570630 7.793870 6.557328 45 H 5.426022 6.527697 6.827934 6.109298 4.918562 46 H 6.442093 7.429284 7.308234 6.150787 4.920439 47 H 6.779013 7.935139 8.090051 7.124720 5.812751 48 H 7.832577 8.935467 8.935622 7.822569 6.540389 26 27 28 29 30 26 C 0.000000 27 C 1.395910 0.000000 28 C 2.410304 1.386701 0.000000 29 C 2.829280 2.430473 1.386428 0.000000 30 C 2.445868 2.787276 2.383030 1.391386 0.000000 31 C 1.396727 2.380961 2.724299 2.396730 1.385629 32 H 5.638297 5.629441 6.454834 7.218847 7.226509 33 H 3.163224 3.683922 4.097643 4.094839 3.621582 34 H 3.196218 3.611383 4.996521 5.879397 5.636227 35 H 2.765113 4.043005 5.001111 5.058357 4.105298 36 H 7.302317 8.314190 9.602142 10.032831 9.218692 37 H 8.341816 9.146927 10.517395 11.167293 10.526696 38 H 10.058684 10.634551 12.020293 12.854108 12.391854 39 H 8.150247 8.182477 9.464977 10.601088 10.584236 40 H 5.897458 6.123884 7.462339 8.473558 8.317766 41 H 2.147496 1.082750 2.148322 3.405875 3.869937 42 H 3.913246 3.406977 2.148860 1.084163 2.164793 43 H 3.413056 3.871190 3.380956 2.164689 1.084449 44 H 2.742013 3.991974 4.931934 4.989355 4.054718 45 H 3.462761 4.491335 5.717433 6.141307 5.436163 46 H 3.324126 3.653948 4.733631 5.438515 5.221744 47 H 4.007962 4.727076 5.638550 5.958996 5.404777 48 H 2.666613 3.192118 3.927452 4.234299 3.845795 31 32 33 34 35 31 C 0.000000 32 H 6.485890 0.000000 33 H 3.118416 4.162490 0.000000 34 H 4.435591 5.020107 4.971523 0.000000 35 H 2.833864 7.123859 4.783827 3.479598 0.000000 36 H 7.858932 8.741178 8.550656 5.223978 5.207010 37 H 9.149373 8.377527 9.278966 5.637170 6.817715 38 H 11.045749 9.127343 10.908453 7.027150 8.943020 39 H 9.445595 7.402153 9.505382 5.022507 8.084621 40 H 7.129629 6.475833 7.585926 2.757311 5.630153 41 H 3.369531 5.288592 4.240754 3.171405 4.523045 42 H 3.390734 8.002116 4.862002 6.933425 6.065334 43 H 2.136356 8.015619 4.126200 6.557514 4.577489 44 H 2.809095 5.155180 2.682109 3.643060 2.561367 45 H 4.107627 4.597729 3.789306 2.556659 3.021117 46 H 4.247831 7.419812 6.259196 2.651606 3.062893 47 H 4.427760 8.597277 6.840033 3.881779 2.513497 48 H 3.064318 7.889443 5.744992 3.746691 2.475770 36 37 38 39 40 36 H 0.000000 37 H 2.312860 0.000000 38 H 4.712841 2.457188 0.000000 39 H 6.302142 4.959648 4.305822 0.000000 40 H 4.763134 4.300683 4.958827 2.472909 0.000000 41 H 8.210928 8.808448 10.092393 7.334069 5.433688 42 H 11.095616 12.250402 13.925617 11.576168 9.491734 43 H 9.731316 11.175123 13.144408 11.548648 9.238893 44 H 6.034513 7.109566 9.064495 8.308918 6.115118 45 H 4.830503 5.527248 7.346053 6.681085 4.607091 46 H 5.808962 6.878071 8.454565 6.377231 4.041252 47 H 5.372682 6.965338 8.864402 7.543126 5.155864 48 H 6.703277 8.112588 9.924789 8.087703 5.702734 41 42 43 44 45 41 H 0.000000 42 H 4.291289 0.000000 43 H 4.953930 2.522942 0.000000 44 H 4.477062 5.989581 4.533645 0.000000 45 H 4.567112 7.200578 6.087146 1.772236 0.000000 46 H 3.494828 6.393026 6.056471 4.767278 4.408128 47 H 4.896580 6.872467 5.984036 4.909724 4.823196 48 H 3.556773 5.130744 4.542090 4.415797 4.737550 46 47 48 46 H 0.000000 47 H 1.775401 0.000000 48 H 1.774650 1.771091 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2295882 0.0722157 0.0655256 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2351019674 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-53453.chk" B after Tr= -0.000024 -0.000006 0.000010 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40649283. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1330. Iteration 1 A*A^-1 deviation from orthogonality is 2.39D-15 for 1350 735. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1330. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2254 200. Error on total polarization charges = 0.00935 SCF Done: E(RAPF) = -1794.20712089 A.U. after 4 cycles NFock= 4 Conv=0.34D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000100 0.000000227 0.000000068 2 9 0.000000236 0.000000805 0.000000466 3 9 -0.000000040 0.000000715 0.000000079 4 8 0.000000022 0.000000063 -0.000000299 5 7 0.000000220 0.000000049 0.000000331 6 7 0.000000551 -0.000000399 0.000000537 7 7 0.000000366 -0.000000199 0.000000656 8 7 -0.000000223 0.000000003 -0.000000258 9 7 -0.000000526 -0.000001606 -0.000000944 10 6 0.000000494 -0.000000460 0.000000468 11 6 0.000000590 0.000000103 0.000000712 12 6 0.000000326 -0.000000012 0.000000297 13 6 0.000000129 0.000000486 0.000000151 14 6 -0.000000030 0.000000287 0.000000022 15 6 -0.000000255 0.000000604 -0.000000160 16 6 0.000000017 0.000000139 -0.000000096 17 6 -0.000000109 -0.000000028 -0.000000267 18 6 -0.000000162 -0.000000350 -0.000000013 19 6 -0.000000150 -0.000001559 -0.000000536 20 6 -0.000000206 -0.000000524 -0.000000361 21 6 -0.000000217 -0.000000719 -0.000000518 22 6 -0.000000259 -0.000001015 -0.000000536 23 6 -0.000000440 -0.000001074 -0.000000609 24 6 -0.000000449 -0.000000858 -0.000000799 25 6 -0.000000300 -0.000000644 -0.000000463 26 6 0.000000151 0.000000508 0.000000223 27 6 0.000000081 0.000000477 0.000000074 28 6 -0.000000033 0.000000723 0.000000232 29 6 0.000000206 0.000000981 0.000000336 30 6 0.000000239 0.000000982 0.000000434 31 6 0.000000080 0.000000829 0.000000323 32 1 0.000000486 -0.000000626 0.000000498 33 1 0.000000542 0.000000275 0.000000745 34 1 -0.000000133 -0.000000147 0.000000145 35 1 0.000000021 0.000000652 0.000000134 36 1 -0.000000072 -0.000000221 -0.000000158 37 1 -0.000000109 -0.000000683 -0.000000265 38 1 -0.000000211 -0.000001205 -0.000000465 39 1 -0.000000398 -0.000001004 -0.000000702 40 1 -0.000000328 -0.000000482 -0.000000496 41 1 -0.000000076 0.000000333 -0.000000005 42 1 0.000000158 0.000001125 0.000000426 43 1 0.000000267 0.000001184 0.000000586 44 1 0.000000331 0.000000303 0.000000434 45 1 0.000000210 0.000000004 0.000000374 46 1 -0.000000330 0.000000466 -0.000000344 47 1 -0.000000338 0.000000685 -0.000000296 48 1 -0.000000232 0.000000803 -0.000000160 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001606 RMS 0.000000501 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000273 RMS 0.000000049 Search for a local minimum. Step number 84 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 84 DE= 8.19D-12 DEPred=-1.38D-11 R=-5.94D-01 Trust test=-5.94D-01 RLast= 9.06D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 0 -1 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 -1 0 ITU= 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 0 -1 -1 0 0 0 -1 ITU= 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 0 0 -1 0 ITU= 0 -1 0 0 0 0 0 0 0 0 0 1 0 0 1 1 -1 1 -1 1 ITU= -1 -1 1 0 Eigenvalues --- 0.00213 0.00265 0.00299 0.00393 0.00483 Eigenvalues --- 0.00809 0.00945 0.01279 0.01447 0.01637 Eigenvalues --- 0.01795 0.01927 0.02048 0.02067 0.02080 Eigenvalues --- 0.02129 0.02142 0.02154 0.02175 0.02186 Eigenvalues --- 0.02195 0.02202 0.02213 0.02229 0.02233 Eigenvalues --- 0.02255 0.02260 0.02282 0.02300 0.02412 Eigenvalues --- 0.02469 0.02495 0.03118 0.04587 0.04687 Eigenvalues --- 0.04894 0.05101 0.05486 0.05559 0.05583 Eigenvalues --- 0.05800 0.06063 0.06139 0.06633 0.07266 Eigenvalues --- 0.07394 0.08475 0.08612 0.09886 0.12582 Eigenvalues --- 0.15094 0.15493 0.15786 0.15933 0.15949 Eigenvalues --- 0.15995 0.16001 0.16002 0.16011 0.16017 Eigenvalues --- 0.16022 0.16117 0.16168 0.16910 0.18572 Eigenvalues --- 0.19108 0.19274 0.20737 0.21963 0.22048 Eigenvalues --- 0.22261 0.22808 0.22993 0.23359 0.23744 Eigenvalues --- 0.23967 0.24527 0.24687 0.24837 0.24969 Eigenvalues --- 0.25071 0.25165 0.25816 0.26315 0.26576 Eigenvalues --- 0.27197 0.28432 0.29392 0.29748 0.30965 Eigenvalues --- 0.32135 0.33560 0.34447 0.34493 0.34529 Eigenvalues --- 0.34641 0.34683 0.34814 0.34942 0.35350 Eigenvalues --- 0.35415 0.35439 0.35463 0.35495 0.35563 Eigenvalues --- 0.35688 0.35975 0.36037 0.36445 0.36981 Eigenvalues --- 0.39451 0.40846 0.41206 0.42013 0.42329 Eigenvalues --- 0.42886 0.44113 0.45340 0.45576 0.46511 Eigenvalues --- 0.46757 0.46821 0.47114 0.47340 0.47536 Eigenvalues --- 0.47931 0.48389 0.49122 0.51346 0.51419 Eigenvalues --- 0.52474 0.53758 0.54061 0.56138 0.59210 Eigenvalues --- 0.64446 0.67632 1.26484 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 84 83 82 81 80 79 78 77 76 75 RFO step: Lambda=-3.69671865D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.13253145D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002750 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28399 0.00000 0.00000 0.00000 0.00000 3.28399 R2 3.24078 -0.00000 0.00000 0.00000 0.00000 3.24078 R3 2.56039 0.00000 0.00000 0.00000 0.00000 2.56040 R4 2.54003 -0.00000 0.00000 0.00000 0.00000 2.54003 R5 2.65202 0.00000 0.00000 0.00000 0.00000 2.65202 R6 1.84701 0.00000 0.00000 0.00000 0.00000 1.84701 R7 2.55187 0.00000 0.00000 0.00000 0.00000 2.55187 R8 2.54375 -0.00000 0.00000 -0.00000 -0.00000 2.54375 R9 2.73198 -0.00000 0.00000 -0.00000 -0.00000 2.73198 R10 2.49770 -0.00000 0.00000 -0.00000 -0.00000 2.49770 R11 2.56659 0.00000 0.00000 0.00000 0.00000 2.56659 R12 2.49786 -0.00000 0.00000 -0.00000 -0.00000 2.49785 R13 2.46561 -0.00000 0.00000 -0.00000 -0.00000 2.46561 R14 2.60519 0.00000 0.00000 -0.00000 -0.00000 2.60519 R15 2.19787 -0.00000 0.00000 -0.00000 -0.00000 2.19787 R16 2.04441 -0.00000 0.00000 -0.00000 -0.00000 2.04441 R17 2.04293 -0.00000 0.00000 0.00000 0.00000 2.04293 R18 2.93706 -0.00000 0.00000 -0.00000 -0.00000 2.93706 R19 2.06209 0.00000 0.00000 0.00000 0.00000 2.06209 R20 2.06233 0.00000 0.00000 0.00000 0.00000 2.06233 R21 2.95973 0.00000 0.00000 0.00000 0.00000 2.95973 R22 2.88182 0.00000 0.00000 -0.00000 -0.00000 2.88182 R23 2.89967 -0.00000 0.00000 -0.00000 -0.00000 2.89967 R24 2.84265 0.00000 0.00000 -0.00000 -0.00000 2.84265 R25 2.06638 0.00000 0.00000 0.00000 0.00000 2.06638 R26 2.06435 -0.00000 0.00000 -0.00000 -0.00000 2.06435 R27 2.06555 0.00000 0.00000 0.00000 0.00000 2.06555 R28 2.06492 0.00000 0.00000 0.00000 0.00000 2.06492 R29 2.59246 -0.00000 0.00000 -0.00000 -0.00000 2.59246 R30 2.04197 0.00000 0.00000 0.00000 0.00000 2.04197 R31 2.77702 -0.00000 0.00000 -0.00000 -0.00000 2.77702 R32 2.70086 0.00000 0.00000 0.00000 0.00000 2.70086 R33 2.65142 -0.00000 0.00000 -0.00000 -0.00000 2.65142 R34 2.65026 -0.00000 0.00000 -0.00000 -0.00000 2.65026 R35 2.61765 0.00000 0.00000 0.00000 0.00000 2.61765 R36 2.05050 0.00000 0.00000 0.00000 0.00000 2.05050 R37 2.65080 0.00000 0.00000 -0.00000 -0.00000 2.65080 R38 2.04971 0.00000 0.00000 0.00000 0.00000 2.04971 R39 2.64891 0.00000 0.00000 0.00000 0.00000 2.64891 R40 2.61958 -0.00000 0.00000 -0.00000 -0.00000 2.61958 R41 2.04993 0.00000 0.00000 0.00000 0.00000 2.04993 R42 2.04882 0.00000 0.00000 0.00000 0.00000 2.04882 R43 2.63789 0.00000 0.00000 0.00000 0.00000 2.63789 R44 2.63943 0.00000 0.00000 0.00000 0.00000 2.63943 R45 2.62049 -0.00000 0.00000 -0.00000 -0.00000 2.62049 R46 2.04610 -0.00000 0.00000 -0.00000 -0.00000 2.04610 R47 2.61997 -0.00000 0.00000 -0.00000 -0.00000 2.61997 R48 2.62934 0.00000 0.00000 -0.00000 -0.00000 2.62934 R49 2.04877 -0.00000 0.00000 -0.00000 -0.00000 2.04877 R50 2.61846 0.00000 0.00000 0.00000 0.00000 2.61846 R51 2.04931 0.00000 0.00000 0.00000 0.00000 2.04931 A1 1.56409 -0.00000 0.00000 -0.00000 -0.00000 1.56409 A2 1.85758 -0.00000 0.00000 0.00000 0.00000 1.85758 A3 1.91338 -0.00000 0.00000 -0.00000 -0.00000 1.91338 A4 2.11061 0.00000 0.00000 0.00000 0.00000 2.11061 A5 2.25878 -0.00000 0.00000 -0.00000 -0.00000 2.25878 A6 1.78734 -0.00000 0.00000 -0.00000 -0.00000 1.78733 A7 1.78476 0.00000 0.00000 -0.00000 -0.00000 1.78476 A8 1.96107 0.00000 0.00000 -0.00000 -0.00000 1.96107 A9 2.01072 0.00000 0.00000 0.00000 0.00000 2.01072 A10 2.12132 0.00000 0.00000 0.00000 0.00000 2.12132 A11 2.15113 -0.00000 0.00000 -0.00000 -0.00000 2.15113 A12 1.92858 0.00000 0.00000 0.00000 0.00000 1.92858 A13 2.14607 -0.00000 0.00000 -0.00000 -0.00000 2.14607 A14 2.20848 -0.00000 0.00000 -0.00000 -0.00000 2.20848 A15 1.96939 0.00000 0.00000 0.00000 0.00000 1.96939 A16 1.89858 -0.00000 0.00000 -0.00000 -0.00000 1.89858 A17 1.85784 -0.00000 0.00000 0.00000 0.00000 1.85784 A18 1.92835 -0.00000 0.00000 -0.00000 -0.00000 1.92835 A19 1.91199 -0.00000 0.00000 0.00000 0.00000 1.91199 A20 1.89515 0.00000 0.00000 -0.00000 -0.00000 1.89515 A21 1.91794 0.00000 0.00000 0.00000 0.00000 1.91794 A22 1.92584 0.00000 0.00000 -0.00000 -0.00000 1.92584 A23 1.87165 -0.00000 0.00000 0.00000 0.00000 1.87165 A24 1.90700 -0.00000 0.00000 -0.00000 -0.00000 1.90699 A25 1.91502 0.00000 0.00000 -0.00000 -0.00000 1.91502 A26 1.92623 0.00000 0.00000 0.00000 0.00000 1.92623 A27 1.94689 0.00000 0.00000 -0.00000 -0.00000 1.94689 A28 1.92833 -0.00000 0.00000 -0.00000 -0.00000 1.92833 A29 1.88421 -0.00000 0.00000 0.00000 0.00000 1.88421 A30 1.91082 0.00000 0.00000 0.00000 0.00000 1.91082 A31 1.90224 0.00000 0.00000 0.00000 0.00000 1.90224 A32 1.89015 -0.00000 0.00000 0.00000 0.00000 1.89015 A33 1.92431 -0.00000 0.00000 0.00000 0.00000 1.92431 A34 1.92629 0.00000 0.00000 0.00000 0.00000 1.92629 A35 1.93096 -0.00000 0.00000 -0.00000 -0.00000 1.93095 A36 1.89643 0.00000 0.00000 0.00000 0.00000 1.89643 A37 1.89567 0.00000 0.00000 -0.00000 -0.00000 1.89567 A38 1.88930 0.00000 0.00000 0.00000 0.00000 1.88930 A39 1.98177 -0.00000 0.00000 0.00000 0.00000 1.98177 A40 2.14274 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2.09597 A59 2.09304 -0.00000 0.00000 0.00000 0.00000 2.09304 A60 2.09057 0.00000 0.00000 -0.00000 -0.00000 2.09057 A61 2.09303 -0.00000 0.00000 -0.00000 -0.00000 2.09303 A62 2.09958 0.00000 0.00000 0.00000 0.00000 2.09958 A63 2.10886 -0.00000 0.00000 -0.00000 -0.00000 2.10886 A64 2.08274 0.00000 0.00000 -0.00000 -0.00000 2.08274 A65 2.09156 0.00000 0.00000 0.00000 0.00000 2.09156 A66 2.09976 -0.00000 0.00000 -0.00000 -0.00000 2.09976 A67 2.14152 0.00000 0.00000 0.00000 0.00000 2.14152 A68 2.04182 -0.00000 0.00000 -0.00000 -0.00000 2.04182 A69 2.09510 -0.00000 0.00000 -0.00000 -0.00000 2.09510 A70 2.08655 -0.00000 0.00000 0.00000 0.00000 2.08655 A71 2.10154 0.00000 0.00000 0.00000 0.00000 2.10154 A72 2.07013 0.00000 0.00000 0.00000 0.00000 2.07013 A73 2.07623 -0.00000 0.00000 -0.00000 -0.00000 2.07623 A74 2.13682 0.00000 0.00000 0.00000 0.00000 2.13682 A75 2.06226 0.00000 0.00000 -0.00000 -0.00000 2.06226 A76 2.10090 -0.00000 0.00000 -0.00000 -0.00000 2.10090 A77 2.12003 0.00000 0.00000 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0.00000 -0.00000 -0.00000 3.13882 D122 -0.00061 -0.00000 0.00000 -0.00000 -0.00000 -0.00061 D123 -0.00349 0.00000 0.00000 -0.00000 -0.00000 -0.00349 D124 3.14026 -0.00000 0.00000 -0.00000 -0.00000 3.14026 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000162 0.000006 NO RMS Displacement 0.000028 0.000004 NO Predicted change in Energy=-1.526038D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965002 7.977808 6.696178 2 9 0 -2.000555 10.814031 2.790447 3 9 0 2.384596 9.355882 -0.047431 4 8 0 1.084289 8.430108 4.473324 5 7 0 1.112230 11.209734 5.093614 6 7 0 2.117112 10.937279 5.953579 7 7 0 2.694584 12.634688 4.573023 8 7 0 -0.488043 7.380426 6.491698 9 7 0 3.764717 4.202456 11.976112 10 6 0 3.038850 11.816509 5.600994 11 6 0 1.474404 12.219258 4.280183 12 6 0 -0.110569 10.438698 5.111384 13 6 0 -0.053996 9.196425 4.179093 14 6 0 -1.351648 8.342113 4.377330 15 6 0 -1.365899 7.116374 3.454368 16 6 0 -1.473549 7.894168 5.808170 17 6 0 -2.183208 7.277923 8.052647 18 6 0 -0.863213 7.031636 7.771602 19 6 0 2.980863 4.684895 11.265098 20 6 0 0.124511 6.436283 8.682369 21 6 0 -0.109832 6.366584 10.063976 22 6 0 0.820469 5.791121 10.913782 23 6 0 2.016709 5.277015 10.391876 24 6 0 2.266415 5.348563 9.014408 25 6 0 1.326434 5.923411 8.173219 26 6 0 0.067776 9.647530 2.727446 27 6 0 1.184460 9.289985 1.969985 28 6 0 1.297015 9.716452 0.655300 29 6 0 0.330568 10.498861 0.042115 30 6 0 -0.788110 10.862854 0.785098 31 6 0 -0.898398 10.436318 2.098822 32 1 0 3.991812 11.872401 6.110062 33 1 0 0.826359 12.616687 3.511549 34 1 0 0.907649 7.989445 5.327673 35 1 0 -2.211409 8.975224 4.141364 36 1 0 -2.733400 7.070027 8.959114 37 1 0 -1.019815 6.780997 10.485382 38 1 0 0.631584 5.744552 11.980856 39 1 0 3.191744 4.951477 8.610883 40 1 0 1.515243 5.972316 7.106716 41 1 0 1.959312 8.679505 2.416377 42 1 0 0.452555 10.813421 -0.988215 43 1 0 -1.576569 11.472908 0.358253 44 1 0 -0.940314 11.089419 4.830621 45 1 0 -0.256495 10.114572 6.143208 46 1 0 -0.483917 6.497373 3.634079 47 1 0 -2.259244 6.513436 3.636407 48 1 0 -1.368436 7.423864 2.405819 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.922301 0.000000 3 F 8.717427 5.423033 0.000000 4 O 4.641381 4.246342 4.794275 0.000000 5 N 5.444023 3.892375 5.611241 2.848133 0.000000 6 N 5.927715 5.193821 6.211641 3.089302 1.350393 7 N 7.630546 5.341975 5.674086 4.503496 2.192111 8 N 2.556170 5.270350 7.410444 2.765482 4.379396 9 N 9.349872 12.701485 13.154015 9.019400 10.173811 10 C 7.209805 5.856597 6.195760 4.069356 2.082660 11 C 6.598125 4.033524 5.268359 3.814072 1.346097 12 C 4.088440 3.016566 5.831955 2.422652 1.445700 13 C 4.036669 2.886880 4.882178 1.403391 2.499969 14 C 2.848277 3.008264 5.879265 2.439416 3.847988 15 C 3.715983 3.810019 5.598589 2.961012 5.058048 16 C 1.737811 4.232019 7.163096 2.934549 4.264952 17 C 1.714949 6.342568 9.528589 4.981528 5.922409 18 C 2.543481 6.357041 8.779958 4.077638 5.341395 19 C 8.189726 11.584495 12.253446 7.984473 9.173469 20 C 3.983259 7.641684 9.478473 4.755268 6.053147 21 C 4.700011 8.732631 10.835064 6.077783 7.046562 22 C 6.074502 9.958733 11.631947 6.965153 7.957440 23 C 6.765346 10.226371 11.213903 6.770573 8.005425 24 C 6.297210 9.317514 9.909061 5.613803 7.145495 25 C 4.981830 7.997578 8.971100 4.475644 6.121688 26 C 5.266550 2.375434 3.626658 2.358708 3.021609 27 C 6.424698 3.624940 2.348326 2.648797 3.667112 28 C 7.594727 4.078909 1.344125 4.034506 4.686435 29 C 7.841750 3.617567 2.352329 4.948076 5.160812 30 C 6.928435 2.343892 3.609727 4.798661 4.721750 31 C 5.608102 1.354903 4.068389 3.687029 3.689116 32 H 7.994289 6.931699 6.843298 4.793953 3.124786 33 H 6.784945 3.429431 5.072208 4.303369 2.136391 34 H 4.107355 4.782619 5.739360 0.977393 3.235259 35 H 2.844260 2.291429 6.230101 3.356930 4.116600 36 H 2.449201 7.253073 10.608339 6.045402 6.846031 37 H 4.424271 8.742953 11.364866 6.579640 7.295923 38 H 6.771314 10.820877 12.680474 7.986250 8.805302 39 H 7.122520 9.757406 9.747649 5.801864 7.474045 40 H 4.925762 7.377886 7.961539 3.627839 5.625438 41 H 6.561855 4.514052 2.590116 2.249198 3.779842 42 H 8.875263 4.505112 2.596590 5.992302 6.130324 43 H 7.369719 2.555279 4.509679 5.768241 5.451838 44 H 4.154731 2.315655 6.152687 3.361341 2.072818 45 H 3.493930 3.843435 6.773107 2.724635 2.043144 46 H 4.209978 4.652466 5.472929 2.626608 5.185005 47 H 3.464776 4.390635 6.573842 3.943764 5.962005 48 H 4.611188 3.469977 4.882251 3.361988 5.264101 6 7 8 9 10 6 N 0.000000 7 N 2.262876 0.000000 8 N 4.441577 6.435658 0.000000 9 N 9.183864 11.271799 7.633103 0.000000 10 C 1.321727 1.358182 5.736824 9.957049 0.000000 11 C 2.203814 1.321808 5.670651 11.346452 2.086681 12 C 2.433195 3.602927 3.376504 10.051520 3.472307 13 C 3.300468 4.419449 2.972270 10.015778 4.295619 14 C 4.609962 5.902244 2.478146 10.052634 5.731078 15 C 5.742538 6.941952 3.172653 10.365051 6.789778 16 C 4.708982 6.432064 1.304747 8.894475 5.982426 17 C 6.024095 8.037137 2.306655 7.760792 7.340249 18 C 5.238472 7.367701 1.378609 6.862937 6.544665 19 C 8.249279 10.395433 6.487260 1.163064 9.107434 20 C 5.628119 7.868432 2.462858 5.393499 6.850918 21 C 6.538034 8.792294 3.732572 4.832375 7.715833 22 C 7.264147 9.515878 4.877799 3.510128 8.333800 23 C 7.193549 9.404994 5.090138 2.592299 8.170820 24 C 6.373752 8.543819 4.252008 3.511433 7.354072 25 C 5.539932 7.737860 2.871016 4.834140 6.654120 26 C 4.033754 4.385133 4.429253 11.351389 4.667872 27 C 4.410492 4.499257 5.185515 11.517954 4.796489 28 C 5.498613 5.081127 6.535058 12.831777 5.648373 29 C 6.191072 5.538904 7.210539 13.923304 6.322352 30 C 5.929507 5.442144 6.691982 13.795940 6.224784 31 C 4.919697 4.885082 5.366957 12.576428 5.447206 32 H 2.100819 2.150900 6.355516 9.658684 1.081856 33 H 3.232641 2.148794 6.166633 12.291544 3.146614 34 H 3.247197 5.033976 1.916719 8.167366 4.388980 35 H 5.086244 6.135697 3.322264 10.948821 6.145619 36 H 6.893210 8.925595 3.350540 7.716915 8.192980 37 H 6.903059 9.111446 4.073280 5.635858 8.104714 38 H 8.093162 10.325015 5.836138 3.492077 9.130511 39 H 6.636710 8.693860 4.891990 3.494868 7.497431 40 H 5.132527 7.224793 2.524713 5.648324 6.224401 41 H 4.199315 4.564561 4.928020 10.709435 4.598694 42 H 7.139650 6.266664 8.283675 14.924780 7.149321 43 H 6.725909 6.112018 7.453351 14.709299 6.993317 44 H 3.260680 3.958117 4.089053 10.982970 4.117751 45 H 2.519289 4.186327 2.765974 9.227461 3.748317 46 H 5.644307 6.975035 2.990951 9.638831 6.676215 47 H 6.640193 7.930156 3.470088 10.544166 7.749321 48 H 6.089313 6.953962 4.179878 11.327720 6.994901 11 12 13 14 15 11 C 0.000000 12 C 2.524565 0.000000 13 C 3.388768 1.554223 0.000000 14 C 4.798777 2.544559 1.566221 0.000000 15 C 5.898196 3.919106 2.563772 1.534438 0.000000 16 C 5.452666 2.969488 2.522874 1.504266 2.481318 17 C 7.212933 4.789297 4.818569 3.915603 4.673143 18 C 6.675768 4.387631 4.271682 3.671104 4.347228 19 C 10.383885 8.973929 8.931726 8.921168 9.263581 20 C 7.392175 5.369034 5.284860 4.934025 5.478672 21 C 8.379490 6.411730 6.530158 6.146769 6.769550 22 C 9.260303 7.492305 7.597159 7.345125 7.885389 23 C 9.265075 7.684522 7.632055 7.544231 7.934374 24 C 8.381325 6.840550 6.600804 6.599562 6.872620 25 C 7.403736 5.641598 5.345208 5.237463 5.562318 26 C 3.317135 2.518118 1.524993 2.537912 2.998431 27 C 3.741887 3.586785 2.534302 3.622929 3.665011 28 C 4.408547 4.728596 3.809564 4.770507 4.656855 29 C 4.714801 5.088783 4.354173 5.125964 5.095359 30 C 4.378861 4.399514 3.851638 4.424460 4.636265 31 C 3.683396 3.113874 2.564737 3.127735 3.616364 32 H 3.131471 4.458968 5.220925 6.634596 7.640522 33 H 1.081069 2.860234 3.594278 4.874964 5.921377 34 H 4.394288 2.661276 1.923746 2.476278 3.072547 35 H 4.912051 2.737924 2.169052 1.093480 2.154570 36 H 8.130965 5.747366 5.877871 4.951786 5.672251 37 H 8.619762 6.563944 6.821757 6.313121 7.047511 38 H 10.096164 8.353170 8.558794 8.276119 8.864132 39 H 8.632777 7.298038 6.942274 7.075436 7.214467 40 H 6.856766 5.154918 4.629078 4.613518 4.790563 41 H 4.029734 3.826516 2.725396 3.862852 3.818092 42 H 5.547664 6.136989 5.438046 6.176697 6.058999 43 H 5.024640 5.080453 4.701003 5.099554 5.348803 44 H 2.722201 1.091212 2.189401 2.814669 4.226143 45 H 3.300996 1.091336 2.177555 2.731171 4.177299 46 H 6.082141 4.225620 2.786890 2.169896 1.092406 47 H 6.849159 4.711692 3.515118 2.171809 1.093040 48 H 5.881393 4.241643 2.830940 2.174930 1.092708 16 17 18 19 20 16 C 0.000000 17 C 2.433321 0.000000 18 C 2.229695 1.371871 0.000000 19 C 7.740754 6.611449 5.699879 0.000000 20 C 3.597256 2.535838 1.469538 4.230436 0.000000 21 C 4.722830 3.029005 2.502969 3.717952 1.403073 22 C 5.979348 4.406671 3.774514 2.452439 2.424829 23 C 6.327855 5.207199 4.270653 1.429236 2.801201 24 C 5.545034 4.944346 3.764555 2.452854 2.425105 25 C 4.161400 3.763885 2.486768 3.718974 1.402459 26 C 3.865336 6.248178 5.757878 10.295888 6.765829 27 C 4.872882 7.237980 6.553767 10.527727 7.370428 28 C 6.127709 8.531068 7.906743 11.862534 8.750321 29 C 6.579259 8.992338 8.555217 12.914396 9.549921 30 C 5.874877 8.222852 7.968383 12.735884 9.099138 31 C 4.533496 6.861066 6.616157 11.495571 7.771082 32 H 6.766657 7.938120 7.054431 8.902621 7.150117 33 H 5.732907 7.627677 7.224645 11.299236 8.088718 34 H 2.431061 4.181524 3.166408 7.104314 3.778836 35 H 2.119283 4.263773 4.332874 9.803785 5.702936 36 H 3.492117 1.080562 2.215685 6.607513 2.940388 37 H 4.829217 2.742010 2.729825 4.583342 2.163138 38 H 6.866913 5.070021 4.648529 2.674750 3.408171 39 H 6.187050 5.883374 4.634018 2.675892 3.408471 40 H 3.783202 4.034592 2.687245 4.593216 2.152228 41 H 4.889329 7.133894 6.273799 9.762189 6.903709 42 H 7.643478 10.059035 9.631591 13.931793 10.620130 43 H 6.520705 8.784624 8.671305 13.631088 9.876851 44 H 3.383721 5.143320 5.012078 9.889188 6.133637 45 H 2.554146 3.924889 3.538965 8.136070 4.485791 46 H 2.767143 4.797978 4.189081 8.574510 5.085189 47 H 2.690779 4.482566 4.395142 9.433939 5.581217 48 H 3.436310 5.707173 5.403769 10.242322 6.526813 21 22 23 24 25 21 C 0.000000 22 C 1.385203 0.000000 23 C 2.411816 1.402741 0.000000 24 C 2.790074 2.427806 1.401745 0.000000 25 C 2.415414 2.790016 2.411793 1.386223 0.000000 26 C 8.038708 9.080448 9.035664 7.927233 6.716378 27 C 8.702537 9.610726 9.366152 8.144282 7.059327 28 C 10.085833 10.994170 10.725086 9.481185 8.420637 29 C 10.849303 11.857317 11.714449 10.524976 9.383035 30 C 10.333155 11.441165 11.461186 10.366247 9.135302 31 C 8.979323 10.111176 10.192693 9.150225 7.887617 32 H 7.922812 8.373477 8.107656 7.346611 6.837496 33 H 9.103545 10.068835 10.130479 9.229347 8.171976 34 H 5.108964 6.003736 5.850935 4.734186 3.541329 35 H 6.804334 8.074432 8.403727 7.546532 6.171366 36 H 2.932348 4.252801 5.275532 5.288162 4.291226 37 H 1.085076 2.133079 3.389864 3.874911 3.403885 38 H 2.147336 1.084662 2.159171 3.410175 3.874649 39 H 3.874844 3.410468 2.158383 1.084778 2.148391 40 H 3.397309 3.874184 3.395172 2.143039 1.084191 41 H 8.253286 9.046857 8.671148 7.397533 6.413877 42 H 11.926507 12.923483 12.751660 11.541544 10.421504 43 H 11.064670 12.224880 12.327787 11.278526 10.014891 44 H 7.098090 8.256947 8.570623 7.793883 6.557344 45 H 5.425988 6.527669 6.827927 6.109313 4.918581 46 H 6.442098 7.429286 7.308230 6.150775 4.920427 47 H 6.779025 7.935148 8.090048 7.124705 5.812735 48 H 7.832579 8.935468 8.935618 7.822561 6.540381 26 27 28 29 30 26 C 0.000000 27 C 1.395911 0.000000 28 C 2.410304 1.386701 0.000000 29 C 2.829280 2.430473 1.386428 0.000000 30 C 2.445868 2.787276 2.383030 1.391386 0.000000 31 C 1.396727 2.380961 2.724299 2.396730 1.385629 32 H 5.638280 5.629417 6.454803 7.218816 7.226485 33 H 3.163252 3.683965 4.097687 4.094871 3.621598 34 H 3.196219 3.611384 4.996521 5.879398 5.636228 35 H 2.765112 4.043005 5.001110 5.058356 4.105296 36 H 7.302314 8.314190 9.602142 10.032830 9.218689 37 H 8.341789 9.146903 10.517372 11.167268 10.526669 38 H 10.058664 10.634533 12.020275 12.854089 12.391834 39 H 8.150271 8.182503 9.465003 10.601112 10.584258 40 H 5.897488 6.123916 7.462368 8.473586 8.317791 41 H 2.147496 1.082750 2.148322 3.405875 3.869937 42 H 3.913246 3.406977 2.148860 1.084163 2.164793 43 H 3.413056 3.871190 3.380956 2.164689 1.084449 44 H 2.742013 3.991975 4.931935 4.989358 4.054720 45 H 3.462761 4.491334 5.717432 6.141308 5.436165 46 H 3.324130 3.653953 4.733636 5.438520 5.221748 47 H 4.007964 4.727080 5.638554 5.958999 5.404779 48 H 2.666615 3.192121 3.927455 4.234302 3.845799 31 32 33 34 35 31 C 0.000000 32 H 6.485872 0.000000 33 H 3.118428 4.162490 0.000000 34 H 4.435591 5.020115 4.971547 0.000000 35 H 2.833862 7.123859 4.783822 3.479600 0.000000 36 H 7.858928 8.741189 8.550630 5.223977 5.207011 37 H 9.149344 8.377484 9.278900 5.637147 6.817704 38 H 11.045728 9.127316 10.908407 7.027133 8.943013 39 H 9.445617 7.402257 9.505456 5.022530 8.084627 40 H 7.129655 6.475934 7.586003 2.757349 5.630160 41 H 3.369531 5.288568 4.240800 3.171407 4.523046 42 H 3.390734 8.002082 4.862034 6.933426 6.065332 43 H 2.136356 8.015595 4.126205 6.557514 4.577486 44 H 2.809097 5.155182 2.682094 3.643058 2.561363 45 H 4.107629 4.597736 3.789298 2.556657 3.021123 46 H 4.247834 7.419810 6.259221 2.651602 3.062893 47 H 4.427761 8.597277 6.840044 3.881777 2.513497 48 H 3.064320 7.889433 5.745013 3.746688 2.475770 36 37 38 39 40 36 H 0.000000 37 H 2.312879 0.000000 38 H 4.712848 2.457190 0.000000 39 H 6.302131 4.959649 4.305822 0.000000 40 H 4.763121 4.300682 4.958828 2.472910 0.000000 41 H 8.210930 8.808426 10.092377 7.334097 5.433723 42 H 11.095614 12.250377 13.925599 11.576192 9.491760 43 H 9.731312 11.175095 13.144387 11.548669 9.238916 44 H 6.034495 7.109511 9.064454 8.308948 6.115154 45 H 4.830490 5.527192 7.346012 6.681117 4.607135 46 H 5.808967 6.878080 8.454571 6.377214 4.041229 47 H 5.372692 6.965359 8.864418 7.543103 5.155832 48 H 6.703283 8.112592 9.924792 8.087691 5.702721 41 42 43 44 45 41 H 0.000000 42 H 4.291289 0.000000 43 H 4.953930 2.522943 0.000000 44 H 4.477062 5.989583 4.533647 0.000000 45 H 4.567109 7.200579 6.087149 1.772236 0.000000 46 H 3.494834 6.393032 6.056474 4.767274 4.408127 47 H 4.896584 6.872470 5.984037 4.909719 4.823197 48 H 3.556775 5.130748 4.542093 4.415795 4.737552 46 47 48 46 H 0.000000 47 H 1.775401 0.000000 48 H 1.774650 1.771091 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2295883 0.0722156 0.0655257 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2349121086 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-53453.chk" B after Tr= 0.000026 0.000006 -0.000010 Rot= 1.000000 -0.000000 0.000000 -0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40649283. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 3128. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 3478 127. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 3128. Iteration 1 A^-1*A deviation from orthogonality is 2.09D-15 for 1614 1397. Error on total polarization charges = 0.00935 SCF Done: E(RAPF) = -1794.20712089 A.U. after 4 cycles NFock= 4 Conv=0.38D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000059 0.000000214 0.000000061 2 9 0.000000268 0.000000816 0.000000461 3 9 -0.000000021 0.000000690 0.000000101 4 8 -0.000000019 0.000000058 -0.000000024 5 7 0.000000329 -0.000000165 0.000000596 6 7 0.000000295 -0.000000294 0.000000405 7 7 0.000000717 -0.000000231 0.000000767 8 7 -0.000000017 -0.000000093 -0.000000222 9 7 -0.000000426 -0.000001669 -0.000000845 10 6 0.000000434 -0.000000314 0.000000393 11 6 0.000000494 0.000000060 0.000000572 12 6 0.000000308 0.000000208 0.000000331 13 6 0.000000038 0.000000204 0.000000148 14 6 -0.000000035 0.000000398 -0.000000003 15 6 -0.000000299 0.000000639 -0.000000209 16 6 -0.000000246 0.000000222 -0.000000059 17 6 -0.000000151 -0.000000093 -0.000000176 18 6 -0.000000194 -0.000000230 -0.000000202 19 6 -0.000000468 -0.000001349 -0.000000832 20 6 -0.000000205 -0.000000535 -0.000000437 21 6 -0.000000194 -0.000000792 -0.000000310 22 6 -0.000000268 -0.000001045 -0.000000496 23 6 -0.000000258 -0.000001169 -0.000000606 24 6 -0.000000330 -0.000000920 -0.000000553 25 6 -0.000000299 -0.000000581 -0.000000517 26 6 0.000000087 0.000000538 0.000000168 27 6 0.000000013 0.000000492 0.000000135 28 6 0.000000032 0.000000754 0.000000121 29 6 0.000000151 0.000000953 0.000000378 30 6 0.000000193 0.000000990 0.000000505 31 6 0.000000170 0.000000779 0.000000314 32 1 0.000000460 -0.000000651 0.000000503 33 1 0.000000499 0.000000308 0.000000689 34 1 -0.000000086 -0.000000038 -0.000000120 35 1 0.000000061 0.000000606 0.000000159 36 1 -0.000000146 -0.000000178 -0.000000204 37 1 -0.000000107 -0.000000736 -0.000000270 38 1 -0.000000236 -0.000001213 -0.000000514 39 1 -0.000000424 -0.000000957 -0.000000726 40 1 -0.000000296 -0.000000471 -0.000000479 41 1 -0.000000065 0.000000308 0.000000005 42 1 0.000000157 0.000001143 0.000000402 43 1 0.000000291 0.000001187 0.000000569 44 1 0.000000353 0.000000292 0.000000543 45 1 0.000000251 -0.000000044 0.000000277 46 1 -0.000000314 0.000000440 -0.000000333 47 1 -0.000000316 0.000000694 -0.000000302 48 1 -0.000000236 0.000000777 -0.000000166 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001669 RMS 0.000000497 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000123 RMS 0.000000031 Search for a local minimum. Step number 85 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 85 DE= -3.09D-11 DEPred=-1.53D-11 R= 2.03D+00 Trust test= 2.03D+00 RLast= 9.66D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 0 -1 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 -1 ITU= 0 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 0 -1 -1 0 0 0 ITU= -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 0 0 -1 ITU= 0 0 -1 0 0 0 0 0 0 0 0 0 1 0 0 1 1 -1 1 -1 ITU= 1 -1 -1 1 0 Eigenvalues --- 0.00212 0.00254 0.00307 0.00390 0.00517 Eigenvalues --- 0.00802 0.00942 0.01268 0.01450 0.01637 Eigenvalues --- 0.01795 0.01926 0.02047 0.02067 0.02080 Eigenvalues --- 0.02129 0.02142 0.02153 0.02175 0.02185 Eigenvalues --- 0.02195 0.02202 0.02213 0.02229 0.02234 Eigenvalues --- 0.02255 0.02260 0.02282 0.02299 0.02412 Eigenvalues --- 0.02468 0.02494 0.03118 0.04581 0.04693 Eigenvalues --- 0.04894 0.05096 0.05488 0.05556 0.05581 Eigenvalues --- 0.05843 0.06047 0.06139 0.06631 0.07276 Eigenvalues --- 0.07382 0.08475 0.08595 0.09883 0.12585 Eigenvalues --- 0.15104 0.15505 0.15753 0.15932 0.15948 Eigenvalues --- 0.15995 0.16001 0.16002 0.16010 0.16018 Eigenvalues --- 0.16022 0.16121 0.16178 0.16920 0.18534 Eigenvalues --- 0.19094 0.19278 0.20720 0.22002 0.22042 Eigenvalues --- 0.22135 0.22782 0.22990 0.23365 0.23751 Eigenvalues --- 0.23969 0.24502 0.24686 0.24838 0.24973 Eigenvalues --- 0.25070 0.25164 0.25817 0.26291 0.26562 Eigenvalues --- 0.27210 0.28442 0.29392 0.29780 0.30987 Eigenvalues --- 0.32118 0.33581 0.34448 0.34492 0.34528 Eigenvalues --- 0.34636 0.34684 0.34819 0.34950 0.35350 Eigenvalues --- 0.35415 0.35438 0.35463 0.35496 0.35563 Eigenvalues --- 0.35688 0.35976 0.36050 0.36448 0.36947 Eigenvalues --- 0.39450 0.40813 0.41167 0.41992 0.42329 Eigenvalues --- 0.42865 0.44048 0.45317 0.45565 0.46537 Eigenvalues --- 0.46745 0.46817 0.47067 0.47399 0.47536 Eigenvalues --- 0.47933 0.48404 0.49181 0.51221 0.51404 Eigenvalues --- 0.52372 0.53725 0.54052 0.56159 0.59231 Eigenvalues --- 0.64515 0.67623 1.26461 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 85 84 83 82 81 80 79 78 77 76 RFO step: Lambda=-1.73742228D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.12050682D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002021 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28399 -0.00000 0.00000 -0.00000 -0.00000 3.28399 R2 3.24078 -0.00000 0.00000 -0.00000 -0.00000 3.24078 R3 2.56040 -0.00000 0.00000 -0.00000 -0.00000 2.56039 R4 2.54003 0.00000 0.00000 -0.00000 -0.00000 2.54003 R5 2.65202 0.00000 0.00000 -0.00000 -0.00000 2.65202 R6 1.84701 -0.00000 0.00000 -0.00000 -0.00000 1.84701 R7 2.55187 -0.00000 0.00000 -0.00000 -0.00000 2.55187 R8 2.54375 0.00000 0.00000 0.00000 0.00000 2.54375 R9 2.73198 -0.00000 0.00000 0.00000 0.00000 2.73198 R10 2.49770 0.00000 0.00000 0.00000 0.00000 2.49770 R11 2.56659 -0.00000 0.00000 -0.00000 -0.00000 2.56659 R12 2.49785 0.00000 0.00000 0.00000 0.00000 2.49785 R13 2.46561 0.00000 0.00000 0.00000 0.00000 2.46561 R14 2.60519 0.00000 0.00000 0.00000 0.00000 2.60519 R15 2.19787 0.00000 0.00000 0.00000 0.00000 2.19787 R16 2.04441 -0.00000 0.00000 -0.00000 -0.00000 2.04441 R17 2.04293 0.00000 0.00000 0.00000 0.00000 2.04293 R18 2.93706 0.00000 0.00000 0.00000 0.00000 2.93706 R19 2.06209 -0.00000 0.00000 -0.00000 -0.00000 2.06209 R20 2.06233 -0.00000 0.00000 -0.00000 -0.00000 2.06233 R21 2.95973 -0.00000 0.00000 -0.00000 -0.00000 2.95973 R22 2.88182 0.00000 0.00000 0.00000 0.00000 2.88182 R23 2.89967 -0.00000 0.00000 0.00000 0.00000 2.89967 R24 2.84265 0.00000 0.00000 0.00000 0.00000 2.84265 R25 2.06638 -0.00000 0.00000 -0.00000 -0.00000 2.06638 R26 2.06435 0.00000 0.00000 0.00000 0.00000 2.06435 R27 2.06555 -0.00000 0.00000 -0.00000 -0.00000 2.06555 R28 2.06492 0.00000 0.00000 -0.00000 -0.00000 2.06492 R29 2.59246 0.00000 0.00000 0.00000 0.00000 2.59246 R30 2.04197 -0.00000 0.00000 -0.00000 -0.00000 2.04197 R31 2.77702 0.00000 0.00000 0.00000 0.00000 2.77702 R32 2.70086 -0.00000 0.00000 -0.00000 -0.00000 2.70086 R33 2.65142 0.00000 0.00000 0.00000 0.00000 2.65142 R34 2.65026 0.00000 0.00000 0.00000 0.00000 2.65026 R35 2.61765 -0.00000 0.00000 -0.00000 -0.00000 2.61765 R36 2.05050 -0.00000 0.00000 -0.00000 -0.00000 2.05050 R37 2.65080 0.00000 0.00000 0.00000 0.00000 2.65080 R38 2.04971 -0.00000 0.00000 -0.00000 -0.00000 2.04971 R39 2.64891 -0.00000 0.00000 -0.00000 -0.00000 2.64891 R40 2.61958 0.00000 0.00000 0.00000 0.00000 2.61958 R41 2.04993 0.00000 0.00000 -0.00000 -0.00000 2.04993 R42 2.04882 -0.00000 0.00000 -0.00000 -0.00000 2.04882 R43 2.63789 -0.00000 0.00000 -0.00000 -0.00000 2.63789 R44 2.63943 0.00000 0.00000 -0.00000 -0.00000 2.63943 R45 2.62049 0.00000 0.00000 0.00000 0.00000 2.62049 R46 2.04610 0.00000 0.00000 0.00000 0.00000 2.04610 R47 2.61997 -0.00000 0.00000 -0.00000 -0.00000 2.61997 R48 2.62934 0.00000 0.00000 0.00000 0.00000 2.62934 R49 2.04877 0.00000 0.00000 0.00000 0.00000 2.04877 R50 2.61846 -0.00000 0.00000 -0.00000 -0.00000 2.61846 R51 2.04931 0.00000 0.00000 -0.00000 -0.00000 2.04931 A1 1.56409 0.00000 0.00000 0.00000 0.00000 1.56409 A2 1.85758 -0.00000 0.00000 -0.00000 -0.00000 1.85758 A3 1.91338 -0.00000 0.00000 -0.00000 -0.00000 1.91338 A4 2.11061 -0.00000 0.00000 -0.00000 -0.00000 2.11061 A5 2.25878 0.00000 0.00000 0.00000 0.00000 2.25878 A6 1.78733 0.00000 0.00000 0.00000 0.00000 1.78733 A7 1.78476 -0.00000 0.00000 0.00000 0.00000 1.78476 A8 1.96107 -0.00000 0.00000 0.00000 0.00000 1.96107 A9 2.01072 0.00000 0.00000 0.00000 0.00000 2.01072 A10 2.12132 -0.00000 0.00000 -0.00000 -0.00000 2.12132 A11 2.15113 -0.00000 0.00000 0.00000 0.00000 2.15113 A12 1.92858 -0.00000 0.00000 -0.00000 -0.00000 1.92858 A13 2.14607 0.00000 0.00000 0.00000 0.00000 2.14607 A14 2.20848 0.00000 0.00000 0.00000 0.00000 2.20848 A15 1.96939 -0.00000 0.00000 -0.00000 -0.00000 1.96939 A16 1.89858 0.00000 0.00000 0.00000 0.00000 1.89858 A17 1.85784 -0.00000 0.00000 -0.00000 -0.00000 1.85784 A18 1.92835 0.00000 0.00000 0.00000 0.00000 1.92835 A19 1.91199 0.00000 0.00000 -0.00000 -0.00000 1.91199 A20 1.89515 -0.00000 0.00000 0.00000 0.00000 1.89515 A21 1.91794 -0.00000 0.00000 -0.00000 -0.00000 1.91794 A22 1.92584 -0.00000 0.00000 0.00000 0.00000 1.92584 A23 1.87165 0.00000 0.00000 -0.00000 -0.00000 1.87165 A24 1.90699 0.00000 0.00000 0.00000 0.00000 1.90699 A25 1.91502 -0.00000 0.00000 0.00000 0.00000 1.91502 A26 1.92623 -0.00000 0.00000 -0.00000 -0.00000 1.92623 A27 1.94689 -0.00000 0.00000 0.00000 0.00000 1.94689 A28 1.92833 0.00000 0.00000 0.00000 0.00000 1.92833 A29 1.88421 0.00000 0.00000 -0.00000 -0.00000 1.88421 A30 1.91082 -0.00000 0.00000 -0.00000 -0.00000 1.91082 A31 1.90224 0.00000 0.00000 -0.00000 -0.00000 1.90224 A32 1.89015 0.00000 0.00000 -0.00000 -0.00000 1.89015 A33 1.92431 -0.00000 0.00000 -0.00000 -0.00000 1.92431 A34 1.92629 0.00000 0.00000 0.00000 0.00000 1.92629 A35 1.93095 0.00000 0.00000 0.00000 0.00000 1.93096 A36 1.89643 0.00000 0.00000 -0.00000 -0.00000 1.89643 A37 1.89567 -0.00000 0.00000 0.00000 0.00000 1.89567 A38 1.88930 -0.00000 0.00000 -0.00000 -0.00000 1.88930 A39 1.98177 -0.00000 0.00000 -0.00000 -0.00000 1.98177 A40 2.14274 0.00000 0.00000 -0.00000 -0.00000 2.14274 A41 2.15838 -0.00000 0.00000 0.00000 0.00000 2.15838 A42 1.92822 -0.00000 0.00000 0.00000 0.00000 1.92822 A43 2.10590 -0.00000 0.00000 -0.00000 -0.00000 2.10590 A44 2.24879 0.00000 0.00000 0.00000 0.00000 2.24879 A45 1.98955 0.00000 0.00000 -0.00000 -0.00000 1.98955 A46 2.08860 -0.00000 0.00000 -0.00000 -0.00000 2.08860 A47 2.20493 0.00000 0.00000 0.00000 0.00000 2.20493 A48 2.11548 0.00000 0.00000 0.00000 0.00000 2.11548 A49 2.09345 0.00000 0.00000 0.00000 0.00000 2.09345 A50 2.07426 -0.00000 0.00000 -0.00000 -0.00000 2.07426 A51 2.10897 0.00000 0.00000 0.00000 0.00000 2.10897 A52 2.09847 0.00000 0.00000 0.00000 0.00000 2.09847 A53 2.07560 -0.00000 0.00000 -0.00000 -0.00000 2.07560 A54 2.09063 0.00000 0.00000 0.00000 0.00000 2.09063 A55 2.09951 -0.00000 0.00000 -0.00000 -0.00000 2.09951 A56 2.09301 0.00000 0.00000 0.00000 0.00000 2.09301 A57 2.09417 -0.00000 0.00000 -0.00000 -0.00000 2.09417 A58 2.09597 -0.00000 0.00000 0.00000 0.00000 2.09597 A59 2.09304 0.00000 0.00000 -0.00000 -0.00000 2.09304 A60 2.09057 0.00000 0.00000 0.00000 0.00000 2.09057 A61 2.09303 0.00000 0.00000 0.00000 0.00000 2.09303 A62 2.09958 -0.00000 0.00000 -0.00000 -0.00000 2.09958 A63 2.10886 0.00000 0.00000 0.00000 0.00000 2.10886 A64 2.08274 0.00000 0.00000 0.00000 0.00000 2.08274 A65 2.09156 -0.00000 0.00000 -0.00000 -0.00000 2.09156 A66 2.09976 -0.00000 0.00000 -0.00000 -0.00000 2.09976 A67 2.14152 0.00000 0.00000 -0.00000 -0.00000 2.14152 A68 2.04182 -0.00000 0.00000 0.00000 0.00000 2.04182 A69 2.09510 0.00000 0.00000 0.00000 0.00000 2.09510 A70 2.08655 -0.00000 0.00000 -0.00000 -0.00000 2.08655 A71 2.10154 0.00000 0.00000 0.00000 0.00000 2.10154 A72 2.07013 -0.00000 0.00000 -0.00000 -0.00000 2.07013 A73 2.07623 0.00000 0.00000 0.00000 0.00000 2.07623 A74 2.13682 -0.00000 0.00000 -0.00000 -0.00000 2.13682 A75 2.06226 0.00000 0.00000 0.00000 0.00000 2.06226 A76 2.10090 -0.00000 0.00000 0.00000 0.00000 2.10090 A77 2.12003 -0.00000 0.00000 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0.00000 0.00000 -0.00000 -0.00000 -3.13384 D12 -3.11304 0.00000 0.00000 0.00000 0.00000 -3.11304 D13 0.03915 0.00000 0.00000 0.00000 0.00000 0.03915 D14 -1.56341 -0.00000 0.00000 -0.00001 -0.00001 -1.56342 D15 2.57341 -0.00000 0.00000 -0.00002 -0.00002 2.57339 D16 0.53432 -0.00000 0.00000 -0.00002 -0.00002 0.53430 D17 1.54371 -0.00000 0.00000 -0.00002 -0.00002 1.54369 D18 -0.60266 -0.00000 0.00000 -0.00002 -0.00002 -0.60268 D19 -2.64175 -0.00000 0.00000 -0.00002 -0.00002 -2.64177 D20 -0.00034 0.00000 0.00000 -0.00000 -0.00000 -0.00034 D21 3.13368 0.00000 0.00000 -0.00000 -0.00000 3.13367 D22 -0.00129 0.00000 0.00000 0.00000 0.00000 -0.00129 D23 -3.13516 0.00000 0.00000 -0.00000 -0.00000 -3.13516 D24 0.00243 -0.00000 0.00000 0.00000 0.00000 0.00243 D25 3.13295 0.00000 0.00000 -0.00000 -0.00000 3.13295 D26 -0.00822 0.00000 0.00000 0.00000 0.00000 -0.00822 D27 -3.12400 0.00000 0.00000 0.00000 0.00000 -3.12400 D28 0.01375 0.00000 0.00000 -0.00000 -0.00000 0.01375 D29 3.14111 -0.00000 0.00000 0.00000 0.00000 3.14111 D30 0.92107 -0.00000 0.00000 -0.00001 -0.00001 0.92107 D31 3.03643 -0.00000 0.00000 -0.00001 -0.00001 3.03642 D32 -1.13276 -0.00000 0.00000 -0.00001 -0.00001 -1.13276 D33 3.05077 -0.00000 0.00000 -0.00000 -0.00000 3.05077 D34 -1.11706 -0.00000 0.00000 -0.00000 -0.00000 -1.11706 D35 0.99694 -0.00000 0.00000 -0.00000 -0.00000 0.99694 D36 -1.14529 -0.00000 0.00000 -0.00000 -0.00000 -1.14529 D37 0.97006 -0.00000 0.00000 -0.00000 -0.00000 0.97006 D38 3.08407 -0.00000 0.00000 -0.00000 -0.00000 3.08406 D39 -1.05488 -0.00000 0.00000 -0.00000 -0.00000 -1.05489 D40 1.07487 -0.00000 0.00000 -0.00000 -0.00000 1.07487 D41 3.13880 0.00000 0.00000 -0.00000 -0.00000 3.13880 D42 3.11775 -0.00000 0.00000 -0.00000 -0.00000 3.11775 D43 -1.03568 -0.00000 0.00000 -0.00000 -0.00000 -1.03568 D44 1.02825 0.00000 0.00000 -0.00000 -0.00000 1.02825 D45 1.01057 -0.00000 0.00000 -0.00000 -0.00000 1.01057 D46 3.14033 -0.00000 0.00000 -0.00000 -0.00000 3.14033 D47 -1.07892 -0.00000 0.00000 -0.00000 -0.00000 -1.07893 D48 -0.01249 0.00000 0.00000 0.00000 0.00000 -0.01249 D49 -3.14008 0.00000 0.00000 0.00000 0.00000 -3.14007 D50 2.06998 -0.00000 0.00000 0.00000 0.00000 2.06998 D51 -1.05761 -0.00000 0.00000 0.00000 0.00000 -1.05761 D52 -2.11083 0.00000 0.00000 0.00000 0.00000 -2.11083 D53 1.04477 0.00000 0.00000 0.00000 0.00000 1.04477 D54 1.00718 0.00000 0.00000 -0.00000 -0.00000 1.00718 D55 3.10242 0.00000 0.00000 -0.00000 -0.00000 3.10242 D56 -1.09013 0.00000 0.00000 -0.00000 -0.00000 -1.09013 D57 -1.13264 -0.00000 0.00000 -0.00000 -0.00000 -1.13264 D58 0.96261 -0.00000 0.00000 -0.00000 -0.00000 0.96261 D59 3.05324 -0.00000 0.00000 -0.00000 -0.00000 3.05324 D60 3.08600 -0.00000 0.00000 -0.00000 -0.00000 3.08600 D61 -1.10194 -0.00000 0.00000 -0.00000 -0.00000 -1.10194 D62 0.98869 -0.00000 0.00000 -0.00000 -0.00000 0.98869 D63 2.36177 0.00000 0.00000 0.00001 0.00001 2.36178 D64 -0.80796 0.00000 0.00000 0.00000 0.00000 -0.80795 D65 -1.77058 0.00000 0.00000 0.00001 0.00001 -1.77057 D66 1.34288 0.00000 0.00000 0.00000 0.00000 1.34288 D67 0.30148 0.00000 0.00000 0.00001 0.00001 0.30148 D68 -2.86825 0.00000 0.00000 0.00000 0.00000 -2.86825 D69 -0.01286 -0.00000 0.00000 -0.00000 -0.00000 -0.01286 D70 -3.13910 -0.00000 0.00000 -0.00000 -0.00000 -3.13910 D71 3.10336 -0.00000 0.00000 0.00000 0.00000 3.10336 D72 -0.02288 0.00000 0.00000 0.00000 0.00000 -0.02288 D73 2.86911 0.00000 0.00000 0.00003 0.00003 2.86913 D74 -0.27393 0.00000 0.00000 0.00003 0.00003 -0.27391 D75 -0.28863 0.00000 0.00000 0.00003 0.00003 -0.28860 D76 2.85152 0.00000 0.00000 0.00003 0.00003 2.85154 D77 3.12972 0.00000 0.00000 0.00000 0.00000 3.12972 D78 -0.03088 0.00000 0.00000 0.00000 0.00000 -0.03088 D79 -0.01044 -0.00000 0.00000 0.00000 0.00000 -0.01044 D80 3.11214 0.00000 0.00000 0.00000 0.00000 3.11215 D81 -3.13286 -0.00000 0.00000 -0.00000 -0.00000 -3.13286 D82 0.00039 -0.00000 0.00000 -0.00000 -0.00000 0.00039 D83 0.00732 -0.00000 0.00000 -0.00000 -0.00000 0.00732 D84 3.14057 0.00000 0.00000 -0.00000 -0.00000 3.14057 D85 0.00632 0.00000 0.00000 -0.00000 -0.00000 0.00632 D86 3.13841 0.00000 0.00000 0.00000 0.00000 3.13841 D87 -3.11651 -0.00000 0.00000 -0.00000 -0.00000 -3.11651 D88 0.01558 -0.00000 0.00000 -0.00000 -0.00000 0.01558 D89 3.13927 -0.00000 0.00000 -0.00000 -0.00000 3.13927 D90 0.00104 -0.00000 0.00000 -0.00000 -0.00000 0.00104 D91 0.00714 -0.00000 0.00000 -0.00000 -0.00000 0.00714 D92 -3.13109 -0.00000 0.00000 -0.00000 -0.00000 -3.13109 D93 3.14085 -0.00000 0.00000 0.00000 0.00000 3.14085 D94 0.00279 -0.00000 0.00000 -0.00000 -0.00000 0.00279 D95 -0.00411 -0.00000 0.00000 0.00000 0.00000 -0.00411 D96 3.14101 -0.00000 0.00000 0.00000 0.00000 3.14101 D97 -0.00013 0.00000 0.00000 0.00000 0.00000 -0.00013 D98 -3.13335 -0.00000 0.00000 0.00000 0.00000 -3.13335 D99 3.13792 0.00000 0.00000 0.00000 0.00000 3.13792 D100 0.00470 -0.00000 0.00000 0.00000 0.00000 0.00470 D101 -3.12829 -0.00000 0.00000 0.00000 0.00000 -3.12829 D102 0.01275 -0.00000 0.00000 0.00000 0.00000 0.01275 D103 0.00008 0.00000 0.00000 0.00000 0.00000 0.00008 D104 3.14111 0.00000 0.00000 0.00000 0.00000 3.14111 D105 -0.01083 0.00000 0.00000 -0.00000 -0.00000 -0.01083 D106 3.12856 -0.00000 0.00000 -0.00000 -0.00000 3.12856 D107 -3.13885 0.00000 0.00000 -0.00000 -0.00000 -3.13886 D108 0.00054 -0.00000 0.00000 -0.00000 -0.00000 0.00054 D109 3.14109 0.00000 0.00000 -0.00000 -0.00000 3.14109 D110 -0.00063 0.00000 0.00000 -0.00000 -0.00000 -0.00063 D111 0.00006 -0.00000 0.00000 0.00000 0.00000 0.00006 D112 3.14153 -0.00000 0.00000 0.00000 0.00000 3.14153 D113 -3.14116 -0.00000 0.00000 -0.00000 -0.00000 -3.14116 D114 0.00016 -0.00000 0.00000 -0.00000 -0.00000 0.00016 D115 0.00055 -0.00000 0.00000 -0.00000 -0.00000 0.00055 D116 -3.14131 -0.00000 0.00000 -0.00000 -0.00000 -3.14131 D117 0.00006 -0.00000 0.00000 -0.00000 -0.00000 0.00006 D118 -3.14080 -0.00000 0.00000 -0.00000 -0.00000 -3.14080 D119 -3.14126 -0.00000 0.00000 0.00000 0.00000 -3.14126 D120 0.00106 -0.00000 0.00000 0.00000 0.00000 0.00106 D121 3.13882 -0.00000 0.00000 0.00000 0.00000 3.13882 D122 -0.00061 0.00000 0.00000 0.00000 0.00000 -0.00061 D123 -0.00349 -0.00000 0.00000 0.00000 0.00000 -0.00349 D124 3.14026 0.00000 0.00000 0.00000 0.00000 3.14026 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000120 0.000006 NO RMS Displacement 0.000020 0.000004 NO Predicted change in Energy=-8.203904D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965005 7.977806 6.696179 2 9 0 -2.000555 10.814036 2.790447 3 9 0 2.384587 9.355871 -0.047434 4 8 0 1.084286 8.430111 4.473324 5 7 0 1.112235 11.209731 5.093614 6 7 0 2.117106 10.937281 5.953594 7 7 0 2.694608 12.634663 4.573019 8 7 0 -0.488044 7.380432 6.491700 9 7 0 3.764725 4.202467 11.976112 10 6 0 3.038855 11.816498 5.601006 11 6 0 1.474427 12.219239 4.280172 12 6 0 -0.110568 10.438703 5.111382 13 6 0 -0.053999 9.196428 4.179093 14 6 0 -1.351652 8.342119 4.377333 15 6 0 -1.365908 7.116380 3.454370 16 6 0 -1.473551 7.894173 5.808173 17 6 0 -2.183210 7.277920 8.052647 18 6 0 -0.863214 7.031637 7.771603 19 6 0 2.980868 4.684904 11.265097 20 6 0 0.124511 6.436285 8.682370 21 6 0 -0.109846 6.366554 10.063973 22 6 0 0.820457 5.791093 10.913778 23 6 0 2.016713 5.277021 10.391876 24 6 0 2.266433 5.348600 9.014412 25 6 0 1.326450 5.923446 8.173224 26 6 0 0.067772 9.647530 2.727444 27 6 0 1.184454 9.289981 1.969983 28 6 0 1.297009 9.716445 0.655297 29 6 0 0.330563 10.498856 0.042112 30 6 0 -0.788113 10.862854 0.785096 31 6 0 -0.898401 10.436319 2.098821 32 1 0 3.991812 11.872389 6.110083 33 1 0 0.826394 12.616662 3.511525 34 1 0 0.907645 7.989448 5.327673 35 1 0 -2.211412 8.975231 4.141369 36 1 0 -2.733404 7.070023 8.959113 37 1 0 -1.019842 6.780939 10.485377 38 1 0 0.631561 5.744499 11.980849 39 1 0 3.191774 4.951541 8.610889 40 1 0 1.515270 5.972374 7.106723 41 1 0 1.959304 8.679499 2.416375 42 1 0 0.452549 10.813415 -0.988218 43 1 0 -1.576570 11.472910 0.358251 44 1 0 -0.940309 11.089428 4.830617 45 1 0 -0.256498 10.114579 6.143206 46 1 0 -0.483926 6.497377 3.634079 47 1 0 -2.259253 6.513444 3.636411 48 1 0 -1.368447 7.423870 2.405821 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.922307 0.000000 3 F 8.717427 5.423033 0.000000 4 O 4.641381 4.246342 4.794275 0.000000 5 N 5.444028 3.892380 5.611244 2.848128 0.000000 6 N 5.927712 5.193826 6.211662 3.089307 1.350393 7 N 7.630553 5.341985 5.674080 4.503481 2.192111 8 N 2.556170 5.270351 7.410442 2.765481 4.379392 9 N 9.349873 12.701486 13.154011 9.019398 10.173801 10 C 7.209805 5.856606 6.195775 4.069352 2.082660 11 C 6.598137 4.033532 5.268344 3.814055 1.346097 12 C 4.088448 3.016565 5.831956 2.422651 1.445700 13 C 4.036671 2.886880 4.882178 1.403391 2.499969 14 C 2.848277 3.008265 5.879264 2.439416 3.847987 15 C 3.715978 3.810018 5.598586 2.961014 5.058047 16 C 1.737810 4.232021 7.163095 2.934549 4.264951 17 C 1.714949 6.342573 9.528588 4.981529 5.922413 18 C 2.543481 6.357044 8.779956 4.077638 5.341395 19 C 8.189727 11.584496 12.253443 7.984471 9.173460 20 C 3.983259 7.641686 9.478471 4.755268 6.053145 21 C 4.700011 8.732643 10.835071 6.077793 7.046582 22 C 6.074502 9.958744 11.631953 6.965161 7.957455 23 C 6.765347 10.226373 11.213900 6.770572 8.005417 24 C 6.297211 9.317506 9.909049 5.613792 7.145466 25 C 4.981831 7.997570 8.971088 4.475631 6.121658 26 C 5.266552 2.375434 3.626658 2.358708 3.021612 27 C 6.424698 3.624940 2.348326 2.648797 3.667114 28 C 7.594728 4.078909 1.344125 4.034506 4.686438 29 C 7.841752 3.617567 2.352329 4.948075 5.160817 30 C 6.928439 2.343892 3.609727 4.798661 4.721756 31 C 5.608105 1.354903 4.068389 3.687029 3.689121 32 H 7.994285 6.931708 6.843322 4.793952 3.124786 33 H 6.784962 3.429440 5.072171 4.303345 2.136391 34 H 4.107355 4.782619 5.739360 0.977393 3.235253 35 H 2.844260 2.291430 6.230102 3.356930 4.116600 36 H 2.449199 7.253078 10.608338 6.045403 6.846036 37 H 4.424270 8.742976 11.364881 6.579658 7.295962 38 H 6.771313 10.820893 12.680485 7.986263 8.805329 39 H 7.122522 9.757391 9.747627 5.801844 7.473999 40 H 4.925766 7.377870 7.961516 3.627810 5.625385 41 H 6.561853 4.514052 2.590116 2.249198 3.779843 42 H 8.875265 4.505112 2.596590 5.992302 6.130329 43 H 7.369724 2.555279 4.509679 5.768241 5.451844 44 H 4.154745 2.315655 6.152686 3.361341 2.072819 45 H 3.493936 3.843432 6.773108 2.724635 2.043143 46 H 4.209974 4.652464 5.472924 2.626610 5.185003 47 H 3.464769 4.390635 6.573840 3.943766 5.962004 48 H 4.611184 3.469975 4.882249 3.361991 5.264101 6 7 8 9 10 6 N 0.000000 7 N 2.262875 0.000000 8 N 4.441569 6.435647 0.000000 9 N 9.183849 11.271773 7.633104 0.000000 10 C 1.321727 1.358182 5.736813 9.957024 0.000000 11 C 2.203814 1.321808 5.670644 11.346435 2.086681 12 C 2.433194 3.602928 3.376505 10.051520 3.472307 13 C 3.300473 4.419444 2.972270 10.015777 4.295620 14 C 4.609962 5.902241 2.478147 10.052635 5.731077 15 C 5.742542 6.941946 3.172655 10.365054 6.789778 16 C 4.708977 6.432060 1.304747 8.894476 5.982420 17 C 6.024090 8.037140 2.306654 7.760793 7.340245 18 C 5.238465 7.367696 1.378609 6.862937 6.544656 19 C 8.249264 10.395409 6.487260 1.163064 9.107410 20 C 5.628109 7.868422 2.462858 5.393499 6.850904 21 C 6.538048 8.792311 3.732575 4.832375 7.715845 22 C 7.264156 9.515888 4.877802 3.510128 8.333807 23 C 7.193536 9.404974 5.090139 2.592299 8.170799 24 C 6.373716 8.543771 4.252006 3.511433 7.354024 25 C 5.539895 7.737815 2.871014 4.834140 6.654074 26 C 4.033766 4.385131 4.429253 11.351388 4.667881 27 C 4.410510 4.499251 5.185514 11.517952 4.796500 28 C 5.498632 5.081124 6.535057 12.831774 5.648388 29 C 6.191089 5.538908 7.210539 13.923302 6.322367 30 C 5.929521 5.442151 6.691983 13.795938 6.224798 31 C 4.919708 4.885088 5.366957 12.576428 5.447217 32 H 2.100819 2.150900 6.355503 9.658652 1.081856 33 H 3.232641 2.148794 6.166628 12.291530 3.146614 34 H 3.247197 5.033961 1.916718 8.167366 4.388971 35 H 5.086243 6.135698 3.322264 10.948821 6.145620 36 H 6.893205 8.925601 3.350541 7.716919 8.192977 37 H 6.903092 9.111488 4.073286 5.635857 8.104749 38 H 8.093183 10.325041 5.836141 3.492077 9.130532 39 H 6.636656 8.693788 4.891987 3.494869 7.497360 40 H 5.132466 7.224721 2.524707 5.648324 6.224329 41 H 4.199333 4.564549 4.928018 10.709432 4.598703 42 H 7.139668 6.266668 8.283675 14.924778 7.149338 43 H 6.725921 6.112029 7.453352 14.709298 6.993331 44 H 3.260677 3.958122 4.089058 10.982972 4.117751 45 H 2.519283 4.186327 2.765975 9.227464 3.748314 46 H 5.644313 6.975025 2.990953 9.638836 6.676214 47 H 6.640195 7.930151 3.470090 10.544170 7.749320 48 H 6.089321 6.953957 4.179880 11.327724 6.994905 11 12 13 14 15 11 C 0.000000 12 C 2.524565 0.000000 13 C 3.388760 1.554224 0.000000 14 C 4.798774 2.544560 1.566220 0.000000 15 C 5.898188 3.919107 2.563772 1.534438 0.000000 16 C 5.452665 2.969490 2.522874 1.504267 2.481317 17 C 7.212941 4.789305 4.818572 3.915603 4.673139 18 C 6.675768 4.387637 4.271683 3.671105 4.347227 19 C 10.383870 8.973929 8.931726 8.921169 9.263584 20 C 7.392170 5.369038 5.284861 4.934025 5.478673 21 C 8.379511 6.411751 6.530170 6.146773 6.769548 22 C 9.260317 7.492322 7.597168 7.345128 7.885388 23 C 9.265063 7.684524 7.632055 7.544232 7.934377 24 C 8.381288 6.840536 6.600795 6.599561 6.872628 25 C 7.403700 5.641582 5.345197 5.237461 5.562325 26 C 3.317127 2.518118 1.524993 2.537912 2.998429 27 C 3.741872 3.586785 2.534302 3.622928 3.665009 28 C 4.408534 4.728596 3.809564 4.770506 4.656853 29 C 4.714795 5.088783 4.354173 5.125964 5.095357 30 C 4.378861 4.399513 3.851638 4.424460 4.636263 31 C 3.683396 3.113874 2.564737 3.127736 3.616362 32 H 3.131471 4.458967 5.220928 6.634595 7.640524 33 H 1.081069 2.860235 3.594265 4.874960 5.921365 34 H 4.394273 2.661276 1.923745 2.476277 3.072549 35 H 4.912053 2.737923 2.169051 1.093480 2.154570 36 H 8.130976 5.747374 5.877874 4.951785 5.672247 37 H 8.619806 6.563981 6.821778 6.313128 7.047506 38 H 10.096193 8.353196 8.558808 8.276123 8.864129 39 H 8.632719 7.298011 6.942257 7.075432 7.214477 40 H 6.856704 5.154885 4.629055 4.613514 4.790576 41 H 4.029715 3.826517 2.725396 3.862851 3.818090 42 H 5.547658 6.136989 5.438046 6.176697 6.058997 43 H 5.024645 5.080452 4.701003 5.099554 5.348802 44 H 2.722208 1.091211 2.189402 2.814672 4.226145 45 H 3.300999 1.091336 2.177555 2.731169 4.177299 46 H 6.082129 4.225621 2.786889 2.169896 1.092406 47 H 6.849153 4.711692 3.515118 2.171809 1.093040 48 H 5.881385 4.241643 2.830941 2.174930 1.092708 16 17 18 19 20 16 C 0.000000 17 C 2.433321 0.000000 18 C 2.229695 1.371871 0.000000 19 C 7.740755 6.611450 5.699880 0.000000 20 C 3.597256 2.535839 1.469538 4.230436 0.000000 21 C 4.722832 3.029003 2.502970 3.717951 1.403073 22 C 5.979350 4.406670 3.774515 2.452439 2.424829 23 C 6.327856 5.207201 4.270654 1.429236 2.801202 24 C 5.545033 4.944349 3.764555 2.452854 2.425106 25 C 4.161399 3.763888 2.486768 3.718974 1.402459 26 C 3.865336 6.248180 5.757879 10.295888 6.765830 27 C 4.872881 7.237980 6.553767 10.527725 7.370427 28 C 6.127708 8.531068 7.906743 11.862531 8.750320 29 C 6.579260 8.992339 8.555218 12.914394 9.549921 30 C 5.874878 8.222855 7.968384 12.735883 9.099139 31 C 4.533497 6.861069 6.616159 11.495570 7.771084 32 H 6.766650 7.938111 7.054418 8.902590 7.150098 33 H 5.732909 7.627692 7.224649 11.299223 8.088717 34 H 2.431060 4.181524 3.166408 7.104314 3.778836 35 H 2.119283 4.263773 4.332874 9.803785 5.702936 36 H 3.492116 1.080562 2.215685 6.607516 2.940389 37 H 4.829222 2.742004 2.729826 4.583341 2.163138 38 H 6.866915 5.070018 4.648529 2.674750 3.408171 39 H 6.187048 5.883377 4.634019 2.675892 3.408471 40 H 3.783199 4.034598 2.687246 4.593216 2.152228 41 H 4.889328 7.133892 6.273797 9.762186 6.903707 42 H 7.643479 10.059036 9.631592 13.931791 10.620130 43 H 6.520706 8.784628 8.671307 13.631088 9.876853 44 H 3.383728 5.143333 5.012087 9.889191 6.133644 45 H 2.554147 3.924897 3.538971 8.136073 4.485796 46 H 2.767143 4.797975 4.189081 8.574515 5.085191 47 H 2.690778 4.482560 4.395141 9.433943 5.581217 48 H 3.436310 5.707170 5.403769 10.242326 6.526814 21 22 23 24 25 21 C 0.000000 22 C 1.385203 0.000000 23 C 2.411816 1.402741 0.000000 24 C 2.790073 2.427806 1.401745 0.000000 25 C 2.415414 2.790016 2.411793 1.386223 0.000000 26 C 8.038719 9.080457 9.035664 7.927223 6.716367 27 C 8.702546 9.610733 9.366151 8.144271 7.059314 28 C 10.085841 10.994177 10.725084 9.481174 8.420626 29 C 10.849312 11.857325 11.714447 10.524966 9.383025 30 C 10.333166 11.441174 11.461186 10.366238 9.135292 31 C 8.979335 10.111186 10.192694 9.150217 7.887608 32 H 7.922819 8.373478 8.107629 7.346556 6.837444 33 H 9.103569 10.068852 10.130470 9.229313 8.171942 34 H 5.108973 6.003744 5.850935 4.734176 3.541316 35 H 6.804338 8.074435 8.403728 7.546529 6.171363 36 H 2.932344 4.252800 5.275535 5.288168 4.291232 37 H 1.085076 2.133078 3.389864 3.874911 3.403885 38 H 2.147335 1.084662 2.159171 3.410175 3.874649 39 H 3.874843 3.410468 2.158383 1.084778 2.148391 40 H 3.397309 3.874183 3.395171 2.143039 1.084191 41 H 8.253293 9.046863 8.671146 7.397521 6.413863 42 H 11.926516 12.923490 12.751659 11.541534 10.421493 43 H 11.064682 12.224890 12.327787 11.278518 10.014883 44 H 7.098114 8.256967 8.570628 7.793872 6.557331 45 H 5.426012 6.527689 6.827931 6.109301 4.918566 46 H 6.442095 7.429285 7.308234 6.150784 4.920436 47 H 6.779017 7.935142 8.090051 7.124716 5.812747 48 H 7.832578 8.935468 8.935621 7.822568 6.540388 26 27 28 29 30 26 C 0.000000 27 C 1.395911 0.000000 28 C 2.410304 1.386701 0.000000 29 C 2.829280 2.430473 1.386428 0.000000 30 C 2.445868 2.787276 2.383030 1.391386 0.000000 31 C 1.396727 2.380961 2.724299 2.396730 1.385629 32 H 5.638292 5.629434 6.454824 7.218838 7.226503 33 H 3.163232 3.683933 4.097655 4.094847 3.621587 34 H 3.196218 3.611384 4.996521 5.879397 5.636228 35 H 2.765113 4.043005 5.001111 5.058357 4.105297 36 H 7.302316 8.314190 9.602142 10.032831 9.218692 37 H 8.341808 9.146920 10.517389 11.167286 10.526689 38 H 10.058678 10.634546 12.020287 12.854103 12.391848 39 H 8.150253 8.182483 9.464983 10.601094 10.584241 40 H 5.897466 6.123892 7.462346 8.473565 8.317772 41 H 2.147496 1.082750 2.148322 3.405875 3.869937 42 H 3.913246 3.406977 2.148860 1.084163 2.164793 43 H 3.413056 3.871190 3.380956 2.164689 1.084449 44 H 2.742013 3.991974 4.931934 4.989356 4.054718 45 H 3.462761 4.491335 5.717433 6.141307 5.436163 46 H 3.324127 3.653949 4.733632 5.438516 5.221745 47 H 4.007963 4.727078 5.638552 5.958997 5.404778 48 H 2.666614 3.192120 3.927454 4.234300 3.845796 31 32 33 34 35 31 C 0.000000 32 H 6.485885 0.000000 33 H 3.118420 4.162490 0.000000 34 H 4.435591 5.020108 4.971530 0.000000 35 H 2.833863 7.123858 4.783826 3.479599 0.000000 36 H 7.858931 8.741180 8.550648 5.223977 5.207010 37 H 9.149365 8.377514 9.278948 5.637163 6.817712 38 H 11.045743 9.127333 10.908439 7.027145 8.943018 39 H 9.445600 7.402178 9.505400 5.022513 8.084622 40 H 7.129636 6.475858 7.585946 2.757320 5.630155 41 H 3.369531 5.288584 4.240766 3.171406 4.523045 42 H 3.390734 8.002106 4.862011 6.933425 6.065334 43 H 2.136356 8.015613 4.126202 6.557514 4.577488 44 H 2.809096 5.155181 2.682105 3.643059 2.561366 45 H 4.107628 4.597731 3.789304 2.556658 3.021118 46 H 4.247832 7.419811 6.259202 2.651605 3.062893 47 H 4.427760 8.597277 6.840036 3.881778 2.513497 48 H 3.064318 7.889440 5.744998 3.746691 2.475770 36 37 38 39 40 36 H 0.000000 37 H 2.312865 0.000000 38 H 4.712843 2.457188 0.000000 39 H 6.302139 4.959649 4.305822 0.000000 40 H 4.763130 4.300683 4.958827 2.472909 0.000000 41 H 8.210928 8.808441 10.092388 7.334075 5.433697 42 H 11.095615 12.250396 13.925612 11.576173 9.491740 43 H 9.731315 11.175116 13.144402 11.548653 9.238899 44 H 6.034508 7.109551 9.064483 8.308925 6.115127 45 H 4.830499 5.527232 7.346041 6.681093 4.607102 46 H 5.808964 6.878074 8.454567 6.377227 4.041246 47 H 5.372685 6.965344 8.864407 7.543120 5.155855 48 H 6.703279 8.112589 9.924790 8.087700 5.702731 41 42 43 44 45 41 H 0.000000 42 H 4.291289 0.000000 43 H 4.953930 2.522943 0.000000 44 H 4.477062 5.989581 4.533646 0.000000 45 H 4.567111 7.200579 6.087147 1.772236 0.000000 46 H 3.494830 6.393028 6.056471 4.767277 4.408128 47 H 4.896582 6.872469 5.984037 4.909723 4.823196 48 H 3.556774 5.130746 4.542090 4.415796 4.737551 46 47 48 46 H 0.000000 47 H 1.775401 0.000000 48 H 1.774650 1.771091 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2295882 0.0722157 0.0655256 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2350913066 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-53453.chk" B after Tr= -0.000018 -0.000005 0.000008 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40649283. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2993. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 2823 390. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2993. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 2781 383. Error on total polarization charges = 0.00935 SCF Done: E(RAPF) = -1794.20712089 A.U. after 4 cycles NFock= 4 Conv=0.33D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000096 0.000000253 0.000000004 2 9 0.000000263 0.000000801 0.000000461 3 9 -0.000000023 0.000000703 0.000000078 4 8 -0.000000036 0.000000072 -0.000000156 5 7 0.000000404 0.000000072 0.000000405 6 7 0.000000411 -0.000000379 0.000000417 7 7 0.000000415 -0.000000105 0.000000565 8 7 -0.000000225 -0.000000023 -0.000000195 9 7 -0.000000475 -0.000001638 -0.000000894 10 6 0.000000460 -0.000000546 0.000000593 11 6 0.000000456 0.000000022 0.000000672 12 6 0.000000317 0.000000063 0.000000328 13 6 0.000000109 0.000000406 0.000000131 14 6 -0.000000043 0.000000355 0.000000024 15 6 -0.000000251 0.000000599 -0.000000187 16 6 -0.000000005 0.000000149 -0.000000062 17 6 -0.000000080 -0.000000069 -0.000000216 18 6 -0.000000113 -0.000000305 -0.000000158 19 6 -0.000000309 -0.000001461 -0.000000684 20 6 -0.000000215 -0.000000528 -0.000000376 21 6 -0.000000176 -0.000000746 -0.000000440 22 6 -0.000000214 -0.000001040 -0.000000526 23 6 -0.000000402 -0.000001088 -0.000000625 24 6 -0.000000421 -0.000000885 -0.000000690 25 6 -0.000000284 -0.000000654 -0.000000455 26 6 0.000000129 0.000000513 0.000000209 27 6 0.000000032 0.000000493 0.000000115 28 6 0.000000016 0.000000709 0.000000227 29 6 0.000000171 0.000000985 0.000000324 30 6 0.000000203 0.000000996 0.000000456 31 6 0.000000131 0.000000792 0.000000371 32 1 0.000000532 -0.000000617 0.000000517 33 1 0.000000566 0.000000274 0.000000757 34 1 -0.000000100 -0.000000101 0.000000009 35 1 0.000000028 0.000000622 0.000000139 36 1 -0.000000106 -0.000000213 -0.000000146 37 1 -0.000000125 -0.000000688 -0.000000268 38 1 -0.000000217 -0.000001206 -0.000000498 39 1 -0.000000423 -0.000000983 -0.000000703 40 1 -0.000000325 -0.000000473 -0.000000489 41 1 -0.000000073 0.000000330 -0.000000017 42 1 0.000000159 0.000001133 0.000000409 43 1 0.000000276 0.000001185 0.000000579 44 1 0.000000343 0.000000290 0.000000464 45 1 0.000000225 -0.000000008 0.000000323 46 1 -0.000000338 0.000000458 -0.000000344 47 1 -0.000000336 0.000000687 -0.000000296 48 1 -0.000000234 0.000000793 -0.000000152 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001638 RMS 0.000000497 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000135 RMS 0.000000029 Search for a local minimum. Step number 86 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 86 DE= 5.28D-11 DEPred=-8.20D-12 R=-6.43D+00 Trust test=-6.43D+00 RLast= 7.07D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 -1 0 0 -1 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 ITU= -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 0 -1 -1 0 0 ITU= 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 0 0 ITU= -1 0 0 -1 0 0 0 0 0 0 0 0 0 1 0 0 1 1 -1 1 ITU= -1 1 -1 -1 1 0 Eigenvalues --- 0.00214 0.00262 0.00300 0.00393 0.00485 Eigenvalues --- 0.00809 0.00945 0.01277 0.01448 0.01637 Eigenvalues --- 0.01795 0.01927 0.02048 0.02067 0.02080 Eigenvalues --- 0.02129 0.02142 0.02154 0.02175 0.02186 Eigenvalues --- 0.02195 0.02202 0.02213 0.02229 0.02234 Eigenvalues --- 0.02255 0.02261 0.02282 0.02300 0.02412 Eigenvalues --- 0.02468 0.02496 0.03119 0.04587 0.04690 Eigenvalues --- 0.04894 0.05100 0.05487 0.05559 0.05583 Eigenvalues --- 0.05805 0.06065 0.06137 0.06632 0.07267 Eigenvalues --- 0.07390 0.08476 0.08617 0.09889 0.12583 Eigenvalues --- 0.15098 0.15498 0.15784 0.15936 0.15949 Eigenvalues --- 0.15995 0.16001 0.16002 0.16010 0.16018 Eigenvalues --- 0.16022 0.16120 0.16173 0.16914 0.18577 Eigenvalues --- 0.19115 0.19277 0.20722 0.21974 0.22050 Eigenvalues --- 0.22245 0.22812 0.22991 0.23361 0.23740 Eigenvalues --- 0.23967 0.24510 0.24686 0.24838 0.24971 Eigenvalues --- 0.25072 0.25165 0.25815 0.26319 0.26572 Eigenvalues --- 0.27197 0.28449 0.29393 0.29762 0.30971 Eigenvalues --- 0.32127 0.33572 0.34447 0.34493 0.34530 Eigenvalues --- 0.34648 0.34683 0.34816 0.34947 0.35350 Eigenvalues --- 0.35415 0.35439 0.35463 0.35495 0.35563 Eigenvalues --- 0.35687 0.35974 0.36041 0.36450 0.37000 Eigenvalues --- 0.39449 0.40851 0.41198 0.42010 0.42330 Eigenvalues --- 0.42884 0.44095 0.45341 0.45609 0.46511 Eigenvalues --- 0.46751 0.46820 0.47141 0.47363 0.47541 Eigenvalues --- 0.47930 0.48391 0.49120 0.51318 0.51424 Eigenvalues --- 0.52427 0.53734 0.54059 0.56136 0.59232 Eigenvalues --- 0.64505 0.67626 1.26490 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 86 85 84 83 82 81 80 79 78 77 RFO step: Lambda=-1.42420702D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.13561852D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001811 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28399 0.00000 0.00000 0.00000 0.00000 3.28399 R2 3.24078 0.00000 0.00000 0.00000 0.00000 3.24078 R3 2.56039 -0.00000 0.00000 0.00000 0.00000 2.56040 R4 2.54003 0.00000 0.00000 0.00000 0.00000 2.54003 R5 2.65202 0.00000 0.00000 -0.00000 -0.00000 2.65202 R6 1.84701 0.00000 0.00000 0.00000 0.00000 1.84701 R7 2.55187 0.00000 0.00000 0.00000 0.00000 2.55187 R8 2.54375 -0.00000 0.00000 -0.00000 -0.00000 2.54375 R9 2.73198 -0.00000 0.00000 -0.00000 -0.00000 2.73198 R10 2.49770 -0.00000 0.00000 -0.00000 -0.00000 2.49770 R11 2.56659 0.00000 0.00000 0.00000 0.00000 2.56659 R12 2.49785 -0.00000 0.00000 -0.00000 -0.00000 2.49785 R13 2.46561 -0.00000 0.00000 -0.00000 -0.00000 2.46561 R14 2.60519 -0.00000 0.00000 -0.00000 -0.00000 2.60519 R15 2.19787 -0.00000 0.00000 -0.00000 -0.00000 2.19787 R16 2.04441 0.00000 0.00000 0.00000 0.00000 2.04441 R17 2.04293 -0.00000 0.00000 -0.00000 -0.00000 2.04293 R18 2.93706 -0.00000 0.00000 -0.00000 -0.00000 2.93706 R19 2.06209 0.00000 0.00000 0.00000 0.00000 2.06209 R20 2.06233 0.00000 0.00000 0.00000 0.00000 2.06233 R21 2.95973 0.00000 0.00000 0.00000 0.00000 2.95973 R22 2.88182 0.00000 0.00000 -0.00000 -0.00000 2.88182 R23 2.89967 -0.00000 0.00000 -0.00000 -0.00000 2.89967 R24 2.84265 -0.00000 0.00000 -0.00000 -0.00000 2.84265 R25 2.06638 0.00000 0.00000 0.00000 0.00000 2.06638 R26 2.06435 -0.00000 0.00000 -0.00000 -0.00000 2.06435 R27 2.06555 0.00000 0.00000 0.00000 0.00000 2.06555 R28 2.06492 0.00000 0.00000 0.00000 0.00000 2.06492 R29 2.59246 -0.00000 0.00000 -0.00000 -0.00000 2.59246 R30 2.04197 0.00000 0.00000 0.00000 0.00000 2.04197 R31 2.77702 -0.00000 0.00000 -0.00000 -0.00000 2.77702 R32 2.70086 0.00000 0.00000 0.00000 0.00000 2.70086 R33 2.65142 -0.00000 0.00000 -0.00000 -0.00000 2.65142 R34 2.65026 -0.00000 0.00000 -0.00000 -0.00000 2.65026 R35 2.61765 -0.00000 0.00000 0.00000 0.00000 2.61765 R36 2.05050 0.00000 0.00000 0.00000 0.00000 2.05050 R37 2.65080 -0.00000 0.00000 -0.00000 -0.00000 2.65080 R38 2.04971 0.00000 0.00000 0.00000 0.00000 2.04971 R39 2.64891 0.00000 0.00000 0.00000 0.00000 2.64891 R40 2.61958 -0.00000 0.00000 -0.00000 -0.00000 2.61958 R41 2.04993 0.00000 0.00000 0.00000 0.00000 2.04993 R42 2.04882 -0.00000 0.00000 0.00000 0.00000 2.04882 R43 2.63789 -0.00000 0.00000 -0.00000 -0.00000 2.63789 R44 2.63943 0.00000 0.00000 0.00000 0.00000 2.63943 R45 2.62049 -0.00000 0.00000 -0.00000 -0.00000 2.62049 R46 2.04610 -0.00000 0.00000 -0.00000 -0.00000 2.04610 R47 2.61997 -0.00000 0.00000 0.00000 0.00000 2.61997 R48 2.62934 0.00000 0.00000 -0.00000 -0.00000 2.62934 R49 2.04877 -0.00000 0.00000 -0.00000 -0.00000 2.04877 R50 2.61846 0.00000 0.00000 0.00000 0.00000 2.61846 R51 2.04931 0.00000 0.00000 0.00000 0.00000 2.04931 A1 1.56409 -0.00000 0.00000 -0.00000 -0.00000 1.56409 A2 1.85758 -0.00000 0.00000 0.00000 0.00000 1.85758 A3 1.91338 0.00000 0.00000 0.00000 0.00000 1.91338 A4 2.11061 0.00000 0.00000 0.00000 0.00000 2.11061 A5 2.25878 -0.00000 0.00000 -0.00000 -0.00000 2.25878 A6 1.78733 -0.00000 0.00000 -0.00000 -0.00000 1.78733 A7 1.78476 0.00000 0.00000 -0.00000 -0.00000 1.78476 A8 1.96107 0.00000 0.00000 -0.00000 -0.00000 1.96107 A9 2.01072 -0.00000 0.00000 -0.00000 -0.00000 2.01072 A10 2.12132 0.00000 0.00000 0.00000 0.00000 2.12132 A11 2.15113 -0.00000 0.00000 -0.00000 -0.00000 2.15113 A12 1.92858 0.00000 0.00000 0.00000 0.00000 1.92858 A13 2.14607 0.00000 0.00000 0.00000 0.00000 2.14607 A14 2.20848 -0.00000 0.00000 -0.00000 -0.00000 2.20848 A15 1.96939 0.00000 0.00000 0.00000 0.00000 1.96939 A16 1.89858 -0.00000 0.00000 -0.00000 -0.00000 1.89858 A17 1.85784 -0.00000 0.00000 0.00000 0.00000 1.85784 A18 1.92835 -0.00000 0.00000 -0.00000 -0.00000 1.92835 A19 1.91199 -0.00000 0.00000 0.00000 0.00000 1.91199 A20 1.89515 0.00000 0.00000 -0.00000 -0.00000 1.89515 A21 1.91794 0.00000 0.00000 0.00000 0.00000 1.91794 A22 1.92584 0.00000 0.00000 -0.00000 -0.00000 1.92584 A23 1.87165 -0.00000 0.00000 0.00000 0.00000 1.87165 A24 1.90699 -0.00000 0.00000 -0.00000 -0.00000 1.90699 A25 1.91502 0.00000 0.00000 -0.00000 -0.00000 1.91502 A26 1.92623 0.00000 0.00000 0.00000 0.00000 1.92623 A27 1.94689 0.00000 0.00000 -0.00000 -0.00000 1.94689 A28 1.92833 -0.00000 0.00000 -0.00000 -0.00000 1.92833 A29 1.88421 -0.00000 0.00000 0.00000 0.00000 1.88421 A30 1.91082 0.00000 0.00000 0.00000 0.00000 1.91082 A31 1.90224 0.00000 0.00000 0.00000 0.00000 1.90224 A32 1.89015 -0.00000 0.00000 0.00000 0.00000 1.89015 A33 1.92431 -0.00000 0.00000 0.00000 0.00000 1.92431 A34 1.92629 0.00000 0.00000 0.00000 0.00000 1.92629 A35 1.93096 -0.00000 0.00000 -0.00000 -0.00000 1.93095 A36 1.89643 0.00000 0.00000 0.00000 0.00000 1.89643 A37 1.89567 0.00000 0.00000 -0.00000 -0.00000 1.89567 A38 1.88930 -0.00000 0.00000 0.00000 0.00000 1.88930 A39 1.98177 -0.00000 0.00000 0.00000 0.00000 1.98177 A40 2.14274 0.00000 0.00000 0.00000 0.00000 2.14274 A41 2.15838 0.00000 0.00000 -0.00000 -0.00000 2.15838 A42 1.92822 0.00000 0.00000 -0.00000 -0.00000 1.92822 A43 2.10590 0.00000 0.00000 0.00000 0.00000 2.10590 A44 2.24879 -0.00000 0.00000 -0.00000 -0.00000 2.24879 A45 1.98955 -0.00000 0.00000 0.00000 0.00000 1.98955 A46 2.08860 0.00000 0.00000 0.00000 0.00000 2.08860 A47 2.20493 0.00000 0.00000 -0.00000 -0.00000 2.20493 A48 2.11548 -0.00000 0.00000 -0.00000 -0.00000 2.11548 A49 2.09345 0.00000 0.00000 -0.00000 -0.00000 2.09345 A50 2.07426 0.00000 0.00000 0.00000 0.00000 2.07426 A51 2.10897 -0.00000 0.00000 -0.00000 -0.00000 2.10897 A52 2.09847 0.00000 0.00000 -0.00000 -0.00000 2.09847 A53 2.07560 0.00000 0.00000 0.00000 0.00000 2.07560 A54 2.09063 -0.00000 0.00000 -0.00000 -0.00000 2.09063 A55 2.09951 0.00000 0.00000 0.00000 0.00000 2.09951 A56 2.09301 -0.00000 0.00000 -0.00000 -0.00000 2.09301 A57 2.09417 0.00000 0.00000 0.00000 0.00000 2.09417 A58 2.09597 0.00000 0.00000 -0.00000 -0.00000 2.09597 A59 2.09304 -0.00000 0.00000 0.00000 0.00000 2.09304 A60 2.09057 0.00000 0.00000 -0.00000 -0.00000 2.09057 A61 2.09303 -0.00000 0.00000 -0.00000 -0.00000 2.09303 A62 2.09958 0.00000 0.00000 0.00000 0.00000 2.09958 A63 2.10886 -0.00000 0.00000 -0.00000 -0.00000 2.10886 A64 2.08274 0.00000 0.00000 -0.00000 -0.00000 2.08274 A65 2.09156 0.00000 0.00000 0.00000 0.00000 2.09156 A66 2.09976 0.00000 0.00000 0.00000 0.00000 2.09976 A67 2.14152 -0.00000 0.00000 0.00000 0.00000 2.14152 A68 2.04182 0.00000 0.00000 -0.00000 -0.00000 2.04182 A69 2.09510 -0.00000 0.00000 -0.00000 -0.00000 2.09510 A70 2.08655 -0.00000 0.00000 0.00000 0.00000 2.08655 A71 2.10154 0.00000 0.00000 -0.00000 -0.00000 2.10154 A72 2.07013 0.00000 0.00000 0.00000 0.00000 2.07013 A73 2.07623 -0.00000 0.00000 -0.00000 -0.00000 2.07623 A74 2.13682 0.00000 0.00000 0.00000 0.00000 2.13682 A75 2.06226 -0.00000 0.00000 -0.00000 -0.00000 2.06226 A76 2.10090 -0.00000 0.00000 -0.00000 -0.00000 2.10090 A77 2.12003 0.00000 0.00000 0.00000 0.00000 2.12003 A78 2.08259 -0.00000 0.00000 -0.00000 -0.00000 2.08259 A79 2.11945 0.00000 0.00000 0.00000 0.00000 2.11945 A80 2.08114 -0.00000 0.00000 -0.00000 -0.00000 2.08114 A81 2.08334 0.00000 0.00000 0.00000 0.00000 2.08334 A82 2.05206 0.00000 0.00000 -0.00000 -0.00000 2.05206 A83 2.14778 -0.00000 0.00000 0.00000 0.00000 2.14778 A84 3.14103 0.00000 0.00000 0.00000 0.00000 3.14103 A85 3.14245 0.00000 0.00000 0.00000 0.00000 3.14245 D1 0.00082 0.00000 0.00000 0.00000 0.00000 0.00082 D2 3.11686 0.00000 0.00000 0.00000 0.00000 3.11687 D3 0.00676 -0.00000 0.00000 -0.00000 -0.00000 0.00676 D4 -3.11186 -0.00000 0.00000 0.00000 0.00000 -3.11186 D5 1.27053 -0.00000 0.00000 -0.00000 -0.00000 1.27052 D6 -0.83348 0.00000 0.00000 -0.00000 -0.00000 -0.83348 D7 -2.93207 -0.00000 0.00000 -0.00000 -0.00000 -2.93207 D8 0.00187 -0.00000 0.00000 -0.00000 -0.00000 0.00187 D9 3.11518 -0.00000 0.00000 0.00000 0.00000 3.11518 D10 -0.00285 -0.00000 0.00000 0.00000 0.00000 -0.00285 D11 -3.13384 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-0.00000 -0.00000 3.13882 D122 -0.00061 -0.00000 0.00000 -0.00000 -0.00000 -0.00061 D123 -0.00349 0.00000 0.00000 -0.00000 -0.00000 -0.00349 D124 3.14026 -0.00000 0.00000 -0.00000 -0.00000 3.14026 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000107 0.000006 NO RMS Displacement 0.000018 0.000004 NO Predicted change in Energy=-6.426043D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965002 7.977808 6.696178 2 9 0 -2.000555 10.814031 2.790447 3 9 0 2.384595 9.355881 -0.047431 4 8 0 1.084289 8.430108 4.473324 5 7 0 1.112230 11.209734 5.093614 6 7 0 2.117111 10.937279 5.953581 7 7 0 2.694587 12.634685 4.573023 8 7 0 -0.488043 7.380427 6.491698 9 7 0 3.764718 4.202457 11.976112 10 6 0 3.038850 11.816508 5.600996 11 6 0 1.474407 12.219256 4.280182 12 6 0 -0.110569 10.438699 5.111384 13 6 0 -0.053996 9.196425 4.179093 14 6 0 -1.351649 8.342114 4.377330 15 6 0 -1.365900 7.116375 3.454368 16 6 0 -1.473549 7.894169 5.808170 17 6 0 -2.183208 7.277923 8.052647 18 6 0 -0.863213 7.031636 7.771602 19 6 0 2.980863 4.684896 11.265098 20 6 0 0.124511 6.436283 8.682369 21 6 0 -0.109833 6.366581 10.063976 22 6 0 0.820468 5.791118 10.913782 23 6 0 2.016709 5.277016 10.391876 24 6 0 2.266417 5.348567 9.014408 25 6 0 1.326436 5.923415 8.173220 26 6 0 0.067776 9.647529 2.727445 27 6 0 1.184459 9.289985 1.969985 28 6 0 1.297015 9.716451 0.655300 29 6 0 0.330567 10.498860 0.042114 30 6 0 -0.788110 10.862854 0.785097 31 6 0 -0.898398 10.436318 2.098822 32 1 0 3.991812 11.872399 6.110064 33 1 0 0.826362 12.616685 3.511547 34 1 0 0.907648 7.989445 5.327673 35 1 0 -2.211409 8.975225 4.141364 36 1 0 -2.733401 7.070027 8.959114 37 1 0 -1.019818 6.780991 10.485381 38 1 0 0.631582 5.744546 11.980855 39 1 0 3.191747 4.951484 8.610883 40 1 0 1.515246 5.972322 7.106716 41 1 0 1.959311 8.679504 2.416377 42 1 0 0.452554 10.813421 -0.988215 43 1 0 -1.576569 11.472908 0.358253 44 1 0 -0.940313 11.089420 4.830620 45 1 0 -0.256496 10.114573 6.143208 46 1 0 -0.483918 6.497373 3.634079 47 1 0 -2.259245 6.513437 3.636407 48 1 0 -1.368437 7.423865 2.405819 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.922302 0.000000 3 F 8.717427 5.423033 0.000000 4 O 4.641381 4.246342 4.794275 0.000000 5 N 5.444023 3.892376 5.611241 2.848133 0.000000 6 N 5.927714 5.193822 6.211644 3.089302 1.350393 7 N 7.630546 5.341976 5.674086 4.503495 2.192111 8 N 2.556170 5.270350 7.410443 2.765482 4.379396 9 N 9.349872 12.701485 13.154015 9.019399 10.173809 10 C 7.209805 5.856598 6.195761 4.069355 2.082660 11 C 6.598126 4.033525 5.268358 3.814071 1.346097 12 C 4.088441 3.016566 5.831956 2.422651 1.445700 13 C 4.036669 2.886880 4.882178 1.403391 2.499969 14 C 2.848277 3.008264 5.879265 2.439416 3.847988 15 C 3.715983 3.810018 5.598589 2.961012 5.058048 16 C 1.737811 4.232019 7.163096 2.934549 4.264952 17 C 1.714949 6.342568 9.528588 4.981528 5.922409 18 C 2.543481 6.357041 8.779957 4.077638 5.341395 19 C 8.189726 11.584495 12.253446 7.984472 9.173467 20 C 3.983259 7.641684 9.478472 4.755268 6.053147 21 C 4.700011 8.732632 10.835065 6.077784 7.046564 22 C 6.074502 9.958734 11.631948 6.965154 7.957441 23 C 6.765346 10.226371 11.213902 6.770573 8.005423 24 C 6.297210 9.317513 9.909060 5.613802 7.145492 25 C 4.981830 7.997577 8.971099 4.475642 6.121685 26 C 5.266550 2.375434 3.626658 2.358708 3.021609 27 C 6.424698 3.624940 2.348326 2.648797 3.667112 28 C 7.594727 4.078909 1.344125 4.034506 4.686435 29 C 7.841750 3.617567 2.352329 4.948076 5.160813 30 C 6.928436 2.343892 3.609727 4.798661 4.721751 31 C 5.608102 1.354903 4.068389 3.687029 3.689117 32 H 7.994288 6.931700 6.843301 4.793953 3.124786 33 H 6.784946 3.429432 5.072204 4.303366 2.136391 34 H 4.107355 4.782619 5.739360 0.977393 3.235259 35 H 2.844260 2.291429 6.230101 3.356930 4.116600 36 H 2.449200 7.253074 10.608339 6.045402 6.846031 37 H 4.424271 8.742956 11.364868 6.579642 7.295927 38 H 6.771314 10.820879 12.680475 7.986251 8.805304 39 H 7.122520 9.757404 9.747646 5.801862 7.474039 40 H 4.925763 7.377885 7.961536 3.627836 5.625432 41 H 6.561854 4.514052 2.590116 2.249198 3.779842 42 H 8.875263 4.505112 2.596590 5.992302 6.130325 43 H 7.369720 2.555279 4.509679 5.768241 5.451839 44 H 4.154733 2.315655 6.152687 3.361341 2.072818 45 H 3.493930 3.843435 6.773107 2.724635 2.043144 46 H 4.209978 4.652465 5.472928 2.626608 5.185005 47 H 3.464776 4.390635 6.573842 3.943764 5.962005 48 H 4.611188 3.469977 4.882251 3.361988 5.264101 6 7 8 9 10 6 N 0.000000 7 N 2.262876 0.000000 8 N 4.441576 6.435656 0.000000 9 N 9.183861 11.271796 7.633103 0.000000 10 C 1.321727 1.358182 5.736823 9.957045 0.000000 11 C 2.203814 1.321808 5.670650 11.346450 2.086681 12 C 2.433195 3.602927 3.376504 10.051520 3.472307 13 C 3.300468 4.419448 2.972270 10.015778 4.295619 14 C 4.609962 5.902244 2.478146 10.052634 5.731078 15 C 5.742538 6.941951 3.172653 10.365051 6.789778 16 C 4.708981 6.432063 1.304747 8.894475 5.982425 17 C 6.024094 8.037136 2.306655 7.760792 7.340247 18 C 5.238471 7.367700 1.378609 6.862937 6.544664 19 C 8.249276 10.395430 6.487260 1.163064 9.107430 20 C 5.628117 7.868430 2.462858 5.393499 6.850916 21 C 6.538035 8.792295 3.732572 4.832375 7.715834 22 C 7.264148 9.515879 4.877799 3.510128 8.333800 23 C 7.193547 9.404991 5.090138 2.592299 8.170817 24 C 6.373748 8.543814 4.252008 3.511433 7.354067 25 C 5.539928 7.737855 2.871016 4.834140 6.654115 26 C 4.033755 4.385133 4.429253 11.351389 4.667873 27 C 4.410494 4.499257 5.185515 11.517954 4.796490 28 C 5.498615 5.081127 6.535058 12.831776 5.648375 29 C 6.191074 5.538905 7.210539 13.923304 6.322353 30 C 5.929509 5.442145 6.691982 13.795939 6.224786 31 C 4.919698 4.885083 5.366957 12.576428 5.447208 32 H 2.100819 2.150900 6.355515 9.658680 1.081856 33 H 3.232641 2.148794 6.166632 12.291543 3.146614 34 H 3.247197 5.033974 1.916719 8.167366 4.388979 35 H 5.086244 6.135697 3.322264 10.948821 6.145619 36 H 6.893209 8.925595 3.350540 7.716916 8.192979 37 H 6.903062 9.111450 4.073281 5.635858 8.104717 38 H 8.093164 10.325017 5.836138 3.492077 9.130512 39 H 6.636704 8.693852 4.891990 3.494868 7.497423 40 H 5.132520 7.224786 2.524712 5.648324 6.224393 41 H 4.199317 4.564560 4.928020 10.709434 4.598695 42 H 7.139652 6.266665 8.283675 14.924780 7.149323 43 H 6.725911 6.112019 7.453351 14.709299 6.993319 44 H 3.260680 3.958118 4.089054 10.982970 4.117751 45 H 2.519288 4.186327 2.765974 9.227461 3.748317 46 H 5.644307 6.975034 2.990951 9.638831 6.676215 47 H 6.640193 7.930156 3.470088 10.544166 7.749321 48 H 6.089314 6.953962 4.179879 11.327721 6.994901 11 12 13 14 15 11 C 0.000000 12 C 2.524565 0.000000 13 C 3.388767 1.554223 0.000000 14 C 4.798777 2.544559 1.566221 0.000000 15 C 5.898195 3.919106 2.563772 1.534438 0.000000 16 C 5.452666 2.969488 2.522874 1.504266 2.481318 17 C 7.212933 4.789297 4.818570 3.915603 4.673143 18 C 6.675768 4.387632 4.271682 3.671104 4.347228 19 C 10.383883 8.973928 8.931726 8.921168 9.263581 20 C 7.392174 5.369034 5.284860 4.934025 5.478672 21 C 8.379492 6.411732 6.530159 6.146769 6.769550 22 C 9.260304 7.492306 7.597160 7.345125 7.885389 23 C 9.265073 7.684522 7.632055 7.544231 7.934375 24 C 8.381321 6.840549 6.600803 6.599562 6.872621 25 C 7.403732 5.641597 5.345207 5.237463 5.562319 26 C 3.317134 2.518118 1.524993 2.537912 2.998431 27 C 3.741886 3.586785 2.534302 3.622929 3.665011 28 C 4.408546 4.728596 3.809564 4.770507 4.656855 29 C 4.714801 5.088783 4.354173 5.125964 5.095359 30 C 4.378861 4.399514 3.851638 4.424460 4.636265 31 C 3.683396 3.113874 2.564737 3.127735 3.616363 32 H 3.131471 4.458968 5.220925 6.634596 7.640522 33 H 1.081069 2.860234 3.594277 4.874964 5.921376 34 H 4.394286 2.661276 1.923746 2.476278 3.072547 35 H 4.912051 2.737923 2.169051 1.093480 2.154570 36 H 8.130965 5.747366 5.877871 4.951786 5.672251 37 H 8.619766 6.563948 6.821760 6.313122 7.047510 38 H 10.096166 8.353172 8.558795 8.276119 8.864132 39 H 8.632771 7.298035 6.942272 7.075436 7.214468 40 H 6.856759 5.154915 4.629075 4.613518 4.790564 41 H 4.029733 3.826516 2.725396 3.862852 3.818092 42 H 5.547663 6.136989 5.438046 6.176697 6.058999 43 H 5.024641 5.080453 4.701003 5.099554 5.348803 44 H 2.722202 1.091211 2.189401 2.814669 4.226143 45 H 3.300997 1.091336 2.177555 2.731171 4.177299 46 H 6.082140 4.225620 2.786889 2.169896 1.092406 47 H 6.849158 4.711692 3.515118 2.171809 1.093040 48 H 5.881392 4.241643 2.830940 2.174930 1.092708 16 17 18 19 20 16 C 0.000000 17 C 2.433321 0.000000 18 C 2.229695 1.371871 0.000000 19 C 7.740754 6.611449 5.699879 0.000000 20 C 3.597256 2.535838 1.469538 4.230436 0.000000 21 C 4.722830 3.029005 2.502969 3.717952 1.403073 22 C 5.979348 4.406671 3.774514 2.452439 2.424829 23 C 6.327855 5.207200 4.270653 1.429236 2.801201 24 C 5.545034 4.944347 3.764555 2.452854 2.425106 25 C 4.161400 3.763885 2.486768 3.718974 1.402459 26 C 3.865336 6.248179 5.757878 10.295888 6.765829 27 C 4.872882 7.237980 6.553767 10.527727 7.370428 28 C 6.127709 8.531068 7.906743 11.862534 8.750321 29 C 6.579259 8.992338 8.555217 12.914395 9.549921 30 C 5.874877 8.222853 7.968383 12.735883 9.099138 31 C 4.533496 6.861066 6.616157 11.495570 7.771082 32 H 6.766656 7.938118 7.054429 8.902617 7.150114 33 H 5.732907 7.627678 7.224646 11.299234 8.088718 34 H 2.431061 4.181524 3.166408 7.104314 3.778836 35 H 2.119283 4.263773 4.332874 9.803785 5.702936 36 H 3.492117 1.080562 2.215685 6.607513 2.940388 37 H 4.829217 2.742009 2.729825 4.583341 2.163138 38 H 6.866913 5.070020 4.648529 2.674750 3.408171 39 H 6.187050 5.883374 4.634018 2.675892 3.408471 40 H 3.783202 4.034593 2.687245 4.593216 2.152228 41 H 4.889329 7.133893 6.273799 9.762188 6.903708 42 H 7.643479 10.059035 9.631591 13.931793 10.620130 43 H 6.520705 8.784624 8.671305 13.631088 9.876851 44 H 3.383722 5.143321 5.012079 9.889189 6.133637 45 H 2.554146 3.924890 3.538965 8.136070 4.485791 46 H 2.767143 4.797978 4.189082 8.574511 5.085190 47 H 2.690779 4.482566 4.395142 9.433940 5.581217 48 H 3.436310 5.707172 5.403769 10.242323 6.526813 21 22 23 24 25 21 C 0.000000 22 C 1.385203 0.000000 23 C 2.411816 1.402741 0.000000 24 C 2.790074 2.427806 1.401745 0.000000 25 C 2.415414 2.790016 2.411793 1.386223 0.000000 26 C 8.038709 9.080449 9.035664 7.927232 6.716376 27 C 8.702538 9.610726 9.366152 8.144281 7.059325 28 C 10.085833 10.994171 10.725086 9.481184 8.420636 29 C 10.849304 11.857318 11.714448 10.524975 9.383034 30 C 10.333156 11.441166 11.461186 10.366246 9.135300 31 C 8.979325 10.111177 10.192693 9.150224 7.887616 32 H 7.922812 8.373476 8.107652 7.346604 6.837489 33 H 9.103547 10.068836 10.130478 9.229343 8.171972 34 H 5.108965 6.003737 5.850935 4.734185 3.541328 35 H 6.804335 8.074432 8.403727 7.546531 6.171366 36 H 2.932348 4.252801 5.275533 5.288162 4.291227 37 H 1.085076 2.133079 3.389864 3.874911 3.403885 38 H 2.147336 1.084662 2.159171 3.410175 3.874649 39 H 3.874843 3.410468 2.158383 1.084778 2.148391 40 H 3.397309 3.874184 3.395171 2.143039 1.084191 41 H 8.253287 9.046857 8.671148 7.397532 6.413875 42 H 11.926508 12.923483 12.751660 11.541543 10.421503 43 H 11.064671 12.224881 12.327787 11.278525 10.014890 44 H 7.098092 8.256949 8.570624 7.793882 6.557342 45 H 5.425990 6.527671 6.827928 6.109312 4.918580 46 H 6.442098 7.429286 7.308230 6.150776 4.920428 47 H 6.779025 7.935147 8.090048 7.124706 5.812736 48 H 7.832579 8.935468 8.935618 7.822562 6.540382 26 27 28 29 30 26 C 0.000000 27 C 1.395911 0.000000 28 C 2.410304 1.386701 0.000000 29 C 2.829280 2.430473 1.386428 0.000000 30 C 2.445868 2.787276 2.383030 1.391386 0.000000 31 C 1.396727 2.380961 2.724299 2.396730 1.385629 32 H 5.638282 5.629418 6.454805 7.218819 7.226487 33 H 3.163250 3.683962 4.097685 4.094870 3.621598 34 H 3.196219 3.611384 4.996522 5.879398 5.636228 35 H 2.765112 4.043005 5.001110 5.058356 4.105296 36 H 7.302314 8.314190 9.602142 10.032830 9.218689 37 H 8.341791 9.146904 10.517373 11.167270 10.526671 38 H 10.058665 10.634535 12.020276 12.854091 12.391835 39 H 8.150269 8.182501 9.465000 10.601110 10.584256 40 H 5.897485 6.123913 7.462366 8.473583 8.317789 41 H 2.147496 1.082750 2.148322 3.405875 3.869937 42 H 3.913246 3.406977 2.148860 1.084163 2.164793 43 H 3.413056 3.871190 3.380956 2.164689 1.084449 44 H 2.742013 3.991974 4.931935 4.989358 4.054720 45 H 3.462761 4.491334 5.717432 6.141308 5.436164 46 H 3.324129 3.653953 4.733636 5.438519 5.221748 47 H 4.007964 4.727079 5.638553 5.958999 5.404779 48 H 2.666615 3.192121 3.927455 4.234302 3.845798 31 32 33 34 35 31 C 0.000000 32 H 6.485874 0.000000 33 H 3.118428 4.162490 0.000000 34 H 4.435591 5.020113 4.971546 0.000000 35 H 2.833862 7.123859 4.783823 3.479599 0.000000 36 H 7.858928 8.741187 8.550632 5.223976 5.207011 37 H 9.149346 8.377486 9.278904 5.637148 6.817705 38 H 11.045730 9.127317 10.908410 7.027134 8.943014 39 H 9.445615 7.402248 9.505450 5.022528 8.084627 40 H 7.129653 6.475925 7.585997 2.757346 5.630160 41 H 3.369531 5.288570 4.240797 3.171406 4.523045 42 H 3.390734 8.002085 4.862032 6.933426 6.065332 43 H 2.136356 8.015597 4.126205 6.557514 4.577486 44 H 2.809097 5.155182 2.682095 3.643058 2.561363 45 H 4.107629 4.597736 3.789299 2.556657 3.021122 46 H 4.247834 7.419809 6.259219 2.651603 3.062893 47 H 4.427761 8.597277 6.840043 3.881777 2.513497 48 H 3.064320 7.889434 5.745012 3.746689 2.475770 36 37 38 39 40 36 H 0.000000 37 H 2.312877 0.000000 38 H 4.712847 2.457189 0.000000 39 H 6.302132 4.959649 4.305822 0.000000 40 H 4.763122 4.300683 4.958828 2.472910 0.000000 41 H 8.210929 8.808427 10.092377 7.334095 5.433720 42 H 11.095614 12.250379 13.925600 11.576190 9.491758 43 H 9.731312 11.175097 13.144388 11.548668 9.238914 44 H 6.034496 7.109515 9.064457 8.308945 6.115152 45 H 4.830491 5.527196 7.346015 6.681114 4.607131 46 H 5.808967 6.878079 8.454571 6.377215 4.041231 47 H 5.372692 6.965358 8.864417 7.543104 5.155835 48 H 6.703282 8.112592 9.924792 8.087692 5.702722 41 42 43 44 45 41 H 0.000000 42 H 4.291289 0.000000 43 H 4.953930 2.522943 0.000000 44 H 4.477062 5.989583 4.533647 0.000000 45 H 4.567109 7.200579 6.087148 1.772236 0.000000 46 H 3.494833 6.393031 6.056473 4.767274 4.408127 47 H 4.896584 6.872470 5.984037 4.909720 4.823197 48 H 3.556775 5.130748 4.542092 4.415795 4.737552 46 47 48 46 H 0.000000 47 H 1.775401 0.000000 48 H 1.774650 1.771091 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2295883 0.0722156 0.0655257 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2349456491 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-53453.chk" B after Tr= 0.000016 0.000004 -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= 40649283. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 252. Iteration 1 A*A^-1 deviation from orthogonality is 3.50D-15 for 3015 2545. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 252. Iteration 1 A^-1*A deviation from orthogonality is 2.43D-15 for 1100 308. Error on total polarization charges = 0.00935 SCF Done: E(RAPF) = -1794.20712089 A.U. after 3 cycles NFock= 3 Conv=0.72D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000001 0.000000227 0.000000028 2 9 0.000000261 0.000000816 0.000000462 3 9 -0.000000019 0.000000688 0.000000096 4 8 -0.000000032 0.000000068 -0.000000020 5 7 0.000000363 -0.000000147 0.000000582 6 7 0.000000283 -0.000000260 0.000000345 7 7 0.000000708 -0.000000168 0.000000698 8 7 -0.000000093 -0.000000084 -0.000000183 9 7 -0.000000476 -0.000001635 -0.000000893 10 6 0.000000431 -0.000000396 0.000000492 11 6 0.000000472 0.000000008 0.000000615 12 6 0.000000306 0.000000184 0.000000344 13 6 0.000000045 0.000000242 0.000000140 14 6 -0.000000052 0.000000417 -0.000000005 15 6 -0.000000274 0.000000626 -0.000000210 16 6 -0.000000141 0.000000203 -0.000000044 17 6 -0.000000115 -0.000000112 -0.000000147 18 6 -0.000000156 -0.000000224 -0.000000259 19 6 -0.000000210 -0.000001516 -0.000000595 20 6 -0.000000218 -0.000000542 -0.000000405 21 6 -0.000000201 -0.000000771 -0.000000382 22 6 -0.000000404 -0.000000986 -0.000000451 23 6 -0.000000355 -0.000001107 -0.000000678 24 6 -0.000000316 -0.000000900 -0.000000730 25 6 -0.000000353 -0.000000568 -0.000000516 26 6 0.000000086 0.000000528 0.000000188 27 6 0.000000007 0.000000497 0.000000134 28 6 0.000000036 0.000000743 0.000000147 29 6 0.000000142 0.000000960 0.000000366 30 6 0.000000192 0.000000994 0.000000490 31 6 0.000000184 0.000000777 0.000000336 32 1 0.000000473 -0.000000635 0.000000496 33 1 0.000000511 0.000000302 0.000000685 34 1 -0.000000080 -0.000000045 -0.000000125 35 1 0.000000046 0.000000601 0.000000155 36 1 -0.000000137 -0.000000181 -0.000000203 37 1 -0.000000105 -0.000000743 -0.000000272 38 1 -0.000000223 -0.000001233 -0.000000483 39 1 -0.000000389 -0.000000965 -0.000000712 40 1 -0.000000295 -0.000000460 -0.000000469 41 1 -0.000000057 0.000000308 -0.000000004 42 1 0.000000157 0.000001141 0.000000404 43 1 0.000000292 0.000001186 0.000000571 44 1 0.000000348 0.000000295 0.000000527 45 1 0.000000247 -0.000000045 0.000000276 46 1 -0.000000324 0.000000441 -0.000000336 47 1 -0.000000326 0.000000692 -0.000000297 48 1 -0.000000237 0.000000781 -0.000000160 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001635 RMS 0.000000497 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000216 RMS 0.000000036 Search for a local minimum. Step number 87 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 87 DE= -2.09D-11 DEPred=-6.43D-12 R= 3.26D+00 Trust test= 3.26D+00 RLast= 6.33D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 -1 0 0 -1 -1 0 -1 -1 0 0 -1 0 -1 0 0 ITU= -1 -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 0 -1 -1 0 ITU= 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 0 ITU= 0 -1 0 0 -1 0 0 0 0 0 0 0 0 0 1 0 0 1 1 -1 ITU= 1 -1 1 -1 -1 1 0 Eigenvalues --- 0.00211 0.00249 0.00310 0.00389 0.00534 Eigenvalues --- 0.00800 0.00940 0.01263 0.01452 0.01637 Eigenvalues --- 0.01795 0.01926 0.02047 0.02067 0.02080 Eigenvalues --- 0.02129 0.02141 0.02154 0.02175 0.02185 Eigenvalues --- 0.02195 0.02202 0.02213 0.02229 0.02234 Eigenvalues --- 0.02255 0.02260 0.02284 0.02298 0.02412 Eigenvalues --- 0.02469 0.02494 0.03116 0.04580 0.04695 Eigenvalues --- 0.04893 0.05095 0.05489 0.05556 0.05581 Eigenvalues --- 0.05854 0.06036 0.06138 0.06632 0.07283 Eigenvalues --- 0.07382 0.08475 0.08592 0.09881 0.12592 Eigenvalues --- 0.15120 0.15504 0.15757 0.15932 0.15950 Eigenvalues --- 0.15994 0.16001 0.16002 0.16010 0.16018 Eigenvalues --- 0.16021 0.16120 0.16180 0.16925 0.18504 Eigenvalues --- 0.19083 0.19280 0.20748 0.22004 0.22024 Eigenvalues --- 0.22097 0.22777 0.22990 0.23371 0.23751 Eigenvalues --- 0.23967 0.24489 0.24684 0.24840 0.24971 Eigenvalues --- 0.25071 0.25165 0.25817 0.26301 0.26571 Eigenvalues --- 0.27214 0.28448 0.29391 0.29784 0.30990 Eigenvalues --- 0.32128 0.33563 0.34448 0.34492 0.34528 Eigenvalues --- 0.34634 0.34685 0.34819 0.34959 0.35350 Eigenvalues --- 0.35415 0.35440 0.35464 0.35495 0.35563 Eigenvalues --- 0.35688 0.35977 0.36053 0.36449 0.36963 Eigenvalues --- 0.39430 0.40849 0.41258 0.42083 0.42323 Eigenvalues --- 0.42866 0.44032 0.45311 0.45511 0.46499 Eigenvalues --- 0.46723 0.46812 0.47090 0.47375 0.47541 Eigenvalues --- 0.47929 0.48395 0.49174 0.51191 0.51402 Eigenvalues --- 0.52344 0.53710 0.54050 0.56147 0.59240 Eigenvalues --- 0.64576 0.67634 1.26504 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 87 86 85 84 83 82 81 80 79 78 RFO step: Lambda=-2.66150729D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.11438005D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002457 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28399 -0.00000 0.00000 -0.00000 -0.00000 3.28399 R2 3.24078 -0.00000 0.00000 -0.00000 -0.00000 3.24078 R3 2.56040 -0.00000 0.00000 -0.00000 -0.00000 2.56039 R4 2.54003 0.00000 0.00000 -0.00000 -0.00000 2.54003 R5 2.65202 -0.00000 0.00000 -0.00000 -0.00000 2.65202 R6 1.84701 -0.00000 0.00000 -0.00000 -0.00000 1.84701 R7 2.55187 -0.00000 0.00000 -0.00000 -0.00000 2.55187 R8 2.54375 0.00000 0.00000 0.00000 0.00000 2.54375 R9 2.73198 -0.00000 0.00000 0.00000 0.00000 2.73198 R10 2.49770 -0.00000 0.00000 0.00000 0.00000 2.49770 R11 2.56659 -0.00000 0.00000 -0.00000 -0.00000 2.56659 R12 2.49785 0.00000 0.00000 0.00000 0.00000 2.49786 R13 2.46561 0.00000 0.00000 0.00000 0.00000 2.46561 R14 2.60519 -0.00000 0.00000 0.00000 0.00000 2.60519 R15 2.19787 -0.00000 0.00000 0.00000 0.00000 2.19787 R16 2.04441 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2.65026 R35 2.61765 0.00000 0.00000 -0.00000 -0.00000 2.61765 R36 2.05050 -0.00000 0.00000 -0.00000 -0.00000 2.05050 R37 2.65080 0.00000 0.00000 0.00000 0.00000 2.65080 R38 2.04971 0.00000 0.00000 -0.00000 -0.00000 2.04971 R39 2.64891 0.00000 0.00000 -0.00000 -0.00000 2.64891 R40 2.61958 0.00000 0.00000 0.00000 0.00000 2.61958 R41 2.04993 0.00000 0.00000 0.00000 0.00000 2.04993 R42 2.04882 -0.00000 0.00000 -0.00000 -0.00000 2.04882 R43 2.63789 -0.00000 0.00000 -0.00000 -0.00000 2.63789 R44 2.63943 0.00000 0.00000 -0.00000 -0.00000 2.63943 R45 2.62049 0.00000 0.00000 0.00000 0.00000 2.62049 R46 2.04610 0.00000 0.00000 0.00000 0.00000 2.04610 R47 2.61997 -0.00000 0.00000 0.00000 0.00000 2.61997 R48 2.62934 0.00000 0.00000 0.00000 0.00000 2.62934 R49 2.04877 0.00000 0.00000 0.00000 0.00000 2.04877 R50 2.61846 -0.00000 0.00000 -0.00000 -0.00000 2.61846 R51 2.04931 -0.00000 0.00000 -0.00000 -0.00000 2.04931 A1 1.56409 0.00000 0.00000 0.00000 0.00000 1.56409 A2 1.85758 -0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000145 0.000006 NO RMS Displacement 0.000025 0.000004 NO Predicted change in Energy=-1.236053D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965005 7.977806 6.696180 2 9 0 -2.000555 10.814038 2.790447 3 9 0 2.384584 9.355867 -0.047436 4 8 0 1.084285 8.430112 4.473324 5 7 0 1.112237 11.209731 5.093613 6 7 0 2.117104 10.937283 5.953598 7 7 0 2.694614 12.634657 4.573017 8 7 0 -0.488044 7.380434 6.491701 9 7 0 3.764726 4.202468 11.976112 10 6 0 3.038856 11.816496 5.601009 11 6 0 1.474434 12.219234 4.280167 12 6 0 -0.110568 10.438705 5.111381 13 6 0 -0.054000 9.196429 4.179093 14 6 0 -1.351653 8.342121 4.377334 15 6 0 -1.365910 7.116382 3.454371 16 6 0 -1.473551 7.894175 5.808174 17 6 0 -2.183211 7.277919 8.052647 18 6 0 -0.863214 7.031637 7.771604 19 6 0 2.980870 4.684905 11.265098 20 6 0 0.124511 6.436285 8.682370 21 6 0 -0.109851 6.366544 10.063972 22 6 0 0.820452 5.791084 10.913777 23 6 0 2.016714 5.277022 10.391876 24 6 0 2.266438 5.348611 9.014414 25 6 0 1.326455 5.923456 8.173225 26 6 0 0.067771 9.647530 2.727444 27 6 0 1.184452 9.289980 1.969982 28 6 0 1.297006 9.716443 0.655295 29 6 0 0.330560 10.498854 0.042111 30 6 0 -0.788114 10.862854 0.785095 31 6 0 -0.898401 10.436320 2.098820 32 1 0 3.991812 11.872388 6.110090 33 1 0 0.826404 12.616655 3.511516 34 1 0 0.907645 7.989450 5.327673 35 1 0 -2.211413 8.975234 4.141370 36 1 0 -2.733405 7.070021 8.959112 37 1 0 -1.019851 6.780920 10.485375 38 1 0 0.631552 5.744481 11.980847 39 1 0 3.191784 4.951561 8.610892 40 1 0 1.515279 5.972393 7.106726 41 1 0 1.959302 8.679497 2.416374 42 1 0 0.452546 10.813413 -0.988220 43 1 0 -1.576571 11.472910 0.358251 44 1 0 -0.940308 11.089432 4.830616 45 1 0 -0.256498 10.114581 6.143205 46 1 0 -0.483928 6.497378 3.634079 47 1 0 -2.259255 6.513446 3.636413 48 1 0 -1.368449 7.423871 2.405822 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.922309 0.000000 3 F 8.717426 5.423033 0.000000 4 O 4.641381 4.246342 4.794275 0.000000 5 N 5.444031 3.892381 5.611245 2.848126 0.000000 6 N 5.927712 5.193827 6.211670 3.089309 1.350393 7 N 7.630556 5.341987 5.674079 4.503476 2.192111 8 N 2.556170 5.270352 7.410441 2.765481 4.379391 9 N 9.349874 12.701487 13.154012 9.019399 10.173801 10 C 7.209805 5.856607 6.195781 4.069351 2.082660 11 C 6.598140 4.033534 5.268339 3.814049 1.346097 12 C 4.088450 3.016565 5.831956 2.422651 1.445700 13 C 4.036672 2.886880 4.882178 1.403391 2.499969 14 C 2.848276 3.008265 5.879263 2.439416 3.847987 15 C 3.715977 3.810018 5.598585 2.961015 5.058047 16 C 1.737810 4.232022 7.163094 2.934549 4.264951 17 C 1.714949 6.342575 9.528587 4.981529 5.922416 18 C 2.543481 6.357045 8.779956 4.077638 5.341396 19 C 8.189727 11.584497 12.253443 7.984472 9.173460 20 C 3.983259 7.641688 9.478470 4.755268 6.053145 21 C 4.700010 8.732648 10.835074 6.077797 7.046590 22 C 6.074502 9.958748 11.631956 6.965164 7.957461 23 C 6.765348 10.226374 11.213900 6.770573 8.005417 24 C 6.297212 9.317504 9.909045 5.613789 7.145459 25 C 4.981832 7.997568 8.971084 4.475627 6.121650 26 C 5.266553 2.375434 3.626658 2.358708 3.021612 27 C 6.424698 3.624940 2.348326 2.648797 3.667115 28 C 7.594727 4.078909 1.344125 4.034506 4.686440 29 C 7.841752 3.617567 2.352329 4.948075 5.160818 30 C 6.928440 2.343892 3.609727 4.798661 4.721757 31 C 5.608106 1.354903 4.068389 3.687029 3.689122 32 H 7.994284 6.931710 6.843332 4.793952 3.124786 33 H 6.784968 3.429441 5.072160 4.303338 2.136391 34 H 4.107355 4.782619 5.739359 0.977393 3.235252 35 H 2.844260 2.291431 6.230102 3.356930 4.116600 36 H 2.449199 7.253080 10.608337 6.045403 6.846039 37 H 4.424270 8.742983 11.364887 6.579664 7.295976 38 H 6.771312 10.820899 12.680490 7.986268 8.805339 39 H 7.122523 9.757387 9.747622 5.801839 7.473986 40 H 4.925767 7.377865 7.961509 3.627802 5.625369 41 H 6.561853 4.514052 2.590116 2.249198 3.779843 42 H 8.875265 4.505112 2.596591 5.992302 6.130331 43 H 7.369725 2.555279 4.509679 5.768241 5.451845 44 H 4.154749 2.315654 6.152686 3.361341 2.072820 45 H 3.493938 3.843431 6.773109 2.724635 2.043143 46 H 4.209972 4.652465 5.472922 2.626611 5.185003 47 H 3.464766 4.390635 6.573838 3.943766 5.962004 48 H 4.611182 3.469975 4.882248 3.361992 5.264101 6 7 8 9 10 6 N 0.000000 7 N 2.262875 0.000000 8 N 4.441567 6.435645 0.000000 9 N 9.183847 11.271769 7.633104 0.000000 10 C 1.321727 1.358182 5.736811 9.957020 0.000000 11 C 2.203814 1.321808 5.670643 11.346433 2.086681 12 C 2.433194 3.602928 3.376506 10.051522 3.472307 13 C 3.300475 4.419442 2.972270 10.015778 4.295620 14 C 4.609962 5.902240 2.478147 10.052636 5.731076 15 C 5.742544 6.941944 3.172656 10.365056 6.789778 16 C 4.708976 6.432059 1.304747 8.894476 5.982419 17 C 6.024090 8.037142 2.306654 7.760794 7.340245 18 C 5.238464 7.367696 1.378609 6.862938 6.544655 19 C 8.249263 10.395405 6.487261 1.163064 9.107406 20 C 5.628108 7.868420 2.462858 5.393500 6.850902 21 C 6.538054 8.792318 3.732576 4.832375 7.715852 22 C 7.264162 9.515894 4.877802 3.510128 8.333812 23 C 7.193534 9.404971 5.090139 2.592299 8.170795 24 C 6.373707 8.543758 4.252006 3.511434 7.354012 25 C 5.539885 7.737802 2.871013 4.834140 6.654061 26 C 4.033770 4.385131 4.429253 11.351389 4.667884 27 C 4.410515 4.499250 5.185513 11.517952 4.796505 28 C 5.498639 5.081124 6.535057 12.831775 5.648393 29 C 6.191094 5.538909 7.210539 13.923303 6.322373 30 C 5.929524 5.442153 6.691983 13.795939 6.224802 31 C 4.919711 4.885089 5.366957 12.576429 5.447220 32 H 2.100819 2.150900 6.355500 9.658647 1.081856 33 H 3.232641 2.148794 6.166627 12.291528 3.146614 34 H 3.247198 5.033957 1.916718 8.167367 4.388970 35 H 5.086243 6.135699 3.322264 10.948822 6.145620 36 H 6.893204 8.925604 3.350541 7.716919 8.192977 37 H 6.903104 9.111503 4.073287 5.635857 8.104762 38 H 8.093193 10.325052 5.836142 3.492077 9.130542 39 H 6.636642 8.693767 4.891986 3.494869 7.497341 40 H 5.132448 7.224700 2.524706 5.648324 6.224308 41 H 4.199340 4.564547 4.928017 10.709432 4.598707 42 H 7.139674 6.266670 8.283675 14.924779 7.149344 43 H 6.725924 6.112032 7.453353 14.709299 6.993335 44 H 3.260676 3.958123 4.089060 10.982974 4.117751 45 H 2.519281 4.186327 2.765976 9.227466 3.748313 46 H 5.644315 6.975022 2.990954 9.638837 6.676214 47 H 6.640196 7.930150 3.470090 10.544171 7.749320 48 H 6.089323 6.953956 4.179881 11.327726 6.994906 11 12 13 14 15 11 C 0.000000 12 C 2.524566 0.000000 13 C 3.388758 1.554224 0.000000 14 C 4.798773 2.544560 1.566220 0.000000 15 C 5.898186 3.919107 2.563772 1.534438 0.000000 16 C 5.452665 2.969491 2.522875 1.504267 2.481317 17 C 7.212945 4.789308 4.818573 3.915603 4.673138 18 C 6.675769 4.387639 4.271684 3.671105 4.347227 19 C 10.383868 8.973931 8.931727 8.921170 9.263586 20 C 7.392170 5.369040 5.284862 4.934026 5.478673 21 C 8.379519 6.411759 6.530174 6.146774 6.769547 22 C 9.260324 7.492329 7.597172 7.345130 7.885387 23 C 9.265061 7.684525 7.632056 7.544232 7.934378 24 C 8.381278 6.840532 6.600793 6.599560 6.872630 25 C 7.403689 5.641578 5.345194 5.237461 5.562327 26 C 3.317124 2.518118 1.524993 2.537911 2.998429 27 C 3.741868 3.586786 2.534302 3.622928 3.665008 28 C 4.408531 4.728597 3.809564 4.770506 4.656851 29 C 4.714794 5.088783 4.354173 5.125963 5.095356 30 C 4.378861 4.399513 3.851638 4.424460 4.636263 31 C 3.683396 3.113873 2.564737 3.127736 3.616362 32 H 3.131471 4.458967 5.220929 6.634595 7.640525 33 H 1.081069 2.860236 3.594261 4.874958 5.921360 34 H 4.394268 2.661276 1.923745 2.476277 3.072549 35 H 4.912054 2.737923 2.169051 1.093480 2.154570 36 H 8.130980 5.747377 5.877875 4.951785 5.672245 37 H 8.619822 6.563993 6.821785 6.313130 7.047504 38 H 10.096204 8.353206 8.558814 8.276125 8.864127 39 H 8.632702 7.298004 6.942252 7.075431 7.214480 40 H 6.856685 5.154874 4.629048 4.613512 4.790580 41 H 4.029710 3.826518 2.725396 3.862850 3.818089 42 H 5.547657 6.136989 5.438046 6.176697 6.058996 43 H 5.024646 5.080452 4.701003 5.099555 5.348802 44 H 2.722210 1.091211 2.189402 2.814673 4.226146 45 H 3.301000 1.091336 2.177555 2.731169 4.177299 46 H 6.082126 4.225621 2.786890 2.169896 1.092406 47 H 6.849152 4.711693 3.515118 2.171809 1.093040 48 H 5.881383 4.241643 2.830941 2.174930 1.092708 16 17 18 19 20 16 C 0.000000 17 C 2.433321 0.000000 18 C 2.229695 1.371871 0.000000 19 C 7.740756 6.611451 5.699880 0.000000 20 C 3.597256 2.535839 1.469538 4.230437 0.000000 21 C 4.722833 3.029002 2.502970 3.717952 1.403073 22 C 5.979351 4.406669 3.774515 2.452440 2.424829 23 C 6.327856 5.207201 4.270654 1.429236 2.801202 24 C 5.545033 4.944350 3.764556 2.452855 2.425106 25 C 4.161398 3.763889 2.486768 3.718975 1.402459 26 C 3.865336 6.248181 5.757879 10.295888 6.765830 27 C 4.872881 7.237980 6.553767 10.527725 7.370427 28 C 6.127708 8.531068 7.906742 11.862532 8.750320 29 C 6.579260 8.992339 8.555218 12.914394 9.549922 30 C 5.874878 8.222856 7.968385 12.735884 9.099140 31 C 4.533498 6.861070 6.616160 11.495571 7.771085 32 H 6.766648 7.938110 7.054416 8.902585 7.150095 33 H 5.732909 7.627697 7.224651 11.299221 8.088718 34 H 2.431060 4.181525 3.166409 7.104315 3.778837 35 H 2.119283 4.263773 4.332874 9.803785 5.702936 36 H 3.492116 1.080562 2.215686 6.607517 2.940390 37 H 4.829223 2.742002 2.729826 4.583341 2.163138 38 H 6.866916 5.070017 4.648529 2.674751 3.408171 39 H 6.187048 5.883379 4.634019 2.675892 3.408471 40 H 3.783199 4.034600 2.687246 4.593216 2.152228 41 H 4.889327 7.133892 6.273797 9.762186 6.903707 42 H 7.643479 10.059036 9.631592 13.931792 10.620130 43 H 6.520707 8.784629 8.671308 13.631089 9.876853 44 H 3.383730 5.143338 5.012090 9.889193 6.133647 45 H 2.554147 3.924901 3.538973 8.136075 4.485799 46 H 2.767143 4.797973 4.189081 8.574516 5.085191 47 H 2.690778 4.482558 4.395140 9.433944 5.581216 48 H 3.436310 5.707168 5.403769 10.242327 6.526814 21 22 23 24 25 21 C 0.000000 22 C 1.385203 0.000000 23 C 2.411816 1.402741 0.000000 24 C 2.790074 2.427806 1.401745 0.000000 25 C 2.415414 2.790016 2.411793 1.386223 0.000000 26 C 8.038723 9.080460 9.035665 7.927221 6.716364 27 C 8.702549 9.610736 9.366151 8.144268 7.059311 28 C 10.085844 10.994180 10.725084 9.481171 8.420622 29 C 10.849316 11.857328 11.714448 10.524963 9.383022 30 C 10.333169 11.441177 11.461187 10.366236 9.135289 31 C 8.979339 10.111189 10.192695 9.150214 7.887606 32 H 7.922824 8.373482 8.107624 7.346542 6.837430 33 H 9.103578 10.068860 10.130469 9.229303 8.171933 34 H 5.108977 6.003747 5.850936 4.734174 3.541313 35 H 6.804339 8.074436 8.403728 7.546529 6.171362 36 H 2.932342 4.252798 5.275536 5.288170 4.291234 37 H 1.085076 2.133078 3.389864 3.874911 3.403885 38 H 2.147335 1.084662 2.159171 3.410175 3.874649 39 H 3.874843 3.410468 2.158384 1.084778 2.148391 40 H 3.397309 3.874183 3.395171 2.143039 1.084191 41 H 8.253296 9.046866 8.671146 7.397517 6.413860 42 H 11.926520 12.923493 12.751660 11.541531 10.421491 43 H 11.064686 12.224893 12.327788 11.278516 10.014880 44 H 7.098122 8.256974 8.570630 7.793870 6.557328 45 H 5.426021 6.527696 6.827933 6.109297 4.918562 46 H 6.442093 7.429284 7.308235 6.150787 4.920439 47 H 6.779014 7.935139 8.090051 7.124720 5.812751 48 H 7.832577 8.935468 8.935622 7.822569 6.540389 26 27 28 29 30 26 C 0.000000 27 C 1.395910 0.000000 28 C 2.410304 1.386701 0.000000 29 C 2.829280 2.430473 1.386428 0.000000 30 C 2.445868 2.787276 2.383030 1.391386 0.000000 31 C 1.396727 2.380961 2.724299 2.396730 1.385629 32 H 5.638296 5.629440 6.454832 7.218845 7.226508 33 H 3.163226 3.683923 4.097645 4.094840 3.621582 34 H 3.196218 3.611383 4.996521 5.879397 5.636228 35 H 2.765113 4.043005 5.001111 5.058357 4.105298 36 H 7.302317 8.314190 9.602142 10.032831 9.218692 37 H 8.341815 9.146926 10.517395 11.167292 10.526695 38 H 10.058683 10.634551 12.020292 12.854108 12.391854 39 H 8.150248 8.182478 9.464977 10.601089 10.584236 40 H 5.897459 6.123885 7.462339 8.473559 8.317767 41 H 2.147496 1.082750 2.148322 3.405875 3.869937 42 H 3.913246 3.406977 2.148860 1.084163 2.164793 43 H 3.413056 3.871190 3.380956 2.164689 1.084449 44 H 2.742013 3.991974 4.931934 4.989356 4.054718 45 H 3.462761 4.491335 5.717433 6.141307 5.436163 46 H 3.324126 3.653948 4.733631 5.438515 5.221744 47 H 4.007962 4.727076 5.638550 5.958996 5.404777 48 H 2.666613 3.192119 3.927452 4.234299 3.845796 31 32 33 34 35 31 C 0.000000 32 H 6.485889 0.000000 33 H 3.118417 4.162490 0.000000 34 H 4.435591 5.020107 4.971524 0.000000 35 H 2.833864 7.123859 4.783827 3.479598 0.000000 36 H 7.858932 8.741179 8.550655 5.223978 5.207010 37 H 9.149372 8.377526 9.278964 5.637169 6.817714 38 H 11.045748 9.127342 10.908451 7.027150 8.943020 39 H 9.445596 7.402156 9.505384 5.022508 8.084621 40 H 7.129630 6.475835 7.585928 2.757312 5.630153 41 H 3.369531 5.288590 4.240755 3.171405 4.523045 42 H 3.390734 8.002114 4.862003 6.933425 6.065334 43 H 2.136356 8.015618 4.126200 6.557514 4.577489 44 H 2.809095 5.155180 2.682109 3.643059 2.561367 45 H 4.107627 4.597730 3.789305 2.556659 3.021117 46 H 4.247832 7.419812 6.259196 2.651606 3.062893 47 H 4.427760 8.597277 6.840033 3.881778 2.513497 48 H 3.064318 7.889442 5.744993 3.746691 2.475770 36 37 38 39 40 36 H 0.000000 37 H 2.312860 0.000000 38 H 4.712841 2.457188 0.000000 39 H 6.302142 4.959649 4.305822 0.000000 40 H 4.763133 4.300683 4.958828 2.472909 0.000000 41 H 8.210928 8.808447 10.092392 7.334069 5.433689 42 H 11.095616 12.250401 13.925617 11.576168 9.491734 43 H 9.731316 11.175122 13.144407 11.548649 9.238893 44 H 6.034513 7.109564 9.064493 8.308918 6.115118 45 H 4.830502 5.527246 7.346051 6.681086 4.607092 46 H 5.808962 6.878071 8.454565 6.377231 4.041252 47 H 5.372682 6.965339 8.864403 7.543126 5.155863 48 H 6.703277 8.112588 9.924790 8.087702 5.702734 41 42 43 44 45 41 H 0.000000 42 H 4.291289 0.000000 43 H 4.953930 2.522942 0.000000 44 H 4.477062 5.989581 4.533645 0.000000 45 H 4.567111 7.200579 6.087146 1.772236 0.000000 46 H 3.494828 6.393027 6.056471 4.767278 4.408128 47 H 4.896580 6.872468 5.984036 4.909724 4.823196 48 H 3.556773 5.130744 4.542090 4.415797 4.737551 46 47 48 46 H 0.000000 47 H 1.775401 0.000000 48 H 1.774650 1.771091 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2295882 0.0722157 0.0655256 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2350731728 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-53453.chk" B after Tr= -0.000023 -0.000005 0.000009 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40649283. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1858. Iteration 1 A*A^-1 deviation from orthogonality is 2.23D-15 for 3015 2545. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1858. Iteration 1 A^-1*A deviation from orthogonality is 1.94D-15 for 2947 2830. Error on total polarization charges = 0.00935 SCF Done: E(RAPF) = -1794.20712089 A.U. after 4 cycles NFock= 4 Conv=0.32D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000089 0.000000230 0.000000056 2 9 0.000000247 0.000000801 0.000000470 3 9 -0.000000036 0.000000714 0.000000078 4 8 0.000000010 0.000000057 -0.000000264 5 7 0.000000249 0.000000044 0.000000343 6 7 0.000000527 -0.000000389 0.000000514 7 7 0.000000382 -0.000000187 0.000000649 8 7 -0.000000222 0.000000005 -0.000000271 9 7 -0.000000494 -0.000001626 -0.000000914 10 6 0.000000492 -0.000000472 0.000000488 11 6 0.000000566 0.000000092 0.000000706 12 6 0.000000320 0.000000001 0.000000304 13 6 0.000000126 0.000000468 0.000000142 14 6 -0.000000032 0.000000306 0.000000024 15 6 -0.000000252 0.000000603 -0.000000164 16 6 0.000000017 0.000000142 -0.000000102 17 6 -0.000000130 -0.000000034 -0.000000247 18 6 -0.000000163 -0.000000334 -0.000000045 19 6 -0.000000378 -0.000001418 -0.000000744 20 6 -0.000000193 -0.000000533 -0.000000353 21 6 -0.000000180 -0.000000744 -0.000000468 22 6 -0.000000105 -0.000001088 -0.000000575 23 6 -0.000000405 -0.000001092 -0.000000589 24 6 -0.000000452 -0.000000881 -0.000000614 25 6 -0.000000261 -0.000000668 -0.000000433 26 6 0.000000143 0.000000514 0.000000215 27 6 0.000000069 0.000000483 0.000000081 28 6 -0.000000020 0.000000715 0.000000236 29 6 0.000000201 0.000000983 0.000000329 30 6 0.000000231 0.000000986 0.000000435 31 6 0.000000089 0.000000815 0.000000346 32 1 0.000000490 -0.000000625 0.000000499 33 1 0.000000543 0.000000276 0.000000744 34 1 -0.000000124 -0.000000136 0.000000116 35 1 0.000000022 0.000000647 0.000000134 36 1 -0.000000080 -0.000000220 -0.000000152 37 1 -0.000000124 -0.000000676 -0.000000263 38 1 -0.000000214 -0.000001199 -0.000000502 39 1 -0.000000431 -0.000000987 -0.000000700 40 1 -0.000000328 -0.000000478 -0.000000510 41 1 -0.000000077 0.000000334 -0.000000010 42 1 0.000000158 0.000001127 0.000000421 43 1 0.000000268 0.000001185 0.000000584 44 1 0.000000332 0.000000303 0.000000435 45 1 0.000000212 0.000000001 0.000000365 46 1 -0.000000332 0.000000464 -0.000000344 47 1 -0.000000338 0.000000687 -0.000000295 48 1 -0.000000232 0.000000802 -0.000000156 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001626 RMS 0.000000499 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000241 RMS 0.000000043 Search for a local minimum. Step number 88 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 88 DE= 3.73D-11 DEPred=-1.24D-11 R=-3.02D+00 Trust test=-3.02D+00 RLast= 8.59D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 -1 0 0 -1 -1 0 -1 -1 0 0 -1 0 -1 0 ITU= 0 -1 -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 0 -1 -1 ITU= 0 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 ITU= 0 0 -1 0 0 -1 0 0 0 0 0 0 0 0 0 1 0 0 1 1 ITU= -1 1 -1 1 -1 -1 1 0 Eigenvalues --- 0.00213 0.00264 0.00299 0.00393 0.00484 Eigenvalues --- 0.00810 0.00945 0.01279 0.01448 0.01638 Eigenvalues --- 0.01795 0.01927 0.02048 0.02067 0.02079 Eigenvalues --- 0.02129 0.02142 0.02154 0.02175 0.02186 Eigenvalues --- 0.02195 0.02202 0.02213 0.02229 0.02234 Eigenvalues --- 0.02255 0.02261 0.02283 0.02300 0.02412 Eigenvalues --- 0.02470 0.02496 0.03118 0.04589 0.04688 Eigenvalues --- 0.04893 0.05100 0.05487 0.05559 0.05583 Eigenvalues --- 0.05800 0.06067 0.06142 0.06631 0.07273 Eigenvalues --- 0.07394 0.08475 0.08614 0.09890 0.12586 Eigenvalues --- 0.15098 0.15494 0.15793 0.15935 0.15949 Eigenvalues --- 0.15995 0.16001 0.16002 0.16011 0.16017 Eigenvalues --- 0.16020 0.16116 0.16172 0.16919 0.18571 Eigenvalues --- 0.19111 0.19278 0.20742 0.21966 0.22049 Eigenvalues --- 0.22255 0.22808 0.22994 0.23361 0.23743 Eigenvalues --- 0.23964 0.24517 0.24685 0.24841 0.24969 Eigenvalues --- 0.25073 0.25166 0.25815 0.26327 0.26568 Eigenvalues --- 0.27198 0.28451 0.29392 0.29780 0.30976 Eigenvalues --- 0.32140 0.33558 0.34446 0.34495 0.34529 Eigenvalues --- 0.34644 0.34684 0.34815 0.34949 0.35350 Eigenvalues --- 0.35415 0.35441 0.35465 0.35495 0.35565 Eigenvalues --- 0.35687 0.35976 0.36047 0.36451 0.36995 Eigenvalues --- 0.39449 0.40877 0.41175 0.42072 0.42331 Eigenvalues --- 0.42890 0.44107 0.45338 0.45638 0.46537 Eigenvalues --- 0.46751 0.46822 0.47119 0.47337 0.47538 Eigenvalues --- 0.47930 0.48395 0.49137 0.51346 0.51428 Eigenvalues --- 0.52463 0.53746 0.54060 0.56136 0.59217 Eigenvalues --- 0.64526 0.67631 1.26538 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 88 87 86 85 84 83 82 81 80 79 RFO step: Lambda=-3.10859520D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.13384548D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002609 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28399 0.00000 0.00000 0.00000 0.00000 3.28399 R2 3.24078 -0.00000 0.00000 0.00000 0.00000 3.24078 R3 2.56039 0.00000 0.00000 0.00000 0.00000 2.56040 R4 2.54003 -0.00000 0.00000 0.00000 0.00000 2.54003 R5 2.65202 0.00000 0.00000 0.00000 0.00000 2.65202 R6 1.84701 0.00000 0.00000 0.00000 0.00000 1.84701 R7 2.55187 0.00000 0.00000 0.00000 0.00000 2.55187 R8 2.54375 -0.00000 0.00000 -0.00000 -0.00000 2.54375 R9 2.73198 -0.00000 0.00000 -0.00000 -0.00000 2.73198 R10 2.49770 -0.00000 0.00000 -0.00000 -0.00000 2.49770 R11 2.56659 0.00000 0.00000 0.00000 0.00000 2.56659 R12 2.49786 -0.00000 0.00000 -0.00000 -0.00000 2.49785 R13 2.46561 -0.00000 0.00000 -0.00000 -0.00000 2.46561 R14 2.60519 0.00000 0.00000 -0.00000 -0.00000 2.60519 R15 2.19787 -0.00000 0.00000 -0.00000 -0.00000 2.19787 R16 2.04441 -0.00000 0.00000 -0.00000 -0.00000 2.04441 R17 2.04293 -0.00000 0.00000 0.00000 0.00000 2.04293 R18 2.93706 -0.00000 0.00000 -0.00000 -0.00000 2.93706 R19 2.06209 0.00000 0.00000 0.00000 0.00000 2.06209 R20 2.06233 0.00000 0.00000 0.00000 0.00000 2.06233 R21 2.95973 0.00000 0.00000 0.00000 0.00000 2.95973 R22 2.88182 0.00000 0.00000 -0.00000 -0.00000 2.88182 R23 2.89967 -0.00000 0.00000 -0.00000 -0.00000 2.89967 R24 2.84265 -0.00000 0.00000 -0.00000 -0.00000 2.84265 R25 2.06638 0.00000 0.00000 0.00000 0.00000 2.06638 R26 2.06435 -0.00000 0.00000 -0.00000 -0.00000 2.06435 R27 2.06555 0.00000 0.00000 0.00000 0.00000 2.06555 R28 2.06492 0.00000 0.00000 0.00000 0.00000 2.06492 R29 2.59246 -0.00000 0.00000 -0.00000 -0.00000 2.59246 R30 2.04197 0.00000 0.00000 0.00000 0.00000 2.04197 R31 2.77702 -0.00000 0.00000 -0.00000 -0.00000 2.77702 R32 2.70086 -0.00000 0.00000 0.00000 0.00000 2.70086 R33 2.65142 -0.00000 0.00000 -0.00000 -0.00000 2.65142 R34 2.65026 -0.00000 0.00000 0.00000 0.00000 2.65026 R35 2.61765 -0.00000 0.00000 0.00000 0.00000 2.61765 R36 2.05050 0.00000 0.00000 0.00000 0.00000 2.05050 R37 2.65080 -0.00000 0.00000 -0.00000 -0.00000 2.65080 R38 2.04971 0.00000 0.00000 0.00000 0.00000 2.04971 R39 2.64891 -0.00000 0.00000 0.00000 0.00000 2.64891 R40 2.61958 -0.00000 0.00000 -0.00000 -0.00000 2.61958 R41 2.04993 -0.00000 0.00000 -0.00000 -0.00000 2.04993 R42 2.04882 0.00000 0.00000 0.00000 0.00000 2.04882 R43 2.63789 0.00000 0.00000 0.00000 0.00000 2.63789 R44 2.63943 0.00000 0.00000 0.00000 0.00000 2.63943 R45 2.62049 -0.00000 0.00000 -0.00000 -0.00000 2.62049 R46 2.04610 -0.00000 0.00000 -0.00000 -0.00000 2.04610 R47 2.61997 -0.00000 0.00000 -0.00000 -0.00000 2.61997 R48 2.62934 0.00000 0.00000 -0.00000 -0.00000 2.62934 R49 2.04877 -0.00000 0.00000 -0.00000 -0.00000 2.04877 R50 2.61846 0.00000 0.00000 0.00000 0.00000 2.61846 R51 2.04931 0.00000 0.00000 0.00000 0.00000 2.04931 A1 1.56409 0.00000 0.00000 -0.00000 -0.00000 1.56409 A2 1.85758 -0.00000 0.00000 0.00000 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D103 0.00008 0.00000 0.00000 -0.00000 -0.00000 0.00008 D104 3.14111 -0.00000 0.00000 -0.00000 -0.00000 3.14111 D105 -0.01083 -0.00000 0.00000 0.00000 0.00000 -0.01083 D106 3.12856 -0.00000 0.00000 0.00000 0.00000 3.12856 D107 -3.13886 -0.00000 0.00000 0.00000 0.00000 -3.13885 D108 0.00054 -0.00000 0.00000 0.00000 0.00000 0.00054 D109 3.14109 -0.00000 0.00000 -0.00000 -0.00000 3.14109 D110 -0.00063 -0.00000 0.00000 0.00000 0.00000 -0.00063 D111 0.00006 0.00000 0.00000 -0.00000 -0.00000 0.00006 D112 3.14153 0.00000 0.00000 0.00000 0.00000 3.14153 D113 -3.14116 -0.00000 0.00000 0.00000 0.00000 -3.14116 D114 0.00016 0.00000 0.00000 0.00000 0.00000 0.00016 D115 0.00055 -0.00000 0.00000 -0.00000 -0.00000 0.00055 D116 -3.14131 -0.00000 0.00000 0.00000 0.00000 -3.14131 D117 0.00006 0.00000 0.00000 0.00000 0.00000 0.00006 D118 -3.14080 0.00000 0.00000 0.00000 0.00000 -3.14080 D119 -3.14126 0.00000 0.00000 -0.00000 -0.00000 -3.14126 D120 0.00106 0.00000 0.00000 -0.00000 -0.00000 0.00106 D121 3.13882 0.00000 0.00000 -0.00000 -0.00000 3.13882 D122 -0.00061 -0.00000 0.00000 -0.00000 -0.00000 -0.00061 D123 -0.00349 0.00000 0.00000 -0.00000 -0.00000 -0.00349 D124 3.14026 -0.00000 0.00000 -0.00000 -0.00000 3.14026 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000154 0.000006 NO RMS Displacement 0.000026 0.000004 NO Predicted change in Energy=-1.356617D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965002 7.977807 6.696178 2 9 0 -2.000555 10.814031 2.790447 3 9 0 2.384595 9.355881 -0.047431 4 8 0 1.084289 8.430108 4.473324 5 7 0 1.112230 11.209734 5.093614 6 7 0 2.117112 10.937279 5.953580 7 7 0 2.694585 12.634687 4.573023 8 7 0 -0.488043 7.380426 6.491698 9 7 0 3.764717 4.202456 11.976112 10 6 0 3.038850 11.816509 5.600995 11 6 0 1.474405 12.219257 4.280183 12 6 0 -0.110569 10.438698 5.111384 13 6 0 -0.053996 9.196425 4.179093 14 6 0 -1.351649 8.342113 4.377330 15 6 0 -1.365899 7.116374 3.454368 16 6 0 -1.473549 7.894169 5.808170 17 6 0 -2.183208 7.277923 8.052647 18 6 0 -0.863213 7.031636 7.771602 19 6 0 2.980863 4.684896 11.265098 20 6 0 0.124511 6.436283 8.682369 21 6 0 -0.109832 6.366584 10.063976 22 6 0 0.820469 5.791120 10.913782 23 6 0 2.016709 5.277015 10.391876 24 6 0 2.266416 5.348564 9.014408 25 6 0 1.326435 5.923412 8.173219 26 6 0 0.067776 9.647529 2.727446 27 6 0 1.184460 9.289985 1.969985 28 6 0 1.297015 9.716451 0.655300 29 6 0 0.330567 10.498861 0.042115 30 6 0 -0.788110 10.862854 0.785098 31 6 0 -0.898398 10.436318 2.098822 32 1 0 3.991812 11.872401 6.110063 33 1 0 0.826360 12.616686 3.511549 34 1 0 0.907649 7.989445 5.327673 35 1 0 -2.211409 8.975224 4.141364 36 1 0 -2.733401 7.070027 8.959113 37 1 0 -1.019816 6.780995 10.485382 38 1 0 0.631584 5.744550 11.980856 39 1 0 3.191745 4.951479 8.610883 40 1 0 1.515244 5.972318 7.106716 41 1 0 1.959311 8.679505 2.416377 42 1 0 0.452554 10.813421 -0.988215 43 1 0 -1.576569 11.472908 0.358253 44 1 0 -0.940314 11.089420 4.830621 45 1 0 -0.256495 10.114572 6.143208 46 1 0 -0.483917 6.497373 3.634079 47 1 0 -2.259244 6.513437 3.636407 48 1 0 -1.368436 7.423864 2.405819 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.922301 0.000000 3 F 8.717427 5.423033 0.000000 4 O 4.641381 4.246342 4.794275 0.000000 5 N 5.444023 3.892375 5.611241 2.848133 0.000000 6 N 5.927715 5.193821 6.211642 3.089302 1.350393 7 N 7.630546 5.341975 5.674086 4.503496 2.192111 8 N 2.556170 5.270350 7.410444 2.765482 4.379396 9 N 9.349873 12.701485 13.154015 9.019400 10.173811 10 C 7.209805 5.856598 6.195760 4.069356 2.082660 11 C 6.598126 4.033524 5.268359 3.814072 1.346097 12 C 4.088440 3.016566 5.831956 2.422652 1.445700 13 C 4.036669 2.886880 4.882178 1.403391 2.499969 14 C 2.848277 3.008264 5.879265 2.439416 3.847988 15 C 3.715983 3.810019 5.598589 2.961012 5.058048 16 C 1.737811 4.232019 7.163096 2.934549 4.264952 17 C 1.714949 6.342568 9.528589 4.981528 5.922409 18 C 2.543481 6.357041 8.779958 4.077638 5.341395 19 C 8.189726 11.584495 12.253447 7.984473 9.173469 20 C 3.983259 7.641684 9.478473 4.755268 6.053147 21 C 4.700011 8.732631 10.835065 6.077783 7.046563 22 C 6.074502 9.958734 11.631948 6.965153 7.957441 23 C 6.765346 10.226371 11.213903 6.770573 8.005424 24 C 6.297210 9.317513 9.909061 5.613803 7.145494 25 C 4.981830 7.997578 8.971100 4.475644 6.121687 26 C 5.266550 2.375434 3.626658 2.358708 3.021609 27 C 6.424698 3.624940 2.348326 2.648798 3.667112 28 C 7.594727 4.078909 1.344125 4.034506 4.686435 29 C 7.841750 3.617567 2.352329 4.948076 5.160812 30 C 6.928435 2.343892 3.609727 4.798661 4.721751 31 C 5.608102 1.354903 4.068389 3.687029 3.689116 32 H 7.994289 6.931699 6.843299 4.793953 3.124786 33 H 6.784945 3.429431 5.072207 4.303368 2.136391 34 H 4.107355 4.782619 5.739361 0.977393 3.235259 35 H 2.844260 2.291429 6.230101 3.356930 4.116600 36 H 2.449201 7.253073 10.608339 6.045402 6.846031 37 H 4.424271 8.742954 11.364867 6.579640 7.295924 38 H 6.771314 10.820878 12.680475 7.986250 8.805303 39 H 7.122520 9.757405 9.747648 5.801864 7.474043 40 H 4.925763 7.377886 7.961538 3.627838 5.625436 41 H 6.561855 4.514052 2.590116 2.249198 3.779842 42 H 8.875263 4.505112 2.596590 5.992302 6.130325 43 H 7.369719 2.555279 4.509679 5.768241 5.451838 44 H 4.154732 2.315655 6.152687 3.361341 2.072818 45 H 3.493930 3.843435 6.773107 2.724635 2.043144 46 H 4.209978 4.652466 5.472929 2.626608 5.185005 47 H 3.464776 4.390635 6.573842 3.943764 5.962005 48 H 4.611188 3.469977 4.882250 3.361988 5.264101 6 7 8 9 10 6 N 0.000000 7 N 2.262876 0.000000 8 N 4.441576 6.435657 0.000000 9 N 9.183863 11.271798 7.633103 0.000000 10 C 1.321727 1.358182 5.736824 9.957048 0.000000 11 C 2.203814 1.321808 5.670651 11.346451 2.086681 12 C 2.433195 3.602927 3.376504 10.051520 3.472307 13 C 3.300468 4.419448 2.972270 10.015778 4.295619 14 C 4.609962 5.902244 2.478146 10.052634 5.731078 15 C 5.742538 6.941952 3.172653 10.365051 6.789778 16 C 4.708982 6.432063 1.304747 8.894475 5.982425 17 C 6.024095 8.037137 2.306655 7.760792 7.340248 18 C 5.238472 7.367701 1.378609 6.862937 6.544665 19 C 8.249278 10.395432 6.487260 1.163064 9.107433 20 C 5.628118 7.868432 2.462858 5.393499 6.850917 21 C 6.538035 8.792294 3.732572 4.832375 7.715833 22 C 7.264148 9.515878 4.877799 3.510128 8.333800 23 C 7.193548 9.404993 5.090138 2.592299 8.170819 24 C 6.373751 8.543818 4.252008 3.511433 7.354071 25 C 5.539931 7.737859 2.871016 4.834140 6.654119 26 C 4.033754 4.385133 4.429253 11.351389 4.667872 27 C 4.410492 4.499257 5.185515 11.517954 4.796490 28 C 5.498614 5.081127 6.535058 12.831777 5.648374 29 C 6.191072 5.538905 7.210539 13.923304 6.322352 30 C 5.929508 5.442144 6.691982 13.795940 6.224784 31 C 4.919697 4.885082 5.366956 12.576428 5.447207 32 H 2.100819 2.150900 6.355516 9.658683 1.081856 33 H 3.232641 2.148794 6.166633 12.291544 3.146614 34 H 3.247197 5.033976 1.916719 8.167366 4.388979 35 H 5.086244 6.135697 3.322264 10.948821 6.145619 36 H 6.893210 8.925595 3.350540 7.716915 8.192980 37 H 6.903060 9.111447 4.073280 5.635858 8.104714 38 H 8.093163 10.325015 5.836138 3.492077 9.130511 39 H 6.636708 8.693858 4.891990 3.494868 7.497429 40 H 5.132525 7.224791 2.524713 5.648324 6.224399 41 H 4.199316 4.564561 4.928020 10.709435 4.598694 42 H 7.139651 6.266664 8.283675 14.924781 7.149321 43 H 6.725910 6.112019 7.453351 14.709299 6.993318 44 H 3.260680 3.958117 4.089053 10.982970 4.117751 45 H 2.519289 4.186327 2.765974 9.227461 3.748317 46 H 5.644307 6.975035 2.990951 9.638831 6.676215 47 H 6.640193 7.930156 3.470088 10.544166 7.749321 48 H 6.089313 6.953962 4.179878 11.327720 6.994901 11 12 13 14 15 11 C 0.000000 12 C 2.524565 0.000000 13 C 3.388768 1.554223 0.000000 14 C 4.798777 2.544559 1.566221 0.000000 15 C 5.898196 3.919106 2.563772 1.534438 0.000000 16 C 5.452666 2.969488 2.522874 1.504266 2.481318 17 C 7.212933 4.789297 4.818570 3.915603 4.673143 18 C 6.675768 4.387632 4.271682 3.671104 4.347228 19 C 10.383885 8.973929 8.931726 8.921168 9.263581 20 C 7.392175 5.369034 5.284860 4.934025 5.478672 21 C 8.379490 6.411731 6.530158 6.146769 6.769550 22 C 9.260303 7.492305 7.597159 7.345125 7.885389 23 C 9.265075 7.684522 7.632055 7.544231 7.934374 24 C 8.381324 6.840550 6.600804 6.599562 6.872621 25 C 7.403735 5.641598 5.345208 5.237463 5.562318 26 C 3.317135 2.518118 1.524993 2.537912 2.998431 27 C 3.741887 3.586785 2.534302 3.622929 3.665011 28 C 4.408546 4.728596 3.809564 4.770507 4.656855 29 C 4.714801 5.088783 4.354173 5.125964 5.095359 30 C 4.378861 4.399514 3.851638 4.424460 4.636265 31 C 3.683396 3.113874 2.564737 3.127735 3.616364 32 H 3.131471 4.458968 5.220925 6.634596 7.640522 33 H 1.081069 2.860234 3.594278 4.874964 5.921377 34 H 4.394287 2.661276 1.923746 2.476278 3.072547 35 H 4.912051 2.737924 2.169052 1.093480 2.154570 36 H 8.130965 5.747366 5.877871 4.951786 5.672251 37 H 8.619763 6.563945 6.821758 6.313121 7.047511 38 H 10.096165 8.353171 8.558794 8.276119 8.864132 39 H 8.632776 7.298037 6.942273 7.075436 7.214467 40 H 6.856764 5.154917 4.629077 4.613518 4.790563 41 H 4.029734 3.826516 2.725396 3.862852 3.818092 42 H 5.547664 6.136989 5.438046 6.176697 6.058999 43 H 5.024641 5.080453 4.701002 5.099554 5.348803 44 H 2.722201 1.091212 2.189401 2.814669 4.226143 45 H 3.300996 1.091336 2.177555 2.731171 4.177299 46 H 6.082141 4.225620 2.786890 2.169896 1.092406 47 H 6.849159 4.711692 3.515118 2.171809 1.093040 48 H 5.881392 4.241643 2.830940 2.174930 1.092708 16 17 18 19 20 16 C 0.000000 17 C 2.433321 0.000000 18 C 2.229695 1.371871 0.000000 19 C 7.740754 6.611449 5.699879 0.000000 20 C 3.597256 2.535838 1.469538 4.230436 0.000000 21 C 4.722830 3.029005 2.502969 3.717952 1.403073 22 C 5.979348 4.406671 3.774514 2.452439 2.424829 23 C 6.327855 5.207199 4.270653 1.429236 2.801201 24 C 5.545034 4.944346 3.764555 2.452855 2.425106 25 C 4.161400 3.763885 2.486768 3.718974 1.402459 26 C 3.865336 6.248179 5.757878 10.295889 6.765829 27 C 4.872882 7.237980 6.553767 10.527727 7.370428 28 C 6.127709 8.531068 7.906743 11.862534 8.750321 29 C 6.579259 8.992338 8.555217 12.914396 9.549921 30 C 5.874877 8.222852 7.968383 12.735884 9.099138 31 C 4.533496 6.861066 6.616157 11.495571 7.771082 32 H 6.766657 7.938119 7.054431 8.902620 7.150116 33 H 5.732907 7.627678 7.224646 11.299235 8.088718 34 H 2.431061 4.181524 3.166408 7.104314 3.778836 35 H 2.119283 4.263773 4.332874 9.803785 5.702936 36 H 3.492117 1.080562 2.215685 6.607513 2.940388 37 H 4.829217 2.742010 2.729825 4.583342 2.163138 38 H 6.866913 5.070021 4.648529 2.674750 3.408171 39 H 6.187050 5.883374 4.634019 2.675892 3.408471 40 H 3.783202 4.034593 2.687245 4.593216 2.152228 41 H 4.889329 7.133894 6.273799 9.762189 6.903709 42 H 7.643478 10.059035 9.631591 13.931793 10.620130 43 H 6.520705 8.784624 8.671305 13.631088 9.876851 44 H 3.383722 5.143321 5.012078 9.889189 6.133637 45 H 2.554146 3.924889 3.538965 8.136070 4.485791 46 H 2.767143 4.797978 4.189081 8.574510 5.085190 47 H 2.690779 4.482566 4.395142 9.433939 5.581217 48 H 3.436310 5.707172 5.403769 10.242323 6.526813 21 22 23 24 25 21 C 0.000000 22 C 1.385203 0.000000 23 C 2.411816 1.402741 0.000000 24 C 2.790074 2.427806 1.401745 0.000000 25 C 2.415414 2.790016 2.411793 1.386223 0.000000 26 C 8.038708 9.080449 9.035664 7.927233 6.716377 27 C 8.702538 9.610726 9.366152 8.144282 7.059326 28 C 10.085833 10.994170 10.725086 9.481185 8.420637 29 C 10.849303 11.857318 11.714449 10.524976 9.383035 30 C 10.333155 11.441165 11.461186 10.366247 9.135301 31 C 8.979324 10.111176 10.192693 9.150225 7.887617 32 H 7.922812 8.373477 8.107655 7.346609 6.837494 33 H 9.103546 10.068835 10.130479 9.229346 8.171975 34 H 5.108964 6.003736 5.850935 4.734186 3.541329 35 H 6.804334 8.074432 8.403727 7.546532 6.171366 36 H 2.932348 4.252801 5.275532 5.288162 4.291226 37 H 1.085076 2.133079 3.389864 3.874911 3.403885 38 H 2.147336 1.084662 2.159171 3.410175 3.874649 39 H 3.874844 3.410468 2.158383 1.084778 2.148391 40 H 3.397309 3.874184 3.395171 2.143039 1.084191 41 H 8.253286 9.046857 8.671148 7.397533 6.413877 42 H 11.926507 12.923483 12.751660 11.541544 10.421504 43 H 11.064670 12.224880 12.327787 11.278526 10.014891 44 H 7.098091 8.256948 8.570623 7.793883 6.557343 45 H 5.425989 6.527669 6.827928 6.109313 4.918581 46 H 6.442098 7.429286 7.308230 6.150775 4.920427 47 H 6.779025 7.935147 8.090048 7.124705 5.812735 48 H 7.832579 8.935468 8.935618 7.822561 6.540382 26 27 28 29 30 26 C 0.000000 27 C 1.395911 0.000000 28 C 2.410304 1.386701 0.000000 29 C 2.829280 2.430473 1.386428 0.000000 30 C 2.445868 2.787276 2.383030 1.391386 0.000000 31 C 1.396727 2.380961 2.724299 2.396730 1.385629 32 H 5.638281 5.629417 6.454803 7.218817 7.226486 33 H 3.163251 3.683964 4.097687 4.094871 3.621598 34 H 3.196219 3.611384 4.996522 5.879398 5.636228 35 H 2.765112 4.043005 5.001110 5.058355 4.105295 36 H 7.302314 8.314190 9.602142 10.032830 9.218689 37 H 8.341789 9.146903 10.517372 11.167269 10.526669 38 H 10.058664 10.634534 12.020275 12.854090 12.391834 39 H 8.150270 8.182503 9.465002 10.601112 10.584258 40 H 5.897487 6.123915 7.462368 8.473585 8.317791 41 H 2.147496 1.082750 2.148322 3.405875 3.869937 42 H 3.913246 3.406977 2.148860 1.084163 2.164793 43 H 3.413056 3.871190 3.380956 2.164689 1.084449 44 H 2.742013 3.991974 4.931935 4.989358 4.054720 45 H 3.462761 4.491334 5.717432 6.141308 5.436165 46 H 3.324129 3.653953 4.733636 5.438520 5.221748 47 H 4.007964 4.727080 5.638553 5.958999 5.404779 48 H 2.666615 3.192121 3.927455 4.234302 3.845798 31 32 33 34 35 31 C 0.000000 32 H 6.485873 0.000000 33 H 3.118428 4.162490 0.000000 34 H 4.435591 5.020114 4.971547 0.000000 35 H 2.833861 7.123859 4.783822 3.479600 0.000000 36 H 7.858928 8.741188 8.550631 5.223977 5.207011 37 H 9.149345 8.377484 9.278901 5.637147 6.817705 38 H 11.045729 9.127316 10.908408 7.027134 8.943014 39 H 9.445616 7.402254 9.505454 5.022529 8.084627 40 H 7.129654 6.475932 7.586002 2.757348 5.630160 41 H 3.369531 5.288569 4.240799 3.171407 4.523045 42 H 3.390734 8.002083 4.862034 6.933426 6.065332 43 H 2.136356 8.015596 4.126205 6.557514 4.577486 44 H 2.809097 5.155182 2.682094 3.643058 2.561363 45 H 4.107629 4.597736 3.789298 2.556657 3.021122 46 H 4.247834 7.419810 6.259220 2.651602 3.062893 47 H 4.427761 8.597277 6.840044 3.881777 2.513497 48 H 3.064320 7.889433 5.745012 3.746688 2.475770 36 37 38 39 40 36 H 0.000000 37 H 2.312879 0.000000 38 H 4.712848 2.457190 0.000000 39 H 6.302131 4.959649 4.305822 0.000000 40 H 4.763121 4.300682 4.958828 2.472910 0.000000 41 H 8.210930 8.808426 10.092377 7.334097 5.433722 42 H 11.095614 12.250378 13.925599 11.576192 9.491760 43 H 9.731312 11.175095 13.144387 11.548669 9.238915 44 H 6.034495 7.109512 9.064455 8.308947 6.115154 45 H 4.830491 5.527193 7.346013 6.681116 4.607134 46 H 5.808967 6.878080 8.454571 6.377214 4.041229 47 H 5.372692 6.965359 8.864418 7.543103 5.155833 48 H 6.703282 8.112592 9.924792 8.087692 5.702721 41 42 43 44 45 41 H 0.000000 42 H 4.291289 0.000000 43 H 4.953930 2.522943 0.000000 44 H 4.477062 5.989583 4.533647 0.000000 45 H 4.567109 7.200579 6.087148 1.772236 0.000000 46 H 3.494834 6.393032 6.056474 4.767274 4.408127 47 H 4.896584 6.872470 5.984037 4.909719 4.823197 48 H 3.556775 5.130748 4.542092 4.415795 4.737552 46 47 48 46 H 0.000000 47 H 1.775401 0.000000 48 H 1.774650 1.771091 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2295883 0.0722156 0.0655257 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2349149603 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-53453.chk" B after Tr= 0.000024 0.000006 -0.000010 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40649283. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1136. Iteration 1 A*A^-1 deviation from orthogonality is 2.92D-15 for 1330 708. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 181. Iteration 1 A^-1*A deviation from orthogonality is 3.32D-15 for 1330 708. Error on total polarization charges = 0.00935 SCF Done: E(RAPF) = -1794.20712089 A.U. after 3 cycles NFock= 3 Conv=0.93D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000012 0.000000239 0.000000019 2 9 0.000000282 0.000000814 0.000000444 3 9 0.000000005 0.000000681 0.000000078 4 8 -0.000000061 0.000000069 0.000000005 5 7 0.000000537 -0.000000188 0.000000729 6 7 0.000000137 -0.000000177 0.000000197 7 7 0.000000841 -0.000000038 0.000000628 8 7 -0.000000154 -0.000000043 -0.000000234 9 7 -0.000000414 -0.000001676 -0.000000834 10 6 0.000000380 -0.000000542 0.000000607 11 6 0.000000252 -0.000000124 0.000000610 12 6 0.000000372 0.000000274 0.000000354 13 6 0.000000033 0.000000245 0.000000118 14 6 -0.000000062 0.000000409 0.000000010 15 6 -0.000000287 0.000000632 -0.000000213 16 6 -0.000000077 0.000000150 0.000000025 17 6 -0.000000149 -0.000000107 -0.000000131 18 6 -0.000000102 -0.000000209 -0.000000358 19 6 -0.000000573 -0.000001287 -0.000000925 20 6 -0.000000215 -0.000000538 -0.000000432 21 6 -0.000000185 -0.000000807 -0.000000255 22 6 -0.000000197 -0.000001080 -0.000000517 23 6 -0.000000214 -0.000001193 -0.000000563 24 6 -0.000000344 -0.000000919 -0.000000483 25 6 -0.000000256 -0.000000601 -0.000000531 26 6 0.000000092 0.000000531 0.000000157 27 6 -0.000000048 0.000000504 0.000000194 28 6 0.000000048 0.000000734 0.000000149 29 6 0.000000134 0.000000971 0.000000347 30 6 0.000000154 0.000000998 0.000000543 31 6 0.000000225 0.000000741 0.000000343 32 1 0.000000514 -0.000000615 0.000000506 33 1 0.000000521 0.000000329 0.000000665 34 1 -0.000000066 -0.000000034 -0.000000144 35 1 0.000000063 0.000000591 0.000000160 36 1 -0.000000168 -0.000000186 -0.000000172 37 1 -0.000000131 -0.000000741 -0.000000276 38 1 -0.000000254 -0.000001219 -0.000000538 39 1 -0.000000438 -0.000000931 -0.000000730 40 1 -0.000000302 -0.000000453 -0.000000469 41 1 -0.000000063 0.000000311 -0.000000008 42 1 0.000000160 0.000001145 0.000000389 43 1 0.000000293 0.000001189 0.000000562 44 1 0.000000361 0.000000276 0.000000551 45 1 0.000000253 -0.000000030 0.000000226 46 1 -0.000000329 0.000000445 -0.000000338 47 1 -0.000000319 0.000000689 -0.000000305 48 1 -0.000000238 0.000000770 -0.000000159 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001676 RMS 0.000000501 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000290 RMS 0.000000052 Search for a local minimum. Step number 89 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 89 DE= -8.09D-11 DEPred=-1.36D-11 R= 5.97D+00 Trust test= 5.97D+00 RLast= 9.15D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 -1 -1 0 0 -1 -1 0 -1 -1 0 0 -1 0 -1 ITU= 0 0 -1 -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 0 -1 ITU= -1 0 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 -1 ITU= 0 0 0 -1 0 0 -1 0 0 0 0 0 0 0 0 0 1 0 0 1 ITU= 1 -1 1 -1 1 -1 -1 1 0 Eigenvalues --- 0.00211 0.00246 0.00312 0.00387 0.00557 Eigenvalues --- 0.00797 0.00938 0.01258 0.01455 0.01638 Eigenvalues --- 0.01795 0.01927 0.02047 0.02067 0.02080 Eigenvalues --- 0.02129 0.02140 0.02153 0.02175 0.02185 Eigenvalues --- 0.02195 0.02202 0.02213 0.02229 0.02234 Eigenvalues --- 0.02255 0.02261 0.02285 0.02297 0.02412 Eigenvalues --- 0.02470 0.02493 0.03115 0.04575 0.04696 Eigenvalues --- 0.04894 0.05091 0.05490 0.05553 0.05580 Eigenvalues --- 0.05866 0.06030 0.06141 0.06631 0.07294 Eigenvalues --- 0.07383 0.08474 0.08592 0.09880 0.12597 Eigenvalues --- 0.15122 0.15511 0.15727 0.15934 0.15951 Eigenvalues --- 0.15995 0.16001 0.16002 0.16009 0.16017 Eigenvalues --- 0.16021 0.16117 0.16181 0.16933 0.18461 Eigenvalues --- 0.19052 0.19281 0.20765 0.21979 0.22016 Eigenvalues --- 0.22078 0.22779 0.22993 0.23370 0.23749 Eigenvalues --- 0.23967 0.24450 0.24685 0.24843 0.24969 Eigenvalues --- 0.25072 0.25167 0.25817 0.26298 0.26575 Eigenvalues --- 0.27217 0.28457 0.29391 0.29818 0.31001 Eigenvalues --- 0.32136 0.33535 0.34448 0.34493 0.34526 Eigenvalues --- 0.34624 0.34687 0.34819 0.34960 0.35351 Eigenvalues --- 0.35415 0.35438 0.35463 0.35495 0.35564 Eigenvalues --- 0.35687 0.35977 0.36058 0.36450 0.36934 Eigenvalues --- 0.39440 0.40834 0.41132 0.41992 0.42331 Eigenvalues --- 0.42877 0.43963 0.45327 0.45607 0.46542 Eigenvalues --- 0.46725 0.46808 0.47108 0.47345 0.47544 Eigenvalues --- 0.47922 0.48366 0.49191 0.51142 0.51398 Eigenvalues --- 0.52327 0.53698 0.54051 0.56152 0.59268 Eigenvalues --- 0.64708 0.67635 1.26483 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 89 88 87 86 85 84 83 82 81 80 RFO step: Lambda=-5.03316263D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.10626154D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003230 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28399 -0.00000 0.00000 -0.00000 -0.00000 3.28399 R2 3.24078 -0.00000 0.00000 -0.00000 -0.00000 3.24078 R3 2.56040 -0.00000 0.00000 -0.00000 -0.00000 2.56039 R4 2.54003 0.00000 0.00000 -0.00000 -0.00000 2.54003 R5 2.65202 -0.00000 0.00000 -0.00000 -0.00000 2.65202 R6 1.84701 -0.00000 0.00000 -0.00000 -0.00000 1.84700 R7 2.55187 -0.00000 0.00000 -0.00000 -0.00000 2.55187 R8 2.54375 0.00000 0.00000 -0.00000 -0.00000 2.54375 R9 2.73198 -0.00000 0.00000 0.00000 0.00000 2.73198 R10 2.49770 -0.00000 0.00000 0.00000 0.00000 2.49770 R11 2.56659 0.00000 0.00000 0.00000 0.00000 2.56659 R12 2.49785 0.00000 0.00000 0.00000 0.00000 2.49786 R13 2.46561 -0.00000 0.00000 0.00000 0.00000 2.46561 R14 2.60519 -0.00000 0.00000 -0.00000 -0.00000 2.60519 R15 2.19787 0.00000 0.00000 0.00000 0.00000 2.19787 R16 2.04441 0.00000 0.00000 0.00000 0.00000 2.04441 R17 2.04293 0.00000 0.00000 -0.00000 -0.00000 2.04293 R18 2.93706 0.00000 0.00000 0.00000 0.00000 2.93706 R19 2.06209 -0.00000 0.00000 -0.00000 -0.00000 2.06209 R20 2.06233 -0.00000 0.00000 -0.00000 -0.00000 2.06233 R21 2.95973 0.00000 0.00000 -0.00000 -0.00000 2.95973 R22 2.88182 0.00000 0.00000 -0.00000 -0.00000 2.88182 R23 2.89967 0.00000 0.00000 0.00000 0.00000 2.89967 R24 2.84265 0.00000 0.00000 0.00000 0.00000 2.84265 R25 2.06638 -0.00000 0.00000 -0.00000 -0.00000 2.06638 R26 2.06435 0.00000 0.00000 0.00000 0.00000 2.06435 R27 2.06555 -0.00000 0.00000 -0.00000 -0.00000 2.06555 R28 2.06492 0.00000 0.00000 -0.00000 -0.00000 2.06492 R29 2.59246 0.00000 0.00000 0.00000 0.00000 2.59246 R30 2.04197 0.00000 0.00000 -0.00000 -0.00000 2.04197 R31 2.77702 0.00000 0.00000 0.00000 0.00000 2.77702 R32 2.70086 -0.00000 0.00000 -0.00000 -0.00000 2.70086 R33 2.65142 0.00000 0.00000 0.00000 0.00000 2.65142 R34 2.65026 0.00000 0.00000 0.00000 0.00000 2.65026 R35 2.61765 -0.00000 0.00000 -0.00000 -0.00000 2.61765 R36 2.05050 0.00000 0.00000 -0.00000 -0.00000 2.05050 R37 2.65080 -0.00000 0.00000 0.00000 0.00000 2.65080 R38 2.04971 -0.00000 0.00000 -0.00000 -0.00000 2.04971 R39 2.64891 -0.00000 0.00000 -0.00000 -0.00000 2.64891 R40 2.61958 0.00000 0.00000 0.00000 0.00000 2.61958 R41 2.04993 -0.00000 0.00000 -0.00000 -0.00000 2.04993 R42 2.04882 -0.00000 0.00000 -0.00000 -0.00000 2.04882 R43 2.63789 -0.00000 0.00000 -0.00000 -0.00000 2.63789 R44 2.63943 -0.00000 0.00000 -0.00000 -0.00000 2.63943 R45 2.62049 0.00000 0.00000 0.00000 0.00000 2.62049 R46 2.04610 0.00000 0.00000 0.00000 0.00000 2.04610 R47 2.61997 0.00000 0.00000 0.00000 0.00000 2.61997 R48 2.62934 0.00000 0.00000 0.00000 0.00000 2.62934 R49 2.04877 0.00000 0.00000 0.00000 0.00000 2.04877 R50 2.61846 -0.00000 0.00000 -0.00000 -0.00000 2.61846 R51 2.04931 0.00000 0.00000 -0.00000 -0.00000 2.04931 A1 1.56409 0.00000 0.00000 0.00000 0.00000 1.56409 A2 1.85758 0.00000 0.00000 0.00000 0.00000 1.85758 A3 1.91338 0.00000 0.00000 0.00000 0.00000 1.91338 A4 2.11061 -0.00000 0.00000 -0.00000 -0.00000 2.11061 A5 2.25878 0.00000 0.00000 0.00000 0.00000 2.25878 A6 1.78733 0.00000 0.00000 0.00000 0.00000 1.78734 A7 1.78476 -0.00000 0.00000 0.00000 0.00000 1.78476 A8 1.96107 -0.00000 0.00000 0.00000 0.00000 1.96107 A9 2.01072 0.00000 0.00000 -0.00000 -0.00000 2.01072 A10 2.12132 0.00000 0.00000 -0.00000 -0.00000 2.12132 A11 2.15113 -0.00000 0.00000 0.00000 0.00000 2.15113 A12 1.92858 -0.00000 0.00000 -0.00000 -0.00000 1.92858 A13 2.14607 0.00000 0.00000 0.00000 0.00000 2.14607 A14 2.20848 -0.00000 0.00000 0.00000 0.00000 2.20848 A15 1.96939 -0.00000 0.00000 -0.00000 -0.00000 1.96939 A16 1.89858 0.00000 0.00000 0.00000 0.00000 1.89858 A17 1.85784 0.00000 0.00000 -0.00000 -0.00000 1.85784 A18 1.92835 0.00000 0.00000 0.00000 0.00000 1.92835 A19 1.91199 0.00000 0.00000 -0.00000 -0.00000 1.91199 A20 1.89515 -0.00000 0.00000 0.00000 0.00000 1.89515 A21 1.91794 -0.00000 0.00000 -0.00000 -0.00000 1.91794 A22 1.92584 -0.00000 0.00000 0.00000 0.00000 1.92584 A23 1.87165 0.00000 0.00000 -0.00000 -0.00000 1.87165 A24 1.90699 0.00000 0.00000 0.00000 0.00000 1.90700 A25 1.91502 -0.00000 0.00000 0.00000 0.00000 1.91502 A26 1.92623 -0.00000 0.00000 -0.00000 -0.00000 1.92623 A27 1.94689 -0.00000 0.00000 0.00000 0.00000 1.94689 A28 1.92833 0.00000 0.00000 0.00000 0.00000 1.92833 A29 1.88421 0.00000 0.00000 0.00000 0.00000 1.88421 A30 1.91082 -0.00000 0.00000 -0.00000 -0.00000 1.91082 A31 1.90224 0.00000 0.00000 -0.00000 -0.00000 1.90224 A32 1.89015 0.00000 0.00000 -0.00000 -0.00000 1.89015 A33 1.92431 -0.00000 0.00000 0.00000 0.00000 1.92431 A34 1.92629 0.00000 0.00000 -0.00000 -0.00000 1.92629 A35 1.93095 0.00000 0.00000 0.00000 0.00000 1.93096 A36 1.89643 -0.00000 0.00000 -0.00000 -0.00000 1.89643 A37 1.89567 -0.00000 0.00000 0.00000 0.00000 1.89567 A38 1.88930 -0.00000 0.00000 -0.00000 -0.00000 1.88930 A39 1.98177 0.00000 0.00000 0.00000 0.00000 1.98177 A40 2.14274 0.00000 0.00000 -0.00000 -0.00000 2.14274 A41 2.15838 -0.00000 0.00000 0.00000 0.00000 2.15838 A42 1.92822 -0.00000 0.00000 0.00000 0.00000 1.92822 A43 2.10590 -0.00000 0.00000 -0.00000 -0.00000 2.10590 A44 2.24879 0.00000 0.00000 0.00000 0.00000 2.24880 A45 1.98955 0.00000 0.00000 -0.00000 -0.00000 1.98955 A46 2.08860 -0.00000 0.00000 0.00000 0.00000 2.08861 A47 2.20493 -0.00000 0.00000 0.00000 0.00000 2.20493 A48 2.11548 0.00000 0.00000 0.00000 0.00000 2.11548 A49 2.09345 0.00000 0.00000 0.00000 0.00000 2.09345 A50 2.07426 -0.00000 0.00000 -0.00000 -0.00000 2.07426 A51 2.10897 -0.00000 0.00000 0.00000 0.00000 2.10897 A52 2.09847 0.00000 0.00000 0.00000 0.00000 2.09847 A53 2.07560 -0.00000 0.00000 -0.00000 -0.00000 2.07560 A54 2.09063 0.00000 0.00000 0.00000 0.00000 2.09063 A55 2.09951 -0.00000 0.00000 -0.00000 -0.00000 2.09951 A56 2.09301 0.00000 0.00000 0.00000 0.00000 2.09301 A57 2.09417 -0.00000 0.00000 -0.00000 -0.00000 2.09417 A58 2.09597 -0.00000 0.00000 0.00000 0.00000 2.09597 A59 2.09304 0.00000 0.00000 -0.00000 -0.00000 2.09304 A60 2.09057 0.00000 0.00000 0.00000 0.00000 2.09057 A61 2.09303 0.00000 0.00000 0.00000 0.00000 2.09303 A62 2.09958 -0.00000 0.00000 -0.00000 -0.00000 2.09958 A63 2.10886 -0.00000 0.00000 0.00000 0.00000 2.10886 A64 2.08274 0.00000 0.00000 0.00000 0.00000 2.08274 A65 2.09156 -0.00000 0.00000 -0.00000 -0.00000 2.09156 A66 2.09976 -0.00000 0.00000 0.00000 0.00000 2.09976 A67 2.14152 0.00000 0.00000 -0.00000 -0.00000 2.14152 A68 2.04182 -0.00000 0.00000 0.00000 0.00000 2.04182 A69 2.09510 0.00000 0.00000 0.00000 0.00000 2.09510 A70 2.08655 -0.00000 0.00000 0.00000 0.00000 2.08655 A71 2.10154 0.00000 0.00000 -0.00000 -0.00000 2.10154 A72 2.07013 0.00000 0.00000 -0.00000 -0.00000 2.07013 A73 2.07623 0.00000 0.00000 0.00000 0.00000 2.07623 A74 2.13682 -0.00000 0.00000 -0.00000 -0.00000 2.13682 A75 2.06226 -0.00000 0.00000 0.00000 0.00000 2.06226 A76 2.10090 0.00000 0.00000 0.00000 0.00000 2.10090 A77 2.12003 0.00000 0.00000 -0.00000 -0.00000 2.12003 A78 2.08259 -0.00000 0.00000 -0.00000 -0.00000 2.08259 A79 2.11945 -0.00000 0.00000 -0.00000 -0.00000 2.11945 A80 2.08114 0.00000 0.00000 0.00000 0.00000 2.08114 A81 2.08334 0.00000 0.00000 -0.00000 -0.00000 2.08334 A82 2.05206 -0.00000 0.00000 0.00000 0.00000 2.05206 A83 2.14778 0.00000 0.00000 0.00000 0.00000 2.14778 A84 3.14103 -0.00000 0.00000 -0.00000 -0.00000 3.14103 A85 3.14245 0.00000 0.00000 -0.00000 -0.00000 3.14245 D1 0.00082 -0.00000 0.00000 -0.00000 -0.00000 0.00082 D2 3.11687 -0.00000 0.00000 -0.00001 -0.00001 3.11686 D3 0.00676 0.00000 0.00000 0.00000 0.00000 0.00676 D4 -3.11186 0.00000 0.00000 -0.00000 -0.00000 -3.11186 D5 1.27052 0.00000 0.00000 0.00000 0.00000 1.27053 D6 -0.83348 -0.00000 0.00000 0.00000 0.00000 -0.83348 D7 -2.93207 0.00000 0.00000 0.00000 0.00000 -2.93206 D8 0.00187 -0.00000 0.00000 0.00000 0.00000 0.00187 D9 3.11518 -0.00000 0.00000 -0.00000 -0.00000 3.11518 D10 -0.00285 0.00000 0.00000 -0.00000 -0.00000 -0.00285 D11 -3.13384 -0.00000 0.00000 -0.00000 -0.00000 -3.13384 D12 -3.11304 0.00000 0.00000 0.00000 0.00000 -3.11304 D13 0.03915 0.00000 0.00000 0.00000 0.00000 0.03915 D14 -1.56341 -0.00000 0.00000 -0.00002 -0.00002 -1.56343 D15 2.57341 -0.00000 0.00000 -0.00003 -0.00003 2.57338 D16 0.53432 -0.00000 0.00000 -0.00003 -0.00003 0.53429 D17 1.54371 -0.00000 0.00000 -0.00003 -0.00003 1.54368 D18 -0.60266 -0.00000 0.00000 -0.00003 -0.00003 -0.60269 D19 -2.64175 -0.00000 0.00000 -0.00003 -0.00003 -2.64179 D20 -0.00034 -0.00000 0.00000 -0.00000 -0.00000 -0.00034 D21 3.13368 0.00000 0.00000 -0.00000 -0.00000 3.13367 D22 -0.00129 0.00000 0.00000 0.00000 0.00000 -0.00129 D23 -3.13516 0.00000 0.00000 -0.00000 -0.00000 -3.13516 D24 0.00243 -0.00000 0.00000 0.00000 0.00000 0.00243 D25 3.13295 0.00000 0.00000 -0.00000 -0.00000 3.13295 D26 -0.00822 0.00000 0.00000 0.00000 0.00000 -0.00822 D27 -3.12400 0.00000 0.00000 0.00001 0.00001 -3.12400 D28 0.01375 0.00000 0.00000 -0.00000 -0.00000 0.01375 D29 3.14111 -0.00000 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0.00000 0.01275 D103 0.00008 -0.00000 0.00000 0.00000 0.00000 0.00008 D104 3.14111 0.00000 0.00000 0.00000 0.00000 3.14111 D105 -0.01083 0.00000 0.00000 -0.00000 -0.00000 -0.01083 D106 3.12856 0.00000 0.00000 -0.00000 -0.00000 3.12856 D107 -3.13885 0.00000 0.00000 -0.00000 -0.00000 -3.13886 D108 0.00054 -0.00000 0.00000 -0.00000 -0.00000 0.00054 D109 3.14109 0.00000 0.00000 0.00000 0.00000 3.14109 D110 -0.00063 0.00000 0.00000 -0.00000 -0.00000 -0.00063 D111 0.00006 -0.00000 0.00000 0.00000 0.00000 0.00006 D112 3.14153 -0.00000 0.00000 -0.00000 -0.00000 3.14153 D113 -3.14116 -0.00000 0.00000 -0.00000 -0.00000 -3.14116 D114 0.00016 -0.00000 0.00000 -0.00000 -0.00000 0.00016 D115 0.00055 -0.00000 0.00000 0.00000 0.00000 0.00055 D116 -3.14131 -0.00000 0.00000 -0.00000 -0.00000 -3.14131 D117 0.00006 -0.00000 0.00000 -0.00000 -0.00000 0.00006 D118 -3.14080 -0.00000 0.00000 -0.00000 -0.00000 -3.14080 D119 -3.14126 -0.00000 0.00000 0.00000 0.00000 -3.14126 D120 0.00106 -0.00000 0.00000 0.00000 0.00000 0.00106 D121 3.13882 -0.00000 0.00000 0.00000 0.00000 3.13882 D122 -0.00061 0.00000 0.00000 0.00000 0.00000 -0.00061 D123 -0.00349 -0.00000 0.00000 0.00000 0.00000 -0.00349 D124 3.14026 0.00000 0.00000 0.00000 0.00000 3.14026 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000188 0.000006 NO RMS Displacement 0.000032 0.000004 NO Predicted change in Energy=-2.209482D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965006 7.977805 6.696180 2 9 0 -2.000555 10.814041 2.790447 3 9 0 2.384580 9.355862 -0.047438 4 8 0 1.084285 8.430114 4.473324 5 7 0 1.112239 11.209731 5.093613 6 7 0 2.117102 10.937284 5.953604 7 7 0 2.694622 12.634650 4.573016 8 7 0 -0.488043 7.380436 6.491701 9 7 0 3.764727 4.202471 11.976112 10 6 0 3.038857 11.816493 5.601015 11 6 0 1.474442 12.219229 4.280163 12 6 0 -0.110568 10.438708 5.111380 13 6 0 -0.054001 9.196431 4.179093 14 6 0 -1.351654 8.342123 4.377334 15 6 0 -1.365912 7.116383 3.454372 16 6 0 -1.473551 7.894177 5.808174 17 6 0 -2.183211 7.277917 8.052647 18 6 0 -0.863214 7.031637 7.771604 19 6 0 2.980870 4.684907 11.265098 20 6 0 0.124512 6.436285 8.682370 21 6 0 -0.109855 6.366535 10.063971 22 6 0 0.820448 5.791075 10.913776 23 6 0 2.016715 5.277023 10.391876 24 6 0 2.266444 5.348622 9.014415 25 6 0 1.326460 5.923466 8.173227 26 6 0 0.067770 9.647530 2.727443 27 6 0 1.184450 9.289978 1.969981 28 6 0 1.297004 9.716440 0.655294 29 6 0 0.330558 10.498852 0.042109 30 6 0 -0.788116 10.862853 0.785095 31 6 0 -0.898402 10.436321 2.098820 32 1 0 3.991811 11.872386 6.110099 33 1 0 0.826417 12.616646 3.511507 34 1 0 0.907644 7.989452 5.327673 35 1 0 -2.211414 8.975236 4.141372 36 1 0 -2.733405 7.070019 8.959112 37 1 0 -1.019859 6.780903 10.485373 38 1 0 0.631545 5.744465 11.980844 39 1 0 3.191793 4.951579 8.610894 40 1 0 1.515288 5.972410 7.106728 41 1 0 1.959299 8.679495 2.416372 42 1 0 0.452543 10.813410 -0.988222 43 1 0 -1.576572 11.472910 0.358250 44 1 0 -0.940306 11.089435 4.830614 45 1 0 -0.256498 10.114584 6.143204 46 1 0 -0.483931 6.497379 3.634080 47 1 0 -2.259258 6.513449 3.636415 48 1 0 -1.368452 7.423873 2.405823 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.922311 0.000000 3 F 8.717425 5.423033 0.000000 4 O 4.641381 4.246342 4.794275 0.000000 5 N 5.444032 3.892381 5.611247 2.848124 0.000000 6 N 5.927710 5.193828 6.211678 3.089310 1.350392 7 N 7.630558 5.341990 5.674079 4.503471 2.192111 8 N 2.556170 5.270353 7.410440 2.765481 4.379390 9 N 9.349874 12.701487 13.154012 9.019400 10.173799 10 C 7.209805 5.856610 6.195789 4.069349 2.082660 11 C 6.598144 4.033536 5.268335 3.814043 1.346097 12 C 4.088453 3.016564 5.831957 2.422650 1.445700 13 C 4.036673 2.886880 4.882178 1.403391 2.499968 14 C 2.848276 3.008266 5.879262 2.439416 3.847986 15 C 3.715975 3.810018 5.598583 2.961016 5.058047 16 C 1.737810 4.232023 7.163093 2.934549 4.264951 17 C 1.714949 6.342577 9.528586 4.981529 5.922418 18 C 2.543481 6.357046 8.779955 4.077638 5.341396 19 C 8.189727 11.584497 12.253443 7.984472 9.173458 20 C 3.983259 7.641689 9.478470 4.755269 6.053145 21 C 4.700010 8.732651 10.835076 6.077800 7.046596 22 C 6.074502 9.958751 11.631958 6.965168 7.957466 23 C 6.765348 10.226375 11.213899 6.770573 8.005416 24 C 6.297212 9.317503 9.909042 5.613787 7.145452 25 C 4.981833 7.997566 8.971081 4.475624 6.121642 26 C 5.266553 2.375434 3.626658 2.358708 3.021613 27 C 6.424697 3.624939 2.348326 2.648797 3.667116 28 C 7.594727 4.078909 1.344125 4.034506 4.686441 29 C 7.841752 3.617567 2.352329 4.948075 5.160820 30 C 6.928440 2.343892 3.609727 4.798660 4.721759 31 C 5.608107 1.354903 4.068389 3.687029 3.689123 32 H 7.994282 6.931712 6.843343 4.793952 3.124786 33 H 6.784974 3.429444 5.072147 4.303329 2.136391 34 H 4.107355 4.782619 5.739359 0.977393 3.235250 35 H 2.844260 2.291432 6.230102 3.356930 4.116601 36 H 2.449199 7.253082 10.608336 6.045404 6.846041 37 H 4.424269 8.742989 11.364891 6.579670 7.295988 38 H 6.771312 10.820903 12.680493 7.986272 8.805348 39 H 7.122524 9.757384 9.747616 5.801835 7.473973 40 H 4.925768 7.377861 7.961503 3.627795 5.625355 41 H 6.561852 4.514052 2.590116 2.249198 3.779844 42 H 8.875265 4.505112 2.596591 5.992302 6.130333 43 H 7.369726 2.555280 4.509679 5.768241 5.451847 44 H 4.154754 2.315654 6.152686 3.361341 2.072820 45 H 3.493940 3.843430 6.773109 2.724635 2.043142 46 H 4.209970 4.652465 5.472921 2.626613 5.185003 47 H 3.464763 4.390635 6.573836 3.943767 5.962004 48 H 4.611180 3.469975 4.882246 3.361993 5.264101 6 7 8 9 10 6 N 0.000000 7 N 2.262875 0.000000 8 N 4.441565 6.435641 0.000000 9 N 9.183844 11.271762 7.633104 0.000000 10 C 1.321727 1.358182 5.736807 9.957013 0.000000 11 C 2.203814 1.321808 5.670640 11.346429 2.086681 12 C 2.433193 3.602928 3.376507 10.051523 3.472307 13 C 3.300477 4.419441 2.972270 10.015779 4.295621 14 C 4.609962 5.902240 2.478147 10.052636 5.731076 15 C 5.742545 6.941943 3.172656 10.365056 6.789779 16 C 4.708974 6.432058 1.304747 8.894476 5.982417 17 C 6.024088 8.037143 2.306654 7.760793 7.340243 18 C 5.238462 7.367694 1.378609 6.862938 6.544651 19 C 8.249259 10.395399 6.487261 1.163064 9.107399 20 C 5.628105 7.868417 2.462859 5.393499 6.850898 21 C 6.538058 8.792323 3.732577 4.832374 7.715854 22 C 7.264165 9.515897 4.877803 3.510128 8.333813 23 C 7.193531 9.404965 5.090139 2.592299 8.170789 24 C 6.373697 8.543745 4.252006 3.511433 7.353998 25 C 5.539874 7.737789 2.871012 4.834140 6.654047 26 C 4.033775 4.385131 4.429253 11.351389 4.667887 27 C 4.410522 4.499249 5.185512 11.517952 4.796510 28 C 5.498646 5.081125 6.535056 12.831775 5.648401 29 C 6.191101 5.538912 7.210539 13.923303 6.322380 30 C 5.929529 5.442157 6.691983 13.795940 6.224808 31 C 4.919714 4.885091 5.366958 12.576429 5.447224 32 H 2.100819 2.150900 6.355496 9.658637 1.081856 33 H 3.232641 2.148794 6.166625 12.291524 3.146614 34 H 3.247198 5.033951 1.916718 8.167368 4.388967 35 H 5.086243 6.135700 3.322265 10.948822 6.145620 36 H 6.893202 8.925606 3.350541 7.716919 8.192976 37 H 6.903112 9.111515 4.073289 5.635857 8.104771 38 H 8.093199 10.325060 5.836143 3.492077 9.130548 39 H 6.636627 8.693746 4.891985 3.494869 7.497321 40 H 5.132432 7.224678 2.524704 5.648323 6.224287 41 H 4.199348 4.564544 4.928017 10.709432 4.598712 42 H 7.139681 6.266674 8.283674 14.924779 7.149352 43 H 6.725928 6.112037 7.453353 14.709300 6.993341 44 H 3.260675 3.958125 4.089062 10.982976 4.117751 45 H 2.519278 4.186327 2.765977 9.227467 3.748311 46 H 5.644317 6.975019 2.990954 9.638838 6.676215 47 H 6.640196 7.930149 3.470091 10.544172 7.749320 48 H 6.089326 6.953955 4.179881 11.327726 6.994908 11 12 13 14 15 11 C 0.000000 12 C 2.524566 0.000000 13 C 3.388755 1.554224 0.000000 14 C 4.798772 2.544560 1.566220 0.000000 15 C 5.898184 3.919107 2.563772 1.534438 0.000000 16 C 5.452665 2.969492 2.522875 1.504267 2.481317 17 C 7.212948 4.789311 4.818574 3.915603 4.673136 18 C 6.675769 4.387641 4.271685 3.671105 4.347226 19 C 10.383864 8.973932 8.931727 8.921170 9.263586 20 C 7.392169 5.369042 5.284863 4.934026 5.478673 21 C 8.379526 6.411766 6.530178 6.146775 6.769546 22 C 9.260329 7.492335 7.597175 7.345131 7.885387 23 C 9.265058 7.684527 7.632057 7.544233 7.934379 24 C 8.381268 6.840529 6.600791 6.599560 6.872632 25 C 7.403679 5.641574 5.345192 5.237461 5.562329 26 C 3.317122 2.518118 1.524993 2.537911 2.998428 27 C 3.741864 3.586786 2.534302 3.622927 3.665007 28 C 4.408527 4.728597 3.809564 4.770505 4.656850 29 C 4.714792 5.088783 4.354173 5.125963 5.095355 30 C 4.378861 4.399513 3.851638 4.424460 4.636262 31 C 3.683396 3.113873 2.564737 3.127736 3.616362 32 H 3.131471 4.458967 5.220930 6.634595 7.640526 33 H 1.081069 2.860236 3.594257 4.874957 5.921356 34 H 4.394263 2.661277 1.923745 2.476277 3.072549 35 H 4.912055 2.737923 2.169051 1.093480 2.154570 36 H 8.130984 5.747381 5.877875 4.951784 5.672244 37 H 8.619835 6.564004 6.821791 6.313132 7.047502 38 H 10.096214 8.353214 8.558818 8.276126 8.864126 39 H 8.632685 7.297998 6.942248 7.075431 7.214483 40 H 6.856667 5.154866 4.629042 4.613511 4.790584 41 H 4.029704 3.826518 2.725396 3.862849 3.818087 42 H 5.547656 6.136989 5.438046 6.176696 6.058995 43 H 5.024648 5.080452 4.701002 5.099555 5.348801 44 H 2.722213 1.091211 2.189403 2.814675 4.226148 45 H 3.301001 1.091335 2.177555 2.731168 4.177298 46 H 6.082122 4.225622 2.786890 2.169896 1.092406 47 H 6.849150 4.711693 3.515118 2.171809 1.093040 48 H 5.881380 4.241643 2.830941 2.174930 1.092708 16 17 18 19 20 16 C 0.000000 17 C 2.433321 0.000000 18 C 2.229695 1.371871 0.000000 19 C 7.740755 6.611450 5.699880 0.000000 20 C 3.597256 2.535839 1.469538 4.230437 0.000000 21 C 4.722834 3.029001 2.502970 3.717951 1.403073 22 C 5.979351 4.406669 3.774515 2.452439 2.424829 23 C 6.327856 5.207201 4.270654 1.429235 2.801202 24 C 5.545033 4.944351 3.764556 2.452854 2.425106 25 C 4.161398 3.763890 2.486769 3.718974 1.402459 26 C 3.865336 6.248182 5.757880 10.295889 6.765831 27 C 4.872880 7.237980 6.553766 10.527725 7.370427 28 C 6.127707 8.531068 7.906742 11.862532 8.750320 29 C 6.579259 8.992340 8.555218 12.914394 9.549922 30 C 5.874878 8.222857 7.968385 12.735884 9.099140 31 C 4.533498 6.861071 6.616161 11.495571 7.771085 32 H 6.766645 7.938106 7.054411 8.902576 7.150089 33 H 5.732910 7.627702 7.224652 11.299218 8.088718 34 H 2.431060 4.181525 3.166409 7.104315 3.778838 35 H 2.119283 4.263773 4.332874 9.803785 5.702936 36 H 3.492116 1.080562 2.215686 6.607517 2.940390 37 H 4.829224 2.742001 2.729826 4.583340 2.163138 38 H 6.866917 5.070016 4.648529 2.674750 3.408171 39 H 6.187047 5.883379 4.634019 2.675892 3.408471 40 H 3.783198 4.034601 2.687246 4.593216 2.152228 41 H 4.889326 7.133891 6.273796 9.762186 6.903706 42 H 7.643478 10.059036 9.631592 13.931792 10.620130 43 H 6.520707 8.784630 8.671309 13.631089 9.876854 44 H 3.383733 5.143343 5.012094 9.889195 6.133650 45 H 2.554148 3.924904 3.538976 8.136077 4.485801 46 H 2.767143 4.797971 4.189080 8.574516 5.085191 47 H 2.690778 4.482555 4.395139 9.433945 5.581216 48 H 3.436310 5.707167 5.403768 10.242328 6.526814 21 22 23 24 25 21 C 0.000000 22 C 1.385203 0.000000 23 C 2.411816 1.402741 0.000000 24 C 2.790073 2.427805 1.401745 0.000000 25 C 2.415414 2.790015 2.411793 1.386223 0.000000 26 C 8.038726 9.080463 9.035665 7.927219 6.716361 27 C 8.702552 9.610738 9.366151 8.144265 7.059308 28 C 10.085847 10.994183 10.725084 9.481169 8.420619 29 C 10.849319 11.857331 11.714448 10.524961 9.383019 30 C 10.333173 11.441180 11.461188 10.366234 9.135287 31 C 8.979342 10.111192 10.192695 9.150213 7.887603 32 H 7.922825 8.373482 8.107615 7.346526 6.837414 33 H 9.103586 10.068866 10.130467 9.229294 8.171924 34 H 5.108981 6.003750 5.850937 4.734172 3.541310 35 H 6.804341 8.074437 8.403728 7.546528 6.171362 36 H 2.932340 4.252798 5.275536 5.288171 4.291236 37 H 1.085076 2.133078 3.389864 3.874911 3.403885 38 H 2.147335 1.084662 2.159171 3.410174 3.874649 39 H 3.874843 3.410468 2.158383 1.084778 2.148391 40 H 3.397309 3.874183 3.395171 2.143039 1.084191 41 H 8.253299 9.046868 8.671146 7.397515 6.413856 42 H 11.926523 12.923496 12.751660 11.541529 10.421488 43 H 11.064689 12.224896 12.327789 11.278514 10.014878 44 H 7.098130 8.256981 8.570632 7.793868 6.557326 45 H 5.426029 6.527703 6.827936 6.109295 4.918559 46 H 6.442092 7.429283 7.308235 6.150789 4.920442 47 H 6.779011 7.935137 8.090052 7.124724 5.812755 48 H 7.832576 8.935467 8.935623 7.822571 6.540391 26 27 28 29 30 26 C 0.000000 27 C 1.395910 0.000000 28 C 2.410304 1.386701 0.000000 29 C 2.829280 2.430473 1.386428 0.000000 30 C 2.445868 2.787276 2.383031 1.391386 0.000000 31 C 1.396727 2.380960 2.724299 2.396730 1.385629 32 H 5.638301 5.629448 6.454842 7.218855 7.226516 33 H 3.163218 3.683912 4.097634 4.094832 3.621578 34 H 3.196218 3.611383 4.996520 5.879396 5.636227 35 H 2.765113 4.043005 5.001111 5.058357 4.105298 36 H 7.302317 8.314190 9.602142 10.032831 9.218693 37 H 8.341820 9.146931 10.517400 11.167298 10.526701 38 H 10.058687 10.634555 12.020296 12.854112 12.391858 39 H 8.150244 8.182473 9.464972 10.601084 10.584232 40 H 5.897453 6.123879 7.462333 8.473554 8.317762 41 H 2.147496 1.082750 2.148322 3.405875 3.869937 42 H 3.913246 3.406977 2.148860 1.084163 2.164793 43 H 3.413056 3.871190 3.380956 2.164689 1.084449 44 H 2.742013 3.991974 4.931934 4.989355 4.054717 45 H 3.462760 4.491336 5.717433 6.141307 5.436162 46 H 3.324126 3.653947 4.733630 5.438514 5.221744 47 H 4.007961 4.727075 5.638549 5.958995 5.404776 48 H 2.666613 3.192117 3.927451 4.234297 3.845795 31 32 33 34 35 31 C 0.000000 32 H 6.485894 0.000000 33 H 3.118413 4.162491 0.000000 34 H 4.435591 5.020105 4.971518 0.000000 35 H 2.833864 7.123859 4.783829 3.479598 0.000000 36 H 7.858933 8.741175 8.550662 5.223978 5.207009 37 H 9.149378 8.377533 9.278979 5.637174 6.817716 38 H 11.045753 9.127347 10.908462 7.027154 8.943021 39 H 9.445592 7.402133 9.505368 5.022504 8.084620 40 H 7.129625 6.475813 7.585911 2.757304 5.630152 41 H 3.369531 5.288598 4.240743 3.171405 4.523045 42 H 3.390734 8.002125 4.861996 6.933425 6.065334 43 H 2.136356 8.015625 4.126199 6.557513 4.577490 44 H 2.809095 5.155180 2.682113 3.643060 2.561369 45 H 4.107627 4.597727 3.789308 2.556660 3.021116 46 H 4.247832 7.419814 6.259191 2.651607 3.062893 47 H 4.427759 8.597278 6.840030 3.881779 2.513497 48 H 3.064317 7.889445 5.744987 3.746691 2.475770 36 37 38 39 40 36 H 0.000000 37 H 2.312856 0.000000 38 H 4.712839 2.457188 0.000000 39 H 6.302144 4.959648 4.305822 0.000000 40 H 4.763136 4.300683 4.958827 2.472909 0.000000 41 H 8.210927 8.808451 10.092396 7.334064 5.433682 42 H 11.095616 12.250407 13.925621 11.576164 9.491729 43 H 9.731317 11.175128 13.144412 11.548645 9.238889 44 H 6.034518 7.109576 9.064503 8.308913 6.115111 45 H 4.830505 5.527258 7.346061 6.681080 4.607083 46 H 5.808960 6.878068 8.454563 6.377235 4.041257 47 H 5.372680 6.965334 8.864400 7.543132 5.155870 48 H 6.703275 8.112586 9.924789 8.087705 5.702737 41 42 43 44 45 41 H 0.000000 42 H 4.291289 0.000000 43 H 4.953930 2.522942 0.000000 44 H 4.477063 5.989581 4.533644 0.000000 45 H 4.567112 7.200578 6.087145 1.772236 0.000000 46 H 3.494827 6.393026 6.056471 4.767279 4.408129 47 H 4.896579 6.872466 5.984036 4.909725 4.823195 48 H 3.556772 5.130743 4.542089 4.415797 4.737550 46 47 48 46 H 0.000000 47 H 1.775401 0.000000 48 H 1.774650 1.771091 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2295882 0.0722157 0.0655256 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2351265592 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-53453.chk" B after Tr= -0.000030 -0.000007 0.000012 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= 40649283. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 919. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 3631 146. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1905. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3136 1504. Error on total polarization charges = 0.00935 SCF Done: E(RAPF) = -1794.20712089 A.U. after 4 cycles NFock= 4 Conv=0.48D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000067 0.000000194 0.000000143 2 9 0.000000236 0.000000800 0.000000471 3 9 -0.000000049 0.000000726 0.000000075 4 8 0.000000072 0.000000045 -0.000000437 5 7 0.000000085 0.000000078 0.000000277 6 7 0.000000673 -0.000000444 0.000000664 7 7 0.000000271 -0.000000263 0.000000689 8 7 -0.000000209 0.000000028 -0.000000319 9 7 -0.000000542 -0.000001602 -0.000000960 10 6 0.000000500 -0.000000410 0.000000364 11 6 0.000000722 0.000000170 0.000000734 12 6 0.000000350 -0.000000098 0.000000251 13 6 0.000000163 0.000000561 0.000000167 14 6 -0.000000002 0.000000194 0.000000018 15 6 -0.000000266 0.000000625 -0.000000134 16 6 -0.000000014 0.000000154 -0.000000151 17 6 -0.000000135 0.000000025 -0.000000334 18 6 -0.000000227 -0.000000405 0.000000173 19 6 -0.000000202 -0.000001516 -0.000000588 20 6 -0.000000198 -0.000000512 -0.000000377 21 6 -0.000000216 -0.000000716 -0.000000536 22 6 -0.000000157 -0.000001052 -0.000000594 23 6 -0.000000444 -0.000001083 -0.000000563 24 6 -0.000000498 -0.000000846 -0.000000740 25 6 -0.000000266 -0.000000663 -0.000000435 26 6 0.000000178 0.000000501 0.000000228 27 6 0.000000141 0.000000455 0.000000030 28 6 -0.000000087 0.000000735 0.000000242 29 6 0.000000257 0.000000977 0.000000329 30 6 0.000000256 0.000000975 0.000000429 31 6 -0.000000014 0.000000874 0.000000284 32 1 0.000000457 -0.000000629 0.000000488 33 1 0.000000544 0.000000273 0.000000761 34 1 -0.000000170 -0.000000190 0.000000291 35 1 0.000000021 0.000000694 0.000000125 36 1 -0.000000048 -0.000000234 -0.000000166 37 1 -0.000000113 -0.000000673 -0.000000259 38 1 -0.000000214 -0.000001197 -0.000000473 39 1 -0.000000407 -0.000001006 -0.000000702 40 1 -0.000000327 -0.000000490 -0.000000521 41 1 -0.000000090 0.000000343 0.000000003 42 1 0.000000158 0.000001119 0.000000440 43 1 0.000000260 0.000001184 0.000000589 44 1 0.000000314 0.000000318 0.000000406 45 1 0.000000187 0.000000017 0.000000429 46 1 -0.000000316 0.000000475 -0.000000341 47 1 -0.000000338 0.000000682 -0.000000298 48 1 -0.000000229 0.000000811 -0.000000169 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001602 RMS 0.000000508 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000428 RMS 0.000000070 Search for a local minimum. Step number 90 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 90 DE= 5.18D-11 DEPred=-2.21D-11 R=-2.35D+00 Trust test=-2.35D+00 RLast= 1.14D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 -1 -1 0 0 -1 -1 0 -1 -1 0 0 -1 0 ITU= -1 0 0 -1 -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 0 ITU= -1 -1 0 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 ITU= -1 0 0 0 -1 0 0 -1 0 0 0 0 0 0 0 0 0 1 0 0 ITU= 1 1 -1 1 -1 1 -1 -1 1 0 Eigenvalues --- 0.00213 0.00268 0.00298 0.00394 0.00484 Eigenvalues --- 0.00811 0.00946 0.01279 0.01451 0.01639 Eigenvalues --- 0.01795 0.01927 0.02048 0.02067 0.02079 Eigenvalues --- 0.02129 0.02142 0.02154 0.02175 0.02186 Eigenvalues --- 0.02195 0.02202 0.02213 0.02229 0.02233 Eigenvalues --- 0.02255 0.02263 0.02284 0.02300 0.02412 Eigenvalues --- 0.02471 0.02496 0.03117 0.04592 0.04687 Eigenvalues --- 0.04892 0.05100 0.05487 0.05559 0.05583 Eigenvalues --- 0.05794 0.06070 0.06146 0.06630 0.07280 Eigenvalues --- 0.07399 0.08474 0.08613 0.09888 0.12588 Eigenvalues --- 0.15098 0.15490 0.15777 0.15935 0.15950 Eigenvalues --- 0.15995 0.16001 0.16002 0.16011 0.16016 Eigenvalues --- 0.16024 0.16111 0.16169 0.16921 0.18571 Eigenvalues --- 0.19107 0.19281 0.20760 0.21959 0.22048 Eigenvalues --- 0.22276 0.22813 0.23000 0.23361 0.23746 Eigenvalues --- 0.23966 0.24522 0.24683 0.24842 0.24965 Eigenvalues --- 0.25074 0.25168 0.25814 0.26343 0.26559 Eigenvalues --- 0.27200 0.28458 0.29392 0.29817 0.30981 Eigenvalues --- 0.32150 0.33535 0.34446 0.34496 0.34529 Eigenvalues --- 0.34641 0.34686 0.34812 0.34948 0.35350 Eigenvalues --- 0.35415 0.35438 0.35463 0.35496 0.35566 Eigenvalues --- 0.35687 0.35977 0.36051 0.36465 0.36967 Eigenvalues --- 0.39461 0.40861 0.41211 0.42002 0.42334 Eigenvalues --- 0.42888 0.44122 0.45335 0.45606 0.46520 Eigenvalues --- 0.46759 0.46822 0.47126 0.47295 0.47538 Eigenvalues --- 0.47928 0.48384 0.49111 0.51356 0.51440 Eigenvalues --- 0.52528 0.53755 0.54059 0.56135 0.59196 Eigenvalues --- 0.64548 0.67616 1.26523 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 90 89 88 87 86 85 84 83 82 81 RFO step: Lambda=-6.93694194D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.13051211D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003532 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28399 0.00000 0.00000 0.00000 0.00000 3.28399 R2 3.24078 -0.00000 0.00000 0.00000 0.00000 3.24078 R3 2.56039 0.00000 0.00000 0.00000 0.00000 2.56040 R4 2.54003 -0.00000 0.00000 0.00000 0.00000 2.54003 R5 2.65202 0.00000 0.00000 0.00000 0.00000 2.65202 R6 1.84700 0.00000 0.00000 0.00000 0.00000 1.84701 R7 2.55187 0.00000 0.00000 0.00000 0.00000 2.55187 R8 2.54375 -0.00000 0.00000 -0.00000 -0.00000 2.54375 R9 2.73198 0.00000 0.00000 -0.00000 -0.00000 2.73198 R10 2.49770 0.00000 0.00000 -0.00000 -0.00000 2.49770 R11 2.56659 -0.00000 0.00000 0.00000 0.00000 2.56659 R12 2.49786 -0.00000 0.00000 -0.00000 -0.00000 2.49785 R13 2.46561 -0.00000 0.00000 -0.00000 -0.00000 2.46561 R14 2.60519 0.00000 0.00000 0.00000 0.00000 2.60519 R15 2.19787 -0.00000 0.00000 -0.00000 -0.00000 2.19787 R16 2.04441 -0.00000 0.00000 -0.00000 -0.00000 2.04441 R17 2.04293 -0.00000 0.00000 0.00000 0.00000 2.04293 R18 2.93706 -0.00000 0.00000 -0.00000 -0.00000 2.93706 R19 2.06209 0.00000 0.00000 0.00000 0.00000 2.06209 R20 2.06233 0.00000 0.00000 0.00000 0.00000 2.06233 R21 2.95973 0.00000 0.00000 0.00000 0.00000 2.95973 R22 2.88182 0.00000 0.00000 -0.00000 -0.00000 2.88182 R23 2.89967 -0.00000 0.00000 -0.00000 -0.00000 2.89967 R24 2.84265 0.00000 0.00000 -0.00000 -0.00000 2.84265 R25 2.06638 0.00000 0.00000 0.00000 0.00000 2.06638 R26 2.06435 -0.00000 0.00000 -0.00000 -0.00000 2.06435 R27 2.06555 0.00000 0.00000 0.00000 0.00000 2.06555 R28 2.06492 0.00000 0.00000 0.00000 0.00000 2.06492 R29 2.59246 -0.00000 0.00000 -0.00000 -0.00000 2.59246 R30 2.04197 -0.00000 0.00000 0.00000 0.00000 2.04197 R31 2.77702 -0.00000 0.00000 -0.00000 -0.00000 2.77702 R32 2.70086 0.00000 0.00000 0.00000 0.00000 2.70086 R33 2.65142 -0.00000 0.00000 -0.00000 -0.00000 2.65142 R34 2.65026 -0.00000 0.00000 0.00000 0.00000 2.65026 R35 2.61765 0.00000 0.00000 0.00000 0.00000 2.61765 R36 2.05050 0.00000 0.00000 0.00000 0.00000 2.05050 R37 2.65080 -0.00000 0.00000 -0.00000 -0.00000 2.65080 R38 2.04971 0.00000 0.00000 0.00000 0.00000 2.04971 R39 2.64891 0.00000 0.00000 0.00000 0.00000 2.64891 R40 2.61958 -0.00000 0.00000 -0.00000 -0.00000 2.61958 R41 2.04993 0.00000 0.00000 0.00000 0.00000 2.04993 R42 2.04882 0.00000 0.00000 0.00000 0.00000 2.04882 R43 2.63789 0.00000 0.00000 0.00000 0.00000 2.63789 R44 2.63943 0.00000 0.00000 0.00000 0.00000 2.63943 R45 2.62049 -0.00000 0.00000 -0.00000 -0.00000 2.62049 R46 2.04610 -0.00000 0.00000 -0.00000 -0.00000 2.04610 R47 2.61997 -0.00000 0.00000 -0.00000 -0.00000 2.61997 R48 2.62934 0.00000 0.00000 -0.00000 -0.00000 2.62934 R49 2.04877 -0.00000 0.00000 -0.00000 -0.00000 2.04877 R50 2.61846 0.00000 0.00000 0.00000 0.00000 2.61846 R51 2.04931 0.00000 0.00000 0.00000 0.00000 2.04931 A1 1.56409 0.00000 0.00000 -0.00000 -0.00000 1.56409 A2 1.85758 -0.00000 0.00000 0.00000 0.00000 1.85758 A3 1.91338 -0.00000 0.00000 -0.00000 -0.00000 1.91338 A4 2.11061 0.00000 0.00000 0.00000 0.00000 2.11061 A5 2.25878 -0.00000 0.00000 -0.00000 -0.00000 2.25878 A6 1.78734 -0.00000 0.00000 -0.00000 -0.00000 1.78733 A7 1.78476 0.00000 0.00000 -0.00000 -0.00000 1.78476 A8 1.96107 0.00000 0.00000 -0.00000 -0.00000 1.96107 A9 2.01072 0.00000 0.00000 0.00000 0.00000 2.01072 A10 2.12132 -0.00000 0.00000 0.00000 0.00000 2.12132 A11 2.15113 -0.00000 0.00000 -0.00000 -0.00000 2.15113 A12 1.92858 0.00000 0.00000 0.00000 0.00000 1.92858 A13 2.14607 -0.00000 0.00000 -0.00000 -0.00000 2.14607 A14 2.20848 -0.00000 0.00000 -0.00000 -0.00000 2.20848 A15 1.96939 0.00000 0.00000 0.00000 0.00000 1.96939 A16 1.89858 -0.00000 0.00000 -0.00000 -0.00000 1.89858 A17 1.85784 -0.00000 0.00000 0.00000 0.00000 1.85784 A18 1.92835 -0.00000 0.00000 -0.00000 -0.00000 1.92835 A19 1.91199 -0.00000 0.00000 0.00000 0.00000 1.91199 A20 1.89515 0.00000 0.00000 -0.00000 -0.00000 1.89515 A21 1.91794 0.00000 0.00000 0.00000 0.00000 1.91794 A22 1.92584 0.00000 0.00000 -0.00000 -0.00000 1.92584 A23 1.87165 -0.00000 0.00000 0.00000 0.00000 1.87165 A24 1.90700 -0.00000 0.00000 -0.00000 -0.00000 1.90699 A25 1.91502 0.00000 0.00000 -0.00000 -0.00000 1.91502 A26 1.92623 0.00000 0.00000 0.00000 0.00000 1.92623 A27 1.94689 0.00000 0.00000 -0.00000 -0.00000 1.94689 A28 1.92833 -0.00000 0.00000 -0.00000 -0.00000 1.92833 A29 1.88421 -0.00000 0.00000 0.00000 0.00000 1.88421 A30 1.91082 0.00000 0.00000 0.00000 0.00000 1.91082 A31 1.90224 0.00000 0.00000 0.00000 0.00000 1.90224 A32 1.89015 -0.00000 0.00000 0.00000 0.00000 1.89015 A33 1.92431 -0.00000 0.00000 0.00000 0.00000 1.92431 A34 1.92629 0.00000 0.00000 0.00000 0.00000 1.92629 A35 1.93096 -0.00000 0.00000 -0.00000 -0.00000 1.93095 A36 1.89643 0.00000 0.00000 0.00000 0.00000 1.89643 A37 1.89567 0.00000 0.00000 -0.00000 -0.00000 1.89567 A38 1.88930 0.00000 0.00000 0.00000 0.00000 1.88930 A39 1.98177 -0.00000 0.00000 -0.00000 -0.00000 1.98177 A40 2.14274 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000207 0.000006 NO RMS Displacement 0.000035 0.000004 NO Predicted change in Energy=-2.605468D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965002 7.977807 6.696177 2 9 0 -2.000554 10.814030 2.790447 3 9 0 2.384596 9.355883 -0.047431 4 8 0 1.084290 8.430108 4.473324 5 7 0 1.112229 11.209735 5.093614 6 7 0 2.117113 10.937279 5.953578 7 7 0 2.694582 12.634690 4.573024 8 7 0 -0.488042 7.380426 6.491698 9 7 0 3.764716 4.202454 11.976113 10 6 0 3.038849 11.816511 5.600993 11 6 0 1.474402 12.219260 4.280184 12 6 0 -0.110569 10.438698 5.111384 13 6 0 -0.053996 9.196425 4.179093 14 6 0 -1.351648 8.342113 4.377330 15 6 0 -1.365898 7.116373 3.454368 16 6 0 -1.473548 7.894168 5.808170 17 6 0 -2.183208 7.277923 8.052647 18 6 0 -0.863213 7.031636 7.771602 19 6 0 2.980862 4.684894 11.265098 20 6 0 0.124511 6.436283 8.682369 21 6 0 -0.109830 6.366588 10.063977 22 6 0 0.820471 5.791125 10.913783 23 6 0 2.016708 5.277014 10.391876 24 6 0 2.266413 5.348558 9.014408 25 6 0 1.326432 5.923406 8.173219 26 6 0 0.067777 9.647530 2.727446 27 6 0 1.184460 9.289986 1.969985 28 6 0 1.297016 9.716452 0.655300 29 6 0 0.330568 10.498861 0.042115 30 6 0 -0.788110 10.862854 0.785098 31 6 0 -0.898398 10.436318 2.098822 32 1 0 3.991812 11.872403 6.110060 33 1 0 0.826356 12.616689 3.511551 34 1 0 0.907650 7.989444 5.327673 35 1 0 -2.211409 8.975223 4.141363 36 1 0 -2.733400 7.070026 8.959113 37 1 0 -1.019811 6.781005 10.485382 38 1 0 0.631587 5.744559 11.980857 39 1 0 3.191740 4.951469 8.610882 40 1 0 1.515240 5.972308 7.106715 41 1 0 1.959312 8.679506 2.416377 42 1 0 0.452554 10.813422 -0.988215 43 1 0 -1.576569 11.472908 0.358253 44 1 0 -0.940314 11.089419 4.830621 45 1 0 -0.256495 10.114572 6.143208 46 1 0 -0.483916 6.497372 3.634079 47 1 0 -2.259243 6.513436 3.636406 48 1 0 -1.368434 7.423863 2.405819 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.922301 0.000000 3 F 8.717427 5.423033 0.000000 4 O 4.641381 4.246342 4.794276 0.000000 5 N 5.444023 3.892375 5.611241 2.848133 0.000000 6 N 5.927716 5.193820 6.211640 3.089301 1.350393 7 N 7.630546 5.341974 5.674087 4.503498 2.192111 8 N 2.556170 5.270350 7.410444 2.765482 4.379396 9 N 9.349872 12.701485 13.154017 9.019400 10.173812 10 C 7.209806 5.856596 6.195759 4.069356 2.082660 11 C 6.598125 4.033523 5.268361 3.814074 1.346097 12 C 4.088440 3.016565 5.831956 2.422652 1.445700 13 C 4.036669 2.886880 4.882178 1.403391 2.499969 14 C 2.848277 3.008264 5.879265 2.439416 3.847988 15 C 3.715983 3.810019 5.598589 2.961012 5.058048 16 C 1.737811 4.232018 7.163096 2.934549 4.264952 17 C 1.714949 6.342567 9.528589 4.981528 5.922409 18 C 2.543481 6.357040 8.779958 4.077638 5.341396 19 C 8.189726 11.584495 12.253448 7.984473 9.173470 20 C 3.983259 7.641683 9.478473 4.755268 6.053148 21 C 4.700011 8.732629 10.835064 6.077782 7.046560 22 C 6.074503 9.958732 11.631947 6.965152 7.957439 23 C 6.765346 10.226371 11.213904 6.770573 8.005426 24 C 6.297209 9.317515 9.909063 5.613805 7.145499 25 C 4.981829 7.997579 8.971103 4.475646 6.121693 26 C 5.266550 2.375434 3.626658 2.358708 3.021608 27 C 6.424698 3.624940 2.348326 2.648798 3.667111 28 C 7.594727 4.078909 1.344125 4.034506 4.686434 29 C 7.841750 3.617567 2.352329 4.948076 5.160812 30 C 6.928435 2.343892 3.609727 4.798661 4.721750 31 C 5.608101 1.354903 4.068389 3.687029 3.689115 32 H 7.994290 6.931698 6.843297 4.793953 3.124786 33 H 6.784944 3.429430 5.072211 4.303370 2.136391 34 H 4.107355 4.782619 5.739361 0.977393 3.235260 35 H 2.844260 2.291429 6.230101 3.356930 4.116600 36 H 2.449201 7.253073 10.608339 6.045402 6.846031 37 H 4.424272 8.742950 11.364864 6.579638 7.295918 38 H 6.771314 10.820875 12.680473 7.986249 8.805299 39 H 7.122520 9.757408 9.747652 5.801867 7.474051 40 H 4.925762 7.377889 7.961542 3.627843 5.625445 41 H 6.561855 4.514052 2.590116 2.249199 3.779842 42 H 8.875262 4.505112 2.596590 5.992302 6.130324 43 H 7.369719 2.555279 4.509679 5.768241 5.451838 44 H 4.154731 2.315655 6.152687 3.361341 2.072818 45 H 3.493930 3.843435 6.773107 2.724635 2.043144 46 H 4.209978 4.652466 5.472930 2.626608 5.185006 47 H 3.464776 4.390635 6.573842 3.943764 5.962005 48 H 4.611188 3.469978 4.882250 3.361987 5.264100 6 7 8 9 10 6 N 0.000000 7 N 2.262876 0.000000 8 N 4.441577 6.435658 0.000000 9 N 9.183866 11.271802 7.633103 0.000000 10 C 1.321727 1.358182 5.736825 9.957052 0.000000 11 C 2.203814 1.321808 5.670652 11.346454 2.086681 12 C 2.433195 3.602927 3.376504 10.051521 3.472307 13 C 3.300467 4.419449 2.972270 10.015778 4.295619 14 C 4.609962 5.902245 2.478146 10.052634 5.731078 15 C 5.742537 6.941953 3.172653 10.365050 6.789778 16 C 4.708982 6.432064 1.304747 8.894475 5.982426 17 C 6.024096 8.037137 2.306655 7.760792 7.340249 18 C 5.238473 7.367702 1.378609 6.862937 6.544666 19 C 8.249281 10.395436 6.487260 1.163064 9.107437 20 C 5.628120 7.868433 2.462858 5.393498 6.850919 21 C 6.538032 8.792292 3.732571 4.832375 7.715831 22 C 7.264146 9.515877 4.877799 3.510128 8.333799 23 C 7.193551 9.404996 5.090138 2.592299 8.170823 24 C 6.373757 8.543825 4.252009 3.511433 7.354079 25 C 5.539937 7.737866 2.871017 4.834139 6.654126 26 C 4.033753 4.385133 4.429253 11.351390 4.667872 27 C 4.410490 4.499258 5.185515 11.517955 4.796489 28 C 5.498611 5.081128 6.535058 12.831778 5.648372 29 C 6.191070 5.538905 7.210540 13.923305 6.322351 30 C 5.929506 5.442143 6.691982 13.795940 6.224783 31 C 4.919696 4.885081 5.366956 12.576428 5.447206 32 H 2.100819 2.150900 6.355517 9.658688 1.081856 33 H 3.232641 2.148794 6.166633 12.291546 3.146614 34 H 3.247197 5.033978 1.916719 8.167367 4.388981 35 H 5.086245 6.135697 3.322265 10.948821 6.145620 36 H 6.893211 8.925596 3.350540 7.716915 8.192981 37 H 6.903054 9.111440 4.073279 5.635858 8.104708 38 H 8.093159 10.325011 5.836138 3.492077 9.130508 39 H 6.636717 8.693869 4.891991 3.494868 7.497440 40 H 5.132535 7.224803 2.524714 5.648324 6.224410 41 H 4.199314 4.564563 4.928021 10.709436 4.598694 42 H 7.139649 6.266664 8.283675 14.924781 7.149320 43 H 6.725908 6.112017 7.453351 14.709299 6.993316 44 H 3.260680 3.958117 4.089053 10.982970 4.117751 45 H 2.519290 4.186327 2.765974 9.227461 3.748318 46 H 5.644307 6.975037 2.990950 9.638830 6.676216 47 H 6.640193 7.930157 3.470088 10.544165 7.749321 48 H 6.089312 6.953962 4.179878 11.327719 6.994900 11 12 13 14 15 11 C 0.000000 12 C 2.524565 0.000000 13 C 3.388768 1.554223 0.000000 14 C 4.798777 2.544559 1.566221 0.000000 15 C 5.898197 3.919106 2.563772 1.534438 0.000000 16 C 5.452666 2.969487 2.522874 1.504266 2.481318 17 C 7.212933 4.789296 4.818569 3.915603 4.673143 18 C 6.675769 4.387631 4.271682 3.671104 4.347227 19 C 10.383887 8.973929 8.931726 8.921168 9.263580 20 C 7.392176 5.369034 5.284860 4.934025 5.478672 21 C 8.379488 6.411728 6.530157 6.146769 6.769551 22 C 9.260301 7.492303 7.597158 7.345125 7.885390 23 C 9.265077 7.684522 7.632055 7.544231 7.934374 24 C 8.381330 6.840553 6.600806 6.599563 6.872619 25 C 7.403741 5.641601 5.345210 5.237464 5.562317 26 C 3.317135 2.518118 1.524993 2.537912 2.998431 27 C 3.741888 3.586785 2.534302 3.622929 3.665011 28 C 4.408548 4.728596 3.809564 4.770507 4.656855 29 C 4.714802 5.088783 4.354173 5.125963 5.095359 30 C 4.378861 4.399514 3.851638 4.424459 4.636265 31 C 3.683396 3.113874 2.564737 3.127735 3.616364 32 H 3.131471 4.458968 5.220925 6.634596 7.640522 33 H 1.081069 2.860234 3.594279 4.874964 5.921378 34 H 4.394289 2.661276 1.923746 2.476278 3.072546 35 H 4.912051 2.737924 2.169052 1.093480 2.154570 36 H 8.130964 5.747366 5.877871 4.951786 5.672251 37 H 8.619757 6.563939 6.821755 6.313120 7.047511 38 H 10.096160 8.353167 8.558792 8.276118 8.864132 39 H 8.632785 7.298042 6.942277 7.075437 7.214466 40 H 6.856774 5.154923 4.629081 4.613519 4.790561 41 H 4.029736 3.826517 2.725396 3.862852 3.818092 42 H 5.547664 6.136989 5.438046 6.176697 6.058999 43 H 5.024640 5.080453 4.701002 5.099553 5.348804 44 H 2.722201 1.091212 2.189401 2.814668 4.226143 45 H 3.300996 1.091336 2.177555 2.731171 4.177299 46 H 6.082143 4.225620 2.786890 2.169896 1.092406 47 H 6.849159 4.711692 3.515118 2.171809 1.093040 48 H 5.881393 4.241643 2.830940 2.174930 1.092708 16 17 18 19 20 16 C 0.000000 17 C 2.433321 0.000000 18 C 2.229695 1.371871 0.000000 19 C 7.740754 6.611449 5.699879 0.000000 20 C 3.597256 2.535838 1.469538 4.230436 0.000000 21 C 4.722830 3.029005 2.502969 3.717952 1.403073 22 C 5.979348 4.406671 3.774514 2.452439 2.424829 23 C 6.327855 5.207199 4.270653 1.429236 2.801201 24 C 5.545034 4.944346 3.764555 2.452854 2.425105 25 C 4.161400 3.763884 2.486768 3.718974 1.402459 26 C 3.865336 6.248178 5.757878 10.295889 6.765829 27 C 4.872882 7.237980 6.553768 10.527728 7.370428 28 C 6.127708 8.531068 7.906743 11.862535 8.750321 29 C 6.579259 8.992337 8.555217 12.914396 9.549922 30 C 5.874876 8.222852 7.968382 12.735884 9.099138 31 C 4.533495 6.861066 6.616157 11.495571 7.771082 32 H 6.766658 7.938121 7.054433 8.902625 7.150119 33 H 5.732907 7.627677 7.224645 11.299237 8.088719 34 H 2.431061 4.181524 3.166408 7.104315 3.778837 35 H 2.119283 4.263773 4.332874 9.803785 5.702936 36 H 3.492117 1.080562 2.215684 6.607512 2.940387 37 H 4.829216 2.742011 2.729825 4.583342 2.163138 38 H 6.866912 5.070021 4.648529 2.674750 3.408171 39 H 6.187050 5.883373 4.634018 2.675891 3.408471 40 H 3.783202 4.034592 2.687245 4.593216 2.152228 41 H 4.889330 7.133894 6.273800 9.762190 6.903710 42 H 7.643478 10.059035 9.631591 13.931794 10.620130 43 H 6.520704 8.784623 8.671304 13.631089 9.876851 44 H 3.383721 5.143320 5.012077 9.889189 6.133636 45 H 2.554146 3.924889 3.538964 8.136070 4.485790 46 H 2.767143 4.797978 4.189081 8.574509 5.085189 47 H 2.690779 4.482566 4.395142 9.433939 5.581217 48 H 3.436310 5.707173 5.403769 10.242322 6.526813 21 22 23 24 25 21 C 0.000000 22 C 1.385203 0.000000 23 C 2.411816 1.402740 0.000000 24 C 2.790074 2.427806 1.401745 0.000000 25 C 2.415414 2.790016 2.411793 1.386223 0.000000 26 C 8.038707 9.080447 9.035665 7.927235 6.716380 27 C 8.702536 9.610725 9.366153 8.144284 7.059329 28 C 10.085832 10.994170 10.725087 9.481188 8.420639 29 C 10.849302 11.857317 11.714449 10.524978 9.383037 30 C 10.333153 11.441164 11.461187 10.366249 9.135303 31 C 8.979322 10.111175 10.192693 9.150227 7.887619 32 H 7.922810 8.373476 8.107659 7.346618 6.837502 33 H 9.103543 10.068833 10.130481 9.229352 8.171980 34 H 5.108963 6.003735 5.850936 4.734188 3.541331 35 H 6.804334 8.074431 8.403727 7.546532 6.171366 36 H 2.932349 4.252802 5.275531 5.288161 4.291225 37 H 1.085076 2.133079 3.389864 3.874911 3.403885 38 H 2.147336 1.084662 2.159171 3.410175 3.874649 39 H 3.874844 3.410468 2.158383 1.084778 2.148391 40 H 3.397309 3.874184 3.395172 2.143040 1.084191 41 H 8.253286 9.046857 8.671149 7.397536 6.413879 42 H 11.926506 12.923482 12.751661 11.541546 10.421506 43 H 11.064669 12.224879 12.327787 11.278528 10.014893 44 H 7.098087 8.256945 8.570623 7.793886 6.557346 45 H 5.425985 6.527667 6.827927 6.109316 4.918584 46 H 6.442098 7.429286 7.308229 6.150774 4.920425 47 H 6.779027 7.935148 8.090048 7.124704 5.812733 48 H 7.832579 8.935468 8.935617 7.822560 6.540381 26 27 28 29 30 26 C 0.000000 27 C 1.395911 0.000000 28 C 2.410304 1.386701 0.000000 29 C 2.829280 2.430473 1.386428 0.000000 30 C 2.445868 2.787276 2.383030 1.391386 0.000000 31 C 1.396727 2.380961 2.724299 2.396730 1.385629 32 H 5.638280 5.629416 6.454801 7.218815 7.226484 33 H 3.163253 3.683968 4.097690 4.094873 3.621599 34 H 3.196219 3.611384 4.996522 5.879398 5.636228 35 H 2.765112 4.043005 5.001110 5.058355 4.105295 36 H 7.302314 8.314190 9.602142 10.032829 9.218689 37 H 8.341786 9.146901 10.517369 11.167266 10.526666 38 H 10.058662 10.634532 12.020274 12.854088 12.391832 39 H 8.150274 8.182507 9.465006 10.601115 10.584261 40 H 5.897491 6.123919 7.462372 8.473589 8.317794 41 H 2.147497 1.082750 2.148322 3.405875 3.869937 42 H 3.913246 3.406977 2.148860 1.084163 2.164793 43 H 3.413056 3.871190 3.380956 2.164689 1.084449 44 H 2.742013 3.991974 4.931935 4.989358 4.054720 45 H 3.462761 4.491334 5.717432 6.141308 5.436165 46 H 3.324130 3.653954 4.733637 5.438521 5.221749 47 H 4.007964 4.727080 5.638553 5.958999 5.404778 48 H 2.666615 3.192121 3.927455 4.234302 3.845799 31 32 33 34 35 31 C 0.000000 32 H 6.485871 0.000000 33 H 3.118429 4.162490 0.000000 34 H 4.435591 5.020115 4.971549 0.000000 35 H 2.833861 7.123859 4.783822 3.479600 0.000000 36 H 7.858928 8.741190 8.550629 5.223977 5.207011 37 H 9.149341 8.377479 9.278894 5.637145 6.817703 38 H 11.045726 9.127313 10.908403 7.027132 8.943013 39 H 9.445619 7.402267 9.505463 5.022532 8.084628 40 H 7.129657 6.475944 7.586011 2.757353 5.630161 41 H 3.369531 5.288568 4.240803 3.171407 4.523046 42 H 3.390734 8.002081 4.862036 6.933426 6.065332 43 H 2.136356 8.015594 4.126205 6.557514 4.577485 44 H 2.809096 5.155182 2.682093 3.643058 2.561363 45 H 4.107629 4.597737 3.789298 2.556657 3.021123 46 H 4.247835 7.419810 6.259222 2.651602 3.062893 47 H 4.427761 8.597278 6.840044 3.881777 2.513497 48 H 3.064321 7.889433 5.745014 3.746687 2.475770 36 37 38 39 40 36 H 0.000000 37 H 2.312881 0.000000 38 H 4.712849 2.457190 0.000000 39 H 6.302130 4.959649 4.305822 0.000000 40 H 4.763119 4.300682 4.958828 2.472911 0.000000 41 H 8.210930 8.808424 10.092376 7.334101 5.433727 42 H 11.095614 12.250375 13.925597 11.576195 9.491763 43 H 9.731311 11.175092 13.144385 11.548672 9.238918 44 H 6.034494 7.109506 9.064451 8.308951 6.115159 45 H 4.830490 5.527187 7.346009 6.681120 4.607139 46 H 5.808967 6.878080 8.454571 6.377212 4.041227 47 H 5.372693 6.965361 8.864419 7.543101 5.155830 48 H 6.703283 8.112592 9.924792 8.087690 5.702719 41 42 43 44 45 41 H 0.000000 42 H 4.291289 0.000000 43 H 4.953930 2.522943 0.000000 44 H 4.477063 5.989583 4.533647 0.000000 45 H 4.567109 7.200579 6.087148 1.772236 0.000000 46 H 3.494835 6.393033 6.056475 4.767274 4.408127 47 H 4.896584 6.872470 5.984037 4.909719 4.823197 48 H 3.556774 5.130748 4.542093 4.415795 4.737552 46 47 48 46 H 0.000000 47 H 1.775401 0.000000 48 H 1.774650 1.771091 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2295883 0.0722156 0.0655257 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2348792432 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-53453.chk" B after Tr= 0.000033 0.000008 -0.000013 Rot= 1.000000 -0.000000 0.000001 -0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40649283. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1626. Iteration 1 A*A^-1 deviation from orthogonality is 1.98D-15 for 1330 708. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1626. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 2458 1406. Error on total polarization charges = 0.00935 SCF Done: E(RAPF) = -1794.20712089 A.U. after 4 cycles NFock= 4 Conv=0.55D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000071 0.000000212 0.000000092 2 9 0.000000267 0.000000825 0.000000449 3 9 -0.000000014 0.000000689 0.000000095 4 8 -0.000000012 0.000000064 -0.000000056 5 7 0.000000372 -0.000000222 0.000000696 6 7 0.000000242 -0.000000245 0.000000365 7 7 0.000000800 -0.000000199 0.000000768 8 7 -0.000000018 -0.000000073 -0.000000259 9 7 -0.000000437 -0.000001666 -0.000000853 10 6 0.000000404 -0.000000354 0.000000399 11 6 0.000000416 0.000000023 0.000000554 12 6 0.000000358 0.000000262 0.000000320 13 6 0.000000034 0.000000202 0.000000152 14 6 -0.000000037 0.000000368 -0.000000000 15 6 -0.000000322 0.000000649 -0.000000202 16 6 -0.000000260 0.000000182 -0.000000019 17 6 -0.000000173 -0.000000077 -0.000000191 18 6 -0.000000176 -0.000000233 -0.000000224 19 6 -0.000000446 -0.000001355 -0.000000815 20 6 -0.000000203 -0.000000522 -0.000000466 21 6 -0.000000209 -0.000000804 -0.000000280 22 6 -0.000000301 -0.000001028 -0.000000490 23 6 -0.000000236 -0.000001185 -0.000000595 24 6 -0.000000333 -0.000000915 -0.000000574 25 6 -0.000000282 -0.000000567 -0.000000541 26 6 0.000000101 0.000000539 0.000000150 27 6 -0.000000008 0.000000488 0.000000168 28 6 0.000000028 0.000000760 0.000000098 29 6 0.000000154 0.000000954 0.000000381 30 6 0.000000175 0.000000988 0.000000545 31 6 0.000000184 0.000000768 0.000000276 32 1 0.000000465 -0.000000647 0.000000506 33 1 0.000000491 0.000000328 0.000000670 34 1 -0.000000089 -0.000000042 -0.000000095 35 1 0.000000076 0.000000606 0.000000167 36 1 -0.000000166 -0.000000177 -0.000000195 37 1 -0.000000106 -0.000000747 -0.000000266 38 1 -0.000000244 -0.000001214 -0.000000511 39 1 -0.000000418 -0.000000954 -0.000000733 40 1 -0.000000290 -0.000000477 -0.000000465 41 1 -0.000000068 0.000000307 0.000000014 42 1 0.000000159 0.000001144 0.000000398 43 1 0.000000292 0.000001188 0.000000563 44 1 0.000000357 0.000000284 0.000000565 45 1 0.000000254 -0.000000033 0.000000252 46 1 -0.000000310 0.000000444 -0.000000331 47 1 -0.000000307 0.000000692 -0.000000310 48 1 -0.000000237 0.000000771 -0.000000171 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001666 RMS 0.000000499 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000162 RMS 0.000000042 Search for a local minimum. Step number 91 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 91 DE= -2.59D-11 DEPred=-2.61D-11 R= 9.95D-01 Trust test= 9.95D-01 RLast= 1.25D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 -1 -1 -1 0 0 -1 -1 0 -1 -1 0 0 -1 ITU= 0 -1 0 0 -1 -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 ITU= 0 -1 -1 0 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 ITU= -1 -1 0 0 0 -1 0 0 -1 0 0 0 0 0 0 0 0 0 1 0 ITU= 0 1 1 -1 1 -1 1 -1 -1 1 0 Eigenvalues --- 0.00212 0.00252 0.00309 0.00390 0.00532 Eigenvalues --- 0.00800 0.00942 0.01264 0.01455 0.01638 Eigenvalues --- 0.01795 0.01927 0.02047 0.02067 0.02080 Eigenvalues --- 0.02129 0.02142 0.02153 0.02175 0.02185 Eigenvalues --- 0.02195 0.02202 0.02213 0.02229 0.02234 Eigenvalues --- 0.02255 0.02262 0.02285 0.02298 0.02412 Eigenvalues --- 0.02470 0.02494 0.03119 0.04578 0.04695 Eigenvalues --- 0.04894 0.05092 0.05490 0.05556 0.05581 Eigenvalues --- 0.05852 0.06049 0.06143 0.06629 0.07296 Eigenvalues --- 0.07383 0.08474 0.08591 0.09887 0.12592 Eigenvalues --- 0.15107 0.15511 0.15735 0.15935 0.15951 Eigenvalues --- 0.15995 0.16001 0.16002 0.16010 0.16018 Eigenvalues --- 0.16023 0.16115 0.16185 0.16933 0.18523 Eigenvalues --- 0.19084 0.19283 0.20738 0.22004 0.22042 Eigenvalues --- 0.22110 0.22780 0.22996 0.23367 0.23748 Eigenvalues --- 0.23968 0.24473 0.24684 0.24843 0.24971 Eigenvalues --- 0.25072 0.25166 0.25814 0.26307 0.26570 Eigenvalues --- 0.27214 0.28479 0.29392 0.29861 0.31007 Eigenvalues --- 0.32128 0.33557 0.34447 0.34494 0.34528 Eigenvalues --- 0.34632 0.34685 0.34819 0.34955 0.35350 Eigenvalues --- 0.35415 0.35437 0.35463 0.35495 0.35565 Eigenvalues --- 0.35687 0.35977 0.36066 0.36471 0.36919 Eigenvalues --- 0.39459 0.40829 0.41193 0.41992 0.42332 Eigenvalues --- 0.42864 0.44032 0.45315 0.45558 0.46528 Eigenvalues --- 0.46741 0.46815 0.47090 0.47359 0.47536 Eigenvalues --- 0.47928 0.48390 0.49183 0.51188 0.51411 Eigenvalues --- 0.52359 0.53714 0.54045 0.56168 0.59254 Eigenvalues --- 0.64708 0.67619 1.26499 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 91 90 89 88 87 86 85 84 83 82 RFO step: Lambda=-3.22646244D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.12105286D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002685 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28399 -0.00000 0.00000 -0.00000 -0.00000 3.28399 R2 3.24078 -0.00000 0.00000 -0.00000 -0.00000 3.24078 R3 2.56040 -0.00000 0.00000 -0.00000 -0.00000 2.56039 R4 2.54003 0.00000 0.00000 -0.00000 -0.00000 2.54003 R5 2.65202 0.00000 0.00000 -0.00000 -0.00000 2.65202 R6 1.84701 0.00000 0.00000 -0.00000 -0.00000 1.84701 R7 2.55187 -0.00000 0.00000 -0.00000 -0.00000 2.55187 R8 2.54375 0.00000 0.00000 0.00000 0.00000 2.54375 R9 2.73198 -0.00000 0.00000 -0.00000 -0.00000 2.73198 R10 2.49770 -0.00000 0.00000 0.00000 0.00000 2.49770 R11 2.56659 -0.00000 0.00000 -0.00000 -0.00000 2.56659 R12 2.49785 0.00000 0.00000 0.00000 0.00000 2.49786 R13 2.46561 0.00000 0.00000 0.00000 0.00000 2.46561 R14 2.60519 0.00000 0.00000 0.00000 0.00000 2.60519 R15 2.19787 0.00000 0.00000 0.00000 0.00000 2.19787 R16 2.04441 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R35 2.61765 -0.00000 0.00000 -0.00000 -0.00000 2.61765 R36 2.05050 -0.00000 0.00000 -0.00000 -0.00000 2.05050 R37 2.65080 0.00000 0.00000 0.00000 0.00000 2.65080 R38 2.04971 -0.00000 0.00000 -0.00000 -0.00000 2.04971 R39 2.64891 0.00000 0.00000 -0.00000 -0.00000 2.64891 R40 2.61958 0.00000 0.00000 0.00000 0.00000 2.61958 R41 2.04993 0.00000 0.00000 -0.00000 -0.00000 2.04993 R42 2.04882 -0.00000 0.00000 -0.00000 -0.00000 2.04882 R43 2.63789 -0.00000 0.00000 -0.00000 -0.00000 2.63789 R44 2.63943 0.00000 0.00000 -0.00000 -0.00000 2.63943 R45 2.62049 0.00000 0.00000 0.00000 0.00000 2.62049 R46 2.04610 0.00000 0.00000 0.00000 0.00000 2.04610 R47 2.61997 -0.00000 0.00000 -0.00000 -0.00000 2.61997 R48 2.62934 0.00000 0.00000 0.00000 0.00000 2.62934 R49 2.04877 0.00000 0.00000 0.00000 0.00000 2.04877 R50 2.61846 -0.00000 0.00000 -0.00000 -0.00000 2.61846 R51 2.04931 0.00000 0.00000 -0.00000 -0.00000 2.04931 A1 1.56409 0.00000 0.00000 0.00000 0.00000 1.56409 A2 1.85758 -0.00000 0.00000 -0.00000 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0.00106 D121 3.13882 -0.00000 0.00000 0.00000 0.00000 3.13882 D122 -0.00061 0.00000 0.00000 0.00000 0.00000 -0.00061 D123 -0.00349 -0.00000 0.00000 0.00000 0.00000 -0.00349 D124 3.14026 0.00000 0.00000 0.00000 0.00000 3.14026 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000160 0.000006 NO RMS Displacement 0.000027 0.000004 NO Predicted change in Energy=-1.472953D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965006 7.977805 6.696179 2 9 0 -2.000556 10.814037 2.790446 3 9 0 2.384585 9.355869 -0.047435 4 8 0 1.084285 8.430112 4.473324 5 7 0 1.112237 11.209730 5.093614 6 7 0 2.117104 10.937281 5.953599 7 7 0 2.694613 12.634658 4.573019 8 7 0 -0.488044 7.380433 6.491700 9 7 0 3.764726 4.202470 11.976112 10 6 0 3.038856 11.816495 5.601010 11 6 0 1.474433 12.219235 4.280170 12 6 0 -0.110568 10.438704 5.111381 13 6 0 -0.054000 9.196429 4.179093 14 6 0 -1.351653 8.342120 4.377333 15 6 0 -1.365909 7.116381 3.454370 16 6 0 -1.473551 7.894174 5.808173 17 6 0 -2.183211 7.277919 8.052647 18 6 0 -0.863214 7.031637 7.771603 19 6 0 2.980870 4.684907 11.265097 20 6 0 0.124511 6.436285 8.682369 21 6 0 -0.109848 6.366549 10.063972 22 6 0 0.820455 5.791088 10.913777 23 6 0 2.016714 5.277023 10.391876 24 6 0 2.266437 5.348607 9.014413 25 6 0 1.326453 5.923452 8.173224 26 6 0 0.067771 9.647530 2.727444 27 6 0 1.184452 9.289981 1.969982 28 6 0 1.297007 9.716444 0.655296 29 6 0 0.330561 10.498856 0.042111 30 6 0 -0.788114 10.862854 0.785095 31 6 0 -0.898401 10.436320 2.098820 32 1 0 3.991812 11.872386 6.110091 33 1 0 0.826403 12.616657 3.511519 34 1 0 0.907645 7.989449 5.327673 35 1 0 -2.211413 8.975233 4.141370 36 1 0 -2.733404 7.070021 8.959112 37 1 0 -1.019847 6.780928 10.485376 38 1 0 0.631556 5.744490 11.980847 39 1 0 3.191780 4.951553 8.610890 40 1 0 1.515276 5.972385 7.106724 41 1 0 1.959303 8.679498 2.416374 42 1 0 0.452548 10.813414 -0.988219 43 1 0 -1.576571 11.472910 0.358251 44 1 0 -0.940308 11.089431 4.830616 45 1 0 -0.256499 10.114580 6.143205 46 1 0 -0.483928 6.497378 3.634079 47 1 0 -2.259255 6.513445 3.636412 48 1 0 -1.368449 7.423871 2.405822 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.922309 0.000000 3 F 8.717426 5.423033 0.000000 4 O 4.641381 4.246342 4.794275 0.000000 5 N 5.444030 3.892381 5.611245 2.848126 0.000000 6 N 5.927711 5.193827 6.211668 3.089308 1.350393 7 N 7.630555 5.341988 5.674079 4.503477 2.192111 8 N 2.556170 5.270352 7.410441 2.765481 4.379390 9 N 9.349873 12.701486 13.154010 9.019398 10.173798 10 C 7.209804 5.856608 6.195780 4.069350 2.082660 11 C 6.598139 4.033535 5.268340 3.814050 1.346097 12 C 4.088450 3.016565 5.831956 2.422651 1.445700 13 C 4.036672 2.886880 4.882178 1.403391 2.499969 14 C 2.848276 3.008265 5.879264 2.439416 3.847987 15 C 3.715977 3.810017 5.598585 2.961015 5.058047 16 C 1.737810 4.232022 7.163094 2.934549 4.264951 17 C 1.714949 6.342575 9.528587 4.981529 5.922414 18 C 2.543481 6.357045 8.779956 4.077638 5.341395 19 C 8.189727 11.584496 12.253442 7.984471 9.173457 20 C 3.983259 7.641687 9.478470 4.755268 6.053143 21 C 4.700010 8.732646 10.835072 6.077795 7.046585 22 C 6.074502 9.958746 11.631954 6.965163 7.957457 23 C 6.765347 10.226373 11.213899 6.770572 8.005415 24 C 6.297212 9.317505 9.909046 5.613790 7.145460 25 C 4.981832 7.997569 8.971085 4.475628 6.121652 26 C 5.266552 2.375434 3.626658 2.358708 3.021612 27 C 6.424698 3.624940 2.348326 2.648797 3.667115 28 C 7.594728 4.078909 1.344125 4.034506 4.686439 29 C 7.841752 3.617567 2.352329 4.948075 5.160818 30 C 6.928440 2.343892 3.609727 4.798660 4.721757 31 C 5.608106 1.354903 4.068389 3.687029 3.689122 32 H 7.994283 6.931710 6.843330 4.793951 3.124786 33 H 6.784967 3.429442 5.072162 4.303339 2.136391 34 H 4.107355 4.782619 5.739359 0.977393 3.235252 35 H 2.844260 2.291431 6.230102 3.356930 4.116600 36 H 2.449199 7.253080 10.608337 6.045403 6.846037 37 H 4.424270 8.742980 11.364884 6.579661 7.295969 38 H 6.771312 10.820896 12.680487 7.986265 8.805333 39 H 7.122523 9.757389 9.747623 5.801841 7.473989 40 H 4.925767 7.377867 7.961511 3.627805 5.625375 41 H 6.561853 4.514052 2.590116 2.249198 3.779843 42 H 8.875265 4.505112 2.596591 5.992301 6.130331 43 H 7.369725 2.555279 4.509679 5.768241 5.451845 44 H 4.154749 2.315655 6.152685 3.361341 2.072820 45 H 3.493937 3.843431 6.773109 2.724636 2.043143 46 H 4.209973 4.652464 5.472923 2.626611 5.185003 47 H 3.464767 4.390635 6.573839 3.943766 5.962004 48 H 4.611183 3.469975 4.882248 3.361992 5.264101 6 7 8 9 10 6 N 0.000000 7 N 2.262875 0.000000 8 N 4.441566 6.435644 0.000000 9 N 9.183844 11.271766 7.633104 0.000000 10 C 1.321727 1.358182 5.736810 9.957016 0.000000 11 C 2.203814 1.321808 5.670642 11.346430 2.086681 12 C 2.433194 3.602928 3.376506 10.051520 3.472307 13 C 3.300474 4.419443 2.972269 10.015777 4.295620 14 C 4.609962 5.902241 2.478147 10.052635 5.731076 15 C 5.742543 6.941945 3.172656 10.365056 6.789778 16 C 4.708976 6.432059 1.304747 8.894476 5.982419 17 C 6.024088 8.037140 2.306654 7.760793 7.340243 18 C 5.238463 7.367694 1.378609 6.862937 6.544653 19 C 8.249260 10.395402 6.487260 1.163064 9.107403 20 C 5.628106 7.868418 2.462858 5.393499 6.850900 21 C 6.538048 8.792312 3.732576 4.832375 7.715846 22 C 7.264156 9.515888 4.877802 3.510128 8.333806 23 C 7.193532 9.404968 5.090139 2.592299 8.170793 24 C 6.373708 8.543760 4.252006 3.511433 7.354013 25 C 5.539886 7.737804 2.871013 4.834140 6.654063 26 C 4.033769 4.385132 4.429253 11.351388 4.667883 27 C 4.410514 4.499250 5.185513 11.517951 4.796504 28 C 5.498637 5.081125 6.535057 12.831773 5.648393 29 C 6.191093 5.538910 7.210539 13.923302 6.322372 30 C 5.929524 5.442154 6.691983 13.795938 6.224802 31 C 4.919710 4.885090 5.366957 12.576427 5.447220 32 H 2.100819 2.150900 6.355499 9.658643 1.081856 33 H 3.232641 2.148794 6.166626 12.291526 3.146614 34 H 3.247196 5.033957 1.916718 8.167366 4.388969 35 H 5.086243 6.135700 3.322264 10.948821 6.145620 36 H 6.893203 8.925602 3.350541 7.716919 8.192976 37 H 6.903096 9.111494 4.073287 5.635857 8.104753 38 H 8.093186 10.325044 5.836142 3.492077 9.130534 39 H 6.636645 8.693772 4.891986 3.494869 7.497345 40 H 5.132454 7.224706 2.524707 5.648324 6.224314 41 H 4.199338 4.564547 4.928017 10.709431 4.598705 42 H 7.139673 6.266671 8.283675 14.924778 7.149343 43 H 6.725924 6.112033 7.453352 14.709298 6.993336 44 H 3.260676 3.958123 4.089059 10.982973 4.117751 45 H 2.519281 4.186327 2.765976 9.227464 3.748313 46 H 5.644314 6.975023 2.990954 9.638837 6.676214 47 H 6.640195 7.930151 3.470090 10.544171 7.749320 48 H 6.089322 6.953957 4.179881 11.327725 6.994906 11 12 13 14 15 11 C 0.000000 12 C 2.524565 0.000000 13 C 3.388758 1.554224 0.000000 14 C 4.798773 2.544560 1.566220 0.000000 15 C 5.898187 3.919107 2.563772 1.534438 0.000000 16 C 5.452665 2.969491 2.522874 1.504267 2.481317 17 C 7.212943 4.789307 4.818572 3.915603 4.673139 18 C 6.675768 4.387638 4.271684 3.671105 4.347227 19 C 10.383866 8.973929 8.931726 8.921169 9.263585 20 C 7.392169 5.369039 5.284861 4.934026 5.478673 21 C 8.379514 6.411756 6.530172 6.146774 6.769548 22 C 9.260319 7.492326 7.597170 7.345129 7.885388 23 C 9.265059 7.684524 7.632055 7.544232 7.934378 24 C 8.381280 6.840533 6.600793 6.599561 6.872629 25 C 7.403692 5.641579 5.345195 5.237461 5.562327 26 C 3.317126 2.518118 1.524993 2.537911 2.998429 27 C 3.741869 3.586785 2.534301 3.622928 3.665009 28 C 4.408532 4.728596 3.809564 4.770506 4.656852 29 C 4.714795 5.088783 4.354173 5.125964 5.095357 30 C 4.378862 4.399513 3.851638 4.424460 4.636263 31 C 3.683397 3.113873 2.564737 3.127736 3.616362 32 H 3.131471 4.458967 5.220928 6.634595 7.640524 33 H 1.081069 2.860236 3.594263 4.874959 5.921362 34 H 4.394269 2.661276 1.923745 2.476277 3.072549 35 H 4.912055 2.737923 2.169051 1.093480 2.154570 36 H 8.130978 5.747376 5.877874 4.951785 5.672246 37 H 8.619814 6.563988 6.821782 6.313129 7.047505 38 H 10.096197 8.353201 8.558811 8.276124 8.864128 39 H 8.632706 7.298006 6.942254 7.075432 7.214479 40 H 6.856691 5.154878 4.629051 4.613513 4.790579 41 H 4.029711 3.826517 2.725396 3.862850 3.818089 42 H 5.547658 6.136989 5.438046 6.176697 6.058997 43 H 5.024647 5.080452 4.701003 5.099555 5.348802 44 H 2.722209 1.091211 2.189402 2.814673 4.226146 45 H 3.301000 1.091335 2.177555 2.731169 4.177298 46 H 6.082127 4.225621 2.786890 2.169896 1.092406 47 H 6.849152 4.711693 3.515118 2.171809 1.093040 48 H 5.881384 4.241643 2.830941 2.174930 1.092708 16 17 18 19 20 16 C 0.000000 17 C 2.433321 0.000000 18 C 2.229695 1.371871 0.000000 19 C 7.740755 6.611450 5.699880 0.000000 20 C 3.597256 2.535839 1.469538 4.230436 0.000000 21 C 4.722833 3.029002 2.502970 3.717951 1.403073 22 C 5.979350 4.406670 3.774515 2.452439 2.424829 23 C 6.327856 5.207201 4.270654 1.429236 2.801202 24 C 5.545033 4.944350 3.764556 2.452854 2.425106 25 C 4.161399 3.763889 2.486768 3.718974 1.402459 26 C 3.865336 6.248181 5.757879 10.295887 6.765830 27 C 4.872881 7.237980 6.553767 10.527724 7.370427 28 C 6.127708 8.531068 7.906742 11.862531 8.750320 29 C 6.579260 8.992339 8.555218 12.914393 9.549921 30 C 5.874878 8.222856 7.968385 12.735883 9.099139 31 C 4.533498 6.861070 6.616160 11.495570 7.771084 32 H 6.766648 7.938108 7.054414 8.902582 7.150093 33 H 5.732909 7.627695 7.224650 11.299219 8.088717 34 H 2.431060 4.181524 3.166408 7.104314 3.778837 35 H 2.119283 4.263773 4.332874 9.803785 5.702936 36 H 3.492116 1.080562 2.215686 6.607516 2.940390 37 H 4.829222 2.742003 2.729826 4.583340 2.163138 38 H 6.866916 5.070017 4.648529 2.674750 3.408171 39 H 6.187048 5.883378 4.634019 2.675892 3.408471 40 H 3.783199 4.034599 2.687246 4.593216 2.152228 41 H 4.889327 7.133892 6.273797 9.762185 6.903706 42 H 7.643479 10.059036 9.631592 13.931790 10.620130 43 H 6.520707 8.784629 8.671308 13.631088 9.876853 44 H 3.383730 5.143337 5.012089 9.889192 6.133646 45 H 2.554147 3.924899 3.538972 8.136073 4.485798 46 H 2.767143 4.797974 4.189081 8.574516 5.085191 47 H 2.690778 4.482559 4.395140 9.433944 5.581217 48 H 3.436310 5.707169 5.403769 10.242327 6.526815 21 22 23 24 25 21 C 0.000000 22 C 1.385203 0.000000 23 C 2.411816 1.402741 0.000000 24 C 2.790073 2.427805 1.401745 0.000000 25 C 2.415414 2.790015 2.411793 1.386223 0.000000 26 C 8.038721 9.080459 9.035664 7.927221 6.716365 27 C 8.702548 9.610734 9.366150 8.144269 7.059312 28 C 10.085843 10.994178 10.725084 9.481172 8.420623 29 C 10.849314 11.857327 11.714447 10.524964 9.383023 30 C 10.333168 11.441175 11.461186 10.366236 9.135290 31 C 8.979337 10.111187 10.192694 9.150215 7.887607 32 H 7.922818 8.373476 8.107620 7.346543 6.837431 33 H 9.103574 10.068855 10.130467 9.229305 8.171935 34 H 5.108975 6.003745 5.850935 4.734175 3.541314 35 H 6.804339 8.074435 8.403728 7.546529 6.171362 36 H 2.932343 4.252799 5.275536 5.288169 4.291233 37 H 1.085076 2.133078 3.389864 3.874911 3.403885 38 H 2.147335 1.084662 2.159171 3.410174 3.874649 39 H 3.874843 3.410468 2.158383 1.084778 2.148391 40 H 3.397309 3.874183 3.395171 2.143039 1.084191 41 H 8.253295 9.046864 8.671145 7.397518 6.413861 42 H 11.926518 12.923492 12.751659 11.541532 10.421492 43 H 11.064684 12.224892 12.327788 11.278516 10.014881 44 H 7.098119 8.256971 8.570629 7.793871 6.557330 45 H 5.426017 6.527693 6.827932 6.109299 4.918564 46 H 6.442094 7.429285 7.308235 6.150787 4.920439 47 H 6.779016 7.935141 8.090052 7.124719 5.812750 48 H 7.832578 8.935468 8.935622 7.822569 6.540389 26 27 28 29 30 26 C 0.000000 27 C 1.395910 0.000000 28 C 2.410304 1.386701 0.000000 29 C 2.829280 2.430473 1.386428 0.000000 30 C 2.445868 2.787276 2.383030 1.391386 0.000000 31 C 1.396727 2.380961 2.724299 2.396730 1.385629 32 H 5.638296 5.629439 6.454831 7.218845 7.226508 33 H 3.163228 3.683926 4.097647 4.094842 3.621584 34 H 3.196218 3.611383 4.996521 5.879397 5.636228 35 H 2.765113 4.043005 5.001112 5.058357 4.105298 36 H 7.302317 8.314190 9.602142 10.032831 9.218692 37 H 8.341812 9.146923 10.517392 11.167290 10.526692 38 H 10.058680 10.634548 12.020289 12.854105 12.391851 39 H 8.150250 8.182480 9.464979 10.601090 10.584238 40 H 5.897462 6.123888 7.462342 8.473561 8.317769 41 H 2.147496 1.082750 2.148322 3.405875 3.869937 42 H 3.913246 3.406977 2.148860 1.084163 2.164793 43 H 3.413056 3.871190 3.380956 2.164689 1.084449 44 H 2.742013 3.991973 4.931934 4.989355 4.054718 45 H 3.462761 4.491335 5.717433 6.141307 5.436163 46 H 3.324127 3.653949 4.733631 5.438515 5.221745 47 H 4.007962 4.727077 5.638551 5.958997 5.404777 48 H 2.666614 3.192119 3.927453 4.234299 3.845796 31 32 33 34 35 31 C 0.000000 32 H 6.485889 0.000000 33 H 3.118419 4.162490 0.000000 34 H 4.435591 5.020106 4.971525 0.000000 35 H 2.833864 7.123858 4.783827 3.479599 0.000000 36 H 7.858932 8.741177 8.550653 5.223977 5.207010 37 H 9.149369 8.377517 9.278957 5.637166 6.817713 38 H 11.045746 9.127333 10.908444 7.027147 8.943019 39 H 9.445597 7.402160 9.505388 5.022510 8.084622 40 H 7.129632 6.475841 7.585934 2.757315 5.630154 41 H 3.369531 5.288588 4.240757 3.171405 4.523045 42 H 3.390734 8.002113 4.862006 6.933425 6.065334 43 H 2.136356 8.015618 4.126202 6.557514 4.577489 44 H 2.809095 5.155180 2.682108 3.643059 2.561367 45 H 4.107627 4.597730 3.789305 2.556659 3.021117 46 H 4.247832 7.419811 6.259198 2.651606 3.062893 47 H 4.427760 8.597277 6.840034 3.881779 2.513497 48 H 3.064318 7.889442 5.744994 3.746691 2.475770 36 37 38 39 40 36 H 0.000000 37 H 2.312863 0.000000 38 H 4.712842 2.457188 0.000000 39 H 6.302141 4.959648 4.305822 0.000000 40 H 4.763132 4.300683 4.958827 2.472909 0.000000 41 H 8.210928 8.808444 10.092390 7.334071 5.433692 42 H 11.095616 12.250399 13.925614 11.576170 9.491737 43 H 9.731316 11.175119 13.144405 11.548651 9.238895 44 H 6.034512 7.109559 9.064489 8.308921 6.115122 45 H 4.830501 5.527240 7.346046 6.681089 4.607096 46 H 5.808962 6.878072 8.454566 6.377230 4.041250 47 H 5.372684 6.965341 8.864405 7.543125 5.155861 48 H 6.703278 8.112588 9.924790 8.087702 5.702733 41 42 43 44 45 41 H 0.000000 42 H 4.291289 0.000000 43 H 4.953930 2.522942 0.000000 44 H 4.477062 5.989581 4.533645 0.000000 45 H 4.567111 7.200578 6.087146 1.772236 0.000000 46 H 3.494829 6.393027 6.056471 4.767278 4.408128 47 H 4.896581 6.872468 5.984036 4.909724 4.823196 48 H 3.556774 5.130745 4.542090 4.415797 4.737550 46 47 48 46 H 0.000000 47 H 1.775401 0.000000 48 H 1.774650 1.771091 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2295882 0.0722157 0.0655256 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2351451410 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-53453.chk" B after Tr= -0.000023 -0.000006 0.000010 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40649283. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 708. Iteration 1 A*A^-1 deviation from orthogonality is 3.21D-15 for 2752 2735. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 2094. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 3109 757. Error on total polarization charges = 0.00935 SCF Done: E(RAPF) = -1794.20712089 A.U. after 4 cycles NFock= 4 Conv=0.44D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000078 0.000000236 0.000000045 2 9 0.000000268 0.000000795 0.000000464 3 9 -0.000000032 0.000000711 0.000000079 4 8 -0.000000008 0.000000061 -0.000000236 5 7 0.000000310 0.000000150 0.000000312 6 7 0.000000518 -0.000000451 0.000000545 7 7 0.000000280 -0.000000161 0.000000562 8 7 -0.000000196 -0.000000032 -0.000000188 9 7 -0.000000483 -0.000001638 -0.000000901 10 6 0.000000474 -0.000000506 0.000000529 11 6 0.000000571 0.000000086 0.000000677 12 6 0.000000318 -0.000000005 0.000000298 13 6 0.000000139 0.000000445 0.000000153 14 6 -0.000000022 0.000000296 0.000000019 15 6 -0.000000260 0.000000611 -0.000000175 16 6 -0.000000062 0.000000183 -0.000000115 17 6 -0.000000059 -0.000000043 -0.000000273 18 6 -0.000000145 -0.000000352 -0.000000007 19 6 -0.000000274 -0.000001476 -0.000000655 20 6 -0.000000217 -0.000000515 -0.000000397 21 6 -0.000000177 -0.000000734 -0.000000499 22 6 -0.000000211 -0.000001035 -0.000000539 23 6 -0.000000427 -0.000001079 -0.000000619 24 6 -0.000000449 -0.000000870 -0.000000728 25 6 -0.000000299 -0.000000654 -0.000000426 26 6 0.000000148 0.000000509 0.000000212 27 6 0.000000082 0.000000477 0.000000076 28 6 -0.000000018 0.000000718 0.000000230 29 6 0.000000204 0.000000979 0.000000324 30 6 0.000000220 0.000000992 0.000000444 31 6 0.000000056 0.000000829 0.000000347 32 1 0.000000521 -0.000000623 0.000000519 33 1 0.000000581 0.000000259 0.000000791 34 1 -0.000000126 -0.000000124 0.000000093 35 1 0.000000028 0.000000650 0.000000133 36 1 -0.000000091 -0.000000221 -0.000000152 37 1 -0.000000121 -0.000000685 -0.000000261 38 1 -0.000000214 -0.000001204 -0.000000489 39 1 -0.000000417 -0.000000992 -0.000000700 40 1 -0.000000321 -0.000000482 -0.000000497 41 1 -0.000000085 0.000000338 -0.000000011 42 1 0.000000158 0.000001130 0.000000418 43 1 0.000000271 0.000001185 0.000000582 44 1 0.000000334 0.000000298 0.000000448 45 1 0.000000209 -0.000000001 0.000000364 46 1 -0.000000327 0.000000463 -0.000000342 47 1 -0.000000336 0.000000686 -0.000000297 48 1 -0.000000232 0.000000798 -0.000000159 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001638 RMS 0.000000500 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000237 RMS 0.000000045 Search for a local minimum. Step number 92 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 92 DE= 3.41D-11 DEPred=-1.47D-11 R=-2.32D+00 Trust test=-2.32D+00 RLast= 9.41D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 0 -1 -1 0 -1 -1 0 0 ITU= -1 0 -1 0 0 -1 -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 ITU= 0 0 -1 -1 0 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 ITU= 0 -1 -1 0 0 0 -1 0 0 -1 0 0 0 0 0 0 0 0 0 1 ITU= 0 0 1 1 -1 1 -1 1 -1 -1 1 0 Eigenvalues --- 0.00214 0.00266 0.00299 0.00394 0.00484 Eigenvalues --- 0.00810 0.00946 0.01277 0.01452 0.01638 Eigenvalues --- 0.01795 0.01928 0.02048 0.02067 0.02080 Eigenvalues --- 0.02129 0.02143 0.02154 0.02175 0.02186 Eigenvalues --- 0.02195 0.02202 0.02213 0.02229 0.02234 Eigenvalues --- 0.02255 0.02263 0.02284 0.02301 0.02412 Eigenvalues --- 0.02471 0.02496 0.03118 0.04591 0.04690 Eigenvalues --- 0.04893 0.05099 0.05488 0.05560 0.05583 Eigenvalues --- 0.05797 0.06077 0.06147 0.06630 0.07281 Eigenvalues --- 0.07395 0.08475 0.08617 0.09892 0.12588 Eigenvalues --- 0.15102 0.15499 0.15778 0.15938 0.15951 Eigenvalues --- 0.15995 0.16001 0.16002 0.16011 0.16017 Eigenvalues --- 0.16024 0.16115 0.16176 0.16925 0.18585 Eigenvalues --- 0.19132 0.19285 0.20739 0.21975 0.22050 Eigenvalues --- 0.22261 0.22822 0.22999 0.23363 0.23739 Eigenvalues --- 0.23967 0.24509 0.24684 0.24842 0.24968 Eigenvalues --- 0.25076 0.25167 0.25812 0.26356 0.26557 Eigenvalues --- 0.27201 0.28475 0.29394 0.29842 0.30986 Eigenvalues --- 0.32141 0.33552 0.34446 0.34495 0.34530 Eigenvalues --- 0.34654 0.34684 0.34815 0.34955 0.35350 Eigenvalues --- 0.35415 0.35438 0.35463 0.35495 0.35566 Eigenvalues --- 0.35687 0.35976 0.36053 0.36476 0.36998 Eigenvalues --- 0.39459 0.40869 0.41240 0.42032 0.42333 Eigenvalues --- 0.42885 0.44127 0.45338 0.45616 0.46507 Eigenvalues --- 0.46755 0.46823 0.47154 0.47320 0.47542 Eigenvalues --- 0.47927 0.48383 0.49105 0.51320 0.51449 Eigenvalues --- 0.52537 0.53738 0.54059 0.56145 0.59228 Eigenvalues --- 0.64595 0.67628 1.26519 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 92 91 90 89 88 87 86 85 84 83 RFO step: Lambda=-3.10171631D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.13667860D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002564 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28399 0.00000 0.00000 0.00000 0.00000 3.28399 R2 3.24078 -0.00000 0.00000 0.00000 0.00000 3.24078 R3 2.56039 -0.00000 0.00000 0.00000 0.00000 2.56040 R4 2.54003 -0.00000 0.00000 0.00000 0.00000 2.54003 R5 2.65202 0.00000 0.00000 0.00000 0.00000 2.65202 R6 1.84701 0.00000 0.00000 0.00000 0.00000 1.84701 R7 2.55187 0.00000 0.00000 0.00000 0.00000 2.55187 R8 2.54375 -0.00000 0.00000 -0.00000 -0.00000 2.54375 R9 2.73198 -0.00000 0.00000 -0.00000 -0.00000 2.73198 R10 2.49770 -0.00000 0.00000 -0.00000 -0.00000 2.49770 R11 2.56659 0.00000 0.00000 0.00000 0.00000 2.56659 R12 2.49786 -0.00000 0.00000 -0.00000 -0.00000 2.49785 R13 2.46561 -0.00000 0.00000 -0.00000 -0.00000 2.46561 R14 2.60519 0.00000 0.00000 -0.00000 -0.00000 2.60519 R15 2.19787 -0.00000 0.00000 -0.00000 -0.00000 2.19787 R16 2.04441 0.00000 0.00000 0.00000 0.00000 2.04441 R17 2.04293 -0.00000 0.00000 -0.00000 -0.00000 2.04293 R18 2.93706 -0.00000 0.00000 -0.00000 -0.00000 2.93706 R19 2.06209 0.00000 0.00000 0.00000 0.00000 2.06209 R20 2.06233 0.00000 0.00000 0.00000 0.00000 2.06233 R21 2.95973 0.00000 0.00000 0.00000 0.00000 2.95973 R22 2.88182 0.00000 0.00000 -0.00000 -0.00000 2.88182 R23 2.89967 -0.00000 0.00000 -0.00000 -0.00000 2.89967 R24 2.84265 0.00000 0.00000 -0.00000 -0.00000 2.84265 R25 2.06638 0.00000 0.00000 0.00000 0.00000 2.06638 R26 2.06435 -0.00000 0.00000 -0.00000 -0.00000 2.06435 R27 2.06555 0.00000 0.00000 0.00000 0.00000 2.06555 R28 2.06492 0.00000 0.00000 0.00000 0.00000 2.06492 R29 2.59246 -0.00000 0.00000 -0.00000 -0.00000 2.59246 R30 2.04197 0.00000 0.00000 0.00000 0.00000 2.04197 R31 2.77702 -0.00000 0.00000 -0.00000 -0.00000 2.77702 R32 2.70086 0.00000 0.00000 0.00000 0.00000 2.70086 R33 2.65142 -0.00000 0.00000 -0.00000 -0.00000 2.65142 R34 2.65026 -0.00000 0.00000 -0.00000 -0.00000 2.65026 R35 2.61765 0.00000 0.00000 0.00000 0.00000 2.61765 R36 2.05050 0.00000 0.00000 0.00000 0.00000 2.05050 R37 2.65080 -0.00000 0.00000 -0.00000 -0.00000 2.65080 R38 2.04971 0.00000 0.00000 0.00000 0.00000 2.04971 R39 2.64891 0.00000 0.00000 0.00000 0.00000 2.64891 R40 2.61958 -0.00000 0.00000 -0.00000 -0.00000 2.61958 R41 2.04993 0.00000 0.00000 0.00000 0.00000 2.04993 R42 2.04882 0.00000 0.00000 0.00000 0.00000 2.04882 R43 2.63789 0.00000 0.00000 0.00000 0.00000 2.63789 R44 2.63943 0.00000 0.00000 0.00000 0.00000 2.63943 R45 2.62049 -0.00000 0.00000 -0.00000 -0.00000 2.62049 R46 2.04610 -0.00000 0.00000 -0.00000 -0.00000 2.04610 R47 2.61997 -0.00000 0.00000 0.00000 0.00000 2.61997 R48 2.62934 0.00000 0.00000 -0.00000 -0.00000 2.62934 R49 2.04877 -0.00000 0.00000 -0.00000 -0.00000 2.04877 R50 2.61846 0.00000 0.00000 0.00000 0.00000 2.61846 R51 2.04931 0.00000 0.00000 0.00000 0.00000 2.04931 A1 1.56409 -0.00000 0.00000 -0.00000 -0.00000 1.56409 A2 1.85758 -0.00000 0.00000 0.00000 0.00000 1.85758 A3 1.91338 0.00000 0.00000 0.00000 0.00000 1.91338 A4 2.11061 0.00000 0.00000 0.00000 0.00000 2.11061 A5 2.25878 -0.00000 0.00000 -0.00000 -0.00000 2.25878 A6 1.78734 -0.00000 0.00000 -0.00000 -0.00000 1.78733 A7 1.78476 0.00000 0.00000 0.00000 0.00000 1.78476 A8 1.96107 0.00000 0.00000 -0.00000 -0.00000 1.96107 A9 2.01072 -0.00000 0.00000 0.00000 0.00000 2.01072 A10 2.12132 0.00000 0.00000 0.00000 0.00000 2.12132 A11 2.15113 -0.00000 0.00000 -0.00000 -0.00000 2.15113 A12 1.92858 0.00000 0.00000 0.00000 0.00000 1.92858 A13 2.14607 -0.00000 0.00000 -0.00000 -0.00000 2.14607 A14 2.20848 -0.00000 0.00000 -0.00000 -0.00000 2.20848 A15 1.96939 0.00000 0.00000 0.00000 0.00000 1.96939 A16 1.89858 -0.00000 0.00000 -0.00000 -0.00000 1.89858 A17 1.85784 -0.00000 0.00000 0.00000 0.00000 1.85784 A18 1.92835 -0.00000 0.00000 -0.00000 -0.00000 1.92835 A19 1.91199 -0.00000 0.00000 0.00000 0.00000 1.91199 A20 1.89515 0.00000 0.00000 -0.00000 -0.00000 1.89515 A21 1.91794 0.00000 0.00000 0.00000 0.00000 1.91794 A22 1.92584 0.00000 0.00000 -0.00000 -0.00000 1.92584 A23 1.87165 -0.00000 0.00000 0.00000 0.00000 1.87165 A24 1.90700 -0.00000 0.00000 -0.00000 -0.00000 1.90699 A25 1.91502 0.00000 0.00000 -0.00000 -0.00000 1.91502 A26 1.92623 0.00000 0.00000 0.00000 0.00000 1.92623 A27 1.94689 0.00000 0.00000 -0.00000 -0.00000 1.94689 A28 1.92833 -0.00000 0.00000 -0.00000 -0.00000 1.92833 A29 1.88421 -0.00000 0.00000 0.00000 0.00000 1.88421 A30 1.91082 0.00000 0.00000 0.00000 0.00000 1.91082 A31 1.90224 0.00000 0.00000 0.00000 0.00000 1.90224 A32 1.89015 -0.00000 0.00000 0.00000 0.00000 1.89015 A33 1.92431 -0.00000 0.00000 0.00000 0.00000 1.92431 A34 1.92629 0.00000 0.00000 0.00000 0.00000 1.92629 A35 1.93096 -0.00000 0.00000 -0.00000 -0.00000 1.93095 A36 1.89643 0.00000 0.00000 0.00000 0.00000 1.89643 A37 1.89567 0.00000 0.00000 -0.00000 -0.00000 1.89567 A38 1.88930 -0.00000 0.00000 0.00000 0.00000 1.88930 A39 1.98177 -0.00000 0.00000 -0.00000 -0.00000 1.98177 A40 2.14274 0.00000 0.00000 0.00000 0.00000 2.14274 A41 2.15838 0.00000 0.00000 -0.00000 -0.00000 2.15838 A42 1.92822 0.00000 0.00000 -0.00000 -0.00000 1.92822 A43 2.10590 0.00000 0.00000 0.00000 0.00000 2.10590 A44 2.24879 -0.00000 0.00000 -0.00000 -0.00000 2.24879 A45 1.98955 -0.00000 0.00000 0.00000 0.00000 1.98955 A46 2.08861 -0.00000 0.00000 -0.00000 -0.00000 2.08860 A47 2.20493 0.00000 0.00000 -0.00000 -0.00000 2.20493 A48 2.11548 -0.00000 0.00000 -0.00000 -0.00000 2.11548 A49 2.09345 0.00000 0.00000 -0.00000 -0.00000 2.09345 A50 2.07426 0.00000 0.00000 0.00000 0.00000 2.07426 A51 2.10897 -0.00000 0.00000 -0.00000 -0.00000 2.10897 A52 2.09847 0.00000 0.00000 -0.00000 -0.00000 2.09847 A53 2.07560 -0.00000 0.00000 0.00000 0.00000 2.07560 A54 2.09063 -0.00000 0.00000 -0.00000 -0.00000 2.09063 A55 2.09951 0.00000 0.00000 0.00000 0.00000 2.09951 A56 2.09301 -0.00000 0.00000 -0.00000 -0.00000 2.09301 A57 2.09417 0.00000 0.00000 0.00000 0.00000 2.09417 A58 2.09597 0.00000 0.00000 -0.00000 -0.00000 2.09597 A59 2.09304 -0.00000 0.00000 0.00000 0.00000 2.09304 A60 2.09057 0.00000 0.00000 -0.00000 -0.00000 2.09057 A61 2.09303 -0.00000 0.00000 -0.00000 -0.00000 2.09303 A62 2.09958 0.00000 0.00000 0.00000 0.00000 2.09958 A63 2.10886 -0.00000 0.00000 -0.00000 -0.00000 2.10886 A64 2.08274 0.00000 0.00000 -0.00000 -0.00000 2.08274 A65 2.09156 -0.00000 0.00000 0.00000 0.00000 2.09156 A66 2.09976 0.00000 0.00000 0.00000 0.00000 2.09976 A67 2.14152 -0.00000 0.00000 -0.00000 -0.00000 2.14152 A68 2.04182 -0.00000 0.00000 -0.00000 -0.00000 2.04182 A69 2.09510 -0.00000 0.00000 -0.00000 -0.00000 2.09510 A70 2.08655 -0.00000 0.00000 0.00000 0.00000 2.08655 A71 2.10154 0.00000 0.00000 -0.00000 -0.00000 2.10154 A72 2.07013 0.00000 0.00000 0.00000 0.00000 2.07013 A73 2.07623 -0.00000 0.00000 -0.00000 -0.00000 2.07623 A74 2.13682 0.00000 0.00000 0.00000 0.00000 2.13682 A75 2.06226 -0.00000 0.00000 -0.00000 -0.00000 2.06226 A76 2.10090 -0.00000 0.00000 -0.00000 -0.00000 2.10090 A77 2.12003 0.00000 0.00000 0.00000 0.00000 2.12003 A78 2.08259 0.00000 0.00000 -0.00000 -0.00000 2.08259 A79 2.11945 0.00000 0.00000 0.00000 0.00000 2.11945 A80 2.08114 -0.00000 0.00000 -0.00000 -0.00000 2.08114 A81 2.08334 0.00000 0.00000 0.00000 0.00000 2.08334 A82 2.05206 0.00000 0.00000 -0.00000 -0.00000 2.05206 A83 2.14778 -0.00000 0.00000 0.00000 0.00000 2.14778 A84 3.14103 0.00000 0.00000 0.00000 0.00000 3.14103 A85 3.14245 0.00000 0.00000 0.00000 0.00000 3.14245 D1 0.00082 0.00000 0.00000 0.00000 0.00000 0.00082 D2 3.11686 0.00000 0.00000 0.00000 0.00000 3.11687 D3 0.00676 -0.00000 0.00000 -0.00000 -0.00000 0.00676 D4 -3.11186 -0.00000 0.00000 0.00000 0.00000 -3.11186 D5 1.27053 -0.00000 0.00000 -0.00000 -0.00000 1.27053 D6 -0.83348 0.00000 0.00000 -0.00000 -0.00000 -0.83348 D7 -2.93207 -0.00000 0.00000 -0.00000 -0.00000 -2.93207 D8 0.00187 -0.00000 0.00000 -0.00000 -0.00000 0.00187 D9 3.11518 -0.00000 0.00000 0.00000 0.00000 3.11518 D10 -0.00285 -0.00000 0.00000 0.00000 0.00000 -0.00285 D11 -3.13384 0.00000 0.00000 0.00000 0.00000 -3.13384 D12 -3.11304 -0.00000 0.00000 -0.00000 -0.00000 -3.11304 D13 0.03915 0.00000 0.00000 -0.00000 -0.00000 0.03915 D14 -1.56343 0.00000 0.00000 0.00002 0.00002 -1.56341 D15 2.57339 0.00000 0.00000 0.00002 0.00002 2.57341 D16 0.53430 0.00000 0.00000 0.00002 0.00002 0.53432 D17 1.54369 0.00000 0.00000 0.00002 0.00002 1.54371 D18 -0.60269 0.00000 0.00000 0.00002 0.00002 -0.60266 D19 -2.64178 0.00000 0.00000 0.00002 0.00002 -2.64175 D20 -0.00034 0.00000 0.00000 0.00000 0.00000 -0.00034 D21 3.13368 -0.00000 0.00000 0.00000 0.00000 3.13368 D22 -0.00129 -0.00000 0.00000 -0.00000 -0.00000 -0.00129 D23 -3.13516 0.00000 0.00000 0.00000 0.00000 -3.13516 D24 0.00243 0.00000 0.00000 -0.00000 -0.00000 0.00243 D25 3.13295 -0.00000 0.00000 0.00000 0.00000 3.13295 D26 -0.00822 -0.00000 0.00000 -0.00000 -0.00000 -0.00822 D27 -3.12400 -0.00000 0.00000 -0.00000 -0.00000 -3.12400 D28 0.01375 -0.00000 0.00000 0.00000 0.00000 0.01375 D29 3.14111 0.00000 0.00000 -0.00000 -0.00000 3.14111 D30 0.92106 0.00000 0.00000 0.00001 0.00001 0.92107 D31 3.03642 0.00000 0.00000 0.00001 0.00001 3.03643 D32 -1.13276 0.00000 0.00000 0.00001 0.00001 -1.13276 D33 3.05077 0.00000 0.00000 0.00001 0.00001 3.05077 D34 -1.11706 0.00000 0.00000 0.00001 0.00001 -1.11706 D35 0.99694 -0.00000 0.00000 0.00001 0.00001 0.99694 D36 -1.14530 0.00000 0.00000 0.00001 0.00001 -1.14529 D37 0.97006 -0.00000 0.00000 0.00001 0.00001 0.97006 D38 3.08406 -0.00000 0.00000 0.00000 0.00000 3.08407 D39 -1.05489 -0.00000 0.00000 0.00000 0.00000 -1.05488 D40 1.07487 0.00000 0.00000 0.00000 0.00000 1.07487 D41 3.13880 -0.00000 0.00000 0.00000 0.00000 3.13880 D42 3.11775 0.00000 0.00000 0.00000 0.00000 3.11775 D43 -1.03568 0.00000 0.00000 0.00000 0.00000 -1.03568 D44 1.02825 -0.00000 0.00000 0.00000 0.00000 1.02825 D45 1.01057 0.00000 0.00000 0.00000 0.00000 1.01058 D46 3.14032 0.00000 0.00000 0.00000 0.00000 3.14033 D47 -1.07893 0.00000 0.00000 0.00000 0.00000 -1.07892 D48 -0.01249 -0.00000 0.00000 -0.00000 -0.00000 -0.01249 D49 -3.14007 -0.00000 0.00000 -0.00000 -0.00000 -3.14008 D50 2.06998 0.00000 0.00000 -0.00000 -0.00000 2.06998 D51 -1.05761 0.00000 0.00000 -0.00000 -0.00000 -1.05761 D52 -2.11083 -0.00000 0.00000 -0.00000 -0.00000 -2.11083 D53 1.04477 -0.00000 0.00000 -0.00000 -0.00000 1.04477 D54 1.00718 0.00000 0.00000 0.00000 0.00000 1.00718 D55 3.10242 0.00000 0.00000 0.00000 0.00000 3.10242 D56 -1.09013 0.00000 0.00000 0.00000 0.00000 -1.09013 D57 -1.13264 -0.00000 0.00000 0.00000 0.00000 -1.13264 D58 0.96261 -0.00000 0.00000 0.00000 0.00000 0.96261 D59 3.05324 0.00000 0.00000 0.00000 0.00000 3.05324 D60 3.08600 -0.00000 0.00000 0.00000 0.00000 3.08600 D61 -1.10194 -0.00000 0.00000 0.00000 0.00000 -1.10194 D62 0.98869 -0.00000 0.00000 0.00000 0.00000 0.98869 D63 2.36178 -0.00000 0.00000 -0.00001 -0.00001 2.36177 D64 -0.80795 -0.00000 0.00000 -0.00001 -0.00001 -0.80796 D65 -1.77057 -0.00000 0.00000 -0.00001 -0.00001 -1.77058 D66 1.34288 -0.00000 0.00000 -0.00001 -0.00001 1.34288 D67 0.30148 -0.00000 0.00000 -0.00001 -0.00001 0.30148 D68 -2.86825 0.00000 0.00000 -0.00000 -0.00000 -2.86825 D69 -0.01286 0.00000 0.00000 0.00000 0.00000 -0.01286 D70 -3.13910 0.00000 0.00000 0.00000 0.00000 -3.13910 D71 3.10336 -0.00000 0.00000 -0.00000 -0.00000 3.10336 D72 -0.02288 -0.00000 0.00000 -0.00000 -0.00000 -0.02288 D73 2.86914 -0.00000 0.00000 -0.00003 -0.00003 2.86911 D74 -0.27390 -0.00000 0.00000 -0.00003 -0.00003 -0.27393 D75 -0.28860 -0.00000 0.00000 -0.00003 -0.00003 -0.28863 D76 2.85155 -0.00000 0.00000 -0.00003 -0.00003 2.85152 D77 3.12972 0.00000 0.00000 -0.00000 -0.00000 3.12972 D78 -0.03088 -0.00000 0.00000 -0.00000 -0.00000 -0.03088 D79 -0.01044 0.00000 0.00000 -0.00000 -0.00000 -0.01044 D80 3.11215 -0.00000 0.00000 -0.00000 -0.00000 3.11214 D81 -3.13286 0.00000 0.00000 0.00000 0.00000 -3.13286 D82 0.00039 -0.00000 0.00000 0.00000 0.00000 0.00039 D83 0.00732 0.00000 0.00000 0.00000 0.00000 0.00732 D84 3.14057 -0.00000 0.00000 0.00000 0.00000 3.14057 D85 0.00632 -0.00000 0.00000 0.00000 0.00000 0.00632 D86 3.13841 -0.00000 0.00000 -0.00000 -0.00000 3.13841 D87 -3.11651 -0.00000 0.00000 0.00000 0.00000 -3.11651 D88 0.01558 0.00000 0.00000 0.00000 0.00000 0.01558 D89 3.13927 0.00000 0.00000 0.00000 0.00000 3.13927 D90 0.00104 0.00000 0.00000 0.00000 0.00000 0.00104 D91 0.00714 0.00000 0.00000 0.00000 0.00000 0.00714 D92 -3.13109 0.00000 0.00000 0.00000 0.00000 -3.13109 D93 3.14085 0.00000 0.00000 -0.00000 -0.00000 3.14085 D94 0.00279 0.00000 0.00000 0.00000 0.00000 0.00279 D95 -0.00411 0.00000 0.00000 -0.00000 -0.00000 -0.00411 D96 3.14101 0.00000 0.00000 -0.00000 -0.00000 3.14101 D97 -0.00013 -0.00000 0.00000 -0.00000 -0.00000 -0.00013 D98 -3.13335 0.00000 0.00000 -0.00000 -0.00000 -3.13335 D99 3.13792 -0.00000 0.00000 -0.00000 -0.00000 3.13792 D100 0.00470 0.00000 0.00000 -0.00000 -0.00000 0.00470 D101 -3.12829 0.00000 0.00000 -0.00000 -0.00000 -3.12829 D102 0.01275 -0.00000 0.00000 -0.00000 -0.00000 0.01275 D103 0.00008 0.00000 0.00000 -0.00000 -0.00000 0.00008 D104 3.14111 -0.00000 0.00000 -0.00000 -0.00000 3.14111 D105 -0.01083 -0.00000 0.00000 0.00000 0.00000 -0.01083 D106 3.12856 -0.00000 0.00000 0.00000 0.00000 3.12856 D107 -3.13886 -0.00000 0.00000 0.00000 0.00000 -3.13885 D108 0.00054 -0.00000 0.00000 0.00000 0.00000 0.00054 D109 3.14109 -0.00000 0.00000 -0.00000 -0.00000 3.14109 D110 -0.00063 -0.00000 0.00000 0.00000 0.00000 -0.00063 D111 0.00006 0.00000 0.00000 -0.00000 -0.00000 0.00006 D112 3.14153 0.00000 0.00000 -0.00000 -0.00000 3.14153 D113 -3.14116 -0.00000 0.00000 0.00000 0.00000 -3.14116 D114 0.00016 0.00000 0.00000 0.00000 0.00000 0.00016 D115 0.00055 -0.00000 0.00000 0.00000 0.00000 0.00055 D116 -3.14131 -0.00000 0.00000 0.00000 0.00000 -3.14131 D117 0.00006 0.00000 0.00000 0.00000 0.00000 0.00006 D118 -3.14080 0.00000 0.00000 0.00000 0.00000 -3.14080 D119 -3.14126 0.00000 0.00000 -0.00000 -0.00000 -3.14126 D120 0.00106 0.00000 0.00000 -0.00000 -0.00000 0.00106 D121 3.13882 -0.00000 0.00000 -0.00000 -0.00000 3.13882 D122 -0.00061 -0.00000 0.00000 -0.00000 -0.00000 -0.00061 D123 -0.00349 -0.00000 0.00000 -0.00000 -0.00000 -0.00349 D124 3.14026 0.00000 0.00000 -0.00000 -0.00000 3.14026 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000152 0.000006 NO RMS Displacement 0.000026 0.000004 NO Predicted change in Energy=-1.292661D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965002 7.977808 6.696178 2 9 0 -2.000554 10.814030 2.790447 3 9 0 2.384596 9.355882 -0.047431 4 8 0 1.084290 8.430108 4.473324 5 7 0 1.112229 11.209735 5.093613 6 7 0 2.117112 10.937280 5.953579 7 7 0 2.694582 12.634690 4.573023 8 7 0 -0.488042 7.380426 6.491698 9 7 0 3.764716 4.202454 11.976112 10 6 0 3.038849 11.816511 5.600993 11 6 0 1.474403 12.219259 4.280183 12 6 0 -0.110569 10.438698 5.111384 13 6 0 -0.053996 9.196425 4.179093 14 6 0 -1.351648 8.342113 4.377330 15 6 0 -1.365898 7.116374 3.454368 16 6 0 -1.473548 7.894169 5.808170 17 6 0 -2.183207 7.277924 8.052647 18 6 0 -0.863213 7.031636 7.771602 19 6 0 2.980862 4.684894 11.265098 20 6 0 0.124511 6.436283 8.682369 21 6 0 -0.109831 6.366586 10.063977 22 6 0 0.820470 5.791122 10.913783 23 6 0 2.016708 5.277014 10.391876 24 6 0 2.266414 5.348560 9.014408 25 6 0 1.326433 5.923408 8.173219 26 6 0 0.067777 9.647530 2.727446 27 6 0 1.184460 9.289986 1.969985 28 6 0 1.297016 9.716452 0.655300 29 6 0 0.330568 10.498861 0.042115 30 6 0 -0.788110 10.862854 0.785098 31 6 0 -0.898398 10.436317 2.098822 32 1 0 3.991812 11.872404 6.110061 33 1 0 0.826357 12.616688 3.511550 34 1 0 0.907649 7.989445 5.327673 35 1 0 -2.211409 8.975223 4.141364 36 1 0 -2.733400 7.070028 8.959114 37 1 0 -1.019813 6.781000 10.485382 38 1 0 0.631586 5.744554 11.980856 39 1 0 3.191742 4.951473 8.610882 40 1 0 1.515242 5.972312 7.106715 41 1 0 1.959312 8.679505 2.416377 42 1 0 0.452554 10.813421 -0.988215 43 1 0 -1.576569 11.472908 0.358253 44 1 0 -0.940314 11.089419 4.830621 45 1 0 -0.256495 10.114572 6.143208 46 1 0 -0.483916 6.497373 3.634080 47 1 0 -2.259243 6.513436 3.636407 48 1 0 -1.368434 7.423864 2.405819 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.922301 0.000000 3 F 8.717427 5.423033 0.000000 4 O 4.641381 4.246342 4.794276 0.000000 5 N 5.444022 3.892375 5.611241 2.848133 0.000000 6 N 5.927715 5.193820 6.211641 3.089302 1.350393 7 N 7.630545 5.341974 5.674087 4.503497 2.192111 8 N 2.556170 5.270350 7.410444 2.765482 4.379397 9 N 9.349872 12.701485 13.154016 9.019400 10.173813 10 C 7.209805 5.856597 6.195760 4.069356 2.082660 11 C 6.598125 4.033523 5.268361 3.814073 1.346097 12 C 4.088440 3.016565 5.831956 2.422652 1.445700 13 C 4.036669 2.886880 4.882178 1.403391 2.499969 14 C 2.848277 3.008264 5.879265 2.439416 3.847988 15 C 3.715983 3.810019 5.598589 2.961012 5.058048 16 C 1.737811 4.232018 7.163096 2.934549 4.264952 17 C 1.714949 6.342567 9.528589 4.981528 5.922409 18 C 2.543481 6.357040 8.779958 4.077638 5.341396 19 C 8.189726 11.584495 12.253447 7.984473 9.173471 20 C 3.983259 7.641683 9.478473 4.755268 6.053148 21 C 4.700011 8.732630 10.835064 6.077783 7.046562 22 C 6.074502 9.958733 11.631948 6.965153 7.957441 23 C 6.765346 10.226371 11.213904 6.770573 8.005426 24 C 6.297209 9.317514 9.909062 5.613804 7.145498 25 C 4.981829 7.997579 8.971102 4.475645 6.121691 26 C 5.266550 2.375434 3.626658 2.358708 3.021609 27 C 6.424697 3.624940 2.348326 2.648798 3.667112 28 C 7.594727 4.078909 1.344125 4.034506 4.686435 29 C 7.841750 3.617567 2.352329 4.948076 5.160812 30 C 6.928435 2.343892 3.609727 4.798661 4.721750 31 C 5.608101 1.354903 4.068389 3.687029 3.689116 32 H 7.994289 6.931698 6.843298 4.793953 3.124786 33 H 6.784944 3.429430 5.072209 4.303370 2.136391 34 H 4.107355 4.782619 5.739361 0.977393 3.235260 35 H 2.844260 2.291429 6.230101 3.356930 4.116600 36 H 2.449201 7.253073 10.608339 6.045402 6.846031 37 H 4.424272 8.742952 11.364866 6.579639 7.295921 38 H 6.771314 10.820877 12.680474 7.986250 8.805302 39 H 7.122520 9.757407 9.747651 5.801866 7.474049 40 H 4.925762 7.377888 7.961540 3.627841 5.625442 41 H 6.561855 4.514052 2.590116 2.249199 3.779842 42 H 8.875262 4.505112 2.596590 5.992302 6.130324 43 H 7.369719 2.555279 4.509679 5.768241 5.451838 44 H 4.154730 2.315655 6.152688 3.361341 2.072818 45 H 3.493930 3.843435 6.773107 2.724635 2.043144 46 H 4.209979 4.652466 5.472929 2.626608 5.185005 47 H 3.464777 4.390635 6.573842 3.943764 5.962005 48 H 4.611188 3.469978 4.882250 3.361988 5.264100 6 7 8 9 10 6 N 0.000000 7 N 2.262876 0.000000 8 N 4.441578 6.435659 0.000000 9 N 9.183866 11.271802 7.633103 0.000000 10 C 1.321727 1.358182 5.736825 9.957052 0.000000 11 C 2.203814 1.321808 5.670652 11.346455 2.086681 12 C 2.433195 3.602927 3.376504 10.051521 3.472307 13 C 3.300467 4.419449 2.972270 10.015778 4.295619 14 C 4.609962 5.902245 2.478146 10.052634 5.731078 15 C 5.742538 6.941952 3.172653 10.365050 6.789778 16 C 4.708982 6.432064 1.304747 8.894475 5.982426 17 C 6.024096 8.037137 2.306655 7.760792 7.340249 18 C 5.238473 7.367702 1.378609 6.862937 6.544666 19 C 8.249281 10.395436 6.487260 1.163064 9.107437 20 C 5.628120 7.868434 2.462858 5.393498 6.850919 21 C 6.538035 8.792294 3.732572 4.832375 7.715834 22 C 7.264148 9.515879 4.877799 3.510128 8.333801 23 C 7.193551 9.404997 5.090138 2.592299 8.170823 24 C 6.373756 8.543824 4.252008 3.511433 7.354077 25 C 5.539936 7.737864 2.871016 4.834140 6.654124 26 C 4.033753 4.385133 4.429254 11.351390 4.667872 27 C 4.410491 4.499258 5.185515 11.517955 4.796489 28 C 5.498612 5.081128 6.535058 12.831778 5.648373 29 C 6.191071 5.538904 7.210540 13.923305 6.322351 30 C 5.929507 5.442143 6.691982 13.795940 6.224783 31 C 4.919696 4.885081 5.366957 12.576429 5.447206 32 H 2.100819 2.150900 6.355517 9.658689 1.081856 33 H 3.232641 2.148794 6.166634 12.291547 3.146614 34 H 3.247197 5.033977 1.916719 8.167367 4.388981 35 H 5.086244 6.135697 3.322265 10.948821 6.145619 36 H 6.893210 8.925595 3.350540 7.716915 8.192981 37 H 6.903058 9.111444 4.073280 5.635858 8.104712 38 H 8.093162 10.325015 5.836138 3.492077 9.130511 39 H 6.636715 8.693866 4.891990 3.494868 7.497437 40 H 5.132531 7.224799 2.524713 5.648324 6.224406 41 H 4.199315 4.564562 4.928021 10.709436 4.598694 42 H 7.139649 6.266664 8.283675 14.924781 7.149320 43 H 6.725908 6.112017 7.453351 14.709299 6.993316 44 H 3.260680 3.958117 4.089053 10.982971 4.117751 45 H 2.519289 4.186327 2.765974 9.227462 3.748317 46 H 5.644307 6.975036 2.990950 9.638830 6.676216 47 H 6.640193 7.930157 3.470088 10.544165 7.749321 48 H 6.089312 6.953962 4.179878 11.327719 6.994901 11 12 13 14 15 11 C 0.000000 12 C 2.524565 0.000000 13 C 3.388768 1.554223 0.000000 14 C 4.798777 2.544559 1.566221 0.000000 15 C 5.898196 3.919106 2.563772 1.534438 0.000000 16 C 5.452666 2.969487 2.522874 1.504266 2.481318 17 C 7.212932 4.789296 4.818569 3.915603 4.673143 18 C 6.675769 4.387631 4.271682 3.671104 4.347227 19 C 10.383887 8.973929 8.931726 8.921168 9.263580 20 C 7.392176 5.369035 5.284860 4.934025 5.478672 21 C 8.379490 6.411730 6.530158 6.146769 6.769550 22 C 9.260303 7.492305 7.597159 7.345125 7.885389 23 C 9.265077 7.684523 7.632055 7.544231 7.934374 24 C 8.381329 6.840552 6.600806 6.599562 6.872620 25 C 7.403740 5.641600 5.345209 5.237464 5.562317 26 C 3.317135 2.518118 1.524993 2.537912 2.998431 27 C 3.741888 3.586785 2.534302 3.622929 3.665011 28 C 4.408547 4.728596 3.809564 4.770507 4.656855 29 C 4.714802 5.088783 4.354173 5.125964 5.095359 30 C 4.378861 4.399514 3.851638 4.424459 4.636265 31 C 3.683395 3.113874 2.564737 3.127735 3.616364 32 H 3.131471 4.458968 5.220925 6.634596 7.640522 33 H 1.081069 2.860234 3.594278 4.874964 5.921377 34 H 4.394289 2.661276 1.923746 2.476278 3.072546 35 H 4.912051 2.737924 2.169052 1.093480 2.154570 36 H 8.130964 5.747365 5.877871 4.951786 5.672251 37 H 8.619761 6.563942 6.821756 6.313120 7.047511 38 H 10.096163 8.353169 8.558793 8.276119 8.864132 39 H 8.632782 7.298040 6.942275 7.075436 7.214466 40 H 6.856770 5.154921 4.629080 4.613519 4.790562 41 H 4.029736 3.826517 2.725396 3.862852 3.818092 42 H 5.547664 6.136989 5.438046 6.176697 6.058999 43 H 5.024640 5.080453 4.701002 5.099553 5.348804 44 H 2.722201 1.091211 2.189401 2.814668 4.226143 45 H 3.300996 1.091336 2.177555 2.731171 4.177299 46 H 6.082142 4.225620 2.786890 2.169896 1.092406 47 H 6.849159 4.711692 3.515118 2.171809 1.093040 48 H 5.881393 4.241643 2.830940 2.174930 1.092708 16 17 18 19 20 16 C 0.000000 17 C 2.433321 0.000000 18 C 2.229695 1.371871 0.000000 19 C 7.740754 6.611449 5.699879 0.000000 20 C 3.597256 2.535838 1.469538 4.230436 0.000000 21 C 4.722830 3.029005 2.502969 3.717952 1.403073 22 C 5.979348 4.406671 3.774514 2.452439 2.424829 23 C 6.327855 5.207199 4.270653 1.429236 2.801201 24 C 5.545034 4.944346 3.764555 2.452854 2.425105 25 C 4.161400 3.763885 2.486768 3.718974 1.402459 26 C 3.865336 6.248178 5.757878 10.295889 6.765829 27 C 4.872882 7.237980 6.553768 10.527728 7.370428 28 C 6.127709 8.531068 7.906743 11.862535 8.750321 29 C 6.579259 8.992338 8.555217 12.914396 9.549922 30 C 5.874876 8.222852 7.968382 12.735884 9.099138 31 C 4.533496 6.861066 6.616157 11.495571 7.771082 32 H 6.766657 7.938120 7.054432 8.902625 7.150119 33 H 5.732907 7.627677 7.224646 11.299238 8.088719 34 H 2.431061 4.181524 3.166408 7.104315 3.778837 35 H 2.119283 4.263773 4.332874 9.803785 5.702936 36 H 3.492117 1.080562 2.215685 6.607512 2.940388 37 H 4.829217 2.742010 2.729825 4.583341 2.163138 38 H 6.866912 5.070021 4.648529 2.674750 3.408171 39 H 6.187050 5.883373 4.634018 2.675891 3.408471 40 H 3.783202 4.034592 2.687245 4.593216 2.152228 41 H 4.889330 7.133894 6.273799 9.762190 6.903709 42 H 7.643478 10.059035 9.631591 13.931794 10.620130 43 H 6.520704 8.784623 8.671305 13.631089 9.876851 44 H 3.383721 5.143319 5.012078 9.889189 6.133637 45 H 2.554146 3.924889 3.538965 8.136071 4.485791 46 H 2.767143 4.797978 4.189081 8.574509 5.085189 47 H 2.690779 4.482566 4.395142 9.433938 5.581216 48 H 3.436310 5.707173 5.403769 10.242322 6.526813 21 22 23 24 25 21 C 0.000000 22 C 1.385203 0.000000 23 C 2.411816 1.402741 0.000000 24 C 2.790074 2.427806 1.401745 0.000000 25 C 2.415414 2.790016 2.411793 1.386223 0.000000 26 C 8.038708 9.080448 9.035665 7.927234 6.716379 27 C 8.702537 9.610726 9.366153 8.144283 7.059328 28 C 10.085833 10.994170 10.725087 9.481187 8.420638 29 C 10.849303 11.857317 11.714449 10.524977 9.383037 30 C 10.333154 11.441165 11.461187 10.366248 9.135302 31 C 8.979323 10.111176 10.192694 9.150226 7.887618 32 H 7.922812 8.373478 8.107659 7.346616 6.837500 33 H 9.103545 10.068835 10.130481 9.229350 8.171979 34 H 5.108964 6.003736 5.850936 4.734187 3.541330 35 H 6.804334 8.074432 8.403727 7.546532 6.171366 36 H 2.932348 4.252801 5.275532 5.288161 4.291225 37 H 1.085076 2.133079 3.389864 3.874911 3.403885 38 H 2.147336 1.084662 2.159171 3.410175 3.874649 39 H 3.874844 3.410468 2.158383 1.084778 2.148391 40 H 3.397309 3.874184 3.395172 2.143039 1.084191 41 H 8.253286 9.046857 8.671149 7.397535 6.413878 42 H 11.926507 12.923483 12.751661 11.541545 10.421505 43 H 11.064670 12.224880 12.327787 11.278527 10.014892 44 H 7.098089 8.256947 8.570624 7.793885 6.557345 45 H 5.425987 6.527668 6.827928 6.109315 4.918583 46 H 6.442098 7.429286 7.308229 6.150774 4.920426 47 H 6.779026 7.935147 8.090047 7.124704 5.812734 48 H 7.832579 8.935468 8.935617 7.822560 6.540381 26 27 28 29 30 26 C 0.000000 27 C 1.395911 0.000000 28 C 2.410304 1.386701 0.000000 29 C 2.829280 2.430473 1.386428 0.000000 30 C 2.445868 2.787276 2.383030 1.391386 0.000000 31 C 1.396727 2.380961 2.724299 2.396730 1.385629 32 H 5.638280 5.629417 6.454802 7.218816 7.226484 33 H 3.163252 3.683966 4.097689 4.094872 3.621599 34 H 3.196219 3.611384 4.996522 5.879398 5.636228 35 H 2.765112 4.043004 5.001110 5.058355 4.105295 36 H 7.302314 8.314190 9.602142 10.032829 9.218689 37 H 8.341788 9.146902 10.517371 11.167267 10.526668 38 H 10.058663 10.634533 12.020275 12.854089 12.391834 39 H 8.150272 8.182505 9.465004 10.601114 10.584260 40 H 5.897489 6.123918 7.462370 8.473587 8.317793 41 H 2.147496 1.082750 2.148322 3.405875 3.869937 42 H 3.913246 3.406977 2.148860 1.084163 2.164793 43 H 3.413056 3.871190 3.380956 2.164689 1.084449 44 H 2.742014 3.991975 4.931936 4.989358 4.054720 45 H 3.462761 4.491334 5.717432 6.141308 5.436165 46 H 3.324130 3.653954 4.733637 5.438520 5.221749 47 H 4.007964 4.727080 5.638553 5.958999 5.404779 48 H 2.666615 3.192121 3.927455 4.234302 3.845799 31 32 33 34 35 31 C 0.000000 32 H 6.485872 0.000000 33 H 3.118428 4.162490 0.000000 34 H 4.435591 5.020115 4.971548 0.000000 35 H 2.833861 7.123859 4.783822 3.479600 0.000000 36 H 7.858928 8.741189 8.550630 5.223977 5.207011 37 H 9.149343 8.377482 9.278898 5.637146 6.817704 38 H 11.045728 9.127316 10.908406 7.027133 8.943013 39 H 9.445618 7.402264 9.505460 5.022531 8.084628 40 H 7.129656 6.475940 7.586008 2.757351 5.630161 41 H 3.369531 5.288568 4.240802 3.171407 4.523045 42 H 3.390734 8.002082 4.862035 6.933426 6.065332 43 H 2.136356 8.015594 4.126205 6.557514 4.577486 44 H 2.809097 5.155182 2.682094 3.643058 2.561363 45 H 4.107629 4.597736 3.789298 2.556657 3.021123 46 H 4.247835 7.419810 6.259221 2.651602 3.062893 47 H 4.427761 8.597278 6.840044 3.881777 2.513497 48 H 3.064320 7.889433 5.745013 3.746688 2.475770 36 37 38 39 40 36 H 0.000000 37 H 2.312880 0.000000 38 H 4.712848 2.457190 0.000000 39 H 6.302131 4.959649 4.305822 0.000000 40 H 4.763120 4.300682 4.958828 2.472910 0.000000 41 H 8.210930 8.808425 10.092376 7.334099 5.433725 42 H 11.095614 12.250377 13.925598 11.576194 9.491762 43 H 9.731311 11.175094 13.144386 11.548671 9.238917 44 H 6.034494 7.109509 9.064454 8.308950 6.115157 45 H 4.830490 5.527190 7.346011 6.681119 4.607137 46 H 5.808967 6.878080 8.454571 6.377212 4.041227 47 H 5.372693 6.965360 8.864418 7.543101 5.155831 48 H 6.703283 8.112592 9.924792 8.087690 5.702720 41 42 43 44 45 41 H 0.000000 42 H 4.291289 0.000000 43 H 4.953930 2.522943 0.000000 44 H 4.477063 5.989583 4.533647 0.000000 45 H 4.567109 7.200579 6.087148 1.772236 0.000000 46 H 3.494834 6.393032 6.056474 4.767274 4.408127 47 H 4.896584 6.872470 5.984037 4.909719 4.823197 48 H 3.556774 5.130748 4.542093 4.415795 4.737552 46 47 48 46 H 0.000000 47 H 1.775401 0.000000 48 H 1.774650 1.771091 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2295883 0.0722156 0.0655257 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2348761417 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-53453.chk" B after Tr= 0.000021 0.000006 -0.000010 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40649283. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 1885. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3126 788. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 1885. Iteration 1 A^-1*A deviation from orthogonality is 2.97D-15 for 2954 2778. Error on total polarization charges = 0.00935 SCF Done: E(RAPF) = -1794.20712089 A.U. after 4 cycles NFock= 4 Conv=0.42D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000056 0.000000210 0.000000070 2 9 0.000000255 0.000000822 0.000000455 3 9 -0.000000019 0.000000690 0.000000098 4 8 -0.000000008 0.000000070 -0.000000058 5 7 0.000000302 -0.000000208 0.000000633 6 7 0.000000279 -0.000000244 0.000000354 7 7 0.000000788 -0.000000201 0.000000775 8 7 -0.000000038 -0.000000071 -0.000000254 9 7 -0.000000443 -0.000001657 -0.000000862 10 6 0.000000436 -0.000000335 0.000000410 11 6 0.000000472 0.000000009 0.000000607 12 6 0.000000337 0.000000214 0.000000325 13 6 0.000000032 0.000000237 0.000000145 14 6 -0.000000047 0.000000387 -0.000000002 15 6 -0.000000297 0.000000639 -0.000000200 16 6 -0.000000224 0.000000193 -0.000000045 17 6 -0.000000169 -0.000000085 -0.000000172 18 6 -0.000000189 -0.000000231 -0.000000216 19 6 -0.000000429 -0.000001376 -0.000000794 20 6 -0.000000200 -0.000000536 -0.000000434 21 6 -0.000000205 -0.000000790 -0.000000314 22 6 -0.000000282 -0.000001038 -0.000000489 23 6 -0.000000257 -0.000001170 -0.000000598 24 6 -0.000000329 -0.000000918 -0.000000577 25 6 -0.000000303 -0.000000575 -0.000000528 26 6 0.000000100 0.000000526 0.000000172 27 6 0.000000001 0.000000493 0.000000146 28 6 0.000000022 0.000000758 0.000000121 29 6 0.000000155 0.000000951 0.000000379 30 6 0.000000191 0.000000988 0.000000511 31 6 0.000000182 0.000000779 0.000000302 32 1 0.000000451 -0.000000645 0.000000491 33 1 0.000000486 0.000000322 0.000000668 34 1 -0.000000087 -0.000000053 -0.000000093 35 1 0.000000061 0.000000604 0.000000163 36 1 -0.000000145 -0.000000177 -0.000000204 37 1 -0.000000106 -0.000000738 -0.000000271 38 1 -0.000000236 -0.000001215 -0.000000510 39 1 -0.000000418 -0.000000957 -0.000000726 40 1 -0.000000297 -0.000000470 -0.000000476 41 1 -0.000000060 0.000000305 0.000000009 42 1 0.000000157 0.000001142 0.000000405 43 1 0.000000292 0.000001187 0.000000567 44 1 0.000000353 0.000000292 0.000000546 45 1 0.000000251 -0.000000042 0.000000271 46 1 -0.000000316 0.000000442 -0.000000334 47 1 -0.000000317 0.000000691 -0.000000304 48 1 -0.000000237 0.000000778 -0.000000164 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001657 RMS 0.000000498 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 0.000000035 Search for a local minimum. Step number 93 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 93 DE= -4.68D-11 DEPred=-1.29D-11 R= 3.62D+00 Trust test= 3.62D+00 RLast= 8.89D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 0 -1 -1 0 -1 -1 0 ITU= 0 -1 0 -1 0 0 -1 -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 -1 ITU= 0 0 0 -1 -1 0 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 ITU= 0 0 -1 -1 0 0 0 -1 0 0 -1 0 0 0 0 0 0 0 0 0 ITU= 1 0 0 1 1 -1 1 -1 1 -1 -1 1 0 Eigenvalues --- 0.00212 0.00253 0.00308 0.00390 0.00523 Eigenvalues --- 0.00802 0.00942 0.01266 0.01455 0.01637 Eigenvalues --- 0.01795 0.01928 0.02047 0.02067 0.02080 Eigenvalues --- 0.02129 0.02142 0.02153 0.02175 0.02185 Eigenvalues --- 0.02195 0.02202 0.02213 0.02229 0.02234 Eigenvalues --- 0.02255 0.02263 0.02285 0.02299 0.02411 Eigenvalues --- 0.02470 0.02495 0.03120 0.04580 0.04697 Eigenvalues --- 0.04894 0.05092 0.05491 0.05558 0.05581 Eigenvalues --- 0.05847 0.06057 0.06141 0.06629 0.07295 Eigenvalues --- 0.07383 0.08475 0.08591 0.09888 0.12591 Eigenvalues --- 0.15110 0.15505 0.15749 0.15938 0.15952 Eigenvalues --- 0.15994 0.16001 0.16002 0.16011 0.16018 Eigenvalues --- 0.16023 0.16117 0.16188 0.16936 0.18549 Eigenvalues --- 0.19106 0.19285 0.20739 0.22002 0.22050 Eigenvalues --- 0.22137 0.22777 0.22997 0.23372 0.23753 Eigenvalues --- 0.23967 0.24483 0.24683 0.24844 0.24974 Eigenvalues --- 0.25073 0.25166 0.25813 0.26317 0.26571 Eigenvalues --- 0.27213 0.28492 0.29395 0.29865 0.31004 Eigenvalues --- 0.32127 0.33573 0.34447 0.34493 0.34529 Eigenvalues --- 0.34640 0.34685 0.34821 0.34959 0.35350 Eigenvalues --- 0.35415 0.35437 0.35463 0.35495 0.35565 Eigenvalues --- 0.35687 0.35978 0.36073 0.36479 0.36961 Eigenvalues --- 0.39454 0.40839 0.41223 0.42014 0.42333 Eigenvalues --- 0.42867 0.44074 0.45316 0.45560 0.46523 Eigenvalues --- 0.46739 0.46816 0.47117 0.47367 0.47540 Eigenvalues --- 0.47929 0.48399 0.49182 0.51189 0.51432 Eigenvalues --- 0.52402 0.53709 0.54043 0.56165 0.59247 Eigenvalues --- 0.64720 0.67634 1.26508 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 93 92 91 90 89 88 87 86 85 84 RFO step: Lambda=-2.18083442D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.12374343D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002240 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28399 -0.00000 0.00000 -0.00000 -0.00000 3.28399 R2 3.24078 -0.00000 0.00000 -0.00000 -0.00000 3.24078 R3 2.56040 -0.00000 0.00000 -0.00000 -0.00000 2.56039 R4 2.54003 0.00000 0.00000 -0.00000 -0.00000 2.54003 R5 2.65202 0.00000 0.00000 0.00000 0.00000 2.65202 R6 1.84701 0.00000 0.00000 -0.00000 -0.00000 1.84701 R7 2.55187 -0.00000 0.00000 -0.00000 -0.00000 2.55187 R8 2.54375 0.00000 0.00000 0.00000 0.00000 2.54375 R9 2.73198 -0.00000 0.00000 0.00000 0.00000 2.73198 R10 2.49770 0.00000 0.00000 0.00000 0.00000 2.49770 R11 2.56659 -0.00000 0.00000 -0.00000 -0.00000 2.56659 R12 2.49785 0.00000 0.00000 0.00000 0.00000 2.49786 R13 2.46561 0.00000 0.00000 0.00000 0.00000 2.46561 R14 2.60519 0.00000 0.00000 0.00000 0.00000 2.60519 R15 2.19787 0.00000 0.00000 0.00000 0.00000 2.19787 R16 2.04441 -0.00000 0.00000 -0.00000 -0.00000 2.04441 R17 2.04293 0.00000 0.00000 0.00000 0.00000 2.04293 R18 2.93706 0.00000 0.00000 0.00000 0.00000 2.93706 R19 2.06209 -0.00000 0.00000 -0.00000 -0.00000 2.06209 R20 2.06233 -0.00000 0.00000 -0.00000 -0.00000 2.06233 R21 2.95973 0.00000 0.00000 -0.00000 -0.00000 2.95973 R22 2.88182 0.00000 0.00000 0.00000 0.00000 2.88182 R23 2.89967 -0.00000 0.00000 0.00000 0.00000 2.89967 R24 2.84265 0.00000 0.00000 0.00000 0.00000 2.84265 R25 2.06638 -0.00000 0.00000 -0.00000 -0.00000 2.06638 R26 2.06435 0.00000 0.00000 0.00000 0.00000 2.06435 R27 2.06555 -0.00000 0.00000 -0.00000 -0.00000 2.06555 R28 2.06492 0.00000 0.00000 -0.00000 -0.00000 2.06492 R29 2.59246 0.00000 0.00000 0.00000 0.00000 2.59246 R30 2.04197 -0.00000 0.00000 -0.00000 -0.00000 2.04197 R31 2.77702 0.00000 0.00000 0.00000 0.00000 2.77702 R32 2.70086 -0.00000 0.00000 -0.00000 -0.00000 2.70086 R33 2.65142 0.00000 0.00000 0.00000 0.00000 2.65142 R34 2.65026 0.00000 0.00000 0.00000 0.00000 2.65026 R35 2.61765 -0.00000 0.00000 -0.00000 -0.00000 2.61765 R36 2.05050 -0.00000 0.00000 -0.00000 -0.00000 2.05050 R37 2.65080 0.00000 0.00000 0.00000 0.00000 2.65080 R38 2.04971 -0.00000 0.00000 -0.00000 -0.00000 2.04971 R39 2.64891 -0.00000 0.00000 -0.00000 -0.00000 2.64891 R40 2.61958 0.00000 0.00000 0.00000 0.00000 2.61958 R41 2.04993 0.00000 0.00000 -0.00000 -0.00000 2.04993 R42 2.04882 -0.00000 0.00000 -0.00000 -0.00000 2.04882 R43 2.63789 -0.00000 0.00000 -0.00000 -0.00000 2.63789 R44 2.63943 0.00000 0.00000 0.00000 0.00000 2.63943 R45 2.62049 0.00000 0.00000 0.00000 0.00000 2.62049 R46 2.04610 0.00000 0.00000 0.00000 0.00000 2.04610 R47 2.61997 -0.00000 0.00000 -0.00000 -0.00000 2.61997 R48 2.62934 0.00000 0.00000 0.00000 0.00000 2.62934 R49 2.04877 0.00000 0.00000 0.00000 0.00000 2.04877 R50 2.61846 -0.00000 0.00000 -0.00000 -0.00000 2.61846 R51 2.04931 0.00000 0.00000 -0.00000 -0.00000 2.04931 A1 1.56409 0.00000 0.00000 0.00000 0.00000 1.56409 A2 1.85758 -0.00000 0.00000 -0.00000 -0.00000 1.85758 A3 1.91338 -0.00000 0.00000 -0.00000 -0.00000 1.91338 A4 2.11061 0.00000 0.00000 -0.00000 -0.00000 2.11061 A5 2.25878 0.00000 0.00000 0.00000 0.00000 2.25878 A6 1.78733 0.00000 0.00000 0.00000 0.00000 1.78734 A7 1.78476 -0.00000 0.00000 -0.00000 -0.00000 1.78476 A8 1.96107 -0.00000 0.00000 0.00000 0.00000 1.96107 A9 2.01072 0.00000 0.00000 -0.00000 -0.00000 2.01072 A10 2.12132 -0.00000 0.00000 -0.00000 -0.00000 2.12132 A11 2.15113 -0.00000 0.00000 0.00000 0.00000 2.15113 A12 1.92858 -0.00000 0.00000 -0.00000 -0.00000 1.92858 A13 2.14607 0.00000 0.00000 0.00000 0.00000 2.14607 A14 2.20848 -0.00000 0.00000 0.00000 0.00000 2.20848 A15 1.96939 -0.00000 0.00000 -0.00000 -0.00000 1.96939 A16 1.89858 0.00000 0.00000 0.00000 0.00000 1.89858 A17 1.85784 -0.00000 0.00000 -0.00000 -0.00000 1.85784 A18 1.92835 0.00000 0.00000 0.00000 0.00000 1.92835 A19 1.91199 0.00000 0.00000 -0.00000 -0.00000 1.91199 A20 1.89515 -0.00000 0.00000 -0.00000 -0.00000 1.89515 A21 1.91794 -0.00000 0.00000 -0.00000 -0.00000 1.91794 A22 1.92584 -0.00000 0.00000 0.00000 0.00000 1.92584 A23 1.87165 0.00000 0.00000 -0.00000 -0.00000 1.87165 A24 1.90699 0.00000 0.00000 0.00000 0.00000 1.90699 A25 1.91502 -0.00000 0.00000 0.00000 0.00000 1.91502 A26 1.92623 -0.00000 0.00000 0.00000 0.00000 1.92623 A27 1.94689 -0.00000 0.00000 0.00000 0.00000 1.94689 A28 1.92833 0.00000 0.00000 0.00000 0.00000 1.92833 A29 1.88421 0.00000 0.00000 -0.00000 -0.00000 1.88421 A30 1.91082 -0.00000 0.00000 -0.00000 -0.00000 1.91082 A31 1.90224 0.00000 0.00000 -0.00000 -0.00000 1.90224 A32 1.89015 0.00000 0.00000 -0.00000 -0.00000 1.89015 A33 1.92431 -0.00000 0.00000 -0.00000 -0.00000 1.92431 A34 1.92629 0.00000 0.00000 0.00000 0.00000 1.92629 A35 1.93095 0.00000 0.00000 0.00000 0.00000 1.93096 A36 1.89643 -0.00000 0.00000 -0.00000 -0.00000 1.89643 A37 1.89567 -0.00000 0.00000 0.00000 0.00000 1.89567 A38 1.88930 -0.00000 0.00000 -0.00000 -0.00000 1.88930 A39 1.98177 0.00000 0.00000 -0.00000 -0.00000 1.98177 A40 2.14274 0.00000 0.00000 -0.00000 -0.00000 2.14274 A41 2.15838 -0.00000 0.00000 0.00000 0.00000 2.15838 A42 1.92822 -0.00000 0.00000 0.00000 0.00000 1.92822 A43 2.10590 -0.00000 0.00000 -0.00000 -0.00000 2.10590 A44 2.24879 0.00000 0.00000 0.00000 0.00000 2.24879 A45 1.98955 0.00000 0.00000 -0.00000 -0.00000 1.98955 A46 2.08860 -0.00000 0.00000 -0.00000 -0.00000 2.08860 A47 2.20493 0.00000 0.00000 0.00000 0.00000 2.20493 A48 2.11548 0.00000 0.00000 0.00000 0.00000 2.11548 A49 2.09345 0.00000 0.00000 0.00000 0.00000 2.09345 A50 2.07426 -0.00000 0.00000 -0.00000 -0.00000 2.07426 A51 2.10897 0.00000 0.00000 0.00000 0.00000 2.10897 A52 2.09847 0.00000 0.00000 0.00000 0.00000 2.09847 A53 2.07560 -0.00000 0.00000 -0.00000 -0.00000 2.07560 A54 2.09063 0.00000 0.00000 0.00000 0.00000 2.09063 A55 2.09951 -0.00000 0.00000 -0.00000 -0.00000 2.09951 A56 2.09301 0.00000 0.00000 0.00000 0.00000 2.09301 A57 2.09417 0.00000 0.00000 -0.00000 -0.00000 2.09417 A58 2.09597 0.00000 0.00000 0.00000 0.00000 2.09597 A59 2.09304 -0.00000 0.00000 -0.00000 -0.00000 2.09304 A60 2.09057 0.00000 0.00000 0.00000 0.00000 2.09057 A61 2.09303 0.00000 0.00000 0.00000 0.00000 2.09303 A62 2.09958 -0.00000 0.00000 -0.00000 -0.00000 2.09958 A63 2.10886 0.00000 0.00000 0.00000 0.00000 2.10886 A64 2.08274 0.00000 0.00000 0.00000 0.00000 2.08274 A65 2.09156 -0.00000 0.00000 -0.00000 -0.00000 2.09156 A66 2.09976 -0.00000 0.00000 -0.00000 -0.00000 2.09976 A67 2.14152 0.00000 0.00000 0.00000 0.00000 2.14152 A68 2.04182 -0.00000 0.00000 0.00000 0.00000 2.04182 A69 2.09510 0.00000 0.00000 0.00000 0.00000 2.09510 A70 2.08655 -0.00000 0.00000 -0.00000 -0.00000 2.08655 A71 2.10154 0.00000 0.00000 0.00000 0.00000 2.10154 A72 2.07013 -0.00000 0.00000 -0.00000 -0.00000 2.07013 A73 2.07623 0.00000 0.00000 0.00000 0.00000 2.07623 A74 2.13682 -0.00000 0.00000 -0.00000 -0.00000 2.13682 A75 2.06226 0.00000 0.00000 0.00000 0.00000 2.06226 A76 2.10090 -0.00000 0.00000 0.00000 0.00000 2.10090 A77 2.12003 -0.00000 0.00000 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0.00000 0.00000 0.00000 0.00106 D121 3.13882 -0.00000 0.00000 0.00000 0.00000 3.13882 D122 -0.00061 0.00000 0.00000 0.00000 0.00000 -0.00061 D123 -0.00349 -0.00000 0.00000 0.00000 0.00000 -0.00349 D124 3.14026 0.00000 0.00000 0.00000 0.00000 3.14026 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000134 0.000006 NO RMS Displacement 0.000022 0.000004 NO Predicted change in Energy=-9.995875D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965005 7.977805 6.696179 2 9 0 -2.000556 10.814036 2.790446 3 9 0 2.384587 9.355871 -0.047434 4 8 0 1.084285 8.430111 4.473324 5 7 0 1.112236 11.209731 5.093615 6 7 0 2.117105 10.937280 5.953596 7 7 0 2.694609 12.634661 4.573020 8 7 0 -0.488044 7.380432 6.491700 9 7 0 3.764726 4.202469 11.976112 10 6 0 3.038855 11.816496 5.601008 11 6 0 1.474429 12.219238 4.280172 12 6 0 -0.110568 10.438703 5.111382 13 6 0 -0.054000 9.196428 4.179093 14 6 0 -1.351653 8.342119 4.377332 15 6 0 -1.365908 7.116380 3.454370 16 6 0 -1.473551 7.894173 5.808172 17 6 0 -2.183210 7.277919 8.052647 18 6 0 -0.863214 7.031637 7.771603 19 6 0 2.980869 4.684906 11.265097 20 6 0 0.124511 6.436285 8.682369 21 6 0 -0.109846 6.366554 10.063972 22 6 0 0.820457 5.791093 10.913778 23 6 0 2.016714 5.277022 10.391875 24 6 0 2.266434 5.348602 9.014412 25 6 0 1.326451 5.923447 8.173223 26 6 0 0.067772 9.647530 2.727444 27 6 0 1.184453 9.289981 1.969983 28 6 0 1.297009 9.716445 0.655297 29 6 0 0.330562 10.498857 0.042112 30 6 0 -0.788113 10.862854 0.785096 31 6 0 -0.898401 10.436320 2.098821 32 1 0 3.991812 11.872387 6.110087 33 1 0 0.826397 12.616661 3.511524 34 1 0 0.907645 7.989448 5.327673 35 1 0 -2.211413 8.975232 4.141369 36 1 0 -2.733404 7.070022 8.959112 37 1 0 -1.019843 6.780937 10.485376 38 1 0 0.631560 5.744499 11.980848 39 1 0 3.191776 4.951544 8.610889 40 1 0 1.515271 5.972376 7.106723 41 1 0 1.959304 8.679499 2.416375 42 1 0 0.452549 10.813416 -0.988218 43 1 0 -1.576570 11.472910 0.358251 44 1 0 -0.940309 11.089429 4.830617 45 1 0 -0.256499 10.114579 6.143206 46 1 0 -0.483927 6.497377 3.634078 47 1 0 -2.259254 6.513444 3.636411 48 1 0 -1.368448 7.423870 2.405821 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.922308 0.000000 3 F 8.717427 5.423033 0.000000 4 O 4.641381 4.246342 4.794275 0.000000 5 N 5.444029 3.892381 5.611244 2.848127 0.000000 6 N 5.927712 5.193827 6.211664 3.089307 1.350393 7 N 7.630554 5.341986 5.674080 4.503480 2.192111 8 N 2.556170 5.270352 7.410441 2.765481 4.379391 9 N 9.349873 12.701485 13.154010 9.019398 10.173799 10 C 7.209804 5.856607 6.195777 4.069351 2.082660 11 C 6.598137 4.033534 5.268343 3.814053 1.346097 12 C 4.088448 3.016565 5.831956 2.422651 1.445700 13 C 4.036672 2.886880 4.882178 1.403391 2.499969 14 C 2.848277 3.008265 5.879264 2.439416 3.847987 15 C 3.715978 3.810018 5.598586 2.961014 5.058047 16 C 1.737810 4.232022 7.163095 2.934549 4.264951 17 C 1.714949 6.342574 9.528587 4.981529 5.922413 18 C 2.543481 6.357044 8.779956 4.077638 5.341394 19 C 8.189727 11.584496 12.253442 7.984471 9.173458 20 C 3.983259 7.641687 9.478470 4.755268 6.053143 21 C 4.700011 8.732644 10.835071 6.077793 7.046581 22 C 6.074502 9.958744 11.631953 6.965161 7.957453 23 C 6.765347 10.226373 11.213899 6.770572 8.005415 24 C 6.297211 9.317506 9.909048 5.613791 7.145464 25 C 4.981831 7.997570 8.971087 4.475630 6.121656 26 C 5.266552 2.375434 3.626658 2.358708 3.021612 27 C 6.424698 3.624940 2.348326 2.648797 3.667114 28 C 7.594728 4.078909 1.344125 4.034506 4.686439 29 C 7.841752 3.617567 2.352329 4.948075 5.160817 30 C 6.928439 2.343892 3.609727 4.798660 4.721756 31 C 5.608106 1.354903 4.068389 3.687029 3.689121 32 H 7.994284 6.931709 6.843325 4.793951 3.124786 33 H 6.784964 3.429441 5.072169 4.303344 2.136391 34 H 4.107355 4.782619 5.739359 0.977393 3.235253 35 H 2.844260 2.291431 6.230102 3.356930 4.116600 36 H 2.449199 7.253079 10.608338 6.045403 6.846036 37 H 4.424270 8.742976 11.364881 6.579658 7.295962 38 H 6.771313 10.820893 12.680485 7.986263 8.805328 39 H 7.122522 9.757391 9.747626 5.801844 7.473995 40 H 4.925766 7.377870 7.961515 3.627809 5.625382 41 H 6.561853 4.514052 2.590116 2.249198 3.779843 42 H 8.875265 4.505112 2.596590 5.992301 6.130330 43 H 7.369725 2.555279 4.509679 5.768241 5.451845 44 H 4.154746 2.315655 6.152686 3.361341 2.072819 45 H 3.493936 3.843432 6.773108 2.724636 2.043143 46 H 4.209974 4.652464 5.472924 2.626610 5.185003 47 H 3.464768 4.390635 6.573840 3.943766 5.962004 48 H 4.611183 3.469975 4.882249 3.361991 5.264101 6 7 8 9 10 6 N 0.000000 7 N 2.262875 0.000000 8 N 4.441568 6.435646 0.000000 9 N 9.183845 11.271769 7.633104 0.000000 10 C 1.321727 1.358182 5.736812 9.957019 0.000000 11 C 2.203814 1.321808 5.670643 11.346432 2.086681 12 C 2.433194 3.602928 3.376505 10.051519 3.472307 13 C 3.300473 4.419443 2.972269 10.015777 4.295620 14 C 4.609962 5.902241 2.478147 10.052635 5.731076 15 C 5.742542 6.941946 3.172656 10.365055 6.789778 16 C 4.708977 6.432060 1.304747 8.894476 5.982420 17 C 6.024089 8.037140 2.306654 7.760793 7.340243 18 C 5.238464 7.367695 1.378609 6.862937 6.544654 19 C 8.249261 10.395405 6.487260 1.163064 9.107406 20 C 5.628107 7.868419 2.462858 5.393499 6.850902 21 C 6.538046 8.792309 3.732575 4.832375 7.715843 22 C 7.264154 9.515886 4.877802 3.510128 8.333804 23 C 7.193533 9.404970 5.090139 2.592299 8.170795 24 C 6.373712 8.543767 4.252006 3.511433 7.354020 25 C 5.539891 7.737811 2.871014 4.834140 6.654070 26 C 4.033767 4.385132 4.429253 11.351388 4.667882 27 C 4.410511 4.499251 5.185513 11.517951 4.796501 28 C 5.498634 5.081125 6.535057 12.831773 5.648389 29 C 6.191090 5.538909 7.210539 13.923301 6.322369 30 C 5.929522 5.442153 6.691983 13.795938 6.224800 31 C 4.919709 4.885089 5.366957 12.576427 5.447218 32 H 2.100819 2.150900 6.355501 9.658646 1.081856 33 H 3.232641 2.148794 6.166627 12.291527 3.146614 34 H 3.247196 5.033959 1.916718 8.167365 4.388970 35 H 5.086243 6.135699 3.322264 10.948821 6.145620 36 H 6.893203 8.925601 3.350541 7.716919 8.192976 37 H 6.903090 9.111487 4.073286 5.635857 8.104747 38 H 8.093181 10.325039 5.836141 3.492077 9.130530 39 H 6.636652 8.693782 4.891987 3.494869 7.497355 40 H 5.132463 7.224717 2.524707 5.648324 6.224325 41 H 4.199335 4.564548 4.928018 10.709431 4.598703 42 H 7.139669 6.266669 8.283675 14.924777 7.149340 43 H 6.725922 6.112031 7.453352 14.709298 6.993333 44 H 3.260677 3.958122 4.089058 10.982971 4.117751 45 H 2.519282 4.186327 2.765975 9.227463 3.748314 46 H 5.644313 6.975024 2.990954 9.638837 6.676214 47 H 6.640195 7.930151 3.470090 10.544171 7.749320 48 H 6.089321 6.953958 4.179881 11.327725 6.994905 11 12 13 14 15 11 C 0.000000 12 C 2.524565 0.000000 13 C 3.388760 1.554224 0.000000 14 C 4.798774 2.544560 1.566220 0.000000 15 C 5.898188 3.919107 2.563772 1.534438 0.000000 16 C 5.452665 2.969490 2.522874 1.504267 2.481317 17 C 7.212941 4.789305 4.818572 3.915603 4.673139 18 C 6.675767 4.387637 4.271683 3.671105 4.347227 19 C 10.383867 8.973928 8.931725 8.921169 9.263585 20 C 7.392169 5.369038 5.284861 4.934025 5.478673 21 C 8.379510 6.411752 6.530170 6.146773 6.769548 22 C 9.260316 7.492322 7.597168 7.345129 7.885389 23 C 9.265060 7.684523 7.632055 7.544232 7.934378 24 C 8.381285 6.840535 6.600794 6.599561 6.872628 25 C 7.403697 5.641581 5.345197 5.237461 5.562326 26 C 3.317127 2.518118 1.524993 2.537912 2.998429 27 C 3.741872 3.586785 2.534301 3.622928 3.665009 28 C 4.408534 4.728596 3.809564 4.770506 4.656852 29 C 4.714796 5.088783 4.354173 5.125964 5.095357 30 C 4.378862 4.399514 3.851638 4.424460 4.636263 31 C 3.683397 3.113874 2.564737 3.127736 3.616362 32 H 3.131471 4.458967 5.220928 6.634595 7.640524 33 H 1.081069 2.860235 3.594265 4.874960 5.921364 34 H 4.394271 2.661276 1.923745 2.476278 3.072549 35 H 4.912054 2.737923 2.169051 1.093480 2.154570 36 H 8.130976 5.747374 5.877874 4.951785 5.672247 37 H 8.619806 6.563981 6.821778 6.313128 7.047506 38 H 10.096192 8.353196 8.558808 8.276124 8.864129 39 H 8.632715 7.298010 6.942256 7.075432 7.214478 40 H 6.856700 5.154883 4.629054 4.613514 4.790577 41 H 4.029714 3.826517 2.725395 3.862850 3.818090 42 H 5.547658 6.136989 5.438046 6.176697 6.058997 43 H 5.024646 5.080452 4.701003 5.099555 5.348802 44 H 2.722208 1.091211 2.189402 2.814673 4.226146 45 H 3.300999 1.091336 2.177555 2.731169 4.177299 46 H 6.082128 4.225621 2.786889 2.169896 1.092406 47 H 6.849153 4.711693 3.515118 2.171809 1.093040 48 H 5.881385 4.241643 2.830941 2.174930 1.092708 16 17 18 19 20 16 C 0.000000 17 C 2.433321 0.000000 18 C 2.229695 1.371871 0.000000 19 C 7.740755 6.611450 5.699879 0.000000 20 C 3.597256 2.535839 1.469538 4.230436 0.000000 21 C 4.722833 3.029003 2.502970 3.717951 1.403073 22 C 5.979350 4.406670 3.774515 2.452439 2.424829 23 C 6.327856 5.207201 4.270654 1.429236 2.801202 24 C 5.545033 4.944350 3.764555 2.452854 2.425106 25 C 4.161399 3.763888 2.486768 3.718974 1.402459 26 C 3.865336 6.248180 5.757879 10.295887 6.765829 27 C 4.872881 7.237980 6.553767 10.527724 7.370427 28 C 6.127708 8.531068 7.906742 11.862531 8.750320 29 C 6.579260 8.992339 8.555218 12.914393 9.549921 30 C 5.874878 8.222856 7.968384 12.735882 9.099139 31 C 4.533497 6.861070 6.616159 11.495570 7.771084 32 H 6.766649 7.938109 7.054416 8.902585 7.150095 33 H 5.732909 7.627692 7.224649 11.299220 8.088716 34 H 2.431060 4.181524 3.166408 7.104313 3.778836 35 H 2.119283 4.263773 4.332874 9.803785 5.702936 36 H 3.492116 1.080562 2.215685 6.607516 2.940389 37 H 4.829222 2.742004 2.729826 4.583341 2.163138 38 H 6.866915 5.070018 4.648529 2.674750 3.408171 39 H 6.187048 5.883378 4.634019 2.675892 3.408471 40 H 3.783199 4.034598 2.687246 4.593216 2.152228 41 H 4.889327 7.133892 6.273797 9.762185 6.903706 42 H 7.643479 10.059036 9.631592 13.931790 10.620129 43 H 6.520707 8.784628 8.671308 13.631088 9.876853 44 H 3.383729 5.143334 5.012087 9.889191 6.133644 45 H 2.554147 3.924898 3.538971 8.136072 4.485796 46 H 2.767143 4.797975 4.189082 8.574516 5.085192 47 H 2.690778 4.482560 4.395141 9.433944 5.581217 48 H 3.436310 5.707170 5.403769 10.242327 6.526815 21 22 23 24 25 21 C 0.000000 22 C 1.385203 0.000000 23 C 2.411816 1.402741 0.000000 24 C 2.790073 2.427806 1.401745 0.000000 25 C 2.415414 2.790016 2.411793 1.386223 0.000000 26 C 8.038719 9.080457 9.035663 7.927223 6.716366 27 C 8.702546 9.610732 9.366150 8.144270 7.059314 28 C 10.085841 10.994177 10.725083 9.481173 8.420625 29 C 10.849312 11.857325 11.714447 10.524965 9.383024 30 C 10.333166 11.441174 11.461186 10.366237 9.135292 31 C 8.979335 10.111186 10.192694 9.150216 7.887608 32 H 7.922816 8.373475 8.107624 7.346551 6.837439 33 H 9.103569 10.068851 10.130468 9.229310 8.171940 34 H 5.108973 6.003744 5.850935 4.734176 3.541316 35 H 6.804338 8.074435 8.403728 7.546529 6.171363 36 H 2.932344 4.252800 5.275536 5.288168 4.291233 37 H 1.085076 2.133078 3.389864 3.874911 3.403885 38 H 2.147335 1.084662 2.159171 3.410175 3.874649 39 H 3.874843 3.410468 2.158383 1.084778 2.148391 40 H 3.397309 3.874183 3.395171 2.143039 1.084191 41 H 8.253293 9.046862 8.671145 7.397520 6.413862 42 H 11.926516 12.923490 12.751659 11.541533 10.421493 43 H 11.064682 12.224890 12.327787 11.278517 10.014882 44 H 7.098115 8.256967 8.570627 7.793872 6.557331 45 H 5.426012 6.527689 6.827931 6.109300 4.918565 46 H 6.442095 7.429286 7.308235 6.150785 4.920437 47 H 6.779017 7.935142 8.090052 7.124718 5.812748 48 H 7.832578 8.935468 8.935622 7.822568 6.540388 26 27 28 29 30 26 C 0.000000 27 C 1.395910 0.000000 28 C 2.410304 1.386701 0.000000 29 C 2.829280 2.430473 1.386428 0.000000 30 C 2.445868 2.787276 2.383030 1.391386 0.000000 31 C 1.396727 2.380961 2.724299 2.396730 1.385629 32 H 5.638293 5.629435 6.454826 7.218840 7.226504 33 H 3.163231 3.683931 4.097653 4.094846 3.621587 34 H 3.196218 3.611383 4.996521 5.879397 5.636228 35 H 2.765113 4.043005 5.001112 5.058357 4.105298 36 H 7.302316 8.314190 9.602142 10.032831 9.218692 37 H 8.341808 9.146920 10.517389 11.167287 10.526689 38 H 10.058678 10.634546 12.020287 12.854102 12.391849 39 H 8.150252 8.182482 9.464982 10.601093 10.584240 40 H 5.897465 6.123891 7.462345 8.473564 8.317772 41 H 2.147496 1.082750 2.148322 3.405875 3.869937 42 H 3.913246 3.406977 2.148860 1.084163 2.164793 43 H 3.413056 3.871190 3.380956 2.164689 1.084449 44 H 2.742013 3.991974 4.931934 4.989356 4.054718 45 H 3.462761 4.491335 5.717433 6.141307 5.436163 46 H 3.324127 3.653949 4.733632 5.438516 5.221745 47 H 4.007963 4.727078 5.638552 5.958997 5.404778 48 H 2.666614 3.192120 3.927454 4.234300 3.845796 31 32 33 34 35 31 C 0.000000 32 H 6.485887 0.000000 33 H 3.118420 4.162490 0.000000 34 H 4.435591 5.020107 4.971528 0.000000 35 H 2.833863 7.123858 4.783827 3.479599 0.000000 36 H 7.858931 8.741178 8.550649 5.223977 5.207010 37 H 9.149365 8.377512 9.278948 5.637164 6.817712 38 H 11.045743 9.127330 10.908438 7.027145 8.943018 39 H 9.445599 7.402171 9.505396 5.022512 8.084622 40 H 7.129635 6.475853 7.585943 2.757319 5.630155 41 H 3.369531 5.288585 4.240763 3.171405 4.523045 42 H 3.390734 8.002108 4.862010 6.933425 6.065334 43 H 2.136356 8.015615 4.126202 6.557514 4.577489 44 H 2.809096 5.155180 2.682106 3.643059 2.561366 45 H 4.107628 4.597731 3.789304 2.556659 3.021118 46 H 4.247832 7.419811 6.259201 2.651606 3.062893 47 H 4.427760 8.597277 6.840036 3.881778 2.513497 48 H 3.064318 7.889440 5.744997 3.746691 2.475770 36 37 38 39 40 36 H 0.000000 37 H 2.312865 0.000000 38 H 4.712843 2.457188 0.000000 39 H 6.302139 4.959648 4.305822 0.000000 40 H 4.763131 4.300683 4.958827 2.472909 0.000000 41 H 8.210928 8.808441 10.092387 7.334074 5.433695 42 H 11.095616 12.250396 13.925612 11.576172 9.491740 43 H 9.731316 11.175116 13.144402 11.548653 9.238898 44 H 6.034509 7.109552 9.064484 8.308924 6.115126 45 H 4.830499 5.527233 7.346041 6.681091 4.607101 46 H 5.808964 6.878074 8.454568 6.377228 4.041248 47 H 5.372685 6.965344 8.864407 7.543122 5.155857 48 H 6.703279 8.112589 9.924791 8.087701 5.702732 41 42 43 44 45 41 H 0.000000 42 H 4.291289 0.000000 43 H 4.953930 2.522943 0.000000 44 H 4.477062 5.989581 4.533646 0.000000 45 H 4.567111 7.200579 6.087147 1.772236 0.000000 46 H 3.494829 6.393028 6.056471 4.767277 4.408128 47 H 4.896582 6.872469 5.984037 4.909723 4.823196 48 H 3.556774 5.130746 4.542090 4.415796 4.737551 46 47 48 46 H 0.000000 47 H 1.775401 0.000000 48 H 1.774650 1.771091 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2295882 0.0722157 0.0655256 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2351404747 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-53453.chk" B after Tr= -0.000017 -0.000005 0.000009 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40649283. Iteration 1 A*A^-1 deviation from unit magnitude is 4.66D-15 for 2402. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2823 390. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 612. Iteration 1 A^-1*A deviation from orthogonality is 2.76D-15 for 1330 708. Error on total polarization charges = 0.00935 SCF Done: E(RAPF) = -1794.20712089 A.U. after 4 cycles NFock= 4 Conv=0.37D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000090 0.000000248 0.000000015 2 9 0.000000269 0.000000795 0.000000468 3 9 -0.000000029 0.000000706 0.000000081 4 8 -0.000000029 0.000000060 -0.000000164 5 7 0.000000360 0.000000115 0.000000344 6 7 0.000000480 -0.000000425 0.000000503 7 7 0.000000328 -0.000000154 0.000000570 8 7 -0.000000201 -0.000000037 -0.000000181 9 7 -0.000000476 -0.000001639 -0.000000895 10 6 0.000000466 -0.000000516 0.000000557 11 6 0.000000530 0.000000084 0.000000655 12 6 0.000000297 0.000000022 0.000000320 13 6 0.000000127 0.000000406 0.000000142 14 6 -0.000000033 0.000000340 0.000000021 15 6 -0.000000250 0.000000604 -0.000000187 16 6 -0.000000030 0.000000181 -0.000000088 17 6 -0.000000071 -0.000000064 -0.000000232 18 6 -0.000000133 -0.000000319 -0.000000103 19 6 -0.000000296 -0.000001468 -0.000000673 20 6 -0.000000216 -0.000000526 -0.000000376 21 6 -0.000000176 -0.000000741 -0.000000464 22 6 -0.000000214 -0.000001040 -0.000000531 23 6 -0.000000414 -0.000001082 -0.000000628 24 6 -0.000000426 -0.000000880 -0.000000698 25 6 -0.000000292 -0.000000655 -0.000000445 26 6 0.000000124 0.000000518 0.000000208 27 6 0.000000059 0.000000487 0.000000090 28 6 0.000000007 0.000000712 0.000000228 29 6 0.000000178 0.000000983 0.000000326 30 6 0.000000215 0.000000993 0.000000446 31 6 0.000000099 0.000000809 0.000000367 32 1 0.000000524 -0.000000623 0.000000519 33 1 0.000000571 0.000000262 0.000000773 34 1 -0.000000111 -0.000000100 0.000000024 35 1 0.000000025 0.000000634 0.000000134 36 1 -0.000000098 -0.000000216 -0.000000152 37 1 -0.000000123 -0.000000687 -0.000000267 38 1 -0.000000214 -0.000001206 -0.000000494 39 1 -0.000000421 -0.000000986 -0.000000701 40 1 -0.000000325 -0.000000474 -0.000000495 41 1 -0.000000078 0.000000334 -0.000000016 42 1 0.000000158 0.000001132 0.000000412 43 1 0.000000274 0.000001184 0.000000582 44 1 0.000000338 0.000000297 0.000000453 45 1 0.000000220 -0.000000008 0.000000346 46 1 -0.000000334 0.000000458 -0.000000343 47 1 -0.000000337 0.000000688 -0.000000294 48 1 -0.000000233 0.000000795 -0.000000155 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001639 RMS 0.000000498 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000186 RMS 0.000000035 Search for a local minimum. Step number 94 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 94 DE= -9.09D-13 DEPred=-1.00D-11 R= 9.10D-02 Trust test= 9.10D-02 RLast= 7.76D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 0 -1 -1 0 -1 -1 ITU= 0 0 -1 0 -1 0 0 -1 -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 ITU= -1 0 0 0 -1 -1 0 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 ITU= -1 0 0 -1 -1 0 0 0 -1 0 0 -1 0 0 0 0 0 0 0 0 ITU= 0 1 0 0 1 1 -1 1 -1 1 -1 -1 1 0 Eigenvalues --- 0.00214 0.00263 0.00300 0.00393 0.00485 Eigenvalues --- 0.00810 0.00945 0.01277 0.01452 0.01638 Eigenvalues --- 0.01795 0.01928 0.02048 0.02067 0.02080 Eigenvalues --- 0.02129 0.02143 0.02154 0.02175 0.02185 Eigenvalues --- 0.02195 0.02202 0.02213 0.02229 0.02234 Eigenvalues --- 0.02255 0.02263 0.02285 0.02300 0.02413 Eigenvalues --- 0.02471 0.02496 0.03120 0.04591 0.04693 Eigenvalues --- 0.04892 0.05098 0.05490 0.05561 0.05583 Eigenvalues --- 0.05801 0.06079 0.06148 0.06630 0.07284 Eigenvalues --- 0.07393 0.08476 0.08617 0.09895 0.12589 Eigenvalues --- 0.15105 0.15502 0.15779 0.15939 0.15952 Eigenvalues --- 0.15995 0.16001 0.16002 0.16011 0.16018 Eigenvalues --- 0.16023 0.16118 0.16181 0.16932 0.18589 Eigenvalues --- 0.19142 0.19288 0.20744 0.21983 0.22052 Eigenvalues --- 0.22252 0.22821 0.23001 0.23366 0.23741 Eigenvalues --- 0.23966 0.24502 0.24686 0.24845 0.24972 Eigenvalues --- 0.25076 0.25168 0.25811 0.26357 0.26558 Eigenvalues --- 0.27202 0.28482 0.29396 0.29847 0.30990 Eigenvalues --- 0.32139 0.33568 0.34446 0.34495 0.34530 Eigenvalues --- 0.34660 0.34684 0.34818 0.34961 0.35351 Eigenvalues --- 0.35415 0.35438 0.35463 0.35495 0.35567 Eigenvalues --- 0.35687 0.35977 0.36060 0.36483 0.37022 Eigenvalues --- 0.39454 0.40878 0.41256 0.42044 0.42334 Eigenvalues --- 0.42883 0.44134 0.45338 0.45619 0.46506 Eigenvalues --- 0.46754 0.46822 0.47169 0.47332 0.47543 Eigenvalues --- 0.47928 0.48398 0.49125 0.51295 0.51455 Eigenvalues --- 0.52537 0.53727 0.54063 0.56147 0.59240 Eigenvalues --- 0.64657 0.67636 1.26537 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 94 93 92 91 90 89 88 87 86 85 RFO step: Lambda=-1.89220908D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.13651398D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002058 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28399 0.00000 0.00000 0.00000 0.00000 3.28399 R2 3.24078 0.00000 0.00000 0.00000 0.00000 3.24078 R3 2.56039 -0.00000 0.00000 0.00000 0.00000 2.56040 R4 2.54003 0.00000 0.00000 0.00000 0.00000 2.54003 R5 2.65202 0.00000 0.00000 -0.00000 -0.00000 2.65202 R6 1.84701 0.00000 0.00000 0.00000 0.00000 1.84701 R7 2.55187 0.00000 0.00000 0.00000 0.00000 2.55187 R8 2.54375 -0.00000 0.00000 -0.00000 -0.00000 2.54375 R9 2.73198 -0.00000 0.00000 -0.00000 -0.00000 2.73198 R10 2.49770 -0.00000 0.00000 -0.00000 -0.00000 2.49770 R11 2.56659 0.00000 0.00000 0.00000 0.00000 2.56659 R12 2.49786 -0.00000 0.00000 -0.00000 -0.00000 2.49785 R13 2.46561 -0.00000 0.00000 -0.00000 -0.00000 2.46561 R14 2.60519 0.00000 0.00000 -0.00000 -0.00000 2.60519 R15 2.19787 -0.00000 0.00000 -0.00000 -0.00000 2.19787 R16 2.04441 0.00000 0.00000 0.00000 0.00000 2.04441 R17 2.04293 -0.00000 0.00000 -0.00000 -0.00000 2.04293 R18 2.93706 -0.00000 0.00000 -0.00000 -0.00000 2.93706 R19 2.06209 0.00000 0.00000 0.00000 0.00000 2.06209 R20 2.06233 0.00000 0.00000 0.00000 0.00000 2.06233 R21 2.95973 0.00000 0.00000 0.00000 0.00000 2.95973 R22 2.88182 0.00000 0.00000 -0.00000 -0.00000 2.88182 R23 2.89967 -0.00000 0.00000 -0.00000 -0.00000 2.89967 R24 2.84265 0.00000 0.00000 -0.00000 -0.00000 2.84265 R25 2.06638 0.00000 0.00000 0.00000 0.00000 2.06638 R26 2.06435 -0.00000 0.00000 -0.00000 -0.00000 2.06435 R27 2.06555 0.00000 0.00000 0.00000 0.00000 2.06555 R28 2.06492 0.00000 0.00000 0.00000 0.00000 2.06492 R29 2.59246 -0.00000 0.00000 -0.00000 -0.00000 2.59246 R30 2.04197 0.00000 0.00000 0.00000 0.00000 2.04197 R31 2.77702 -0.00000 0.00000 -0.00000 -0.00000 2.77702 R32 2.70086 0.00000 0.00000 0.00000 0.00000 2.70086 R33 2.65142 -0.00000 0.00000 -0.00000 -0.00000 2.65142 R34 2.65026 -0.00000 0.00000 -0.00000 -0.00000 2.65026 R35 2.61765 0.00000 0.00000 0.00000 0.00000 2.61765 R36 2.05050 0.00000 0.00000 0.00000 0.00000 2.05050 R37 2.65080 -0.00000 0.00000 -0.00000 -0.00000 2.65080 R38 2.04971 0.00000 0.00000 0.00000 0.00000 2.04971 R39 2.64891 0.00000 0.00000 0.00000 0.00000 2.64891 R40 2.61958 -0.00000 0.00000 -0.00000 -0.00000 2.61958 R41 2.04993 0.00000 0.00000 0.00000 0.00000 2.04993 R42 2.04882 0.00000 0.00000 0.00000 0.00000 2.04882 R43 2.63789 0.00000 0.00000 0.00000 0.00000 2.63789 R44 2.63943 0.00000 0.00000 0.00000 0.00000 2.63943 R45 2.62049 -0.00000 0.00000 -0.00000 -0.00000 2.62049 R46 2.04610 -0.00000 0.00000 -0.00000 -0.00000 2.04610 R47 2.61997 -0.00000 0.00000 0.00000 0.00000 2.61997 R48 2.62934 0.00000 0.00000 -0.00000 -0.00000 2.62934 R49 2.04877 -0.00000 0.00000 -0.00000 -0.00000 2.04877 R50 2.61846 0.00000 0.00000 0.00000 0.00000 2.61846 R51 2.04931 0.00000 0.00000 0.00000 0.00000 2.04931 A1 1.56409 -0.00000 0.00000 -0.00000 -0.00000 1.56409 A2 1.85758 -0.00000 0.00000 0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000123 0.000006 NO RMS Displacement 0.000021 0.000004 NO Predicted change in Energy=-8.162713D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965002 7.977809 6.696178 2 9 0 -2.000555 10.814030 2.790447 3 9 0 2.384595 9.355881 -0.047431 4 8 0 1.084289 8.430108 4.473324 5 7 0 1.112230 11.209735 5.093614 6 7 0 2.117112 10.937280 5.953580 7 7 0 2.694584 12.634688 4.573023 8 7 0 -0.488042 7.380426 6.491698 9 7 0 3.764717 4.202455 11.976112 10 6 0 3.038849 11.816510 5.600995 11 6 0 1.474405 12.219258 4.280182 12 6 0 -0.110569 10.438699 5.111384 13 6 0 -0.053996 9.196425 4.179093 14 6 0 -1.351648 8.342113 4.377330 15 6 0 -1.365899 7.116374 3.454368 16 6 0 -1.473549 7.894169 5.808170 17 6 0 -2.183208 7.277924 8.052647 18 6 0 -0.863213 7.031636 7.771603 19 6 0 2.980862 4.684894 11.265098 20 6 0 0.124511 6.436283 8.682369 21 6 0 -0.109832 6.366583 10.063976 22 6 0 0.820469 5.791120 10.913782 23 6 0 2.016709 5.277015 10.391876 24 6 0 2.266416 5.348563 9.014408 25 6 0 1.326435 5.923412 8.173219 26 6 0 0.067776 9.647529 2.727445 27 6 0 1.184460 9.289985 1.969985 28 6 0 1.297015 9.716451 0.655300 29 6 0 0.330567 10.498860 0.042114 30 6 0 -0.788110 10.862854 0.785098 31 6 0 -0.898398 10.436317 2.098822 32 1 0 3.991812 11.872402 6.110063 33 1 0 0.826360 12.616686 3.511548 34 1 0 0.907649 7.989445 5.327673 35 1 0 -2.211409 8.975224 4.141364 36 1 0 -2.733400 7.070028 8.959114 37 1 0 -1.019816 6.780995 10.485382 38 1 0 0.631583 5.744549 11.980856 39 1 0 3.191745 4.951479 8.610883 40 1 0 1.515244 5.972318 7.106716 41 1 0 1.959311 8.679505 2.416377 42 1 0 0.452554 10.813421 -0.988215 43 1 0 -1.576569 11.472908 0.358253 44 1 0 -0.940314 11.089420 4.830620 45 1 0 -0.256495 10.114573 6.143208 46 1 0 -0.483917 6.497373 3.634079 47 1 0 -2.259244 6.513436 3.636407 48 1 0 -1.368436 7.423864 2.405819 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.922301 0.000000 3 F 8.717427 5.423033 0.000000 4 O 4.641381 4.246342 4.794276 0.000000 5 N 5.444022 3.892375 5.611241 2.848133 0.000000 6 N 5.927714 5.193821 6.211642 3.089302 1.350393 7 N 7.630546 5.341975 5.674086 4.503496 2.192111 8 N 2.556170 5.270350 7.410444 2.765482 4.379396 9 N 9.349872 12.701486 13.154016 9.019400 10.173812 10 C 7.209804 5.856597 6.195761 4.069356 2.082660 11 C 6.598125 4.033524 5.268359 3.814072 1.346097 12 C 4.088440 3.016565 5.831956 2.422651 1.445700 13 C 4.036669 2.886880 4.882178 1.403391 2.499969 14 C 2.848277 3.008264 5.879265 2.439416 3.847988 15 C 3.715983 3.810019 5.598589 2.961012 5.058048 16 C 1.737811 4.232019 7.163096 2.934549 4.264952 17 C 1.714949 6.342568 9.528589 4.981528 5.922409 18 C 2.543481 6.357041 8.779958 4.077638 5.341396 19 C 8.189726 11.584495 12.253447 7.984473 9.173470 20 C 3.983259 7.641684 9.478473 4.755268 6.053148 21 C 4.700011 8.732631 10.835065 6.077784 7.046564 22 C 6.074502 9.958734 11.631948 6.965154 7.957442 23 C 6.765346 10.226371 11.213903 6.770573 8.005425 24 C 6.297210 9.317514 9.909061 5.613803 7.145495 25 C 4.981830 7.997578 8.971100 4.475644 6.121688 26 C 5.266550 2.375434 3.626658 2.358708 3.021609 27 C 6.424698 3.624940 2.348326 2.648798 3.667112 28 C 7.594727 4.078909 1.344125 4.034506 4.686435 29 C 7.841750 3.617567 2.352329 4.948076 5.160812 30 C 6.928435 2.343892 3.609727 4.798661 4.721751 31 C 5.608101 1.354903 4.068389 3.687030 3.689116 32 H 7.994288 6.931699 6.843300 4.793953 3.124786 33 H 6.784945 3.429431 5.072207 4.303368 2.136391 34 H 4.107355 4.782619 5.739361 0.977393 3.235259 35 H 2.844260 2.291429 6.230101 3.356930 4.116600 36 H 2.449201 7.253073 10.608339 6.045402 6.846030 37 H 4.424271 8.742954 11.364867 6.579641 7.295925 38 H 6.771314 10.820878 12.680475 7.986251 8.805304 39 H 7.122520 9.757405 9.747649 5.801864 7.474044 40 H 4.925763 7.377886 7.961538 3.627838 5.625437 41 H 6.561855 4.514052 2.590116 2.249199 3.779842 42 H 8.875263 4.505112 2.596590 5.992302 6.130325 43 H 7.369719 2.555279 4.509679 5.768241 5.451838 44 H 4.154731 2.315655 6.152687 3.361341 2.072818 45 H 3.493929 3.843435 6.773107 2.724635 2.043144 46 H 4.209979 4.652466 5.472929 2.626608 5.185005 47 H 3.464777 4.390635 6.573842 3.943764 5.962005 48 H 4.611188 3.469977 4.882250 3.361988 5.264101 6 7 8 9 10 6 N 0.000000 7 N 2.262876 0.000000 8 N 4.441577 6.435658 0.000000 9 N 9.183865 11.271800 7.633103 0.000000 10 C 1.321727 1.358182 5.736824 9.957050 0.000000 11 C 2.203814 1.321808 5.670651 11.346453 2.086681 12 C 2.433195 3.602927 3.376505 10.051521 3.472307 13 C 3.300468 4.419448 2.972270 10.015778 4.295619 14 C 4.609962 5.902244 2.478146 10.052634 5.731078 15 C 5.742538 6.941952 3.172653 10.365050 6.789778 16 C 4.708982 6.432063 1.304747 8.894475 5.982425 17 C 6.024095 8.037136 2.306655 7.760792 7.340248 18 C 5.238472 7.367701 1.378609 6.862937 6.544665 19 C 8.249280 10.395433 6.487260 1.163064 9.107435 20 C 5.628119 7.868432 2.462858 5.393498 6.850918 21 C 6.538036 8.792296 3.732572 4.832375 7.715835 22 C 7.264149 9.515880 4.877799 3.510128 8.333802 23 C 7.193550 9.404995 5.090138 2.592299 8.170821 24 C 6.373752 8.543819 4.252008 3.511433 7.354072 25 C 5.539932 7.737860 2.871016 4.834140 6.654120 26 C 4.033754 4.385133 4.429254 11.351390 4.667873 27 C 4.410493 4.499257 5.185515 11.517954 4.796490 28 C 5.498614 5.081127 6.535058 12.831777 5.648374 29 C 6.191072 5.538905 7.210540 13.923305 6.322352 30 C 5.929508 5.442144 6.691982 13.795940 6.224784 31 C 4.919697 4.885082 5.366957 12.576428 5.447207 32 H 2.100819 2.150900 6.355516 9.658685 1.081856 33 H 3.232641 2.148794 6.166633 12.291545 3.146614 34 H 3.247197 5.033976 1.916719 8.167367 4.388980 35 H 5.086244 6.135697 3.322265 10.948821 6.145619 36 H 6.893209 8.925595 3.350540 7.716915 8.192980 37 H 6.903061 9.111448 4.073280 5.635858 8.104715 38 H 8.093164 10.325017 5.836138 3.492077 9.130513 39 H 6.636710 8.693859 4.891990 3.494868 7.497430 40 H 5.132525 7.224792 2.524713 5.648324 6.224400 41 H 4.199316 4.564561 4.928021 10.709435 4.598695 42 H 7.139651 6.266664 8.283675 14.924781 7.149322 43 H 6.725910 6.112018 7.453351 14.709299 6.993317 44 H 3.260680 3.958117 4.089054 10.982971 4.117751 45 H 2.519289 4.186327 2.765974 9.227462 3.748317 46 H 5.644307 6.975035 2.990950 9.638830 6.676215 47 H 6.640193 7.930156 3.470088 10.544165 7.749321 48 H 6.089313 6.953962 4.179878 11.327720 6.994901 11 12 13 14 15 11 C 0.000000 12 C 2.524565 0.000000 13 C 3.388767 1.554223 0.000000 14 C 4.798777 2.544559 1.566221 0.000000 15 C 5.898196 3.919106 2.563772 1.534438 0.000000 16 C 5.452666 2.969488 2.522874 1.504266 2.481318 17 C 7.212933 4.789297 4.818569 3.915603 4.673143 18 C 6.675769 4.387632 4.271682 3.671104 4.347227 19 C 10.383886 8.973929 8.931726 8.921168 9.263581 20 C 7.392176 5.369035 5.284860 4.934025 5.478672 21 C 8.379492 6.411731 6.530159 6.146769 6.769550 22 C 9.260304 7.492306 7.597159 7.345125 7.885389 23 C 9.265076 7.684523 7.632055 7.544231 7.934374 24 C 8.381325 6.840551 6.600805 6.599562 6.872620 25 C 7.403736 5.641598 5.345208 5.237463 5.562318 26 C 3.317134 2.518118 1.524993 2.537912 2.998431 27 C 3.741887 3.586785 2.534302 3.622929 3.665011 28 C 4.408546 4.728596 3.809564 4.770507 4.656855 29 C 4.714801 5.088783 4.354173 5.125964 5.095359 30 C 4.378861 4.399514 3.851638 4.424460 4.636265 31 C 3.683396 3.113874 2.564737 3.127735 3.616364 32 H 3.131471 4.458968 5.220925 6.634596 7.640522 33 H 1.081069 2.860234 3.594277 4.874964 5.921377 34 H 4.394287 2.661276 1.923746 2.476278 3.072547 35 H 4.912051 2.737924 2.169051 1.093480 2.154570 36 H 8.130965 5.747366 5.877871 4.951786 5.672251 37 H 8.619764 6.563946 6.821758 6.313121 7.047511 38 H 10.096166 8.353172 8.558795 8.276119 8.864132 39 H 8.632777 7.298038 6.942274 7.075436 7.214467 40 H 6.856764 5.154918 4.629077 4.613518 4.790563 41 H 4.029734 3.826517 2.725396 3.862852 3.818092 42 H 5.547664 6.136989 5.438046 6.176697 6.058999 43 H 5.024640 5.080453 4.701002 5.099554 5.348803 44 H 2.722201 1.091211 2.189401 2.814669 4.226143 45 H 3.300996 1.091336 2.177555 2.731171 4.177299 46 H 6.082141 4.225620 2.786890 2.169896 1.092406 47 H 6.849158 4.711692 3.515118 2.171809 1.093040 48 H 5.881392 4.241643 2.830940 2.174930 1.092708 16 17 18 19 20 16 C 0.000000 17 C 2.433321 0.000000 18 C 2.229695 1.371871 0.000000 19 C 7.740754 6.611449 5.699879 0.000000 20 C 3.597256 2.535838 1.469538 4.230436 0.000000 21 C 4.722830 3.029005 2.502969 3.717952 1.403073 22 C 5.979348 4.406671 3.774514 2.452439 2.424829 23 C 6.327855 5.207199 4.270653 1.429236 2.801201 24 C 5.545034 4.944346 3.764555 2.452854 2.425105 25 C 4.161400 3.763885 2.486768 3.718974 1.402459 26 C 3.865336 6.248179 5.757878 10.295889 6.765829 27 C 4.872882 7.237980 6.553768 10.527727 7.370428 28 C 6.127709 8.531068 7.906743 11.862534 8.750321 29 C 6.579259 8.992338 8.555217 12.914396 9.549922 30 C 5.874877 8.222852 7.968383 12.735884 9.099138 31 C 4.533496 6.861066 6.616157 11.495571 7.771082 32 H 6.766657 7.938119 7.054431 8.902622 7.150117 33 H 5.732907 7.627678 7.224646 11.299236 8.088719 34 H 2.431061 4.181524 3.166408 7.104314 3.778837 35 H 2.119283 4.263773 4.332874 9.803785 5.702936 36 H 3.492117 1.080562 2.215685 6.607513 2.940388 37 H 4.829217 2.742009 2.729825 4.583341 2.163138 38 H 6.866913 5.070020 4.648529 2.674750 3.408171 39 H 6.187050 5.883374 4.634018 2.675892 3.408471 40 H 3.783202 4.034593 2.687245 4.593216 2.152228 41 H 4.889329 7.133894 6.273799 9.762189 6.903709 42 H 7.643478 10.059035 9.631591 13.931793 10.620130 43 H 6.520704 8.784624 8.671305 13.631089 9.876851 44 H 3.383721 5.143320 5.012078 9.889189 6.133637 45 H 2.554146 3.924889 3.538965 8.136071 4.485791 46 H 2.767143 4.797978 4.189081 8.574510 5.085189 47 H 2.690779 4.482566 4.395142 9.433939 5.581216 48 H 3.436310 5.707173 5.403769 10.242322 6.526813 21 22 23 24 25 21 C 0.000000 22 C 1.385203 0.000000 23 C 2.411816 1.402741 0.000000 24 C 2.790074 2.427806 1.401745 0.000000 25 C 2.415414 2.790016 2.411793 1.386223 0.000000 26 C 8.038709 9.080449 9.035664 7.927233 6.716378 27 C 8.702538 9.610726 9.366153 8.144282 7.059326 28 C 10.085833 10.994171 10.725086 9.481185 8.420637 29 C 10.849303 11.857318 11.714449 10.524976 9.383035 30 C 10.333155 11.441165 11.461187 10.366247 9.135301 31 C 8.979324 10.111177 10.192694 9.150225 7.887617 32 H 7.922813 8.373478 8.107657 7.346611 6.837495 33 H 9.103547 10.068837 10.130480 9.229347 8.171975 34 H 5.108965 6.003737 5.850935 4.734186 3.541329 35 H 6.804334 8.074432 8.403727 7.546532 6.171366 36 H 2.932348 4.252801 5.275532 5.288162 4.291226 37 H 1.085076 2.133079 3.389864 3.874911 3.403885 38 H 2.147336 1.084662 2.159171 3.410175 3.874649 39 H 3.874844 3.410468 2.158383 1.084778 2.148391 40 H 3.397309 3.874184 3.395171 2.143039 1.084191 41 H 8.253287 9.046857 8.671149 7.397533 6.413877 42 H 11.926508 12.923483 12.751661 11.541544 10.421504 43 H 11.064671 12.224881 12.327787 11.278526 10.014891 44 H 7.098091 8.256948 8.570624 7.793884 6.557344 45 H 5.425989 6.527670 6.827928 6.109314 4.918582 46 H 6.442097 7.429286 7.308229 6.150775 4.920426 47 H 6.779025 7.935147 8.090047 7.124704 5.812735 48 H 7.832579 8.935468 8.935618 7.822561 6.540381 26 27 28 29 30 26 C 0.000000 27 C 1.395911 0.000000 28 C 2.410304 1.386701 0.000000 29 C 2.829280 2.430473 1.386428 0.000000 30 C 2.445868 2.787276 2.383030 1.391386 0.000000 31 C 1.396727 2.380961 2.724299 2.396730 1.385629 32 H 5.638281 5.629418 6.454804 7.218817 7.226486 33 H 3.163251 3.683964 4.097686 4.094871 3.621598 34 H 3.196219 3.611384 4.996522 5.879398 5.636228 35 H 2.765112 4.043005 5.001110 5.058355 4.105295 36 H 7.302314 8.314190 9.602142 10.032830 9.218689 37 H 8.341790 9.146904 10.517373 11.167269 10.526670 38 H 10.058665 10.634534 12.020276 12.854090 12.391835 39 H 8.150270 8.182503 9.465002 10.601112 10.584258 40 H 5.897487 6.123915 7.462368 8.473585 8.317791 41 H 2.147496 1.082750 2.148322 3.405875 3.869937 42 H 3.913246 3.406977 2.148860 1.084163 2.164793 43 H 3.413056 3.871190 3.380956 2.164689 1.084449 44 H 2.742013 3.991975 4.931935 4.989358 4.054720 45 H 3.462761 4.491334 5.717432 6.141308 5.436165 46 H 3.324129 3.653953 4.733636 5.438520 5.221748 47 H 4.007964 4.727080 5.638553 5.958999 5.404779 48 H 2.666615 3.192121 3.927455 4.234302 3.845799 31 32 33 34 35 31 C 0.000000 32 H 6.485873 0.000000 33 H 3.118428 4.162490 0.000000 34 H 4.435591 5.020114 4.971547 0.000000 35 H 2.833861 7.123859 4.783822 3.479599 0.000000 36 H 7.858928 8.741188 8.550631 5.223977 5.207011 37 H 9.149345 8.377485 9.278902 5.637148 6.817705 38 H 11.045729 9.127318 10.908409 7.027134 8.943014 39 H 9.445616 7.402256 9.505455 5.022529 8.084627 40 H 7.129654 6.475933 7.586002 2.757348 5.630160 41 H 3.369531 5.288569 4.240799 3.171407 4.523045 42 H 3.390734 8.002083 4.862033 6.933426 6.065332 43 H 2.136356 8.015596 4.126205 6.557514 4.577486 44 H 2.809097 5.155182 2.682094 3.643058 2.561363 45 H 4.107629 4.597736 3.789298 2.556657 3.021122 46 H 4.247834 7.419810 6.259220 2.651602 3.062893 47 H 4.427761 8.597277 6.840044 3.881777 2.513497 48 H 3.064320 7.889434 5.745012 3.746688 2.475770 36 37 38 39 40 36 H 0.000000 37 H 2.312878 0.000000 38 H 4.712848 2.457190 0.000000 39 H 6.302131 4.959649 4.305822 0.000000 40 H 4.763121 4.300682 4.958828 2.472910 0.000000 41 H 8.210930 8.808427 10.092377 7.334097 5.433722 42 H 11.095614 12.250378 13.925599 11.576192 9.491760 43 H 9.731311 11.175096 13.144388 11.548669 9.238915 44 H 6.034495 7.109513 9.064456 8.308948 6.115154 45 H 4.830490 5.527194 7.346014 6.681117 4.607134 46 H 5.808967 6.878079 8.454570 6.377213 4.041229 47 H 5.372692 6.965359 8.864417 7.543102 5.155833 48 H 6.703283 8.112592 9.924792 8.087691 5.702721 41 42 43 44 45 41 H 0.000000 42 H 4.291289 0.000000 43 H 4.953930 2.522943 0.000000 44 H 4.477062 5.989583 4.533647 0.000000 45 H 4.567109 7.200579 6.087148 1.772236 0.000000 46 H 3.494834 6.393032 6.056474 4.767274 4.408126 47 H 4.896584 6.872470 5.984037 4.909719 4.823197 48 H 3.556775 5.130748 4.542093 4.415795 4.737552 46 47 48 46 H 0.000000 47 H 1.775401 0.000000 48 H 1.774650 1.771091 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2295883 0.0722156 0.0655257 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2349022817 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-53453.chk" B after Tr= 0.000016 0.000005 -0.000008 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40649283. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 3281. Iteration 1 A*A^-1 deviation from orthogonality is 3.13D-15 for 2863 2403. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 3281. Iteration 1 A^-1*A deviation from orthogonality is 3.26D-15 for 2863 2403. Error on total polarization charges = 0.00935 SCF Done: E(RAPF) = -1794.20712089 A.U. after 3 cycles NFock= 3 Conv=0.89D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000001 0.000000228 0.000000029 2 9 0.000000263 0.000000819 0.000000452 3 9 -0.000000017 0.000000688 0.000000094 4 8 -0.000000031 0.000000079 -0.000000043 5 7 0.000000380 -0.000000137 0.000000590 6 7 0.000000261 -0.000000240 0.000000327 7 7 0.000000718 -0.000000133 0.000000660 8 7 -0.000000100 -0.000000078 -0.000000182 9 7 -0.000000477 -0.000001634 -0.000000894 10 6 0.000000427 -0.000000439 0.000000528 11 6 0.000000441 -0.000000031 0.000000631 12 6 0.000000325 0.000000199 0.000000341 13 6 0.000000039 0.000000258 0.000000141 14 6 -0.000000052 0.000000412 -0.000000005 15 6 -0.000000280 0.000000624 -0.000000205 16 6 -0.000000154 0.000000181 -0.000000034 17 6 -0.000000108 -0.000000111 -0.000000156 18 6 -0.000000135 -0.000000229 -0.000000267 19 6 -0.000000192 -0.000001527 -0.000000577 20 6 -0.000000218 -0.000000536 -0.000000422 21 6 -0.000000201 -0.000000777 -0.000000388 22 6 -0.000000422 -0.000000978 -0.000000441 23 6 -0.000000361 -0.000001102 -0.000000687 24 6 -0.000000319 -0.000000896 -0.000000753 25 6 -0.000000358 -0.000000560 -0.000000511 26 6 0.000000100 0.000000519 0.000000187 27 6 -0.000000006 0.000000497 0.000000150 28 6 0.000000037 0.000000742 0.000000144 29 6 0.000000145 0.000000959 0.000000365 30 6 0.000000185 0.000000995 0.000000500 31 6 0.000000183 0.000000775 0.000000333 32 1 0.000000486 -0.000000629 0.000000500 33 1 0.000000517 0.000000305 0.000000687 34 1 -0.000000077 -0.000000054 -0.000000111 35 1 0.000000050 0.000000599 0.000000160 36 1 -0.000000146 -0.000000180 -0.000000196 37 1 -0.000000106 -0.000000748 -0.000000268 38 1 -0.000000223 -0.000001236 -0.000000482 39 1 -0.000000386 -0.000000962 -0.000000709 40 1 -0.000000291 -0.000000461 -0.000000462 41 1 -0.000000059 0.000000307 -0.000000001 42 1 0.000000157 0.000001141 0.000000402 43 1 0.000000292 0.000001187 0.000000569 44 1 0.000000352 0.000000290 0.000000537 45 1 0.000000250 -0.000000041 0.000000264 46 1 -0.000000325 0.000000443 -0.000000336 47 1 -0.000000325 0.000000691 -0.000000299 48 1 -0.000000238 0.000000781 -0.000000159 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001634 RMS 0.000000497 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000241 RMS 0.000000041 Search for a local minimum. Step number 95 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 95 DE= 2.09D-11 DEPred=-8.16D-12 R=-2.56D+00 Trust test=-2.56D+00 RLast= 7.10D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 0 -1 -1 0 -1 ITU= -1 0 0 -1 0 -1 0 0 -1 -1 0 0 0 -1 -1 0 -1 0 -1 0 ITU= -1 -1 0 0 0 -1 -1 0 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 ITU= 0 -1 0 0 -1 -1 0 0 0 -1 0 0 -1 0 0 0 0 0 0 0 ITU= 0 0 1 0 0 1 1 -1 1 -1 1 -1 -1 1 0 Eigenvalues --- 0.00211 0.00249 0.00311 0.00388 0.00544 Eigenvalues --- 0.00799 0.00939 0.01262 0.01456 0.01638 Eigenvalues --- 0.01795 0.01928 0.02047 0.02068 0.02080 Eigenvalues --- 0.02129 0.02141 0.02154 0.02175 0.02185 Eigenvalues --- 0.02195 0.02202 0.02213 0.02229 0.02234 Eigenvalues --- 0.02255 0.02262 0.02287 0.02297 0.02412 Eigenvalues --- 0.02471 0.02494 0.03118 0.04580 0.04699 Eigenvalues --- 0.04893 0.05092 0.05493 0.05557 0.05580 Eigenvalues --- 0.05861 0.06047 0.06143 0.06630 0.07306 Eigenvalues --- 0.07382 0.08475 0.08585 0.09886 0.12598 Eigenvalues --- 0.15123 0.15505 0.15752 0.15936 0.15955 Eigenvalues --- 0.15994 0.16001 0.16002 0.16011 0.16018 Eigenvalues --- 0.16023 0.16118 0.16191 0.16943 0.18512 Eigenvalues --- 0.19095 0.19288 0.20775 0.22001 0.22028 Eigenvalues --- 0.22089 0.22775 0.22999 0.23377 0.23754 Eigenvalues --- 0.23965 0.24475 0.24685 0.24847 0.24973 Eigenvalues --- 0.25074 0.25168 0.25814 0.26328 0.26577 Eigenvalues --- 0.27217 0.28485 0.29395 0.29868 0.31007 Eigenvalues --- 0.32139 0.33553 0.34448 0.34494 0.34528 Eigenvalues --- 0.34645 0.34686 0.34822 0.34972 0.35351 Eigenvalues --- 0.35415 0.35440 0.35465 0.35495 0.35566 Eigenvalues --- 0.35687 0.35979 0.36072 0.36484 0.36990 Eigenvalues --- 0.39428 0.40876 0.41302 0.42131 0.42324 Eigenvalues --- 0.42870 0.44060 0.45311 0.45513 0.46490 Eigenvalues --- 0.46722 0.46812 0.47129 0.47340 0.47546 Eigenvalues --- 0.47927 0.48400 0.49177 0.51154 0.51430 Eigenvalues --- 0.52413 0.53700 0.54048 0.56160 0.59264 Eigenvalues --- 0.64774 0.67662 1.26550 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 95 94 93 92 91 90 89 88 87 86 RFO step: Lambda=-3.52276666D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.11239156D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002786 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28399 -0.00000 0.00000 -0.00000 -0.00000 3.28399 R2 3.24078 -0.00000 0.00000 -0.00000 -0.00000 3.24078 R3 2.56040 -0.00000 0.00000 -0.00000 -0.00000 2.56039 R4 2.54003 0.00000 0.00000 -0.00000 -0.00000 2.54003 R5 2.65202 0.00000 0.00000 -0.00000 -0.00000 2.65202 R6 1.84701 -0.00000 0.00000 -0.00000 -0.00000 1.84701 R7 2.55187 -0.00000 0.00000 -0.00000 -0.00000 2.55187 R8 2.54375 0.00000 0.00000 0.00000 0.00000 2.54375 R9 2.73198 -0.00000 0.00000 0.00000 0.00000 2.73198 R10 2.49770 -0.00000 0.00000 0.00000 0.00000 2.49770 R11 2.56659 -0.00000 0.00000 -0.00000 -0.00000 2.56659 R12 2.49785 0.00000 0.00000 0.00000 0.00000 2.49786 R13 2.46561 0.00000 0.00000 0.00000 0.00000 2.46561 R14 2.60519 -0.00000 0.00000 -0.00000 -0.00000 2.60519 R15 2.19787 -0.00000 0.00000 0.00000 0.00000 2.19787 R16 2.04441 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2.65026 R35 2.61765 0.00000 0.00000 -0.00000 -0.00000 2.61765 R36 2.05050 -0.00000 0.00000 -0.00000 -0.00000 2.05050 R37 2.65080 0.00000 0.00000 0.00000 0.00000 2.65080 R38 2.04971 0.00000 0.00000 -0.00000 -0.00000 2.04971 R39 2.64891 0.00000 0.00000 -0.00000 -0.00000 2.64891 R40 2.61958 0.00000 0.00000 0.00000 0.00000 2.61958 R41 2.04993 0.00000 0.00000 0.00000 0.00000 2.04993 R42 2.04882 -0.00000 0.00000 -0.00000 -0.00000 2.04882 R43 2.63789 -0.00000 0.00000 -0.00000 -0.00000 2.63789 R44 2.63943 0.00000 0.00000 -0.00000 -0.00000 2.63943 R45 2.62049 0.00000 0.00000 0.00000 0.00000 2.62049 R46 2.04610 0.00000 0.00000 0.00000 0.00000 2.04610 R47 2.61997 -0.00000 0.00000 0.00000 0.00000 2.61997 R48 2.62934 0.00000 0.00000 0.00000 0.00000 2.62934 R49 2.04877 0.00000 0.00000 0.00000 0.00000 2.04877 R50 2.61846 -0.00000 0.00000 -0.00000 -0.00000 2.61846 R51 2.04931 -0.00000 0.00000 -0.00000 -0.00000 2.04931 A1 1.56409 0.00000 0.00000 0.00000 0.00000 1.56409 A2 1.85758 0.00000 0.00000 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0.00000 2.09597 A59 2.09304 -0.00000 0.00000 -0.00000 -0.00000 2.09304 A60 2.09057 -0.00000 0.00000 0.00000 0.00000 2.09057 A61 2.09303 -0.00000 0.00000 0.00000 0.00000 2.09303 A62 2.09958 0.00000 0.00000 -0.00000 -0.00000 2.09958 A63 2.10886 0.00000 0.00000 0.00000 0.00000 2.10886 A64 2.08274 0.00000 0.00000 0.00000 0.00000 2.08274 A65 2.09156 -0.00000 0.00000 -0.00000 -0.00000 2.09156 A66 2.09976 -0.00000 0.00000 -0.00000 -0.00000 2.09976 A67 2.14152 0.00000 0.00000 -0.00000 -0.00000 2.14152 A68 2.04182 -0.00000 0.00000 0.00000 0.00000 2.04182 A69 2.09510 0.00000 0.00000 0.00000 0.00000 2.09510 A70 2.08655 -0.00000 0.00000 -0.00000 -0.00000 2.08655 A71 2.10154 0.00000 0.00000 -0.00000 -0.00000 2.10154 A72 2.07013 -0.00000 0.00000 -0.00000 -0.00000 2.07013 A73 2.07623 0.00000 0.00000 0.00000 0.00000 2.07623 A74 2.13682 -0.00000 0.00000 -0.00000 -0.00000 2.13682 A75 2.06226 0.00000 0.00000 0.00000 0.00000 2.06226 A76 2.10090 -0.00000 0.00000 0.00000 0.00000 2.10090 A77 2.12003 -0.00000 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0.00000 0.00000 0.01275 D103 0.00008 -0.00000 0.00000 0.00000 0.00000 0.00008 D104 3.14111 0.00000 0.00000 0.00000 0.00000 3.14111 D105 -0.01083 0.00000 0.00000 -0.00000 -0.00000 -0.01083 D106 3.12856 0.00000 0.00000 -0.00000 -0.00000 3.12856 D107 -3.13885 0.00000 0.00000 -0.00000 -0.00000 -3.13886 D108 0.00054 -0.00000 0.00000 -0.00000 -0.00000 0.00054 D109 3.14109 0.00000 0.00000 0.00000 0.00000 3.14109 D110 -0.00063 0.00000 0.00000 -0.00000 -0.00000 -0.00063 D111 0.00006 -0.00000 0.00000 0.00000 0.00000 0.00006 D112 3.14153 -0.00000 0.00000 -0.00000 -0.00000 3.14153 D113 -3.14116 -0.00000 0.00000 -0.00000 -0.00000 -3.14116 D114 0.00016 -0.00000 0.00000 -0.00000 -0.00000 0.00016 D115 0.00055 -0.00000 0.00000 0.00000 0.00000 0.00055 D116 -3.14131 -0.00000 0.00000 -0.00000 -0.00000 -3.14131 D117 0.00006 -0.00000 0.00000 -0.00000 -0.00000 0.00006 D118 -3.14080 -0.00000 0.00000 -0.00000 -0.00000 -3.14080 D119 -3.14126 -0.00000 0.00000 0.00000 0.00000 -3.14126 D120 0.00106 -0.00000 0.00000 0.00000 0.00000 0.00106 D121 3.13882 -0.00000 0.00000 0.00000 0.00000 3.13882 D122 -0.00061 0.00000 0.00000 0.00000 0.00000 -0.00061 D123 -0.00349 -0.00000 0.00000 0.00000 0.00000 -0.00349 D124 3.14026 0.00000 0.00000 0.00000 0.00000 3.14026 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000165 0.000006 NO RMS Displacement 0.000028 0.000004 NO Predicted change in Energy=-1.610228D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965005 7.977806 6.696180 2 9 0 -2.000555 10.814039 2.790447 3 9 0 2.384583 9.355865 -0.047437 4 8 0 1.084285 8.430113 4.473324 5 7 0 1.112238 11.209731 5.093613 6 7 0 2.117104 10.937283 5.953600 7 7 0 2.694616 12.634655 4.573016 8 7 0 -0.488044 7.380435 6.491701 9 7 0 3.764726 4.202469 11.976112 10 6 0 3.038857 11.816496 5.601010 11 6 0 1.474436 12.219233 4.280166 12 6 0 -0.110568 10.438706 5.111381 13 6 0 -0.054000 9.196429 4.179093 14 6 0 -1.351653 8.342121 4.377334 15 6 0 -1.365910 7.116382 3.454371 16 6 0 -1.473551 7.894175 5.808174 17 6 0 -2.183211 7.277918 8.052647 18 6 0 -0.863214 7.031637 7.771604 19 6 0 2.980870 4.684906 11.265098 20 6 0 0.124511 6.436285 8.682370 21 6 0 -0.109852 6.366541 10.063972 22 6 0 0.820451 5.791081 10.913777 23 6 0 2.016714 5.277022 10.391876 24 6 0 2.266440 5.348614 9.014414 25 6 0 1.326457 5.923459 8.173226 26 6 0 0.067771 9.647530 2.727444 27 6 0 1.184451 9.289979 1.969982 28 6 0 1.297006 9.716442 0.655295 29 6 0 0.330560 10.498854 0.042110 30 6 0 -0.788114 10.862854 0.785095 31 6 0 -0.898402 10.436321 2.098821 32 1 0 3.991812 11.872388 6.110091 33 1 0 0.826407 12.616652 3.511513 34 1 0 0.907645 7.989450 5.327673 35 1 0 -2.211413 8.975234 4.141371 36 1 0 -2.733405 7.070020 8.959112 37 1 0 -1.019854 6.780915 10.485375 38 1 0 0.631550 5.744476 11.980846 39 1 0 3.191786 4.951566 8.610892 40 1 0 1.515282 5.972398 7.106727 41 1 0 1.959301 8.679496 2.416373 42 1 0 0.452546 10.813412 -0.988220 43 1 0 -1.576571 11.472911 0.358251 44 1 0 -0.940308 11.089432 4.830616 45 1 0 -0.256497 10.114582 6.143205 46 1 0 -0.483929 6.497378 3.634080 47 1 0 -2.259256 6.513447 3.636414 48 1 0 -1.368450 7.423872 2.405823 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.922310 0.000000 3 F 8.717426 5.423033 0.000000 4 O 4.641382 4.246342 4.794275 0.000000 5 N 5.444031 3.892381 5.611245 2.848125 0.000000 6 N 5.927712 5.193827 6.211672 3.089310 1.350393 7 N 7.630557 5.341987 5.674078 4.503475 2.192111 8 N 2.556170 5.270352 7.410441 2.765481 4.379391 9 N 9.349874 12.701487 13.154012 9.019399 10.173800 10 C 7.209805 5.856608 6.195783 4.069351 2.082660 11 C 6.598141 4.033534 5.268338 3.814047 1.346097 12 C 4.088451 3.016564 5.831957 2.422650 1.445700 13 C 4.036672 2.886880 4.882178 1.403391 2.499968 14 C 2.848276 3.008265 5.879263 2.439416 3.847987 15 C 3.715976 3.810018 5.598584 2.961015 5.058047 16 C 1.737810 4.232022 7.163094 2.934549 4.264952 17 C 1.714949 6.342575 9.528587 4.981529 5.922416 18 C 2.543481 6.357046 8.779955 4.077638 5.341396 19 C 8.189727 11.584497 12.253443 7.984472 9.173459 20 C 3.983259 7.641688 9.478470 4.755269 6.053145 21 C 4.700010 8.732649 10.835075 6.077798 7.046592 22 C 6.074502 9.958749 11.631956 6.965165 7.957463 23 C 6.765348 10.226374 11.213899 6.770573 8.005417 24 C 6.297212 9.317504 9.909044 5.613788 7.145457 25 C 4.981832 7.997567 8.971083 4.475626 6.121648 26 C 5.266553 2.375434 3.626658 2.358708 3.021612 27 C 6.424697 3.624940 2.348326 2.648797 3.667115 28 C 7.594727 4.078909 1.344125 4.034506 4.686440 29 C 7.841752 3.617567 2.352329 4.948075 5.160818 30 C 6.928440 2.343892 3.609727 4.798660 4.721757 31 C 5.608107 1.354903 4.068389 3.687029 3.689122 32 H 7.994284 6.931710 6.843334 4.793952 3.124786 33 H 6.784969 3.429441 5.072156 4.303335 2.136391 34 H 4.107355 4.782619 5.739359 0.977393 3.235252 35 H 2.844260 2.291432 6.230102 3.356930 4.116600 36 H 2.449199 7.253080 10.608337 6.045403 6.846040 37 H 4.424269 8.742984 11.364888 6.579666 7.295980 38 H 6.771312 10.820900 12.680491 7.986269 8.805342 39 H 7.122523 9.757386 9.747620 5.801838 7.473982 40 H 4.925767 7.377864 7.961507 3.627800 5.625365 41 H 6.561852 4.514052 2.590116 2.249198 3.779844 42 H 8.875265 4.505112 2.596591 5.992302 6.130331 43 H 7.369725 2.555280 4.509679 5.768241 5.451845 44 H 4.154750 2.315654 6.152686 3.361341 2.072820 45 H 3.493939 3.843431 6.773109 2.724635 2.043143 46 H 4.209972 4.652465 5.472922 2.626612 5.185003 47 H 3.464765 4.390636 6.573837 3.943767 5.962004 48 H 4.611182 3.469975 4.882247 3.361992 5.264101 6 7 8 9 10 6 N 0.000000 7 N 2.262875 0.000000 8 N 4.441567 6.435644 0.000000 9 N 9.183847 11.271767 7.633104 0.000000 10 C 1.321727 1.358182 5.736810 9.957018 0.000000 11 C 2.203814 1.321808 5.670642 11.346432 2.086681 12 C 2.433194 3.602928 3.376506 10.051522 3.472307 13 C 3.300475 4.419442 2.972270 10.015779 4.295621 14 C 4.609963 5.902240 2.478147 10.052636 5.731076 15 C 5.742544 6.941944 3.172656 10.365056 6.789779 16 C 4.708976 6.432059 1.304747 8.894476 5.982419 17 C 6.024090 8.037143 2.306654 7.760794 7.340245 18 C 5.238464 7.367695 1.378609 6.862938 6.544654 19 C 8.249262 10.395404 6.487261 1.163064 9.107405 20 C 5.628108 7.868420 2.462858 5.393500 6.850901 21 C 6.538055 8.792320 3.732576 4.832375 7.715853 22 C 7.264163 9.515895 4.877803 3.510128 8.333813 23 C 7.193534 9.404969 5.090139 2.592299 8.170794 24 C 6.373704 8.543755 4.252006 3.511434 7.354008 25 C 5.539882 7.737799 2.871013 4.834140 6.654058 26 C 4.033771 4.385131 4.429253 11.351389 4.667884 27 C 4.410517 4.499249 5.185513 11.517952 4.796506 28 C 5.498640 5.081124 6.535057 12.831775 5.648395 29 C 6.191096 5.538909 7.210539 13.923303 6.322374 30 C 5.929525 5.442153 6.691983 13.795939 6.224803 31 C 4.919711 4.885089 5.366958 12.576429 5.447221 32 H 2.100819 2.150900 6.355500 9.658645 1.081856 33 H 3.232641 2.148794 6.166626 12.291527 3.146614 34 H 3.247198 5.033955 1.916718 8.167367 4.388970 35 H 5.086243 6.135699 3.322264 10.948822 6.145620 36 H 6.893204 8.925605 3.350541 7.716920 8.192977 37 H 6.903107 9.111507 4.073288 5.635857 8.104765 38 H 8.093195 10.325055 5.836143 3.492077 9.130545 39 H 6.636638 8.693762 4.891986 3.494869 7.497335 40 H 5.132444 7.224694 2.524705 5.648324 6.224303 41 H 4.199342 4.564546 4.928017 10.709432 4.598708 42 H 7.139675 6.266670 8.283675 14.924779 7.149345 43 H 6.725925 6.112032 7.453353 14.709299 6.993336 44 H 3.260676 3.958124 4.089060 10.982974 4.117751 45 H 2.519280 4.186327 2.765976 9.227466 3.748312 46 H 5.644316 6.975021 2.990954 9.638838 6.676215 47 H 6.640196 7.930149 3.470090 10.544172 7.749320 48 H 6.089324 6.953955 4.179881 11.327726 6.994906 11 12 13 14 15 11 C 0.000000 12 C 2.524566 0.000000 13 C 3.388757 1.554224 0.000000 14 C 4.798772 2.544560 1.566220 0.000000 15 C 5.898185 3.919107 2.563772 1.534438 0.000000 16 C 5.452665 2.969491 2.522875 1.504267 2.481317 17 C 7.212946 4.789308 4.818573 3.915603 4.673138 18 C 6.675769 4.387639 4.271684 3.671105 4.347227 19 C 10.383867 8.973931 8.931727 8.921170 9.263586 20 C 7.392170 5.369041 5.284862 4.934026 5.478673 21 C 8.379521 6.411761 6.530175 6.146774 6.769546 22 C 9.260326 7.492330 7.597173 7.345130 7.885387 23 C 9.265061 7.684526 7.632056 7.544233 7.934378 24 C 8.381275 6.840531 6.600792 6.599560 6.872630 25 C 7.403687 5.641576 5.345193 5.237461 5.562328 26 C 3.317123 2.518118 1.524993 2.537911 2.998429 27 C 3.741867 3.586786 2.534302 3.622928 3.665008 28 C 4.408529 4.728597 3.809564 4.770506 4.656851 29 C 4.714792 5.088783 4.354173 5.125963 5.095356 30 C 4.378860 4.399513 3.851638 4.424460 4.636263 31 C 3.683395 3.113873 2.564737 3.127736 3.616362 32 H 3.131471 4.458967 5.220929 6.634595 7.640525 33 H 1.081069 2.860236 3.594260 4.874957 5.921359 34 H 4.394267 2.661276 1.923745 2.476277 3.072549 35 H 4.912054 2.737923 2.169051 1.093480 2.154570 36 H 8.130981 5.747378 5.877875 4.951785 5.672245 37 H 8.619826 6.563996 6.821787 6.313131 7.047503 38 H 10.096207 8.353208 8.558815 8.276125 8.864127 39 H 8.632697 7.298002 6.942251 7.075431 7.214481 40 H 6.856680 5.154871 4.629046 4.613512 4.790581 41 H 4.029708 3.826518 2.725396 3.862850 3.818088 42 H 5.547656 6.136989 5.438046 6.176697 6.058996 43 H 5.024645 5.080452 4.701003 5.099555 5.348802 44 H 2.722211 1.091211 2.189403 2.814674 4.226147 45 H 3.301000 1.091335 2.177555 2.731169 4.177299 46 H 6.082124 4.225622 2.786890 2.169896 1.092406 47 H 6.849151 4.711693 3.515118 2.171809 1.093040 48 H 5.881381 4.241643 2.830941 2.174930 1.092708 16 17 18 19 20 16 C 0.000000 17 C 2.433321 0.000000 18 C 2.229695 1.371871 0.000000 19 C 7.740756 6.611451 5.699880 0.000000 20 C 3.597256 2.535839 1.469538 4.230437 0.000000 21 C 4.722833 3.029001 2.502970 3.717952 1.403073 22 C 5.979351 4.406669 3.774515 2.452440 2.424829 23 C 6.327856 5.207201 4.270654 1.429236 2.801202 24 C 5.545033 4.944350 3.764556 2.452855 2.425106 25 C 4.161398 3.763889 2.486768 3.718975 1.402459 26 C 3.865336 6.248181 5.757880 10.295889 6.765830 27 C 4.872880 7.237980 6.553767 10.527726 7.370427 28 C 6.127708 8.531068 7.906742 11.862532 8.750320 29 C 6.579259 8.992339 8.555218 12.914395 9.549922 30 C 5.874878 8.222856 7.968385 12.735884 9.099140 31 C 4.533498 6.861071 6.616160 11.495571 7.771085 32 H 6.766648 7.938109 7.054415 8.902584 7.150094 33 H 5.732909 7.627698 7.224651 11.299221 8.088718 34 H 2.431060 4.181525 3.166409 7.104315 3.778837 35 H 2.119283 4.263773 4.332874 9.803785 5.702936 36 H 3.492116 1.080562 2.215686 6.607517 2.940390 37 H 4.829223 2.742002 2.729826 4.583341 2.163138 38 H 6.866916 5.070017 4.648529 2.674751 3.408171 39 H 6.187047 5.883379 4.634019 2.675892 3.408471 40 H 3.783199 4.034600 2.687246 4.593216 2.152228 41 H 4.889327 7.133891 6.273797 9.762186 6.903706 42 H 7.643479 10.059036 9.631592 13.931792 10.620130 43 H 6.520707 8.784629 8.671308 13.631089 9.876854 44 H 3.383731 5.143339 5.012091 9.889194 6.133647 45 H 2.554148 3.924902 3.538974 8.136075 4.485799 46 H 2.767143 4.797973 4.189080 8.574516 5.085191 47 H 2.690778 4.482557 4.395139 9.433944 5.581216 48 H 3.436310 5.707168 5.403769 10.242328 6.526814 21 22 23 24 25 21 C 0.000000 22 C 1.385203 0.000000 23 C 2.411816 1.402741 0.000000 24 C 2.790074 2.427806 1.401745 0.000000 25 C 2.415414 2.790016 2.411793 1.386223 0.000000 26 C 8.038723 9.080461 9.035665 7.927220 6.716363 27 C 8.702550 9.610737 9.366151 8.144267 7.059310 28 C 10.085845 10.994181 10.725084 9.481170 8.420621 29 C 10.849317 11.857329 11.714448 10.524962 9.383021 30 C 10.333170 11.441178 11.461187 10.366235 9.135289 31 C 8.979340 10.111190 10.192695 9.150214 7.887605 32 H 7.922825 8.373483 8.107622 7.346538 6.837426 33 H 9.103581 10.068861 10.130468 9.229301 8.171930 34 H 5.108978 6.003748 5.850936 4.734173 3.541312 35 H 6.804340 8.074436 8.403728 7.546528 6.171362 36 H 2.932342 4.252798 5.275536 5.288170 4.291235 37 H 1.085076 2.133078 3.389864 3.874911 3.403885 38 H 2.147335 1.084662 2.159171 3.410175 3.874649 39 H 3.874843 3.410468 2.158384 1.084778 2.148391 40 H 3.397309 3.874183 3.395171 2.143039 1.084191 41 H 8.253297 9.046866 8.671146 7.397516 6.413859 42 H 11.926521 12.923494 12.751660 11.541530 10.421490 43 H 11.064687 12.224894 12.327788 11.278515 10.014880 44 H 7.098124 8.256976 8.570630 7.793869 6.557327 45 H 5.426023 6.527698 6.827934 6.109296 4.918560 46 H 6.442093 7.429284 7.308235 6.150788 4.920440 47 H 6.779013 7.935139 8.090052 7.124721 5.812752 48 H 7.832577 8.935468 8.935622 7.822570 6.540390 26 27 28 29 30 26 C 0.000000 27 C 1.395910 0.000000 28 C 2.410304 1.386701 0.000000 29 C 2.829280 2.430473 1.386428 0.000000 30 C 2.445868 2.787276 2.383030 1.391386 0.000000 31 C 1.396727 2.380961 2.724299 2.396730 1.385629 32 H 5.638297 5.629442 6.454834 7.218847 7.226510 33 H 3.163223 3.683920 4.097641 4.094837 3.621580 34 H 3.196218 3.611383 4.996521 5.879397 5.636227 35 H 2.765113 4.043005 5.001111 5.058357 4.105298 36 H 7.302317 8.314190 9.602142 10.032831 9.218693 37 H 8.341816 9.146927 10.517396 11.167294 10.526697 38 H 10.058684 10.634552 12.020293 12.854109 12.391855 39 H 8.150247 8.182476 9.464976 10.601087 10.584235 40 H 5.897457 6.123883 7.462338 8.473558 8.317765 41 H 2.147496 1.082750 2.148322 3.405875 3.869937 42 H 3.913246 3.406977 2.148860 1.084163 2.164793 43 H 3.413056 3.871190 3.380956 2.164689 1.084449 44 H 2.742013 3.991974 4.931934 4.989356 4.054718 45 H 3.462761 4.491335 5.717433 6.141307 5.436163 46 H 3.324126 3.653948 4.733630 5.438515 5.221744 47 H 4.007962 4.727076 5.638550 5.958996 5.404777 48 H 2.666613 3.192118 3.927452 4.234299 3.845795 31 32 33 34 35 31 C 0.000000 32 H 6.485890 0.000000 33 H 3.118415 4.162490 0.000000 34 H 4.435591 5.020107 4.971522 0.000000 35 H 2.833864 7.123859 4.783827 3.479598 0.000000 36 H 7.858932 8.741178 8.550656 5.223978 5.207010 37 H 9.149373 8.377529 9.278969 5.637171 6.817715 38 H 11.045750 9.127345 10.908454 7.027151 8.943020 39 H 9.445594 7.402150 9.505379 5.022507 8.084621 40 H 7.129628 6.475830 7.585923 2.757310 5.630153 41 H 3.369531 5.288593 4.240752 3.171405 4.523045 42 H 3.390734 8.002116 4.862000 6.933425 6.065334 43 H 2.136356 8.015619 4.126199 6.557514 4.577489 44 H 2.809096 5.155180 2.682110 3.643060 2.561367 45 H 4.107627 4.597729 3.789306 2.556659 3.021117 46 H 4.247832 7.419813 6.259194 2.651606 3.062893 47 H 4.427760 8.597278 6.840032 3.881779 2.513497 48 H 3.064318 7.889443 5.744990 3.746691 2.475770 36 37 38 39 40 36 H 0.000000 37 H 2.312859 0.000000 38 H 4.712840 2.457188 0.000000 39 H 6.302142 4.959649 4.305822 0.000000 40 H 4.763134 4.300683 4.958827 2.472909 0.000000 41 H 8.210928 8.808448 10.092393 7.334068 5.433687 42 H 11.095616 12.250403 13.925618 11.576167 9.491733 43 H 9.731317 11.175124 13.144409 11.548648 9.238892 44 H 6.034513 7.109567 9.064496 8.308917 6.115116 45 H 4.830503 5.527249 7.346054 6.681083 4.607089 46 H 5.808961 6.878070 8.454565 6.377232 4.041253 47 H 5.372682 6.965337 8.864402 7.543128 5.155865 48 H 6.703277 8.112587 9.924789 8.087703 5.702735 41 42 43 44 45 41 H 0.000000 42 H 4.291289 0.000000 43 H 4.953930 2.522942 0.000000 44 H 4.477063 5.989581 4.533645 0.000000 45 H 4.567111 7.200579 6.087146 1.772236 0.000000 46 H 3.494828 6.393026 6.056471 4.767278 4.408128 47 H 4.896580 6.872467 5.984036 4.909724 4.823196 48 H 3.556773 5.130744 4.542090 4.415797 4.737551 46 47 48 46 H 0.000000 47 H 1.775401 0.000000 48 H 1.774650 1.771091 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2295882 0.0722157 0.0655256 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2350849357 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-53453.chk" B after Tr= -0.000025 -0.000006 0.000011 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40649283. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1632. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 2421 615. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1632. Iteration 1 A^-1*A deviation from orthogonality is 3.54D-15 for 2849 2420. Error on total polarization charges = 0.00935 SCF Done: E(RAPF) = -1794.20712089 A.U. after 4 cycles NFock= 4 Conv=0.36D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000083 0.000000215 0.000000089 2 9 0.000000244 0.000000798 0.000000474 3 9 -0.000000038 0.000000716 0.000000075 4 8 0.000000025 0.000000046 -0.000000302 5 7 0.000000164 0.000000015 0.000000342 6 7 0.000000591 -0.000000393 0.000000554 7 7 0.000000381 -0.000000222 0.000000696 8 7 -0.000000225 0.000000020 -0.000000313 9 7 -0.000000520 -0.000001613 -0.000000938 10 6 0.000000480 -0.000000438 0.000000426 11 6 0.000000632 0.000000129 0.000000714 12 6 0.000000331 -0.000000038 0.000000289 13 6 0.000000141 0.000000500 0.000000148 14 6 -0.000000023 0.000000272 0.000000025 15 6 -0.000000252 0.000000611 -0.000000158 16 6 0.000000037 0.000000145 -0.000000104 17 6 -0.000000151 -0.000000015 -0.000000263 18 6 -0.000000197 -0.000000343 0.000000002 19 6 -0.000000334 -0.000001440 -0.000000707 20 6 -0.000000189 -0.000000533 -0.000000341 21 6 -0.000000183 -0.000000738 -0.000000480 22 6 -0.000000097 -0.000001089 -0.000000590 23 6 -0.000000426 -0.000001085 -0.000000579 24 6 -0.000000463 -0.000000875 -0.000000624 25 6 -0.000000256 -0.000000672 -0.000000436 26 6 0.000000141 0.000000518 0.000000214 27 6 0.000000090 0.000000475 0.000000066 28 6 -0.000000039 0.000000721 0.000000238 29 6 0.000000214 0.000000984 0.000000328 30 6 0.000000240 0.000000980 0.000000435 31 6 0.000000069 0.000000829 0.000000329 32 1 0.000000470 -0.000000628 0.000000492 33 1 0.000000525 0.000000283 0.000000729 34 1 -0.000000137 -0.000000149 0.000000163 35 1 0.000000021 0.000000662 0.000000129 36 1 -0.000000068 -0.000000226 -0.000000156 37 1 -0.000000122 -0.000000674 -0.000000262 38 1 -0.000000212 -0.000001199 -0.000000498 39 1 -0.000000426 -0.000000992 -0.000000698 40 1 -0.000000329 -0.000000480 -0.000000518 41 1 -0.000000081 0.000000338 -0.000000007 42 1 0.000000158 0.000001124 0.000000426 43 1 0.000000265 0.000001184 0.000000586 44 1 0.000000326 0.000000312 0.000000421 45 1 0.000000205 0.000000007 0.000000384 46 1 -0.000000329 0.000000468 -0.000000344 47 1 -0.000000339 0.000000685 -0.000000295 48 1 -0.000000231 0.000000804 -0.000000160 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001613 RMS 0.000000501 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000291 RMS 0.000000050 Search for a local minimum. Step number 96 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 96 DE= -1.91D-11 DEPred=-1.61D-11 R= 1.19D+00 Trust test= 1.19D+00 RLast= 9.74D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 0 -1 -1 0 ITU= -1 -1 0 0 -1 0 -1 0 0 -1 -1 0 0 0 -1 -1 0 -1 0 -1 ITU= 0 -1 -1 0 0 0 -1 -1 0 0 0 -1 0 -1 0 -1 0 -1 -1 0 ITU= -1 0 -1 0 0 -1 -1 0 0 0 -1 0 0 -1 0 0 0 0 0 0 ITU= 0 0 0 1 0 0 1 1 -1 1 -1 1 -1 -1 1 0 Eigenvalues --- 0.00213 0.00265 0.00299 0.00393 0.00486 Eigenvalues --- 0.00810 0.00945 0.01278 0.01453 0.01639 Eigenvalues --- 0.01795 0.01928 0.02048 0.02067 0.02080 Eigenvalues --- 0.02129 0.02142 0.02154 0.02175 0.02186 Eigenvalues --- 0.02195 0.02202 0.02213 0.02229 0.02234 Eigenvalues --- 0.02255 0.02264 0.02286 0.02300 0.02413 Eigenvalues --- 0.02472 0.02497 0.03119 0.04592 0.04691 Eigenvalues --- 0.04892 0.05098 0.05491 0.05560 0.05583 Eigenvalues --- 0.05798 0.06079 0.06150 0.06630 0.07293 Eigenvalues --- 0.07399 0.08475 0.08612 0.09896 0.12592 Eigenvalues --- 0.15102 0.15498 0.15787 0.15937 0.15952 Eigenvalues --- 0.15994 0.16001 0.16002 0.16012 0.16018 Eigenvalues --- 0.16022 0.16114 0.16178 0.16937 0.18581 Eigenvalues --- 0.19132 0.19289 0.20770 0.21972 0.22050 Eigenvalues --- 0.22264 0.22809 0.23005 0.23366 0.23749 Eigenvalues --- 0.23963 0.24508 0.24685 0.24848 0.24972 Eigenvalues --- 0.25077 0.25170 0.25811 0.26360 0.26562 Eigenvalues --- 0.27201 0.28483 0.29395 0.29864 0.30995 Eigenvalues --- 0.32152 0.33556 0.34446 0.34498 0.34530 Eigenvalues --- 0.34657 0.34685 0.34817 0.34961 0.35350 Eigenvalues --- 0.35415 0.35441 0.35465 0.35496 0.35569 Eigenvalues --- 0.35686 0.35978 0.36070 0.36490 0.37012 Eigenvalues --- 0.39453 0.40912 0.41216 0.42120 0.42335 Eigenvalues --- 0.42889 0.44145 0.45337 0.45640 0.46535 Eigenvalues --- 0.46758 0.46828 0.47131 0.47309 0.47539 Eigenvalues --- 0.47929 0.48408 0.49149 0.51322 0.51455 Eigenvalues --- 0.52573 0.53741 0.54069 0.56147 0.59226 Eigenvalues --- 0.64712 0.67650 1.26601 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 96 95 94 93 92 91 90 89 88 87 RFO step: Lambda=-4.06946242D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.13425856D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002886 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28399 0.00000 0.00000 0.00000 0.00000 3.28399 R2 3.24078 -0.00000 0.00000 0.00000 0.00000 3.24078 R3 2.56039 0.00000 0.00000 0.00000 0.00000 2.56040 R4 2.54003 -0.00000 0.00000 0.00000 0.00000 2.54003 R5 2.65202 0.00000 0.00000 0.00000 0.00000 2.65202 R6 1.84701 0.00000 0.00000 0.00000 0.00000 1.84701 R7 2.55187 0.00000 0.00000 0.00000 0.00000 2.55187 R8 2.54375 -0.00000 0.00000 0.00000 0.00000 2.54375 R9 2.73198 -0.00000 0.00000 -0.00000 -0.00000 2.73198 R10 2.49770 -0.00000 0.00000 -0.00000 -0.00000 2.49770 R11 2.56659 -0.00000 0.00000 0.00000 0.00000 2.56659 R12 2.49786 -0.00000 0.00000 -0.00000 -0.00000 2.49785 R13 2.46561 -0.00000 0.00000 -0.00000 -0.00000 2.46561 R14 2.60519 0.00000 0.00000 0.00000 0.00000 2.60519 R15 2.19787 -0.00000 0.00000 -0.00000 -0.00000 2.19787 R16 2.04441 -0.00000 0.00000 -0.00000 -0.00000 2.04441 R17 2.04293 -0.00000 0.00000 0.00000 0.00000 2.04293 R18 2.93706 -0.00000 0.00000 -0.00000 -0.00000 2.93706 R19 2.06209 0.00000 0.00000 0.00000 0.00000 2.06209 R20 2.06233 0.00000 0.00000 0.00000 0.00000 2.06233 R21 2.95973 0.00000 0.00000 0.00000 0.00000 2.95973 R22 2.88182 0.00000 0.00000 -0.00000 -0.00000 2.88182 R23 2.89967 -0.00000 0.00000 -0.00000 -0.00000 2.89967 R24 2.84265 0.00000 0.00000 -0.00000 -0.00000 2.84265 R25 2.06638 0.00000 0.00000 0.00000 0.00000 2.06638 R26 2.06435 -0.00000 0.00000 -0.00000 -0.00000 2.06435 R27 2.06555 0.00000 0.00000 0.00000 0.00000 2.06555 R28 2.06492 0.00000 0.00000 0.00000 0.00000 2.06492 R29 2.59246 -0.00000 0.00000 -0.00000 -0.00000 2.59246 R30 2.04197 0.00000 0.00000 0.00000 0.00000 2.04197 R31 2.77702 -0.00000 0.00000 -0.00000 -0.00000 2.77702 R32 2.70086 -0.00000 0.00000 0.00000 0.00000 2.70086 R33 2.65142 -0.00000 0.00000 -0.00000 -0.00000 2.65142 R34 2.65026 -0.00000 0.00000 0.00000 0.00000 2.65026 R35 2.61765 0.00000 0.00000 0.00000 0.00000 2.61765 R36 2.05050 0.00000 0.00000 0.00000 0.00000 2.05050 R37 2.65080 -0.00000 0.00000 -0.00000 -0.00000 2.65080 R38 2.04971 0.00000 0.00000 0.00000 0.00000 2.04971 R39 2.64891 -0.00000 0.00000 0.00000 0.00000 2.64891 R40 2.61958 -0.00000 0.00000 -0.00000 -0.00000 2.61958 R41 2.04993 0.00000 0.00000 -0.00000 -0.00000 2.04993 R42 2.04882 0.00000 0.00000 0.00000 0.00000 2.04882 R43 2.63789 0.00000 0.00000 0.00000 0.00000 2.63789 R44 2.63943 0.00000 0.00000 0.00000 0.00000 2.63943 R45 2.62049 -0.00000 0.00000 -0.00000 -0.00000 2.62049 R46 2.04610 -0.00000 0.00000 -0.00000 -0.00000 2.04610 R47 2.61997 -0.00000 0.00000 -0.00000 -0.00000 2.61997 R48 2.62934 0.00000 0.00000 -0.00000 -0.00000 2.62934 R49 2.04877 -0.00000 0.00000 -0.00000 -0.00000 2.04877 R50 2.61846 0.00000 0.00000 0.00000 0.00000 2.61846 R51 2.04931 0.00000 0.00000 0.00000 0.00000 2.04931 A1 1.56409 0.00000 0.00000 -0.00000 -0.00000 1.56409 A2 1.85758 -0.00000 0.00000 0.00000 0.00000 1.85758 A3 1.91338 -0.00000 0.00000 -0.00000 -0.00000 1.91338 A4 2.11061 0.00000 0.00000 0.00000 0.00000 2.11061 A5 2.25878 -0.00000 0.00000 -0.00000 -0.00000 2.25878 A6 1.78734 -0.00000 0.00000 -0.00000 -0.00000 1.78733 A7 1.78476 0.00000 0.00000 -0.00000 -0.00000 1.78476 A8 1.96107 0.00000 0.00000 -0.00000 -0.00000 1.96107 A9 2.01072 0.00000 0.00000 0.00000 0.00000 2.01072 A10 2.12132 -0.00000 0.00000 0.00000 0.00000 2.12132 A11 2.15113 -0.00000 0.00000 -0.00000 -0.00000 2.15113 A12 1.92858 0.00000 0.00000 0.00000 0.00000 1.92858 A13 2.14607 -0.00000 0.00000 -0.00000 -0.00000 2.14607 A14 2.20848 -0.00000 0.00000 -0.00000 -0.00000 2.20848 A15 1.96939 0.00000 0.00000 0.00000 0.00000 1.96939 A16 1.89858 -0.00000 0.00000 -0.00000 -0.00000 1.89858 A17 1.85784 -0.00000 0.00000 0.00000 0.00000 1.85784 A18 1.92835 -0.00000 0.00000 -0.00000 -0.00000 1.92835 A19 1.91199 -0.00000 0.00000 0.00000 0.00000 1.91199 A20 1.89515 0.00000 0.00000 -0.00000 -0.00000 1.89515 A21 1.91794 0.00000 0.00000 0.00000 0.00000 1.91794 A22 1.92584 0.00000 0.00000 -0.00000 -0.00000 1.92584 A23 1.87165 -0.00000 0.00000 0.00000 0.00000 1.87165 A24 1.90700 -0.00000 0.00000 -0.00000 -0.00000 1.90699 A25 1.91502 0.00000 0.00000 -0.00000 -0.00000 1.91502 A26 1.92623 0.00000 0.00000 0.00000 0.00000 1.92623 A27 1.94689 0.00000 0.00000 -0.00000 -0.00000 1.94689 A28 1.92833 -0.00000 0.00000 -0.00000 -0.00000 1.92833 A29 1.88421 -0.00000 0.00000 0.00000 0.00000 1.88421 A30 1.91082 0.00000 0.00000 0.00000 0.00000 1.91082 A31 1.90224 0.00000 0.00000 0.00000 0.00000 1.90224 A32 1.89015 -0.00000 0.00000 0.00000 0.00000 1.89015 A33 1.92431 -0.00000 0.00000 0.00000 0.00000 1.92431 A34 1.92629 0.00000 0.00000 0.00000 0.00000 1.92629 A35 1.93096 -0.00000 0.00000 -0.00000 -0.00000 1.93095 A36 1.89643 0.00000 0.00000 0.00000 0.00000 1.89643 A37 1.89567 0.00000 0.00000 -0.00000 -0.00000 1.89567 A38 1.88930 0.00000 0.00000 0.00000 0.00000 1.88930 A39 1.98177 -0.00000 0.00000 -0.00000 -0.00000 1.98177 A40 2.14274 0.00000 0.00000 0.00000 0.00000 2.14274 A41 2.15838 -0.00000 0.00000 -0.00000 -0.00000 2.15838 A42 1.92822 0.00000 0.00000 -0.00000 -0.00000 1.92822 A43 2.10590 0.00000 0.00000 0.00000 0.00000 2.10590 A44 2.24880 -0.00000 0.00000 -0.00000 -0.00000 2.24879 A45 1.98955 -0.00000 0.00000 0.00000 0.00000 1.98955 A46 2.08861 -0.00000 0.00000 -0.00000 -0.00000 2.08860 A47 2.20493 0.00000 0.00000 -0.00000 -0.00000 2.20493 A48 2.11548 -0.00000 0.00000 -0.00000 -0.00000 2.11548 A49 2.09345 0.00000 0.00000 -0.00000 -0.00000 2.09345 A50 2.07426 0.00000 0.00000 0.00000 0.00000 2.07426 A51 2.10897 -0.00000 0.00000 -0.00000 -0.00000 2.10897 A52 2.09847 0.00000 0.00000 -0.00000 -0.00000 2.09847 A53 2.07560 0.00000 0.00000 0.00000 0.00000 2.07560 A54 2.09063 0.00000 0.00000 -0.00000 -0.00000 2.09063 A55 2.09951 -0.00000 0.00000 0.00000 0.00000 2.09951 A56 2.09301 -0.00000 0.00000 -0.00000 -0.00000 2.09301 A57 2.09417 0.00000 0.00000 0.00000 0.00000 2.09417 A58 2.09597 -0.00000 0.00000 -0.00000 -0.00000 2.09597 A59 2.09304 0.00000 0.00000 0.00000 0.00000 2.09304 A60 2.09057 0.00000 0.00000 -0.00000 -0.00000 2.09057 A61 2.09303 -0.00000 0.00000 -0.00000 -0.00000 2.09303 A62 2.09958 0.00000 0.00000 0.00000 0.00000 2.09958 A63 2.10886 -0.00000 0.00000 -0.00000 -0.00000 2.10886 A64 2.08274 0.00000 0.00000 -0.00000 -0.00000 2.08274 A65 2.09156 0.00000 0.00000 0.00000 0.00000 2.09156 A66 2.09976 0.00000 0.00000 0.00000 0.00000 2.09976 A67 2.14152 -0.00000 0.00000 0.00000 0.00000 2.14152 A68 2.04182 -0.00000 0.00000 -0.00000 -0.00000 2.04182 A69 2.09510 -0.00000 0.00000 -0.00000 -0.00000 2.09510 A70 2.08655 -0.00000 0.00000 0.00000 0.00000 2.08655 A71 2.10154 0.00000 0.00000 0.00000 0.00000 2.10154 A72 2.07013 0.00000 0.00000 0.00000 0.00000 2.07013 A73 2.07623 -0.00000 0.00000 -0.00000 -0.00000 2.07623 A74 2.13682 0.00000 0.00000 0.00000 0.00000 2.13682 A75 2.06226 -0.00000 0.00000 -0.00000 -0.00000 2.06226 A76 2.10090 -0.00000 0.00000 -0.00000 -0.00000 2.10090 A77 2.12003 0.00000 0.00000 0.00000 0.00000 2.12003 A78 2.08259 0.00000 0.00000 0.00000 0.00000 2.08259 A79 2.11945 0.00000 0.00000 0.00000 0.00000 2.11945 A80 2.08114 -0.00000 0.00000 -0.00000 -0.00000 2.08114 A81 2.08334 0.00000 0.00000 0.00000 0.00000 2.08334 A82 2.05206 0.00000 0.00000 -0.00000 -0.00000 2.05206 A83 2.14778 -0.00000 0.00000 0.00000 0.00000 2.14778 A84 3.14103 0.00000 0.00000 0.00000 0.00000 3.14103 A85 3.14245 0.00000 0.00000 0.00000 0.00000 3.14245 D1 0.00082 0.00000 0.00000 0.00000 0.00000 0.00082 D2 3.11686 0.00000 0.00000 0.00000 0.00000 3.11687 D3 0.00676 -0.00000 0.00000 -0.00000 -0.00000 0.00676 D4 -3.11186 -0.00000 0.00000 0.00000 0.00000 -3.11186 D5 1.27053 -0.00000 0.00000 -0.00000 -0.00000 1.27052 D6 -0.83348 0.00000 0.00000 -0.00000 -0.00000 -0.83348 D7 -2.93206 -0.00000 0.00000 -0.00000 -0.00000 -2.93207 D8 0.00187 -0.00000 0.00000 -0.00000 -0.00000 0.00187 D9 3.11518 -0.00000 0.00000 0.00000 0.00000 3.11518 D10 -0.00285 -0.00000 0.00000 0.00000 0.00000 -0.00285 D11 -3.13384 0.00000 0.00000 0.00000 0.00000 -3.13384 D12 -3.11304 -0.00000 0.00000 -0.00000 -0.00000 -3.11304 D13 0.03915 0.00000 0.00000 -0.00000 -0.00000 0.03915 D14 -1.56343 0.00000 0.00000 0.00002 0.00002 -1.56341 D15 2.57338 0.00000 0.00000 0.00002 0.00002 2.57341 D16 0.53429 0.00000 0.00000 0.00002 0.00002 0.53432 D17 1.54368 0.00000 0.00000 0.00002 0.00002 1.54371 D18 -0.60269 0.00000 0.00000 0.00003 0.00003 -0.60266 D19 -2.64178 0.00000 0.00000 0.00003 0.00003 -2.64175 D20 -0.00034 0.00000 0.00000 0.00000 0.00000 -0.00034 D21 3.13367 -0.00000 0.00000 0.00000 0.00000 3.13368 D22 -0.00129 -0.00000 0.00000 -0.00000 -0.00000 -0.00129 D23 -3.13516 0.00000 0.00000 0.00000 0.00000 -3.13516 D24 0.00243 0.00000 0.00000 -0.00000 -0.00000 0.00243 D25 3.13295 0.00000 0.00000 0.00000 0.00000 3.13295 D26 -0.00822 -0.00000 0.00000 -0.00000 -0.00000 -0.00822 D27 -3.12400 -0.00000 0.00000 -0.00000 -0.00000 -3.12400 D28 0.01375 -0.00000 0.00000 0.00000 0.00000 0.01375 D29 3.14111 0.00000 0.00000 -0.00000 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0.00000 0.00000 -0.00000 -0.00000 0.00008 D104 3.14111 -0.00000 0.00000 -0.00000 -0.00000 3.14111 D105 -0.01083 -0.00000 0.00000 0.00000 0.00000 -0.01083 D106 3.12856 -0.00000 0.00000 0.00000 0.00000 3.12856 D107 -3.13886 -0.00000 0.00000 0.00000 0.00000 -3.13885 D108 0.00054 -0.00000 0.00000 0.00000 0.00000 0.00054 D109 3.14109 -0.00000 0.00000 -0.00000 -0.00000 3.14109 D110 -0.00063 -0.00000 0.00000 0.00000 0.00000 -0.00063 D111 0.00006 0.00000 0.00000 -0.00000 -0.00000 0.00006 D112 3.14153 0.00000 0.00000 0.00000 0.00000 3.14153 D113 -3.14116 -0.00000 0.00000 0.00000 0.00000 -3.14116 D114 0.00016 0.00000 0.00000 0.00000 0.00000 0.00016 D115 0.00055 -0.00000 0.00000 -0.00000 -0.00000 0.00055 D116 -3.14131 -0.00000 0.00000 0.00000 0.00000 -3.14131 D117 0.00006 0.00000 0.00000 0.00000 0.00000 0.00006 D118 -3.14080 0.00000 0.00000 0.00000 0.00000 -3.14080 D119 -3.14126 0.00000 0.00000 -0.00000 -0.00000 -3.14126 D120 0.00106 0.00000 0.00000 -0.00000 -0.00000 0.00106 D121 3.13882 0.00000 0.00000 -0.00000 -0.00000 3.13882 D122 -0.00061 -0.00000 0.00000 -0.00000 -0.00000 -0.00061 D123 -0.00349 0.00000 0.00000 -0.00000 -0.00000 -0.00349 D124 3.14026 -0.00000 0.00000 -0.00000 -0.00000 3.14026 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000170 0.000006 NO RMS Displacement 0.000029 0.000004 NO Predicted change in Energy=-1.696374D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965002 7.977808 6.696177 2 9 0 -2.000555 10.814030 2.790447 3 9 0 2.384596 9.355882 -0.047431 4 8 0 1.084289 8.430108 4.473324 5 7 0 1.112230 11.209735 5.093614 6 7 0 2.117112 10.937279 5.953579 7 7 0 2.694584 12.634688 4.573023 8 7 0 -0.488042 7.380426 6.491698 9 7 0 3.764717 4.202455 11.976112 10 6 0 3.038849 11.816510 5.600994 11 6 0 1.474404 12.219258 4.280183 12 6 0 -0.110569 10.438698 5.111384 13 6 0 -0.053996 9.196425 4.179093 14 6 0 -1.351648 8.342113 4.377330 15 6 0 -1.365899 7.116374 3.454368 16 6 0 -1.473549 7.894169 5.808170 17 6 0 -2.183208 7.277923 8.052647 18 6 0 -0.863213 7.031636 7.771602 19 6 0 2.980862 4.684895 11.265098 20 6 0 0.124511 6.436283 8.682369 21 6 0 -0.109832 6.366585 10.063976 22 6 0 0.820469 5.791122 10.913783 23 6 0 2.016709 5.277015 10.391876 24 6 0 2.266415 5.348562 9.014408 25 6 0 1.326434 5.923410 8.173219 26 6 0 0.067776 9.647530 2.727446 27 6 0 1.184460 9.289986 1.969985 28 6 0 1.297015 9.716452 0.655300 29 6 0 0.330567 10.498861 0.042115 30 6 0 -0.788110 10.862854 0.785098 31 6 0 -0.898398 10.436318 2.098822 32 1 0 3.991812 11.872402 6.110062 33 1 0 0.826359 12.616687 3.511549 34 1 0 0.907649 7.989445 5.327673 35 1 0 -2.211409 8.975224 4.141364 36 1 0 -2.733400 7.070027 8.959113 37 1 0 -1.019814 6.780998 10.485382 38 1 0 0.631585 5.744553 11.980856 39 1 0 3.191743 4.951476 8.610883 40 1 0 1.515243 5.972315 7.106715 41 1 0 1.959312 8.679505 2.416377 42 1 0 0.452554 10.813421 -0.988215 43 1 0 -1.576569 11.472908 0.358253 44 1 0 -0.940314 11.089419 4.830621 45 1 0 -0.256495 10.114572 6.143208 46 1 0 -0.483917 6.497373 3.634079 47 1 0 -2.259244 6.513436 3.636407 48 1 0 -1.368435 7.423864 2.405819 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.922301 0.000000 3 F 8.717427 5.423033 0.000000 4 O 4.641381 4.246342 4.794276 0.000000 5 N 5.444022 3.892375 5.611241 2.848133 0.000000 6 N 5.927715 5.193821 6.211642 3.089302 1.350393 7 N 7.630546 5.341975 5.674087 4.503496 2.192111 8 N 2.556170 5.270350 7.410444 2.765482 4.379396 9 N 9.349873 12.701485 13.154016 9.019400 10.173812 10 C 7.209805 5.856597 6.195760 4.069356 2.082660 11 C 6.598125 4.033524 5.268360 3.814073 1.346097 12 C 4.088440 3.016565 5.831956 2.422652 1.445700 13 C 4.036669 2.886880 4.882178 1.403391 2.499969 14 C 2.848277 3.008264 5.879265 2.439416 3.847988 15 C 3.715983 3.810019 5.598589 2.961012 5.058048 16 C 1.737811 4.232018 7.163096 2.934549 4.264952 17 C 1.714949 6.342568 9.528589 4.981528 5.922409 18 C 2.543481 6.357040 8.779958 4.077638 5.341395 19 C 8.189726 11.584495 12.253447 7.984473 9.173469 20 C 3.983259 7.641683 9.478473 4.755268 6.053148 21 C 4.700011 8.732630 10.835064 6.077783 7.046562 22 C 6.074502 9.958733 11.631948 6.965153 7.957440 23 C 6.765346 10.226371 11.213903 6.770573 8.005425 24 C 6.297209 9.317514 9.909062 5.613804 7.145496 25 C 4.981829 7.997578 8.971101 4.475644 6.121689 26 C 5.266550 2.375434 3.626658 2.358708 3.021609 27 C 6.424698 3.624940 2.348326 2.648798 3.667112 28 C 7.594727 4.078909 1.344125 4.034506 4.686435 29 C 7.841750 3.617567 2.352329 4.948076 5.160812 30 C 6.928435 2.343892 3.609727 4.798661 4.721750 31 C 5.608101 1.354903 4.068389 3.687029 3.689116 32 H 7.994289 6.931699 6.843299 4.793953 3.124786 33 H 6.784945 3.429431 5.072208 4.303369 2.136391 34 H 4.107355 4.782619 5.739361 0.977393 3.235259 35 H 2.844260 2.291429 6.230101 3.356930 4.116600 36 H 2.449201 7.253073 10.608339 6.045402 6.846031 37 H 4.424272 8.742953 11.364866 6.579639 7.295922 38 H 6.771314 10.820877 12.680474 7.986250 8.805302 39 H 7.122520 9.757406 9.747650 5.801865 7.474046 40 H 4.925762 7.377887 7.961540 3.627840 5.625439 41 H 6.561855 4.514052 2.590116 2.249199 3.779842 42 H 8.875263 4.505112 2.596590 5.992302 6.130325 43 H 7.369719 2.555279 4.509679 5.768241 5.451838 44 H 4.154731 2.315655 6.152687 3.361341 2.072818 45 H 3.493930 3.843435 6.773107 2.724635 2.043144 46 H 4.209978 4.652466 5.472929 2.626608 5.185005 47 H 3.464776 4.390635 6.573842 3.943764 5.962005 48 H 4.611188 3.469977 4.882250 3.361988 5.264101 6 7 8 9 10 6 N 0.000000 7 N 2.262876 0.000000 8 N 4.441577 6.435658 0.000000 9 N 9.183864 11.271800 7.633103 0.000000 10 C 1.321727 1.358182 5.736824 9.957050 0.000000 11 C 2.203814 1.321808 5.670651 11.346453 2.086681 12 C 2.433195 3.602927 3.376504 10.051521 3.472307 13 C 3.300468 4.419449 2.972270 10.015778 4.295619 14 C 4.609962 5.902244 2.478146 10.052634 5.731078 15 C 5.742538 6.941952 3.172653 10.365050 6.789778 16 C 4.708982 6.432064 1.304747 8.894475 5.982426 17 C 6.024095 8.037137 2.306655 7.760792 7.340249 18 C 5.238473 7.367701 1.378609 6.862937 6.544665 19 C 8.249279 10.395434 6.487260 1.163064 9.107435 20 C 5.628119 7.868432 2.462858 5.393499 6.850918 21 C 6.538034 8.792294 3.732572 4.832375 7.715833 22 C 7.264147 9.515878 4.877799 3.510128 8.333800 23 C 7.193549 9.404994 5.090138 2.592299 8.170821 24 C 6.373753 8.543820 4.252008 3.511433 7.354074 25 C 5.539933 7.737861 2.871016 4.834140 6.654121 26 C 4.033754 4.385133 4.429253 11.351389 4.667872 27 C 4.410492 4.499257 5.185515 11.517954 4.796489 28 C 5.498613 5.081128 6.535058 12.831777 5.648374 29 C 6.191072 5.538905 7.210540 13.923305 6.322352 30 C 5.929507 5.442144 6.691982 13.795940 6.224784 31 C 4.919697 4.885082 5.366956 12.576428 5.447207 32 H 2.100819 2.150900 6.355516 9.658685 1.081856 33 H 3.232641 2.148794 6.166633 12.291545 3.146614 34 H 3.247197 5.033976 1.916719 8.167367 4.388980 35 H 5.086244 6.135697 3.322265 10.948821 6.145619 36 H 6.893210 8.925595 3.350540 7.716915 8.192980 37 H 6.903058 9.111445 4.073280 5.635858 8.104713 38 H 8.093162 10.325014 5.836138 3.492077 9.130510 39 H 6.636711 8.693862 4.891990 3.494868 7.497433 40 H 5.132528 7.224795 2.524713 5.648324 6.224403 41 H 4.199315 4.564562 4.928021 10.709435 4.598694 42 H 7.139650 6.266664 8.283675 14.924781 7.149321 43 H 6.725909 6.112018 7.453351 14.709299 6.993317 44 H 3.260680 3.958117 4.089053 10.982971 4.117751 45 H 2.519289 4.186327 2.765974 9.227462 3.748317 46 H 5.644307 6.975036 2.990951 9.638830 6.676215 47 H 6.640193 7.930156 3.470088 10.544165 7.749321 48 H 6.089313 6.953962 4.179878 11.327720 6.994901 11 12 13 14 15 11 C 0.000000 12 C 2.524565 0.000000 13 C 3.388768 1.554223 0.000000 14 C 4.798777 2.544559 1.566221 0.000000 15 C 5.898196 3.919106 2.563772 1.534438 0.000000 16 C 5.452666 2.969488 2.522874 1.504266 2.481318 17 C 7.212933 4.789297 4.818569 3.915603 4.673143 18 C 6.675768 4.387631 4.271682 3.671104 4.347228 19 C 10.383886 8.973929 8.931726 8.921168 9.263581 20 C 7.392175 5.369034 5.284860 4.934025 5.478672 21 C 8.379490 6.411730 6.530158 6.146769 6.769550 22 C 9.260303 7.492305 7.597159 7.345125 7.885389 23 C 9.265076 7.684522 7.632055 7.544231 7.934374 24 C 8.381326 6.840551 6.600805 6.599562 6.872620 25 C 7.403737 5.641599 5.345209 5.237464 5.562317 26 C 3.317135 2.518118 1.524993 2.537912 2.998431 27 C 3.741887 3.586785 2.534302 3.622929 3.665011 28 C 4.408547 4.728596 3.809564 4.770507 4.656855 29 C 4.714802 5.088783 4.354173 5.125964 5.095359 30 C 4.378861 4.399514 3.851638 4.424459 4.636265 31 C 3.683396 3.113874 2.564737 3.127735 3.616364 32 H 3.131471 4.458968 5.220925 6.634596 7.640522 33 H 1.081069 2.860234 3.594278 4.874964 5.921377 34 H 4.394288 2.661276 1.923746 2.476278 3.072547 35 H 4.912051 2.737924 2.169052 1.093480 2.154570 36 H 8.130965 5.747366 5.877871 4.951786 5.672251 37 H 8.619761 6.563943 6.821757 6.313121 7.047511 38 H 10.096163 8.353170 8.558794 8.276119 8.864132 39 H 8.632779 7.298039 6.942274 7.075436 7.214467 40 H 6.856767 5.154919 4.629079 4.613519 4.790562 41 H 4.029735 3.826517 2.725396 3.862852 3.818092 42 H 5.547664 6.136989 5.438046 6.176697 6.058999 43 H 5.024640 5.080453 4.701002 5.099553 5.348803 44 H 2.722201 1.091212 2.189401 2.814669 4.226143 45 H 3.300996 1.091336 2.177555 2.731171 4.177299 46 H 6.082141 4.225620 2.786890 2.169896 1.092406 47 H 6.849159 4.711692 3.515118 2.171809 1.093040 48 H 5.881393 4.241643 2.830940 2.174930 1.092708 16 17 18 19 20 16 C 0.000000 17 C 2.433321 0.000000 18 C 2.229695 1.371871 0.000000 19 C 7.740754 6.611449 5.699879 0.000000 20 C 3.597256 2.535838 1.469538 4.230436 0.000000 21 C 4.722830 3.029005 2.502969 3.717952 1.403073 22 C 5.979348 4.406671 3.774514 2.452439 2.424829 23 C 6.327855 5.207199 4.270653 1.429236 2.801201 24 C 5.545034 4.944346 3.764555 2.452855 2.425105 25 C 4.161400 3.763885 2.486768 3.718974 1.402459 26 C 3.865336 6.248178 5.757878 10.295889 6.765829 27 C 4.872882 7.237980 6.553768 10.527728 7.370428 28 C 6.127709 8.531068 7.906743 11.862535 8.750321 29 C 6.579259 8.992338 8.555217 12.914396 9.549922 30 C 5.874876 8.222852 7.968382 12.735884 9.099138 31 C 4.533496 6.861066 6.616157 11.495571 7.771082 32 H 6.766657 7.938120 7.054431 8.902622 7.150117 33 H 5.732907 7.627677 7.224646 11.299236 8.088719 34 H 2.431061 4.181524 3.166408 7.104314 3.778836 35 H 2.119283 4.263773 4.332874 9.803785 5.702936 36 H 3.492117 1.080562 2.215685 6.607512 2.940388 37 H 4.829217 2.742010 2.729825 4.583342 2.163138 38 H 6.866913 5.070021 4.648529 2.674750 3.408171 39 H 6.187050 5.883374 4.634019 2.675892 3.408471 40 H 3.783202 4.034592 2.687245 4.593216 2.152228 41 H 4.889330 7.133894 6.273799 9.762190 6.903709 42 H 7.643478 10.059035 9.631591 13.931793 10.620130 43 H 6.520704 8.784623 8.671305 13.631089 9.876851 44 H 3.383721 5.143320 5.012078 9.889189 6.133637 45 H 2.554146 3.924889 3.538965 8.136070 4.485791 46 H 2.767143 4.797978 4.189081 8.574510 5.085189 47 H 2.690779 4.482566 4.395142 9.433939 5.581216 48 H 3.436310 5.707173 5.403769 10.242322 6.526813 21 22 23 24 25 21 C 0.000000 22 C 1.385203 0.000000 23 C 2.411816 1.402741 0.000000 24 C 2.790074 2.427806 1.401745 0.000000 25 C 2.415414 2.790016 2.411793 1.386223 0.000000 26 C 8.038708 9.080448 9.035664 7.927233 6.716378 27 C 8.702537 9.610726 9.366153 8.144283 7.059327 28 C 10.085833 10.994170 10.725086 9.481186 8.420638 29 C 10.849303 11.857317 11.714449 10.524977 9.383036 30 C 10.333155 11.441165 11.461186 10.366247 9.135302 31 C 8.979323 10.111176 10.192693 9.150226 7.887618 32 H 7.922811 8.373477 8.107657 7.346612 6.837497 33 H 9.103545 10.068835 10.130480 9.229348 8.171977 34 H 5.108964 6.003736 5.850935 4.734187 3.541329 35 H 6.804334 8.074432 8.403727 7.546532 6.171366 36 H 2.932348 4.252801 5.275532 5.288161 4.291225 37 H 1.085076 2.133079 3.389864 3.874911 3.403885 38 H 2.147336 1.084662 2.159171 3.410175 3.874649 39 H 3.874844 3.410468 2.158383 1.084778 2.148391 40 H 3.397309 3.874184 3.395172 2.143039 1.084191 41 H 8.253286 9.046857 8.671149 7.397534 6.413878 42 H 11.926507 12.923483 12.751661 11.541545 10.421504 43 H 11.064670 12.224880 12.327787 11.278526 10.014891 44 H 7.098090 8.256947 8.570624 7.793884 6.557344 45 H 5.425988 6.527669 6.827928 6.109314 4.918582 46 H 6.442098 7.429286 7.308229 6.150775 4.920426 47 H 6.779026 7.935148 8.090048 7.124704 5.812734 48 H 7.832579 8.935468 8.935618 7.822561 6.540381 26 27 28 29 30 26 C 0.000000 27 C 1.395911 0.000000 28 C 2.410304 1.386701 0.000000 29 C 2.829280 2.430473 1.386428 0.000000 30 C 2.445868 2.787276 2.383030 1.391386 0.000000 31 C 1.396727 2.380961 2.724299 2.396730 1.385629 32 H 5.638280 5.629417 6.454803 7.218817 7.226485 33 H 3.163252 3.683965 4.097688 4.094872 3.621599 34 H 3.196219 3.611384 4.996522 5.879398 5.636228 35 H 2.765112 4.043005 5.001110 5.058355 4.105295 36 H 7.302314 8.314190 9.602142 10.032830 9.218689 37 H 8.341788 9.146902 10.517371 11.167268 10.526668 38 H 10.058664 10.634533 12.020275 12.854089 12.391834 39 H 8.150271 8.182504 9.465003 10.601113 10.584259 40 H 5.897488 6.123917 7.462369 8.473586 8.317792 41 H 2.147497 1.082750 2.148322 3.405875 3.869937 42 H 3.913246 3.406977 2.148860 1.084163 2.164793 43 H 3.413056 3.871190 3.380956 2.164689 1.084449 44 H 2.742013 3.991974 4.931935 4.989357 4.054720 45 H 3.462761 4.491334 5.717432 6.141308 5.436165 46 H 3.324130 3.653953 4.733637 5.438520 5.221748 47 H 4.007964 4.727080 5.638553 5.958999 5.404779 48 H 2.666615 3.192121 3.927455 4.234302 3.845799 31 32 33 34 35 31 C 0.000000 32 H 6.485872 0.000000 33 H 3.118428 4.162490 0.000000 34 H 4.435591 5.020115 4.971548 0.000000 35 H 2.833861 7.123859 4.783822 3.479600 0.000000 36 H 7.858928 8.741189 8.550630 5.223977 5.207011 37 H 9.149344 8.377483 9.278899 5.637147 6.817704 38 H 11.045728 9.127315 10.908406 7.027133 8.943014 39 H 9.445617 7.402259 9.505457 5.022530 8.084628 40 H 7.129655 6.475936 7.586005 2.757350 5.630160 41 H 3.369531 5.288569 4.240801 3.171407 4.523045 42 H 3.390734 8.002083 4.862034 6.933426 6.065332 43 H 2.136356 8.015595 4.126205 6.557514 4.577486 44 H 2.809096 5.155182 2.682094 3.643058 2.561363 45 H 4.107629 4.597736 3.789298 2.556657 3.021123 46 H 4.247834 7.419810 6.259221 2.651602 3.062893 47 H 4.427761 8.597277 6.840044 3.881777 2.513497 48 H 3.064320 7.889433 5.745013 3.746688 2.475770 36 37 38 39 40 36 H 0.000000 37 H 2.312879 0.000000 38 H 4.712848 2.457190 0.000000 39 H 6.302131 4.959649 4.305822 0.000000 40 H 4.763121 4.300682 4.958828 2.472910 0.000000 41 H 8.210930 8.808426 10.092377 7.334098 5.433724 42 H 11.095614 12.250377 13.925598 11.576193 9.491761 43 H 9.731311 11.175094 13.144387 11.548670 9.238916 44 H 6.034495 7.109510 9.064454 8.308949 6.115155 45 H 4.830490 5.527191 7.346012 6.681118 4.607136 46 H 5.808967 6.878080 8.454571 6.377213 4.041228 47 H 5.372692 6.965360 8.864418 7.543102 5.155832 48 H 6.703283 8.112592 9.924792 8.087691 5.702720 41 42 43 44 45 41 H 0.000000 42 H 4.291289 0.000000 43 H 4.953930 2.522943 0.000000 44 H 4.477062 5.989583 4.533647 0.000000 45 H 4.567109 7.200579 6.087148 1.772236 0.000000 46 H 3.494834 6.393032 6.056474 4.767274 4.408127 47 H 4.896584 6.872470 5.984037 4.909719 4.823197 48 H 3.556774 5.130747 4.542093 4.415795 4.737552 46 47 48 46 H 0.000000 47 H 1.775401 0.000000 48 H 1.774650 1.771091 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2295883 0.0722156 0.0655257 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2348939411 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-53453.chk" B after Tr= 0.000027 0.000006 -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= 40649283. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 235. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 2421 615. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 3296. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 2408 568. Error on total polarization charges = 0.00935 SCF Done: E(RAPF) = -1794.20712089 A.U. after 4 cycles NFock= 4 Conv=0.42D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000052 0.000000219 0.000000061 2 9 0.000000258 0.000000824 0.000000455 3 9 -0.000000021 0.000000690 0.000000101 4 8 -0.000000019 0.000000071 -0.000000043 5 7 0.000000366 -0.000000167 0.000000620 6 7 0.000000266 -0.000000284 0.000000382 7 7 0.000000733 -0.000000213 0.000000753 8 7 -0.000000026 -0.000000085 -0.000000216 9 7 -0.000000427 -0.000001667 -0.000000846 10 6 0.000000431 -0.000000335 0.000000412 11 6 0.000000452 0.000000039 0.000000569 12 6 0.000000323 0.000000231 0.000000334 13 6 0.000000032 0.000000204 0.000000148 14 6 -0.000000041 0.000000394 -0.000000002 15 6 -0.000000305 0.000000637 -0.000000206 16 6 -0.000000244 0.000000204 -0.000000045 17 6 -0.000000143 -0.000000091 -0.000000182 18 6 -0.000000177 -0.000000237 -0.000000214 19 6 -0.000000400 -0.000001392 -0.000000769 20 6 -0.000000206 -0.000000532 -0.000000443 21 6 -0.000000213 -0.000000785 -0.000000322 22 6 -0.000000343 -0.000001011 -0.000000465 23 6 -0.000000255 -0.000001170 -0.000000608 24 6 -0.000000319 -0.000000914 -0.000000638 25 6 -0.000000312 -0.000000568 -0.000000533 26 6 0.000000098 0.000000532 0.000000172 27 6 0.000000003 0.000000493 0.000000145 28 6 0.000000031 0.000000756 0.000000115 29 6 0.000000150 0.000000952 0.000000383 30 6 0.000000189 0.000000991 0.000000512 31 6 0.000000184 0.000000774 0.000000298 32 1 0.000000470 -0.000000649 0.000000506 33 1 0.000000503 0.000000309 0.000000690 34 1 -0.000000087 -0.000000043 -0.000000111 35 1 0.000000065 0.000000601 0.000000163 36 1 -0.000000149 -0.000000176 -0.000000203 37 1 -0.000000102 -0.000000741 -0.000000270 38 1 -0.000000235 -0.000001215 -0.000000504 39 1 -0.000000414 -0.000000961 -0.000000727 40 1 -0.000000296 -0.000000474 -0.000000467 41 1 -0.000000063 0.000000306 0.000000008 42 1 0.000000157 0.000001142 0.000000403 43 1 0.000000292 0.000001187 0.000000568 44 1 0.000000356 0.000000284 0.000000552 45 1 0.000000252 -0.000000040 0.000000267 46 1 -0.000000314 0.000000440 -0.000000333 47 1 -0.000000314 0.000000693 -0.000000305 48 1 -0.000000237 0.000000776 -0.000000167 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001667 RMS 0.000000497 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000112 RMS 0.000000032 Search for a local minimum. Step number 97 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 97 DE= 1.91D-11 DEPred=-1.70D-11 R=-1.13D+00 Trust test=-1.13D+00 RLast= 1.02D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 0 -1 -1 ITU= 0 -1 -1 0 0 -1 0 -1 0 0 -1 -1 0 0 0 -1 -1 0 -1 0 ITU= -1 0 -1 -1 0 0 0 -1 -1 0 0 0 -1 0 -1 0 -1 0 -1 -1 ITU= 0 -1 0 -1 0 0 -1 -1 0 0 0 -1 0 0 -1 0 0 0 0 0 ITU= 0 0 0 0 1 0 0 1 1 -1 1 -1 1 -1 -1 1 0 Eigenvalues --- 0.00212 0.00253 0.00308 0.00390 0.00522 Eigenvalues --- 0.00802 0.00942 0.01268 0.01456 0.01638 Eigenvalues --- 0.01795 0.01928 0.02047 0.02067 0.02080 Eigenvalues --- 0.02129 0.02142 0.02153 0.02175 0.02185 Eigenvalues --- 0.02195 0.02202 0.02213 0.02229 0.02234 Eigenvalues --- 0.02255 0.02263 0.02287 0.02298 0.02412 Eigenvalues --- 0.02471 0.02495 0.03121 0.04582 0.04698 Eigenvalues --- 0.04893 0.05091 0.05493 0.05558 0.05581 Eigenvalues --- 0.05848 0.06063 0.06145 0.06628 0.07308 Eigenvalues --- 0.07384 0.08475 0.08590 0.09892 0.12595 Eigenvalues --- 0.15109 0.15506 0.15759 0.15937 0.15954 Eigenvalues --- 0.15994 0.16001 0.16002 0.16011 0.16018 Eigenvalues --- 0.16022 0.16117 0.16189 0.16946 0.18548 Eigenvalues --- 0.19113 0.19290 0.20750 0.22006 0.22049 Eigenvalues --- 0.22129 0.22782 0.23002 0.23371 0.23752 Eigenvalues --- 0.23965 0.24481 0.24685 0.24848 0.24976 Eigenvalues --- 0.25075 0.25169 0.25813 0.26329 0.26569 Eigenvalues --- 0.27217 0.28500 0.29395 0.29893 0.31014 Eigenvalues --- 0.32135 0.33576 0.34447 0.34496 0.34529 Eigenvalues --- 0.34650 0.34685 0.34822 0.34969 0.35351 Eigenvalues --- 0.35415 0.35441 0.35465 0.35495 0.35567 Eigenvalues --- 0.35687 0.35978 0.36078 0.36494 0.36982 Eigenvalues --- 0.39457 0.40884 0.41207 0.42121 0.42330 Eigenvalues --- 0.42869 0.44099 0.45316 0.45547 0.46534 Eigenvalues --- 0.46741 0.46819 0.47098 0.47374 0.47539 Eigenvalues --- 0.47931 0.48428 0.49197 0.51180 0.51442 Eigenvalues --- 0.52443 0.53710 0.54055 0.56165 0.59256 Eigenvalues --- 0.64806 0.67636 1.26565 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 97 96 95 94 93 92 91 90 89 88 RFO step: Lambda=-1.97858375D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.12310962D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002135 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28399 -0.00000 0.00000 -0.00000 -0.00000 3.28399 R2 3.24078 -0.00000 0.00000 -0.00000 -0.00000 3.24078 R3 2.56040 -0.00000 0.00000 -0.00000 -0.00000 2.56039 R4 2.54003 0.00000 0.00000 -0.00000 -0.00000 2.54003 R5 2.65202 0.00000 0.00000 -0.00000 -0.00000 2.65202 R6 1.84701 -0.00000 0.00000 -0.00000 -0.00000 1.84701 R7 2.55187 -0.00000 0.00000 -0.00000 -0.00000 2.55187 R8 2.54375 0.00000 0.00000 0.00000 0.00000 2.54375 R9 2.73198 -0.00000 0.00000 0.00000 0.00000 2.73198 R10 2.49770 0.00000 0.00000 0.00000 0.00000 2.49770 R11 2.56659 -0.00000 0.00000 -0.00000 -0.00000 2.56659 R12 2.49785 0.00000 0.00000 0.00000 0.00000 2.49786 R13 2.46561 0.00000 0.00000 0.00000 0.00000 2.46561 R14 2.60519 0.00000 0.00000 0.00000 0.00000 2.60519 R15 2.19787 0.00000 0.00000 0.00000 0.00000 2.19787 R16 2.04441 -0.00000 0.00000 -0.00000 -0.00000 2.04441 R17 2.04293 0.00000 0.00000 -0.00000 -0.00000 2.04293 R18 2.93706 0.00000 0.00000 0.00000 0.00000 2.93706 R19 2.06209 -0.00000 0.00000 -0.00000 -0.00000 2.06209 R20 2.06233 -0.00000 0.00000 -0.00000 -0.00000 2.06233 R21 2.95973 0.00000 0.00000 -0.00000 -0.00000 2.95973 R22 2.88182 0.00000 0.00000 0.00000 0.00000 2.88182 R23 2.89967 -0.00000 0.00000 0.00000 0.00000 2.89967 R24 2.84265 0.00000 0.00000 0.00000 0.00000 2.84265 R25 2.06638 -0.00000 0.00000 -0.00000 -0.00000 2.06638 R26 2.06435 0.00000 0.00000 0.00000 0.00000 2.06435 R27 2.06555 -0.00000 0.00000 -0.00000 -0.00000 2.06555 R28 2.06492 0.00000 0.00000 -0.00000 -0.00000 2.06492 R29 2.59246 0.00000 0.00000 0.00000 0.00000 2.59246 R30 2.04197 -0.00000 0.00000 -0.00000 -0.00000 2.04197 R31 2.77702 0.00000 0.00000 0.00000 0.00000 2.77702 R32 2.70086 0.00000 0.00000 -0.00000 -0.00000 2.70086 R33 2.65142 0.00000 0.00000 0.00000 0.00000 2.65142 R34 2.65026 0.00000 0.00000 0.00000 0.00000 2.65026 R35 2.61765 -0.00000 0.00000 -0.00000 -0.00000 2.61765 R36 2.05050 -0.00000 0.00000 -0.00000 -0.00000 2.05050 R37 2.65080 0.00000 0.00000 0.00000 0.00000 2.65080 R38 2.04971 0.00000 0.00000 -0.00000 -0.00000 2.04971 R39 2.64891 0.00000 0.00000 -0.00000 -0.00000 2.64891 R40 2.61958 0.00000 0.00000 0.00000 0.00000 2.61958 R41 2.04993 0.00000 0.00000 0.00000 0.00000 2.04993 R42 2.04882 -0.00000 0.00000 -0.00000 -0.00000 2.04882 R43 2.63789 -0.00000 0.00000 -0.00000 -0.00000 2.63789 R44 2.63943 0.00000 0.00000 -0.00000 -0.00000 2.63943 R45 2.62049 0.00000 0.00000 0.00000 0.00000 2.62049 R46 2.04610 0.00000 0.00000 0.00000 0.00000 2.04610 R47 2.61997 -0.00000 0.00000 -0.00000 -0.00000 2.61997 R48 2.62934 0.00000 0.00000 0.00000 0.00000 2.62934 R49 2.04877 0.00000 0.00000 0.00000 0.00000 2.04877 R50 2.61846 -0.00000 0.00000 -0.00000 -0.00000 2.61846 R51 2.04931 0.00000 0.00000 -0.00000 -0.00000 2.04931 A1 1.56409 0.00000 0.00000 0.00000 0.00000 1.56409 A2 1.85758 -0.00000 0.00000 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000127 0.000006 NO RMS Displacement 0.000021 0.000004 NO Predicted change in Energy=-9.202448D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965005 7.977806 6.696179 2 9 0 -2.000556 10.814036 2.790446 3 9 0 2.384587 9.355871 -0.047434 4 8 0 1.084286 8.430111 4.473324 5 7 0 1.112236 11.209731 5.093614 6 7 0 2.117106 10.937280 5.953595 7 7 0 2.694609 12.634662 4.573019 8 7 0 -0.488044 7.380432 6.491700 9 7 0 3.764725 4.202468 11.976112 10 6 0 3.038855 11.816497 5.601007 11 6 0 1.474429 12.219238 4.280172 12 6 0 -0.110568 10.438703 5.111382 13 6 0 -0.053999 9.196428 4.179093 14 6 0 -1.351653 8.342119 4.377333 15 6 0 -1.365908 7.116380 3.454370 16 6 0 -1.473551 7.894173 5.808173 17 6 0 -2.183210 7.277920 8.052647 18 6 0 -0.863214 7.031637 7.771603 19 6 0 2.980869 4.684905 11.265097 20 6 0 0.124511 6.436285 8.682369 21 6 0 -0.109846 6.366553 10.063973 22 6 0 0.820456 5.791093 10.913778 23 6 0 2.016713 5.277022 10.391876 24 6 0 2.266434 5.348601 9.014412 25 6 0 1.326451 5.923447 8.173224 26 6 0 0.067772 9.647530 2.727444 27 6 0 1.184454 9.289981 1.969983 28 6 0 1.297009 9.716445 0.655297 29 6 0 0.330563 10.498856 0.042112 30 6 0 -0.788113 10.862854 0.785096 31 6 0 -0.898401 10.436320 2.098821 32 1 0 3.991812 11.872388 6.110085 33 1 0 0.826395 12.616661 3.511524 34 1 0 0.907645 7.989448 5.327673 35 1 0 -2.211413 8.975232 4.141369 36 1 0 -2.733404 7.070022 8.959112 37 1 0 -1.019843 6.780937 10.485376 38 1 0 0.631560 5.744498 11.980849 39 1 0 3.191775 4.951543 8.610889 40 1 0 1.515271 5.972376 7.106723 41 1 0 1.959304 8.679499 2.416375 42 1 0 0.452549 10.813415 -0.988218 43 1 0 -1.576570 11.472910 0.358251 44 1 0 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6.342574 9.528587 4.981529 5.922413 18 C 2.543481 6.357044 8.779956 4.077638 5.341395 19 C 8.189727 11.584496 12.253442 7.984471 9.173459 20 C 3.983259 7.641687 9.478470 4.755268 6.053144 21 C 4.700010 8.732644 10.835071 6.077793 7.046582 22 C 6.074502 9.958744 11.631953 6.965161 7.957455 23 C 6.765347 10.226373 11.213899 6.770572 8.005417 24 C 6.297211 9.317506 9.909048 5.613791 7.145465 25 C 4.981831 7.997570 8.971087 4.475630 6.121657 26 C 5.266552 2.375434 3.626658 2.358708 3.021612 27 C 6.424698 3.624940 2.348326 2.648797 3.667114 28 C 7.594728 4.078909 1.344125 4.034506 4.686438 29 C 7.841752 3.617567 2.352329 4.948075 5.160817 30 C 6.928439 2.343892 3.609727 4.798660 4.721756 31 C 5.608106 1.354903 4.068389 3.687029 3.689121 32 H 7.994285 6.931708 6.843323 4.793952 3.124786 33 H 6.784963 3.429440 5.072169 4.303344 2.136391 34 H 4.107355 4.782619 5.739360 0.977393 3.235253 35 H 2.844260 2.291431 6.230102 3.356930 4.116600 36 H 2.449199 7.253079 10.608338 6.045403 6.846036 37 H 4.424270 8.742976 11.364882 6.579659 7.295963 38 H 6.771313 10.820894 12.680485 7.986263 8.805329 39 H 7.122522 9.757391 9.747627 5.801844 7.473997 40 H 4.925766 7.377870 7.961515 3.627809 5.625383 41 H 6.561853 4.514052 2.590116 2.249198 3.779843 42 H 8.875265 4.505112 2.596590 5.992301 6.130330 43 H 7.369724 2.555279 4.509679 5.768241 5.451844 44 H 4.154746 2.315655 6.152686 3.361341 2.072819 45 H 3.493936 3.843432 6.773108 2.724635 2.043143 46 H 4.209974 4.652464 5.472924 2.626610 5.185003 47 H 3.464768 4.390635 6.573840 3.943766 5.962004 48 H 4.611183 3.469975 4.882249 3.361991 5.264101 6 7 8 9 10 6 N 0.000000 7 N 2.262875 0.000000 8 N 4.441568 6.435646 0.000000 9 N 9.183847 11.271771 7.633104 0.000000 10 C 1.321727 1.358182 5.736812 9.957022 0.000000 11 C 2.203814 1.321808 5.670644 11.346434 2.086681 12 C 2.433194 3.602928 3.376505 10.051520 3.472307 13 C 3.300473 4.419443 2.972270 10.015777 4.295620 14 C 4.609962 5.902241 2.478147 10.052635 5.731076 15 C 5.742542 6.941946 3.172655 10.365055 6.789778 16 C 4.708977 6.432060 1.304747 8.894476 5.982420 17 C 6.024090 8.037140 2.306654 7.760794 7.340244 18 C 5.238465 7.367695 1.378609 6.862938 6.544656 19 C 8.249263 10.395407 6.487260 1.163064 9.107408 20 C 5.628108 7.868421 2.462858 5.393499 6.850903 21 C 6.538047 8.792310 3.732575 4.832375 7.715845 22 C 7.264156 9.515887 4.877802 3.510128 8.333806 23 C 7.193534 9.404972 5.090139 2.592299 8.170797 24 C 6.373714 8.543769 4.252006 3.511434 7.354022 25 C 5.539893 7.737812 2.871013 4.834140 6.654071 26 C 4.033767 4.385131 4.429253 11.351388 4.667881 27 C 4.410510 4.499250 5.185513 11.517951 4.796501 28 C 5.498633 5.081124 6.535057 12.831774 5.648389 29 C 6.191089 5.538908 7.210539 13.923302 6.322368 30 C 5.929521 5.442152 6.691983 13.795938 6.224799 31 C 4.919708 4.885088 5.366957 12.576428 5.447218 32 H 2.100819 2.150900 6.355502 9.658650 1.081856 33 H 3.232641 2.148794 6.166627 12.291529 3.146614 34 H 3.247197 5.033960 1.916718 8.167366 4.388971 35 H 5.086243 6.135699 3.322264 10.948822 6.145620 36 H 6.893204 8.925601 3.350541 7.716919 8.192977 37 H 6.903092 9.111488 4.073286 5.635857 8.104749 38 H 8.093183 10.325041 5.836141 3.492077 9.130532 39 H 6.636654 8.693784 4.891987 3.494869 7.497357 40 H 5.132464 7.224718 2.524707 5.648324 6.224326 41 H 4.199334 4.564549 4.928018 10.709431 4.598703 42 H 7.139669 6.266669 8.283675 14.924778 7.149339 43 H 6.725921 6.112030 7.453352 14.709298 6.993332 44 H 3.260677 3.958122 4.089058 10.982972 4.117751 45 H 2.519282 4.186327 2.765975 9.227464 3.748314 46 H 5.644313 6.975024 2.990954 9.638837 6.676214 47 H 6.640195 7.930151 3.470090 10.544171 7.749320 48 H 6.089321 6.953957 4.179881 11.327725 6.994905 11 12 13 14 15 11 C 0.000000 12 C 2.524565 0.000000 13 C 3.388760 1.554224 0.000000 14 C 4.798774 2.544560 1.566220 0.000000 15 C 5.898188 3.919107 2.563772 1.534438 0.000000 16 C 5.452665 2.969490 2.522874 1.504267 2.481317 17 C 7.212941 4.789305 4.818572 3.915603 4.673139 18 C 6.675768 4.387637 4.271683 3.671105 4.347227 19 C 10.383869 8.973929 8.931726 8.921169 9.263585 20 C 7.392170 5.369038 5.284861 4.934025 5.478673 21 C 8.379511 6.411752 6.530170 6.146773 6.769548 22 C 9.260317 7.492322 7.597168 7.345129 7.885388 23 C 9.265062 7.684523 7.632055 7.544232 7.934378 24 C 8.381286 6.840535 6.600795 6.599561 6.872628 25 C 7.403698 5.641581 5.345197 5.237461 5.562326 26 C 3.317127 2.518118 1.524993 2.537912 2.998429 27 C 3.741872 3.586785 2.534301 3.622928 3.665009 28 C 4.408534 4.728596 3.809564 4.770506 4.656853 29 C 4.714795 5.088783 4.354173 5.125964 5.095357 30 C 4.378861 4.399514 3.851638 4.424460 4.636263 31 C 3.683397 3.113874 2.564737 3.127736 3.616362 32 H 3.131471 4.458967 5.220928 6.634595 7.640524 33 H 1.081069 2.860235 3.594265 4.874959 5.921364 34 H 4.394272 2.661276 1.923745 2.476277 3.072549 35 H 4.912054 2.737923 2.169051 1.093480 2.154570 36 H 8.130976 5.747374 5.877874 4.951785 5.672247 37 H 8.619807 6.563982 6.821778 6.313128 7.047506 38 H 10.096193 8.353197 8.558809 8.276124 8.864129 39 H 8.632716 7.298010 6.942256 7.075432 7.214478 40 H 6.856701 5.154883 4.629054 4.613514 4.790577 41 H 4.029714 3.826517 2.725395 3.862850 3.818090 42 H 5.547658 6.136989 5.438046 6.176697 6.058997 43 H 5.024645 5.080452 4.701003 5.099555 5.348802 44 H 2.722208 1.091211 2.189402 2.814673 4.226146 45 H 3.300999 1.091336 2.177555 2.731169 4.177299 46 H 6.082129 4.225621 2.786889 2.169896 1.092406 47 H 6.849153 4.711693 3.515118 2.171809 1.093040 48 H 5.881385 4.241643 2.830941 2.174930 1.092708 16 17 18 19 20 16 C 0.000000 17 C 2.433321 0.000000 18 C 2.229695 1.371871 0.000000 19 C 7.740755 6.611451 5.699880 0.000000 20 C 3.597256 2.535839 1.469538 4.230437 0.000000 21 C 4.722832 3.029003 2.502970 3.717952 1.403073 22 C 5.979350 4.406670 3.774515 2.452440 2.424829 23 C 6.327856 5.207201 4.270654 1.429236 2.801202 24 C 5.545033 4.944349 3.764555 2.452855 2.425106 25 C 4.161399 3.763888 2.486768 3.718974 1.402459 26 C 3.865336 6.248180 5.757879 10.295888 6.765829 27 C 4.872881 7.237980 6.553767 10.527725 7.370427 28 C 6.127708 8.531068 7.906742 11.862531 8.750320 29 C 6.579260 8.992339 8.555218 12.914394 9.549921 30 C 5.874878 8.222856 7.968384 12.735883 9.099139 31 C 4.533497 6.861070 6.616159 11.495570 7.771084 32 H 6.766649 7.938110 7.054417 8.902588 7.150097 33 H 5.732909 7.627692 7.224649 11.299222 8.088717 34 H 2.431060 4.181524 3.166408 7.104314 3.778836 35 H 2.119283 4.263773 4.332874 9.803785 5.702936 36 H 3.492116 1.080562 2.215685 6.607516 2.940389 37 H 4.829222 2.742004 2.729826 4.583341 2.163138 38 H 6.866915 5.070018 4.648529 2.674750 3.408171 39 H 6.187048 5.883378 4.634019 2.675892 3.408471 40 H 3.783199 4.034598 2.687246 4.593216 2.152228 41 H 4.889327 7.133892 6.273797 9.762186 6.903706 42 H 7.643479 10.059036 9.631592 13.931791 10.620130 43 H 6.520707 8.784628 8.671308 13.631088 9.876853 44 H 3.383729 5.143334 5.012087 9.889191 6.133644 45 H 2.554147 3.924898 3.538971 8.136073 4.485796 46 H 2.767143 4.797975 4.189081 8.574515 5.085191 47 H 2.690778 4.482560 4.395141 9.433944 5.581217 48 H 3.436310 5.707169 5.403769 10.242327 6.526815 21 22 23 24 25 21 C 0.000000 22 C 1.385203 0.000000 23 C 2.411816 1.402741 0.000000 24 C 2.790074 2.427806 1.401745 0.000000 25 C 2.415414 2.790016 2.411793 1.386223 0.000000 26 C 8.038719 9.080457 9.035664 7.927223 6.716366 27 C 8.702546 9.610733 9.366150 8.144270 7.059314 28 C 10.085841 10.994177 10.725084 9.481173 8.420625 29 C 10.849313 11.857325 11.714447 10.524965 9.383024 30 C 10.333166 11.441174 11.461186 10.366238 9.135292 31 C 8.979335 10.111186 10.192694 9.150216 7.887608 32 H 7.922818 8.373477 8.107626 7.346553 6.837441 33 H 9.103570 10.068852 10.130469 9.229311 8.171941 34 H 5.108974 6.003744 5.850935 4.734176 3.541316 35 H 6.804338 8.074435 8.403728 7.546529 6.171363 36 H 2.932344 4.252799 5.275535 5.288168 4.291232 37 H 1.085076 2.133078 3.389864 3.874911 3.403885 38 H 2.147336 1.084662 2.159171 3.410175 3.874649 39 H 3.874843 3.410468 2.158384 1.084778 2.148391 40 H 3.397309 3.874184 3.395171 2.143039 1.084191 41 H 8.253293 9.046863 8.671145 7.397520 6.413863 42 H 11.926517 12.923490 12.751659 11.541533 10.421493 43 H 11.064682 12.224890 12.327787 11.278518 10.014882 44 H 7.098115 8.256967 8.570627 7.793872 6.557331 45 H 5.426013 6.527689 6.827931 6.109300 4.918565 46 H 6.442095 7.429285 7.308234 6.150785 4.920437 47 H 6.779017 7.935142 8.090051 7.124717 5.812748 48 H 7.832578 8.935468 8.935622 7.822568 6.540388 26 27 28 29 30 26 C 0.000000 27 C 1.395910 0.000000 28 C 2.410304 1.386701 0.000000 29 C 2.829280 2.430473 1.386428 0.000000 30 C 2.445868 2.787276 2.383030 1.391386 0.000000 31 C 1.396727 2.380961 2.724299 2.396730 1.385629 32 H 5.638293 5.629434 6.454825 7.218839 7.226504 33 H 3.163231 3.683932 4.097653 4.094846 3.621586 34 H 3.196218 3.611383 4.996521 5.879397 5.636228 35 H 2.765113 4.043005 5.001111 5.058357 4.105298 36 H 7.302316 8.314190 9.602142 10.032831 9.218692 37 H 8.341809 9.146920 10.517389 11.167287 10.526689 38 H 10.058678 10.634546 12.020287 12.854103 12.391849 39 H 8.150252 8.182483 9.464982 10.601093 10.584241 40 H 5.897465 6.123891 7.462345 8.473565 8.317772 41 H 2.147496 1.082750 2.148322 3.405875 3.869937 42 H 3.913246 3.406977 2.148860 1.084163 2.164793 43 H 3.413056 3.871190 3.380956 2.164689 1.084449 44 H 2.742013 3.991974 4.931934 4.989356 4.054718 45 H 3.462761 4.491335 5.717433 6.141307 5.436163 46 H 3.324127 3.653949 4.733632 5.438516 5.221745 47 H 4.007963 4.727078 5.638552 5.958997 5.404778 48 H 2.666614 3.192120 3.927454 4.234300 3.845796 31 32 33 34 35 31 C 0.000000 32 H 6.485886 0.000000 33 H 3.118420 4.162490 0.000000 34 H 4.435591 5.020107 4.971529 0.000000 35 H 2.833863 7.123858 4.783826 3.479599 0.000000 36 H 7.858931 8.741179 8.550649 5.223977 5.207010 37 H 9.149365 8.377514 9.278949 5.637164 6.817712 38 H 11.045743 9.127333 10.908439 7.027145 8.943018 39 H 9.445600 7.402174 9.505398 5.022512 8.084622 40 H 7.129635 6.475854 7.585943 2.757319 5.630155 41 H 3.369531 5.288584 4.240764 3.171406 4.523045 42 H 3.390734 8.002107 4.862010 6.933425 6.065334 43 H 2.136356 8.015614 4.126202 6.557514 4.577489 44 H 2.809096 5.155181 2.682106 3.643059 2.561366 45 H 4.107628 4.597731 3.789304 2.556658 3.021118 46 H 4.247832 7.419811 6.259201 2.651605 3.062893 47 H 4.427760 8.597277 6.840036 3.881778 2.513497 48 H 3.064318 7.889440 5.744997 3.746691 2.475770 36 37 38 39 40 36 H 0.000000 37 H 2.312865 0.000000 38 H 4.712843 2.457188 0.000000 39 H 6.302140 4.959649 4.305822 0.000000 40 H 4.763131 4.300683 4.958828 2.472909 0.000000 41 H 8.210928 8.808441 10.092388 7.334074 5.433696 42 H 11.095616 12.250396 13.925612 11.576173 9.491740 43 H 9.731316 11.175116 13.144403 11.548653 9.238898 44 H 6.034509 7.109552 9.064484 8.308924 6.115126 45 H 4.830499 5.527233 7.346042 6.681092 4.607101 46 H 5.808964 6.878074 8.454567 6.377228 4.041247 47 H 5.372685 6.965344 8.864407 7.543121 5.155857 48 H 6.703278 8.112589 9.924791 8.087701 5.702732 41 42 43 44 45 41 H 0.000000 42 H 4.291289 0.000000 43 H 4.953930 2.522943 0.000000 44 H 4.477062 5.989581 4.533646 0.000000 45 H 4.567111 7.200579 6.087147 1.772236 0.000000 46 H 3.494830 6.393028 6.056471 4.767277 4.408128 47 H 4.896582 6.872469 5.984037 4.909723 4.823196 48 H 3.556774 5.130746 4.542090 4.415796 4.737551 46 47 48 46 H 0.000000 47 H 1.775401 0.000000 48 H 1.774650 1.771091 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2295882 0.0722157 0.0655256 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2350980261 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-53453.chk" B after Tr= -0.000018 -0.000005 0.000008 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40649283. Iteration 1 A*A^-1 deviation from unit magnitude is 4.11D-15 for 2799. Iteration 1 A*A^-1 deviation from orthogonality is 2.83D-15 for 3015 2545. Iteration 1 A^-1*A deviation from unit magnitude is 4.11D-15 for 2799. Iteration 1 A^-1*A deviation from orthogonality is 2.14D-15 for 2818 2697. Error on total polarization charges = 0.00935 SCF Done: E(RAPF) = -1794.20712089 A.U. after 4 cycles NFock= 4 Conv=0.35D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000092 0.000000250 0.000000011 2 9 0.000000271 0.000000795 0.000000466 3 9 -0.000000024 0.000000704 0.000000078 4 8 -0.000000033 0.000000061 -0.000000157 5 7 0.000000377 0.000000085 0.000000382 6 7 0.000000436 -0.000000394 0.000000446 7 7 0.000000388 -0.000000121 0.000000570 8 7 -0.000000216 -0.000000033 -0.000000190 9 7 -0.000000473 -0.000001641 -0.000000892 10 6 0.000000466 -0.000000531 0.000000576 11 6 0.000000485 0.000000038 0.000000673 12 6 0.000000313 0.000000046 0.000000321 13 6 0.000000121 0.000000408 0.000000135 14 6 -0.000000035 0.000000348 0.000000021 15 6 -0.000000251 0.000000603 -0.000000186 16 6 -0.000000016 0.000000164 -0.000000078 17 6 -0.000000079 -0.000000068 -0.000000223 18 6 -0.000000121 -0.000000308 -0.000000128 19 6 -0.000000353 -0.000001431 -0.000000725 20 6 -0.000000215 -0.000000527 -0.000000380 21 6 -0.000000168 -0.000000748 -0.000000443 22 6 -0.000000164 -0.000001062 -0.000000547 23 6 -0.000000402 -0.000001089 -0.000000619 24 6 -0.000000434 -0.000000886 -0.000000639 25 6 -0.000000280 -0.000000661 -0.000000442 26 6 0.000000125 0.000000517 0.000000205 27 6 0.000000046 0.000000490 0.000000103 28 6 0.000000010 0.000000709 0.000000230 29 6 0.000000178 0.000000984 0.000000321 30 6 0.000000207 0.000000995 0.000000452 31 6 0.000000110 0.000000800 0.000000374 32 1 0.000000526 -0.000000619 0.000000516 33 1 0.000000569 0.000000270 0.000000764 34 1 -0.000000104 -0.000000101 0.000000018 35 1 0.000000026 0.000000631 0.000000135 36 1 -0.000000104 -0.000000215 -0.000000146 37 1 -0.000000128 -0.000000685 -0.000000267 38 1 -0.000000218 -0.000001203 -0.000000503 39 1 -0.000000429 -0.000000981 -0.000000704 40 1 -0.000000325 -0.000000473 -0.000000497 41 1 -0.000000078 0.000000334 -0.000000018 42 1 0.000000159 0.000001133 0.000000410 43 1 0.000000274 0.000001185 0.000000580 44 1 0.000000340 0.000000294 0.000000457 45 1 0.000000220 -0.000000009 0.000000334 46 1 -0.000000335 0.000000459 -0.000000343 47 1 -0.000000337 0.000000687 -0.000000294 48 1 -0.000000233 0.000000795 -0.000000154 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001641 RMS 0.000000497 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000136 RMS 0.000000032 Search for a local minimum. Step number 98 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 98 DE= -5.91D-12 DEPred=-9.20D-12 R= 6.42D-01 Trust test= 6.42D-01 RLast= 7.47D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 0 -1 ITU= -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 -1 0 0 0 -1 -1 0 -1 ITU= 0 -1 0 -1 -1 0 0 0 -1 -1 0 0 0 -1 0 -1 0 -1 0 -1 ITU= -1 0 -1 0 -1 0 0 -1 -1 0 0 0 -1 0 0 -1 0 0 0 0 ITU= 0 0 0 0 0 1 0 0 1 1 -1 1 -1 1 -1 -1 1 0 Eigenvalues --- 0.00214 0.00263 0.00300 0.00393 0.00487 Eigenvalues --- 0.00809 0.00945 0.01277 0.01453 0.01638 Eigenvalues --- 0.01795 0.01928 0.02048 0.02067 0.02080 Eigenvalues --- 0.02129 0.02143 0.02154 0.02175 0.02185 Eigenvalues --- 0.02195 0.02202 0.02213 0.02229 0.02234 Eigenvalues --- 0.02255 0.02264 0.02286 0.02300 0.02413 Eigenvalues --- 0.02472 0.02497 0.03120 0.04591 0.04694 Eigenvalues --- 0.04893 0.05096 0.05491 0.05561 0.05583 Eigenvalues --- 0.05803 0.06083 0.06148 0.06630 0.07296 Eigenvalues --- 0.07395 0.08476 0.08616 0.09897 0.12592 Eigenvalues --- 0.15106 0.15503 0.15786 0.15939 0.15954 Eigenvalues --- 0.15995 0.16001 0.16002 0.16010 0.16018 Eigenvalues --- 0.16022 0.16117 0.16180 0.16940 0.18587 Eigenvalues --- 0.19139 0.19292 0.20754 0.21984 0.22052 Eigenvalues --- 0.22245 0.22819 0.23007 0.23368 0.23743 Eigenvalues --- 0.23966 0.24495 0.24684 0.24848 0.24974 Eigenvalues --- 0.25079 0.25170 0.25812 0.26367 0.26561 Eigenvalues --- 0.27204 0.28496 0.29396 0.29879 0.31002 Eigenvalues --- 0.32146 0.33567 0.34446 0.34497 0.34530 Eigenvalues --- 0.34664 0.34684 0.34819 0.34969 0.35352 Eigenvalues --- 0.35415 0.35441 0.35466 0.35495 0.35569 Eigenvalues --- 0.35686 0.35978 0.36069 0.36498 0.37037 Eigenvalues --- 0.39459 0.40917 0.41190 0.42115 0.42333 Eigenvalues --- 0.42888 0.44143 0.45339 0.45632 0.46539 Eigenvalues --- 0.46755 0.46823 0.47160 0.47340 0.47546 Eigenvalues --- 0.47929 0.48422 0.49142 0.51280 0.51461 Eigenvalues --- 0.52532 0.53719 0.54069 0.56145 0.59249 Eigenvalues --- 0.64766 0.67638 1.26581 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 98 97 96 95 94 93 92 91 90 89 RFO step: Lambda=-1.68142311D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.13767452D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001959 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28399 0.00000 0.00000 0.00000 0.00000 3.28399 R2 3.24078 0.00000 0.00000 0.00000 0.00000 3.24078 R3 2.56039 -0.00000 0.00000 0.00000 0.00000 2.56040 R4 2.54003 0.00000 0.00000 0.00000 0.00000 2.54003 R5 2.65202 0.00000 0.00000 -0.00000 -0.00000 2.65202 R6 1.84701 0.00000 0.00000 0.00000 0.00000 1.84701 R7 2.55187 0.00000 0.00000 0.00000 0.00000 2.55187 R8 2.54375 -0.00000 0.00000 -0.00000 -0.00000 2.54375 R9 2.73198 -0.00000 0.00000 -0.00000 -0.00000 2.73198 R10 2.49770 -0.00000 0.00000 -0.00000 -0.00000 2.49770 R11 2.56659 0.00000 0.00000 0.00000 0.00000 2.56659 R12 2.49786 -0.00000 0.00000 -0.00000 -0.00000 2.49785 R13 2.46561 -0.00000 0.00000 -0.00000 -0.00000 2.46561 R14 2.60519 -0.00000 0.00000 -0.00000 -0.00000 2.60519 R15 2.19787 -0.00000 0.00000 -0.00000 -0.00000 2.19787 R16 2.04441 0.00000 0.00000 0.00000 0.00000 2.04441 R17 2.04293 -0.00000 0.00000 -0.00000 -0.00000 2.04293 R18 2.93706 -0.00000 0.00000 -0.00000 -0.00000 2.93706 R19 2.06209 0.00000 0.00000 0.00000 0.00000 2.06209 R20 2.06233 0.00000 0.00000 0.00000 0.00000 2.06233 R21 2.95973 0.00000 0.00000 0.00000 0.00000 2.95973 R22 2.88182 0.00000 0.00000 -0.00000 -0.00000 2.88182 R23 2.89967 -0.00000 0.00000 -0.00000 -0.00000 2.89967 R24 2.84265 0.00000 0.00000 -0.00000 -0.00000 2.84265 R25 2.06638 0.00000 0.00000 0.00000 0.00000 2.06638 R26 2.06435 -0.00000 0.00000 -0.00000 -0.00000 2.06435 R27 2.06555 0.00000 0.00000 0.00000 0.00000 2.06555 R28 2.06492 0.00000 0.00000 0.00000 0.00000 2.06492 R29 2.59246 -0.00000 0.00000 -0.00000 -0.00000 2.59246 R30 2.04197 0.00000 0.00000 0.00000 0.00000 2.04197 R31 2.77702 -0.00000 0.00000 -0.00000 -0.00000 2.77702 R32 2.70086 0.00000 0.00000 0.00000 0.00000 2.70086 R33 2.65142 -0.00000 0.00000 -0.00000 -0.00000 2.65142 R34 2.65026 -0.00000 0.00000 -0.00000 -0.00000 2.65026 R35 2.61765 -0.00000 0.00000 0.00000 0.00000 2.61765 R36 2.05050 0.00000 0.00000 0.00000 0.00000 2.05050 R37 2.65080 -0.00000 0.00000 -0.00000 -0.00000 2.65080 R38 2.04971 0.00000 0.00000 0.00000 0.00000 2.04971 R39 2.64891 -0.00000 0.00000 0.00000 0.00000 2.64891 R40 2.61958 -0.00000 0.00000 -0.00000 -0.00000 2.61958 R41 2.04993 -0.00000 0.00000 -0.00000 -0.00000 2.04993 R42 2.04882 0.00000 0.00000 0.00000 0.00000 2.04882 R43 2.63789 0.00000 0.00000 0.00000 0.00000 2.63789 R44 2.63943 0.00000 0.00000 0.00000 0.00000 2.63943 R45 2.62049 -0.00000 0.00000 -0.00000 -0.00000 2.62049 R46 2.04610 -0.00000 0.00000 -0.00000 -0.00000 2.04610 R47 2.61997 -0.00000 0.00000 0.00000 0.00000 2.61997 R48 2.62934 0.00000 0.00000 -0.00000 -0.00000 2.62934 R49 2.04877 -0.00000 0.00000 -0.00000 -0.00000 2.04877 R50 2.61846 0.00000 0.00000 0.00000 0.00000 2.61846 R51 2.04931 0.00000 0.00000 0.00000 0.00000 2.04931 A1 1.56409 -0.00000 0.00000 -0.00000 -0.00000 1.56409 A2 1.85758 -0.00000 0.00000 0.00000 0.00000 1.85758 A3 1.91338 0.00000 0.00000 0.00000 0.00000 1.91338 A4 2.11061 0.00000 0.00000 0.00000 0.00000 2.11061 A5 2.25878 -0.00000 0.00000 -0.00000 -0.00000 2.25878 A6 1.78734 -0.00000 0.00000 -0.00000 -0.00000 1.78733 A7 1.78476 0.00000 0.00000 -0.00000 -0.00000 1.78476 A8 1.96107 0.00000 0.00000 -0.00000 -0.00000 1.96107 A9 2.01072 -0.00000 0.00000 0.00000 0.00000 2.01072 A10 2.12132 0.00000 0.00000 0.00000 0.00000 2.12132 A11 2.15113 -0.00000 0.00000 -0.00000 -0.00000 2.15113 A12 1.92858 0.00000 0.00000 0.00000 0.00000 1.92858 A13 2.14607 0.00000 0.00000 0.00000 0.00000 2.14607 A14 2.20848 -0.00000 0.00000 -0.00000 -0.00000 2.20848 A15 1.96939 0.00000 0.00000 0.00000 0.00000 1.96939 A16 1.89858 -0.00000 0.00000 -0.00000 -0.00000 1.89858 A17 1.85784 -0.00000 0.00000 0.00000 0.00000 1.85784 A18 1.92835 -0.00000 0.00000 -0.00000 -0.00000 1.92835 A19 1.91199 -0.00000 0.00000 0.00000 0.00000 1.91199 A20 1.89515 0.00000 0.00000 -0.00000 -0.00000 1.89515 A21 1.91794 0.00000 0.00000 0.00000 0.00000 1.91794 A22 1.92584 0.00000 0.00000 -0.00000 -0.00000 1.92584 A23 1.87165 0.00000 0.00000 0.00000 0.00000 1.87165 A24 1.90699 -0.00000 0.00000 -0.00000 -0.00000 1.90699 A25 1.91502 0.00000 0.00000 -0.00000 -0.00000 1.91502 A26 1.92623 0.00000 0.00000 -0.00000 -0.00000 1.92623 A27 1.94689 0.00000 0.00000 -0.00000 -0.00000 1.94689 A28 1.92833 -0.00000 0.00000 -0.00000 -0.00000 1.92833 A29 1.88421 -0.00000 0.00000 0.00000 0.00000 1.88421 A30 1.91082 0.00000 0.00000 0.00000 0.00000 1.91082 A31 1.90224 0.00000 0.00000 0.00000 0.00000 1.90224 A32 1.89015 -0.00000 0.00000 0.00000 0.00000 1.89015 A33 1.92431 -0.00000 0.00000 0.00000 0.00000 1.92431 A34 1.92629 0.00000 0.00000 0.00000 0.00000 1.92629 A35 1.93096 -0.00000 0.00000 -0.00000 -0.00000 1.93095 A36 1.89643 0.00000 0.00000 0.00000 0.00000 1.89643 A37 1.89567 0.00000 0.00000 -0.00000 -0.00000 1.89567 A38 1.88930 0.00000 0.00000 0.00000 0.00000 1.88930 A39 1.98177 -0.00000 0.00000 0.00000 0.00000 1.98177 A40 2.14274 0.00000 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-0.00000 -0.00000 3.13882 D122 -0.00061 -0.00000 0.00000 -0.00000 -0.00000 -0.00061 D123 -0.00349 0.00000 0.00000 -0.00000 -0.00000 -0.00349 D124 3.14026 -0.00000 0.00000 -0.00000 -0.00000 3.14026 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000117 0.000006 NO RMS Displacement 0.000020 0.000004 NO Predicted change in Energy=-7.504912D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965002 7.977808 6.696178 2 9 0 -2.000555 10.814031 2.790447 3 9 0 2.384595 9.355881 -0.047431 4 8 0 1.084289 8.430108 4.473324 5 7 0 1.112230 11.209734 5.093614 6 7 0 2.117111 10.937279 5.953581 7 7 0 2.694586 12.634686 4.573023 8 7 0 -0.488043 7.380427 6.491698 9 7 0 3.764718 4.202456 11.976112 10 6 0 3.038850 11.816508 5.600995 11 6 0 1.474406 12.219257 4.280182 12 6 0 -0.110569 10.438699 5.111384 13 6 0 -0.053996 9.196425 4.179093 14 6 0 -1.351649 8.342114 4.377330 15 6 0 -1.365899 7.116374 3.454368 16 6 0 -1.473549 7.894169 5.808170 17 6 0 -2.183208 7.277923 8.052647 18 6 0 -0.863213 7.031636 7.771602 19 6 0 2.980863 4.684896 11.265098 20 6 0 0.124511 6.436283 8.682369 21 6 0 -0.109833 6.366582 10.063976 22 6 0 0.820468 5.791119 10.913782 23 6 0 2.016709 5.277015 10.391876 24 6 0 2.266416 5.348565 9.014408 25 6 0 1.326435 5.923413 8.173219 26 6 0 0.067776 9.647529 2.727445 27 6 0 1.184459 9.289985 1.969985 28 6 0 1.297015 9.716451 0.655300 29 6 0 0.330567 10.498860 0.042114 30 6 0 -0.788110 10.862854 0.785098 31 6 0 -0.898398 10.436318 2.098822 32 1 0 3.991812 11.872401 6.110064 33 1 0 0.826361 12.616685 3.511548 34 1 0 0.907649 7.989445 5.327673 35 1 0 -2.211409 8.975224 4.141364 36 1 0 -2.733401 7.070027 8.959114 37 1 0 -1.019817 6.780993 10.485381 38 1 0 0.631583 5.744548 11.980855 39 1 0 3.191746 4.951481 8.610883 40 1 0 1.515245 5.972320 7.106716 41 1 0 1.959311 8.679504 2.416377 42 1 0 0.452554 10.813421 -0.988215 43 1 0 -1.576569 11.472908 0.358253 44 1 0 -0.940313 11.089420 4.830620 45 1 0 -0.256496 10.114573 6.143208 46 1 0 -0.483917 6.497373 3.634079 47 1 0 -2.259244 6.513437 3.636407 48 1 0 -1.368436 7.423864 2.405819 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.922302 0.000000 3 F 8.717427 5.423033 0.000000 4 O 4.641381 4.246342 4.794276 0.000000 5 N 5.444023 3.892376 5.611241 2.848133 0.000000 6 N 5.927715 5.193821 6.211643 3.089302 1.350393 7 N 7.630546 5.341976 5.674086 4.503495 2.192111 8 N 2.556170 5.270350 7.410444 2.765482 4.379396 9 N 9.349873 12.701485 13.154016 9.019400 10.173811 10 C 7.209805 5.856598 6.195761 4.069356 2.082660 11 C 6.598126 4.033525 5.268359 3.814071 1.346097 12 C 4.088441 3.016565 5.831956 2.422652 1.445700 13 C 4.036669 2.886880 4.882178 1.403391 2.499969 14 C 2.848277 3.008264 5.879265 2.439416 3.847988 15 C 3.715983 3.810018 5.598589 2.961012 5.058048 16 C 1.737811 4.232019 7.163096 2.934549 4.264952 17 C 1.714949 6.342568 9.528589 4.981528 5.922409 18 C 2.543481 6.357041 8.779958 4.077638 5.341395 19 C 8.189726 11.584495 12.253447 7.984473 9.173469 20 C 3.983259 7.641684 9.478473 4.755268 6.053147 21 C 4.700011 8.732631 10.835065 6.077784 7.046564 22 C 6.074502 9.958734 11.631948 6.965154 7.957441 23 C 6.765346 10.226371 11.213903 6.770573 8.005424 24 C 6.297210 9.317513 9.909061 5.613803 7.145494 25 C 4.981830 7.997577 8.971100 4.475643 6.121686 26 C 5.266550 2.375434 3.626658 2.358708 3.021609 27 C 6.424698 3.624940 2.348326 2.648798 3.667112 28 C 7.594727 4.078909 1.344125 4.034506 4.686435 29 C 7.841750 3.617567 2.352329 4.948076 5.160813 30 C 6.928435 2.343892 3.609727 4.798661 4.721751 31 C 5.608102 1.354903 4.068389 3.687029 3.689116 32 H 7.994288 6.931700 6.843300 4.793953 3.124786 33 H 6.784946 3.429432 5.072206 4.303367 2.136391 34 H 4.107355 4.782619 5.739361 0.977393 3.235259 35 H 2.844260 2.291429 6.230101 3.356930 4.116600 36 H 2.449200 7.253073 10.608339 6.045402 6.846031 37 H 4.424271 8.742955 11.364867 6.579641 7.295926 38 H 6.771314 10.820878 12.680475 7.986251 8.805304 39 H 7.122520 9.757405 9.747648 5.801863 7.474042 40 H 4.925763 7.377885 7.961537 3.627837 5.625434 41 H 6.561855 4.514052 2.590116 2.249199 3.779842 42 H 8.875263 4.505112 2.596590 5.992302 6.130325 43 H 7.369720 2.555279 4.509679 5.768241 5.451839 44 H 4.154732 2.315655 6.152687 3.361341 2.072818 45 H 3.493930 3.843434 6.773107 2.724635 2.043144 46 H 4.209978 4.652466 5.472928 2.626608 5.185005 47 H 3.464776 4.390635 6.573842 3.943764 5.962005 48 H 4.611188 3.469977 4.882250 3.361988 5.264101 6 7 8 9 10 6 N 0.000000 7 N 2.262876 0.000000 8 N 4.441576 6.435657 0.000000 9 N 9.183863 11.271797 7.633103 0.000000 10 C 1.321727 1.358182 5.736823 9.957047 0.000000 11 C 2.203814 1.321808 5.670651 11.346451 2.086681 12 C 2.433195 3.602927 3.376504 10.051521 3.472307 13 C 3.300468 4.419448 2.972270 10.015778 4.295619 14 C 4.609962 5.902244 2.478146 10.052634 5.731078 15 C 5.742538 6.941952 3.172653 10.365051 6.789778 16 C 4.708981 6.432063 1.304747 8.894475 5.982425 17 C 6.024094 8.037136 2.306655 7.760792 7.340248 18 C 5.238472 7.367701 1.378609 6.862937 6.544664 19 C 8.249278 10.395431 6.487260 1.163064 9.107432 20 C 5.628118 7.868431 2.462858 5.393499 6.850917 21 C 6.538035 8.792295 3.732572 4.832375 7.715834 22 C 7.264148 9.515879 4.877799 3.510128 8.333801 23 C 7.193548 9.404993 5.090138 2.592299 8.170819 24 C 6.373750 8.543816 4.252008 3.511433 7.354069 25 C 5.539930 7.737857 2.871016 4.834140 6.654117 26 C 4.033755 4.385133 4.429253 11.351389 4.667873 27 C 4.410493 4.499257 5.185515 11.517954 4.796490 28 C 5.498615 5.081127 6.535058 12.831777 5.648375 29 C 6.191073 5.538905 7.210540 13.923304 6.322353 30 C 5.929508 5.442145 6.691982 13.795940 6.224785 31 C 4.919698 4.885082 5.366957 12.576428 5.447207 32 H 2.100819 2.150900 6.355515 9.658682 1.081856 33 H 3.232641 2.148794 6.166633 12.291544 3.146614 34 H 3.247197 5.033975 1.916719 8.167366 4.388979 35 H 5.086244 6.135697 3.322264 10.948821 6.145619 36 H 6.893209 8.925595 3.350540 7.716916 8.192980 37 H 6.903061 9.111448 4.073280 5.635858 8.104716 38 H 8.093164 10.325017 5.836138 3.492077 9.130512 39 H 6.636707 8.693855 4.891990 3.494868 7.497426 40 H 5.132523 7.224789 2.524713 5.648324 6.224396 41 H 4.199317 4.564561 4.928020 10.709435 4.598695 42 H 7.139652 6.266665 8.283675 14.924781 7.149322 43 H 6.725910 6.112019 7.453351 14.709299 6.993318 44 H 3.260680 3.958118 4.089054 10.982971 4.117751 45 H 2.519289 4.186327 2.765974 9.227462 3.748317 46 H 5.644307 6.975035 2.990951 9.638831 6.676215 47 H 6.640193 7.930156 3.470088 10.544166 7.749321 48 H 6.089313 6.953962 4.179879 11.327720 6.994901 11 12 13 14 15 11 C 0.000000 12 C 2.524565 0.000000 13 C 3.388767 1.554223 0.000000 14 C 4.798777 2.544559 1.566221 0.000000 15 C 5.898195 3.919106 2.563772 1.534438 0.000000 16 C 5.452666 2.969488 2.522874 1.504266 2.481318 17 C 7.212933 4.789297 4.818570 3.915603 4.673143 18 C 6.675768 4.387632 4.271682 3.671104 4.347228 19 C 10.383884 8.973929 8.931726 8.921168 9.263581 20 C 7.392175 5.369035 5.284860 4.934025 5.478672 21 C 8.379491 6.411732 6.530159 6.146769 6.769550 22 C 9.260304 7.492306 7.597159 7.345125 7.885389 23 C 9.265074 7.684522 7.632055 7.544231 7.934374 24 C 8.381323 6.840550 6.600804 6.599562 6.872621 25 C 7.403734 5.641598 5.345207 5.237463 5.562318 26 C 3.317134 2.518118 1.524993 2.537912 2.998431 27 C 3.741886 3.586785 2.534302 3.622929 3.665011 28 C 4.408546 4.728596 3.809564 4.770507 4.656855 29 C 4.714801 5.088783 4.354173 5.125964 5.095359 30 C 4.378861 4.399514 3.851638 4.424460 4.636265 31 C 3.683396 3.113874 2.564737 3.127735 3.616364 32 H 3.131471 4.458968 5.220925 6.634596 7.640522 33 H 1.081069 2.860234 3.594277 4.874964 5.921376 34 H 4.394287 2.661276 1.923746 2.476278 3.072547 35 H 4.912051 2.737923 2.169051 1.093480 2.154570 36 H 8.130965 5.747366 5.877871 4.951786 5.672251 37 H 8.619765 6.563947 6.821759 6.313121 7.047511 38 H 10.096166 8.353172 8.558795 8.276119 8.864132 39 H 8.632774 7.298036 6.942273 7.075436 7.214468 40 H 6.856762 5.154916 4.629076 4.613518 4.790564 41 H 4.029733 3.826517 2.725396 3.862852 3.818092 42 H 5.547664 6.136989 5.438046 6.176697 6.058999 43 H 5.024641 5.080453 4.701002 5.099554 5.348803 44 H 2.722202 1.091211 2.189401 2.814669 4.226143 45 H 3.300997 1.091336 2.177555 2.731171 4.177299 46 H 6.082140 4.225620 2.786889 2.169896 1.092406 47 H 6.849158 4.711692 3.515118 2.171809 1.093040 48 H 5.881392 4.241643 2.830940 2.174930 1.092708 16 17 18 19 20 16 C 0.000000 17 C 2.433321 0.000000 18 C 2.229695 1.371871 0.000000 19 C 7.740754 6.611449 5.699879 0.000000 20 C 3.597256 2.535838 1.469538 4.230436 0.000000 21 C 4.722830 3.029005 2.502969 3.717952 1.403073 22 C 5.979348 4.406671 3.774514 2.452439 2.424829 23 C 6.327855 5.207199 4.270653 1.429236 2.801201 24 C 5.545034 4.944347 3.764555 2.452855 2.425106 25 C 4.161400 3.763885 2.486768 3.718974 1.402459 26 C 3.865336 6.248179 5.757878 10.295889 6.765829 27 C 4.872882 7.237980 6.553767 10.527727 7.370428 28 C 6.127709 8.531068 7.906743 11.862534 8.750321 29 C 6.579259 8.992338 8.555217 12.914396 9.549921 30 C 5.874877 8.222852 7.968383 12.735884 9.099138 31 C 4.533496 6.861066 6.616157 11.495571 7.771082 32 H 6.766656 7.938119 7.054430 8.902619 7.150115 33 H 5.732907 7.627678 7.224646 11.299235 8.088718 34 H 2.431061 4.181524 3.166408 7.104314 3.778836 35 H 2.119283 4.263773 4.332874 9.803785 5.702936 36 H 3.492117 1.080562 2.215685 6.607513 2.940388 37 H 4.829217 2.742009 2.729825 4.583342 2.163138 38 H 6.866913 5.070020 4.648529 2.674750 3.408171 39 H 6.187050 5.883374 4.634019 2.675892 3.408471 40 H 3.783202 4.034593 2.687245 4.593216 2.152228 41 H 4.889329 7.133894 6.273799 9.762189 6.903709 42 H 7.643478 10.059035 9.631591 13.931793 10.620130 43 H 6.520705 8.784624 8.671305 13.631089 9.876851 44 H 3.383722 5.143321 5.012079 9.889189 6.133637 45 H 2.554146 3.924890 3.538965 8.136071 4.485791 46 H 2.767143 4.797978 4.189081 8.574510 5.085189 47 H 2.690779 4.482566 4.395142 9.433939 5.581216 48 H 3.436310 5.707172 5.403769 10.242323 6.526813 21 22 23 24 25 21 C 0.000000 22 C 1.385203 0.000000 23 C 2.411816 1.402741 0.000000 24 C 2.790074 2.427806 1.401745 0.000000 25 C 2.415414 2.790016 2.411793 1.386223 0.000000 26 C 8.038709 9.080449 9.035664 7.927233 6.716377 27 C 8.702538 9.610726 9.366153 8.144282 7.059326 28 C 10.085833 10.994171 10.725086 9.481185 8.420637 29 C 10.849304 11.857318 11.714449 10.524976 9.383035 30 C 10.333156 11.441165 11.461186 10.366247 9.135301 31 C 8.979324 10.111177 10.192693 9.150225 7.887617 32 H 7.922812 8.373477 8.107654 7.346607 6.837492 33 H 9.103547 10.068836 10.130479 9.229345 8.171974 34 H 5.108965 6.003737 5.850935 4.734186 3.541328 35 H 6.804334 8.074432 8.403727 7.546532 6.171366 36 H 2.932348 4.252801 5.275532 5.288162 4.291226 37 H 1.085076 2.133079 3.389864 3.874911 3.403885 38 H 2.147336 1.084662 2.159171 3.410175 3.874649 39 H 3.874844 3.410468 2.158383 1.084778 2.148391 40 H 3.397309 3.874184 3.395171 2.143039 1.084191 41 H 8.253287 9.046857 8.671148 7.397533 6.413876 42 H 11.926508 12.923483 12.751661 11.541544 10.421503 43 H 11.064671 12.224881 12.327787 11.278526 10.014891 44 H 7.098092 8.256949 8.570624 7.793883 6.557343 45 H 5.425990 6.527670 6.827928 6.109313 4.918581 46 H 6.442098 7.429286 7.308230 6.150775 4.920427 47 H 6.779025 7.935147 8.090048 7.124705 5.812735 48 H 7.832579 8.935468 8.935618 7.822562 6.540382 26 27 28 29 30 26 C 0.000000 27 C 1.395911 0.000000 28 C 2.410304 1.386701 0.000000 29 C 2.829280 2.430473 1.386428 0.000000 30 C 2.445868 2.787276 2.383030 1.391386 0.000000 31 C 1.396727 2.380961 2.724299 2.396730 1.385629 32 H 5.638281 5.629418 6.454805 7.218818 7.226486 33 H 3.163251 3.683963 4.097686 4.094870 3.621598 34 H 3.196219 3.611384 4.996522 5.879398 5.636228 35 H 2.765112 4.043005 5.001110 5.058355 4.105295 36 H 7.302314 8.314190 9.602142 10.032830 9.218689 37 H 8.341790 9.146904 10.517373 11.167269 10.526670 38 H 10.058665 10.634535 12.020276 12.854090 12.391835 39 H 8.150270 8.182502 9.465002 10.601111 10.584257 40 H 5.897486 6.123915 7.462367 8.473584 8.317790 41 H 2.147496 1.082750 2.148322 3.405875 3.869937 42 H 3.913246 3.406977 2.148860 1.084163 2.164793 43 H 3.413056 3.871190 3.380956 2.164689 1.084449 44 H 2.742013 3.991974 4.931935 4.989357 4.054720 45 H 3.462761 4.491334 5.717432 6.141308 5.436164 46 H 3.324129 3.653953 4.733636 5.438520 5.221748 47 H 4.007964 4.727079 5.638553 5.958999 5.404779 48 H 2.666615 3.192121 3.927455 4.234302 3.845798 31 32 33 34 35 31 C 0.000000 32 H 6.485873 0.000000 33 H 3.118428 4.162490 0.000000 34 H 4.435591 5.020114 4.971546 0.000000 35 H 2.833861 7.123859 4.783822 3.479599 0.000000 36 H 7.858928 8.741188 8.550631 5.223977 5.207011 37 H 9.149346 8.377485 9.278903 5.637148 6.817705 38 H 11.045729 9.127317 10.908409 7.027134 8.943014 39 H 9.445616 7.402251 9.505452 5.022529 8.084627 40 H 7.129653 6.475929 7.586000 2.757347 5.630160 41 H 3.369531 5.288570 4.240798 3.171407 4.523045 42 H 3.390734 8.002084 4.862033 6.933426 6.065332 43 H 2.136356 8.015597 4.126205 6.557514 4.577486 44 H 2.809097 5.155182 2.682095 3.643058 2.561363 45 H 4.107629 4.597736 3.789298 2.556657 3.021122 46 H 4.247834 7.419810 6.259219 2.651602 3.062893 47 H 4.427761 8.597277 6.840044 3.881777 2.513497 48 H 3.064320 7.889434 5.745012 3.746688 2.475770 36 37 38 39 40 36 H 0.000000 37 H 2.312878 0.000000 38 H 4.712848 2.457190 0.000000 39 H 6.302132 4.959649 4.305822 0.000000 40 H 4.763122 4.300682 4.958828 2.472910 0.000000 41 H 8.210930 8.808427 10.092378 7.334096 5.433721 42 H 11.095614 12.250379 13.925600 11.576191 9.491759 43 H 9.731312 11.175096 13.144388 11.548669 9.238915 44 H 6.034495 7.109514 9.064457 8.308947 6.115153 45 H 4.830491 5.527195 7.346015 6.681115 4.607133 46 H 5.808967 6.878079 8.454571 6.377214 4.041230 47 H 5.372692 6.965358 8.864417 7.543104 5.155834 48 H 6.703282 8.112592 9.924792 8.087692 5.702721 41 42 43 44 45 41 H 0.000000 42 H 4.291289 0.000000 43 H 4.953930 2.522943 0.000000 44 H 4.477062 5.989583 4.533647 0.000000 45 H 4.567110 7.200579 6.087148 1.772236 0.000000 46 H 3.494833 6.393031 6.056474 4.767274 4.408127 47 H 4.896584 6.872470 5.984037 4.909720 4.823197 48 H 3.556775 5.130747 4.542092 4.415795 4.737552 46 47 48 46 H 0.000000 47 H 1.775401 0.000000 48 H 1.774650 1.771091 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2295883 0.0722156 0.0655257 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2349162692 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-53453.chk" B after Tr= 0.000016 0.000004 -0.000008 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40649283. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1868. Iteration 1 A*A^-1 deviation from orthogonality is 2.47D-15 for 1362 733. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1868. Iteration 1 A^-1*A deviation from orthogonality is 1.69D-15 for 1280 221. Error on total polarization charges = 0.00935 SCF Done: E(RAPF) = -1794.20712089 A.U. after 3 cycles NFock= 3 Conv=0.80D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000024 0.000000224 0.000000026 2 9 0.000000260 0.000000819 0.000000454 3 9 -0.000000018 0.000000688 0.000000095 4 8 -0.000000031 0.000000077 -0.000000035 5 7 0.000000385 -0.000000140 0.000000592 6 7 0.000000269 -0.000000251 0.000000336 7 7 0.000000712 -0.000000149 0.000000677 8 7 -0.000000087 -0.000000060 -0.000000235 9 7 -0.000000401 -0.000001681 -0.000000825 10 6 0.000000426 -0.000000422 0.000000513 11 6 0.000000448 -0.000000010 0.000000617 12 6 0.000000314 0.000000195 0.000000344 13 6 0.000000037 0.000000246 0.000000141 14 6 -0.000000056 0.000000410 0.000000006 15 6 -0.000000279 0.000000624 -0.000000207 16 6 -0.000000164 0.000000195 -0.000000042 17 6 -0.000000153 -0.000000097 -0.000000153 18 6 -0.000000169 -0.000000227 -0.000000256 19 6 -0.000000631 -0.000001258 -0.000000974 20 6 -0.000000208 -0.000000540 -0.000000422 21 6 -0.000000181 -0.000000803 -0.000000261 22 6 -0.000000149 -0.000001100 -0.000000534 23 6 -0.000000209 -0.000001194 -0.000000551 24 6 -0.000000348 -0.000000926 -0.000000442 25 6 -0.000000245 -0.000000616 -0.000000511 26 6 0.000000096 0.000000523 0.000000188 27 6 -0.000000002 0.000000498 0.000000145 28 6 0.000000036 0.000000744 0.000000143 29 6 0.000000142 0.000000959 0.000000367 30 6 0.000000188 0.000000994 0.000000498 31 6 0.000000188 0.000000776 0.000000329 32 1 0.000000480 -0.000000632 0.000000498 33 1 0.000000515 0.000000304 0.000000686 34 1 -0.000000078 -0.000000049 -0.000000116 35 1 0.000000053 0.000000596 0.000000160 36 1 -0.000000143 -0.000000183 -0.000000191 37 1 -0.000000129 -0.000000732 -0.000000279 38 1 -0.000000252 -0.000001213 -0.000000543 39 1 -0.000000446 -0.000000932 -0.000000729 40 1 -0.000000306 -0.000000452 -0.000000488 41 1 -0.000000057 0.000000307 -0.000000002 42 1 0.000000157 0.000001141 0.000000404 43 1 0.000000293 0.000001186 0.000000570 44 1 0.000000352 0.000000290 0.000000535 45 1 0.000000250 -0.000000041 0.000000268 46 1 -0.000000326 0.000000442 -0.000000338 47 1 -0.000000323 0.000000692 -0.000000300 48 1 -0.000000238 0.000000779 -0.000000159 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001681 RMS 0.000000498 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000295 RMS 0.000000041 Search for a local minimum. Step number 99 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 99 DE= -1.36D-11 DEPred=-7.50D-12 R= 1.82D+00 Trust test= 1.82D+00 RLast= 6.83D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 0 ITU= -1 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 -1 0 0 0 -1 -1 0 ITU= -1 0 -1 0 -1 -1 0 0 0 -1 -1 0 0 0 -1 0 -1 0 -1 0 ITU= -1 -1 0 -1 0 -1 0 0 -1 -1 0 0 0 -1 0 0 -1 0 0 0 ITU= 0 0 0 0 0 0 1 0 0 1 1 -1 1 -1 1 -1 -1 1 0 Eigenvalues --- 0.00211 0.00249 0.00310 0.00388 0.00543 Eigenvalues --- 0.00800 0.00940 0.01262 0.01457 0.01639 Eigenvalues --- 0.01795 0.01928 0.02047 0.02068 0.02080 Eigenvalues --- 0.02129 0.02141 0.02154 0.02175 0.02185 Eigenvalues --- 0.02195 0.02202 0.02213 0.02229 0.02234 Eigenvalues --- 0.02255 0.02263 0.02289 0.02297 0.02412 Eigenvalues --- 0.02473 0.02494 0.03118 0.04582 0.04700 Eigenvalues --- 0.04892 0.05091 0.05494 0.05557 0.05580 Eigenvalues --- 0.05862 0.06052 0.06144 0.06630 0.07317 Eigenvalues --- 0.07383 0.08475 0.08585 0.09889 0.12602 Eigenvalues --- 0.15125 0.15502 0.15737 0.15938 0.15954 Eigenvalues --- 0.15994 0.16001 0.16002 0.16009 0.16018 Eigenvalues --- 0.16023 0.16117 0.16190 0.16950 0.18518 Eigenvalues --- 0.19099 0.19292 0.20783 0.22002 0.22040 Eigenvalues --- 0.22096 0.22780 0.23005 0.23378 0.23753 Eigenvalues --- 0.23968 0.24467 0.24683 0.24850 0.24976 Eigenvalues --- 0.25076 0.25171 0.25813 0.26331 0.26572 Eigenvalues --- 0.27220 0.28497 0.29397 0.29901 0.31022 Eigenvalues --- 0.32146 0.33561 0.34447 0.34495 0.34529 Eigenvalues --- 0.34649 0.34686 0.34823 0.34978 0.35353 Eigenvalues --- 0.35415 0.35437 0.35464 0.35496 0.35568 Eigenvalues --- 0.35686 0.35979 0.36083 0.36499 0.36984 Eigenvalues --- 0.39445 0.40862 0.41145 0.42013 0.42337 Eigenvalues --- 0.42882 0.44068 0.45322 0.45633 0.46568 Eigenvalues --- 0.46745 0.46814 0.47150 0.47342 0.47545 Eigenvalues --- 0.47927 0.48419 0.49196 0.51143 0.51444 Eigenvalues --- 0.52424 0.53693 0.54055 0.56155 0.59267 Eigenvalues --- 0.64863 0.67656 1.26526 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 99 98 97 96 95 94 93 92 91 90 RFO step: Lambda=-3.29585367D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.11338131D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002664 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28399 -0.00000 0.00000 -0.00000 -0.00000 3.28399 R2 3.24078 -0.00000 0.00000 -0.00000 -0.00000 3.24078 R3 2.56040 -0.00000 0.00000 -0.00000 -0.00000 2.56039 R4 2.54003 0.00000 0.00000 -0.00000 -0.00000 2.54003 R5 2.65202 -0.00000 0.00000 -0.00000 -0.00000 2.65202 R6 1.84701 -0.00000 0.00000 -0.00000 -0.00000 1.84701 R7 2.55187 -0.00000 0.00000 -0.00000 -0.00000 2.55187 R8 2.54375 0.00000 0.00000 0.00000 0.00000 2.54375 R9 2.73198 -0.00000 0.00000 0.00000 0.00000 2.73198 R10 2.49770 -0.00000 0.00000 0.00000 0.00000 2.49770 R11 2.56659 -0.00000 0.00000 -0.00000 -0.00000 2.56659 R12 2.49785 0.00000 0.00000 0.00000 0.00000 2.49786 R13 2.46561 0.00000 0.00000 0.00000 0.00000 2.46561 R14 2.60519 0.00000 0.00000 0.00000 0.00000 2.60519 R15 2.19787 0.00000 0.00000 0.00000 0.00000 2.19787 R16 2.04441 -0.00000 0.00000 -0.00000 -0.00000 2.04441 R17 2.04293 0.00000 0.00000 -0.00000 -0.00000 2.04293 R18 2.93706 0.00000 0.00000 0.00000 0.00000 2.93706 R19 2.06209 -0.00000 0.00000 -0.00000 -0.00000 2.06209 R20 2.06233 -0.00000 0.00000 -0.00000 -0.00000 2.06233 R21 2.95973 0.00000 0.00000 -0.00000 -0.00000 2.95973 R22 2.88182 0.00000 0.00000 0.00000 0.00000 2.88182 R23 2.89967 -0.00000 0.00000 0.00000 0.00000 2.89967 R24 2.84265 0.00000 0.00000 0.00000 0.00000 2.84265 R25 2.06638 -0.00000 0.00000 -0.00000 -0.00000 2.06638 R26 2.06435 0.00000 0.00000 0.00000 0.00000 2.06435 R27 2.06555 -0.00000 0.00000 -0.00000 -0.00000 2.06555 R28 2.06492 0.00000 0.00000 -0.00000 -0.00000 2.06492 R29 2.59246 0.00000 0.00000 0.00000 0.00000 2.59246 R30 2.04197 0.00000 0.00000 -0.00000 -0.00000 2.04197 R31 2.77702 0.00000 0.00000 0.00000 0.00000 2.77702 R32 2.70086 -0.00000 0.00000 -0.00000 -0.00000 2.70086 R33 2.65142 0.00000 0.00000 0.00000 0.00000 2.65142 R34 2.65026 0.00000 0.00000 0.00000 0.00000 2.65026 R35 2.61765 -0.00000 0.00000 -0.00000 -0.00000 2.61765 R36 2.05050 0.00000 0.00000 -0.00000 -0.00000 2.05050 R37 2.65080 -0.00000 0.00000 0.00000 0.00000 2.65080 R38 2.04971 -0.00000 0.00000 -0.00000 -0.00000 2.04971 R39 2.64891 -0.00000 0.00000 -0.00000 -0.00000 2.64891 R40 2.61958 0.00000 0.00000 0.00000 0.00000 2.61958 R41 2.04993 -0.00000 0.00000 -0.00000 -0.00000 2.04993 R42 2.04882 0.00000 0.00000 -0.00000 -0.00000 2.04882 R43 2.63789 -0.00000 0.00000 -0.00000 -0.00000 2.63789 R44 2.63943 0.00000 0.00000 -0.00000 -0.00000 2.63943 R45 2.62049 0.00000 0.00000 0.00000 0.00000 2.62049 R46 2.04610 0.00000 0.00000 0.00000 0.00000 2.04610 R47 2.61997 -0.00000 0.00000 0.00000 0.00000 2.61997 R48 2.62934 0.00000 0.00000 0.00000 0.00000 2.62934 R49 2.04877 0.00000 0.00000 0.00000 0.00000 2.04877 R50 2.61846 -0.00000 0.00000 -0.00000 -0.00000 2.61846 R51 2.04931 -0.00000 0.00000 -0.00000 -0.00000 2.04931 A1 1.56409 0.00000 0.00000 0.00000 0.00000 1.56409 A2 1.85758 -0.00000 0.00000 -0.00000 -0.00000 1.85758 A3 1.91338 -0.00000 0.00000 0.00000 0.00000 1.91338 A4 2.11061 -0.00000 0.00000 -0.00000 -0.00000 2.11061 A5 2.25878 0.00000 0.00000 0.00000 0.00000 2.25878 A6 1.78733 0.00000 0.00000 0.00000 0.00000 1.78734 A7 1.78476 -0.00000 0.00000 0.00000 0.00000 1.78476 A8 1.96107 -0.00000 0.00000 0.00000 0.00000 1.96107 A9 2.01072 0.00000 0.00000 -0.00000 -0.00000 2.01072 A10 2.12132 -0.00000 0.00000 -0.00000 -0.00000 2.12132 A11 2.15113 -0.00000 0.00000 0.00000 0.00000 2.15113 A12 1.92858 -0.00000 0.00000 -0.00000 -0.00000 1.92858 A13 2.14607 0.00000 0.00000 0.00000 0.00000 2.14607 A14 2.20848 -0.00000 0.00000 0.00000 0.00000 2.20848 A15 1.96939 -0.00000 0.00000 -0.00000 -0.00000 1.96939 A16 1.89858 0.00000 0.00000 0.00000 0.00000 1.89858 A17 1.85784 0.00000 0.00000 -0.00000 -0.00000 1.85784 A18 1.92835 0.00000 0.00000 0.00000 0.00000 1.92835 A19 1.91199 0.00000 0.00000 -0.00000 -0.00000 1.91199 A20 1.89515 -0.00000 0.00000 0.00000 0.00000 1.89515 A21 1.91794 -0.00000 0.00000 -0.00000 -0.00000 1.91794 A22 1.92584 -0.00000 0.00000 0.00000 0.00000 1.92584 A23 1.87165 0.00000 0.00000 -0.00000 -0.00000 1.87165 A24 1.90699 0.00000 0.00000 0.00000 0.00000 1.90700 A25 1.91502 -0.00000 0.00000 0.00000 0.00000 1.91502 A26 1.92623 -0.00000 0.00000 -0.00000 -0.00000 1.92623 A27 1.94689 -0.00000 0.00000 0.00000 0.00000 1.94689 A28 1.92833 0.00000 0.00000 0.00000 0.00000 1.92833 A29 1.88421 0.00000 0.00000 -0.00000 -0.00000 1.88421 A30 1.91082 -0.00000 0.00000 -0.00000 -0.00000 1.91082 A31 1.90224 0.00000 0.00000 -0.00000 -0.00000 1.90224 A32 1.89015 0.00000 0.00000 -0.00000 -0.00000 1.89015 A33 1.92431 -0.00000 0.00000 -0.00000 -0.00000 1.92431 A34 1.92629 0.00000 0.00000 -0.00000 -0.00000 1.92629 A35 1.93095 0.00000 0.00000 0.00000 0.00000 1.93096 A36 1.89643 -0.00000 0.00000 -0.00000 -0.00000 1.89643 A37 1.89567 -0.00000 0.00000 0.00000 0.00000 1.89567 A38 1.88930 -0.00000 0.00000 -0.00000 -0.00000 1.88930 A39 1.98177 0.00000 0.00000 0.00000 0.00000 1.98177 A40 2.14274 0.00000 0.00000 -0.00000 -0.00000 2.14274 A41 2.15838 -0.00000 0.00000 0.00000 0.00000 2.15838 A42 1.92822 -0.00000 0.00000 0.00000 0.00000 1.92822 A43 2.10590 -0.00000 0.00000 -0.00000 -0.00000 2.10590 A44 2.24879 0.00000 0.00000 0.00000 0.00000 2.24880 A45 1.98955 -0.00000 0.00000 -0.00000 -0.00000 1.98955 A46 2.08860 -0.00000 0.00000 0.00000 0.00000 2.08861 A47 2.20493 0.00000 0.00000 0.00000 0.00000 2.20493 A48 2.11548 0.00000 0.00000 0.00000 0.00000 2.11548 A49 2.09345 0.00000 0.00000 0.00000 0.00000 2.09345 A50 2.07426 -0.00000 0.00000 -0.00000 -0.00000 2.07426 A51 2.10897 -0.00000 0.00000 0.00000 0.00000 2.10897 A52 2.09847 0.00000 0.00000 0.00000 0.00000 2.09847 A53 2.07560 0.00000 0.00000 -0.00000 -0.00000 2.07560 A54 2.09063 0.00000 0.00000 0.00000 0.00000 2.09063 A55 2.09951 -0.00000 0.00000 -0.00000 -0.00000 2.09951 A56 2.09301 0.00000 0.00000 0.00000 0.00000 2.09301 A57 2.09417 -0.00000 0.00000 -0.00000 -0.00000 2.09417 A58 2.09597 -0.00000 0.00000 0.00000 0.00000 2.09597 A59 2.09304 0.00000 0.00000 -0.00000 -0.00000 2.09304 A60 2.09057 0.00000 0.00000 0.00000 0.00000 2.09057 A61 2.09303 0.00000 0.00000 0.00000 0.00000 2.09303 A62 2.09958 -0.00000 0.00000 -0.00000 -0.00000 2.09958 A63 2.10886 -0.00000 0.00000 0.00000 0.00000 2.10886 A64 2.08274 0.00000 0.00000 0.00000 0.00000 2.08274 A65 2.09156 0.00000 0.00000 -0.00000 -0.00000 2.09156 A66 2.09976 -0.00000 0.00000 -0.00000 -0.00000 2.09976 A67 2.14152 0.00000 0.00000 -0.00000 -0.00000 2.14152 A68 2.04182 -0.00000 0.00000 0.00000 0.00000 2.04182 A69 2.09510 0.00000 0.00000 0.00000 0.00000 2.09510 A70 2.08655 -0.00000 0.00000 -0.00000 -0.00000 2.08655 A71 2.10154 0.00000 0.00000 -0.00000 -0.00000 2.10154 A72 2.07013 -0.00000 0.00000 -0.00000 -0.00000 2.07013 A73 2.07623 0.00000 0.00000 0.00000 0.00000 2.07623 A74 2.13682 -0.00000 0.00000 -0.00000 -0.00000 2.13682 A75 2.06226 0.00000 0.00000 0.00000 0.00000 2.06226 A76 2.10090 -0.00000 0.00000 0.00000 0.00000 2.10090 A77 2.12003 -0.00000 0.00000 -0.00000 -0.00000 2.12003 A78 2.08259 0.00000 0.00000 -0.00000 -0.00000 2.08259 A79 2.11945 -0.00000 0.00000 -0.00000 -0.00000 2.11945 A80 2.08114 0.00000 0.00000 0.00000 0.00000 2.08114 A81 2.08334 0.00000 0.00000 -0.00000 -0.00000 2.08334 A82 2.05206 -0.00000 0.00000 0.00000 0.00000 2.05206 A83 2.14778 0.00000 0.00000 -0.00000 -0.00000 2.14778 A84 3.14103 0.00000 0.00000 -0.00000 -0.00000 3.14103 A85 3.14245 0.00000 0.00000 -0.00000 -0.00000 3.14245 D1 0.00082 -0.00000 0.00000 -0.00000 -0.00000 0.00082 D2 3.11687 -0.00000 0.00000 -0.00000 -0.00000 3.11686 D3 0.00676 0.00000 0.00000 0.00000 0.00000 0.00676 D4 -3.11186 0.00000 0.00000 -0.00000 -0.00000 -3.11186 D5 1.27052 0.00000 0.00000 0.00000 0.00000 1.27053 D6 -0.83348 -0.00000 0.00000 0.00000 0.00000 -0.83348 D7 -2.93207 0.00000 0.00000 0.00000 0.00000 -2.93206 D8 0.00187 -0.00000 0.00000 0.00000 0.00000 0.00187 D9 3.11518 -0.00000 0.00000 -0.00000 -0.00000 3.11518 D10 -0.00285 0.00000 0.00000 -0.00000 -0.00000 -0.00285 D11 -3.13384 -0.00000 0.00000 -0.00000 -0.00000 -3.13384 D12 -3.11304 0.00000 0.00000 0.00000 0.00000 -3.11304 D13 0.03915 0.00000 0.00000 0.00000 0.00000 0.03915 D14 -1.56341 -0.00000 0.00000 -0.00002 -0.00002 -1.56343 D15 2.57341 -0.00000 0.00000 -0.00002 -0.00002 2.57339 D16 0.53432 -0.00000 0.00000 -0.00002 -0.00002 0.53430 D17 1.54370 -0.00000 0.00000 -0.00002 -0.00002 1.54368 D18 -0.60266 -0.00000 0.00000 -0.00003 -0.00003 -0.60269 D19 -2.64175 -0.00000 0.00000 -0.00003 -0.00003 -2.64178 D20 -0.00034 -0.00000 0.00000 -0.00000 -0.00000 -0.00034 D21 3.13367 0.00000 0.00000 -0.00000 -0.00000 3.13367 D22 -0.00129 0.00000 0.00000 0.00000 0.00000 -0.00129 D23 -3.13516 0.00000 0.00000 -0.00000 -0.00000 -3.13516 D24 0.00243 -0.00000 0.00000 0.00000 0.00000 0.00243 D25 3.13295 0.00000 0.00000 -0.00000 -0.00000 3.13295 D26 -0.00822 0.00000 0.00000 0.00000 0.00000 -0.00822 D27 -3.12400 0.00000 0.00000 0.00000 0.00000 -3.12400 D28 0.01375 -0.00000 0.00000 -0.00000 -0.00000 0.01375 D29 3.14111 -0.00000 0.00000 0.00000 0.00000 3.14111 D30 0.92107 -0.00000 0.00000 -0.00001 -0.00001 0.92106 D31 3.03643 -0.00000 0.00000 -0.00001 -0.00001 3.03642 D32 -1.13276 -0.00000 0.00000 -0.00001 -0.00001 -1.13276 D33 3.05077 -0.00000 0.00000 -0.00001 -0.00001 3.05077 D34 -1.11706 -0.00000 0.00000 -0.00000 -0.00000 -1.11706 D35 0.99694 -0.00000 0.00000 -0.00000 -0.00000 0.99694 D36 -1.14529 -0.00000 0.00000 -0.00000 -0.00000 -1.14530 D37 0.97006 -0.00000 0.00000 -0.00000 -0.00000 0.97006 D38 3.08407 -0.00000 0.00000 -0.00000 -0.00000 3.08406 D39 -1.05488 0.00000 0.00000 -0.00000 -0.00000 -1.05489 D40 1.07487 -0.00000 0.00000 -0.00000 -0.00000 1.07487 D41 3.13880 0.00000 0.00000 -0.00000 -0.00000 3.13880 D42 3.11775 -0.00000 0.00000 -0.00000 -0.00000 3.11775 D43 -1.03568 -0.00000 0.00000 -0.00000 -0.00000 -1.03568 D44 1.02825 0.00000 0.00000 -0.00000 -0.00000 1.02825 D45 1.01057 -0.00000 0.00000 -0.00000 -0.00000 1.01057 D46 3.14033 -0.00000 0.00000 -0.00000 -0.00000 3.14032 D47 -1.07892 -0.00000 0.00000 -0.00000 -0.00000 -1.07893 D48 -0.01249 0.00000 0.00000 0.00000 0.00000 -0.01249 D49 -3.14008 0.00000 0.00000 0.00000 0.00000 -3.14007 D50 2.06998 -0.00000 0.00000 0.00000 0.00000 2.06998 D51 -1.05761 -0.00000 0.00000 0.00000 0.00000 -1.05761 D52 -2.11083 0.00000 0.00000 0.00000 0.00000 -2.11083 D53 1.04477 0.00000 0.00000 0.00000 0.00000 1.04477 D54 1.00718 0.00000 0.00000 0.00000 0.00000 1.00718 D55 3.10242 0.00000 0.00000 -0.00000 -0.00000 3.10242 D56 -1.09013 0.00000 0.00000 -0.00000 -0.00000 -1.09013 D57 -1.13264 -0.00000 0.00000 -0.00000 -0.00000 -1.13264 D58 0.96261 -0.00000 0.00000 -0.00000 -0.00000 0.96261 D59 3.05324 -0.00000 0.00000 -0.00000 -0.00000 3.05324 D60 3.08600 0.00000 0.00000 0.00000 0.00000 3.08600 D61 -1.10194 0.00000 0.00000 -0.00000 -0.00000 -1.10194 D62 0.98869 0.00000 0.00000 -0.00000 -0.00000 0.98869 D63 2.36177 0.00000 0.00000 0.00001 0.00001 2.36178 D64 -0.80796 0.00000 0.00000 0.00000 0.00000 -0.80795 D65 -1.77058 0.00000 0.00000 0.00001 0.00001 -1.77057 D66 1.34288 0.00000 0.00000 0.00001 0.00001 1.34288 D67 0.30148 0.00000 0.00000 0.00001 0.00001 0.30149 D68 -2.86825 0.00000 0.00000 0.00000 0.00000 -2.86825 D69 -0.01286 -0.00000 0.00000 -0.00000 -0.00000 -0.01286 D70 -3.13910 -0.00000 0.00000 -0.00000 -0.00000 -3.13910 D71 3.10336 -0.00000 0.00000 0.00000 0.00000 3.10336 D72 -0.02288 0.00000 0.00000 0.00000 0.00000 -0.02288 D73 2.86911 0.00000 0.00000 0.00003 0.00003 2.86914 D74 -0.27393 0.00000 0.00000 0.00003 0.00003 -0.27390 D75 -0.28863 0.00000 0.00000 0.00003 0.00003 -0.28859 D76 2.85152 0.00000 0.00000 0.00003 0.00003 2.85155 D77 3.12972 -0.00000 0.00000 0.00000 0.00000 3.12972 D78 -0.03088 0.00000 0.00000 0.00000 0.00000 -0.03088 D79 -0.01044 -0.00000 0.00000 0.00000 0.00000 -0.01044 D80 3.11214 0.00000 0.00000 0.00000 0.00000 3.11215 D81 -3.13286 -0.00000 0.00000 -0.00000 -0.00000 -3.13286 D82 0.00039 0.00000 0.00000 -0.00000 -0.00000 0.00039 D83 0.00732 -0.00000 0.00000 -0.00000 -0.00000 0.00732 D84 3.14057 0.00000 0.00000 -0.00000 -0.00000 3.14057 D85 0.00632 0.00000 0.00000 -0.00000 -0.00000 0.00632 D86 3.13841 0.00000 0.00000 0.00000 0.00000 3.13841 D87 -3.11651 -0.00000 0.00000 -0.00000 -0.00000 -3.11651 D88 0.01558 -0.00000 0.00000 -0.00000 -0.00000 0.01558 D89 3.13927 -0.00000 0.00000 -0.00000 -0.00000 3.13927 D90 0.00104 -0.00000 0.00000 -0.00000 -0.00000 0.00104 D91 0.00714 -0.00000 0.00000 -0.00000 -0.00000 0.00714 D92 -3.13109 -0.00000 0.00000 -0.00000 -0.00000 -3.13109 D93 3.14085 -0.00000 0.00000 -0.00000 -0.00000 3.14085 D94 0.00279 -0.00000 0.00000 -0.00000 -0.00000 0.00278 D95 -0.00411 -0.00000 0.00000 0.00000 0.00000 -0.00411 D96 3.14101 -0.00000 0.00000 0.00000 0.00000 3.14101 D97 -0.00013 0.00000 0.00000 0.00000 0.00000 -0.00013 D98 -3.13335 -0.00000 0.00000 0.00000 0.00000 -3.13335 D99 3.13792 0.00000 0.00000 0.00000 0.00000 3.13792 D100 0.00470 -0.00000 0.00000 0.00000 0.00000 0.00470 D101 -3.12829 -0.00000 0.00000 0.00000 0.00000 -3.12829 D102 0.01275 -0.00000 0.00000 0.00000 0.00000 0.01275 D103 0.00008 -0.00000 0.00000 0.00000 0.00000 0.00008 D104 3.14111 0.00000 0.00000 0.00000 0.00000 3.14111 D105 -0.01083 0.00000 0.00000 -0.00000 -0.00000 -0.01083 D106 3.12856 0.00000 0.00000 -0.00000 -0.00000 3.12856 D107 -3.13885 0.00000 0.00000 -0.00000 -0.00000 -3.13886 D108 0.00054 -0.00000 0.00000 -0.00000 -0.00000 0.00054 D109 3.14109 0.00000 0.00000 0.00000 0.00000 3.14109 D110 -0.00063 0.00000 0.00000 -0.00000 -0.00000 -0.00063 D111 0.00006 -0.00000 0.00000 0.00000 0.00000 0.00006 D112 3.14153 -0.00000 0.00000 -0.00000 -0.00000 3.14153 D113 -3.14116 -0.00000 0.00000 -0.00000 -0.00000 -3.14116 D114 0.00016 -0.00000 0.00000 -0.00000 -0.00000 0.00016 D115 0.00055 -0.00000 0.00000 0.00000 0.00000 0.00055 D116 -3.14131 -0.00000 0.00000 -0.00000 -0.00000 -3.14131 D117 0.00006 -0.00000 0.00000 -0.00000 -0.00000 0.00006 D118 -3.14080 -0.00000 0.00000 -0.00000 -0.00000 -3.14080 D119 -3.14126 -0.00000 0.00000 0.00000 0.00000 -3.14126 D120 0.00106 -0.00000 0.00000 0.00000 0.00000 0.00106 D121 3.13882 -0.00000 0.00000 0.00000 0.00000 3.13882 D122 -0.00061 0.00000 0.00000 0.00000 0.00000 -0.00061 D123 -0.00349 -0.00000 0.00000 0.00000 0.00000 -0.00349 D124 3.14026 0.00000 0.00000 0.00000 0.00000 3.14026 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000157 0.000006 NO RMS Displacement 0.000027 0.000004 NO Predicted change in Energy=-1.480763D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965005 7.977806 6.696180 2 9 0 -2.000555 10.814039 2.790447 3 9 0 2.384583 9.355866 -0.047436 4 8 0 1.084285 8.430113 4.473324 5 7 0 1.112238 11.209731 5.093613 6 7 0 2.117104 10.937283 5.953599 7 7 0 2.694616 12.634656 4.573016 8 7 0 -0.488044 7.380434 6.491701 9 7 0 3.764726 4.202469 11.976112 10 6 0 3.038856 11.816496 5.601010 11 6 0 1.474436 12.219233 4.280166 12 6 0 -0.110568 10.438706 5.111381 13 6 0 -0.054000 9.196429 4.179093 14 6 0 -1.351653 8.342121 4.377334 15 6 0 -1.365910 7.116382 3.454371 16 6 0 -1.473551 7.894176 5.808174 17 6 0 -2.183211 7.277919 8.052647 18 6 0 -0.863214 7.031637 7.771604 19 6 0 2.980869 4.684905 11.265097 20 6 0 0.124511 6.436285 8.682370 21 6 0 -0.109852 6.366542 10.063972 22 6 0 0.820451 5.791081 10.913777 23 6 0 2.016714 5.277022 10.391876 24 6 0 2.266440 5.348614 9.014414 25 6 0 1.326456 5.923459 8.173226 26 6 0 0.067771 9.647530 2.727444 27 6 0 1.184451 9.289979 1.969982 28 6 0 1.297006 9.716442 0.655295 29 6 0 0.330560 10.498854 0.042110 30 6 0 -0.788114 10.862854 0.785095 31 6 0 -0.898401 10.436320 2.098820 32 1 0 3.991812 11.872388 6.110091 33 1 0 0.826406 12.616653 3.511514 34 1 0 0.907645 7.989450 5.327673 35 1 0 -2.211413 8.975234 4.141371 36 1 0 -2.733405 7.070021 8.959112 37 1 0 -1.019853 6.780916 10.485375 38 1 0 0.631550 5.744477 11.980846 39 1 0 3.191786 4.951565 8.610892 40 1 0 1.515281 5.972397 7.106727 41 1 0 1.959301 8.679496 2.416374 42 1 0 0.452546 10.813412 -0.988220 43 1 0 -1.576571 11.472910 0.358250 44 1 0 -0.940308 11.089432 4.830616 45 1 0 -0.256497 10.114582 6.143205 46 1 0 -0.483929 6.497378 3.634080 47 1 0 -2.259256 6.513447 3.636414 48 1 0 -1.368450 7.423872 2.405823 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.922309 0.000000 3 F 8.717426 5.423033 0.000000 4 O 4.641381 4.246342 4.794275 0.000000 5 N 5.444031 3.892381 5.611245 2.848126 0.000000 6 N 5.927712 5.193827 6.211671 3.089310 1.350393 7 N 7.630556 5.341987 5.674078 4.503475 2.192111 8 N 2.556170 5.270352 7.410441 2.765481 4.379391 9 N 9.349873 12.701487 13.154011 9.019399 10.173800 10 C 7.209805 5.856608 6.195782 4.069351 2.082660 11 C 6.598141 4.033534 5.268338 3.814048 1.346097 12 C 4.088451 3.016565 5.831957 2.422650 1.445700 13 C 4.036672 2.886880 4.882178 1.403391 2.499968 14 C 2.848276 3.008265 5.879263 2.439416 3.847987 15 C 3.715976 3.810018 5.598584 2.961015 5.058047 16 C 1.737810 4.232022 7.163094 2.934549 4.264952 17 C 1.714949 6.342575 9.528587 4.981529 5.922416 18 C 2.543481 6.357046 8.779955 4.077638 5.341396 19 C 8.189727 11.584497 12.253442 7.984472 9.173459 20 C 3.983259 7.641688 9.478470 4.755269 6.053145 21 C 4.700010 8.732649 10.835075 6.077798 7.046592 22 C 6.074502 9.958749 11.631956 6.965165 7.957463 23 C 6.765348 10.226374 11.213899 6.770573 8.005417 24 C 6.297212 9.317504 9.909045 5.613789 7.145458 25 C 4.981832 7.997568 8.971083 4.475626 6.121649 26 C 5.266553 2.375434 3.626658 2.358708 3.021612 27 C 6.424697 3.624940 2.348326 2.648797 3.667115 28 C 7.594727 4.078909 1.344125 4.034506 4.686440 29 C 7.841752 3.617567 2.352329 4.948075 5.160818 30 C 6.928440 2.343892 3.609727 4.798660 4.721757 31 C 5.608107 1.354903 4.068389 3.687029 3.689122 32 H 7.994284 6.931710 6.843333 4.793952 3.124786 33 H 6.784969 3.429441 5.072157 4.303336 2.136391 34 H 4.107355 4.782619 5.739359 0.977393 3.235252 35 H 2.844260 2.291432 6.230102 3.356930 4.116600 36 H 2.449199 7.253080 10.608337 6.045403 6.846039 37 H 4.424270 8.742984 11.364888 6.579666 7.295979 38 H 6.771312 10.820900 12.680490 7.986269 8.805342 39 H 7.122523 9.757386 9.747620 5.801838 7.473983 40 H 4.925767 7.377864 7.961507 3.627800 5.625366 41 H 6.561853 4.514052 2.590116 2.249198 3.779843 42 H 8.875265 4.505112 2.596591 5.992302 6.130331 43 H 7.369725 2.555279 4.509679 5.768241 5.451845 44 H 4.154750 2.315655 6.152686 3.361341 2.072820 45 H 3.493939 3.843431 6.773109 2.724635 2.043143 46 H 4.209972 4.652465 5.472922 2.626612 5.185003 47 H 3.464766 4.390635 6.573838 3.943767 5.962004 48 H 4.611182 3.469975 4.882247 3.361992 5.264101 6 7 8 9 10 6 N 0.000000 7 N 2.262875 0.000000 8 N 4.441567 6.435644 0.000000 9 N 9.183847 11.271768 7.633104 0.000000 10 C 1.321727 1.358182 5.736811 9.957019 0.000000 11 C 2.203814 1.321808 5.670642 11.346432 2.086681 12 C 2.433194 3.602928 3.376506 10.051521 3.472307 13 C 3.300475 4.419442 2.972270 10.015778 4.295621 14 C 4.609963 5.902240 2.478147 10.052636 5.731076 15 C 5.742544 6.941944 3.172656 10.365055 6.789779 16 C 4.708976 6.432059 1.304747 8.894476 5.982419 17 C 6.024090 8.037143 2.306654 7.760793 7.340245 18 C 5.238464 7.367696 1.378609 6.862937 6.544655 19 C 8.249262 10.395404 6.487260 1.163064 9.107405 20 C 5.628108 7.868420 2.462858 5.393499 6.850902 21 C 6.538056 8.792320 3.732576 4.832374 7.715853 22 C 7.264163 9.515895 4.877803 3.510128 8.333813 23 C 7.193534 9.404970 5.090139 2.592299 8.170795 24 C 6.373705 8.543756 4.252006 3.511433 7.354010 25 C 5.539883 7.737800 2.871013 4.834140 6.654059 26 C 4.033771 4.385131 4.429253 11.351389 4.667884 27 C 4.410517 4.499249 5.185513 11.517952 4.796505 28 C 5.498640 5.081124 6.535057 12.831774 5.648394 29 C 6.191095 5.538909 7.210539 13.923302 6.322374 30 C 5.929525 5.442153 6.691983 13.795939 6.224803 31 C 4.919711 4.885089 5.366958 12.576428 5.447221 32 H 2.100819 2.150900 6.355500 9.658646 1.081856 33 H 3.232641 2.148794 6.166626 12.291527 3.146614 34 H 3.247198 5.033956 1.916718 8.167367 4.388970 35 H 5.086243 6.135699 3.322264 10.948822 6.145620 36 H 6.893204 8.925605 3.350541 7.716919 8.192977 37 H 6.903107 9.111506 4.073288 5.635857 8.104765 38 H 8.093195 10.325055 5.836143 3.492077 9.130545 39 H 6.636639 8.693763 4.891986 3.494869 7.497337 40 H 5.132445 7.224695 2.524705 5.648323 6.224304 41 H 4.199341 4.564546 4.928017 10.709432 4.598708 42 H 7.139675 6.266670 8.283675 14.924778 7.149345 43 H 6.725924 6.112032 7.453353 14.709299 6.993336 44 H 3.260676 3.958124 4.089060 10.982974 4.117751 45 H 2.519280 4.186327 2.765976 9.227465 3.748312 46 H 5.644316 6.975022 2.990954 9.638837 6.676215 47 H 6.640196 7.930150 3.470090 10.544171 7.749320 48 H 6.089324 6.953956 4.179881 11.327725 6.994906 11 12 13 14 15 11 C 0.000000 12 C 2.524566 0.000000 13 C 3.388757 1.554224 0.000000 14 C 4.798773 2.544560 1.566220 0.000000 15 C 5.898185 3.919107 2.563772 1.534438 0.000000 16 C 5.452665 2.969491 2.522875 1.504267 2.481317 17 C 7.212945 4.789308 4.818573 3.915603 4.673138 18 C 6.675769 4.387639 4.271684 3.671105 4.347227 19 C 10.383867 8.973930 8.931726 8.921169 9.263585 20 C 7.392171 5.369041 5.284862 4.934026 5.478673 21 C 8.379521 6.411761 6.530175 6.146774 6.769546 22 C 9.260326 7.492330 7.597173 7.345130 7.885387 23 C 9.265061 7.684526 7.632056 7.544232 7.934378 24 C 8.381276 6.840531 6.600792 6.599560 6.872630 25 C 7.403688 5.641577 5.345194 5.237461 5.562328 26 C 3.317124 2.518118 1.524993 2.537911 2.998429 27 C 3.741867 3.586786 2.534302 3.622928 3.665008 28 C 4.408530 4.728597 3.809564 4.770506 4.656851 29 C 4.714793 5.088783 4.354173 5.125963 5.095356 30 C 4.378860 4.399513 3.851638 4.424460 4.636263 31 C 3.683396 3.113873 2.564737 3.127736 3.616362 32 H 3.131471 4.458967 5.220929 6.634595 7.640525 33 H 1.081069 2.860236 3.594260 4.874957 5.921359 34 H 4.394268 2.661276 1.923745 2.476277 3.072549 35 H 4.912054 2.737923 2.169051 1.093480 2.154570 36 H 8.130981 5.747378 5.877875 4.951785 5.672245 37 H 8.619825 6.563996 6.821787 6.313131 7.047503 38 H 10.096207 8.353208 8.558815 8.276125 8.864127 39 H 8.632699 7.298002 6.942251 7.075431 7.214481 40 H 6.856682 5.154872 4.629046 4.613512 4.790581 41 H 4.029709 3.826518 2.725396 3.862850 3.818088 42 H 5.547656 6.136989 5.438046 6.176697 6.058996 43 H 5.024646 5.080452 4.701003 5.099555 5.348802 44 H 2.722211 1.091211 2.189402 2.814674 4.226146 45 H 3.301000 1.091335 2.177555 2.731169 4.177299 46 H 6.082125 4.225622 2.786890 2.169896 1.092406 47 H 6.849151 4.711693 3.515118 2.171809 1.093040 48 H 5.881382 4.241643 2.830941 2.174930 1.092708 16 17 18 19 20 16 C 0.000000 17 C 2.433321 0.000000 18 C 2.229695 1.371871 0.000000 19 C 7.740755 6.611450 5.699879 0.000000 20 C 3.597256 2.535839 1.469538 4.230436 0.000000 21 C 4.722833 3.029002 2.502970 3.717951 1.403073 22 C 5.979351 4.406669 3.774515 2.452439 2.424829 23 C 6.327856 5.207201 4.270654 1.429235 2.801202 24 C 5.545033 4.944350 3.764556 2.452854 2.425106 25 C 4.161398 3.763889 2.486768 3.718974 1.402459 26 C 3.865336 6.248181 5.757880 10.295888 6.765830 27 C 4.872880 7.237980 6.553767 10.527725 7.370427 28 C 6.127708 8.531068 7.906742 11.862532 8.750320 29 C 6.579260 8.992339 8.555218 12.914394 9.549922 30 C 5.874878 8.222856 7.968385 12.735883 9.099140 31 C 4.533498 6.861071 6.616160 11.495571 7.771085 32 H 6.766648 7.938109 7.054415 8.902584 7.150095 33 H 5.732909 7.627698 7.224651 11.299221 8.088718 34 H 2.431060 4.181525 3.166409 7.104314 3.778837 35 H 2.119283 4.263773 4.332874 9.803785 5.702936 36 H 3.492116 1.080562 2.215686 6.607516 2.940390 37 H 4.829223 2.742002 2.729826 4.583340 2.163138 38 H 6.866916 5.070017 4.648529 2.674750 3.408171 39 H 6.187047 5.883379 4.634019 2.675892 3.408471 40 H 3.783199 4.034600 2.687246 4.593216 2.152228 41 H 4.889327 7.133892 6.273797 9.762186 6.903706 42 H 7.643479 10.059036 9.631592 13.931791 10.620130 43 H 6.520707 8.784629 8.671308 13.631089 9.876854 44 H 3.383731 5.143338 5.012091 9.889193 6.133647 45 H 2.554148 3.924901 3.538974 8.136075 4.485799 46 H 2.767143 4.797973 4.189081 8.574516 5.085191 47 H 2.690778 4.482557 4.395139 9.433943 5.581216 48 H 3.436310 5.707168 5.403769 10.242327 6.526814 21 22 23 24 25 21 C 0.000000 22 C 1.385203 0.000000 23 C 2.411816 1.402741 0.000000 24 C 2.790073 2.427805 1.401745 0.000000 25 C 2.415414 2.790015 2.411793 1.386223 0.000000 26 C 8.038723 9.080461 9.035665 7.927220 6.716363 27 C 8.702550 9.610736 9.366151 8.144267 7.059310 28 C 10.085845 10.994181 10.725084 9.481170 8.420622 29 C 10.849317 11.857329 11.714448 10.524963 9.383021 30 C 10.333170 11.441178 11.461187 10.366235 9.135289 31 C 8.979340 10.111190 10.192695 9.150214 7.887605 32 H 7.922826 8.373484 8.107623 7.346539 6.837427 33 H 9.103580 10.068861 10.130469 9.229302 8.171931 34 H 5.108978 6.003748 5.850936 4.734174 3.541312 35 H 6.804340 8.074436 8.403728 7.546529 6.171362 36 H 2.932342 4.252798 5.275536 5.288170 4.291235 37 H 1.085076 2.133078 3.389864 3.874911 3.403885 38 H 2.147335 1.084662 2.159171 3.410174 3.874649 39 H 3.874843 3.410468 2.158383 1.084778 2.148391 40 H 3.397309 3.874183 3.395171 2.143039 1.084191 41 H 8.253297 9.046866 8.671145 7.397517 6.413859 42 H 11.926520 12.923494 12.751659 11.541530 10.421490 43 H 11.064687 12.224894 12.327788 11.278515 10.014880 44 H 7.098124 8.256975 8.570630 7.793869 6.557327 45 H 5.426023 6.527697 6.827934 6.109297 4.918561 46 H 6.442093 7.429284 7.308235 6.150787 4.920440 47 H 6.779013 7.935139 8.090051 7.124721 5.812752 48 H 7.832577 8.935467 8.935622 7.822570 6.540390 26 27 28 29 30 26 C 0.000000 27 C 1.395910 0.000000 28 C 2.410304 1.386701 0.000000 29 C 2.829280 2.430473 1.386428 0.000000 30 C 2.445868 2.787276 2.383030 1.391386 0.000000 31 C 1.396727 2.380961 2.724299 2.396730 1.385629 32 H 5.638297 5.629441 6.454833 7.218847 7.226509 33 H 3.163224 3.683921 4.097642 4.094838 3.621581 34 H 3.196218 3.611383 4.996521 5.879397 5.636227 35 H 2.765113 4.043005 5.001111 5.058357 4.105298 36 H 7.302317 8.314190 9.602142 10.032831 9.218693 37 H 8.341816 9.146927 10.517396 11.167294 10.526697 38 H 10.058684 10.634552 12.020293 12.854108 12.391855 39 H 8.150247 8.182477 9.464976 10.601087 10.584235 40 H 5.897458 6.123883 7.462338 8.473558 8.317766 41 H 2.147496 1.082750 2.148322 3.405875 3.869937 42 H 3.913246 3.406977 2.148860 1.084163 2.164793 43 H 3.413056 3.871190 3.380956 2.164689 1.084449 44 H 2.742013 3.991974 4.931934 4.989356 4.054718 45 H 3.462761 4.491335 5.717433 6.141307 5.436163 46 H 3.324126 3.653948 4.733631 5.438515 5.221744 47 H 4.007962 4.727076 5.638550 5.958996 5.404777 48 H 2.666613 3.192118 3.927452 4.234299 3.845795 31 32 33 34 35 31 C 0.000000 32 H 6.485890 0.000000 33 H 3.118415 4.162490 0.000000 34 H 4.435591 5.020107 4.971523 0.000000 35 H 2.833864 7.123859 4.783827 3.479598 0.000000 36 H 7.858932 8.741178 8.550656 5.223978 5.207010 37 H 9.149373 8.377529 9.278968 5.637170 6.817715 38 H 11.045749 9.127345 10.908454 7.027150 8.943020 39 H 9.445595 7.402152 9.505381 5.022507 8.084621 40 H 7.129629 6.475831 7.585924 2.757310 5.630153 41 H 3.369531 5.288592 4.240753 3.171405 4.523045 42 H 3.390734 8.002115 4.862001 6.933425 6.065334 43 H 2.136356 8.015619 4.126199 6.557514 4.577489 44 H 2.809096 5.155180 2.682110 3.643059 2.561367 45 H 4.107627 4.597729 3.789306 2.556659 3.021117 46 H 4.247832 7.419813 6.259195 2.651606 3.062893 47 H 4.427760 8.597278 6.840032 3.881779 2.513497 48 H 3.064318 7.889443 5.744991 3.746691 2.475770 36 37 38 39 40 36 H 0.000000 37 H 2.312859 0.000000 38 H 4.712840 2.457188 0.000000 39 H 6.302142 4.959648 4.305822 0.000000 40 H 4.763134 4.300683 4.958827 2.472909 0.000000 41 H 8.210928 8.808448 10.092393 7.334068 5.433687 42 H 11.095616 12.250403 13.925618 11.576167 9.491733 43 H 9.731317 11.175124 13.144409 11.548648 9.238892 44 H 6.034513 7.109567 9.064495 8.308917 6.115116 45 H 4.830503 5.527249 7.346053 6.681084 4.607089 46 H 5.808961 6.878070 8.454565 6.377231 4.041253 47 H 5.372682 6.965338 8.864402 7.543127 5.155864 48 H 6.703277 8.112587 9.924789 8.087703 5.702735 41 42 43 44 45 41 H 0.000000 42 H 4.291289 0.000000 43 H 4.953930 2.522942 0.000000 44 H 4.477063 5.989581 4.533645 0.000000 45 H 4.567111 7.200579 6.087146 1.772236 0.000000 46 H 3.494828 6.393027 6.056471 4.767278 4.408128 47 H 4.896580 6.872468 5.984036 4.909724 4.823196 48 H 3.556773 5.130744 4.542090 4.415797 4.737551 46 47 48 46 H 0.000000 47 H 1.775401 0.000000 48 H 1.774650 1.771091 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2295882 0.0722157 0.0655256 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2351049502 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-53453.chk" B after Tr= -0.000025 -0.000006 0.000010 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40649283. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 1495. Iteration 1 A*A^-1 deviation from orthogonality is 3.11D-15 for 2273 260. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 1495. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3136 1504. Error on total polarization charges = 0.00935 SCF Done: E(RAPF) = -1794.20712089 A.U. after 4 cycles NFock= 4 Conv=0.35D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000096 0.000000222 0.000000079 2 9 0.000000248 0.000000797 0.000000473 3 9 -0.000000036 0.000000715 0.000000075 4 8 0.000000023 0.000000047 -0.000000289 5 7 0.000000190 0.000000032 0.000000341 6 7 0.000000566 -0.000000392 0.000000537 7 7 0.000000380 -0.000000206 0.000000675 8 7 -0.000000222 0.000000001 -0.000000269 9 7 -0.000000534 -0.000001604 -0.000000951 10 6 0.000000488 -0.000000452 0.000000452 11 6 0.000000603 0.000000105 0.000000715 12 6 0.000000332 -0.000000026 0.000000290 13 6 0.000000138 0.000000496 0.000000146 14 6 -0.000000021 0.000000283 0.000000022 15 6 -0.000000253 0.000000611 -0.000000158 16 6 0.000000025 0.000000141 -0.000000095 17 6 -0.000000118 -0.000000026 -0.000000269 18 6 -0.000000173 -0.000000348 0.000000001 19 6 -0.000000134 -0.000001563 -0.000000525 20 6 -0.000000205 -0.000000526 -0.000000355 21 6 -0.000000218 -0.000000715 -0.000000524 22 6 -0.000000257 -0.000001016 -0.000000542 23 6 -0.000000445 -0.000001074 -0.000000604 24 6 -0.000000452 -0.000000855 -0.000000801 25 6 -0.000000303 -0.000000645 -0.000000465 26 6 0.000000144 0.000000514 0.000000212 27 6 0.000000084 0.000000476 0.000000071 28 6 -0.000000036 0.000000719 0.000000242 29 6 0.000000213 0.000000983 0.000000324 30 6 0.000000237 0.000000982 0.000000437 31 6 0.000000068 0.000000827 0.000000338 32 1 0.000000480 -0.000000626 0.000000495 33 1 0.000000535 0.000000281 0.000000736 34 1 -0.000000133 -0.000000146 0.000000149 35 1 0.000000019 0.000000660 0.000000127 36 1 -0.000000068 -0.000000223 -0.000000159 37 1 -0.000000109 -0.000000682 -0.000000266 38 1 -0.000000210 -0.000001205 -0.000000464 39 1 -0.000000396 -0.000001005 -0.000000702 40 1 -0.000000328 -0.000000481 -0.000000499 41 1 -0.000000081 0.000000338 -0.000000009 42 1 0.000000158 0.000001126 0.000000424 43 1 0.000000264 0.000001185 0.000000585 44 1 0.000000326 0.000000310 0.000000424 45 1 0.000000207 0.000000004 0.000000379 46 1 -0.000000329 0.000000468 -0.000000343 47 1 -0.000000339 0.000000685 -0.000000295 48 1 -0.000000231 0.000000803 -0.000000160 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001604 RMS 0.000000502 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000276 RMS 0.000000051 Search for a local minimum. Step number 100 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 100 DE= 2.32D-11 DEPred=-1.48D-11 R=-1.57D+00 Trust test=-1.57D+00 RLast= 9.35D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 ITU= 0 -1 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 -1 0 0 0 -1 -1 ITU= 0 -1 0 -1 0 -1 -1 0 0 0 -1 -1 0 0 0 -1 0 -1 0 -1 ITU= 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 0 0 -1 0 0 -1 0 0 ITU= 0 0 0 0 0 0 0 1 0 0 1 1 -1 1 -1 1 -1 -1 1 0 Eigenvalues --- 0.00213 0.00265 0.00299 0.00393 0.00487 Eigenvalues --- 0.00810 0.00945 0.01278 0.01454 0.01639 Eigenvalues --- 0.01795 0.01929 0.02048 0.02067 0.02079 Eigenvalues --- 0.02129 0.02142 0.02154 0.02175 0.02185 Eigenvalues --- 0.02195 0.02202 0.02213 0.02229 0.02234 Eigenvalues --- 0.02255 0.02265 0.02288 0.02300 0.02413 Eigenvalues --- 0.02473 0.02497 0.03120 0.04592 0.04693 Eigenvalues --- 0.04892 0.05097 0.05492 0.05560 0.05583 Eigenvalues --- 0.05799 0.06082 0.06151 0.06630 0.07303 Eigenvalues --- 0.07400 0.08475 0.08611 0.09898 0.12595 Eigenvalues --- 0.15105 0.15501 0.15774 0.15938 0.15954 Eigenvalues --- 0.15994 0.16001 0.16002 0.16010 0.16018 Eigenvalues --- 0.16025 0.16116 0.16177 0.16944 0.18584 Eigenvalues --- 0.19137 0.19295 0.20780 0.21979 0.22052 Eigenvalues --- 0.22264 0.22817 0.23012 0.23368 0.23749 Eigenvalues --- 0.23966 0.24507 0.24683 0.24850 0.24973 Eigenvalues --- 0.25079 0.25172 0.25811 0.26380 0.26564 Eigenvalues --- 0.27203 0.28495 0.29398 0.29900 0.31008 Eigenvalues --- 0.32155 0.33559 0.34446 0.34498 0.34530 Eigenvalues --- 0.34661 0.34684 0.34818 0.34970 0.35352 Eigenvalues --- 0.35415 0.35439 0.35464 0.35495 0.35571 Eigenvalues --- 0.35686 0.35979 0.36077 0.36503 0.37019 Eigenvalues --- 0.39457 0.40901 0.41259 0.42088 0.42336 Eigenvalues --- 0.42890 0.44158 0.45341 0.45600 0.46514 Eigenvalues --- 0.46766 0.46828 0.47147 0.47307 0.47540 Eigenvalues --- 0.47930 0.48429 0.49147 0.51304 0.51468 Eigenvalues --- 0.52571 0.53730 0.54072 0.56145 0.59233 Eigenvalues --- 0.64800 0.67644 1.26589 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 100 99 98 97 96 95 94 93 92 91 RFO step: Lambda=-3.93260419D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.13402150D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002801 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28399 0.00000 0.00000 0.00000 0.00000 3.28399 R2 3.24078 -0.00000 0.00000 0.00000 0.00000 3.24078 R3 2.56039 0.00000 0.00000 0.00000 0.00000 2.56040 R4 2.54003 -0.00000 0.00000 0.00000 0.00000 2.54003 R5 2.65202 0.00000 0.00000 0.00000 0.00000 2.65202 R6 1.84701 0.00000 0.00000 0.00000 0.00000 1.84701 R7 2.55187 0.00000 0.00000 0.00000 0.00000 2.55187 R8 2.54375 -0.00000 0.00000 -0.00000 -0.00000 2.54375 R9 2.73198 -0.00000 0.00000 -0.00000 -0.00000 2.73198 R10 2.49770 -0.00000 0.00000 -0.00000 -0.00000 2.49770 R11 2.56659 -0.00000 0.00000 0.00000 0.00000 2.56659 R12 2.49786 -0.00000 0.00000 -0.00000 -0.00000 2.49785 R13 2.46561 -0.00000 0.00000 -0.00000 -0.00000 2.46561 R14 2.60519 0.00000 0.00000 -0.00000 -0.00000 2.60519 R15 2.19787 -0.00000 0.00000 -0.00000 -0.00000 2.19787 R16 2.04441 -0.00000 0.00000 -0.00000 -0.00000 2.04441 R17 2.04293 -0.00000 0.00000 0.00000 0.00000 2.04293 R18 2.93706 -0.00000 0.00000 -0.00000 -0.00000 2.93706 R19 2.06209 0.00000 0.00000 0.00000 0.00000 2.06209 R20 2.06233 0.00000 0.00000 0.00000 0.00000 2.06233 R21 2.95973 0.00000 0.00000 0.00000 0.00000 2.95973 R22 2.88182 0.00000 0.00000 -0.00000 -0.00000 2.88182 R23 2.89967 -0.00000 0.00000 -0.00000 -0.00000 2.89967 R24 2.84265 0.00000 0.00000 -0.00000 -0.00000 2.84265 R25 2.06638 0.00000 0.00000 0.00000 0.00000 2.06638 R26 2.06435 -0.00000 0.00000 -0.00000 -0.00000 2.06435 R27 2.06555 0.00000 0.00000 0.00000 0.00000 2.06555 R28 2.06492 0.00000 0.00000 0.00000 0.00000 2.06492 R29 2.59246 -0.00000 0.00000 -0.00000 -0.00000 2.59246 R30 2.04197 -0.00000 0.00000 0.00000 0.00000 2.04197 R31 2.77702 -0.00000 0.00000 -0.00000 -0.00000 2.77702 R32 2.70086 0.00000 0.00000 0.00000 0.00000 2.70086 R33 2.65142 -0.00000 0.00000 -0.00000 -0.00000 2.65142 R34 2.65026 -0.00000 0.00000 -0.00000 -0.00000 2.65026 R35 2.61765 0.00000 0.00000 0.00000 0.00000 2.61765 R36 2.05050 0.00000 0.00000 0.00000 0.00000 2.05050 R37 2.65080 0.00000 0.00000 -0.00000 -0.00000 2.65080 R38 2.04971 0.00000 0.00000 0.00000 0.00000 2.04971 R39 2.64891 0.00000 0.00000 0.00000 0.00000 2.64891 R40 2.61958 -0.00000 0.00000 -0.00000 -0.00000 2.61958 R41 2.04993 0.00000 0.00000 0.00000 0.00000 2.04993 R42 2.04882 0.00000 0.00000 0.00000 0.00000 2.04882 R43 2.63789 0.00000 0.00000 0.00000 0.00000 2.63789 R44 2.63943 0.00000 0.00000 0.00000 0.00000 2.63943 R45 2.62049 -0.00000 0.00000 -0.00000 -0.00000 2.62049 R46 2.04610 -0.00000 0.00000 -0.00000 -0.00000 2.04610 R47 2.61997 -0.00000 0.00000 -0.00000 -0.00000 2.61997 R48 2.62934 0.00000 0.00000 -0.00000 -0.00000 2.62934 R49 2.04877 -0.00000 0.00000 -0.00000 -0.00000 2.04877 R50 2.61846 0.00000 0.00000 0.00000 0.00000 2.61846 R51 2.04931 0.00000 0.00000 0.00000 0.00000 2.04931 A1 1.56409 -0.00000 0.00000 -0.00000 -0.00000 1.56409 A2 1.85758 -0.00000 0.00000 0.00000 0.00000 1.85758 A3 1.91338 -0.00000 0.00000 -0.00000 -0.00000 1.91338 A4 2.11061 0.00000 0.00000 0.00000 0.00000 2.11061 A5 2.25878 -0.00000 0.00000 -0.00000 -0.00000 2.25878 A6 1.78734 -0.00000 0.00000 -0.00000 -0.00000 1.78733 A7 1.78476 0.00000 0.00000 -0.00000 -0.00000 1.78476 A8 1.96107 0.00000 0.00000 -0.00000 -0.00000 1.96107 A9 2.01072 0.00000 0.00000 0.00000 0.00000 2.01072 A10 2.12132 0.00000 0.00000 0.00000 0.00000 2.12132 A11 2.15113 -0.00000 0.00000 -0.00000 -0.00000 2.15113 A12 1.92858 0.00000 0.00000 0.00000 0.00000 1.92858 A13 2.14607 -0.00000 0.00000 -0.00000 -0.00000 2.14607 A14 2.20848 -0.00000 0.00000 -0.00000 -0.00000 2.20848 A15 1.96939 0.00000 0.00000 0.00000 0.00000 1.96939 A16 1.89858 -0.00000 0.00000 -0.00000 -0.00000 1.89858 A17 1.85784 -0.00000 0.00000 0.00000 0.00000 1.85784 A18 1.92835 -0.00000 0.00000 -0.00000 -0.00000 1.92835 A19 1.91199 -0.00000 0.00000 0.00000 0.00000 1.91199 A20 1.89515 0.00000 0.00000 -0.00000 -0.00000 1.89515 A21 1.91794 0.00000 0.00000 0.00000 0.00000 1.91794 A22 1.92584 0.00000 0.00000 -0.00000 -0.00000 1.92584 A23 1.87165 -0.00000 0.00000 0.00000 0.00000 1.87165 A24 1.90700 -0.00000 0.00000 -0.00000 -0.00000 1.90699 A25 1.91502 0.00000 0.00000 -0.00000 -0.00000 1.91502 A26 1.92623 0.00000 0.00000 0.00000 0.00000 1.92623 A27 1.94689 0.00000 0.00000 -0.00000 -0.00000 1.94689 A28 1.92833 -0.00000 0.00000 -0.00000 -0.00000 1.92833 A29 1.88421 -0.00000 0.00000 0.00000 0.00000 1.88421 A30 1.91082 0.00000 0.00000 0.00000 0.00000 1.91082 A31 1.90224 0.00000 0.00000 0.00000 0.00000 1.90224 A32 1.89015 -0.00000 0.00000 0.00000 0.00000 1.89015 A33 1.92431 -0.00000 0.00000 0.00000 0.00000 1.92431 A34 1.92629 0.00000 0.00000 0.00000 0.00000 1.92629 A35 1.93096 -0.00000 0.00000 -0.00000 -0.00000 1.93095 A36 1.89643 0.00000 0.00000 0.00000 0.00000 1.89643 A37 1.89567 0.00000 0.00000 -0.00000 -0.00000 1.89567 A38 1.88930 0.00000 0.00000 0.00000 0.00000 1.88930 A39 1.98177 -0.00000 0.00000 -0.00000 -0.00000 1.98177 A40 2.14274 0.00000 0.00000 0.00000 0.00000 2.14274 A41 2.15838 -0.00000 0.00000 -0.00000 -0.00000 2.15838 A42 1.92822 0.00000 0.00000 -0.00000 -0.00000 1.92822 A43 2.10590 0.00000 0.00000 0.00000 0.00000 2.10590 A44 2.24880 -0.00000 0.00000 -0.00000 -0.00000 2.24879 A45 1.98955 -0.00000 0.00000 0.00000 0.00000 1.98955 A46 2.08861 -0.00000 0.00000 -0.00000 -0.00000 2.08860 A47 2.20493 0.00000 0.00000 -0.00000 -0.00000 2.20493 A48 2.11548 -0.00000 0.00000 -0.00000 -0.00000 2.11548 A49 2.09345 0.00000 0.00000 -0.00000 -0.00000 2.09345 A50 2.07426 0.00000 0.00000 0.00000 0.00000 2.07426 A51 2.10897 -0.00000 0.00000 -0.00000 -0.00000 2.10897 A52 2.09847 0.00000 0.00000 -0.00000 -0.00000 2.09847 A53 2.07560 -0.00000 0.00000 0.00000 0.00000 2.07560 A54 2.09063 0.00000 0.00000 -0.00000 -0.00000 2.09063 A55 2.09951 0.00000 0.00000 0.00000 0.00000 2.09951 A56 2.09301 -0.00000 0.00000 -0.00000 -0.00000 2.09301 A57 2.09417 0.00000 0.00000 0.00000 0.00000 2.09417 A58 2.09597 0.00000 0.00000 -0.00000 -0.00000 2.09597 A59 2.09304 -0.00000 0.00000 0.00000 0.00000 2.09304 A60 2.09057 0.00000 0.00000 -0.00000 -0.00000 2.09057 A61 2.09303 -0.00000 0.00000 -0.00000 -0.00000 2.09303 A62 2.09958 0.00000 0.00000 0.00000 0.00000 2.09958 A63 2.10886 -0.00000 0.00000 -0.00000 -0.00000 2.10886 A64 2.08274 0.00000 0.00000 -0.00000 -0.00000 2.08274 A65 2.09156 0.00000 0.00000 0.00000 0.00000 2.09156 A66 2.09976 0.00000 0.00000 0.00000 0.00000 2.09976 A67 2.14152 -0.00000 0.00000 0.00000 0.00000 2.14152 A68 2.04182 -0.00000 0.00000 -0.00000 -0.00000 2.04182 A69 2.09510 -0.00000 0.00000 -0.00000 -0.00000 2.09510 A70 2.08655 -0.00000 0.00000 0.00000 0.00000 2.08655 A71 2.10154 0.00000 0.00000 0.00000 0.00000 2.10154 A72 2.07013 0.00000 0.00000 0.00000 0.00000 2.07013 A73 2.07623 -0.00000 0.00000 -0.00000 -0.00000 2.07623 A74 2.13682 0.00000 0.00000 0.00000 0.00000 2.13682 A75 2.06226 -0.00000 0.00000 -0.00000 -0.00000 2.06226 A76 2.10090 -0.00000 0.00000 -0.00000 -0.00000 2.10090 A77 2.12003 0.00000 0.00000 0.00000 0.00000 2.12003 A78 2.08259 0.00000 0.00000 0.00000 0.00000 2.08259 A79 2.11945 0.00000 0.00000 0.00000 0.00000 2.11945 A80 2.08114 -0.00000 0.00000 -0.00000 -0.00000 2.08114 A81 2.08334 0.00000 0.00000 0.00000 0.00000 2.08334 A82 2.05206 0.00000 0.00000 -0.00000 -0.00000 2.05206 A83 2.14778 -0.00000 0.00000 0.00000 0.00000 2.14778 A84 3.14103 0.00000 0.00000 0.00000 0.00000 3.14103 A85 3.14245 0.00000 0.00000 0.00000 0.00000 3.14245 D1 0.00082 0.00000 0.00000 0.00000 0.00000 0.00082 D2 3.11686 0.00000 0.00000 0.00000 0.00000 3.11687 D3 0.00676 -0.00000 0.00000 -0.00000 -0.00000 0.00676 D4 -3.11186 -0.00000 0.00000 0.00000 0.00000 -3.11186 D5 1.27053 -0.00000 0.00000 -0.00000 -0.00000 1.27052 D6 -0.83348 0.00000 0.00000 -0.00000 -0.00000 -0.83348 D7 -2.93206 -0.00000 0.00000 -0.00000 -0.00000 -2.93207 D8 0.00187 -0.00000 0.00000 -0.00000 -0.00000 0.00187 D9 3.11518 -0.00000 0.00000 0.00000 0.00000 3.11518 D10 -0.00285 -0.00000 0.00000 0.00000 0.00000 -0.00285 D11 -3.13384 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0.00000 -0.00000 -0.00000 3.13882 D122 -0.00061 -0.00000 0.00000 -0.00000 -0.00000 -0.00061 D123 -0.00349 0.00000 0.00000 -0.00000 -0.00000 -0.00349 D124 3.14026 -0.00000 0.00000 -0.00000 -0.00000 3.14026 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000165 0.000006 NO RMS Displacement 0.000028 0.000004 NO Predicted change in Energy=-1.603687D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965002 7.977807 6.696177 2 9 0 -2.000555 10.814031 2.790447 3 9 0 2.384595 9.355882 -0.047431 4 8 0 1.084289 8.430108 4.473324 5 7 0 1.112230 11.209734 5.093614 6 7 0 2.117112 10.937279 5.953580 7 7 0 2.694584 12.634688 4.573023 8 7 0 -0.488042 7.380426 6.491698 9 7 0 3.764717 4.202456 11.976112 10 6 0 3.038850 11.816509 5.600995 11 6 0 1.474405 12.219258 4.280183 12 6 0 -0.110569 10.438698 5.111384 13 6 0 -0.053996 9.196425 4.179093 14 6 0 -1.351648 8.342113 4.377330 15 6 0 -1.365899 7.116374 3.454368 16 6 0 -1.473549 7.894169 5.808170 17 6 0 -2.183208 7.277923 8.052647 18 6 0 -0.863213 7.031636 7.771602 19 6 0 2.980863 4.684895 11.265098 20 6 0 0.124511 6.436283 8.682369 21 6 0 -0.109832 6.366585 10.063976 22 6 0 0.820469 5.791121 10.913782 23 6 0 2.016709 5.277015 10.391876 24 6 0 2.266415 5.348563 9.014408 25 6 0 1.326434 5.923411 8.173219 26 6 0 0.067776 9.647530 2.727446 27 6 0 1.184460 9.289985 1.969985 28 6 0 1.297015 9.716452 0.655300 29 6 0 0.330567 10.498861 0.042115 30 6 0 -0.788110 10.862854 0.785098 31 6 0 -0.898398 10.436318 2.098822 32 1 0 3.991812 11.872401 6.110062 33 1 0 0.826359 12.616687 3.511549 34 1 0 0.907649 7.989445 5.327673 35 1 0 -2.211409 8.975224 4.141364 36 1 0 -2.733401 7.070027 8.959113 37 1 0 -1.019815 6.780997 10.485382 38 1 0 0.631584 5.744552 11.980856 39 1 0 3.191744 4.951477 8.610883 40 1 0 1.515243 5.972316 7.106716 41 1 0 1.959312 8.679505 2.416377 42 1 0 0.452554 10.813421 -0.988215 43 1 0 -1.576569 11.472908 0.358253 44 1 0 -0.940314 11.089419 4.830621 45 1 0 -0.256495 10.114572 6.143208 46 1 0 -0.483917 6.497373 3.634079 47 1 0 -2.259244 6.513437 3.636407 48 1 0 -1.368435 7.423864 2.405819 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.922301 0.000000 3 F 8.717427 5.423033 0.000000 4 O 4.641381 4.246342 4.794276 0.000000 5 N 5.444023 3.892375 5.611241 2.848133 0.000000 6 N 5.927715 5.193821 6.211642 3.089302 1.350393 7 N 7.630546 5.341975 5.674087 4.503496 2.192111 8 N 2.556170 5.270350 7.410444 2.765482 4.379396 9 N 9.349872 12.701485 13.154016 9.019400 10.173811 10 C 7.209805 5.856597 6.195760 4.069356 2.082660 11 C 6.598126 4.033524 5.268360 3.814072 1.346097 12 C 4.088440 3.016565 5.831956 2.422652 1.445700 13 C 4.036669 2.886880 4.882178 1.403391 2.499969 14 C 2.848277 3.008264 5.879265 2.439416 3.847988 15 C 3.715983 3.810019 5.598589 2.961012 5.058048 16 C 1.737811 4.232018 7.163096 2.934549 4.264952 17 C 1.714949 6.342568 9.528589 4.981528 5.922409 18 C 2.543481 6.357040 8.779958 4.077638 5.341395 19 C 8.189726 11.584495 12.253447 7.984473 9.173469 20 C 3.983259 7.641683 9.478473 4.755268 6.053147 21 C 4.700011 8.732630 10.835064 6.077783 7.046562 22 C 6.074502 9.958733 11.631948 6.965153 7.957440 23 C 6.765346 10.226371 11.213903 6.770573 8.005425 24 C 6.297209 9.317513 9.909061 5.613803 7.145495 25 C 4.981829 7.997578 8.971101 4.475644 6.121688 26 C 5.266550 2.375434 3.626658 2.358708 3.021609 27 C 6.424698 3.624940 2.348326 2.648798 3.667112 28 C 7.594727 4.078909 1.344125 4.034506 4.686435 29 C 7.841750 3.617567 2.352329 4.948076 5.160812 30 C 6.928435 2.343892 3.609727 4.798661 4.721751 31 C 5.608101 1.354903 4.068389 3.687029 3.689116 32 H 7.994289 6.931699 6.843299 4.793953 3.124786 33 H 6.784945 3.429431 5.072208 4.303369 2.136391 34 H 4.107355 4.782619 5.739361 0.977393 3.235259 35 H 2.844260 2.291429 6.230101 3.356930 4.116600 36 H 2.449201 7.253073 10.608339 6.045402 6.846031 37 H 4.424271 8.742953 11.364866 6.579640 7.295923 38 H 6.771314 10.820877 12.680475 7.986250 8.805302 39 H 7.122520 9.757406 9.747649 5.801864 7.474045 40 H 4.925762 7.377886 7.961539 3.627839 5.625438 41 H 6.561855 4.514052 2.590116 2.249199 3.779842 42 H 8.875263 4.505112 2.596590 5.992302 6.130325 43 H 7.369719 2.555279 4.509679 5.768241 5.451838 44 H 4.154732 2.315655 6.152687 3.361341 2.072818 45 H 3.493930 3.843434 6.773107 2.724635 2.043144 46 H 4.209978 4.652466 5.472929 2.626608 5.185005 47 H 3.464776 4.390635 6.573842 3.943764 5.962005 48 H 4.611188 3.469977 4.882250 3.361988 5.264101 6 7 8 9 10 6 N 0.000000 7 N 2.262876 0.000000 8 N 4.441577 6.435657 0.000000 9 N 9.183864 11.271799 7.633103 0.000000 10 C 1.321727 1.358182 5.736824 9.957049 0.000000 11 C 2.203814 1.321808 5.670651 11.346452 2.086681 12 C 2.433195 3.602927 3.376504 10.051520 3.472307 13 C 3.300468 4.419449 2.972270 10.015778 4.295619 14 C 4.609962 5.902244 2.478146 10.052634 5.731078 15 C 5.742538 6.941952 3.172653 10.365050 6.789778 16 C 4.708982 6.432064 1.304747 8.894475 5.982425 17 C 6.024095 8.037137 2.306655 7.760792 7.340249 18 C 5.238472 7.367701 1.378609 6.862937 6.544665 19 C 8.249279 10.395433 6.487260 1.163064 9.107434 20 C 5.628119 7.868432 2.462858 5.393499 6.850918 21 C 6.538034 8.792294 3.732572 4.832375 7.715833 22 C 7.264147 9.515878 4.877799 3.510128 8.333800 23 C 7.193549 9.404994 5.090138 2.592299 8.170820 24 C 6.373752 8.543819 4.252008 3.511433 7.354072 25 C 5.539932 7.737860 2.871016 4.834140 6.654120 26 C 4.033754 4.385133 4.429253 11.351389 4.667872 27 C 4.410492 4.499257 5.185515 11.517954 4.796490 28 C 5.498613 5.081128 6.535058 12.831777 5.648374 29 C 6.191072 5.538905 7.210539 13.923305 6.322352 30 C 5.929507 5.442144 6.691982 13.795940 6.224784 31 C 4.919697 4.885082 5.366956 12.576428 5.447207 32 H 2.100819 2.150900 6.355516 9.658684 1.081856 33 H 3.232641 2.148794 6.166633 12.291544 3.146614 34 H 3.247197 5.033976 1.916719 8.167366 4.388980 35 H 5.086244 6.135697 3.322264 10.948821 6.145619 36 H 6.893210 8.925596 3.350540 7.716915 8.192980 37 H 6.903059 9.111445 4.073280 5.635858 8.104713 38 H 8.093162 10.325014 5.836138 3.492077 9.130510 39 H 6.636710 8.693860 4.891990 3.494868 7.497431 40 H 5.132527 7.224793 2.524713 5.648324 6.224401 41 H 4.199315 4.564561 4.928021 10.709435 4.598694 42 H 7.139650 6.266664 8.283675 14.924781 7.149321 43 H 6.725909 6.112018 7.453351 14.709299 6.993317 44 H 3.260680 3.958117 4.089053 10.982970 4.117751 45 H 2.519289 4.186327 2.765974 9.227461 3.748317 46 H 5.644307 6.975035 2.990951 9.638831 6.676215 47 H 6.640193 7.930156 3.470088 10.544166 7.749321 48 H 6.089313 6.953962 4.179878 11.327720 6.994901 11 12 13 14 15 11 C 0.000000 12 C 2.524565 0.000000 13 C 3.388768 1.554223 0.000000 14 C 4.798777 2.544559 1.566221 0.000000 15 C 5.898196 3.919106 2.563772 1.534438 0.000000 16 C 5.452666 2.969488 2.522874 1.504266 2.481318 17 C 7.212933 4.789297 4.818570 3.915603 4.673143 18 C 6.675768 4.387631 4.271682 3.671104 4.347228 19 C 10.383885 8.973929 8.931726 8.921168 9.263581 20 C 7.392175 5.369034 5.284860 4.934025 5.478672 21 C 8.379490 6.411730 6.530158 6.146769 6.769550 22 C 9.260303 7.492305 7.597159 7.345125 7.885389 23 C 9.265075 7.684522 7.632055 7.544231 7.934374 24 C 8.381325 6.840550 6.600805 6.599562 6.872620 25 C 7.403736 5.641599 5.345208 5.237463 5.562318 26 C 3.317135 2.518118 1.524993 2.537912 2.998431 27 C 3.741887 3.586785 2.534302 3.622929 3.665011 28 C 4.408547 4.728596 3.809564 4.770507 4.656855 29 C 4.714802 5.088783 4.354173 5.125964 5.095359 30 C 4.378861 4.399514 3.851638 4.424459 4.636265 31 C 3.683396 3.113874 2.564737 3.127735 3.616364 32 H 3.131471 4.458968 5.220925 6.634596 7.640522 33 H 1.081069 2.860234 3.594278 4.874964 5.921377 34 H 4.394288 2.661276 1.923746 2.476278 3.072547 35 H 4.912051 2.737924 2.169052 1.093480 2.154570 36 H 8.130965 5.747366 5.877871 4.951786 5.672251 37 H 8.619762 6.563944 6.821757 6.313121 7.047511 38 H 10.096164 8.353170 8.558794 8.276119 8.864132 39 H 8.632778 7.298038 6.942274 7.075436 7.214467 40 H 6.856766 5.154919 4.629078 4.613518 4.790563 41 H 4.029734 3.826516 2.725396 3.862852 3.818092 42 H 5.547664 6.136989 5.438046 6.176697 6.058999 43 H 5.024641 5.080453 4.701002 5.099553 5.348803 44 H 2.722201 1.091212 2.189401 2.814669 4.226143 45 H 3.300996 1.091336 2.177555 2.731171 4.177299 46 H 6.082141 4.225620 2.786890 2.169896 1.092406 47 H 6.849159 4.711692 3.515118 2.171809 1.093040 48 H 5.881393 4.241643 2.830940 2.174930 1.092708 16 17 18 19 20 16 C 0.000000 17 C 2.433321 0.000000 18 C 2.229695 1.371871 0.000000 19 C 7.740754 6.611449 5.699879 0.000000 20 C 3.597256 2.535838 1.469538 4.230436 0.000000 21 C 4.722830 3.029005 2.502969 3.717952 1.403073 22 C 5.979348 4.406671 3.774514 2.452439 2.424829 23 C 6.327855 5.207199 4.270653 1.429236 2.801201 24 C 5.545034 4.944346 3.764555 2.452854 2.425105 25 C 4.161400 3.763885 2.486768 3.718974 1.402459 26 C 3.865336 6.248179 5.757878 10.295889 6.765829 27 C 4.872882 7.237980 6.553768 10.527727 7.370428 28 C 6.127709 8.531068 7.906743 11.862534 8.750321 29 C 6.579259 8.992338 8.555217 12.914396 9.549921 30 C 5.874877 8.222852 7.968382 12.735884 9.099138 31 C 4.533496 6.861066 6.616157 11.495570 7.771082 32 H 6.766657 7.938120 7.054431 8.902621 7.150116 33 H 5.732907 7.627678 7.224646 11.299236 8.088718 34 H 2.431061 4.181524 3.166408 7.104314 3.778836 35 H 2.119283 4.263773 4.332874 9.803785 5.702936 36 H 3.492117 1.080562 2.215685 6.607512 2.940388 37 H 4.829217 2.742010 2.729825 4.583342 2.163138 38 H 6.866913 5.070021 4.648529 2.674750 3.408171 39 H 6.187050 5.883374 4.634018 2.675892 3.408471 40 H 3.783202 4.034592 2.687245 4.593216 2.152228 41 H 4.889330 7.133894 6.273799 9.762189 6.903709 42 H 7.643478 10.059035 9.631591 13.931793 10.620130 43 H 6.520704 8.784623 8.671305 13.631088 9.876851 44 H 3.383721 5.143321 5.012078 9.889189 6.133637 45 H 2.554146 3.924889 3.538965 8.136070 4.485791 46 H 2.767143 4.797978 4.189081 8.574510 5.085189 47 H 2.690779 4.482566 4.395142 9.433939 5.581217 48 H 3.436310 5.707172 5.403769 10.242322 6.526813 21 22 23 24 25 21 C 0.000000 22 C 1.385203 0.000000 23 C 2.411816 1.402741 0.000000 24 C 2.790074 2.427806 1.401745 0.000000 25 C 2.415414 2.790016 2.411793 1.386223 0.000000 26 C 8.038708 9.080448 9.035664 7.927233 6.716378 27 C 8.702537 9.610726 9.366153 8.144282 7.059327 28 C 10.085833 10.994170 10.725086 9.481186 8.420638 29 C 10.849303 11.857317 11.714449 10.524976 9.383036 30 C 10.333155 11.441165 11.461186 10.366247 9.135302 31 C 8.979323 10.111176 10.192693 9.150225 7.887617 32 H 7.922811 8.373477 8.107656 7.346611 6.837495 33 H 9.103545 10.068835 10.130479 9.229347 8.171976 34 H 5.108964 6.003736 5.850935 4.734186 3.541329 35 H 6.804334 8.074432 8.403727 7.546532 6.171366 36 H 2.932348 4.252801 5.275532 5.288162 4.291226 37 H 1.085076 2.133079 3.389864 3.874911 3.403885 38 H 2.147336 1.084662 2.159171 3.410175 3.874649 39 H 3.874844 3.410468 2.158383 1.084778 2.148391 40 H 3.397309 3.874184 3.395172 2.143039 1.084191 41 H 8.253286 9.046857 8.671149 7.397534 6.413877 42 H 11.926507 12.923483 12.751661 11.541544 10.421504 43 H 11.064670 12.224880 12.327787 11.278526 10.014891 44 H 7.098090 8.256947 8.570624 7.793884 6.557344 45 H 5.425988 6.527669 6.827928 6.109314 4.918582 46 H 6.442098 7.429286 7.308230 6.150775 4.920427 47 H 6.779025 7.935148 8.090048 7.124705 5.812735 48 H 7.832579 8.935468 8.935618 7.822561 6.540381 26 27 28 29 30 26 C 0.000000 27 C 1.395911 0.000000 28 C 2.410304 1.386701 0.000000 29 C 2.829280 2.430473 1.386428 0.000000 30 C 2.445868 2.787276 2.383030 1.391386 0.000000 31 C 1.396727 2.380961 2.724299 2.396730 1.385629 32 H 5.638281 5.629417 6.454803 7.218817 7.226485 33 H 3.163252 3.683965 4.097687 4.094872 3.621599 34 H 3.196219 3.611384 4.996522 5.879398 5.636228 35 H 2.765112 4.043005 5.001110 5.058355 4.105295 36 H 7.302314 8.314190 9.602142 10.032830 9.218689 37 H 8.341789 9.146903 10.517372 11.167268 10.526669 38 H 10.058664 10.634534 12.020275 12.854089 12.391834 39 H 8.150271 8.182504 9.465003 10.601113 10.584258 40 H 5.897488 6.123916 7.462368 8.473586 8.317791 41 H 2.147496 1.082750 2.148322 3.405875 3.869937 42 H 3.913246 3.406977 2.148860 1.084163 2.164793 43 H 3.413056 3.871190 3.380956 2.164689 1.084449 44 H 2.742013 3.991974 4.931935 4.989357 4.054720 45 H 3.462761 4.491334 5.717432 6.141308 5.436164 46 H 3.324130 3.653953 4.733636 5.438520 5.221748 47 H 4.007964 4.727080 5.638553 5.958999 5.404778 48 H 2.666615 3.192121 3.927455 4.234302 3.845799 31 32 33 34 35 31 C 0.000000 32 H 6.485873 0.000000 33 H 3.118428 4.162490 0.000000 34 H 4.435591 5.020114 4.971547 0.000000 35 H 2.833861 7.123859 4.783822 3.479600 0.000000 36 H 7.858928 8.741189 8.550631 5.223977 5.207011 37 H 9.149344 8.377483 9.278899 5.637147 6.817704 38 H 11.045728 9.127315 10.908407 7.027133 8.943013 39 H 9.445617 7.402257 9.505456 5.022530 8.084627 40 H 7.129655 6.475934 7.586004 2.757349 5.630160 41 H 3.369531 5.288569 4.240800 3.171407 4.523045 42 H 3.390734 8.002083 4.862034 6.933426 6.065332 43 H 2.136356 8.015596 4.126205 6.557514 4.577486 44 H 2.809096 5.155182 2.682094 3.643058 2.561363 45 H 4.107629 4.597736 3.789298 2.556657 3.021123 46 H 4.247834 7.419810 6.259221 2.651602 3.062893 47 H 4.427761 8.597277 6.840044 3.881777 2.513497 48 H 3.064320 7.889433 5.745013 3.746688 2.475770 36 37 38 39 40 36 H 0.000000 37 H 2.312879 0.000000 38 H 4.712848 2.457190 0.000000 39 H 6.302131 4.959649 4.305822 0.000000 40 H 4.763121 4.300682 4.958828 2.472910 0.000000 41 H 8.210930 8.808426 10.092377 7.334097 5.433723 42 H 11.095614 12.250377 13.925599 11.576193 9.491760 43 H 9.731311 11.175095 13.144387 11.548670 9.238916 44 H 6.034495 7.109511 9.064455 8.308948 6.115155 45 H 4.830491 5.527192 7.346012 6.681117 4.607135 46 H 5.808967 6.878080 8.454571 6.377213 4.041229 47 H 5.372692 6.965359 8.864418 7.543103 5.155832 48 H 6.703282 8.112592 9.924792 8.087691 5.702721 41 42 43 44 45 41 H 0.000000 42 H 4.291289 0.000000 43 H 4.953930 2.522943 0.000000 44 H 4.477062 5.989583 4.533647 0.000000 45 H 4.567110 7.200579 6.087148 1.772236 0.000000 46 H 3.494834 6.393032 6.056474 4.767274 4.408127 47 H 4.896584 6.872470 5.984037 4.909719 4.823197 48 H 3.556774 5.130747 4.542092 4.415795 4.737552 46 47 48 46 H 0.000000 47 H 1.775401 0.000000 48 H 1.774650 1.771091 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2295883 0.0722156 0.0655257 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2349100956 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-53453.chk" B after Tr= 0.000026 0.000006 -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= 40649283. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 575. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2663 4. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 1122. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 3642 725. Error on total polarization charges = 0.00935 SCF Done: E(RAPF) = -1794.20712089 A.U. after 4 cycles NFock= 4 Conv=0.38D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000059 0.000000216 0.000000062 2 9 0.000000254 0.000000824 0.000000457 3 9 -0.000000025 0.000000691 0.000000104 4 8 -0.000000017 0.000000070 -0.000000042 5 7 0.000000346 -0.000000159 0.000000597 6 7 0.000000289 -0.000000298 0.000000409 7 7 0.000000709 -0.000000230 0.000000759 8 7 -0.000000014 -0.000000087 -0.000000221 9 7 -0.000000423 -0.000001669 -0.000000843 10 6 0.000000434 -0.000000317 0.000000396 11 6 0.000000488 0.000000063 0.000000568 12 6 0.000000310 0.000000218 0.000000335 13 6 0.000000034 0.000000199 0.000000152 14 6 -0.000000040 0.000000395 -0.000000004 15 6 -0.000000304 0.000000635 -0.000000208 16 6 -0.000000256 0.000000218 -0.000000061 17 6 -0.000000149 -0.000000089 -0.000000179 18 6 -0.000000194 -0.000000236 -0.000000203 19 6 -0.000000474 -0.000001349 -0.000000835 20 6 -0.000000204 -0.000000533 -0.000000441 21 6 -0.000000196 -0.000000796 -0.000000304 22 6 -0.000000271 -0.000001042 -0.000000493 23 6 -0.000000255 -0.000001170 -0.000000607 24 6 -0.000000330 -0.000000920 -0.000000555 25 6 -0.000000293 -0.000000580 -0.000000518 26 6 0.000000096 0.000000533 0.000000175 27 6 0.000000010 0.000000492 0.000000137 28 6 0.000000031 0.000000758 0.000000112 29 6 0.000000148 0.000000951 0.000000387 30 6 0.000000194 0.000000990 0.000000504 31 6 0.000000181 0.000000779 0.000000295 32 1 0.000000463 -0.000000652 0.000000505 33 1 0.000000502 0.000000305 0.000000694 34 1 -0.000000089 -0.000000041 -0.000000112 35 1 0.000000064 0.000000601 0.000000164 36 1 -0.000000148 -0.000000177 -0.000000204 37 1 -0.000000107 -0.000000737 -0.000000269 38 1 -0.000000237 -0.000001212 -0.000000514 39 1 -0.000000424 -0.000000957 -0.000000728 40 1 -0.000000296 -0.000000474 -0.000000476 41 1 -0.000000061 0.000000305 0.000000009 42 1 0.000000156 0.000001142 0.000000405 43 1 0.000000292 0.000001186 0.000000569 44 1 0.000000356 0.000000286 0.000000550 45 1 0.000000252 -0.000000042 0.000000274 46 1 -0.000000313 0.000000439 -0.000000333 47 1 -0.000000314 0.000000694 -0.000000304 48 1 -0.000000237 0.000000776 -0.000000167 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001669 RMS 0.000000497 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000114 RMS 0.000000031 Search for a local minimum. Step number 101 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 101 DE= -2.64D-11 DEPred=-1.60D-11 R= 1.64D+00 Trust test= 1.64D+00 RLast= 9.88D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 ITU= 0 0 -1 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 -1 0 0 0 -1 ITU= -1 0 -1 0 -1 0 -1 -1 0 0 0 -1 -1 0 0 0 -1 0 -1 0 ITU= -1 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 0 0 -1 0 0 -1 0 ITU= 0 0 0 0 0 0 0 0 1 0 0 1 1 -1 1 -1 1 -1 -1 1 Eigenvalues --- 0.00212 0.00254 0.00307 0.00389 0.00521 Eigenvalues --- 0.00804 0.00943 0.01268 0.01457 0.01639 Eigenvalues --- 0.01795 0.01929 0.02046 0.02067 0.02079 Eigenvalues --- 0.02129 0.02142 0.02153 0.02175 0.02185 Eigenvalues --- 0.02195 0.02202 0.02213 0.02229 0.02234 Eigenvalues --- 0.02255 0.02264 0.02289 0.02298 0.02412 Eigenvalues --- 0.02473 0.02495 0.03125 0.04584 0.04699 Eigenvalues --- 0.04892 0.05090 0.05492 0.05558 0.05581 Eigenvalues --- 0.05847 0.06068 0.06147 0.06629 0.07313 Eigenvalues --- 0.07385 0.08478 0.08588 0.09894 0.12598 Eigenvalues --- 0.15112 0.15507 0.15745 0.15939 0.15954 Eigenvalues --- 0.15994 0.16001 0.16002 0.16010 0.16019 Eigenvalues --- 0.16024 0.16119 0.16188 0.16954 0.18558 Eigenvalues --- 0.19145 0.19299 0.20742 0.22014 0.22054 Eigenvalues --- 0.22139 0.22794 0.23005 0.23374 0.23759 Eigenvalues --- 0.23963 0.24488 0.24681 0.24850 0.24977 Eigenvalues --- 0.25077 0.25173 0.25812 0.26339 0.26581 Eigenvalues --- 0.27219 0.28509 0.29400 0.29924 0.31036 Eigenvalues --- 0.32137 0.33572 0.34447 0.34506 0.34531 Eigenvalues --- 0.34685 0.34708 0.34843 0.34973 0.35352 Eigenvalues --- 0.35415 0.35439 0.35464 0.35496 0.35569 Eigenvalues --- 0.35686 0.35979 0.36091 0.36562 0.36975 Eigenvalues --- 0.39466 0.40840 0.41215 0.42054 0.42336 Eigenvalues --- 0.42869 0.44087 0.45308 0.45569 0.46548 Eigenvalues --- 0.46738 0.46817 0.47116 0.47361 0.47541 Eigenvalues --- 0.47928 0.48397 0.49213 0.51168 0.51418 Eigenvalues --- 0.52475 0.53704 0.54054 0.56155 0.59265 Eigenvalues --- 0.64878 0.67741 1.26559 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 101 100 99 98 97 96 95 94 93 92 RFO step: Lambda=-1.82023628D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.12261413D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002034 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28399 -0.00000 0.00000 -0.00000 -0.00000 3.28399 R2 3.24078 -0.00000 0.00000 -0.00000 -0.00000 3.24078 R3 2.56040 -0.00000 0.00000 -0.00000 -0.00000 2.56039 R4 2.54003 -0.00000 0.00000 -0.00000 -0.00000 2.54003 R5 2.65202 -0.00000 0.00000 -0.00000 -0.00000 2.65202 R6 1.84701 -0.00000 0.00000 -0.00000 -0.00000 1.84701 R7 2.55187 -0.00000 0.00000 -0.00000 -0.00000 2.55187 R8 2.54375 0.00000 0.00000 0.00000 0.00000 2.54375 R9 2.73198 -0.00000 0.00000 0.00000 0.00000 2.73198 R10 2.49770 0.00000 0.00000 0.00000 0.00000 2.49770 R11 2.56659 -0.00000 0.00000 -0.00000 -0.00000 2.56659 R12 2.49785 0.00000 0.00000 0.00000 0.00000 2.49785 R13 2.46561 0.00000 0.00000 0.00000 0.00000 2.46561 R14 2.60519 0.00000 0.00000 0.00000 0.00000 2.60519 R15 2.19787 0.00000 0.00000 0.00000 0.00000 2.19787 R16 2.04441 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2.65026 R35 2.61765 -0.00000 0.00000 -0.00000 -0.00000 2.61765 R36 2.05050 -0.00000 0.00000 -0.00000 -0.00000 2.05050 R37 2.65080 0.00000 0.00000 0.00000 0.00000 2.65080 R38 2.04971 -0.00000 0.00000 -0.00000 -0.00000 2.04971 R39 2.64891 -0.00000 0.00000 -0.00000 -0.00000 2.64891 R40 2.61958 0.00000 0.00000 0.00000 0.00000 2.61958 R41 2.04993 0.00000 0.00000 -0.00000 -0.00000 2.04993 R42 2.04882 -0.00000 0.00000 -0.00000 -0.00000 2.04882 R43 2.63789 -0.00000 0.00000 -0.00000 -0.00000 2.63789 R44 2.63943 0.00000 0.00000 0.00000 0.00000 2.63943 R45 2.62049 0.00000 0.00000 0.00000 0.00000 2.62049 R46 2.04610 0.00000 0.00000 0.00000 0.00000 2.04610 R47 2.61997 -0.00000 0.00000 -0.00000 -0.00000 2.61997 R48 2.62934 -0.00000 0.00000 0.00000 0.00000 2.62934 R49 2.04877 0.00000 0.00000 0.00000 0.00000 2.04877 R50 2.61846 -0.00000 0.00000 -0.00000 -0.00000 2.61846 R51 2.04931 -0.00000 0.00000 -0.00000 -0.00000 2.04931 A1 1.56409 0.00000 0.00000 0.00000 0.00000 1.56409 A2 1.85758 -0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000121 0.000006 NO RMS Displacement 0.000020 0.000004 NO Predicted change in Energy=-8.423713D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965005 7.977806 6.696179 2 9 0 -2.000555 10.814036 2.790446 3 9 0 2.384588 9.355871 -0.047434 4 8 0 1.084286 8.430111 4.473324 5 7 0 1.112235 11.209731 5.093614 6 7 0 2.117106 10.937281 5.953594 7 7 0 2.694608 12.634663 4.573019 8 7 0 -0.488044 7.380432 6.491700 9 7 0 3.764725 4.202467 11.976112 10 6 0 3.038855 11.816498 5.601006 11 6 0 1.474427 12.219239 4.280172 12 6 0 -0.110568 10.438703 5.111382 13 6 0 -0.053999 9.196428 4.179093 14 6 0 -1.351652 8.342119 4.377333 15 6 0 -1.365908 7.116380 3.454370 16 6 0 -1.473551 7.894173 5.808173 17 6 0 -2.183210 7.277920 8.052647 18 6 0 -0.863214 7.031637 7.771603 19 6 0 2.980869 4.684904 11.265097 20 6 0 0.124511 6.436285 8.682370 21 6 0 -0.109846 6.366554 10.063973 22 6 0 0.820457 5.791093 10.913778 23 6 0 2.016713 5.277021 10.391876 24 6 0 2.266433 5.348600 9.014412 25 6 0 1.326450 5.923446 8.173224 26 6 0 0.067772 9.647530 2.727444 27 6 0 1.184454 9.289981 1.969983 28 6 0 1.297009 9.716445 0.655297 29 6 0 0.330563 10.498856 0.042112 30 6 0 -0.788113 10.862854 0.785096 31 6 0 -0.898401 10.436319 2.098821 32 1 0 3.991812 11.872389 6.110083 33 1 0 0.826394 12.616662 3.511525 34 1 0 0.907645 7.989448 5.327673 35 1 0 -2.211412 8.975231 4.141369 36 1 0 -2.733404 7.070023 8.959113 37 1 0 -1.019842 6.780938 10.485377 38 1 0 0.631560 5.744499 11.980849 39 1 0 3.191774 4.951541 8.610889 40 1 0 1.515270 5.972374 7.106723 41 1 0 1.959304 8.679499 2.416375 42 1 0 0.452549 10.813415 -0.988218 43 1 0 -1.576570 11.472910 0.358251 44 1 0 -0.940309 11.089428 4.830617 45 1 0 -0.256498 10.114579 6.143206 46 1 0 -0.483926 6.497377 3.634079 47 1 0 -2.259253 6.513444 3.636411 48 1 0 -1.368447 7.423870 2.405821 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.922308 0.000000 3 F 8.717427 5.423033 0.000000 4 O 4.641381 4.246342 4.794275 0.000000 5 N 5.444028 3.892380 5.611244 2.848128 0.000000 6 N 5.927712 5.193826 6.211662 3.089307 1.350393 7 N 7.630553 5.341985 5.674079 4.503481 2.192111 8 N 2.556170 5.270352 7.410442 2.765481 4.379392 9 N 9.349873 12.701486 13.154011 9.019398 10.173801 10 C 7.209805 5.856606 6.195775 4.069352 2.082660 11 C 6.598137 4.033532 5.268343 3.814055 1.346097 12 C 4.088448 3.016565 5.831956 2.422651 1.445700 13 C 4.036671 2.886880 4.882178 1.403391 2.499969 14 C 2.848277 3.008265 5.879264 2.439416 3.847987 15 C 3.715978 3.810018 5.598586 2.961014 5.058047 16 C 1.737810 4.232021 7.163095 2.934549 4.264952 17 C 1.714949 6.342573 9.528587 4.981529 5.922413 18 C 2.543481 6.357044 8.779956 4.077638 5.341395 19 C 8.189727 11.584496 12.253442 7.984471 9.173460 20 C 3.983259 7.641687 9.478471 4.755268 6.053145 21 C 4.700011 8.732644 10.835071 6.077793 7.046582 22 C 6.074502 9.958744 11.631953 6.965161 7.957455 23 C 6.765347 10.226373 11.213899 6.770572 8.005417 24 C 6.297211 9.317506 9.909048 5.613792 7.145466 25 C 4.981831 7.997570 8.971088 4.475630 6.121658 26 C 5.266552 2.375434 3.626658 2.358708 3.021611 27 C 6.424698 3.624940 2.348326 2.648797 3.667114 28 C 7.594728 4.078909 1.344125 4.034506 4.686438 29 C 7.841752 3.617567 2.352329 4.948075 5.160817 30 C 6.928439 2.343892 3.609727 4.798661 4.721756 31 C 5.608106 1.354903 4.068389 3.687029 3.689121 32 H 7.994285 6.931708 6.843322 4.793952 3.124786 33 H 6.784962 3.429440 5.072171 4.303345 2.136391 34 H 4.107355 4.782619 5.739360 0.977393 3.235253 35 H 2.844260 2.291431 6.230102 3.356930 4.116600 36 H 2.449199 7.253078 10.608338 6.045403 6.846036 37 H 4.424270 8.742976 11.364881 6.579658 7.295963 38 H 6.771313 10.820894 12.680485 7.986263 8.805329 39 H 7.122522 9.757391 9.747627 5.801844 7.473998 40 H 4.925766 7.377870 7.961516 3.627810 5.625385 41 H 6.561853 4.514052 2.590116 2.249198 3.779843 42 H 8.875265 4.505112 2.596590 5.992302 6.130329 43 H 7.369724 2.555279 4.509679 5.768241 5.451844 44 H 4.154745 2.315655 6.152686 3.361341 2.072819 45 H 3.493936 3.843433 6.773108 2.724635 2.043143 46 H 4.209974 4.652464 5.472924 2.626610 5.185003 47 H 3.464769 4.390635 6.573840 3.943766 5.962004 48 H 4.611184 3.469975 4.882249 3.361991 5.264101 6 7 8 9 10 6 N 0.000000 7 N 2.262875 0.000000 8 N 4.441569 6.435647 0.000000 9 N 9.183849 11.271773 7.633104 0.000000 10 C 1.321727 1.358182 5.736813 9.957024 0.000000 11 C 2.203814 1.321808 5.670644 11.346435 2.086681 12 C 2.433194 3.602928 3.376505 10.051520 3.472307 13 C 3.300473 4.419444 2.972270 10.015777 4.295620 14 C 4.609962 5.902241 2.478147 10.052635 5.731077 15 C 5.742542 6.941946 3.172655 10.365055 6.789778 16 C 4.708978 6.432060 1.304747 8.894476 5.982420 17 C 6.024090 8.037140 2.306654 7.760793 7.340245 18 C 5.238465 7.367696 1.378609 6.862937 6.544657 19 C 8.249264 10.395409 6.487260 1.163064 9.107410 20 C 5.628109 7.868422 2.462858 5.393499 6.850905 21 C 6.538048 8.792311 3.732575 4.832375 7.715846 22 C 7.264157 9.515888 4.877802 3.510128 8.333807 23 C 7.193536 9.404974 5.090139 2.592299 8.170799 24 C 6.373716 8.543771 4.252006 3.511433 7.354024 25 C 5.539894 7.737814 2.871014 4.834140 6.654073 26 C 4.033766 4.385131 4.429253 11.351388 4.667881 27 C 4.410509 4.499251 5.185513 11.517951 4.796500 28 C 5.498632 5.081124 6.535057 12.831774 5.648388 29 C 6.191088 5.538907 7.210539 13.923302 6.322367 30 C 5.929520 5.442151 6.691983 13.795938 6.224798 31 C 4.919708 4.885087 5.366957 12.576428 5.447217 32 H 2.100819 2.150900 6.355503 9.658652 1.081856 33 H 3.232641 2.148794 6.166628 12.291530 3.146614 34 H 3.247197 5.033961 1.916718 8.167366 4.388972 35 H 5.086243 6.135698 3.322264 10.948821 6.145620 36 H 6.893205 8.925601 3.350541 7.716919 8.192977 37 H 6.903092 9.111488 4.073286 5.635857 8.104749 38 H 8.093184 10.325041 5.836141 3.492077 9.130533 39 H 6.636656 8.693787 4.891987 3.494869 7.497360 40 H 5.132466 7.224721 2.524707 5.648324 6.224329 41 H 4.199333 4.564549 4.928018 10.709431 4.598702 42 H 7.139668 6.266668 8.283675 14.924778 7.149337 43 H 6.725921 6.112029 7.453352 14.709298 6.993331 44 H 3.260677 3.958122 4.089058 10.982972 4.117751 45 H 2.519283 4.186327 2.765975 9.227463 3.748314 46 H 5.644313 6.975025 2.990953 9.638836 6.676214 47 H 6.640195 7.930151 3.470090 10.544170 7.749320 48 H 6.089321 6.953957 4.179880 11.327724 6.994905 11 12 13 14 15 11 C 0.000000 12 C 2.524565 0.000000 13 C 3.388760 1.554224 0.000000 14 C 4.798774 2.544560 1.566220 0.000000 15 C 5.898188 3.919107 2.563772 1.534438 0.000000 16 C 5.452665 2.969490 2.522874 1.504267 2.481318 17 C 7.212941 4.789305 4.818572 3.915603 4.673139 18 C 6.675768 4.387637 4.271683 3.671105 4.347227 19 C 10.383870 8.973929 8.931726 8.921169 9.263584 20 C 7.392171 5.369038 5.284861 4.934025 5.478673 21 C 8.379511 6.411752 6.530170 6.146773 6.769548 22 C 9.260317 7.492322 7.597168 7.345128 7.885388 23 C 9.265063 7.684523 7.632055 7.544232 7.934378 24 C 8.381288 6.840536 6.600795 6.599561 6.872628 25 C 7.403699 5.641582 5.345197 5.237461 5.562325 26 C 3.317127 2.518118 1.524993 2.537912 2.998429 27 C 3.741872 3.586785 2.534302 3.622928 3.665009 28 C 4.408534 4.728596 3.809564 4.770506 4.656853 29 C 4.714795 5.088783 4.354173 5.125964 5.095357 30 C 4.378861 4.399514 3.851638 4.424460 4.636263 31 C 3.683396 3.113874 2.564737 3.127736 3.616362 32 H 3.131471 4.458967 5.220928 6.634595 7.640524 33 H 1.081069 2.860235 3.594265 4.874959 5.921365 34 H 4.394273 2.661276 1.923745 2.476277 3.072549 35 H 4.912053 2.737923 2.169051 1.093480 2.154570 36 H 8.130976 5.747374 5.877874 4.951785 5.672247 37 H 8.619807 6.563981 6.821778 6.313128 7.047506 38 H 10.096193 8.353196 8.558808 8.276124 8.864129 39 H 8.632718 7.298011 6.942256 7.075432 7.214477 40 H 6.856703 5.154884 4.629054 4.613514 4.790576 41 H 4.029715 3.826517 2.725395 3.862851 3.818090 42 H 5.547658 6.136989 5.438046 6.176697 6.058997 43 H 5.024645 5.080452 4.701003 5.099555 5.348802 44 H 2.722208 1.091211 2.189402 2.814672 4.226145 45 H 3.300999 1.091336 2.177555 2.731169 4.177299 46 H 6.082129 4.225621 2.786889 2.169896 1.092406 47 H 6.849153 4.711693 3.515118 2.171809 1.093040 48 H 5.881385 4.241643 2.830941 2.174930 1.092708 16 17 18 19 20 16 C 0.000000 17 C 2.433321 0.000000 18 C 2.229695 1.371871 0.000000 19 C 7.740755 6.611450 5.699880 0.000000 20 C 3.597256 2.535839 1.469538 4.230436 0.000000 21 C 4.722833 3.029003 2.502970 3.717951 1.403073 22 C 5.979350 4.406670 3.774515 2.452439 2.424829 23 C 6.327856 5.207201 4.270654 1.429236 2.801202 24 C 5.545033 4.944349 3.764555 2.452854 2.425106 25 C 4.161399 3.763888 2.486768 3.718974 1.402459 26 C 3.865336 6.248180 5.757879 10.295887 6.765829 27 C 4.872881 7.237980 6.553767 10.527725 7.370427 28 C 6.127708 8.531068 7.906743 11.862531 8.750320 29 C 6.579260 8.992339 8.555218 12.914394 9.549921 30 C 5.874878 8.222855 7.968384 12.735883 9.099139 31 C 4.533497 6.861070 6.616159 11.495570 7.771084 32 H 6.766650 7.938111 7.054418 8.902591 7.150099 33 H 5.732909 7.627692 7.224649 11.299223 8.088717 34 H 2.431060 4.181524 3.166408 7.104314 3.778836 35 H 2.119283 4.263773 4.332874 9.803785 5.702936 36 H 3.492116 1.080562 2.215685 6.607516 2.940389 37 H 4.829222 2.742004 2.729826 4.583341 2.163138 38 H 6.866915 5.070018 4.648529 2.674750 3.408171 39 H 6.187048 5.883378 4.634019 2.675892 3.408471 40 H 3.783199 4.034598 2.687246 4.593216 2.152228 41 H 4.889328 7.133892 6.273797 9.762185 6.903707 42 H 7.643479 10.059036 9.631592 13.931791 10.620130 43 H 6.520707 8.784628 8.671308 13.631088 9.876853 44 H 3.383728 5.143333 5.012087 9.889191 6.133644 45 H 2.554147 3.924897 3.538971 8.136072 4.485796 46 H 2.767143 4.797975 4.189081 8.574515 5.085191 47 H 2.690778 4.482560 4.395141 9.433943 5.581217 48 H 3.436310 5.707170 5.403769 10.242326 6.526814 21 22 23 24 25 21 C 0.000000 22 C 1.385203 0.000000 23 C 2.411816 1.402741 0.000000 24 C 2.790074 2.427806 1.401745 0.000000 25 C 2.415414 2.790016 2.411793 1.386223 0.000000 26 C 8.038719 9.080457 9.035664 7.927223 6.716367 27 C 8.702546 9.610733 9.366151 8.144270 7.059314 28 C 10.085841 10.994177 10.725084 9.481174 8.420625 29 C 10.849312 11.857325 11.714447 10.524966 9.383025 30 C 10.333166 11.441174 11.461186 10.366238 9.135292 31 C 8.979335 10.111186 10.192694 9.150217 7.887608 32 H 7.922820 8.373479 8.107629 7.346556 6.837443 33 H 9.103569 10.068852 10.130470 9.229312 8.171942 34 H 5.108973 6.003744 5.850935 4.734176 3.541316 35 H 6.804338 8.074435 8.403728 7.546529 6.171363 36 H 2.932344 4.252800 5.275535 5.288168 4.291232 37 H 1.085076 2.133078 3.389864 3.874911 3.403885 38 H 2.147335 1.084662 2.159171 3.410175 3.874649 39 H 3.874843 3.410468 2.158384 1.084778 2.148391 40 H 3.397309 3.874183 3.395171 2.143039 1.084191 41 H 8.253293 9.046863 8.671145 7.397520 6.413863 42 H 11.926516 12.923490 12.751659 11.541533 10.421493 43 H 11.064682 12.224890 12.327787 11.278518 10.014883 44 H 7.098114 8.256967 8.570627 7.793872 6.557331 45 H 5.426012 6.527689 6.827931 6.109300 4.918566 46 H 6.442095 7.429285 7.308234 6.150785 4.920437 47 H 6.779017 7.935142 8.090051 7.124717 5.812747 48 H 7.832578 8.935468 8.935621 7.822568 6.540388 26 27 28 29 30 26 C 0.000000 27 C 1.395911 0.000000 28 C 2.410304 1.386701 0.000000 29 C 2.829280 2.430473 1.386428 0.000000 30 C 2.445868 2.787276 2.383030 1.391386 0.000000 31 C 1.396727 2.380961 2.724299 2.396730 1.385629 32 H 5.638292 5.629433 6.454824 7.218838 7.226502 33 H 3.163232 3.683933 4.097655 4.094847 3.621586 34 H 3.196218 3.611384 4.996521 5.879397 5.636228 35 H 2.765113 4.043005 5.001111 5.058357 4.105298 36 H 7.302316 8.314190 9.602142 10.032831 9.218692 37 H 8.341808 9.146920 10.517389 11.167287 10.526689 38 H 10.058678 10.634546 12.020287 12.854103 12.391849 39 H 8.150253 8.182483 9.464982 10.601093 10.584241 40 H 5.897466 6.123892 7.462346 8.473565 8.317772 41 H 2.147496 1.082750 2.148322 3.405875 3.869937 42 H 3.913246 3.406977 2.148860 1.084163 2.164793 43 H 3.413056 3.871190 3.380956 2.164689 1.084449 44 H 2.742013 3.991974 4.931934 4.989356 4.054719 45 H 3.462761 4.491335 5.717433 6.141307 5.436164 46 H 3.324127 3.653949 4.733632 5.438516 5.221745 47 H 4.007963 4.727078 5.638552 5.958998 5.404778 48 H 2.666614 3.192120 3.927454 4.234300 3.845796 31 32 33 34 35 31 C 0.000000 32 H 6.485885 0.000000 33 H 3.118420 4.162490 0.000000 34 H 4.435591 5.020108 4.971530 0.000000 35 H 2.833863 7.123858 4.783826 3.479599 0.000000 36 H 7.858931 8.741180 8.550648 5.223977 5.207010 37 H 9.149365 8.377515 9.278948 5.637163 6.817712 38 H 11.045743 9.127334 10.908439 7.027145 8.943018 39 H 9.445600 7.402177 9.505400 5.022512 8.084622 40 H 7.129635 6.475857 7.585945 2.757320 5.630155 41 H 3.369531 5.288584 4.240766 3.171406 4.523045 42 H 3.390734 8.002105 4.862010 6.933425 6.065334 43 H 2.136356 8.015612 4.126202 6.557514 4.577489 44 H 2.809096 5.155181 2.682105 3.643059 2.561366 45 H 4.107628 4.597731 3.789304 2.556658 3.021118 46 H 4.247832 7.419811 6.259202 2.651605 3.062893 47 H 4.427760 8.597277 6.840036 3.881778 2.513497 48 H 3.064318 7.889440 5.744998 3.746691 2.475770 36 37 38 39 40 36 H 0.000000 37 H 2.312865 0.000000 38 H 4.712843 2.457188 0.000000 39 H 6.302139 4.959649 4.305822 0.000000 40 H 4.763131 4.300683 4.958827 2.472909 0.000000 41 H 8.210928 8.808441 10.092388 7.334075 5.433696 42 H 11.095616 12.250396 13.925612 11.576173 9.491740 43 H 9.731316 11.175116 13.144402 11.548653 9.238898 44 H 6.034508 7.109551 9.064483 8.308925 6.115126 45 H 4.830499 5.527233 7.346041 6.681092 4.607101 46 H 5.808964 6.878074 8.454567 6.377227 4.041247 47 H 5.372685 6.965344 8.864407 7.543121 5.155856 48 H 6.703279 8.112589 9.924790 8.087700 5.702731 41 42 43 44 45 41 H 0.000000 42 H 4.291289 0.000000 43 H 4.953930 2.522943 0.000000 44 H 4.477062 5.989581 4.533646 0.000000 45 H 4.567111 7.200579 6.087147 1.772236 0.000000 46 H 3.494830 6.393028 6.056471 4.767277 4.408128 47 H 4.896582 6.872469 5.984037 4.909723 4.823196 48 H 3.556774 5.130746 4.542090 4.415796 4.737551 46 47 48 46 H 0.000000 47 H 1.775401 0.000000 48 H 1.774650 1.771091 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2295882 0.0722157 0.0655256 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2350910424 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-53453.chk" B after Tr= -0.000018 -0.000005 0.000008 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40649283. Iteration 1 A*A^-1 deviation from unit magnitude is 3.00D-15 for 2631. Iteration 1 A*A^-1 deviation from orthogonality is 1.83D-15 for 2154 1100. Iteration 1 A^-1*A deviation from unit magnitude is 3.00D-15 for 2631. Iteration 1 A^-1*A deviation from orthogonality is 1.83D-15 for 3621 3370. Error on total polarization charges = 0.00935 SCF Done: E(RAPF) = -1794.20712089 A.U. after 4 cycles NFock= 4 Conv=0.34D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000095 0.000000253 0.000000003 2 9 0.000000273 0.000000795 0.000000466 3 9 -0.000000023 0.000000703 0.000000077 4 8 -0.000000039 0.000000064 -0.000000146 5 7 0.000000398 0.000000068 0.000000411 6 7 0.000000412 -0.000000383 0.000000419 7 7 0.000000417 -0.000000103 0.000000567 8 7 -0.000000229 -0.000000030 -0.000000193 9 7 -0.000000477 -0.000001638 -0.000000895 10 6 0.000000452 -0.000000544 0.000000585 11 6 0.000000464 0.000000021 0.000000674 12 6 0.000000322 0.000000059 0.000000323 13 6 0.000000114 0.000000406 0.000000132 14 6 -0.000000038 0.000000356 0.000000024 15 6 -0.000000250 0.000000603 -0.000000187 16 6 -0.000000004 0.000000152 -0.000000062 17 6 -0.000000079 -0.000000072 -0.000000218 18 6 -0.000000108 -0.000000304 -0.000000151 19 6 -0.000000306 -0.000001461 -0.000000681 20 6 -0.000000214 -0.000000529 -0.000000377 21 6 -0.000000174 -0.000000745 -0.000000448 22 6 -0.000000211 -0.000001042 -0.000000529 23 6 -0.000000403 -0.000001088 -0.000000624 24 6 -0.000000425 -0.000000884 -0.000000687 25 6 -0.000000292 -0.000000653 -0.000000452 26 6 0.000000121 0.000000515 0.000000203 27 6 0.000000036 0.000000492 0.000000113 28 6 0.000000017 0.000000707 0.000000230 29 6 0.000000173 0.000000985 0.000000319 30 6 0.000000202 0.000000996 0.000000458 31 6 0.000000121 0.000000793 0.000000380 32 1 0.000000530 -0.000000617 0.000000516 33 1 0.000000566 0.000000276 0.000000755 34 1 -0.000000097 -0.000000097 0.000000006 35 1 0.000000027 0.000000627 0.000000134 36 1 -0.000000106 -0.000000214 -0.000000145 37 1 -0.000000125 -0.000000687 -0.000000268 38 1 -0.000000216 -0.000001206 -0.000000498 39 1 -0.000000424 -0.000000982 -0.000000702 40 1 -0.000000326 -0.000000472 -0.000000490 41 1 -0.000000076 0.000000333 -0.000000019 42 1 0.000000159 0.000001134 0.000000407 43 1 0.000000275 0.000001185 0.000000579 44 1 0.000000341 0.000000294 0.000000459 45 1 0.000000224 -0.000000009 0.000000324 46 1 -0.000000337 0.000000459 -0.000000344 47 1 -0.000000337 0.000000686 -0.000000295 48 1 -0.000000233 0.000000794 -0.000000152 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001638 RMS 0.000000497 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000130 RMS 0.000000030 Search for a local minimum. Step number 102 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 102 DE= 3.05D-11 DEPred=-8.42D-12 R=-3.62D+00 Trust test=-3.62D+00 RLast= 7.15D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 ITU= -1 0 0 -1 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 -1 0 0 0 ITU= -1 -1 0 -1 0 -1 0 -1 -1 0 0 0 -1 -1 0 0 0 -1 0 -1 ITU= 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 0 0 -1 0 0 -1 ITU= 0 0 0 0 0 0 0 0 0 1 0 0 1 1 -1 1 -1 1 -1 -1 Eigenvalues --- 0.00214 0.00263 0.00300 0.00392 0.00489 Eigenvalues --- 0.00810 0.00946 0.01276 0.01453 0.01638 Eigenvalues --- 0.01795 0.01929 0.02047 0.02068 0.02077 Eigenvalues --- 0.02129 0.02142 0.02154 0.02175 0.02185 Eigenvalues --- 0.02195 0.02202 0.02213 0.02229 0.02234 Eigenvalues --- 0.02255 0.02264 0.02288 0.02300 0.02412 Eigenvalues --- 0.02473 0.02498 0.03127 0.04589 0.04694 Eigenvalues --- 0.04892 0.05094 0.05490 0.05561 0.05582 Eigenvalues --- 0.05805 0.06086 0.06150 0.06629 0.07299 Eigenvalues --- 0.07397 0.08482 0.08611 0.09900 0.12591 Eigenvalues --- 0.15108 0.15510 0.15771 0.15942 0.15955 Eigenvalues --- 0.15994 0.16001 0.16002 0.16010 0.16019 Eigenvalues --- 0.16024 0.16120 0.16182 0.16954 0.18587 Eigenvalues --- 0.19165 0.19309 0.20744 0.21998 0.22052 Eigenvalues --- 0.22242 0.22833 0.23008 0.23371 0.23754 Eigenvalues --- 0.23959 0.24497 0.24680 0.24849 0.24975 Eigenvalues --- 0.25081 0.25173 0.25811 0.26389 0.26580 Eigenvalues --- 0.27204 0.28507 0.29401 0.29904 0.31017 Eigenvalues --- 0.32159 0.33566 0.34447 0.34504 0.34531 Eigenvalues --- 0.34680 0.34696 0.34833 0.34982 0.35352 Eigenvalues --- 0.35415 0.35439 0.35464 0.35495 0.35570 Eigenvalues --- 0.35686 0.35979 0.36082 0.36531 0.37032 Eigenvalues --- 0.39422 0.40876 0.41238 0.42080 0.42337 Eigenvalues --- 0.42890 0.44120 0.45332 0.45614 0.46534 Eigenvalues --- 0.46749 0.46820 0.47179 0.47336 0.47548 Eigenvalues --- 0.47926 0.48393 0.49182 0.51272 0.51416 Eigenvalues --- 0.52530 0.53709 0.54067 0.56136 0.59253 Eigenvalues --- 0.64835 0.67765 1.26589 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 102 101 100 99 98 97 96 95 94 93 RFO step: Lambda=-1.46681898D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.13752711D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001816 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28399 0.00000 0.00000 0.00000 0.00000 3.28399 R2 3.24078 0.00000 0.00000 0.00000 0.00000 3.24078 R3 2.56039 -0.00000 0.00000 0.00000 0.00000 2.56040 R4 2.54003 0.00000 0.00000 0.00000 0.00000 2.54003 R5 2.65202 0.00000 0.00000 -0.00000 -0.00000 2.65202 R6 1.84701 0.00000 0.00000 0.00000 0.00000 1.84701 R7 2.55187 0.00000 0.00000 0.00000 0.00000 2.55187 R8 2.54375 -0.00000 0.00000 -0.00000 -0.00000 2.54375 R9 2.73198 -0.00000 0.00000 -0.00000 -0.00000 2.73198 R10 2.49770 -0.00000 0.00000 -0.00000 -0.00000 2.49770 R11 2.56659 0.00000 0.00000 0.00000 0.00000 2.56659 R12 2.49785 -0.00000 0.00000 -0.00000 -0.00000 2.49785 R13 2.46561 -0.00000 0.00000 -0.00000 -0.00000 2.46561 R14 2.60519 -0.00000 0.00000 -0.00000 -0.00000 2.60519 R15 2.19787 -0.00000 0.00000 -0.00000 -0.00000 2.19787 R16 2.04441 0.00000 0.00000 0.00000 0.00000 2.04441 R17 2.04293 -0.00000 0.00000 -0.00000 -0.00000 2.04293 R18 2.93706 -0.00000 0.00000 -0.00000 -0.00000 2.93706 R19 2.06209 0.00000 0.00000 0.00000 0.00000 2.06209 R20 2.06233 0.00000 0.00000 0.00000 0.00000 2.06233 R21 2.95973 0.00000 0.00000 0.00000 0.00000 2.95973 R22 2.88182 0.00000 0.00000 -0.00000 -0.00000 2.88182 R23 2.89967 -0.00000 0.00000 -0.00000 -0.00000 2.89967 R24 2.84265 0.00000 0.00000 -0.00000 -0.00000 2.84265 R25 2.06638 0.00000 0.00000 0.00000 0.00000 2.06638 R26 2.06435 -0.00000 0.00000 -0.00000 -0.00000 2.06435 R27 2.06555 0.00000 0.00000 0.00000 0.00000 2.06555 R28 2.06492 0.00000 0.00000 0.00000 0.00000 2.06492 R29 2.59246 -0.00000 0.00000 -0.00000 -0.00000 2.59246 R30 2.04197 0.00000 0.00000 0.00000 0.00000 2.04197 R31 2.77702 -0.00000 0.00000 -0.00000 -0.00000 2.77702 R32 2.70086 0.00000 0.00000 0.00000 0.00000 2.70086 R33 2.65142 -0.00000 0.00000 -0.00000 -0.00000 2.65142 R34 2.65026 -0.00000 0.00000 -0.00000 -0.00000 2.65026 R35 2.61765 0.00000 0.00000 0.00000 0.00000 2.61765 R36 2.05050 0.00000 0.00000 0.00000 0.00000 2.05050 R37 2.65080 -0.00000 0.00000 -0.00000 -0.00000 2.65080 R38 2.04971 0.00000 0.00000 0.00000 0.00000 2.04971 R39 2.64891 0.00000 0.00000 0.00000 0.00000 2.64891 R40 2.61958 -0.00000 0.00000 -0.00000 -0.00000 2.61958 R41 2.04993 0.00000 0.00000 0.00000 0.00000 2.04993 R42 2.04882 0.00000 0.00000 0.00000 0.00000 2.04882 R43 2.63789 -0.00000 0.00000 0.00000 0.00000 2.63789 R44 2.63943 0.00000 0.00000 -0.00000 -0.00000 2.63943 R45 2.62049 -0.00000 0.00000 -0.00000 -0.00000 2.62049 R46 2.04610 -0.00000 0.00000 -0.00000 -0.00000 2.04610 R47 2.61997 0.00000 0.00000 0.00000 0.00000 2.61997 R48 2.62934 0.00000 0.00000 0.00000 0.00000 2.62934 R49 2.04877 -0.00000 0.00000 -0.00000 -0.00000 2.04877 R50 2.61846 0.00000 0.00000 0.00000 0.00000 2.61846 R51 2.04931 0.00000 0.00000 0.00000 0.00000 2.04931 A1 1.56409 -0.00000 0.00000 -0.00000 -0.00000 1.56409 A2 1.85758 -0.00000 0.00000 0.00000 0.00000 1.85758 A3 1.91338 0.00000 0.00000 0.00000 0.00000 1.91338 A4 2.11061 0.00000 0.00000 0.00000 0.00000 2.11061 A5 2.25878 -0.00000 0.00000 -0.00000 -0.00000 2.25878 A6 1.78733 -0.00000 0.00000 -0.00000 -0.00000 1.78733 A7 1.78476 0.00000 0.00000 -0.00000 -0.00000 1.78476 A8 1.96107 0.00000 0.00000 -0.00000 -0.00000 1.96107 A9 2.01072 -0.00000 0.00000 0.00000 0.00000 2.01072 A10 2.12132 0.00000 0.00000 0.00000 0.00000 2.12132 A11 2.15113 -0.00000 0.00000 -0.00000 -0.00000 2.15113 A12 1.92858 0.00000 0.00000 0.00000 0.00000 1.92858 A13 2.14607 0.00000 0.00000 0.00000 0.00000 2.14607 A14 2.20848 -0.00000 0.00000 -0.00000 -0.00000 2.20848 A15 1.96939 0.00000 0.00000 0.00000 0.00000 1.96939 A16 1.89858 -0.00000 0.00000 -0.00000 -0.00000 1.89858 A17 1.85784 -0.00000 0.00000 0.00000 0.00000 1.85784 A18 1.92835 -0.00000 0.00000 -0.00000 -0.00000 1.92835 A19 1.91199 -0.00000 0.00000 0.00000 0.00000 1.91199 A20 1.89515 0.00000 0.00000 -0.00000 -0.00000 1.89515 A21 1.91794 0.00000 0.00000 0.00000 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0.00000 -0.00000 -0.00000 0.00008 D104 3.14111 -0.00000 0.00000 -0.00000 -0.00000 3.14111 D105 -0.01083 -0.00000 0.00000 0.00000 0.00000 -0.01083 D106 3.12856 -0.00000 0.00000 0.00000 0.00000 3.12856 D107 -3.13886 -0.00000 0.00000 0.00000 0.00000 -3.13885 D108 0.00054 -0.00000 0.00000 0.00000 0.00000 0.00054 D109 3.14109 -0.00000 0.00000 0.00000 0.00000 3.14109 D110 -0.00063 -0.00000 0.00000 0.00000 0.00000 -0.00063 D111 0.00006 0.00000 0.00000 -0.00000 -0.00000 0.00006 D112 3.14153 0.00000 0.00000 -0.00000 -0.00000 3.14153 D113 -3.14116 -0.00000 0.00000 0.00000 0.00000 -3.14116 D114 0.00016 0.00000 0.00000 0.00000 0.00000 0.00016 D115 0.00055 -0.00000 0.00000 0.00000 0.00000 0.00055 D116 -3.14131 -0.00000 0.00000 0.00000 0.00000 -3.14131 D117 0.00006 0.00000 0.00000 0.00000 0.00000 0.00006 D118 -3.14080 0.00000 0.00000 0.00000 0.00000 -3.14080 D119 -3.14126 0.00000 0.00000 -0.00000 -0.00000 -3.14126 D120 0.00106 0.00000 0.00000 -0.00000 -0.00000 0.00106 D121 3.13882 -0.00000 0.00000 -0.00000 -0.00000 3.13882 D122 -0.00061 -0.00000 0.00000 -0.00000 -0.00000 -0.00061 D123 -0.00349 0.00000 0.00000 -0.00000 -0.00000 -0.00349 D124 3.14026 -0.00000 0.00000 -0.00000 -0.00000 3.14026 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000108 0.000006 NO RMS Displacement 0.000018 0.000004 NO Predicted change in Energy=-6.544533D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965002 7.977808 6.696178 2 9 0 -2.000555 10.814031 2.790447 3 9 0 2.384595 9.355880 -0.047431 4 8 0 1.084289 8.430108 4.473324 5 7 0 1.112230 11.209734 5.093614 6 7 0 2.117111 10.937279 5.953581 7 7 0 2.694587 12.634685 4.573023 8 7 0 -0.488043 7.380427 6.491698 9 7 0 3.764718 4.202457 11.976112 10 6 0 3.038850 11.816507 5.600996 11 6 0 1.474407 12.219256 4.280182 12 6 0 -0.110569 10.438699 5.111384 13 6 0 -0.053996 9.196425 4.179093 14 6 0 -1.351649 8.342114 4.377330 15 6 0 -1.365900 7.116375 3.454368 16 6 0 -1.473549 7.894169 5.808170 17 6 0 -2.183208 7.277923 8.052647 18 6 0 -0.863213 7.031636 7.771602 19 6 0 2.980863 4.684897 11.265098 20 6 0 0.124511 6.436283 8.682369 21 6 0 -0.109833 6.366581 10.063976 22 6 0 0.820468 5.791118 10.913782 23 6 0 2.016709 5.277016 10.391876 24 6 0 2.266417 5.348567 9.014408 25 6 0 1.326436 5.923415 8.173220 26 6 0 0.067776 9.647529 2.727445 27 6 0 1.184459 9.289985 1.969985 28 6 0 1.297015 9.716451 0.655299 29 6 0 0.330567 10.498860 0.042114 30 6 0 -0.788110 10.862854 0.785098 31 6 0 -0.898398 10.436318 2.098822 32 1 0 3.991812 11.872399 6.110065 33 1 0 0.826363 12.616685 3.511547 34 1 0 0.907649 7.989445 5.327673 35 1 0 -2.211409 8.975225 4.141364 36 1 0 -2.733401 7.070027 8.959113 37 1 0 -1.019818 6.780991 10.485381 38 1 0 0.631582 5.744546 11.980855 39 1 0 3.191747 4.951484 8.610883 40 1 0 1.515246 5.972322 7.106716 41 1 0 1.959311 8.679504 2.416377 42 1 0 0.452554 10.813421 -0.988216 43 1 0 -1.576569 11.472908 0.358253 44 1 0 -0.940313 11.089420 4.830620 45 1 0 -0.256496 10.114573 6.143208 46 1 0 -0.483918 6.497373 3.634079 47 1 0 -2.259245 6.513437 3.636407 48 1 0 -1.368437 7.423865 2.405819 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.922302 0.000000 3 F 8.717427 5.423033 0.000000 4 O 4.641381 4.246342 4.794275 0.000000 5 N 5.444023 3.892376 5.611242 2.848133 0.000000 6 N 5.927714 5.193821 6.211644 3.089302 1.350393 7 N 7.630546 5.341976 5.674086 4.503495 2.192111 8 N 2.556170 5.270350 7.410443 2.765482 4.379396 9 N 9.349872 12.701485 13.154015 9.019399 10.173809 10 C 7.209805 5.856598 6.195762 4.069355 2.082660 11 C 6.598126 4.033525 5.268358 3.814071 1.346097 12 C 4.088441 3.016565 5.831956 2.422652 1.445700 13 C 4.036669 2.886880 4.882178 1.403391 2.499969 14 C 2.848277 3.008264 5.879265 2.439416 3.847988 15 C 3.715983 3.810018 5.598588 2.961012 5.058048 16 C 1.737811 4.232019 7.163096 2.934549 4.264952 17 C 1.714949 6.342568 9.528589 4.981528 5.922409 18 C 2.543481 6.357041 8.779958 4.077638 5.341395 19 C 8.189726 11.584495 12.253446 7.984472 9.173467 20 C 3.983259 7.641684 9.478472 4.755268 6.053147 21 C 4.700011 8.732632 10.835065 6.077784 7.046564 22 C 6.074502 9.958734 11.631948 6.965154 7.957441 23 C 6.765346 10.226371 11.213902 6.770573 8.005423 24 C 6.297210 9.317513 9.909060 5.613802 7.145492 25 C 4.981830 7.997577 8.971099 4.475642 6.121685 26 C 5.266550 2.375434 3.626658 2.358708 3.021609 27 C 6.424698 3.624940 2.348326 2.648798 3.667112 28 C 7.594727 4.078909 1.344125 4.034506 4.686435 29 C 7.841750 3.617567 2.352329 4.948076 5.160813 30 C 6.928436 2.343892 3.609727 4.798661 4.721751 31 C 5.608102 1.354903 4.068389 3.687029 3.689117 32 H 7.994288 6.931700 6.843301 4.793953 3.124786 33 H 6.784947 3.429432 5.072204 4.303366 2.136391 34 H 4.107355 4.782619 5.739361 0.977393 3.235258 35 H 2.844260 2.291429 6.230101 3.356930 4.116600 36 H 2.449200 7.253074 10.608339 6.045402 6.846031 37 H 4.424271 8.742955 11.364868 6.579642 7.295927 38 H 6.771314 10.820879 12.680476 7.986251 8.805304 39 H 7.122520 9.757404 9.747647 5.801862 7.474039 40 H 4.925763 7.377885 7.961536 3.627836 5.625432 41 H 6.561855 4.514052 2.590116 2.249198 3.779842 42 H 8.875263 4.505112 2.596590 5.992302 6.130325 43 H 7.369720 2.555279 4.509679 5.768241 5.451839 44 H 4.154733 2.315655 6.152687 3.361341 2.072818 45 H 3.493930 3.843434 6.773107 2.724635 2.043144 46 H 4.209978 4.652465 5.472928 2.626608 5.185005 47 H 3.464776 4.390635 6.573842 3.943764 5.962005 48 H 4.611188 3.469977 4.882250 3.361988 5.264101 6 7 8 9 10 6 N 0.000000 7 N 2.262876 0.000000 8 N 4.441576 6.435656 0.000000 9 N 9.183861 11.271795 7.633103 0.000000 10 C 1.321727 1.358182 5.736823 9.957045 0.000000 11 C 2.203814 1.321808 5.670650 11.346450 2.086681 12 C 2.433195 3.602927 3.376504 10.051520 3.472307 13 C 3.300468 4.419448 2.972270 10.015778 4.295619 14 C 4.609962 5.902244 2.478146 10.052634 5.731078 15 C 5.742538 6.941951 3.172653 10.365051 6.789778 16 C 4.708981 6.432063 1.304747 8.894475 5.982425 17 C 6.024094 8.037136 2.306655 7.760792 7.340247 18 C 5.238471 7.367700 1.378609 6.862937 6.544664 19 C 8.249276 10.395429 6.487260 1.163064 9.107430 20 C 5.628117 7.868430 2.462858 5.393499 6.850916 21 C 6.538035 8.792295 3.732572 4.832375 7.715834 22 C 7.264148 9.515878 4.877799 3.510128 8.333800 23 C 7.193547 9.404991 5.090138 2.592299 8.170817 24 C 6.373747 8.543813 4.252008 3.511433 7.354066 25 C 5.539927 7.737855 2.871016 4.834140 6.654114 26 C 4.033755 4.385133 4.429253 11.351389 4.667873 27 C 4.410494 4.499257 5.185515 11.517954 4.796491 28 C 5.498615 5.081128 6.535058 12.831776 5.648375 29 C 6.191074 5.538905 7.210539 13.923304 6.322354 30 C 5.929509 5.442145 6.691982 13.795939 6.224786 31 C 4.919698 4.885083 5.366957 12.576428 5.447208 32 H 2.100819 2.150900 6.355514 9.658680 1.081856 33 H 3.232641 2.148794 6.166632 12.291542 3.146614 34 H 3.247196 5.033974 1.916719 8.167366 4.388978 35 H 5.086244 6.135697 3.322264 10.948821 6.145619 36 H 6.893209 8.925595 3.350540 7.716916 8.192979 37 H 6.903062 9.111449 4.073281 5.635858 8.104717 38 H 8.093164 10.325017 5.836138 3.492077 9.130512 39 H 6.636704 8.693852 4.891990 3.494868 7.497422 40 H 5.132520 7.224785 2.524712 5.648324 6.224393 41 H 4.199317 4.564560 4.928020 10.709434 4.598695 42 H 7.139652 6.266665 8.283675 14.924780 7.149323 43 H 6.725911 6.112020 7.453351 14.709299 6.993319 44 H 3.260680 3.958118 4.089054 10.982970 4.117751 45 H 2.519288 4.186327 2.765974 9.227462 3.748317 46 H 5.644307 6.975034 2.990951 9.638831 6.676215 47 H 6.640193 7.930156 3.470088 10.544166 7.749321 48 H 6.089314 6.953962 4.179879 11.327721 6.994901 11 12 13 14 15 11 C 0.000000 12 C 2.524565 0.000000 13 C 3.388767 1.554223 0.000000 14 C 4.798777 2.544559 1.566221 0.000000 15 C 5.898195 3.919106 2.563772 1.534438 0.000000 16 C 5.452666 2.969488 2.522874 1.504266 2.481318 17 C 7.212933 4.789297 4.818570 3.915603 4.673143 18 C 6.675768 4.387632 4.271682 3.671104 4.347228 19 C 10.383883 8.973928 8.931726 8.921168 9.263581 20 C 7.392174 5.369034 5.284860 4.934025 5.478672 21 C 8.379492 6.411732 6.530159 6.146769 6.769550 22 C 9.260304 7.492307 7.597160 7.345125 7.885389 23 C 9.265073 7.684522 7.632055 7.544231 7.934375 24 C 8.381321 6.840549 6.600803 6.599562 6.872621 25 C 7.403732 5.641597 5.345207 5.237463 5.562319 26 C 3.317134 2.518118 1.524993 2.537912 2.998431 27 C 3.741886 3.586785 2.534302 3.622929 3.665011 28 C 4.408546 4.728596 3.809564 4.770507 4.656855 29 C 4.714801 5.088783 4.354173 5.125964 5.095359 30 C 4.378862 4.399514 3.851638 4.424460 4.636265 31 C 3.683396 3.113874 2.564737 3.127735 3.616363 32 H 3.131471 4.458968 5.220925 6.634596 7.640522 33 H 1.081069 2.860234 3.594277 4.874964 5.921376 34 H 4.394286 2.661276 1.923746 2.476278 3.072547 35 H 4.912051 2.737923 2.169051 1.093480 2.154570 36 H 8.130965 5.747367 5.877871 4.951786 5.672251 37 H 8.619766 6.563948 6.821760 6.313122 7.047510 38 H 10.096166 8.353173 8.558795 8.276119 8.864132 39 H 8.632771 7.298035 6.942272 7.075436 7.214468 40 H 6.856759 5.154915 4.629075 4.613518 4.790564 41 H 4.029733 3.826516 2.725396 3.862852 3.818092 42 H 5.547664 6.136989 5.438046 6.176697 6.058999 43 H 5.024641 5.080453 4.701002 5.099554 5.348803 44 H 2.722202 1.091211 2.189401 2.814669 4.226143 45 H 3.300997 1.091336 2.177555 2.731171 4.177299 46 H 6.082140 4.225620 2.786889 2.169896 1.092406 47 H 6.849158 4.711692 3.515118 2.171809 1.093040 48 H 5.881392 4.241643 2.830940 2.174930 1.092708 16 17 18 19 20 16 C 0.000000 17 C 2.433321 0.000000 18 C 2.229695 1.371871 0.000000 19 C 7.740754 6.611449 5.699879 0.000000 20 C 3.597256 2.535838 1.469538 4.230436 0.000000 21 C 4.722830 3.029005 2.502969 3.717952 1.403073 22 C 5.979348 4.406671 3.774514 2.452439 2.424829 23 C 6.327855 5.207200 4.270653 1.429236 2.801201 24 C 5.545034 4.944347 3.764555 2.452854 2.425106 25 C 4.161400 3.763885 2.486768 3.718974 1.402459 26 C 3.865336 6.248179 5.757878 10.295888 6.765829 27 C 4.872882 7.237980 6.553767 10.527727 7.370428 28 C 6.127709 8.531068 7.906743 11.862534 8.750321 29 C 6.579259 8.992338 8.555217 12.914395 9.549921 30 C 5.874877 8.222853 7.968383 12.735883 9.099138 31 C 4.533496 6.861066 6.616157 11.495570 7.771082 32 H 6.766656 7.938118 7.054429 8.902616 7.150114 33 H 5.732907 7.627679 7.224646 11.299234 8.088718 34 H 2.431061 4.181524 3.166408 7.104314 3.778836 35 H 2.119283 4.263773 4.332874 9.803785 5.702936 36 H 3.492117 1.080562 2.215685 6.607513 2.940388 37 H 4.829217 2.742009 2.729825 4.583341 2.163138 38 H 6.866913 5.070020 4.648529 2.674750 3.408171 39 H 6.187050 5.883374 4.634018 2.675892 3.408471 40 H 3.783201 4.034593 2.687245 4.593216 2.152228 41 H 4.889329 7.133893 6.273799 9.762189 6.903708 42 H 7.643478 10.059035 9.631591 13.931793 10.620130 43 H 6.520705 8.784624 8.671305 13.631088 9.876851 44 H 3.383722 5.143322 5.012079 9.889189 6.133637 45 H 2.554146 3.924890 3.538965 8.136070 4.485791 46 H 2.767143 4.797978 4.189081 8.574511 5.085190 47 H 2.690779 4.482566 4.395142 9.433940 5.581217 48 H 3.436310 5.707172 5.403769 10.242323 6.526813 21 22 23 24 25 21 C 0.000000 22 C 1.385203 0.000000 23 C 2.411816 1.402741 0.000000 24 C 2.790074 2.427806 1.401745 0.000000 25 C 2.415414 2.790016 2.411793 1.386223 0.000000 26 C 8.038709 9.080449 9.035664 7.927232 6.716376 27 C 8.702538 9.610726 9.366152 8.144281 7.059325 28 C 10.085834 10.994171 10.725086 9.481184 8.420636 29 C 10.849304 11.857318 11.714448 10.524975 9.383034 30 C 10.333156 11.441166 11.461186 10.366246 9.135300 31 C 8.979325 10.111177 10.192693 9.150224 7.887616 32 H 7.922812 8.373476 8.107652 7.346604 6.837489 33 H 9.103547 10.068836 10.130478 9.229343 8.171972 34 H 5.108965 6.003737 5.850935 4.734185 3.541328 35 H 6.804335 8.074432 8.403727 7.546531 6.171366 36 H 2.932348 4.252801 5.275533 5.288162 4.291226 37 H 1.085076 2.133079 3.389864 3.874911 3.403885 38 H 2.147336 1.084662 2.159171 3.410175 3.874649 39 H 3.874843 3.410468 2.158383 1.084778 2.148391 40 H 3.397309 3.874184 3.395171 2.143039 1.084191 41 H 8.253287 9.046857 8.671148 7.397532 6.413876 42 H 11.926508 12.923483 12.751660 11.541543 10.421503 43 H 11.064671 12.224881 12.327787 11.278525 10.014890 44 H 7.098092 8.256949 8.570624 7.793882 6.557342 45 H 5.425990 6.527671 6.827928 6.109312 4.918580 46 H 6.442098 7.429286 7.308230 6.150776 4.920428 47 H 6.779025 7.935147 8.090048 7.124706 5.812736 48 H 7.832579 8.935468 8.935618 7.822562 6.540382 26 27 28 29 30 26 C 0.000000 27 C 1.395911 0.000000 28 C 2.410304 1.386701 0.000000 29 C 2.829280 2.430473 1.386428 0.000000 30 C 2.445868 2.787276 2.383030 1.391386 0.000000 31 C 1.396727 2.380961 2.724299 2.396730 1.385629 32 H 5.638282 5.629419 6.454805 7.218819 7.226487 33 H 3.163250 3.683962 4.097685 4.094870 3.621598 34 H 3.196219 3.611384 4.996522 5.879398 5.636228 35 H 2.765112 4.043005 5.001110 5.058356 4.105296 36 H 7.302314 8.314190 9.602142 10.032830 9.218689 37 H 8.341791 9.146904 10.517373 11.167270 10.526671 38 H 10.058665 10.634535 12.020276 12.854091 12.391835 39 H 8.150269 8.182501 9.465001 10.601110 10.584256 40 H 5.897485 6.123913 7.462366 8.473583 8.317789 41 H 2.147496 1.082750 2.148322 3.405875 3.869937 42 H 3.913246 3.406977 2.148860 1.084163 2.164793 43 H 3.413056 3.871190 3.380956 2.164689 1.084449 44 H 2.742013 3.991974 4.931935 4.989357 4.054720 45 H 3.462761 4.491334 5.717432 6.141308 5.436164 46 H 3.324129 3.653953 4.733636 5.438519 5.221748 47 H 4.007964 4.727079 5.638553 5.958999 5.404779 48 H 2.666615 3.192121 3.927455 4.234302 3.845798 31 32 33 34 35 31 C 0.000000 32 H 6.485874 0.000000 33 H 3.118428 4.162490 0.000000 34 H 4.435591 5.020113 4.971546 0.000000 35 H 2.833862 7.123859 4.783823 3.479599 0.000000 36 H 7.858928 8.741187 8.550632 5.223977 5.207011 37 H 9.149346 8.377486 9.278904 5.637148 6.817705 38 H 11.045730 9.127317 10.908410 7.027134 8.943014 39 H 9.445615 7.402247 9.505450 5.022528 8.084627 40 H 7.129653 6.475925 7.585997 2.757346 5.630160 41 H 3.369531 5.288570 4.240797 3.171407 4.523045 42 H 3.390734 8.002085 4.862032 6.933426 6.065332 43 H 2.136356 8.015598 4.126205 6.557514 4.577486 44 H 2.809096 5.155182 2.682095 3.643058 2.561363 45 H 4.107629 4.597736 3.789299 2.556657 3.021122 46 H 4.247834 7.419809 6.259219 2.651603 3.062893 47 H 4.427761 8.597277 6.840043 3.881777 2.513497 48 H 3.064320 7.889434 5.745012 3.746689 2.475770 36 37 38 39 40 36 H 0.000000 37 H 2.312877 0.000000 38 H 4.712847 2.457189 0.000000 39 H 6.302132 4.959649 4.305822 0.000000 40 H 4.763122 4.300682 4.958828 2.472910 0.000000 41 H 8.210929 8.808427 10.092378 7.334095 5.433720 42 H 11.095614 12.250379 13.925600 11.576190 9.491758 43 H 9.731312 11.175097 13.144388 11.548668 9.238914 44 H 6.034496 7.109515 9.064458 8.308945 6.115152 45 H 4.830491 5.527196 7.346015 6.681114 4.607131 46 H 5.808967 6.878079 8.454571 6.377215 4.041231 47 H 5.372692 6.965358 8.864417 7.543104 5.155835 48 H 6.703282 8.112592 9.924792 8.087692 5.702722 41 42 43 44 45 41 H 0.000000 42 H 4.291289 0.000000 43 H 4.953930 2.522943 0.000000 44 H 4.477062 5.989583 4.533647 0.000000 45 H 4.567110 7.200579 6.087148 1.772236 0.000000 46 H 3.494833 6.393031 6.056473 4.767274 4.408127 47 H 4.896584 6.872470 5.984037 4.909720 4.823197 48 H 3.556775 5.130747 4.542092 4.415795 4.737552 46 47 48 46 H 0.000000 47 H 1.775401 0.000000 48 H 1.774650 1.771091 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2295883 0.0722156 0.0655257 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2349484355 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-53453.chk" B after Tr= 0.000016 0.000004 -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= 40649283. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1635. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 3256 380. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1635. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3136 1504. Error on total polarization charges = 0.00935 SCF Done: E(RAPF) = -1794.20712089 A.U. after 3 cycles NFock= 3 Conv=0.73D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000001 0.000000227 0.000000028 2 9 0.000000255 0.000000819 0.000000457 3 9 -0.000000019 0.000000688 0.000000097 4 8 -0.000000025 0.000000079 -0.000000035 5 7 0.000000373 -0.000000138 0.000000576 6 7 0.000000283 -0.000000264 0.000000351 7 7 0.000000702 -0.000000166 0.000000692 8 7 -0.000000092 -0.000000079 -0.000000182 9 7 -0.000000474 -0.000001635 -0.000000891 10 6 0.000000432 -0.000000399 0.000000495 11 6 0.000000469 0.000000008 0.000000613 12 6 0.000000302 0.000000186 0.000000346 13 6 0.000000041 0.000000241 0.000000142 14 6 -0.000000055 0.000000414 -0.000000005 15 6 -0.000000276 0.000000623 -0.000000210 16 6 -0.000000148 0.000000202 -0.000000045 17 6 -0.000000113 -0.000000109 -0.000000148 18 6 -0.000000157 -0.000000229 -0.000000260 19 6 -0.000000214 -0.000001515 -0.000000597 20 6 -0.000000219 -0.000000541 -0.000000408 21 6 -0.000000203 -0.000000772 -0.000000377 22 6 -0.000000406 -0.000000985 -0.000000448 23 6 -0.000000354 -0.000001107 -0.000000680 24 6 -0.000000314 -0.000000901 -0.000000733 25 6 -0.000000348 -0.000000568 -0.000000516 26 6 0.000000092 0.000000525 0.000000193 27 6 0.000000005 0.000000498 0.000000135 28 6 0.000000033 0.000000746 0.000000144 29 6 0.000000141 0.000000958 0.000000371 30 6 0.000000193 0.000000994 0.000000489 31 6 0.000000189 0.000000779 0.000000327 32 1 0.000000474 -0.000000635 0.000000497 33 1 0.000000513 0.000000300 0.000000689 34 1 -0.000000085 -0.000000049 -0.000000118 35 1 0.000000047 0.000000598 0.000000159 36 1 -0.000000138 -0.000000180 -0.000000204 37 1 -0.000000104 -0.000000744 -0.000000271 38 1 -0.000000224 -0.000001232 -0.000000484 39 1 -0.000000389 -0.000000965 -0.000000713 40 1 -0.000000294 -0.000000461 -0.000000467 41 1 -0.000000056 0.000000306 -0.000000002 42 1 0.000000156 0.000001140 0.000000405 43 1 0.000000293 0.000001185 0.000000571 44 1 0.000000351 0.000000291 0.000000532 45 1 0.000000248 -0.000000044 0.000000276 46 1 -0.000000324 0.000000440 -0.000000337 47 1 -0.000000325 0.000000693 -0.000000298 48 1 -0.000000238 0.000000780 -0.000000160 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001635 RMS 0.000000497 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000214 RMS 0.000000036 Search for a local minimum. Step number 103 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 103 DE= 1.82D-12 DEPred=-6.54D-12 R=-2.78D-01 Trust test=-2.78D-01 RLast= 6.37D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= -1 -1 0 0 -1 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 -1 0 0 ITU= 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 0 -1 -1 0 0 0 -1 0 ITU= -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 0 0 -1 0 0 ITU= -1 0 0 0 0 0 0 0 0 0 1 0 0 1 1 -1 1 -1 1 -1 Eigenvalues --- 0.00211 0.00249 0.00310 0.00388 0.00538 Eigenvalues --- 0.00801 0.00940 0.01262 0.01457 0.01638 Eigenvalues --- 0.01795 0.01929 0.02047 0.02067 0.02076 Eigenvalues --- 0.02129 0.02141 0.02154 0.02175 0.02185 Eigenvalues --- 0.02195 0.02202 0.02213 0.02229 0.02234 Eigenvalues --- 0.02255 0.02263 0.02290 0.02297 0.02412 Eigenvalues --- 0.02474 0.02495 0.03114 0.04583 0.04702 Eigenvalues --- 0.04887 0.05093 0.05498 0.05558 0.05580 Eigenvalues --- 0.05859 0.06057 0.06142 0.06630 0.07316 Eigenvalues --- 0.07385 0.08479 0.08585 0.09893 0.12600 Eigenvalues --- 0.15127 0.15503 0.15749 0.15940 0.15957 Eigenvalues --- 0.15994 0.16001 0.16002 0.16010 0.16018 Eigenvalues --- 0.16024 0.16119 0.16193 0.16965 0.18531 Eigenvalues --- 0.19110 0.19302 0.20773 0.22013 0.22038 Eigenvalues --- 0.22097 0.22793 0.23008 0.23380 0.23761 Eigenvalues --- 0.23965 0.24479 0.24678 0.24850 0.24978 Eigenvalues --- 0.25079 0.25174 0.25813 0.26359 0.26583 Eigenvalues --- 0.27221 0.28500 0.29399 0.29932 0.31037 Eigenvalues --- 0.32163 0.33553 0.34448 0.34495 0.34527 Eigenvalues --- 0.34662 0.34684 0.34817 0.34989 0.35352 Eigenvalues --- 0.35415 0.35440 0.35466 0.35495 0.35569 Eigenvalues --- 0.35687 0.35980 0.36092 0.36504 0.37005 Eigenvalues --- 0.39485 0.40862 0.41300 0.42161 0.42329 Eigenvalues --- 0.42871 0.44075 0.45304 0.45519 0.46536 Eigenvalues --- 0.46726 0.46814 0.47139 0.47341 0.47548 Eigenvalues --- 0.47926 0.48408 0.49215 0.51215 0.51394 Eigenvalues --- 0.52429 0.53690 0.54055 0.56146 0.59267 Eigenvalues --- 0.64938 0.67705 1.26613 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 103 102 101 100 99 98 97 96 95 94 RFO step: Lambda=-2.67031165D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.11482792D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002445 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28399 -0.00000 0.00000 -0.00000 -0.00000 3.28399 R2 3.24078 -0.00000 0.00000 -0.00000 -0.00000 3.24078 R3 2.56040 -0.00000 0.00000 -0.00000 -0.00000 2.56039 R4 2.54003 0.00000 0.00000 -0.00000 -0.00000 2.54003 R5 2.65202 -0.00000 0.00000 -0.00000 -0.00000 2.65202 R6 1.84701 -0.00000 0.00000 -0.00000 -0.00000 1.84701 R7 2.55187 -0.00000 0.00000 -0.00000 -0.00000 2.55187 R8 2.54375 0.00000 0.00000 0.00000 0.00000 2.54375 R9 2.73198 -0.00000 0.00000 0.00000 0.00000 2.73198 R10 2.49770 -0.00000 0.00000 0.00000 0.00000 2.49770 R11 2.56659 -0.00000 0.00000 -0.00000 -0.00000 2.56659 R12 2.49785 0.00000 0.00000 0.00000 0.00000 2.49786 R13 2.46561 0.00000 0.00000 0.00000 0.00000 2.46561 R14 2.60519 -0.00000 0.00000 0.00000 0.00000 2.60519 R15 2.19787 -0.00000 0.00000 0.00000 0.00000 2.19787 R16 2.04441 -0.00000 0.00000 -0.00000 -0.00000 2.04441 R17 2.04293 0.00000 0.00000 -0.00000 -0.00000 2.04293 R18 2.93706 0.00000 0.00000 0.00000 0.00000 2.93706 R19 2.06209 -0.00000 0.00000 -0.00000 -0.00000 2.06209 R20 2.06233 -0.00000 0.00000 -0.00000 -0.00000 2.06233 R21 2.95973 0.00000 0.00000 -0.00000 -0.00000 2.95973 R22 2.88182 0.00000 0.00000 0.00000 0.00000 2.88182 R23 2.89967 -0.00000 0.00000 0.00000 0.00000 2.89967 R24 2.84265 0.00000 0.00000 0.00000 0.00000 2.84265 R25 2.06638 -0.00000 0.00000 -0.00000 -0.00000 2.06638 R26 2.06435 0.00000 0.00000 0.00000 0.00000 2.06435 R27 2.06555 -0.00000 0.00000 -0.00000 -0.00000 2.06555 R28 2.06492 0.00000 0.00000 -0.00000 -0.00000 2.06492 R29 2.59246 0.00000 0.00000 0.00000 0.00000 2.59246 R30 2.04197 -0.00000 0.00000 -0.00000 -0.00000 2.04197 R31 2.77702 0.00000 0.00000 0.00000 0.00000 2.77702 R32 2.70086 0.00000 0.00000 0.00000 0.00000 2.70086 R33 2.65142 0.00000 0.00000 0.00000 0.00000 2.65142 R34 2.65026 0.00000 0.00000 -0.00000 -0.00000 2.65026 R35 2.61765 0.00000 0.00000 -0.00000 -0.00000 2.61765 R36 2.05050 -0.00000 0.00000 -0.00000 -0.00000 2.05050 R37 2.65080 0.00000 0.00000 0.00000 0.00000 2.65080 R38 2.04971 0.00000 0.00000 -0.00000 -0.00000 2.04971 R39 2.64891 0.00000 0.00000 -0.00000 -0.00000 2.64891 R40 2.61958 0.00000 0.00000 0.00000 0.00000 2.61958 R41 2.04993 0.00000 0.00000 0.00000 0.00000 2.04993 R42 2.04882 -0.00000 0.00000 -0.00000 -0.00000 2.04882 R43 2.63789 -0.00000 0.00000 -0.00000 -0.00000 2.63789 R44 2.63943 0.00000 0.00000 -0.00000 -0.00000 2.63943 R45 2.62049 0.00000 0.00000 0.00000 0.00000 2.62049 R46 2.04610 0.00000 0.00000 0.00000 0.00000 2.04610 R47 2.61997 -0.00000 0.00000 -0.00000 -0.00000 2.61997 R48 2.62934 -0.00000 0.00000 0.00000 0.00000 2.62934 R49 2.04877 0.00000 0.00000 0.00000 0.00000 2.04877 R50 2.61846 -0.00000 0.00000 -0.00000 -0.00000 2.61846 R51 2.04931 -0.00000 0.00000 -0.00000 -0.00000 2.04931 A1 1.56409 0.00000 0.00000 0.00000 0.00000 1.56409 A2 1.85758 -0.00000 0.00000 -0.00000 -0.00000 1.85758 A3 1.91338 -0.00000 0.00000 0.00000 0.00000 1.91338 A4 2.11061 -0.00000 0.00000 -0.00000 -0.00000 2.11061 A5 2.25878 0.00000 0.00000 0.00000 0.00000 2.25878 A6 1.78733 0.00000 0.00000 0.00000 0.00000 1.78734 A7 1.78476 -0.00000 0.00000 0.00000 0.00000 1.78476 A8 1.96107 -0.00000 0.00000 0.00000 0.00000 1.96107 A9 2.01072 0.00000 0.00000 -0.00000 -0.00000 2.01072 A10 2.12132 -0.00000 0.00000 -0.00000 -0.00000 2.12132 A11 2.15113 -0.00000 0.00000 0.00000 0.00000 2.15113 A12 1.92858 -0.00000 0.00000 -0.00000 -0.00000 1.92858 A13 2.14607 0.00000 0.00000 0.00000 0.00000 2.14607 A14 2.20848 -0.00000 0.00000 0.00000 0.00000 2.20848 A15 1.96939 -0.00000 0.00000 -0.00000 -0.00000 1.96939 A16 1.89858 0.00000 0.00000 0.00000 0.00000 1.89858 A17 1.85784 0.00000 0.00000 -0.00000 -0.00000 1.85784 A18 1.92835 0.00000 0.00000 0.00000 0.00000 1.92835 A19 1.91199 0.00000 0.00000 -0.00000 -0.00000 1.91199 A20 1.89515 -0.00000 0.00000 0.00000 0.00000 1.89515 A21 1.91794 -0.00000 0.00000 -0.00000 -0.00000 1.91794 A22 1.92584 -0.00000 0.00000 0.00000 0.00000 1.92584 A23 1.87165 0.00000 0.00000 -0.00000 -0.00000 1.87165 A24 1.90699 0.00000 0.00000 0.00000 0.00000 1.90700 A25 1.91502 -0.00000 0.00000 0.00000 0.00000 1.91502 A26 1.92623 -0.00000 0.00000 -0.00000 -0.00000 1.92623 A27 1.94689 -0.00000 0.00000 0.00000 0.00000 1.94689 A28 1.92833 0.00000 0.00000 0.00000 0.00000 1.92833 A29 1.88421 0.00000 0.00000 -0.00000 -0.00000 1.88421 A30 1.91082 -0.00000 0.00000 -0.00000 -0.00000 1.91082 A31 1.90224 0.00000 0.00000 -0.00000 -0.00000 1.90224 A32 1.89015 0.00000 0.00000 -0.00000 -0.00000 1.89015 A33 1.92431 -0.00000 0.00000 -0.00000 -0.00000 1.92431 A34 1.92629 0.00000 0.00000 -0.00000 -0.00000 1.92629 A35 1.93095 0.00000 0.00000 0.00000 0.00000 1.93096 A36 1.89643 -0.00000 0.00000 -0.00000 -0.00000 1.89643 A37 1.89567 -0.00000 0.00000 0.00000 0.00000 1.89567 A38 1.88930 -0.00000 0.00000 -0.00000 -0.00000 1.88930 A39 1.98177 -0.00000 0.00000 -0.00000 -0.00000 1.98177 A40 2.14274 0.00000 0.00000 -0.00000 -0.00000 2.14274 A41 2.15838 -0.00000 0.00000 0.00000 0.00000 2.15838 A42 1.92822 -0.00000 0.00000 0.00000 0.00000 1.92822 A43 2.10590 -0.00000 0.00000 -0.00000 -0.00000 2.10590 A44 2.24879 0.00000 0.00000 0.00000 0.00000 2.24880 A45 1.98955 0.00000 0.00000 -0.00000 -0.00000 1.98955 A46 2.08860 -0.00000 0.00000 0.00000 0.00000 2.08861 A47 2.20493 0.00000 0.00000 0.00000 0.00000 2.20493 A48 2.11548 0.00000 0.00000 0.00000 0.00000 2.11548 A49 2.09345 -0.00000 0.00000 0.00000 0.00000 2.09345 A50 2.07426 0.00000 0.00000 -0.00000 -0.00000 2.07426 A51 2.10897 0.00000 0.00000 0.00000 0.00000 2.10897 A52 2.09847 0.00000 0.00000 0.00000 0.00000 2.09847 A53 2.07560 -0.00000 0.00000 -0.00000 -0.00000 2.07560 A54 2.09063 -0.00000 0.00000 0.00000 0.00000 2.09063 A55 2.09951 0.00000 0.00000 0.00000 0.00000 2.09951 A56 2.09301 -0.00000 0.00000 -0.00000 -0.00000 2.09301 A57 2.09417 0.00000 0.00000 -0.00000 -0.00000 2.09417 A58 2.09597 0.00000 0.00000 0.00000 0.00000 2.09597 A59 2.09304 -0.00000 0.00000 -0.00000 -0.00000 2.09304 A60 2.09057 -0.00000 0.00000 0.00000 0.00000 2.09057 A61 2.09303 -0.00000 0.00000 0.00000 0.00000 2.09303 A62 2.09958 0.00000 0.00000 -0.00000 -0.00000 2.09958 A63 2.10886 0.00000 0.00000 0.00000 0.00000 2.10886 A64 2.08274 0.00000 0.00000 0.00000 0.00000 2.08274 A65 2.09156 -0.00000 0.00000 -0.00000 -0.00000 2.09156 A66 2.09976 -0.00000 0.00000 -0.00000 -0.00000 2.09976 A67 2.14152 0.00000 0.00000 -0.00000 -0.00000 2.14152 A68 2.04182 -0.00000 0.00000 0.00000 0.00000 2.04182 A69 2.09510 0.00000 0.00000 0.00000 0.00000 2.09510 A70 2.08655 -0.00000 0.00000 -0.00000 -0.00000 2.08655 A71 2.10154 0.00000 0.00000 -0.00000 -0.00000 2.10154 A72 2.07013 -0.00000 0.00000 -0.00000 -0.00000 2.07013 A73 2.07623 0.00000 0.00000 0.00000 0.00000 2.07623 A74 2.13682 -0.00000 0.00000 -0.00000 -0.00000 2.13682 A75 2.06226 0.00000 0.00000 0.00000 0.00000 2.06226 A76 2.10090 -0.00000 0.00000 0.00000 0.00000 2.10090 A77 2.12003 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-0.00285 D11 -3.13384 -0.00000 0.00000 -0.00000 -0.00000 -3.13384 D12 -3.11304 0.00000 0.00000 0.00000 0.00000 -3.11304 D13 0.03915 0.00000 0.00000 0.00000 0.00000 0.03915 D14 -1.56341 -0.00000 0.00000 -0.00002 -0.00002 -1.56343 D15 2.57341 -0.00000 0.00000 -0.00002 -0.00002 2.57339 D16 0.53432 -0.00000 0.00000 -0.00002 -0.00002 0.53430 D17 1.54370 -0.00000 0.00000 -0.00002 -0.00002 1.54368 D18 -0.60267 -0.00000 0.00000 -0.00002 -0.00002 -0.60269 D19 -2.64175 -0.00000 0.00000 -0.00002 -0.00002 -2.64178 D20 -0.00034 -0.00000 0.00000 -0.00000 -0.00000 -0.00034 D21 3.13367 0.00000 0.00000 -0.00000 -0.00000 3.13367 D22 -0.00129 0.00000 0.00000 0.00000 0.00000 -0.00129 D23 -3.13516 0.00000 0.00000 -0.00000 -0.00000 -3.13516 D24 0.00243 -0.00000 0.00000 0.00000 0.00000 0.00243 D25 3.13295 0.00000 0.00000 -0.00000 -0.00000 3.13295 D26 -0.00822 0.00000 0.00000 0.00000 0.00000 -0.00822 D27 -3.12400 0.00000 0.00000 0.00000 0.00000 -3.12400 D28 0.01375 -0.00000 0.00000 -0.00000 -0.00000 0.01375 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0.01275 -0.00000 0.00000 0.00000 0.00000 0.01275 D103 0.00008 -0.00000 0.00000 0.00000 0.00000 0.00008 D104 3.14111 0.00000 0.00000 0.00000 0.00000 3.14111 D105 -0.01083 0.00000 0.00000 -0.00000 -0.00000 -0.01083 D106 3.12856 0.00000 0.00000 -0.00000 -0.00000 3.12856 D107 -3.13885 0.00000 0.00000 -0.00000 -0.00000 -3.13886 D108 0.00054 -0.00000 0.00000 -0.00000 -0.00000 0.00054 D109 3.14109 0.00000 0.00000 0.00000 0.00000 3.14109 D110 -0.00063 0.00000 0.00000 -0.00000 -0.00000 -0.00063 D111 0.00006 -0.00000 0.00000 0.00000 0.00000 0.00006 D112 3.14153 -0.00000 0.00000 -0.00000 -0.00000 3.14153 D113 -3.14116 -0.00000 0.00000 -0.00000 -0.00000 -3.14116 D114 0.00016 -0.00000 0.00000 -0.00000 -0.00000 0.00016 D115 0.00055 -0.00000 0.00000 0.00000 0.00000 0.00055 D116 -3.14131 -0.00000 0.00000 -0.00000 -0.00000 -3.14131 D117 0.00006 -0.00000 0.00000 -0.00000 -0.00000 0.00006 D118 -3.14080 -0.00000 0.00000 -0.00000 -0.00000 -3.14080 D119 -3.14126 -0.00000 0.00000 0.00000 0.00000 -3.14126 D120 0.00106 -0.00000 0.00000 0.00000 0.00000 0.00106 D121 3.13882 0.00000 0.00000 0.00000 0.00000 3.13882 D122 -0.00061 0.00000 0.00000 0.00000 0.00000 -0.00061 D123 -0.00349 -0.00000 0.00000 0.00000 0.00000 -0.00349 D124 3.14026 0.00000 0.00000 0.00000 0.00000 3.14026 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000144 0.000006 NO RMS Displacement 0.000024 0.000004 NO Predicted change in Energy=-1.238990D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965005 7.977806 6.696180 2 9 0 -2.000555 10.814038 2.790447 3 9 0 2.384584 9.355867 -0.047436 4 8 0 1.084285 8.430112 4.473324 5 7 0 1.112237 11.209731 5.093613 6 7 0 2.117104 10.937283 5.953598 7 7 0 2.694614 12.634657 4.573016 8 7 0 -0.488044 7.380434 6.491701 9 7 0 3.764726 4.202468 11.976112 10 6 0 3.038856 11.816496 5.601009 11 6 0 1.474434 12.219234 4.280167 12 6 0 -0.110568 10.438705 5.111381 13 6 0 -0.054000 9.196429 4.179093 14 6 0 -1.351653 8.342121 4.377334 15 6 0 -1.365910 7.116382 3.454371 16 6 0 -1.473551 7.894175 5.808174 17 6 0 -2.183211 7.277919 8.052647 18 6 0 -0.863214 7.031637 7.771604 19 6 0 2.980870 4.684905 11.265098 20 6 0 0.124511 6.436285 8.682370 21 6 0 -0.109851 6.366544 10.063972 22 6 0 0.820452 5.791083 10.913777 23 6 0 2.016714 5.277022 10.391876 24 6 0 2.266438 5.348611 9.014414 25 6 0 1.326455 5.923456 8.173225 26 6 0 0.067771 9.647530 2.727444 27 6 0 1.184452 9.289980 1.969982 28 6 0 1.297007 9.716443 0.655296 29 6 0 0.330561 10.498854 0.042111 30 6 0 -0.788114 10.862854 0.785095 31 6 0 -0.898401 10.436320 2.098820 32 1 0 3.991812 11.872388 6.110089 33 1 0 0.826404 12.616655 3.511516 34 1 0 0.907645 7.989450 5.327673 35 1 0 -2.211413 8.975234 4.141370 36 1 0 -2.733405 7.070021 8.959112 37 1 0 -1.019851 6.780920 10.485375 38 1 0 0.631552 5.744481 11.980847 39 1 0 3.191784 4.951560 8.610892 40 1 0 1.515279 5.972393 7.106726 41 1 0 1.959302 8.679497 2.416374 42 1 0 0.452547 10.813413 -0.988220 43 1 0 -1.576571 11.472910 0.358251 44 1 0 -0.940308 11.089431 4.830616 45 1 0 -0.256497 10.114581 6.143205 46 1 0 -0.483929 6.497378 3.634079 47 1 0 -2.259256 6.513446 3.636413 48 1 0 -1.368449 7.423871 2.405822 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.922309 0.000000 3 F 8.717426 5.423033 0.000000 4 O 4.641381 4.246342 4.794275 0.000000 5 N 5.444030 3.892381 5.611245 2.848126 0.000000 6 N 5.927712 5.193827 6.211669 3.089309 1.350393 7 N 7.630556 5.341987 5.674079 4.503476 2.192111 8 N 2.556170 5.270352 7.410441 2.765481 4.379391 9 N 9.349874 12.701487 13.154012 9.019399 10.173801 10 C 7.209805 5.856607 6.195781 4.069351 2.082660 11 C 6.598140 4.033534 5.268339 3.814049 1.346097 12 C 4.088450 3.016565 5.831956 2.422651 1.445700 13 C 4.036672 2.886880 4.882178 1.403391 2.499969 14 C 2.848276 3.008265 5.879263 2.439416 3.847987 15 C 3.715977 3.810018 5.598585 2.961015 5.058047 16 C 1.737810 4.232022 7.163094 2.934549 4.264952 17 C 1.714949 6.342575 9.528587 4.981529 5.922416 18 C 2.543481 6.357045 8.779956 4.077638 5.341396 19 C 8.189727 11.584497 12.253443 7.984472 9.173460 20 C 3.983259 7.641688 9.478470 4.755268 6.053145 21 C 4.700010 8.732648 10.835074 6.077797 7.046590 22 C 6.074502 9.958748 11.631956 6.965164 7.957462 23 C 6.765348 10.226374 11.213899 6.770573 8.005417 24 C 6.297212 9.317505 9.909045 5.613789 7.145459 25 C 4.981832 7.997568 8.971084 4.475627 6.121650 26 C 5.266553 2.375434 3.626658 2.358708 3.021612 27 C 6.424698 3.624940 2.348326 2.648797 3.667115 28 C 7.594727 4.078909 1.344125 4.034506 4.686439 29 C 7.841752 3.617567 2.352329 4.948075 5.160818 30 C 6.928440 2.343892 3.609727 4.798660 4.721757 31 C 5.608106 1.354903 4.068389 3.687029 3.689121 32 H 7.994284 6.931710 6.843331 4.793952 3.124786 33 H 6.784968 3.429441 5.072160 4.303338 2.136391 34 H 4.107355 4.782619 5.739359 0.977393 3.235252 35 H 2.844260 2.291431 6.230102 3.356930 4.116600 36 H 2.449199 7.253080 10.608337 6.045403 6.846039 37 H 4.424270 8.742983 11.364887 6.579664 7.295976 38 H 6.771312 10.820899 12.680490 7.986268 8.805340 39 H 7.122523 9.757387 9.747621 5.801839 7.473986 40 H 4.925767 7.377865 7.961509 3.627802 5.625370 41 H 6.561853 4.514052 2.590116 2.249198 3.779843 42 H 8.875265 4.505112 2.596591 5.992302 6.130331 43 H 7.369725 2.555279 4.509679 5.768241 5.451845 44 H 4.154749 2.315655 6.152686 3.361341 2.072820 45 H 3.493938 3.843432 6.773109 2.724635 2.043143 46 H 4.209972 4.652465 5.472922 2.626611 5.185003 47 H 3.464766 4.390635 6.573838 3.943766 5.962004 48 H 4.611182 3.469975 4.882248 3.361992 5.264101 6 7 8 9 10 6 N 0.000000 7 N 2.262875 0.000000 8 N 4.441568 6.435645 0.000000 9 N 9.183848 11.271769 7.633104 0.000000 10 C 1.321727 1.358182 5.736811 9.957020 0.000000 11 C 2.203814 1.321808 5.670643 11.346433 2.086681 12 C 2.433194 3.602928 3.376506 10.051522 3.472307 13 C 3.300475 4.419442 2.972270 10.015779 4.295620 14 C 4.609962 5.902240 2.478147 10.052636 5.731076 15 C 5.742544 6.941944 3.172656 10.365056 6.789778 16 C 4.708976 6.432059 1.304747 8.894476 5.982419 17 C 6.024090 8.037142 2.306654 7.760794 7.340245 18 C 5.238464 7.367696 1.378609 6.862938 6.544655 19 C 8.249263 10.395406 6.487261 1.163064 9.107407 20 C 5.628108 7.868420 2.462858 5.393500 6.850902 21 C 6.538054 8.792318 3.732576 4.832375 7.715852 22 C 7.264162 9.515894 4.877802 3.510128 8.333812 23 C 7.193535 9.404971 5.090139 2.592299 8.170796 24 C 6.373707 8.543759 4.252006 3.511434 7.354012 25 C 5.539885 7.737802 2.871013 4.834140 6.654061 26 C 4.033770 4.385131 4.429253 11.351389 4.667883 27 C 4.410515 4.499249 5.185513 11.517952 4.796504 28 C 5.498638 5.081124 6.535057 12.831775 5.648393 29 C 6.191094 5.538909 7.210539 13.923303 6.322372 30 C 5.929524 5.442153 6.691983 13.795939 6.224802 31 C 4.919710 4.885089 5.366958 12.576429 5.447220 32 H 2.100819 2.150900 6.355501 9.658647 1.081856 33 H 3.232641 2.148794 6.166627 12.291528 3.146614 34 H 3.247198 5.033957 1.916718 8.167367 4.388970 35 H 5.086243 6.135699 3.322264 10.948822 6.145620 36 H 6.893204 8.925604 3.350541 7.716919 8.192977 37 H 6.903104 9.111503 4.073287 5.635857 8.104762 38 H 8.093193 10.325053 5.836142 3.492077 9.130543 39 H 6.636642 8.693768 4.891986 3.494869 7.497341 40 H 5.132449 7.224700 2.524706 5.648324 6.224308 41 H 4.199340 4.564546 4.928017 10.709432 4.598706 42 H 7.139673 6.266669 8.283675 14.924779 7.149343 43 H 6.725924 6.112032 7.453353 14.709299 6.993335 44 H 3.260676 3.958123 4.089059 10.982974 4.117751 45 H 2.519281 4.186327 2.765976 9.227466 3.748313 46 H 5.644315 6.975022 2.990954 9.638837 6.676214 47 H 6.640196 7.930150 3.470090 10.544171 7.749320 48 H 6.089323 6.953956 4.179881 11.327726 6.994906 11 12 13 14 15 11 C 0.000000 12 C 2.524566 0.000000 13 C 3.388758 1.554224 0.000000 14 C 4.798773 2.544560 1.566220 0.000000 15 C 5.898186 3.919107 2.563772 1.534438 0.000000 16 C 5.452665 2.969491 2.522875 1.504267 2.481317 17 C 7.212945 4.789307 4.818573 3.915603 4.673138 18 C 6.675769 4.387639 4.271684 3.671105 4.347227 19 C 10.383868 8.973931 8.931727 8.921170 9.263586 20 C 7.392171 5.369040 5.284862 4.934026 5.478673 21 C 8.379519 6.411759 6.530174 6.146774 6.769547 22 C 9.260324 7.492329 7.597172 7.345130 7.885387 23 C 9.265062 7.684525 7.632056 7.544233 7.934378 24 C 8.381278 6.840532 6.600793 6.599560 6.872630 25 C 7.403690 5.641578 5.345194 5.237461 5.562327 26 C 3.317124 2.518118 1.524993 2.537911 2.998429 27 C 3.741868 3.586786 2.534302 3.622928 3.665008 28 C 4.408530 4.728597 3.809564 4.770506 4.656851 29 C 4.714793 5.088783 4.354173 5.125963 5.095356 30 C 4.378861 4.399513 3.851638 4.424460 4.636263 31 C 3.683396 3.113874 2.564737 3.127736 3.616362 32 H 3.131471 4.458967 5.220929 6.634595 7.640525 33 H 1.081069 2.860236 3.594261 4.874958 5.921360 34 H 4.394269 2.661276 1.923745 2.476277 3.072549 35 H 4.912054 2.737923 2.169051 1.093480 2.154570 36 H 8.130980 5.747377 5.877874 4.951785 5.672245 37 H 8.619822 6.563993 6.821785 6.313130 7.047504 38 H 10.096205 8.353206 8.558814 8.276125 8.864127 39 H 8.632702 7.298004 6.942252 7.075431 7.214480 40 H 6.856685 5.154874 4.629048 4.613512 4.790580 41 H 4.029710 3.826518 2.725396 3.862850 3.818089 42 H 5.547656 6.136989 5.438046 6.176697 6.058996 43 H 5.024645 5.080452 4.701003 5.099555 5.348802 44 H 2.722210 1.091211 2.189402 2.814673 4.226146 45 H 3.301000 1.091335 2.177555 2.731169 4.177299 46 H 6.082126 4.225622 2.786890 2.169896 1.092406 47 H 6.849152 4.711693 3.515118 2.171809 1.093040 48 H 5.881383 4.241643 2.830941 2.174930 1.092708 16 17 18 19 20 16 C 0.000000 17 C 2.433321 0.000000 18 C 2.229695 1.371871 0.000000 19 C 7.740756 6.611451 5.699880 0.000000 20 C 3.597256 2.535839 1.469538 4.230437 0.000000 21 C 4.722833 3.029002 2.502970 3.717952 1.403073 22 C 5.979351 4.406669 3.774515 2.452440 2.424829 23 C 6.327856 5.207201 4.270654 1.429236 2.801202 24 C 5.545033 4.944350 3.764556 2.452855 2.425106 25 C 4.161398 3.763889 2.486768 3.718975 1.402459 26 C 3.865336 6.248181 5.757879 10.295888 6.765830 27 C 4.872881 7.237980 6.553767 10.527725 7.370427 28 C 6.127708 8.531068 7.906742 11.862532 8.750320 29 C 6.579260 8.992339 8.555218 12.914394 9.549922 30 C 5.874878 8.222856 7.968385 12.735884 9.099140 31 C 4.533498 6.861071 6.616160 11.495571 7.771085 32 H 6.766648 7.938110 7.054416 8.902586 7.150095 33 H 5.732909 7.627696 7.224651 11.299222 8.088718 34 H 2.431060 4.181524 3.166408 7.104315 3.778837 35 H 2.119283 4.263773 4.332874 9.803785 5.702936 36 H 3.492116 1.080562 2.215686 6.607517 2.940390 37 H 4.829223 2.742002 2.729826 4.583341 2.163138 38 H 6.866916 5.070017 4.648529 2.674751 3.408171 39 H 6.187048 5.883379 4.634019 2.675892 3.408471 40 H 3.783199 4.034600 2.687246 4.593216 2.152228 41 H 4.889327 7.133892 6.273797 9.762186 6.903706 42 H 7.643479 10.059036 9.631592 13.931791 10.620130 43 H 6.520707 8.784629 8.671308 13.631089 9.876854 44 H 3.383730 5.143337 5.012090 9.889193 6.133646 45 H 2.554147 3.924901 3.538973 8.136075 4.485799 46 H 2.767143 4.797973 4.189081 8.574516 5.085191 47 H 2.690778 4.482558 4.395140 9.433944 5.581216 48 H 3.436310 5.707168 5.403769 10.242327 6.526814 21 22 23 24 25 21 C 0.000000 22 C 1.385203 0.000000 23 C 2.411816 1.402741 0.000000 24 C 2.790074 2.427806 1.401745 0.000000 25 C 2.415414 2.790016 2.411793 1.386223 0.000000 26 C 8.038723 9.080460 9.035665 7.927221 6.716364 27 C 8.702549 9.610736 9.366151 8.144268 7.059311 28 C 10.085844 10.994180 10.725084 9.481171 8.420622 29 C 10.849316 11.857328 11.714448 10.524963 9.383022 30 C 10.333169 11.441177 11.461187 10.366236 9.135289 31 C 8.979339 10.111189 10.192695 9.150214 7.887606 32 H 7.922825 8.373483 8.107624 7.346542 6.837430 33 H 9.103578 10.068860 10.130469 9.229303 8.171933 34 H 5.108977 6.003747 5.850936 4.734174 3.541313 35 H 6.804339 8.074436 8.403728 7.546529 6.171362 36 H 2.932342 4.252798 5.275536 5.288170 4.291234 37 H 1.085076 2.133078 3.389864 3.874911 3.403885 38 H 2.147335 1.084662 2.159171 3.410175 3.874649 39 H 3.874843 3.410468 2.158384 1.084778 2.148391 40 H 3.397309 3.874183 3.395171 2.143039 1.084191 41 H 8.253296 9.046866 8.671146 7.397517 6.413860 42 H 11.926520 12.923493 12.751659 11.541531 10.421491 43 H 11.064686 12.224893 12.327788 11.278516 10.014880 44 H 7.098122 8.256974 8.570630 7.793869 6.557328 45 H 5.426021 6.527696 6.827933 6.109297 4.918562 46 H 6.442094 7.429284 7.308235 6.150787 4.920439 47 H 6.779014 7.935139 8.090051 7.124720 5.812751 48 H 7.832577 8.935468 8.935622 7.822569 6.540389 26 27 28 29 30 26 C 0.000000 27 C 1.395910 0.000000 28 C 2.410304 1.386701 0.000000 29 C 2.829280 2.430473 1.386428 0.000000 30 C 2.445868 2.787276 2.383030 1.391386 0.000000 31 C 1.396727 2.380961 2.724299 2.396730 1.385629 32 H 5.638296 5.629440 6.454832 7.218845 7.226508 33 H 3.163225 3.683923 4.097645 4.094840 3.621582 34 H 3.196218 3.611383 4.996521 5.879397 5.636228 35 H 2.765113 4.043005 5.001111 5.058357 4.105298 36 H 7.302317 8.314190 9.602142 10.032831 9.218692 37 H 8.341815 9.146926 10.517395 11.167293 10.526695 38 H 10.058683 10.634551 12.020292 12.854108 12.391854 39 H 8.150248 8.182478 9.464977 10.601088 10.584236 40 H 5.897459 6.123885 7.462339 8.473559 8.317767 41 H 2.147496 1.082750 2.148322 3.405875 3.869937 42 H 3.913246 3.406977 2.148860 1.084163 2.164793 43 H 3.413056 3.871190 3.380956 2.164689 1.084449 44 H 2.742013 3.991974 4.931934 4.989356 4.054718 45 H 3.462761 4.491335 5.717433 6.141307 5.436163 46 H 3.324126 3.653948 4.733631 5.438515 5.221744 47 H 4.007962 4.727077 5.638550 5.958996 5.404777 48 H 2.666613 3.192119 3.927452 4.234299 3.845796 31 32 33 34 35 31 C 0.000000 32 H 6.485889 0.000000 33 H 3.118416 4.162490 0.000000 34 H 4.435591 5.020107 4.971524 0.000000 35 H 2.833864 7.123859 4.783826 3.479598 0.000000 36 H 7.858932 8.741179 8.550654 5.223977 5.207010 37 H 9.149372 8.377527 9.278964 5.637169 6.817714 38 H 11.045748 9.127343 10.908451 7.027150 8.943020 39 H 9.445596 7.402156 9.505384 5.022508 8.084621 40 H 7.129630 6.475836 7.585928 2.757312 5.630153 41 H 3.369531 5.288590 4.240755 3.171405 4.523045 42 H 3.390734 8.002113 4.862003 6.933425 6.065334 43 H 2.136356 8.015617 4.126200 6.557514 4.577489 44 H 2.809096 5.155180 2.682109 3.643059 2.561367 45 H 4.107628 4.597730 3.789305 2.556659 3.021117 46 H 4.247832 7.419812 6.259196 2.651606 3.062893 47 H 4.427760 8.597278 6.840033 3.881778 2.513497 48 H 3.064318 7.889442 5.744992 3.746691 2.475770 36 37 38 39 40 36 H 0.000000 37 H 2.312860 0.000000 38 H 4.712841 2.457188 0.000000 39 H 6.302142 4.959649 4.305822 0.000000 40 H 4.763133 4.300683 4.958828 2.472909 0.000000 41 H 8.210928 8.808447 10.092392 7.334069 5.433689 42 H 11.095616 12.250401 13.925617 11.576168 9.491734 43 H 9.731317 11.175122 13.144408 11.548649 9.238893 44 H 6.034512 7.109564 9.064493 8.308918 6.115118 45 H 4.830502 5.527246 7.346051 6.681086 4.607091 46 H 5.808962 6.878071 8.454565 6.377231 4.041252 47 H 5.372683 6.965339 8.864403 7.543126 5.155863 48 H 6.703277 8.112588 9.924790 8.087703 5.702734 41 42 43 44 45 41 H 0.000000 42 H 4.291289 0.000000 43 H 4.953930 2.522942 0.000000 44 H 4.477062 5.989581 4.533645 0.000000 45 H 4.567111 7.200579 6.087146 1.772236 0.000000 46 H 3.494828 6.393027 6.056471 4.767278 4.408128 47 H 4.896580 6.872468 5.984037 4.909723 4.823196 48 H 3.556773 5.130744 4.542090 4.415797 4.737551 46 47 48 46 H 0.000000 47 H 1.775401 0.000000 48 H 1.774650 1.771091 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2295882 0.0722157 0.0655256 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2350681869 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-53453.chk" B after Tr= -0.000023 -0.000005 0.000009 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40649283. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 127. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2367 1274. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 2025. Iteration 1 A^-1*A deviation from orthogonality is 2.42D-15 for 1280 221. Error on total polarization charges = 0.00935 SCF Done: E(RAPF) = -1794.20712089 A.U. after 4 cycles NFock= 4 Conv=0.32D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000090 0.000000228 0.000000056 2 9 0.000000250 0.000000797 0.000000474 3 9 -0.000000038 0.000000714 0.000000079 4 8 0.000000002 0.000000051 -0.000000253 5 7 0.000000238 0.000000030 0.000000352 6 7 0.000000526 -0.000000385 0.000000507 7 7 0.000000390 -0.000000188 0.000000656 8 7 -0.000000221 -0.000000002 -0.000000271 9 7 -0.000000498 -0.000001625 -0.000000917 10 6 0.000000489 -0.000000469 0.000000482 11 6 0.000000571 0.000000091 0.000000708 12 6 0.000000326 0.000000001 0.000000302 13 6 0.000000132 0.000000469 0.000000142 14 6 -0.000000028 0.000000307 0.000000023 15 6 -0.000000250 0.000000607 -0.000000163 16 6 0.000000020 0.000000147 -0.000000100 17 6 -0.000000132 -0.000000036 -0.000000246 18 6 -0.000000164 -0.000000328 -0.000000046 19 6 -0.000000370 -0.000001420 -0.000000740 20 6 -0.000000193 -0.000000535 -0.000000350 21 6 -0.000000178 -0.000000742 -0.000000473 22 6 -0.000000105 -0.000001089 -0.000000579 23 6 -0.000000406 -0.000001093 -0.000000587 24 6 -0.000000454 -0.000000879 -0.000000611 25 6 -0.000000268 -0.000000668 -0.000000434 26 6 0.000000139 0.000000516 0.000000211 27 6 0.000000068 0.000000482 0.000000082 28 6 -0.000000015 0.000000713 0.000000237 29 6 0.000000203 0.000000984 0.000000325 30 6 0.000000230 0.000000986 0.000000437 31 6 0.000000087 0.000000813 0.000000354 32 1 0.000000489 -0.000000625 0.000000498 33 1 0.000000540 0.000000279 0.000000737 34 1 -0.000000117 -0.000000134 0.000000107 35 1 0.000000019 0.000000650 0.000000130 36 1 -0.000000079 -0.000000221 -0.000000152 37 1 -0.000000125 -0.000000675 -0.000000263 38 1 -0.000000213 -0.000001199 -0.000000501 39 1 -0.000000431 -0.000000987 -0.000000699 40 1 -0.000000329 -0.000000476 -0.000000512 41 1 -0.000000078 0.000000336 -0.000000011 42 1 0.000000159 0.000001127 0.000000420 43 1 0.000000266 0.000001185 0.000000584 44 1 0.000000330 0.000000307 0.000000430 45 1 0.000000212 -0.000000001 0.000000366 46 1 -0.000000332 0.000000465 -0.000000344 47 1 -0.000000339 0.000000686 -0.000000294 48 1 -0.000000231 0.000000803 -0.000000156 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001625 RMS 0.000000499 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000231 RMS 0.000000042 Search for a local minimum. Step number 104 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 104 DE= -2.32D-11 DEPred=-1.24D-11 R= 1.87D+00 Trust test= 1.87D+00 RLast= 8.60D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 -1 -1 0 0 -1 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 -1 0 ITU= 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 0 -1 -1 0 0 0 -1 ITU= 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 0 0 -1 0 ITU= 0 -1 0 0 0 0 0 0 0 0 0 1 0 0 1 1 -1 1 -1 1 Eigenvalues --- 0.00213 0.00263 0.00300 0.00393 0.00488 Eigenvalues --- 0.00816 0.00946 0.01274 0.01455 0.01639 Eigenvalues --- 0.01795 0.01929 0.02047 0.02067 0.02072 Eigenvalues --- 0.02129 0.02142 0.02154 0.02175 0.02186 Eigenvalues --- 0.02195 0.02202 0.02213 0.02229 0.02234 Eigenvalues --- 0.02255 0.02265 0.02289 0.02300 0.02412 Eigenvalues --- 0.02475 0.02498 0.03120 0.04590 0.04694 Eigenvalues --- 0.04882 0.05097 0.05495 0.05560 0.05583 Eigenvalues --- 0.05800 0.06085 0.06151 0.06629 0.07301 Eigenvalues --- 0.07401 0.08470 0.08609 0.09902 0.12593 Eigenvalues --- 0.15104 0.15505 0.15783 0.15943 0.15957 Eigenvalues --- 0.15994 0.16001 0.16002 0.16010 0.16018 Eigenvalues --- 0.16024 0.16117 0.16185 0.16960 0.18574 Eigenvalues --- 0.19144 0.19310 0.20765 0.21995 0.22053 Eigenvalues --- 0.22257 0.22832 0.23017 0.23372 0.23754 Eigenvalues --- 0.23968 0.24510 0.24677 0.24850 0.24976 Eigenvalues --- 0.25082 0.25173 0.25810 0.26395 0.26570 Eigenvalues --- 0.27205 0.28494 0.29399 0.29938 0.31016 Eigenvalues --- 0.32185 0.33554 0.34447 0.34499 0.34530 Eigenvalues --- 0.34668 0.34686 0.34814 0.34992 0.35353 Eigenvalues --- 0.35415 0.35442 0.35466 0.35496 0.35573 Eigenvalues --- 0.35686 0.35980 0.36087 0.36500 0.37038 Eigenvalues --- 0.39517 0.40887 0.41215 0.42149 0.42337 Eigenvalues --- 0.42901 0.44138 0.45332 0.45641 0.46582 Eigenvalues --- 0.46767 0.46834 0.47156 0.47316 0.47545 Eigenvalues --- 0.47927 0.48421 0.49208 0.51314 0.51482 Eigenvalues --- 0.52554 0.53718 0.54070 0.56131 0.59224 Eigenvalues --- 0.64861 0.67578 1.26656 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 104 103 102 101 100 99 98 97 96 95 RFO step: Lambda=-3.06962650D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.13274507D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002582 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28399 0.00000 0.00000 0.00000 0.00000 3.28399 R2 3.24078 -0.00000 0.00000 0.00000 0.00000 3.24078 R3 2.56039 0.00000 0.00000 0.00000 0.00000 2.56040 R4 2.54003 -0.00000 0.00000 0.00000 0.00000 2.54003 R5 2.65202 0.00000 0.00000 0.00000 0.00000 2.65202 R6 1.84701 0.00000 0.00000 0.00000 0.00000 1.84701 R7 2.55187 0.00000 0.00000 0.00000 0.00000 2.55187 R8 2.54375 -0.00000 0.00000 -0.00000 -0.00000 2.54375 R9 2.73198 -0.00000 0.00000 -0.00000 -0.00000 2.73198 R10 2.49770 -0.00000 0.00000 -0.00000 -0.00000 2.49770 R11 2.56659 0.00000 0.00000 0.00000 0.00000 2.56659 R12 2.49786 -0.00000 0.00000 -0.00000 -0.00000 2.49785 R13 2.46561 -0.00000 0.00000 -0.00000 -0.00000 2.46561 R14 2.60519 0.00000 0.00000 -0.00000 -0.00000 2.60519 R15 2.19787 -0.00000 0.00000 -0.00000 -0.00000 2.19787 R16 2.04441 -0.00000 0.00000 -0.00000 -0.00000 2.04441 R17 2.04293 -0.00000 0.00000 0.00000 0.00000 2.04293 R18 2.93706 -0.00000 0.00000 -0.00000 -0.00000 2.93706 R19 2.06209 0.00000 0.00000 0.00000 0.00000 2.06209 R20 2.06233 0.00000 0.00000 0.00000 0.00000 2.06233 R21 2.95973 0.00000 0.00000 0.00000 0.00000 2.95973 R22 2.88182 0.00000 0.00000 -0.00000 -0.00000 2.88182 R23 2.89967 -0.00000 0.00000 -0.00000 -0.00000 2.89967 R24 2.84265 -0.00000 0.00000 -0.00000 -0.00000 2.84265 R25 2.06638 0.00000 0.00000 0.00000 0.00000 2.06638 R26 2.06435 -0.00000 0.00000 -0.00000 -0.00000 2.06435 R27 2.06555 0.00000 0.00000 0.00000 0.00000 2.06555 R28 2.06492 0.00000 0.00000 0.00000 0.00000 2.06492 R29 2.59246 -0.00000 0.00000 -0.00000 -0.00000 2.59246 R30 2.04197 0.00000 0.00000 0.00000 0.00000 2.04197 R31 2.77702 -0.00000 0.00000 -0.00000 -0.00000 2.77702 R32 2.70086 -0.00000 0.00000 0.00000 0.00000 2.70086 R33 2.65142 -0.00000 0.00000 -0.00000 -0.00000 2.65142 R34 2.65026 -0.00000 0.00000 0.00000 0.00000 2.65026 R35 2.61765 -0.00000 0.00000 0.00000 0.00000 2.61765 R36 2.05050 0.00000 0.00000 0.00000 0.00000 2.05050 R37 2.65080 -0.00000 0.00000 -0.00000 -0.00000 2.65080 R38 2.04971 0.00000 0.00000 0.00000 0.00000 2.04971 R39 2.64891 -0.00000 0.00000 0.00000 0.00000 2.64891 R40 2.61958 -0.00000 0.00000 -0.00000 -0.00000 2.61958 R41 2.04993 -0.00000 0.00000 -0.00000 -0.00000 2.04993 R42 2.04882 0.00000 0.00000 0.00000 0.00000 2.04882 R43 2.63789 0.00000 0.00000 0.00000 0.00000 2.63789 R44 2.63943 0.00000 0.00000 0.00000 0.00000 2.63943 R45 2.62049 -0.00000 0.00000 -0.00000 -0.00000 2.62049 R46 2.04610 -0.00000 0.00000 -0.00000 -0.00000 2.04610 R47 2.61997 -0.00000 0.00000 -0.00000 -0.00000 2.61997 R48 2.62934 0.00000 0.00000 -0.00000 -0.00000 2.62934 R49 2.04877 -0.00000 0.00000 -0.00000 -0.00000 2.04877 R50 2.61846 0.00000 0.00000 0.00000 0.00000 2.61846 R51 2.04931 0.00000 0.00000 0.00000 0.00000 2.04931 A1 1.56409 0.00000 0.00000 -0.00000 -0.00000 1.56409 A2 1.85758 -0.00000 0.00000 0.00000 0.00000 1.85758 A3 1.91338 -0.00000 0.00000 -0.00000 -0.00000 1.91338 A4 2.11061 0.00000 0.00000 0.00000 0.00000 2.11061 A5 2.25878 -0.00000 0.00000 -0.00000 -0.00000 2.25878 A6 1.78734 -0.00000 0.00000 -0.00000 -0.00000 1.78733 A7 1.78476 0.00000 0.00000 -0.00000 -0.00000 1.78476 A8 1.96107 0.00000 0.00000 -0.00000 -0.00000 1.96107 A9 2.01072 0.00000 0.00000 0.00000 0.00000 2.01072 A10 2.12132 0.00000 0.00000 0.00000 0.00000 2.12132 A11 2.15113 -0.00000 0.00000 -0.00000 -0.00000 2.15113 A12 1.92858 0.00000 0.00000 0.00000 0.00000 1.92858 A13 2.14607 -0.00000 0.00000 -0.00000 -0.00000 2.14607 A14 2.20848 -0.00000 0.00000 -0.00000 -0.00000 2.20848 A15 1.96939 0.00000 0.00000 0.00000 0.00000 1.96939 A16 1.89858 -0.00000 0.00000 -0.00000 -0.00000 1.89858 A17 1.85784 -0.00000 0.00000 0.00000 0.00000 1.85784 A18 1.92835 -0.00000 0.00000 -0.00000 -0.00000 1.92835 A19 1.91199 -0.00000 0.00000 0.00000 0.00000 1.91199 A20 1.89515 0.00000 0.00000 -0.00000 -0.00000 1.89515 A21 1.91794 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000152 0.000006 NO RMS Displacement 0.000026 0.000004 NO Predicted change in Energy=-1.346037D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965002 7.977807 6.696178 2 9 0 -2.000554 10.814031 2.790447 3 9 0 2.384595 9.355881 -0.047431 4 8 0 1.084289 8.430108 4.473324 5 7 0 1.112230 11.209734 5.093614 6 7 0 2.117112 10.937279 5.953580 7 7 0 2.694585 12.634687 4.573023 8 7 0 -0.488043 7.380427 6.491698 9 7 0 3.764718 4.202456 11.976112 10 6 0 3.038850 11.816508 5.600995 11 6 0 1.474405 12.219257 4.280183 12 6 0 -0.110569 10.438698 5.111384 13 6 0 -0.053996 9.196425 4.179093 14 6 0 -1.351649 8.342113 4.377330 15 6 0 -1.365899 7.116374 3.454368 16 6 0 -1.473549 7.894169 5.808170 17 6 0 -2.183208 7.277923 8.052647 18 6 0 -0.863213 7.031636 7.771602 19 6 0 2.980863 4.684896 11.265098 20 6 0 0.124511 6.436283 8.682369 21 6 0 -0.109833 6.366583 10.063976 22 6 0 0.820469 5.791120 10.913782 23 6 0 2.016709 5.277015 10.391876 24 6 0 2.266416 5.348564 9.014408 25 6 0 1.326435 5.923412 8.173219 26 6 0 0.067776 9.647529 2.727446 27 6 0 1.184460 9.289985 1.969985 28 6 0 1.297015 9.716451 0.655300 29 6 0 0.330567 10.498861 0.042114 30 6 0 -0.788110 10.862854 0.785098 31 6 0 -0.898398 10.436318 2.098822 32 1 0 3.991813 11.872400 6.110063 33 1 0 0.826360 12.616686 3.511549 34 1 0 0.907649 7.989445 5.327673 35 1 0 -2.211409 8.975224 4.141364 36 1 0 -2.733401 7.070027 8.959113 37 1 0 -1.019816 6.780995 10.485382 38 1 0 0.631584 5.744550 11.980856 39 1 0 3.191745 4.951480 8.610883 40 1 0 1.515244 5.972318 7.106716 41 1 0 1.959311 8.679504 2.416377 42 1 0 0.452554 10.813421 -0.988215 43 1 0 -1.576569 11.472908 0.358253 44 1 0 -0.940313 11.089420 4.830620 45 1 0 -0.256496 10.114572 6.143208 46 1 0 -0.483917 6.497373 3.634079 47 1 0 -2.259244 6.513437 3.636407 48 1 0 -1.368436 7.423864 2.405819 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.922302 0.000000 3 F 8.717427 5.423033 0.000000 4 O 4.641381 4.246342 4.794276 0.000000 5 N 5.444023 3.892375 5.611241 2.848133 0.000000 6 N 5.927715 5.193821 6.211642 3.089302 1.350393 7 N 7.630547 5.341975 5.674086 4.503496 2.192111 8 N 2.556170 5.270350 7.410444 2.765482 4.379396 9 N 9.349873 12.701485 13.154015 9.019400 10.173810 10 C 7.209805 5.856598 6.195761 4.069356 2.082660 11 C 6.598126 4.033524 5.268359 3.814072 1.346097 12 C 4.088441 3.016565 5.831956 2.422652 1.445700 13 C 4.036669 2.886880 4.882178 1.403391 2.499969 14 C 2.848277 3.008264 5.879265 2.439416 3.847988 15 C 3.715983 3.810019 5.598589 2.961012 5.058048 16 C 1.737811 4.232019 7.163096 2.934549 4.264952 17 C 1.714949 6.342568 9.528589 4.981528 5.922409 18 C 2.543481 6.357040 8.779958 4.077638 5.341395 19 C 8.189726 11.584495 12.253447 7.984472 9.173468 20 C 3.983259 7.641683 9.478473 4.755268 6.053147 21 C 4.700011 8.732631 10.835065 6.077783 7.046563 22 C 6.074502 9.958734 11.631948 6.965153 7.957441 23 C 6.765346 10.226371 11.213903 6.770573 8.005424 24 C 6.297210 9.317513 9.909061 5.613803 7.145494 25 C 4.981830 7.997577 8.971100 4.475643 6.121687 26 C 5.266550 2.375434 3.626658 2.358708 3.021609 27 C 6.424698 3.624940 2.348326 2.648798 3.667112 28 C 7.594727 4.078909 1.344125 4.034506 4.686435 29 C 7.841750 3.617567 2.352329 4.948076 5.160812 30 C 6.928436 2.343892 3.609727 4.798661 4.721751 31 C 5.608102 1.354903 4.068389 3.687029 3.689116 32 H 7.994289 6.931699 6.843299 4.793953 3.124786 33 H 6.784946 3.429431 5.072207 4.303368 2.136391 34 H 4.107355 4.782619 5.739361 0.977393 3.235259 35 H 2.844260 2.291429 6.230101 3.356930 4.116600 36 H 2.449201 7.253073 10.608339 6.045402 6.846031 37 H 4.424271 8.742954 11.364867 6.579640 7.295924 38 H 6.771314 10.820878 12.680475 7.986250 8.805303 39 H 7.122520 9.757405 9.747648 5.801863 7.474043 40 H 4.925763 7.377886 7.961538 3.627838 5.625436 41 H 6.561855 4.514052 2.590116 2.249199 3.779842 42 H 8.875263 4.505112 2.596590 5.992302 6.130325 43 H 7.369720 2.555279 4.509679 5.768241 5.451838 44 H 4.154732 2.315655 6.152687 3.361341 2.072818 45 H 3.493930 3.843434 6.773107 2.724635 2.043144 46 H 4.209978 4.652466 5.472929 2.626608 5.185005 47 H 3.464776 4.390635 6.573842 3.943764 5.962005 48 H 4.611188 3.469977 4.882250 3.361988 5.264101 6 7 8 9 10 6 N 0.000000 7 N 2.262876 0.000000 8 N 4.441576 6.435657 0.000000 9 N 9.183863 11.271798 7.633103 0.000000 10 C 1.321727 1.358182 5.736824 9.957048 0.000000 11 C 2.203814 1.321808 5.670651 11.346451 2.086681 12 C 2.433195 3.602927 3.376504 10.051520 3.472307 13 C 3.300468 4.419448 2.972270 10.015778 4.295619 14 C 4.609962 5.902244 2.478146 10.052634 5.731078 15 C 5.742538 6.941952 3.172653 10.365051 6.789778 16 C 4.708982 6.432063 1.304747 8.894475 5.982425 17 C 6.024095 8.037137 2.306655 7.760792 7.340248 18 C 5.238472 7.367701 1.378609 6.862937 6.544665 19 C 8.249278 10.395432 6.487260 1.163064 9.107433 20 C 5.628118 7.868431 2.462858 5.393499 6.850917 21 C 6.538035 8.792295 3.732572 4.832375 7.715834 22 C 7.264148 9.515878 4.877799 3.510128 8.333800 23 C 7.193548 9.404993 5.090138 2.592299 8.170819 24 C 6.373750 8.543817 4.252008 3.511433 7.354070 25 C 5.539930 7.737858 2.871016 4.834140 6.654118 26 C 4.033754 4.385133 4.429253 11.351389 4.667873 27 C 4.410493 4.499257 5.185515 11.517954 4.796490 28 C 5.498614 5.081128 6.535058 12.831777 5.648374 29 C 6.191072 5.538905 7.210539 13.923304 6.322352 30 C 5.929508 5.442144 6.691982 13.795939 6.224785 31 C 4.919697 4.885082 5.366956 12.576428 5.447207 32 H 2.100819 2.150900 6.355515 9.658683 1.081856 33 H 3.232641 2.148794 6.166633 12.291544 3.146614 34 H 3.247197 5.033976 1.916719 8.167366 4.388979 35 H 5.086244 6.135697 3.322264 10.948821 6.145619 36 H 6.893210 8.925596 3.350540 7.716915 8.192980 37 H 6.903060 9.111447 4.073280 5.635858 8.104715 38 H 8.093163 10.325015 5.836138 3.492077 9.130511 39 H 6.636707 8.693857 4.891990 3.494868 7.497428 40 H 5.132524 7.224790 2.524713 5.648324 6.224398 41 H 4.199316 4.564561 4.928020 10.709435 4.598694 42 H 7.139651 6.266664 8.283675 14.924780 7.149322 43 H 6.725910 6.112019 7.453351 14.709299 6.993318 44 H 3.260680 3.958117 4.089053 10.982970 4.117751 45 H 2.519289 4.186327 2.765974 9.227461 3.748317 46 H 5.644307 6.975035 2.990951 9.638831 6.676215 47 H 6.640193 7.930156 3.470088 10.544166 7.749321 48 H 6.089313 6.953962 4.179879 11.327720 6.994901 11 12 13 14 15 11 C 0.000000 12 C 2.524565 0.000000 13 C 3.388768 1.554223 0.000000 14 C 4.798777 2.544559 1.566221 0.000000 15 C 5.898196 3.919106 2.563772 1.534438 0.000000 16 C 5.452666 2.969488 2.522874 1.504266 2.481318 17 C 7.212933 4.789297 4.818570 3.915603 4.673143 18 C 6.675768 4.387632 4.271682 3.671104 4.347228 19 C 10.383884 8.973928 8.931726 8.921168 9.263581 20 C 7.392175 5.369034 5.284860 4.934025 5.478672 21 C 8.379491 6.411731 6.530158 6.146769 6.769550 22 C 9.260303 7.492305 7.597159 7.345125 7.885389 23 C 9.265074 7.684522 7.632055 7.544231 7.934374 24 C 8.381324 6.840550 6.600804 6.599562 6.872621 25 C 7.403735 5.641598 5.345208 5.237463 5.562318 26 C 3.317135 2.518118 1.524993 2.537912 2.998431 27 C 3.741887 3.586785 2.534302 3.622929 3.665011 28 C 4.408547 4.728596 3.809564 4.770507 4.656855 29 C 4.714802 5.088783 4.354173 5.125964 5.095359 30 C 4.378861 4.399514 3.851638 4.424459 4.636265 31 C 3.683396 3.113874 2.564737 3.127735 3.616364 32 H 3.131471 4.458968 5.220925 6.634596 7.640522 33 H 1.081069 2.860234 3.594278 4.874964 5.921377 34 H 4.394287 2.661276 1.923746 2.476278 3.072547 35 H 4.912051 2.737924 2.169052 1.093480 2.154570 36 H 8.130965 5.747366 5.877871 4.951786 5.672251 37 H 8.619764 6.563945 6.821758 6.313121 7.047511 38 H 10.096165 8.353171 8.558794 8.276119 8.864132 39 H 8.632775 7.298037 6.942273 7.075436 7.214467 40 H 6.856763 5.154917 4.629077 4.613518 4.790563 41 H 4.029734 3.826517 2.725396 3.862852 3.818092 42 H 5.547664 6.136989 5.438046 6.176697 6.058999 43 H 5.024641 5.080453 4.701002 5.099554 5.348803 44 H 2.722201 1.091212 2.189401 2.814669 4.226143 45 H 3.300996 1.091336 2.177555 2.731171 4.177299 46 H 6.082141 4.225620 2.786890 2.169896 1.092406 47 H 6.849159 4.711692 3.515118 2.171809 1.093040 48 H 5.881392 4.241643 2.830940 2.174930 1.092708 16 17 18 19 20 16 C 0.000000 17 C 2.433321 0.000000 18 C 2.229695 1.371871 0.000000 19 C 7.740754 6.611449 5.699879 0.000000 20 C 3.597256 2.535838 1.469538 4.230436 0.000000 21 C 4.722830 3.029005 2.502969 3.717952 1.403073 22 C 5.979348 4.406671 3.774514 2.452439 2.424829 23 C 6.327855 5.207199 4.270653 1.429236 2.801201 24 C 5.545034 4.944346 3.764555 2.452855 2.425105 25 C 4.161400 3.763885 2.486768 3.718974 1.402459 26 C 3.865336 6.248179 5.757878 10.295888 6.765829 27 C 4.872882 7.237980 6.553767 10.527727 7.370428 28 C 6.127709 8.531068 7.906743 11.862534 8.750321 29 C 6.579259 8.992338 8.555217 12.914396 9.549921 30 C 5.874877 8.222852 7.968382 12.735884 9.099138 31 C 4.533496 6.861066 6.616157 11.495570 7.771082 32 H 6.766657 7.938119 7.054430 8.902619 7.150116 33 H 5.732907 7.627678 7.224646 11.299235 8.088718 34 H 2.431061 4.181524 3.166408 7.104314 3.778836 35 H 2.119283 4.263773 4.332874 9.803785 5.702936 36 H 3.492117 1.080562 2.215685 6.607513 2.940388 37 H 4.829217 2.742010 2.729825 4.583342 2.163138 38 H 6.866913 5.070021 4.648529 2.674750 3.408171 39 H 6.187050 5.883374 4.634018 2.675892 3.408471 40 H 3.783201 4.034593 2.687245 4.593216 2.152228 41 H 4.889329 7.133894 6.273799 9.762189 6.903709 42 H 7.643478 10.059035 9.631591 13.931793 10.620130 43 H 6.520705 8.784624 8.671305 13.631088 9.876851 44 H 3.383722 5.143321 5.012078 9.889189 6.133637 45 H 2.554146 3.924890 3.538965 8.136070 4.485791 46 H 2.767143 4.797978 4.189081 8.574510 5.085190 47 H 2.690779 4.482566 4.395142 9.433939 5.581217 48 H 3.436310 5.707172 5.403769 10.242323 6.526813 21 22 23 24 25 21 C 0.000000 22 C 1.385203 0.000000 23 C 2.411816 1.402741 0.000000 24 C 2.790074 2.427806 1.401745 0.000000 25 C 2.415414 2.790016 2.411793 1.386223 0.000000 26 C 8.038708 9.080449 9.035664 7.927233 6.716377 27 C 8.702538 9.610726 9.366152 8.144282 7.059326 28 C 10.085833 10.994170 10.725086 9.481185 8.420637 29 C 10.849303 11.857318 11.714448 10.524976 9.383035 30 C 10.333155 11.441165 11.461186 10.366247 9.135301 31 C 8.979324 10.111176 10.192693 9.150225 7.887617 32 H 7.922812 8.373477 8.107655 7.346608 6.837493 33 H 9.103546 10.068836 10.130479 9.229346 8.171974 34 H 5.108964 6.003736 5.850935 4.734186 3.541328 35 H 6.804334 8.074432 8.403727 7.546532 6.171366 36 H 2.932348 4.252801 5.275532 5.288162 4.291226 37 H 1.085076 2.133079 3.389864 3.874911 3.403885 38 H 2.147336 1.084662 2.159171 3.410175 3.874649 39 H 3.874844 3.410468 2.158383 1.084778 2.148391 40 H 3.397309 3.874184 3.395171 2.143039 1.084191 41 H 8.253286 9.046857 8.671148 7.397533 6.413877 42 H 11.926507 12.923483 12.751660 11.541544 10.421504 43 H 11.064670 12.224880 12.327787 11.278526 10.014891 44 H 7.098091 8.256948 8.570623 7.793883 6.557343 45 H 5.425989 6.527669 6.827928 6.109313 4.918581 46 H 6.442098 7.429286 7.308230 6.150775 4.920427 47 H 6.779025 7.935147 8.090048 7.124705 5.812735 48 H 7.832579 8.935468 8.935618 7.822561 6.540382 26 27 28 29 30 26 C 0.000000 27 C 1.395911 0.000000 28 C 2.410304 1.386701 0.000000 29 C 2.829280 2.430473 1.386428 0.000000 30 C 2.445868 2.787276 2.383030 1.391386 0.000000 31 C 1.396727 2.380961 2.724299 2.396730 1.385629 32 H 5.638281 5.629417 6.454804 7.218817 7.226486 33 H 3.163251 3.683964 4.097687 4.094871 3.621598 34 H 3.196219 3.611384 4.996522 5.879398 5.636228 35 H 2.765112 4.043005 5.001110 5.058355 4.105295 36 H 7.302314 8.314190 9.602142 10.032830 9.218689 37 H 8.341789 9.146903 10.517372 11.167269 10.526669 38 H 10.058664 10.634534 12.020275 12.854090 12.391835 39 H 8.150270 8.182503 9.465002 10.601112 10.584258 40 H 5.897487 6.123915 7.462367 8.473585 8.317790 41 H 2.147496 1.082750 2.148322 3.405875 3.869937 42 H 3.913246 3.406977 2.148860 1.084163 2.164793 43 H 3.413056 3.871190 3.380956 2.164689 1.084449 44 H 2.742013 3.991974 4.931935 4.989357 4.054720 45 H 3.462761 4.491334 5.717432 6.141308 5.436164 46 H 3.324129 3.653953 4.733636 5.438520 5.221748 47 H 4.007964 4.727079 5.638553 5.958999 5.404779 48 H 2.666615 3.192121 3.927455 4.234302 3.845798 31 32 33 34 35 31 C 0.000000 32 H 6.485873 0.000000 33 H 3.118428 4.162490 0.000000 34 H 4.435591 5.020114 4.971547 0.000000 35 H 2.833861 7.123859 4.783822 3.479600 0.000000 36 H 7.858928 8.741189 8.550631 5.223977 5.207011 37 H 9.149345 8.377485 9.278901 5.637147 6.817705 38 H 11.045729 9.127316 10.908408 7.027134 8.943014 39 H 9.445616 7.402253 9.505454 5.022529 8.084627 40 H 7.129654 6.475931 7.586001 2.757348 5.630160 41 H 3.369531 5.288569 4.240799 3.171407 4.523045 42 H 3.390734 8.002083 4.862034 6.933426 6.065332 43 H 2.136356 8.015596 4.126205 6.557514 4.577486 44 H 2.809096 5.155182 2.682094 3.643058 2.561363 45 H 4.107629 4.597736 3.789298 2.556657 3.021122 46 H 4.247834 7.419810 6.259220 2.651602 3.062893 47 H 4.427761 8.597277 6.840044 3.881777 2.513497 48 H 3.064320 7.889433 5.745012 3.746688 2.475770 36 37 38 39 40 36 H 0.000000 37 H 2.312879 0.000000 38 H 4.712848 2.457190 0.000000 39 H 6.302131 4.959649 4.305822 0.000000 40 H 4.763121 4.300682 4.958828 2.472910 0.000000 41 H 8.210930 8.808426 10.092377 7.334096 5.433722 42 H 11.095614 12.250378 13.925599 11.576192 9.491759 43 H 9.731312 11.175095 13.144387 11.548669 9.238915 44 H 6.034496 7.109513 9.064456 8.308947 6.115153 45 H 4.830491 5.527194 7.346013 6.681116 4.607133 46 H 5.808967 6.878080 8.454571 6.377214 4.041230 47 H 5.372692 6.965359 8.864418 7.543103 5.155833 48 H 6.703282 8.112592 9.924792 8.087692 5.702721 41 42 43 44 45 41 H 0.000000 42 H 4.291289 0.000000 43 H 4.953930 2.522943 0.000000 44 H 4.477062 5.989583 4.533647 0.000000 45 H 4.567110 7.200579 6.087148 1.772236 0.000000 46 H 3.494833 6.393032 6.056474 4.767274 4.408127 47 H 4.896584 6.872470 5.984037 4.909719 4.823197 48 H 3.556774 5.130747 4.542092 4.415795 4.737552 46 47 48 46 H 0.000000 47 H 1.775401 0.000000 48 H 1.774650 1.771091 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2295883 0.0722156 0.0655257 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2349226861 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-53453.chk" B after Tr= 0.000024 0.000006 -0.000010 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40649283. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 3474. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 2798 368. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 3474. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 3118 1481. Error on total polarization charges = 0.00935 SCF Done: E(RAPF) = -1794.20712089 A.U. after 3 cycles NFock= 3 Conv=0.93D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000010 0.000000241 0.000000012 2 9 0.000000276 0.000000815 0.000000443 3 9 0.000000004 0.000000681 0.000000080 4 8 -0.000000055 0.000000079 -0.000000008 5 7 0.000000550 -0.000000175 0.000000724 6 7 0.000000138 -0.000000188 0.000000210 7 7 0.000000829 -0.000000036 0.000000620 8 7 -0.000000164 -0.000000037 -0.000000232 9 7 -0.000000412 -0.000001677 -0.000000834 10 6 0.000000373 -0.000000544 0.000000604 11 6 0.000000257 -0.000000119 0.000000608 12 6 0.000000367 0.000000270 0.000000355 13 6 0.000000029 0.000000243 0.000000120 14 6 -0.000000064 0.000000411 0.000000013 15 6 -0.000000289 0.000000628 -0.000000214 16 6 -0.000000078 0.000000150 0.000000021 17 6 -0.000000146 -0.000000105 -0.000000131 18 6 -0.000000099 -0.000000217 -0.000000357 19 6 -0.000000575 -0.000001287 -0.000000924 20 6 -0.000000214 -0.000000537 -0.000000432 21 6 -0.000000186 -0.000000809 -0.000000253 22 6 -0.000000195 -0.000001080 -0.000000515 23 6 -0.000000215 -0.000001192 -0.000000566 24 6 -0.000000343 -0.000000920 -0.000000483 25 6 -0.000000252 -0.000000600 -0.000000530 26 6 0.000000093 0.000000528 0.000000161 27 6 -0.000000047 0.000000504 0.000000192 28 6 0.000000046 0.000000737 0.000000148 29 6 0.000000132 0.000000969 0.000000351 30 6 0.000000157 0.000000998 0.000000540 31 6 0.000000229 0.000000742 0.000000336 32 1 0.000000514 -0.000000616 0.000000507 33 1 0.000000525 0.000000327 0.000000670 34 1 -0.000000071 -0.000000036 -0.000000139 35 1 0.000000065 0.000000589 0.000000161 36 1 -0.000000168 -0.000000185 -0.000000171 37 1 -0.000000131 -0.000000741 -0.000000276 38 1 -0.000000253 -0.000001219 -0.000000539 39 1 -0.000000439 -0.000000931 -0.000000729 40 1 -0.000000303 -0.000000454 -0.000000467 41 1 -0.000000060 0.000000310 -0.000000007 42 1 0.000000160 0.000001144 0.000000391 43 1 0.000000294 0.000001188 0.000000563 44 1 0.000000364 0.000000274 0.000000554 45 1 0.000000254 -0.000000030 0.000000225 46 1 -0.000000330 0.000000445 -0.000000339 47 1 -0.000000319 0.000000688 -0.000000306 48 1 -0.000000238 0.000000770 -0.000000159 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001677 RMS 0.000000500 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000287 RMS 0.000000051 Search for a local minimum. Step number 105 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 105 DE= 2.32D-11 DEPred=-1.35D-11 R=-1.72D+00 Trust test=-1.72D+00 RLast= 9.12D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 -1 -1 0 0 -1 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 -1 ITU= 0 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 0 -1 -1 0 0 0 ITU= -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 0 0 -1 ITU= 0 0 -1 0 0 0 0 0 0 0 0 0 1 0 0 1 1 -1 1 -1 Eigenvalues --- 0.00211 0.00247 0.00312 0.00387 0.00559 Eigenvalues --- 0.00802 0.00939 0.01258 0.01461 0.01639 Eigenvalues --- 0.01795 0.01929 0.02045 0.02068 0.02073 Eigenvalues --- 0.02129 0.02140 0.02154 0.02175 0.02186 Eigenvalues --- 0.02195 0.02202 0.02213 0.02229 0.02234 Eigenvalues --- 0.02255 0.02263 0.02292 0.02297 0.02413 Eigenvalues --- 0.02476 0.02495 0.03112 0.04579 0.04703 Eigenvalues --- 0.04874 0.05087 0.05499 0.05557 0.05579 Eigenvalues --- 0.05872 0.06051 0.06143 0.06628 0.07327 Eigenvalues --- 0.07385 0.08473 0.08591 0.09894 0.12605 Eigenvalues --- 0.15135 0.15505 0.15730 0.15943 0.15961 Eigenvalues --- 0.15994 0.16001 0.16002 0.16009 0.16017 Eigenvalues --- 0.16024 0.16116 0.16195 0.16975 0.18495 Eigenvalues --- 0.19059 0.19316 0.20784 0.21987 0.22043 Eigenvalues --- 0.22076 0.22792 0.23013 0.23381 0.23752 Eigenvalues --- 0.23974 0.24438 0.24679 0.24851 0.24976 Eigenvalues --- 0.25080 0.25173 0.25812 0.26356 0.26577 Eigenvalues --- 0.27225 0.28496 0.29397 0.29980 0.31048 Eigenvalues --- 0.32185 0.33531 0.34447 0.34491 0.34526 Eigenvalues --- 0.34627 0.34694 0.34813 0.34995 0.35354 Eigenvalues --- 0.35415 0.35438 0.35465 0.35495 0.35570 Eigenvalues --- 0.35686 0.35980 0.36092 0.36493 0.36980 Eigenvalues --- 0.39568 0.40856 0.41166 0.42053 0.42338 Eigenvalues --- 0.42887 0.44025 0.45325 0.45619 0.46583 Eigenvalues --- 0.46752 0.46815 0.47157 0.47326 0.47552 Eigenvalues --- 0.47921 0.48410 0.49204 0.51209 0.51356 Eigenvalues --- 0.52394 0.53674 0.54053 0.56154 0.59280 Eigenvalues --- 0.65060 0.67538 1.26607 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 105 104 103 102 101 100 99 98 97 96 RFO step: Lambda=-4.87613278D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.10597873D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003168 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28399 -0.00000 0.00000 -0.00000 -0.00000 3.28399 R2 3.24078 -0.00000 0.00000 -0.00000 -0.00000 3.24078 R3 2.56040 -0.00000 0.00000 -0.00000 -0.00000 2.56039 R4 2.54003 0.00000 0.00000 -0.00000 -0.00000 2.54003 R5 2.65202 -0.00000 0.00000 -0.00000 -0.00000 2.65202 R6 1.84701 -0.00000 0.00000 -0.00000 -0.00000 1.84700 R7 2.55187 -0.00000 0.00000 -0.00000 -0.00000 2.55187 R8 2.54375 0.00000 0.00000 -0.00000 -0.00000 2.54375 R9 2.73198 -0.00000 0.00000 0.00000 0.00000 2.73198 R10 2.49770 -0.00000 0.00000 0.00000 0.00000 2.49770 R11 2.56659 0.00000 0.00000 0.00000 0.00000 2.56659 R12 2.49785 0.00000 0.00000 0.00000 0.00000 2.49786 R13 2.46561 -0.00000 0.00000 0.00000 0.00000 2.46561 R14 2.60519 -0.00000 0.00000 -0.00000 -0.00000 2.60519 R15 2.19787 0.00000 0.00000 0.00000 0.00000 2.19787 R16 2.04441 0.00000 0.00000 0.00000 0.00000 2.04441 R17 2.04293 0.00000 0.00000 -0.00000 -0.00000 2.04293 R18 2.93706 0.00000 0.00000 0.00000 0.00000 2.93706 R19 2.06209 -0.00000 0.00000 -0.00000 -0.00000 2.06209 R20 2.06233 -0.00000 0.00000 -0.00000 -0.00000 2.06233 R21 2.95973 0.00000 0.00000 -0.00000 -0.00000 2.95973 R22 2.88182 0.00000 0.00000 -0.00000 -0.00000 2.88182 R23 2.89967 0.00000 0.00000 0.00000 0.00000 2.89967 R24 2.84265 0.00000 0.00000 0.00000 0.00000 2.84265 R25 2.06638 -0.00000 0.00000 -0.00000 -0.00000 2.06638 R26 2.06435 0.00000 0.00000 0.00000 0.00000 2.06435 R27 2.06555 -0.00000 0.00000 -0.00000 -0.00000 2.06555 R28 2.06492 0.00000 0.00000 -0.00000 -0.00000 2.06492 R29 2.59246 0.00000 0.00000 0.00000 0.00000 2.59246 R30 2.04197 0.00000 0.00000 -0.00000 -0.00000 2.04197 R31 2.77702 0.00000 0.00000 0.00000 0.00000 2.77702 R32 2.70086 -0.00000 0.00000 -0.00000 -0.00000 2.70086 R33 2.65142 0.00000 0.00000 0.00000 0.00000 2.65142 R34 2.65026 0.00000 0.00000 0.00000 0.00000 2.65026 R35 2.61765 -0.00000 0.00000 -0.00000 -0.00000 2.61765 R36 2.05050 0.00000 0.00000 -0.00000 -0.00000 2.05050 R37 2.65080 -0.00000 0.00000 0.00000 0.00000 2.65080 R38 2.04971 -0.00000 0.00000 -0.00000 -0.00000 2.04971 R39 2.64891 -0.00000 0.00000 -0.00000 -0.00000 2.64891 R40 2.61958 0.00000 0.00000 0.00000 0.00000 2.61958 R41 2.04993 -0.00000 0.00000 -0.00000 -0.00000 2.04993 R42 2.04882 -0.00000 0.00000 -0.00000 -0.00000 2.04882 R43 2.63789 -0.00000 0.00000 -0.00000 -0.00000 2.63789 R44 2.63943 -0.00000 0.00000 -0.00000 -0.00000 2.63943 R45 2.62049 0.00000 0.00000 0.00000 0.00000 2.62049 R46 2.04610 0.00000 0.00000 0.00000 0.00000 2.04610 R47 2.61997 0.00000 0.00000 0.00000 0.00000 2.61997 R48 2.62934 0.00000 0.00000 0.00000 0.00000 2.62934 R49 2.04877 0.00000 0.00000 0.00000 0.00000 2.04877 R50 2.61846 -0.00000 0.00000 -0.00000 -0.00000 2.61846 R51 2.04931 0.00000 0.00000 -0.00000 -0.00000 2.04931 A1 1.56409 0.00000 0.00000 0.00000 0.00000 1.56409 A2 1.85758 -0.00000 0.00000 0.00000 0.00000 1.85758 A3 1.91338 0.00000 0.00000 0.00000 0.00000 1.91338 A4 2.11061 -0.00000 0.00000 -0.00000 -0.00000 2.11061 A5 2.25878 0.00000 0.00000 0.00000 0.00000 2.25878 A6 1.78733 0.00000 0.00000 0.00000 0.00000 1.78734 A7 1.78476 -0.00000 0.00000 0.00000 0.00000 1.78476 A8 1.96107 -0.00000 0.00000 0.00000 0.00000 1.96107 A9 2.01072 0.00000 0.00000 -0.00000 -0.00000 2.01072 A10 2.12132 0.00000 0.00000 -0.00000 -0.00000 2.12132 A11 2.15113 -0.00000 0.00000 0.00000 0.00000 2.15113 A12 1.92858 -0.00000 0.00000 -0.00000 -0.00000 1.92858 A13 2.14607 0.00000 0.00000 0.00000 0.00000 2.14607 A14 2.20848 -0.00000 0.00000 0.00000 0.00000 2.20848 A15 1.96939 -0.00000 0.00000 -0.00000 -0.00000 1.96939 A16 1.89858 0.00000 0.00000 0.00000 0.00000 1.89858 A17 1.85784 -0.00000 0.00000 -0.00000 -0.00000 1.85784 A18 1.92835 0.00000 0.00000 0.00000 0.00000 1.92835 A19 1.91199 0.00000 0.00000 -0.00000 -0.00000 1.91199 A20 1.89515 -0.00000 0.00000 0.00000 0.00000 1.89515 A21 1.91794 -0.00000 0.00000 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0.00000 0.01275 D103 0.00008 -0.00000 0.00000 0.00000 0.00000 0.00008 D104 3.14111 0.00000 0.00000 0.00000 0.00000 3.14111 D105 -0.01083 0.00000 0.00000 -0.00000 -0.00000 -0.01083 D106 3.12856 0.00000 0.00000 -0.00000 -0.00000 3.12856 D107 -3.13885 0.00000 0.00000 -0.00000 -0.00000 -3.13886 D108 0.00054 -0.00000 0.00000 -0.00000 -0.00000 0.00054 D109 3.14109 0.00000 0.00000 0.00000 0.00000 3.14109 D110 -0.00063 0.00000 0.00000 -0.00000 -0.00000 -0.00063 D111 0.00006 -0.00000 0.00000 0.00000 0.00000 0.00006 D112 3.14153 -0.00000 0.00000 -0.00000 -0.00000 3.14153 D113 -3.14116 -0.00000 0.00000 0.00000 0.00000 -3.14116 D114 0.00016 -0.00000 0.00000 -0.00000 -0.00000 0.00016 D115 0.00055 -0.00000 0.00000 0.00000 0.00000 0.00055 D116 -3.14131 -0.00000 0.00000 -0.00000 -0.00000 -3.14131 D117 0.00006 -0.00000 0.00000 -0.00000 -0.00000 0.00006 D118 -3.14080 -0.00000 0.00000 -0.00000 -0.00000 -3.14080 D119 -3.14126 -0.00000 0.00000 0.00000 0.00000 -3.14126 D120 0.00106 -0.00000 0.00000 0.00000 0.00000 0.00106 D121 3.13882 0.00000 0.00000 0.00000 0.00000 3.13882 D122 -0.00061 0.00000 0.00000 0.00000 0.00000 -0.00061 D123 -0.00349 -0.00000 0.00000 0.00000 0.00000 -0.00349 D124 3.14026 0.00000 0.00000 0.00000 0.00000 3.14026 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000184 0.000006 NO RMS Displacement 0.000032 0.000004 NO Predicted change in Energy=-2.152742D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965006 7.977806 6.696180 2 9 0 -2.000555 10.814040 2.790447 3 9 0 2.384581 9.355863 -0.047438 4 8 0 1.084285 8.430114 4.473324 5 7 0 1.112239 11.209731 5.093613 6 7 0 2.117102 10.937284 5.953604 7 7 0 2.694621 12.634651 4.573016 8 7 0 -0.488043 7.380436 6.491701 9 7 0 3.764727 4.202470 11.976112 10 6 0 3.038857 11.816494 5.601014 11 6 0 1.474442 12.219229 4.280163 12 6 0 -0.110568 10.438707 5.111380 13 6 0 -0.054001 9.196431 4.179093 14 6 0 -1.351654 8.342123 4.377334 15 6 0 -1.365912 7.116383 3.454372 16 6 0 -1.473551 7.894177 5.808174 17 6 0 -2.183211 7.277918 8.052647 18 6 0 -0.863214 7.031638 7.771604 19 6 0 2.980870 4.684907 11.265098 20 6 0 0.124512 6.436285 8.682370 21 6 0 -0.109854 6.366536 10.063971 22 6 0 0.820449 5.791075 10.913776 23 6 0 2.016715 5.277023 10.391876 24 6 0 2.266443 5.348621 9.014415 25 6 0 1.326460 5.923466 8.173227 26 6 0 0.067770 9.647530 2.727443 27 6 0 1.184450 9.289978 1.969981 28 6 0 1.297004 9.716440 0.655294 29 6 0 0.330558 10.498853 0.042109 30 6 0 -0.788115 10.862853 0.785095 31 6 0 -0.898402 10.436321 2.098820 32 1 0 3.991811 11.872386 6.110099 33 1 0 0.826416 12.616647 3.511507 34 1 0 0.907644 7.989451 5.327673 35 1 0 -2.211414 8.975235 4.141372 36 1 0 -2.733405 7.070019 8.959112 37 1 0 -1.019859 6.780904 10.485374 38 1 0 0.631545 5.744466 11.980845 39 1 0 3.191792 4.951577 8.610894 40 1 0 1.515287 5.972409 7.106728 41 1 0 1.959300 8.679495 2.416373 42 1 0 0.452544 10.813410 -0.988222 43 1 0 -1.576572 11.472910 0.358250 44 1 0 -0.940307 11.089435 4.830615 45 1 0 -0.256498 10.114584 6.143204 46 1 0 -0.483931 6.497379 3.634080 47 1 0 -2.259258 6.513448 3.636415 48 1 0 -1.368452 7.423873 2.405823 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.922311 0.000000 3 F 8.717425 5.423033 0.000000 4 O 4.641381 4.246342 4.794275 0.000000 5 N 5.444032 3.892381 5.611247 2.848124 0.000000 6 N 5.927710 5.193828 6.211678 3.089311 1.350393 7 N 7.630558 5.341990 5.674079 4.503471 2.192111 8 N 2.556170 5.270353 7.410440 2.765481 4.379390 9 N 9.349874 12.701487 13.154011 9.019400 10.173799 10 C 7.209804 5.856610 6.195789 4.069349 2.082660 11 C 6.598143 4.033536 5.268335 3.814043 1.346097 12 C 4.088452 3.016564 5.831957 2.422650 1.445700 13 C 4.036672 2.886880 4.882178 1.403391 2.499968 14 C 2.848276 3.008266 5.879262 2.439416 3.847987 15 C 3.715975 3.810018 5.598583 2.961016 5.058047 16 C 1.737810 4.232023 7.163093 2.934549 4.264951 17 C 1.714949 6.342577 9.528586 4.981529 5.922417 18 C 2.543481 6.357046 8.779955 4.077638 5.341396 19 C 8.189727 11.584498 12.253442 7.984472 9.173458 20 C 3.983259 7.641689 9.478470 4.755269 6.053145 21 C 4.700010 8.732651 10.835076 6.077800 7.046596 22 C 6.074502 9.958751 11.631957 6.965167 7.957466 23 C 6.765348 10.226375 11.213899 6.770573 8.005416 24 C 6.297212 9.317503 9.909043 5.613787 7.145452 25 C 4.981833 7.997566 8.971081 4.475624 6.121643 26 C 5.266553 2.375434 3.626658 2.358708 3.021613 27 C 6.424697 3.624939 2.348326 2.648797 3.667116 28 C 7.594727 4.078909 1.344125 4.034506 4.686441 29 C 7.841752 3.617567 2.352329 4.948075 5.160820 30 C 6.928440 2.343892 3.609727 4.798660 4.721758 31 C 5.608107 1.354903 4.068389 3.687029 3.689123 32 H 7.994282 6.931712 6.843343 4.793952 3.124786 33 H 6.784973 3.429443 5.072148 4.303329 2.136391 34 H 4.107355 4.782619 5.739359 0.977393 3.235250 35 H 2.844260 2.291432 6.230102 3.356930 4.116601 36 H 2.449199 7.253081 10.608336 6.045403 6.846041 37 H 4.424269 8.742989 11.364891 6.579669 7.295987 38 H 6.771312 10.820903 12.680493 7.986272 8.805348 39 H 7.122524 9.757384 9.747617 5.801835 7.473974 40 H 4.925768 7.377861 7.961503 3.627795 5.625356 41 H 6.561852 4.514052 2.590116 2.249198 3.779844 42 H 8.875265 4.505112 2.596591 5.992302 6.130333 43 H 7.369726 2.555280 4.509679 5.768241 5.451847 44 H 4.154753 2.315654 6.152686 3.361341 2.072820 45 H 3.493940 3.843430 6.773109 2.724635 2.043142 46 H 4.209970 4.652465 5.472921 2.626613 5.185003 47 H 3.464763 4.390636 6.573836 3.943767 5.962004 48 H 4.611181 3.469975 4.882246 3.361993 5.264101 6 7 8 9 10 6 N 0.000000 7 N 2.262875 0.000000 8 N 4.441565 6.435642 0.000000 9 N 9.183844 11.271762 7.633104 0.000000 10 C 1.321727 1.358182 5.736807 9.957013 0.000000 11 C 2.203814 1.321808 5.670641 11.346429 2.086681 12 C 2.433193 3.602928 3.376507 10.051523 3.472307 13 C 3.300477 4.419441 2.972270 10.015779 4.295621 14 C 4.609962 5.902240 2.478147 10.052636 5.731076 15 C 5.742545 6.941943 3.172656 10.365056 6.789779 16 C 4.708974 6.432058 1.304747 8.894476 5.982417 17 C 6.024088 8.037143 2.306654 7.760793 7.340243 18 C 5.238462 7.367694 1.378609 6.862938 6.544652 19 C 8.249260 10.395399 6.487261 1.163064 9.107400 20 C 5.628105 7.868417 2.462859 5.393499 6.850898 21 C 6.538057 8.792323 3.732577 4.832374 7.715854 22 C 7.264164 9.515897 4.877803 3.510128 8.333813 23 C 7.193531 9.404966 5.090139 2.592299 8.170790 24 C 6.373698 8.543746 4.252006 3.511433 7.353999 25 C 5.539875 7.737790 2.871012 4.834140 6.654048 26 C 4.033774 4.385131 4.429253 11.351389 4.667887 27 C 4.410522 4.499249 5.185512 11.517952 4.796510 28 C 5.498646 5.081125 6.535056 12.831775 5.648400 29 C 6.191101 5.538912 7.210539 13.923303 6.322380 30 C 5.929529 5.442157 6.691983 13.795940 6.224808 31 C 4.919714 4.885091 5.366958 12.576429 5.447224 32 H 2.100819 2.150900 6.355496 9.658638 1.081856 33 H 3.232641 2.148794 6.166625 12.291525 3.146614 34 H 3.247198 5.033952 1.916717 8.167368 4.388968 35 H 5.086243 6.135700 3.322264 10.948822 6.145620 36 H 6.893202 8.925605 3.350541 7.716919 8.192975 37 H 6.903112 9.111514 4.073289 5.635857 8.104770 38 H 8.093199 10.325060 5.836143 3.492077 9.130548 39 H 6.636628 8.693748 4.891985 3.494869 7.497322 40 H 5.132433 7.224680 2.524704 5.648323 6.224289 41 H 4.199347 4.564544 4.928017 10.709432 4.598712 42 H 7.139680 6.266673 8.283674 14.924779 7.149351 43 H 6.725928 6.112036 7.453353 14.709300 6.993341 44 H 3.260675 3.958125 4.089062 10.982976 4.117751 45 H 2.519278 4.186327 2.765977 9.227467 3.748311 46 H 5.644317 6.975020 2.990954 9.638838 6.676215 47 H 6.640196 7.930149 3.470091 10.544172 7.749320 48 H 6.089326 6.953955 4.179881 11.327726 6.994908 11 12 13 14 15 11 C 0.000000 12 C 2.524566 0.000000 13 C 3.388755 1.554224 0.000000 14 C 4.798772 2.544560 1.566220 0.000000 15 C 5.898184 3.919107 2.563772 1.534438 0.000000 16 C 5.452665 2.969492 2.522875 1.504267 2.481317 17 C 7.212947 4.789310 4.818574 3.915603 4.673137 18 C 6.675769 4.387641 4.271685 3.671105 4.347226 19 C 10.383865 8.973932 8.931727 8.921170 9.263586 20 C 7.392169 5.369042 5.284863 4.934026 5.478673 21 C 8.379525 6.411766 6.530177 6.146775 6.769546 22 C 9.260329 7.492335 7.597175 7.345131 7.885387 23 C 9.265059 7.684527 7.632057 7.544233 7.934379 24 C 8.381268 6.840530 6.600791 6.599560 6.872632 25 C 7.403680 5.641575 5.345192 5.237461 5.562329 26 C 3.317122 2.518118 1.524993 2.537911 2.998428 27 C 3.741864 3.586786 2.534302 3.622927 3.665007 28 C 4.408527 4.728597 3.809564 4.770505 4.656850 29 C 4.714792 5.088783 4.354173 5.125963 5.095355 30 C 4.378861 4.399513 3.851638 4.424460 4.636262 31 C 3.683396 3.113873 2.564737 3.127736 3.616362 32 H 3.131471 4.458967 5.220930 6.634595 7.640526 33 H 1.081069 2.860236 3.594257 4.874956 5.921357 34 H 4.394264 2.661277 1.923745 2.476277 3.072549 35 H 4.912055 2.737923 2.169051 1.093480 2.154570 36 H 8.130983 5.747380 5.877875 4.951784 5.672244 37 H 8.619834 6.564004 6.821791 6.313132 7.047502 38 H 10.096213 8.353214 8.558818 8.276126 8.864126 39 H 8.632687 7.297998 6.942248 7.075431 7.214483 40 H 6.856668 5.154866 4.629042 4.613511 4.790584 41 H 4.029705 3.826518 2.725396 3.862849 3.818087 42 H 5.547656 6.136989 5.438046 6.176696 6.058995 43 H 5.024647 5.080452 4.701002 5.099555 5.348802 44 H 2.722212 1.091211 2.189403 2.814675 4.226147 45 H 3.301001 1.091335 2.177555 2.731168 4.177298 46 H 6.082122 4.225622 2.786890 2.169896 1.092406 47 H 6.849150 4.711693 3.515118 2.171809 1.093040 48 H 5.881380 4.241643 2.830941 2.174930 1.092708 16 17 18 19 20 16 C 0.000000 17 C 2.433321 0.000000 18 C 2.229695 1.371871 0.000000 19 C 7.740755 6.611450 5.699880 0.000000 20 C 3.597256 2.535839 1.469538 4.230437 0.000000 21 C 4.722834 3.029001 2.502970 3.717951 1.403073 22 C 5.979351 4.406669 3.774515 2.452439 2.424829 23 C 6.327856 5.207201 4.270654 1.429235 2.801202 24 C 5.545033 4.944351 3.764556 2.452854 2.425106 25 C 4.161398 3.763890 2.486769 3.718974 1.402459 26 C 3.865336 6.248182 5.757880 10.295889 6.765831 27 C 4.872880 7.237980 6.553766 10.527725 7.370427 28 C 6.127707 8.531068 7.906742 11.862532 8.750320 29 C 6.579259 8.992340 8.555218 12.914394 9.549922 30 C 5.874878 8.222857 7.968385 12.735884 9.099140 31 C 4.533498 6.861071 6.616161 11.495571 7.771085 32 H 6.766646 7.938106 7.054411 8.902577 7.150089 33 H 5.732910 7.627702 7.224652 11.299219 8.088718 34 H 2.431059 4.181525 3.166409 7.104315 3.778838 35 H 2.119283 4.263773 4.332874 9.803785 5.702936 36 H 3.492116 1.080562 2.215686 6.607517 2.940390 37 H 4.829224 2.742001 2.729826 4.583340 2.163138 38 H 6.866917 5.070016 4.648529 2.674750 3.408171 39 H 6.187047 5.883379 4.634019 2.675892 3.408471 40 H 3.783198 4.034601 2.687246 4.593216 2.152228 41 H 4.889326 7.133891 6.273796 9.762186 6.903706 42 H 7.643478 10.059036 9.631592 13.931791 10.620130 43 H 6.520707 8.784630 8.671309 13.631089 9.876854 44 H 3.383733 5.143342 5.012093 9.889195 6.133650 45 H 2.554148 3.924903 3.538975 8.136077 4.485801 46 H 2.767143 4.797971 4.189080 8.574516 5.085191 47 H 2.690778 4.482556 4.395139 9.433944 5.581216 48 H 3.436310 5.707167 5.403768 10.242328 6.526814 21 22 23 24 25 21 C 0.000000 22 C 1.385203 0.000000 23 C 2.411816 1.402741 0.000000 24 C 2.790073 2.427805 1.401745 0.000000 25 C 2.415414 2.790015 2.411793 1.386223 0.000000 26 C 8.038726 9.080463 9.035665 7.927219 6.716362 27 C 8.702552 9.610738 9.366151 8.144265 7.059308 28 C 10.085847 10.994183 10.725084 9.481169 8.420620 29 C 10.849319 11.857331 11.714448 10.524961 9.383019 30 C 10.333173 11.441180 11.461188 10.366234 9.135287 31 C 8.979342 10.111192 10.192695 9.150213 7.887604 32 H 7.922825 8.373482 8.107616 7.346527 6.837415 33 H 9.103586 10.068865 10.130467 9.229294 8.171924 34 H 5.108980 6.003750 5.850937 4.734173 3.541311 35 H 6.804340 8.074437 8.403728 7.546528 6.171362 36 H 2.932341 4.252798 5.275536 5.288171 4.291236 37 H 1.085076 2.133078 3.389864 3.874911 3.403885 38 H 2.147335 1.084662 2.159171 3.410174 3.874649 39 H 3.874843 3.410468 2.158383 1.084778 2.148391 40 H 3.397309 3.874183 3.395171 2.143039 1.084191 41 H 8.253299 9.046868 8.671146 7.397515 6.413856 42 H 11.926523 12.923496 12.751660 11.541529 10.421488 43 H 11.064689 12.224896 12.327789 11.278514 10.014879 44 H 7.098130 8.256981 8.570632 7.793868 6.557326 45 H 5.426028 6.527702 6.827936 6.109295 4.918559 46 H 6.442092 7.429283 7.308235 6.150789 4.920441 47 H 6.779011 7.935137 8.090052 7.124723 5.812754 48 H 7.832577 8.935467 8.935623 7.822571 6.540391 26 27 28 29 30 26 C 0.000000 27 C 1.395910 0.000000 28 C 2.410304 1.386701 0.000000 29 C 2.829280 2.430473 1.386428 0.000000 30 C 2.445868 2.787276 2.383031 1.391386 0.000000 31 C 1.396727 2.380960 2.724299 2.396730 1.385629 32 H 5.638301 5.629447 6.454841 7.218854 7.226515 33 H 3.163219 3.683913 4.097634 4.094832 3.621578 34 H 3.196218 3.611383 4.996520 5.879397 5.636227 35 H 2.765113 4.043005 5.001111 5.058358 4.105298 36 H 7.302317 8.314190 9.602142 10.032831 9.218693 37 H 8.341820 9.146931 10.517399 11.167298 10.526701 38 H 10.058687 10.634555 12.020296 12.854112 12.391858 39 H 8.150244 8.182473 9.464973 10.601084 10.584233 40 H 5.897454 6.123879 7.462334 8.473554 8.317762 41 H 2.147496 1.082750 2.148322 3.405875 3.869937 42 H 3.913246 3.406977 2.148860 1.084163 2.164793 43 H 3.413056 3.871190 3.380956 2.164689 1.084449 44 H 2.742013 3.991974 4.931934 4.989355 4.054717 45 H 3.462760 4.491336 5.717433 6.141307 5.436162 46 H 3.324126 3.653947 4.733630 5.438514 5.221744 47 H 4.007962 4.727075 5.638549 5.958995 5.404777 48 H 2.666613 3.192117 3.927451 4.234298 3.845795 31 32 33 34 35 31 C 0.000000 32 H 6.485894 0.000000 33 H 3.118413 4.162491 0.000000 34 H 4.435591 5.020105 4.971518 0.000000 35 H 2.833864 7.123859 4.783828 3.479598 0.000000 36 H 7.858933 8.741175 8.550661 5.223978 5.207009 37 H 9.149377 8.377533 9.278978 5.637174 6.817716 38 H 11.045753 9.127346 10.908461 7.027153 8.943021 39 H 9.445592 7.402135 9.505369 5.022504 8.084620 40 H 7.129625 6.475815 7.585912 2.757305 5.630152 41 H 3.369531 5.288598 4.240744 3.171405 4.523045 42 H 3.390734 8.002124 4.861996 6.933425 6.065334 43 H 2.136356 8.015624 4.126199 6.557513 4.577490 44 H 2.809095 5.155180 2.682113 3.643060 2.561369 45 H 4.107627 4.597727 3.789307 2.556659 3.021116 46 H 4.247832 7.419814 6.259191 2.651607 3.062893 47 H 4.427760 8.597278 6.840030 3.881779 2.513497 48 H 3.064318 7.889445 5.744988 3.746691 2.475770 36 37 38 39 40 36 H 0.000000 37 H 2.312856 0.000000 38 H 4.712839 2.457188 0.000000 39 H 6.302144 4.959648 4.305822 0.000000 40 H 4.763136 4.300683 4.958827 2.472909 0.000000 41 H 8.210927 8.808451 10.092396 7.334065 5.433682 42 H 11.095616 12.250406 13.925621 11.576164 9.491730 43 H 9.731317 11.175128 13.144412 11.548645 9.238889 44 H 6.034517 7.109576 9.064502 8.308914 6.115112 45 H 4.830505 5.527258 7.346060 6.681080 4.607084 46 H 5.808960 6.878069 8.454563 6.377234 4.041256 47 H 5.372680 6.965334 8.864400 7.543131 5.155870 48 H 6.703276 8.112586 9.924789 8.087705 5.702737 41 42 43 44 45 41 H 0.000000 42 H 4.291289 0.000000 43 H 4.953930 2.522942 0.000000 44 H 4.477063 5.989581 4.533644 0.000000 45 H 4.567112 7.200578 6.087145 1.772236 0.000000 46 H 3.494827 6.393026 6.056471 4.767279 4.408129 47 H 4.896579 6.872467 5.984036 4.909725 4.823195 48 H 3.556772 5.130743 4.542089 4.415797 4.737550 46 47 48 46 H 0.000000 47 H 1.775401 0.000000 48 H 1.774650 1.771091 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2295882 0.0722157 0.0655256 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2351271154 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-53453.chk" B after Tr= -0.000030 -0.000007 0.000012 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= 40649283. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1123. Iteration 1 A*A^-1 deviation from orthogonality is 3.53D-15 for 1350 735. Iteration 1 A^-1*A deviation from unit magnitude is 2.89D-15 for 223. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3595 1032. Error on total polarization charges = 0.00935 SCF Done: E(RAPF) = -1794.20712089 A.U. after 4 cycles NFock= 4 Conv=0.47D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000072 0.000000190 0.000000142 2 9 0.000000238 0.000000797 0.000000472 3 9 -0.000000047 0.000000724 0.000000074 4 8 0.000000069 0.000000043 -0.000000427 5 7 0.000000084 0.000000069 0.000000286 6 7 0.000000665 -0.000000441 0.000000655 7 7 0.000000285 -0.000000258 0.000000695 8 7 -0.000000204 0.000000014 -0.000000314 9 7 -0.000000540 -0.000001604 -0.000000959 10 6 0.000000495 -0.000000409 0.000000361 11 6 0.000000721 0.000000163 0.000000734 12 6 0.000000351 -0.000000093 0.000000252 13 6 0.000000167 0.000000559 0.000000167 14 6 -0.000000005 0.000000198 0.000000013 15 6 -0.000000262 0.000000629 -0.000000134 16 6 -0.000000010 0.000000163 -0.000000145 17 6 -0.000000135 0.000000021 -0.000000329 18 6 -0.000000230 -0.000000393 0.000000164 19 6 -0.000000203 -0.000001513 -0.000000590 20 6 -0.000000200 -0.000000516 -0.000000372 21 6 -0.000000215 -0.000000712 -0.000000535 22 6 -0.000000160 -0.000001054 -0.000000593 23 6 -0.000000442 -0.000001084 -0.000000563 24 6 -0.000000493 -0.000000846 -0.000000739 25 6 -0.000000271 -0.000000665 -0.000000438 26 6 0.000000175 0.000000504 0.000000230 27 6 0.000000137 0.000000455 0.000000034 28 6 -0.000000082 0.000000732 0.000000244 29 6 0.000000255 0.000000978 0.000000326 30 6 0.000000254 0.000000976 0.000000429 31 6 -0.000000010 0.000000870 0.000000294 32 1 0.000000457 -0.000000630 0.000000487 33 1 0.000000540 0.000000276 0.000000755 34 1 -0.000000163 -0.000000188 0.000000275 35 1 0.000000016 0.000000691 0.000000124 36 1 -0.000000047 -0.000000234 -0.000000168 37 1 -0.000000113 -0.000000673 -0.000000260 38 1 -0.000000215 -0.000001197 -0.000000474 39 1 -0.000000407 -0.000001005 -0.000000702 40 1 -0.000000327 -0.000000487 -0.000000523 41 1 -0.000000090 0.000000343 0.000000002 42 1 0.000000158 0.000001119 0.000000438 43 1 0.000000259 0.000001184 0.000000589 44 1 0.000000314 0.000000320 0.000000405 45 1 0.000000187 0.000000015 0.000000426 46 1 -0.000000317 0.000000475 -0.000000341 47 1 -0.000000339 0.000000683 -0.000000297 48 1 -0.000000229 0.000000811 -0.000000168 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001604 RMS 0.000000507 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000411 RMS 0.000000068 Search for a local minimum. Step number 106 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 106 DE= -2.27D-12 DEPred=-2.15D-11 R= 1.06D-01 Trust test= 1.06D-01 RLast= 1.13D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 -1 -1 0 0 -1 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 ITU= -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 0 -1 -1 0 0 ITU= 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 0 0 ITU= -1 0 0 -1 0 0 0 0 0 0 0 0 0 1 0 0 1 1 -1 1 Eigenvalues --- 0.00214 0.00268 0.00298 0.00394 0.00488 Eigenvalues --- 0.00816 0.00947 0.01273 0.01455 0.01639 Eigenvalues --- 0.01795 0.01929 0.02047 0.02067 0.02074 Eigenvalues --- 0.02129 0.02142 0.02154 0.02175 0.02186 Eigenvalues --- 0.02195 0.02202 0.02213 0.02229 0.02234 Eigenvalues --- 0.02255 0.02265 0.02290 0.02300 0.02412 Eigenvalues --- 0.02475 0.02498 0.03122 0.04591 0.04691 Eigenvalues --- 0.04877 0.05094 0.05496 0.05560 0.05583 Eigenvalues --- 0.05795 0.06088 0.06155 0.06630 0.07312 Eigenvalues --- 0.07404 0.08466 0.08624 0.09900 0.12587 Eigenvalues --- 0.15073 0.15501 0.15770 0.15943 0.15956 Eigenvalues --- 0.15994 0.16001 0.16002 0.16010 0.16018 Eigenvalues --- 0.16027 0.16113 0.16185 0.16956 0.18575 Eigenvalues --- 0.19110 0.19334 0.20740 0.21985 0.22054 Eigenvalues --- 0.22283 0.22835 0.23016 0.23373 0.23755 Eigenvalues --- 0.23974 0.24524 0.24677 0.24851 0.24973 Eigenvalues --- 0.25083 0.25175 0.25808 0.26418 0.26556 Eigenvalues --- 0.27187 0.28489 0.29399 0.30002 0.31019 Eigenvalues --- 0.32193 0.33541 0.34446 0.34493 0.34529 Eigenvalues --- 0.34648 0.34695 0.34811 0.34999 0.35354 Eigenvalues --- 0.35415 0.35438 0.35464 0.35496 0.35575 Eigenvalues --- 0.35686 0.35982 0.36089 0.36499 0.37017 Eigenvalues --- 0.39610 0.40887 0.41291 0.42082 0.42339 Eigenvalues --- 0.42894 0.44161 0.45330 0.45623 0.46581 Eigenvalues --- 0.46778 0.46844 0.47167 0.47285 0.47545 Eigenvalues --- 0.47927 0.48433 0.49218 0.51294 0.51477 Eigenvalues --- 0.52602 0.53726 0.54064 0.56128 0.59210 Eigenvalues --- 0.64888 0.67520 1.26653 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 106 105 104 103 102 101 100 99 98 97 RFO step: Lambda=-6.59190669D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.14038060D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003432 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28399 0.00000 0.00000 0.00000 0.00000 3.28399 R2 3.24078 -0.00000 0.00000 0.00000 0.00000 3.24078 R3 2.56039 0.00000 0.00000 0.00000 0.00000 2.56040 R4 2.54003 -0.00000 0.00000 0.00000 0.00000 2.54003 R5 2.65202 0.00000 0.00000 0.00000 0.00000 2.65202 R6 1.84700 0.00000 0.00000 0.00000 0.00000 1.84701 R7 2.55187 0.00000 0.00000 0.00000 0.00000 2.55187 R8 2.54375 -0.00000 0.00000 0.00000 0.00000 2.54375 R9 2.73198 -0.00000 0.00000 -0.00000 -0.00000 2.73198 R10 2.49770 0.00000 0.00000 -0.00000 -0.00000 2.49770 R11 2.56659 -0.00000 0.00000 0.00000 0.00000 2.56659 R12 2.49786 -0.00000 0.00000 -0.00000 -0.00000 2.49785 R13 2.46561 -0.00000 0.00000 -0.00000 -0.00000 2.46561 R14 2.60519 0.00000 0.00000 0.00000 0.00000 2.60519 R15 2.19787 -0.00000 0.00000 -0.00000 -0.00000 2.19787 R16 2.04441 -0.00000 0.00000 -0.00000 -0.00000 2.04441 R17 2.04293 -0.00000 0.00000 0.00000 0.00000 2.04293 R18 2.93706 -0.00000 0.00000 -0.00000 -0.00000 2.93706 R19 2.06209 0.00000 0.00000 0.00000 0.00000 2.06209 R20 2.06233 0.00000 0.00000 0.00000 0.00000 2.06233 R21 2.95973 0.00000 0.00000 0.00000 0.00000 2.95973 R22 2.88182 0.00000 0.00000 -0.00000 -0.00000 2.88182 R23 2.89967 -0.00000 0.00000 -0.00000 -0.00000 2.89967 R24 2.84265 0.00000 0.00000 -0.00000 -0.00000 2.84265 R25 2.06638 0.00000 0.00000 0.00000 0.00000 2.06638 R26 2.06435 -0.00000 0.00000 -0.00000 -0.00000 2.06435 R27 2.06555 0.00000 0.00000 0.00000 0.00000 2.06555 R28 2.06492 0.00000 0.00000 0.00000 0.00000 2.06492 R29 2.59246 -0.00000 0.00000 -0.00000 -0.00000 2.59246 R30 2.04197 -0.00000 0.00000 0.00000 0.00000 2.04197 R31 2.77702 -0.00000 0.00000 -0.00000 -0.00000 2.77702 R32 2.70086 0.00000 0.00000 0.00000 0.00000 2.70086 R33 2.65142 -0.00000 0.00000 -0.00000 -0.00000 2.65142 R34 2.65026 -0.00000 0.00000 0.00000 0.00000 2.65026 R35 2.61765 0.00000 0.00000 0.00000 0.00000 2.61765 R36 2.05050 0.00000 0.00000 0.00000 0.00000 2.05050 R37 2.65080 -0.00000 0.00000 -0.00000 -0.00000 2.65080 R38 2.04971 0.00000 0.00000 0.00000 0.00000 2.04971 R39 2.64891 0.00000 0.00000 0.00000 0.00000 2.64891 R40 2.61958 -0.00000 0.00000 -0.00000 -0.00000 2.61958 R41 2.04993 0.00000 0.00000 0.00000 0.00000 2.04993 R42 2.04882 0.00000 0.00000 0.00000 0.00000 2.04882 R43 2.63789 0.00000 0.00000 0.00000 0.00000 2.63789 R44 2.63943 0.00000 0.00000 0.00000 0.00000 2.63943 R45 2.62049 -0.00000 0.00000 -0.00000 -0.00000 2.62049 R46 2.04610 -0.00000 0.00000 -0.00000 -0.00000 2.04610 R47 2.61997 -0.00000 0.00000 -0.00000 -0.00000 2.61997 R48 2.62934 0.00000 0.00000 -0.00000 -0.00000 2.62934 R49 2.04877 -0.00000 0.00000 -0.00000 -0.00000 2.04877 R50 2.61846 0.00000 0.00000 0.00000 0.00000 2.61846 R51 2.04931 0.00000 0.00000 0.00000 0.00000 2.04931 A1 1.56409 0.00000 0.00000 -0.00000 -0.00000 1.56409 A2 1.85758 -0.00000 0.00000 0.00000 0.00000 1.85758 A3 1.91338 -0.00000 0.00000 -0.00000 -0.00000 1.91338 A4 2.11061 0.00000 0.00000 0.00000 0.00000 2.11061 A5 2.25878 -0.00000 0.00000 -0.00000 -0.00000 2.25878 A6 1.78734 -0.00000 0.00000 -0.00000 -0.00000 1.78733 A7 1.78476 0.00000 0.00000 -0.00000 -0.00000 1.78476 A8 1.96107 0.00000 0.00000 -0.00000 -0.00000 1.96107 A9 2.01072 0.00000 0.00000 0.00000 0.00000 2.01072 A10 2.12132 -0.00000 0.00000 0.00000 0.00000 2.12132 A11 2.15113 -0.00000 0.00000 -0.00000 -0.00000 2.15113 A12 1.92858 0.00000 0.00000 0.00000 0.00000 1.92858 A13 2.14607 -0.00000 0.00000 -0.00000 -0.00000 2.14607 A14 2.20848 -0.00000 0.00000 -0.00000 -0.00000 2.20848 A15 1.96939 0.00000 0.00000 0.00000 0.00000 1.96939 A16 1.89858 -0.00000 0.00000 -0.00000 -0.00000 1.89858 A17 1.85784 -0.00000 0.00000 0.00000 0.00000 1.85784 A18 1.92835 -0.00000 0.00000 -0.00000 -0.00000 1.92835 A19 1.91199 -0.00000 0.00000 0.00000 0.00000 1.91199 A20 1.89515 0.00000 0.00000 -0.00000 -0.00000 1.89515 A21 1.91794 0.00000 0.00000 0.00000 0.00000 1.91794 A22 1.92584 0.00000 0.00000 -0.00000 -0.00000 1.92584 A23 1.87165 -0.00000 0.00000 0.00000 0.00000 1.87165 A24 1.90700 -0.00000 0.00000 -0.00000 -0.00000 1.90699 A25 1.91502 0.00000 0.00000 -0.00000 -0.00000 1.91502 A26 1.92623 0.00000 0.00000 0.00000 0.00000 1.92623 A27 1.94689 0.00000 0.00000 -0.00000 -0.00000 1.94689 A28 1.92833 -0.00000 0.00000 -0.00000 -0.00000 1.92833 A29 1.88421 -0.00000 0.00000 0.00000 0.00000 1.88421 A30 1.91082 0.00000 0.00000 0.00000 0.00000 1.91082 A31 1.90224 0.00000 0.00000 0.00000 0.00000 1.90224 A32 1.89015 -0.00000 0.00000 0.00000 0.00000 1.89015 A33 1.92431 -0.00000 0.00000 0.00000 0.00000 1.92431 A34 1.92629 0.00000 0.00000 0.00000 0.00000 1.92629 A35 1.93096 -0.00000 0.00000 -0.00000 -0.00000 1.93095 A36 1.89643 0.00000 0.00000 0.00000 0.00000 1.89643 A37 1.89567 0.00000 0.00000 -0.00000 -0.00000 1.89567 A38 1.88930 0.00000 0.00000 0.00000 0.00000 1.88930 A39 1.98177 -0.00000 0.00000 -0.00000 -0.00000 1.98177 A40 2.14274 0.00000 0.00000 0.00000 0.00000 2.14274 A41 2.15838 -0.00000 0.00000 -0.00000 -0.00000 2.15838 A42 1.92822 0.00000 0.00000 -0.00000 -0.00000 1.92822 A43 2.10590 0.00000 0.00000 0.00000 0.00000 2.10590 A44 2.24880 -0.00000 0.00000 -0.00000 -0.00000 2.24879 A45 1.98955 -0.00000 0.00000 0.00000 0.00000 1.98955 A46 2.08861 -0.00000 0.00000 -0.00000 -0.00000 2.08860 A47 2.20493 0.00000 0.00000 -0.00000 -0.00000 2.20493 A48 2.11548 -0.00000 0.00000 -0.00000 -0.00000 2.11548 A49 2.09345 0.00000 0.00000 -0.00000 -0.00000 2.09345 A50 2.07426 0.00000 0.00000 0.00000 0.00000 2.07426 A51 2.10897 -0.00000 0.00000 -0.00000 -0.00000 2.10897 A52 2.09847 0.00000 0.00000 -0.00000 -0.00000 2.09847 A53 2.07560 0.00000 0.00000 0.00000 0.00000 2.07560 A54 2.09063 0.00000 0.00000 -0.00000 -0.00000 2.09063 A55 2.09951 -0.00000 0.00000 0.00000 0.00000 2.09951 A56 2.09301 -0.00000 0.00000 -0.00000 -0.00000 2.09301 A57 2.09417 0.00000 0.00000 0.00000 0.00000 2.09417 A58 2.09597 0.00000 0.00000 -0.00000 -0.00000 2.09597 A59 2.09304 -0.00000 0.00000 0.00000 0.00000 2.09304 A60 2.09057 0.00000 0.00000 -0.00000 -0.00000 2.09057 A61 2.09303 -0.00000 0.00000 -0.00000 -0.00000 2.09303 A62 2.09958 0.00000 0.00000 0.00000 0.00000 2.09958 A63 2.10886 -0.00000 0.00000 -0.00000 -0.00000 2.10886 A64 2.08274 0.00000 0.00000 -0.00000 -0.00000 2.08274 A65 2.09156 0.00000 0.00000 0.00000 0.00000 2.09156 A66 2.09976 0.00000 0.00000 -0.00000 -0.00000 2.09976 A67 2.14152 0.00000 0.00000 0.00000 0.00000 2.14152 A68 2.04182 -0.00000 0.00000 -0.00000 -0.00000 2.04182 A69 2.09510 -0.00000 0.00000 -0.00000 -0.00000 2.09510 A70 2.08655 -0.00000 0.00000 0.00000 0.00000 2.08655 A71 2.10154 0.00000 0.00000 0.00000 0.00000 2.10154 A72 2.07013 0.00000 0.00000 0.00000 0.00000 2.07013 A73 2.07623 -0.00000 0.00000 -0.00000 -0.00000 2.07623 A74 2.13682 0.00000 0.00000 0.00000 0.00000 2.13682 A75 2.06226 0.00000 0.00000 -0.00000 -0.00000 2.06226 A76 2.10090 -0.00000 0.00000 -0.00000 -0.00000 2.10090 A77 2.12003 0.00000 0.00000 0.00000 0.00000 2.12003 A78 2.08259 0.00000 0.00000 0.00000 0.00000 2.08259 A79 2.11945 0.00000 0.00000 0.00000 0.00000 2.11945 A80 2.08114 -0.00000 0.00000 -0.00000 -0.00000 2.08114 A81 2.08334 0.00000 0.00000 0.00000 0.00000 2.08334 A82 2.05206 0.00000 0.00000 -0.00000 -0.00000 2.05206 A83 2.14778 -0.00000 0.00000 0.00000 0.00000 2.14778 A84 3.14103 0.00000 0.00000 0.00000 0.00000 3.14103 A85 3.14245 0.00000 0.00000 0.00000 0.00000 3.14245 D1 0.00082 0.00000 0.00000 0.00000 0.00000 0.00082 D2 3.11686 0.00000 0.00000 0.00001 0.00001 3.11687 D3 0.00676 -0.00000 0.00000 -0.00000 -0.00000 0.00676 D4 -3.11186 -0.00000 0.00000 0.00000 0.00000 -3.11186 D5 1.27053 -0.00000 0.00000 -0.00000 -0.00000 1.27052 D6 -0.83348 0.00000 0.00000 -0.00000 -0.00000 -0.83348 D7 -2.93206 -0.00000 0.00000 -0.00000 -0.00000 -2.93207 D8 0.00187 -0.00000 0.00000 -0.00000 -0.00000 0.00187 D9 3.11518 -0.00000 0.00000 0.00000 0.00000 3.11518 D10 -0.00285 0.00000 0.00000 0.00000 0.00000 -0.00285 D11 -3.13384 0.00000 0.00000 0.00000 0.00000 -3.13384 D12 -3.11304 -0.00000 0.00000 -0.00000 -0.00000 -3.11304 D13 0.03915 0.00000 0.00000 -0.00000 -0.00000 0.03915 D14 -1.56343 0.00000 0.00000 0.00003 0.00003 -1.56341 D15 2.57338 0.00000 0.00000 0.00003 0.00003 2.57341 D16 0.53429 0.00000 0.00000 0.00003 0.00003 0.53432 D17 1.54368 0.00000 0.00000 0.00003 0.00003 1.54371 D18 -0.60269 0.00000 0.00000 0.00003 0.00003 -0.60266 D19 -2.64179 0.00000 0.00000 0.00003 0.00003 -2.64175 D20 -0.00034 0.00000 0.00000 0.00000 0.00000 -0.00034 D21 3.13367 -0.00000 0.00000 0.00000 0.00000 3.13368 D22 -0.00129 -0.00000 0.00000 -0.00000 -0.00000 -0.00129 D23 -3.13516 0.00000 0.00000 0.00000 0.00000 -3.13516 D24 0.00243 0.00000 0.00000 -0.00000 -0.00000 0.00243 D25 3.13295 0.00000 0.00000 0.00000 0.00000 3.13295 D26 -0.00822 -0.00000 0.00000 -0.00000 -0.00000 -0.00822 D27 -3.12400 -0.00000 0.00000 -0.00001 -0.00001 -3.12400 D28 0.01375 -0.00000 0.00000 0.00000 0.00000 0.01375 D29 3.14111 0.00000 0.00000 -0.00000 -0.00000 3.14111 D30 0.92106 0.00000 0.00000 0.00001 0.00001 0.92107 D31 3.03642 0.00000 0.00000 0.00001 0.00001 3.03643 D32 -1.13277 0.00000 0.00000 0.00001 0.00001 -1.13276 D33 3.05077 0.00000 0.00000 0.00001 0.00001 3.05077 D34 -1.11707 0.00000 0.00000 0.00001 0.00001 -1.11706 D35 0.99694 -0.00000 0.00000 0.00001 0.00001 0.99694 D36 -1.14530 0.00000 0.00000 0.00001 0.00001 -1.14529 D37 0.97006 -0.00000 0.00000 0.00001 0.00001 0.97006 D38 3.08406 -0.00000 0.00000 0.00001 0.00001 3.08407 D39 -1.05489 -0.00000 0.00000 0.00000 0.00000 -1.05488 D40 1.07486 0.00000 0.00000 0.00000 0.00000 1.07487 D41 3.13880 -0.00000 0.00000 0.00000 0.00000 3.13880 D42 3.11775 0.00000 0.00000 0.00000 0.00000 3.11775 D43 -1.03568 0.00000 0.00000 0.00000 0.00000 -1.03568 D44 1.02825 -0.00000 0.00000 0.00000 0.00000 1.02825 D45 1.01057 0.00000 0.00000 0.00000 0.00000 1.01058 D46 3.14032 0.00000 0.00000 0.00000 0.00000 3.14033 D47 -1.07893 0.00000 0.00000 0.00000 0.00000 -1.07892 D48 -0.01249 -0.00000 0.00000 -0.00000 -0.00000 -0.01249 D49 -3.14007 -0.00000 0.00000 -0.00000 -0.00000 -3.14008 D50 2.06998 0.00000 0.00000 -0.00000 -0.00000 2.06998 D51 -1.05761 0.00000 0.00000 -0.00000 -0.00000 -1.05761 D52 -2.11083 -0.00000 0.00000 -0.00000 -0.00000 -2.11083 D53 1.04477 -0.00000 0.00000 -0.00000 -0.00000 1.04477 D54 1.00718 -0.00000 0.00000 -0.00000 -0.00000 1.00718 D55 3.10242 0.00000 0.00000 0.00000 0.00000 3.10242 D56 -1.09013 0.00000 0.00000 0.00000 0.00000 -1.09013 D57 -1.13264 -0.00000 0.00000 0.00000 0.00000 -1.13264 D58 0.96261 0.00000 0.00000 0.00000 0.00000 0.96261 D59 3.05324 0.00000 0.00000 0.00000 0.00000 3.05324 D60 3.08600 -0.00000 0.00000 -0.00000 -0.00000 3.08600 D61 -1.10194 -0.00000 0.00000 0.00000 0.00000 -1.10194 D62 0.98869 -0.00000 0.00000 0.00000 0.00000 0.98869 D63 2.36178 -0.00000 0.00000 -0.00001 -0.00001 2.36177 D64 -0.80795 -0.00000 0.00000 -0.00000 -0.00000 -0.80796 D65 -1.77057 -0.00000 0.00000 -0.00001 -0.00001 -1.77058 D66 1.34288 -0.00000 0.00000 -0.00001 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3.14057 D85 0.00632 -0.00000 0.00000 0.00000 0.00000 0.00632 D86 3.13841 -0.00000 0.00000 -0.00000 -0.00000 3.13841 D87 -3.11651 0.00000 0.00000 0.00000 0.00000 -3.11651 D88 0.01558 0.00000 0.00000 0.00000 0.00000 0.01558 D89 3.13927 0.00000 0.00000 0.00000 0.00000 3.13927 D90 0.00104 0.00000 0.00000 0.00000 0.00000 0.00104 D91 0.00714 0.00000 0.00000 0.00000 0.00000 0.00714 D92 -3.13109 0.00000 0.00000 0.00000 0.00000 -3.13109 D93 3.14085 0.00000 0.00000 -0.00000 -0.00000 3.14085 D94 0.00278 0.00000 0.00000 0.00000 0.00000 0.00279 D95 -0.00411 0.00000 0.00000 -0.00000 -0.00000 -0.00411 D96 3.14101 0.00000 0.00000 -0.00000 -0.00000 3.14101 D97 -0.00013 -0.00000 0.00000 -0.00000 -0.00000 -0.00013 D98 -3.13335 0.00000 0.00000 -0.00000 -0.00000 -3.13335 D99 3.13792 -0.00000 0.00000 -0.00000 -0.00000 3.13792 D100 0.00470 0.00000 0.00000 -0.00000 -0.00000 0.00470 D101 -3.12829 0.00000 0.00000 -0.00000 -0.00000 -3.12829 D102 0.01275 -0.00000 0.00000 -0.00000 -0.00000 0.01275 D103 0.00008 0.00000 0.00000 -0.00000 -0.00000 0.00008 D104 3.14111 -0.00000 0.00000 -0.00000 -0.00000 3.14111 D105 -0.01083 -0.00000 0.00000 0.00000 0.00000 -0.01083 D106 3.12856 -0.00000 0.00000 0.00000 0.00000 3.12856 D107 -3.13886 -0.00000 0.00000 0.00000 0.00000 -3.13885 D108 0.00054 -0.00000 0.00000 0.00000 0.00000 0.00054 D109 3.14109 -0.00000 0.00000 -0.00000 -0.00000 3.14109 D110 -0.00063 -0.00000 0.00000 0.00000 0.00000 -0.00063 D111 0.00006 0.00000 0.00000 -0.00000 -0.00000 0.00006 D112 3.14153 0.00000 0.00000 0.00000 0.00000 3.14153 D113 -3.14116 -0.00000 0.00000 0.00000 0.00000 -3.14116 D114 0.00016 0.00000 0.00000 0.00000 0.00000 0.00016 D115 0.00055 -0.00000 0.00000 -0.00000 -0.00000 0.00055 D116 -3.14131 -0.00000 0.00000 0.00000 0.00000 -3.14131 D117 0.00006 0.00000 0.00000 0.00000 0.00000 0.00006 D118 -3.14080 0.00000 0.00000 0.00000 0.00000 -3.14080 D119 -3.14126 0.00000 0.00000 -0.00000 -0.00000 -3.14126 D120 0.00106 0.00000 0.00000 -0.00000 -0.00000 0.00106 D121 3.13882 0.00000 0.00000 -0.00000 -0.00000 3.13882 D122 -0.00061 -0.00000 0.00000 -0.00000 -0.00000 -0.00061 D123 -0.00349 0.00000 0.00000 -0.00000 -0.00000 -0.00349 D124 3.14026 -0.00000 0.00000 -0.00000 -0.00000 3.14026 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000201 0.000006 NO RMS Displacement 0.000034 0.000004 NO Predicted change in Energy=-2.506663D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965002 7.977806 6.696177 2 9 0 -2.000554 10.814031 2.790448 3 9 0 2.384596 9.355882 -0.047431 4 8 0 1.084290 8.430108 4.473324 5 7 0 1.112230 11.209735 5.093614 6 7 0 2.117113 10.937279 5.953578 7 7 0 2.694583 12.634690 4.573024 8 7 0 -0.488042 7.380426 6.491698 9 7 0 3.764717 4.202456 11.976113 10 6 0 3.038849 11.816510 5.600994 11 6 0 1.474403 12.219259 4.280184 12 6 0 -0.110569 10.438698 5.111384 13 6 0 -0.053996 9.196425 4.179093 14 6 0 -1.351648 8.342113 4.377330 15 6 0 -1.365898 7.116374 3.454368 16 6 0 -1.473548 7.894168 5.808170 17 6 0 -2.183208 7.277922 8.052646 18 6 0 -0.863213 7.031635 7.771602 19 6 0 2.980862 4.684895 11.265098 20 6 0 0.124511 6.436283 8.682369 21 6 0 -0.109831 6.366588 10.063977 22 6 0 0.820470 5.791124 10.913783 23 6 0 2.016708 5.277015 10.391876 24 6 0 2.266413 5.348559 9.014408 25 6 0 1.326433 5.923407 8.173219 26 6 0 0.067777 9.647530 2.727446 27 6 0 1.184460 9.289986 1.969985 28 6 0 1.297015 9.716452 0.655300 29 6 0 0.330568 10.498861 0.042115 30 6 0 -0.788110 10.862855 0.785098 31 6 0 -0.898398 10.436318 2.098822 32 1 0 3.991812 11.872402 6.110061 33 1 0 0.826357 12.616689 3.511551 34 1 0 0.907649 7.989444 5.327673 35 1 0 -2.211409 8.975223 4.141364 36 1 0 -2.733401 7.070025 8.959113 37 1 0 -1.019812 6.781003 10.485382 38 1 0 0.631587 5.744558 11.980857 39 1 0 3.191741 4.951471 8.610883 40 1 0 1.515240 5.972310 7.106715 41 1 0 1.959312 8.679505 2.416377 42 1 0 0.452554 10.813422 -0.988215 43 1 0 -1.576569 11.472909 0.358254 44 1 0 -0.940314 11.089419 4.830621 45 1 0 -0.256495 10.114572 6.143208 46 1 0 -0.483916 6.497372 3.634079 47 1 0 -2.259243 6.513436 3.636406 48 1 0 -1.368434 7.423864 2.405819 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.922302 0.000000 3 F 8.717427 5.423033 0.000000 4 O 4.641381 4.246342 4.794276 0.000000 5 N 5.444023 3.892374 5.611241 2.848133 0.000000 6 N 5.927717 5.193820 6.211640 3.089301 1.350393 7 N 7.630547 5.341974 5.674088 4.503497 2.192111 8 N 2.556170 5.270350 7.410444 2.765482 4.379396 9 N 9.349872 12.701485 13.154016 9.019400 10.173811 10 C 7.209806 5.856596 6.195760 4.069356 2.082660 11 C 6.598126 4.033523 5.268361 3.814074 1.346097 12 C 4.088441 3.016565 5.831956 2.422652 1.445700 13 C 4.036669 2.886880 4.882178 1.403391 2.499969 14 C 2.848277 3.008264 5.879264 2.439416 3.847988 15 C 3.715983 3.810019 5.598588 2.961012 5.058048 16 C 1.737811 4.232019 7.163096 2.934549 4.264952 17 C 1.714949 6.342568 9.528589 4.981528 5.922410 18 C 2.543481 6.357040 8.779958 4.077638 5.341396 19 C 8.189726 11.584495 12.253447 7.984473 9.173469 20 C 3.983259 7.641683 9.478473 4.755268 6.053148 21 C 4.700011 8.732629 10.835064 6.077782 7.046560 22 C 6.074503 9.958732 11.631947 6.965152 7.957439 23 C 6.765346 10.226371 11.213903 6.770573 8.005425 24 C 6.297209 9.317514 9.909063 5.613805 7.145498 25 C 4.981829 7.997579 8.971102 4.475646 6.121691 26 C 5.266550 2.375434 3.626658 2.358708 3.021608 27 C 6.424698 3.624940 2.348326 2.648798 3.667112 28 C 7.594727 4.078909 1.344125 4.034506 4.686435 29 C 7.841750 3.617567 2.352329 4.948076 5.160812 30 C 6.928435 2.343892 3.609727 4.798661 4.721750 31 C 5.608102 1.354903 4.068389 3.687029 3.689115 32 H 7.994291 6.931698 6.843298 4.793953 3.124786 33 H 6.784945 3.429430 5.072211 4.303370 2.136391 34 H 4.107356 4.782619 5.739361 0.977393 3.235260 35 H 2.844260 2.291429 6.230101 3.356930 4.116600 36 H 2.449201 7.253073 10.608339 6.045402 6.846032 37 H 4.424272 8.742951 11.364864 6.579638 7.295919 38 H 6.771314 10.820875 12.680474 7.986249 8.805299 39 H 7.122520 9.757407 9.747651 5.801867 7.474049 40 H 4.925762 7.377888 7.961541 3.627842 5.625443 41 H 6.561855 4.514052 2.590116 2.249199 3.779843 42 H 8.875263 4.505112 2.596590 5.992302 6.130324 43 H 7.369719 2.555279 4.509679 5.768241 5.451837 44 H 4.154732 2.315654 6.152687 3.361341 2.072818 45 H 3.493931 3.843434 6.773107 2.724635 2.043144 46 H 4.209978 4.652467 5.472929 2.626608 5.185005 47 H 3.464776 4.390636 6.573842 3.943764 5.962005 48 H 4.611188 3.469978 4.882250 3.361987 5.264100 6 7 8 9 10 6 N 0.000000 7 N 2.262876 0.000000 8 N 4.441577 6.435658 0.000000 9 N 9.183864 11.271800 7.633103 0.000000 10 C 1.321727 1.358182 5.736825 9.957050 0.000000 11 C 2.203814 1.321808 5.670651 11.346453 2.086681 12 C 2.433195 3.602927 3.376504 10.051520 3.472307 13 C 3.300467 4.419449 2.972270 10.015778 4.295619 14 C 4.609962 5.902245 2.478146 10.052634 5.731078 15 C 5.742537 6.941952 3.172653 10.365050 6.789778 16 C 4.708982 6.432064 1.304747 8.894475 5.982426 17 C 6.024097 8.037138 2.306655 7.760792 7.340250 18 C 5.238473 7.367702 1.378609 6.862937 6.544666 19 C 8.249280 10.395434 6.487260 1.163064 9.107435 20 C 5.628119 7.868433 2.462858 5.393498 6.850919 21 C 6.538033 8.792292 3.732571 4.832375 7.715832 22 C 7.264146 9.515877 4.877799 3.510128 8.333799 23 C 7.193550 9.404995 5.090138 2.592299 8.170822 24 C 6.373755 8.543823 4.252008 3.511433 7.354077 25 C 5.539936 7.737865 2.871017 4.834139 6.654124 26 C 4.033753 4.385133 4.429253 11.351389 4.667872 27 C 4.410491 4.499258 5.185515 11.517954 4.796489 28 C 5.498612 5.081128 6.535058 12.831777 5.648373 29 C 6.191070 5.538905 7.210539 13.923305 6.322351 30 C 5.929506 5.442143 6.691982 13.795940 6.224783 31 C 4.919696 4.885081 5.366956 12.576428 5.447205 32 H 2.100819 2.150900 6.355517 9.658686 1.081856 33 H 3.232641 2.148794 6.166633 12.291545 3.146614 34 H 3.247197 5.033977 1.916719 8.167366 4.388980 35 H 5.086245 6.135697 3.322264 10.948821 6.145620 36 H 6.893212 8.925597 3.350540 7.716915 8.192982 37 H 6.903055 9.111441 4.073279 5.635858 8.104709 38 H 8.093159 10.325012 5.836138 3.492077 9.130508 39 H 6.636715 8.693867 4.891991 3.494868 7.497437 40 H 5.132533 7.224800 2.524714 5.648324 6.224408 41 H 4.199314 4.564563 4.928021 10.709436 4.598694 42 H 7.139649 6.266664 8.283675 14.924781 7.149320 43 H 6.725908 6.112017 7.453351 14.709299 6.993316 44 H 3.260680 3.958117 4.089053 10.982970 4.117751 45 H 2.519290 4.186327 2.765974 9.227461 3.748318 46 H 5.644307 6.975037 2.990951 9.638830 6.676216 47 H 6.640193 7.930157 3.470089 10.544166 7.749321 48 H 6.089312 6.953962 4.179878 11.327720 6.994900 11 12 13 14 15 11 C 0.000000 12 C 2.524565 0.000000 13 C 3.388768 1.554223 0.000000 14 C 4.798777 2.544559 1.566221 0.000000 15 C 5.898196 3.919106 2.563772 1.534438 0.000000 16 C 5.452666 2.969488 2.522874 1.504266 2.481318 17 C 7.212933 4.789297 4.818570 3.915603 4.673143 18 C 6.675769 4.387631 4.271682 3.671104 4.347228 19 C 10.383886 8.973928 8.931726 8.921168 9.263581 20 C 7.392176 5.369034 5.284860 4.934025 5.478672 21 C 8.379488 6.411728 6.530157 6.146769 6.769551 22 C 9.260301 7.492303 7.597158 7.345125 7.885390 23 C 9.265076 7.684522 7.632055 7.544231 7.934374 24 C 8.381329 6.840552 6.600806 6.599563 6.872620 25 C 7.403740 5.641600 5.345210 5.237464 5.562317 26 C 3.317135 2.518118 1.524993 2.537912 2.998431 27 C 3.741888 3.586785 2.534302 3.622929 3.665011 28 C 4.408548 4.728596 3.809564 4.770506 4.656855 29 C 4.714802 5.088783 4.354173 5.125963 5.095359 30 C 4.378861 4.399514 3.851638 4.424459 4.636265 31 C 3.683395 3.113874 2.564737 3.127735 3.616364 32 H 3.131471 4.458968 5.220925 6.634596 7.640522 33 H 1.081069 2.860234 3.594279 4.874964 5.921378 34 H 4.394289 2.661276 1.923746 2.476278 3.072547 35 H 4.912051 2.737924 2.169052 1.093480 2.154570 36 H 8.130965 5.747366 5.877871 4.951786 5.672251 37 H 8.619758 6.563940 6.821755 6.313120 7.047511 38 H 10.096161 8.353167 8.558792 8.276118 8.864133 39 H 8.632783 7.298041 6.942276 7.075437 7.214466 40 H 6.856772 5.154922 4.629081 4.613519 4.790562 41 H 4.029736 3.826517 2.725396 3.862852 3.818092 42 H 5.547664 6.136989 5.438046 6.176697 6.058999 43 H 5.024640 5.080452 4.701002 5.099553 5.348804 44 H 2.722201 1.091212 2.189401 2.814668 4.226143 45 H 3.300996 1.091336 2.177556 2.731171 4.177299 46 H 6.082142 4.225620 2.786890 2.169896 1.092406 47 H 6.849159 4.711692 3.515118 2.171809 1.093040 48 H 5.881393 4.241643 2.830940 2.174930 1.092708 16 17 18 19 20 16 C 0.000000 17 C 2.433321 0.000000 18 C 2.229695 1.371871 0.000000 19 C 7.740754 6.611449 5.699879 0.000000 20 C 3.597256 2.535838 1.469538 4.230436 0.000000 21 C 4.722830 3.029005 2.502969 3.717952 1.403073 22 C 5.979348 4.406671 3.774514 2.452439 2.424829 23 C 6.327855 5.207199 4.270653 1.429236 2.801201 24 C 5.545034 4.944346 3.764555 2.452854 2.425105 25 C 4.161400 3.763884 2.486768 3.718974 1.402459 26 C 3.865336 6.248179 5.757878 10.295889 6.765829 27 C 4.872882 7.237980 6.553767 10.527728 7.370428 28 C 6.127708 8.531068 7.906743 11.862535 8.750321 29 C 6.579259 8.992338 8.555217 12.914396 9.549922 30 C 5.874877 8.222852 7.968382 12.735884 9.099138 31 C 4.533496 6.861066 6.616157 11.495570 7.771082 32 H 6.766657 7.938121 7.054432 8.902623 7.150118 33 H 5.732907 7.627677 7.224645 11.299236 8.088719 34 H 2.431061 4.181524 3.166408 7.104314 3.778837 35 H 2.119283 4.263773 4.332874 9.803785 5.702936 36 H 3.492117 1.080562 2.215684 6.607512 2.940387 37 H 4.829216 2.742011 2.729825 4.583342 2.163138 38 H 6.866912 5.070021 4.648529 2.674750 3.408171 39 H 6.187050 5.883373 4.634018 2.675891 3.408471 40 H 3.783202 4.034592 2.687245 4.593216 2.152228 41 H 4.889329 7.133894 6.273799 9.762190 6.903709 42 H 7.643478 10.059035 9.631591 13.931793 10.620130 43 H 6.520704 8.784623 8.671304 13.631088 9.876851 44 H 3.383721 5.143320 5.012078 9.889188 6.133636 45 H 2.554146 3.924890 3.538964 8.136070 4.485790 46 H 2.767143 4.797977 4.189081 8.574510 5.085189 47 H 2.690779 4.482566 4.395142 9.433939 5.581217 48 H 3.436310 5.707172 5.403769 10.242322 6.526813 21 22 23 24 25 21 C 0.000000 22 C 1.385203 0.000000 23 C 2.411816 1.402740 0.000000 24 C 2.790074 2.427806 1.401745 0.000000 25 C 2.415414 2.790016 2.411793 1.386223 0.000000 26 C 8.038707 9.080447 9.035664 7.927234 6.716379 27 C 8.702537 9.610725 9.366153 8.144284 7.059328 28 C 10.085832 10.994170 10.725086 9.481187 8.420639 29 C 10.849302 11.857317 11.714449 10.524978 9.383037 30 C 10.333154 11.441164 11.461186 10.366248 9.135303 31 C 8.979322 10.111175 10.192693 9.150226 7.887619 32 H 7.922810 8.373476 8.107658 7.346616 6.837500 33 H 9.103543 10.068833 10.130480 9.229350 8.171979 34 H 5.108963 6.003735 5.850935 4.734188 3.541331 35 H 6.804334 8.074431 8.403727 7.546532 6.171366 36 H 2.932349 4.252802 5.275532 5.288161 4.291225 37 H 1.085076 2.133079 3.389864 3.874912 3.403885 38 H 2.147336 1.084662 2.159171 3.410175 3.874649 39 H 3.874844 3.410468 2.158383 1.084778 2.148391 40 H 3.397309 3.874184 3.395172 2.143040 1.084191 41 H 8.253286 9.046857 8.671149 7.397535 6.413879 42 H 11.926506 12.923482 12.751661 11.541546 10.421505 43 H 11.064669 12.224879 12.327787 11.278527 10.014892 44 H 7.098088 8.256945 8.570623 7.793885 6.557345 45 H 5.425986 6.527667 6.827927 6.109315 4.918583 46 H 6.442098 7.429287 7.308230 6.150774 4.920426 47 H 6.779027 7.935149 8.090048 7.124704 5.812734 48 H 7.832579 8.935468 8.935618 7.822561 6.540381 26 27 28 29 30 26 C 0.000000 27 C 1.395911 0.000000 28 C 2.410304 1.386701 0.000000 29 C 2.829280 2.430473 1.386428 0.000000 30 C 2.445868 2.787276 2.383030 1.391386 0.000000 31 C 1.396727 2.380961 2.724299 2.396730 1.385629 32 H 5.638280 5.629416 6.454802 7.218815 7.226484 33 H 3.163253 3.683967 4.097690 4.094873 3.621599 34 H 3.196219 3.611384 4.996522 5.879398 5.636228 35 H 2.765112 4.043005 5.001110 5.058355 4.105295 36 H 7.302314 8.314190 9.602142 10.032830 9.218689 37 H 8.341786 9.146901 10.517370 11.167266 10.526666 38 H 10.058662 10.634532 12.020274 12.854088 12.391833 39 H 8.150273 8.182506 9.465005 10.601115 10.584260 40 H 5.897490 6.123919 7.462371 8.473588 8.317793 41 H 2.147497 1.082750 2.148322 3.405875 3.869937 42 H 3.913246 3.406977 2.148860 1.084163 2.164793 43 H 3.413056 3.871190 3.380956 2.164689 1.084449 44 H 2.742013 3.991975 4.931935 4.989358 4.054720 45 H 3.462761 4.491334 5.717432 6.141308 5.436164 46 H 3.324130 3.653954 4.733637 5.438520 5.221749 47 H 4.007964 4.727079 5.638553 5.958999 5.404778 48 H 2.666615 3.192120 3.927455 4.234302 3.845799 31 32 33 34 35 31 C 0.000000 32 H 6.485871 0.000000 33 H 3.118429 4.162490 0.000000 34 H 4.435591 5.020115 4.971549 0.000000 35 H 2.833862 7.123859 4.783822 3.479600 0.000000 36 H 7.858928 8.741191 8.550631 5.223977 5.207011 37 H 9.149342 8.377480 9.278895 5.637145 6.817703 38 H 11.045727 9.127313 10.908403 7.027132 8.943013 39 H 9.445618 7.402264 9.505461 5.022532 8.084628 40 H 7.129657 6.475941 7.586009 2.757352 5.630161 41 H 3.369531 5.288568 4.240803 3.171407 4.523045 42 H 3.390734 8.002081 4.862036 6.933426 6.065332 43 H 2.136356 8.015594 4.126205 6.557514 4.577486 44 H 2.809096 5.155182 2.682093 3.643058 2.561363 45 H 4.107629 4.597737 3.789298 2.556657 3.021123 46 H 4.247835 7.419810 6.259222 2.651602 3.062893 47 H 4.427761 8.597277 6.840044 3.881777 2.513497 48 H 3.064321 7.889432 5.745014 3.746688 2.475770 36 37 38 39 40 36 H 0.000000 37 H 2.312881 0.000000 38 H 4.712849 2.457190 0.000000 39 H 6.302130 4.959649 4.305822 0.000000 40 H 4.763119 4.300682 4.958828 2.472911 0.000000 41 H 8.210930 8.808424 10.092376 7.334100 5.433726 42 H 11.095614 12.250375 13.925597 11.576195 9.491763 43 H 9.731311 11.175092 13.144385 11.548671 9.238918 44 H 6.034495 7.109507 9.064452 8.308950 6.115158 45 H 4.830491 5.527188 7.346009 6.681119 4.607138 46 H 5.808967 6.878080 8.454571 6.377213 4.041227 47 H 5.372692 6.965361 8.864419 7.543102 5.155831 48 H 6.703282 8.112592 9.924793 8.087691 5.702720 41 42 43 44 45 41 H 0.000000 42 H 4.291289 0.000000 43 H 4.953930 2.522943 0.000000 44 H 4.477063 5.989583 4.533647 0.000000 45 H 4.567110 7.200579 6.087148 1.772236 0.000000 46 H 3.494834 6.393032 6.056475 4.767274 4.408127 47 H 4.896584 6.872470 5.984037 4.909719 4.823197 48 H 3.556774 5.130747 4.542093 4.415795 4.737552 46 47 48 46 H 0.000000 47 H 1.775401 0.000000 48 H 1.774650 1.771091 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2295883 0.0722156 0.0655257 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2348835057 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-53453.chk" B after Tr= 0.000033 0.000007 -0.000013 Rot= 1.000000 -0.000000 0.000001 -0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40649283. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1490. Iteration 1 A*A^-1 deviation from orthogonality is 2.53D-15 for 1100 308. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1490. Iteration 1 A^-1*A deviation from orthogonality is 2.78D-15 for 3151 1517. Error on total polarization charges = 0.00935 SCF Done: E(RAPF) = -1794.20712089 A.U. after 4 cycles NFock= 4 Conv=0.54D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000067 0.000000217 0.000000076 2 9 0.000000258 0.000000818 0.000000453 3 9 -0.000000018 0.000000690 0.000000098 4 8 -0.000000019 0.000000073 -0.000000051 5 7 0.000000377 -0.000000218 0.000000688 6 7 0.000000242 -0.000000251 0.000000368 7 7 0.000000786 -0.000000202 0.000000762 8 7 -0.000000036 -0.000000067 -0.000000251 9 7 -0.000000441 -0.000001664 -0.000000852 10 6 0.000000403 -0.000000354 0.000000402 11 6 0.000000421 0.000000029 0.000000560 12 6 0.000000354 0.000000252 0.000000323 13 6 0.000000032 0.000000206 0.000000149 14 6 -0.000000025 0.000000381 -0.000000000 15 6 -0.000000320 0.000000642 -0.000000204 16 6 -0.000000255 0.000000182 -0.000000024 17 6 -0.000000163 -0.000000076 -0.000000187 18 6 -0.000000169 -0.000000245 -0.000000227 19 6 -0.000000432 -0.000001362 -0.000000811 20 6 -0.000000198 -0.000000524 -0.000000461 21 6 -0.000000205 -0.000000807 -0.000000292 22 6 -0.000000293 -0.000001029 -0.000000496 23 6 -0.000000244 -0.000001181 -0.000000595 24 6 -0.000000337 -0.000000916 -0.000000567 25 6 -0.000000289 -0.000000562 -0.000000535 26 6 0.000000098 0.000000534 0.000000150 27 6 -0.000000010 0.000000488 0.000000163 28 6 0.000000029 0.000000760 0.000000102 29 6 0.000000154 0.000000951 0.000000380 30 6 0.000000179 0.000000987 0.000000540 31 6 0.000000192 0.000000772 0.000000280 32 1 0.000000466 -0.000000647 0.000000506 33 1 0.000000495 0.000000325 0.000000672 34 1 -0.000000089 -0.000000043 -0.000000096 35 1 0.000000073 0.000000613 0.000000163 36 1 -0.000000163 -0.000000175 -0.000000196 37 1 -0.000000107 -0.000000745 -0.000000268 38 1 -0.000000240 -0.000001216 -0.000000511 39 1 -0.000000420 -0.000000955 -0.000000730 40 1 -0.000000294 -0.000000477 -0.000000464 41 1 -0.000000066 0.000000309 0.000000014 42 1 0.000000159 0.000001144 0.000000400 43 1 0.000000292 0.000001188 0.000000564 44 1 0.000000360 0.000000284 0.000000562 45 1 0.000000257 -0.000000036 0.000000256 46 1 -0.000000312 0.000000444 -0.000000333 47 1 -0.000000310 0.000000688 -0.000000309 48 1 -0.000000236 0.000000771 -0.000000168 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001664 RMS 0.000000498 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000148 RMS 0.000000039 Search for a local minimum. Step number 107 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 8 9 10 11 12 13 14 15 16 17 18 19 20 21 107 DE= 5.05D-11 DEPred=-2.51D-11 R=-2.01D+00 Trust test=-2.01D+00 RLast= 1.23D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 -1 -1 0 0 -1 -1 0 -1 -1 0 0 -1 0 -1 0 0 ITU= -1 -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 0 -1 -1 0 ITU= 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 0 ITU= 0 -1 0 0 -1 0 0 0 0 0 0 0 0 0 1 0 0 1 1 -1 Eigenvalues --- 0.00213 0.00252 0.00309 0.00390 0.00535 Eigenvalues --- 0.00805 0.00943 0.01265 0.01461 0.01639 Eigenvalues --- 0.01795 0.01929 0.02046 0.02068 0.02074 Eigenvalues --- 0.02129 0.02142 0.02153 0.02175 0.02186 Eigenvalues --- 0.02195 0.02202 0.02213 0.02229 0.02234 Eigenvalues --- 0.02255 0.02264 0.02291 0.02298 0.02413 Eigenvalues --- 0.02475 0.02496 0.03116 0.04582 0.04697 Eigenvalues --- 0.04874 0.05086 0.05496 0.05560 0.05580 Eigenvalues --- 0.05858 0.06074 0.06150 0.06630 0.07332 Eigenvalues --- 0.07386 0.08458 0.08594 0.09900 0.12600 Eigenvalues --- 0.15122 0.15507 0.15740 0.15943 0.15957 Eigenvalues --- 0.15994 0.16001 0.16002 0.16010 0.16018 Eigenvalues --- 0.16025 0.16116 0.16191 0.16979 0.18545 Eigenvalues --- 0.19063 0.19333 0.20751 0.22009 0.22068 Eigenvalues --- 0.22146 0.22795 0.23012 0.23380 0.23751 Eigenvalues --- 0.23979 0.24464 0.24676 0.24851 0.24975 Eigenvalues --- 0.25079 0.25173 0.25805 0.26366 0.26574 Eigenvalues --- 0.27220 0.28504 0.29399 0.30052 0.31059 Eigenvalues --- 0.32182 0.33567 0.34447 0.34492 0.34528 Eigenvalues --- 0.34630 0.34698 0.34813 0.34993 0.35353 Eigenvalues --- 0.35415 0.35437 0.35464 0.35496 0.35571 Eigenvalues --- 0.35687 0.35981 0.36105 0.36493 0.36971 Eigenvalues --- 0.39642 0.40839 0.41269 0.42065 0.42339 Eigenvalues --- 0.42877 0.44095 0.45320 0.45575 0.46569 Eigenvalues --- 0.46770 0.46835 0.47134 0.47346 0.47544 Eigenvalues --- 0.47929 0.48445 0.49238 0.51200 0.51372 Eigenvalues --- 0.52449 0.53689 0.54049 0.56172 0.59253 Eigenvalues --- 0.65004 0.67464 1.26623 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 107 106 105 104 103 102 101 100 99 98 RFO step: Lambda=-2.93378201D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.13020946D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002581 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28399 -0.00000 0.00000 -0.00000 -0.00000 3.28399 R2 3.24078 -0.00000 0.00000 -0.00000 -0.00000 3.24078 R3 2.56040 -0.00000 0.00000 -0.00000 -0.00000 2.56039 R4 2.54003 0.00000 0.00000 -0.00000 -0.00000 2.54003 R5 2.65202 -0.00000 0.00000 -0.00000 -0.00000 2.65202 R6 1.84701 0.00000 0.00000 -0.00000 -0.00000 1.84701 R7 2.55187 -0.00000 0.00000 -0.00000 -0.00000 2.55187 R8 2.54375 0.00000 0.00000 0.00000 0.00000 2.54375 R9 2.73198 -0.00000 0.00000 -0.00000 -0.00000 2.73198 R10 2.49770 -0.00000 0.00000 0.00000 0.00000 2.49770 R11 2.56659 -0.00000 0.00000 -0.00000 -0.00000 2.56659 R12 2.49785 0.00000 0.00000 0.00000 0.00000 2.49786 R13 2.46561 0.00000 0.00000 0.00000 0.00000 2.46561 R14 2.60519 0.00000 0.00000 0.00000 0.00000 2.60519 R15 2.19787 0.00000 0.00000 0.00000 0.00000 2.19787 R16 2.04441 -0.00000 0.00000 -0.00000 -0.00000 2.04441 R17 2.04293 0.00000 0.00000 0.00000 0.00000 2.04293 R18 2.93706 0.00000 0.00000 0.00000 0.00000 2.93706 R19 2.06209 -0.00000 0.00000 -0.00000 -0.00000 2.06209 R20 2.06233 -0.00000 0.00000 -0.00000 -0.00000 2.06233 R21 2.95973 0.00000 0.00000 -0.00000 -0.00000 2.95973 R22 2.88182 0.00000 0.00000 0.00000 0.00000 2.88182 R23 2.89967 -0.00000 0.00000 0.00000 0.00000 2.89967 R24 2.84265 0.00000 0.00000 0.00000 0.00000 2.84265 R25 2.06638 -0.00000 0.00000 -0.00000 -0.00000 2.06638 R26 2.06435 0.00000 0.00000 0.00000 0.00000 2.06435 R27 2.06555 -0.00000 0.00000 -0.00000 -0.00000 2.06555 R28 2.06492 0.00000 0.00000 -0.00000 -0.00000 2.06492 R29 2.59246 0.00000 0.00000 0.00000 0.00000 2.59246 R30 2.04197 0.00000 0.00000 -0.00000 -0.00000 2.04197 R31 2.77702 0.00000 0.00000 0.00000 0.00000 2.77702 R32 2.70086 -0.00000 0.00000 -0.00000 -0.00000 2.70086 R33 2.65142 0.00000 0.00000 0.00000 0.00000 2.65142 R34 2.65026 0.00000 0.00000 0.00000 0.00000 2.65026 R35 2.61765 -0.00000 0.00000 -0.00000 -0.00000 2.61765 R36 2.05050 -0.00000 0.00000 -0.00000 -0.00000 2.05050 R37 2.65080 0.00000 0.00000 0.00000 0.00000 2.65080 R38 2.04971 -0.00000 0.00000 -0.00000 -0.00000 2.04971 R39 2.64891 -0.00000 0.00000 -0.00000 -0.00000 2.64891 R40 2.61958 0.00000 0.00000 0.00000 0.00000 2.61958 R41 2.04993 0.00000 0.00000 -0.00000 -0.00000 2.04993 R42 2.04882 -0.00000 0.00000 -0.00000 -0.00000 2.04882 R43 2.63789 -0.00000 0.00000 -0.00000 -0.00000 2.63789 R44 2.63943 0.00000 0.00000 -0.00000 -0.00000 2.63943 R45 2.62049 0.00000 0.00000 0.00000 0.00000 2.62049 R46 2.04610 0.00000 0.00000 0.00000 0.00000 2.04610 R47 2.61997 -0.00000 0.00000 -0.00000 -0.00000 2.61997 R48 2.62934 0.00000 0.00000 0.00000 0.00000 2.62934 R49 2.04877 0.00000 0.00000 0.00000 0.00000 2.04877 R50 2.61846 -0.00000 0.00000 -0.00000 -0.00000 2.61846 R51 2.04931 0.00000 0.00000 -0.00000 -0.00000 2.04931 A1 1.56409 0.00000 0.00000 0.00000 0.00000 1.56409 A2 1.85758 -0.00000 0.00000 -0.00000 -0.00000 1.85758 A3 1.91338 -0.00000 0.00000 0.00000 0.00000 1.91338 A4 2.11061 -0.00000 0.00000 -0.00000 -0.00000 2.11061 A5 2.25878 0.00000 0.00000 0.00000 0.00000 2.25878 A6 1.78733 0.00000 0.00000 0.00000 0.00000 1.78734 A7 1.78476 -0.00000 0.00000 0.00000 0.00000 1.78476 A8 1.96107 -0.00000 0.00000 0.00000 0.00000 1.96107 A9 2.01072 0.00000 0.00000 -0.00000 -0.00000 2.01072 A10 2.12132 -0.00000 0.00000 -0.00000 -0.00000 2.12132 A11 2.15113 -0.00000 0.00000 0.00000 0.00000 2.15113 A12 1.92858 -0.00000 0.00000 -0.00000 -0.00000 1.92858 A13 2.14607 0.00000 0.00000 0.00000 0.00000 2.14607 A14 2.20848 0.00000 0.00000 0.00000 0.00000 2.20848 A15 1.96939 -0.00000 0.00000 -0.00000 -0.00000 1.96939 A16 1.89858 0.00000 0.00000 0.00000 0.00000 1.89858 A17 1.85784 -0.00000 0.00000 -0.00000 -0.00000 1.85784 A18 1.92835 0.00000 0.00000 0.00000 0.00000 1.92835 A19 1.91199 0.00000 0.00000 -0.00000 -0.00000 1.91199 A20 1.89515 -0.00000 0.00000 0.00000 0.00000 1.89515 A21 1.91794 -0.00000 0.00000 -0.00000 -0.00000 1.91794 A22 1.92584 -0.00000 0.00000 0.00000 0.00000 1.92584 A23 1.87165 0.00000 0.00000 -0.00000 -0.00000 1.87165 A24 1.90699 0.00000 0.00000 0.00000 0.00000 1.90699 A25 1.91502 -0.00000 0.00000 0.00000 0.00000 1.91502 A26 1.92623 -0.00000 0.00000 -0.00000 -0.00000 1.92623 A27 1.94689 -0.00000 0.00000 0.00000 0.00000 1.94689 A28 1.92833 0.00000 0.00000 0.00000 0.00000 1.92833 A29 1.88421 0.00000 0.00000 -0.00000 -0.00000 1.88421 A30 1.91082 -0.00000 0.00000 -0.00000 -0.00000 1.91082 A31 1.90224 0.00000 0.00000 -0.00000 -0.00000 1.90224 A32 1.89015 0.00000 0.00000 -0.00000 -0.00000 1.89015 A33 1.92431 -0.00000 0.00000 -0.00000 -0.00000 1.92431 A34 1.92629 0.00000 0.00000 0.00000 0.00000 1.92629 A35 1.93095 0.00000 0.00000 0.00000 0.00000 1.93096 A36 1.89643 -0.00000 0.00000 -0.00000 -0.00000 1.89643 A37 1.89567 -0.00000 0.00000 0.00000 0.00000 1.89567 A38 1.88930 -0.00000 0.00000 -0.00000 -0.00000 1.88930 A39 1.98177 0.00000 0.00000 0.00000 0.00000 1.98177 A40 2.14274 0.00000 0.00000 -0.00000 -0.00000 2.14274 A41 2.15838 -0.00000 0.00000 0.00000 0.00000 2.15838 A42 1.92822 -0.00000 0.00000 0.00000 0.00000 1.92822 A43 2.10590 -0.00000 0.00000 -0.00000 -0.00000 2.10590 A44 2.24879 0.00000 0.00000 0.00000 0.00000 2.24879 A45 1.98955 -0.00000 0.00000 -0.00000 -0.00000 1.98955 A46 2.08860 -0.00000 0.00000 0.00000 0.00000 2.08861 A47 2.20493 0.00000 0.00000 0.00000 0.00000 2.20493 A48 2.11548 0.00000 0.00000 0.00000 0.00000 2.11548 A49 2.09345 0.00000 0.00000 0.00000 0.00000 2.09345 A50 2.07426 -0.00000 0.00000 -0.00000 -0.00000 2.07426 A51 2.10897 0.00000 0.00000 0.00000 0.00000 2.10897 A52 2.09847 0.00000 0.00000 0.00000 0.00000 2.09847 A53 2.07560 -0.00000 0.00000 -0.00000 -0.00000 2.07560 A54 2.09063 0.00000 0.00000 0.00000 0.00000 2.09063 A55 2.09951 -0.00000 0.00000 -0.00000 -0.00000 2.09951 A56 2.09301 0.00000 0.00000 0.00000 0.00000 2.09301 A57 2.09417 0.00000 0.00000 -0.00000 -0.00000 2.09417 A58 2.09597 0.00000 0.00000 0.00000 0.00000 2.09597 A59 2.09304 -0.00000 0.00000 -0.00000 -0.00000 2.09304 A60 2.09057 0.00000 0.00000 0.00000 0.00000 2.09057 A61 2.09303 0.00000 0.00000 0.00000 0.00000 2.09303 A62 2.09958 -0.00000 0.00000 -0.00000 -0.00000 2.09958 A63 2.10886 0.00000 0.00000 0.00000 0.00000 2.10886 A64 2.08274 0.00000 0.00000 0.00000 0.00000 2.08274 A65 2.09156 -0.00000 0.00000 -0.00000 -0.00000 2.09156 A66 2.09976 -0.00000 0.00000 -0.00000 -0.00000 2.09976 A67 2.14152 0.00000 0.00000 0.00000 0.00000 2.14152 A68 2.04182 -0.00000 0.00000 0.00000 0.00000 2.04182 A69 2.09510 0.00000 0.00000 0.00000 0.00000 2.09510 A70 2.08655 -0.00000 0.00000 -0.00000 -0.00000 2.08655 A71 2.10154 0.00000 0.00000 0.00000 0.00000 2.10154 A72 2.07013 0.00000 0.00000 -0.00000 -0.00000 2.07013 A73 2.07623 0.00000 0.00000 0.00000 0.00000 2.07623 A74 2.13682 -0.00000 0.00000 -0.00000 -0.00000 2.13682 A75 2.06226 0.00000 0.00000 0.00000 0.00000 2.06226 A76 2.10090 -0.00000 0.00000 0.00000 0.00000 2.10090 A77 2.12003 -0.00000 0.00000 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0.00000 0.00000 0.00000 0.00106 D121 3.13882 -0.00000 0.00000 0.00000 0.00000 3.13882 D122 -0.00061 0.00000 0.00000 0.00000 0.00000 -0.00061 D123 -0.00349 -0.00000 0.00000 0.00000 0.00000 -0.00349 D124 3.14026 0.00000 0.00000 0.00000 0.00000 3.14026 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000153 0.000006 NO RMS Displacement 0.000026 0.000004 NO Predicted change in Energy=-1.384382D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965005 7.977806 6.696179 2 9 0 -2.000556 10.814037 2.790446 3 9 0 2.384586 9.355869 -0.047435 4 8 0 1.084285 8.430112 4.473324 5 7 0 1.112236 11.209731 5.093614 6 7 0 2.117104 10.937281 5.953598 7 7 0 2.694613 12.634658 4.573019 8 7 0 -0.488044 7.380433 6.491700 9 7 0 3.764726 4.202469 11.976112 10 6 0 3.038855 11.816495 5.601010 11 6 0 1.474432 12.219235 4.280170 12 6 0 -0.110568 10.438704 5.111381 13 6 0 -0.054000 9.196428 4.179093 14 6 0 -1.351653 8.342120 4.377333 15 6 0 -1.365909 7.116381 3.454370 16 6 0 -1.473551 7.894174 5.808173 17 6 0 -2.183210 7.277919 8.052647 18 6 0 -0.863214 7.031637 7.771603 19 6 0 2.980870 4.684906 11.265097 20 6 0 0.124511 6.436285 8.682369 21 6 0 -0.109848 6.366549 10.063972 22 6 0 0.820455 5.791089 10.913777 23 6 0 2.016714 5.277022 10.391875 24 6 0 2.266436 5.348607 9.014413 25 6 0 1.326453 5.923452 8.173224 26 6 0 0.067771 9.647530 2.727444 27 6 0 1.184453 9.289981 1.969982 28 6 0 1.297008 9.716444 0.655296 29 6 0 0.330561 10.498856 0.042111 30 6 0 -0.788114 10.862854 0.785095 31 6 0 -0.898401 10.436320 2.098820 32 1 0 3.991812 11.872387 6.110090 33 1 0 0.826402 12.616657 3.511520 34 1 0 0.907645 7.989449 5.327673 35 1 0 -2.211413 8.975232 4.141369 36 1 0 -2.733404 7.070022 8.959112 37 1 0 -1.019847 6.780929 10.485376 38 1 0 0.631557 5.744490 11.980847 39 1 0 3.191780 4.951552 8.610890 40 1 0 1.515275 5.972384 7.106724 41 1 0 1.959303 8.679498 2.416374 42 1 0 0.452548 10.813414 -0.988219 43 1 0 -1.576571 11.472910 0.358251 44 1 0 -0.940309 11.089430 4.830616 45 1 0 -0.256499 10.114580 6.143205 46 1 0 -0.483928 6.497377 3.634079 47 1 0 -2.259255 6.513445 3.636412 48 1 0 -1.368449 7.423871 2.405822 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.922309 0.000000 3 F 8.717426 5.423033 0.000000 4 O 4.641381 4.246342 4.794275 0.000000 5 N 5.444029 3.892381 5.611245 2.848126 0.000000 6 N 5.927711 5.193827 6.211668 3.089308 1.350393 7 N 7.630554 5.341988 5.674079 4.503477 2.192111 8 N 2.556170 5.270352 7.410441 2.765481 4.379390 9 N 9.349873 12.701486 13.154011 9.019398 10.173799 10 C 7.209804 5.856608 6.195780 4.069351 2.082660 11 C 6.598139 4.033535 5.268341 3.814051 1.346097 12 C 4.088449 3.016565 5.831956 2.422651 1.445700 13 C 4.036672 2.886880 4.882178 1.403391 2.499969 14 C 2.848276 3.008265 5.879264 2.439416 3.847987 15 C 3.715977 3.810018 5.598586 2.961015 5.058047 16 C 1.737810 4.232022 7.163094 2.934549 4.264951 17 C 1.714949 6.342574 9.528587 4.981529 5.922414 18 C 2.543481 6.357045 8.779956 4.077638 5.341395 19 C 8.189727 11.584496 12.253442 7.984471 9.173458 20 C 3.983259 7.641687 9.478470 4.755268 6.053144 21 C 4.700010 8.732646 10.835072 6.077795 7.046585 22 C 6.074502 9.958746 11.631954 6.965163 7.957457 23 C 6.765347 10.226373 11.213899 6.770572 8.005416 24 C 6.297212 9.317505 9.909046 5.613790 7.145461 25 C 4.981832 7.997569 8.971086 4.475629 6.121653 26 C 5.266552 2.375434 3.626658 2.358708 3.021612 27 C 6.424698 3.624940 2.348326 2.648797 3.667115 28 C 7.594728 4.078909 1.344125 4.034506 4.686439 29 C 7.841752 3.617567 2.352329 4.948075 5.160818 30 C 6.928439 2.343892 3.609727 4.798660 4.721757 31 C 5.608106 1.354903 4.068389 3.687029 3.689122 32 H 7.994283 6.931710 6.843329 4.793952 3.124786 33 H 6.784966 3.429442 5.072163 4.303340 2.136391 34 H 4.107355 4.782619 5.739359 0.977393 3.235252 35 H 2.844260 2.291431 6.230102 3.356930 4.116600 36 H 2.449199 7.253079 10.608337 6.045403 6.846037 37 H 4.424270 8.742979 11.364884 6.579661 7.295968 38 H 6.771312 10.820896 12.680487 7.986265 8.805333 39 H 7.122523 9.757389 9.747624 5.801841 7.473990 40 H 4.925767 7.377867 7.961512 3.627806 5.625376 41 H 6.561853 4.514052 2.590116 2.249198 3.779843 42 H 8.875265 4.505112 2.596591 5.992302 6.130331 43 H 7.369725 2.555279 4.509679 5.768241 5.451845 44 H 4.154748 2.315655 6.152686 3.361341 2.072820 45 H 3.493936 3.843431 6.773109 2.724636 2.043143 46 H 4.209973 4.652465 5.472923 2.626611 5.185003 47 H 3.464767 4.390635 6.573839 3.943766 5.962004 48 H 4.611183 3.469975 4.882249 3.361992 5.264101 6 7 8 9 10 6 N 0.000000 7 N 2.262875 0.000000 8 N 4.441567 6.435645 0.000000 9 N 9.183845 11.271767 7.633104 0.000000 10 C 1.321727 1.358182 5.736810 9.957017 0.000000 11 C 2.203814 1.321808 5.670642 11.346431 2.086681 12 C 2.433194 3.602928 3.376506 10.051520 3.472307 13 C 3.300474 4.419443 2.972270 10.015777 4.295620 14 C 4.609962 5.902241 2.478147 10.052635 5.731076 15 C 5.742543 6.941945 3.172656 10.365055 6.789778 16 C 4.708976 6.432059 1.304747 8.894476 5.982419 17 C 6.024088 8.037140 2.306654 7.760793 7.340243 18 C 5.238463 7.367694 1.378609 6.862937 6.544653 19 C 8.249261 10.395403 6.487260 1.163064 9.107404 20 C 5.628106 7.868418 2.462858 5.393499 6.850900 21 C 6.538048 8.792312 3.732576 4.832375 7.715846 22 C 7.264156 9.515888 4.877802 3.510128 8.333806 23 C 7.193532 9.404969 5.090139 2.592299 8.170793 24 C 6.373709 8.543761 4.252006 3.511433 7.354015 25 C 5.539887 7.737805 2.871013 4.834140 6.654064 26 C 4.033769 4.385132 4.429253 11.351388 4.667883 27 C 4.410514 4.499250 5.185513 11.517951 4.796504 28 C 5.498637 5.081125 6.535057 12.831774 5.648392 29 C 6.191093 5.538910 7.210539 13.923302 6.322372 30 C 5.929524 5.442154 6.691983 13.795938 6.224802 31 C 4.919710 4.885090 5.366957 12.576428 5.447220 32 H 2.100819 2.150900 6.355500 9.658644 1.081856 33 H 3.232641 2.148794 6.166627 12.291526 3.146614 34 H 3.247197 5.033957 1.916718 8.167366 4.388969 35 H 5.086243 6.135699 3.322264 10.948821 6.145620 36 H 6.893202 8.925601 3.350541 7.716919 8.192975 37 H 6.903095 9.111493 4.073287 5.635857 8.104752 38 H 8.093186 10.325044 5.836142 3.492077 9.130534 39 H 6.636646 8.693774 4.891986 3.494869 7.497347 40 H 5.132455 7.224707 2.524707 5.648324 6.224316 41 H 4.199338 4.564547 4.928017 10.709431 4.598705 42 H 7.139672 6.266671 8.283675 14.924778 7.149343 43 H 6.725924 6.112033 7.453352 14.709298 6.993335 44 H 3.260676 3.958123 4.089059 10.982973 4.117751 45 H 2.519281 4.186327 2.765976 9.227464 3.748313 46 H 5.644314 6.975023 2.990954 9.638837 6.676214 47 H 6.640195 7.930151 3.470090 10.544171 7.749320 48 H 6.089322 6.953957 4.179881 11.327725 6.994906 11 12 13 14 15 11 C 0.000000 12 C 2.524565 0.000000 13 C 3.388759 1.554224 0.000000 14 C 4.798773 2.544560 1.566220 0.000000 15 C 5.898187 3.919107 2.563772 1.534438 0.000000 16 C 5.452665 2.969491 2.522874 1.504267 2.481317 17 C 7.212943 4.789306 4.818572 3.915603 4.673139 18 C 6.675768 4.387638 4.271684 3.671105 4.347227 19 C 10.383866 8.973929 8.931726 8.921169 9.263585 20 C 7.392169 5.369039 5.284861 4.934026 5.478673 21 C 8.379514 6.411755 6.530172 6.146774 6.769547 22 C 9.260319 7.492325 7.597170 7.345129 7.885388 23 C 9.265060 7.684524 7.632055 7.544232 7.934378 24 C 8.381281 6.840534 6.600794 6.599561 6.872629 25 C 7.403692 5.641580 5.345195 5.237461 5.562327 26 C 3.317126 2.518118 1.524993 2.537911 2.998429 27 C 3.741870 3.586785 2.534302 3.622928 3.665009 28 C 4.408532 4.728596 3.809564 4.770506 4.656852 29 C 4.714795 5.088783 4.354173 5.125964 5.095357 30 C 4.378862 4.399513 3.851638 4.424460 4.636263 31 C 3.683397 3.113874 2.564737 3.127736 3.616362 32 H 3.131471 4.458967 5.220929 6.634595 7.640524 33 H 1.081069 2.860236 3.594263 4.874959 5.921362 34 H 4.394269 2.661276 1.923745 2.476277 3.072549 35 H 4.912054 2.737923 2.169051 1.093480 2.154570 36 H 8.130978 5.747376 5.877874 4.951785 5.672246 37 H 8.619813 6.563987 6.821781 6.313129 7.047505 38 H 10.096197 8.353201 8.558811 8.276124 8.864128 39 H 8.632708 7.298007 6.942254 7.075432 7.214479 40 H 6.856692 5.154879 4.629051 4.613513 4.790578 41 H 4.029711 3.826517 2.725396 3.862850 3.818089 42 H 5.547658 6.136989 5.438046 6.176697 6.058997 43 H 5.024647 5.080452 4.701003 5.099555 5.348802 44 H 2.722209 1.091211 2.189402 2.814673 4.226146 45 H 3.300999 1.091336 2.177555 2.731169 4.177298 46 H 6.082127 4.225621 2.786890 2.169896 1.092406 47 H 6.849153 4.711693 3.515118 2.171809 1.093040 48 H 5.881384 4.241643 2.830941 2.174930 1.092708 16 17 18 19 20 16 C 0.000000 17 C 2.433321 0.000000 18 C 2.229695 1.371871 0.000000 19 C 7.740755 6.611450 5.699880 0.000000 20 C 3.597256 2.535839 1.469538 4.230436 0.000000 21 C 4.722833 3.029002 2.502970 3.717951 1.403073 22 C 5.979350 4.406670 3.774515 2.452439 2.424829 23 C 6.327856 5.207201 4.270654 1.429236 2.801202 24 C 5.545033 4.944350 3.764556 2.452854 2.425106 25 C 4.161399 3.763889 2.486768 3.718974 1.402459 26 C 3.865336 6.248181 5.757879 10.295887 6.765830 27 C 4.872881 7.237980 6.553767 10.527724 7.370427 28 C 6.127708 8.531068 7.906742 11.862531 8.750320 29 C 6.579260 8.992339 8.555218 12.914393 9.549921 30 C 5.874878 8.222856 7.968385 12.735883 9.099139 31 C 4.533498 6.861070 6.616160 11.495570 7.771084 32 H 6.766648 7.938108 7.054414 8.902583 7.150093 33 H 5.732909 7.627695 7.224650 11.299220 8.088717 34 H 2.431060 4.181524 3.166408 7.104314 3.778836 35 H 2.119283 4.263773 4.332874 9.803785 5.702936 36 H 3.492116 1.080562 2.215686 6.607516 2.940390 37 H 4.829222 2.742003 2.729826 4.583340 2.163138 38 H 6.866916 5.070017 4.648529 2.674750 3.408171 39 H 6.187048 5.883378 4.634019 2.675892 3.408471 40 H 3.783199 4.034599 2.687246 4.593216 2.152228 41 H 4.889327 7.133892 6.273797 9.762185 6.903706 42 H 7.643479 10.059036 9.631592 13.931790 10.620130 43 H 6.520707 8.784628 8.671308 13.631088 9.876853 44 H 3.383730 5.143336 5.012089 9.889192 6.133646 45 H 2.554147 3.924899 3.538972 8.136074 4.485797 46 H 2.767143 4.797974 4.189081 8.574516 5.085191 47 H 2.690778 4.482559 4.395140 9.433944 5.581217 48 H 3.436310 5.707169 5.403769 10.242327 6.526815 21 22 23 24 25 21 C 0.000000 22 C 1.385203 0.000000 23 C 2.411816 1.402741 0.000000 24 C 2.790073 2.427805 1.401745 0.000000 25 C 2.415414 2.790015 2.411793 1.386223 0.000000 26 C 8.038721 9.080459 9.035664 7.927222 6.716365 27 C 8.702548 9.610734 9.366150 8.144269 7.059312 28 C 10.085843 10.994178 10.725084 9.481172 8.420624 29 C 10.849314 11.857327 11.714447 10.524964 9.383023 30 C 10.333168 11.441175 11.461186 10.366237 9.135291 31 C 8.979337 10.111187 10.192694 9.150215 7.887607 32 H 7.922818 8.373476 8.107621 7.346544 6.837433 33 H 9.103573 10.068855 10.130468 9.229306 8.171936 34 H 5.108975 6.003745 5.850935 4.734175 3.541314 35 H 6.804339 8.074435 8.403728 7.546529 6.171363 36 H 2.932343 4.252799 5.275536 5.288169 4.291233 37 H 1.085076 2.133078 3.389864 3.874911 3.403885 38 H 2.147335 1.084662 2.159171 3.410174 3.874649 39 H 3.874843 3.410468 2.158383 1.084778 2.148391 40 H 3.397309 3.874183 3.395171 2.143039 1.084191 41 H 8.253295 9.046864 8.671145 7.397519 6.413861 42 H 11.926518 12.923492 12.751659 11.541532 10.421492 43 H 11.064684 12.224892 12.327788 11.278517 10.014881 44 H 7.098119 8.256971 8.570629 7.793871 6.557330 45 H 5.426017 6.527692 6.827932 6.109299 4.918564 46 H 6.442094 7.429285 7.308235 6.150786 4.920438 47 H 6.779016 7.935141 8.090052 7.124719 5.812750 48 H 7.832578 8.935468 8.935622 7.822569 6.540389 26 27 28 29 30 26 C 0.000000 27 C 1.395910 0.000000 28 C 2.410304 1.386701 0.000000 29 C 2.829280 2.430473 1.386428 0.000000 30 C 2.445868 2.787276 2.383030 1.391386 0.000000 31 C 1.396727 2.380961 2.724299 2.396730 1.385629 32 H 5.638295 5.629438 6.454830 7.218844 7.226508 33 H 3.163228 3.683926 4.097648 4.094843 3.621585 34 H 3.196218 3.611383 4.996521 5.879397 5.636228 35 H 2.765113 4.043005 5.001112 5.058357 4.105298 36 H 7.302316 8.314190 9.602142 10.032831 9.218692 37 H 8.341811 9.146923 10.517392 11.167289 10.526692 38 H 10.058680 10.634548 12.020289 12.854105 12.391851 39 H 8.150250 8.182480 9.464979 10.601091 10.584238 40 H 5.897462 6.123888 7.462342 8.473562 8.317769 41 H 2.147496 1.082750 2.148322 3.405875 3.869937 42 H 3.913246 3.406977 2.148860 1.084163 2.164793 43 H 3.413056 3.871190 3.380956 2.164689 1.084449 44 H 2.742013 3.991973 4.931934 4.989355 4.054718 45 H 3.462761 4.491335 5.717433 6.141307 5.436163 46 H 3.324127 3.653949 4.733632 5.438516 5.221745 47 H 4.007962 4.727077 5.638551 5.958997 5.404778 48 H 2.666614 3.192119 3.927453 4.234300 3.845796 31 32 33 34 35 31 C 0.000000 32 H 6.485889 0.000000 33 H 3.118419 4.162490 0.000000 34 H 4.435591 5.020106 4.971526 0.000000 35 H 2.833864 7.123858 4.783827 3.479599 0.000000 36 H 7.858932 8.741176 8.550652 5.223977 5.207010 37 H 9.149368 8.377516 9.278956 5.637166 6.817713 38 H 11.045746 9.127333 10.908444 7.027147 8.943019 39 H 9.445598 7.402162 9.505389 5.022510 8.084622 40 H 7.129633 6.475843 7.585935 2.757316 5.630154 41 H 3.369531 5.288588 4.240758 3.171405 4.523045 42 H 3.390734 8.002113 4.862006 6.933425 6.065334 43 H 2.136356 8.015617 4.126202 6.557514 4.577489 44 H 2.809095 5.155180 2.682108 3.643059 2.561367 45 H 4.107627 4.597730 3.789305 2.556659 3.021117 46 H 4.247832 7.419811 6.259199 2.651606 3.062893 47 H 4.427760 8.597277 6.840035 3.881779 2.513497 48 H 3.064318 7.889442 5.744995 3.746691 2.475770 36 37 38 39 40 36 H 0.000000 37 H 2.312863 0.000000 38 H 4.712842 2.457188 0.000000 39 H 6.302141 4.959648 4.305822 0.000000 40 H 4.763132 4.300683 4.958827 2.472909 0.000000 41 H 8.210928 8.808444 10.092390 7.334072 5.433692 42 H 11.095616 12.250398 13.925614 11.576170 9.491737 43 H 9.731316 11.175119 13.144405 11.548651 9.238896 44 H 6.034511 7.109558 9.064489 8.308922 6.115123 45 H 4.830500 5.527239 7.346046 6.681089 4.607097 46 H 5.808963 6.878072 8.454566 6.377229 4.041250 47 H 5.372684 6.965342 8.864405 7.543124 5.155860 48 H 6.703278 8.112589 9.924790 8.087702 5.702733 41 42 43 44 45 41 H 0.000000 42 H 4.291289 0.000000 43 H 4.953930 2.522942 0.000000 44 H 4.477062 5.989581 4.533645 0.000000 45 H 4.567111 7.200578 6.087146 1.772236 0.000000 46 H 3.494829 6.393027 6.056471 4.767278 4.408128 47 H 4.896581 6.872469 5.984037 4.909724 4.823196 48 H 3.556774 5.130745 4.542090 4.415797 4.737550 46 47 48 46 H 0.000000 47 H 1.775401 0.000000 48 H 1.774650 1.771091 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2295882 0.0722157 0.0655256 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2351386601 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-53453.chk" B after Tr= -0.000023 -0.000006 0.000010 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40649283. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 3479. Iteration 1 A*A^-1 deviation from orthogonality is 4.44D-15 for 2273 260. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 3479. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 2125 320. Error on total polarization charges = 0.00935 SCF Done: E(RAPF) = -1794.20712089 A.U. after 4 cycles NFock= 4 Conv=0.43D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000081 0.000000232 0.000000041 2 9 0.000000268 0.000000793 0.000000463 3 9 -0.000000031 0.000000709 0.000000079 4 8 -0.000000007 0.000000063 -0.000000232 5 7 0.000000311 0.000000144 0.000000319 6 7 0.000000509 -0.000000449 0.000000541 7 7 0.000000293 -0.000000156 0.000000567 8 7 -0.000000194 -0.000000043 -0.000000185 9 7 -0.000000479 -0.000001639 -0.000000901 10 6 0.000000469 -0.000000504 0.000000524 11 6 0.000000570 0.000000080 0.000000677 12 6 0.000000320 0.000000000 0.000000299 13 6 0.000000137 0.000000442 0.000000153 14 6 -0.000000028 0.000000300 0.000000015 15 6 -0.000000257 0.000000614 -0.000000175 16 6 -0.000000059 0.000000193 -0.000000111 17 6 -0.000000059 -0.000000046 -0.000000272 18 6 -0.000000145 -0.000000343 -0.000000014 19 6 -0.000000280 -0.000001473 -0.000000656 20 6 -0.000000218 -0.000000518 -0.000000395 21 6 -0.000000176 -0.000000732 -0.000000498 22 6 -0.000000210 -0.000001038 -0.000000536 23 6 -0.000000424 -0.000001081 -0.000000620 24 6 -0.000000444 -0.000000872 -0.000000722 25 6 -0.000000304 -0.000000654 -0.000000429 26 6 0.000000145 0.000000508 0.000000216 27 6 0.000000078 0.000000477 0.000000079 28 6 -0.000000015 0.000000718 0.000000231 29 6 0.000000201 0.000000979 0.000000323 30 6 0.000000219 0.000000992 0.000000445 31 6 0.000000060 0.000000828 0.000000354 32 1 0.000000520 -0.000000624 0.000000518 33 1 0.000000578 0.000000261 0.000000788 34 1 -0.000000121 -0.000000122 0.000000082 35 1 0.000000025 0.000000647 0.000000133 36 1 -0.000000091 -0.000000221 -0.000000153 37 1 -0.000000121 -0.000000685 -0.000000262 38 1 -0.000000213 -0.000001204 -0.000000490 39 1 -0.000000418 -0.000000991 -0.000000700 40 1 -0.000000321 -0.000000479 -0.000000498 41 1 -0.000000083 0.000000336 -0.000000011 42 1 0.000000158 0.000001130 0.000000417 43 1 0.000000271 0.000001185 0.000000583 44 1 0.000000335 0.000000299 0.000000449 45 1 0.000000211 -0.000000002 0.000000362 46 1 -0.000000327 0.000000462 -0.000000341 47 1 -0.000000337 0.000000686 -0.000000296 48 1 -0.000000232 0.000000798 -0.000000158 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001639 RMS 0.000000500 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000228 RMS 0.000000043 Search for a local minimum. Step number 108 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 9 10 11 12 13 14 15 16 17 18 19 20 21 108 DE= -2.59D-11 DEPred=-1.38D-11 R= 1.87D+00 Trust test= 1.87D+00 RLast= 9.19D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 -1 -1 0 0 -1 -1 0 -1 -1 0 0 -1 0 -1 0 ITU= 0 -1 -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 0 -1 -1 ITU= 0 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 ITU= 0 0 -1 0 0 -1 0 0 0 0 0 0 0 0 0 1 0 0 1 1 Eigenvalues --- 0.00217 0.00266 0.00299 0.00394 0.00489 Eigenvalues --- 0.00816 0.00948 0.01271 0.01457 0.01639 Eigenvalues --- 0.01795 0.01929 0.02048 0.02068 0.02077 Eigenvalues --- 0.02129 0.02143 0.02155 0.02175 0.02186 Eigenvalues --- 0.02195 0.02202 0.02213 0.02229 0.02234 Eigenvalues --- 0.02255 0.02265 0.02290 0.02301 0.02412 Eigenvalues --- 0.02475 0.02499 0.03122 0.04593 0.04698 Eigenvalues --- 0.04878 0.05092 0.05494 0.05562 0.05583 Eigenvalues --- 0.05800 0.06096 0.06160 0.06624 0.07313 Eigenvalues --- 0.07406 0.08458 0.08626 0.09900 0.12591 Eigenvalues --- 0.15092 0.15504 0.15772 0.15943 0.15956 Eigenvalues --- 0.15994 0.16001 0.16002 0.16011 0.16019 Eigenvalues --- 0.16026 0.16116 0.16185 0.16967 0.18590 Eigenvalues --- 0.19116 0.19346 0.20765 0.21990 0.22055 Eigenvalues --- 0.22284 0.22840 0.23014 0.23377 0.23748 Eigenvalues --- 0.23980 0.24506 0.24679 0.24851 0.24975 Eigenvalues --- 0.25083 0.25173 0.25800 0.26412 0.26563 Eigenvalues --- 0.27208 0.28496 0.29400 0.30041 0.31031 Eigenvalues --- 0.32201 0.33562 0.34445 0.34497 0.34531 Eigenvalues --- 0.34664 0.34719 0.34812 0.35010 0.35355 Eigenvalues --- 0.35415 0.35438 0.35464 0.35496 0.35575 Eigenvalues --- 0.35687 0.35980 0.36093 0.36521 0.37054 Eigenvalues --- 0.39617 0.40868 0.41310 0.42104 0.42338 Eigenvalues --- 0.42886 0.44170 0.45331 0.45608 0.46565 Eigenvalues --- 0.46775 0.46845 0.47194 0.47322 0.47551 Eigenvalues --- 0.47931 0.48469 0.49174 0.51230 0.51471 Eigenvalues --- 0.52658 0.53711 0.54063 0.56145 0.59253 Eigenvalues --- 0.64888 0.67547 1.26641 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 108 107 106 105 104 103 102 101 100 99 RFO step: Lambda=-2.83782917D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.16545600D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002441 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28399 0.00000 0.00000 0.00000 0.00000 3.28399 R2 3.24078 -0.00000 0.00000 0.00000 0.00000 3.24078 R3 2.56039 -0.00000 0.00000 0.00000 0.00000 2.56040 R4 2.54003 0.00000 0.00000 0.00000 0.00000 2.54003 R5 2.65202 0.00000 0.00000 0.00000 0.00000 2.65202 R6 1.84701 0.00000 0.00000 0.00000 0.00000 1.84701 R7 2.55187 0.00000 0.00000 0.00000 0.00000 2.55187 R8 2.54375 -0.00000 0.00000 -0.00000 -0.00000 2.54375 R9 2.73198 -0.00000 0.00000 -0.00000 -0.00000 2.73198 R10 2.49770 -0.00000 0.00000 -0.00000 -0.00000 2.49770 R11 2.56659 0.00000 0.00000 0.00000 0.00000 2.56659 R12 2.49786 -0.00000 0.00000 -0.00000 -0.00000 2.49785 R13 2.46561 -0.00000 0.00000 -0.00000 -0.00000 2.46561 R14 2.60519 0.00000 0.00000 -0.00000 -0.00000 2.60519 R15 2.19787 -0.00000 0.00000 -0.00000 -0.00000 2.19787 R16 2.04441 0.00000 0.00000 0.00000 0.00000 2.04441 R17 2.04293 -0.00000 0.00000 -0.00000 -0.00000 2.04293 R18 2.93706 -0.00000 0.00000 -0.00000 -0.00000 2.93706 R19 2.06209 0.00000 0.00000 0.00000 0.00000 2.06209 R20 2.06233 0.00000 0.00000 0.00000 0.00000 2.06233 R21 2.95973 0.00000 0.00000 0.00000 0.00000 2.95973 R22 2.88182 0.00000 0.00000 -0.00000 -0.00000 2.88182 R23 2.89967 -0.00000 0.00000 -0.00000 -0.00000 2.89967 R24 2.84265 0.00000 0.00000 -0.00000 -0.00000 2.84265 R25 2.06638 0.00000 0.00000 0.00000 0.00000 2.06638 R26 2.06435 -0.00000 0.00000 -0.00000 -0.00000 2.06435 R27 2.06555 0.00000 0.00000 0.00000 0.00000 2.06555 R28 2.06492 0.00000 0.00000 0.00000 0.00000 2.06492 R29 2.59246 -0.00000 0.00000 -0.00000 -0.00000 2.59246 R30 2.04197 0.00000 0.00000 0.00000 0.00000 2.04197 R31 2.77702 -0.00000 0.00000 -0.00000 -0.00000 2.77702 R32 2.70086 0.00000 0.00000 0.00000 0.00000 2.70086 R33 2.65142 -0.00000 0.00000 -0.00000 -0.00000 2.65142 R34 2.65026 -0.00000 0.00000 -0.00000 -0.00000 2.65026 R35 2.61765 0.00000 0.00000 0.00000 0.00000 2.61765 R36 2.05050 0.00000 0.00000 0.00000 0.00000 2.05050 R37 2.65080 -0.00000 0.00000 -0.00000 -0.00000 2.65080 R38 2.04971 0.00000 0.00000 0.00000 0.00000 2.04971 R39 2.64891 0.00000 0.00000 0.00000 0.00000 2.64891 R40 2.61958 -0.00000 0.00000 -0.00000 -0.00000 2.61958 R41 2.04993 0.00000 0.00000 0.00000 0.00000 2.04993 R42 2.04882 0.00000 0.00000 0.00000 0.00000 2.04882 R43 2.63789 0.00000 0.00000 0.00000 0.00000 2.63789 R44 2.63943 0.00000 0.00000 0.00000 0.00000 2.63943 R45 2.62049 -0.00000 0.00000 -0.00000 -0.00000 2.62049 R46 2.04610 -0.00000 0.00000 -0.00000 -0.00000 2.04610 R47 2.61997 -0.00000 0.00000 0.00000 0.00000 2.61997 R48 2.62934 0.00000 0.00000 -0.00000 -0.00000 2.62934 R49 2.04877 -0.00000 0.00000 -0.00000 -0.00000 2.04877 R50 2.61846 0.00000 0.00000 0.00000 0.00000 2.61846 R51 2.04931 0.00000 0.00000 0.00000 0.00000 2.04931 A1 1.56409 -0.00000 0.00000 -0.00000 -0.00000 1.56409 A2 1.85758 -0.00000 0.00000 0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000144 0.000006 NO RMS Displacement 0.000024 0.000004 NO Predicted change in Energy=-1.202597D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965002 7.977807 6.696177 2 9 0 -2.000554 10.814031 2.790447 3 9 0 2.384595 9.355881 -0.047431 4 8 0 1.084290 8.430108 4.473324 5 7 0 1.112230 11.209735 5.093614 6 7 0 2.117112 10.937279 5.953579 7 7 0 2.694584 12.634688 4.573023 8 7 0 -0.488042 7.380426 6.491698 9 7 0 3.764717 4.202455 11.976113 10 6 0 3.038849 11.816510 5.600994 11 6 0 1.474404 12.219258 4.280183 12 6 0 -0.110569 10.438698 5.111384 13 6 0 -0.053996 9.196425 4.179093 14 6 0 -1.351648 8.342113 4.377330 15 6 0 -1.365899 7.116374 3.454368 16 6 0 -1.473548 7.894168 5.808170 17 6 0 -2.183208 7.277922 8.052647 18 6 0 -0.863213 7.031636 7.771602 19 6 0 2.980862 4.684895 11.265098 20 6 0 0.124511 6.436283 8.682369 21 6 0 -0.109832 6.366585 10.063976 22 6 0 0.820469 5.791122 10.913783 23 6 0 2.016709 5.277015 10.391876 24 6 0 2.266415 5.348562 9.014408 25 6 0 1.326434 5.923410 8.173219 26 6 0 0.067776 9.647530 2.727446 27 6 0 1.184460 9.289985 1.969985 28 6 0 1.297015 9.716451 0.655300 29 6 0 0.330567 10.498861 0.042115 30 6 0 -0.788110 10.862854 0.785098 31 6 0 -0.898398 10.436318 2.098822 32 1 0 3.991812 11.872402 6.110061 33 1 0 0.826358 12.616688 3.511549 34 1 0 0.907649 7.989445 5.327673 35 1 0 -2.211409 8.975224 4.141364 36 1 0 -2.733401 7.070026 8.959113 37 1 0 -1.019814 6.780998 10.485382 38 1 0 0.631585 5.744553 11.980856 39 1 0 3.191743 4.951476 8.610883 40 1 0 1.515243 5.972314 7.106716 41 1 0 1.959311 8.679505 2.416377 42 1 0 0.452554 10.813421 -0.988215 43 1 0 -1.576569 11.472909 0.358253 44 1 0 -0.940314 11.089419 4.830621 45 1 0 -0.256495 10.114572 6.143208 46 1 0 -0.483917 6.497373 3.634079 47 1 0 -2.259244 6.513437 3.636407 48 1 0 -1.368435 7.423864 2.405819 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.922302 0.000000 3 F 8.717427 5.423033 0.000000 4 O 4.641381 4.246342 4.794275 0.000000 5 N 5.444023 3.892375 5.611241 2.848133 0.000000 6 N 5.927716 5.193820 6.211641 3.089302 1.350393 7 N 7.630547 5.341974 5.674087 4.503497 2.192111 8 N 2.556170 5.270350 7.410444 2.765482 4.379396 9 N 9.349872 12.701485 13.154016 9.019400 10.173812 10 C 7.209806 5.856597 6.195760 4.069356 2.082660 11 C 6.598126 4.033523 5.268360 3.814073 1.346097 12 C 4.088441 3.016565 5.831956 2.422652 1.445700 13 C 4.036669 2.886880 4.882178 1.403391 2.499969 14 C 2.848277 3.008264 5.879265 2.439416 3.847988 15 C 3.715983 3.810019 5.598588 2.961012 5.058048 16 C 1.737811 4.232019 7.163096 2.934549 4.264952 17 C 1.714949 6.342568 9.528589 4.981528 5.922410 18 C 2.543481 6.357041 8.779958 4.077638 5.341396 19 C 8.189726 11.584495 12.253447 7.984473 9.173469 20 C 3.983259 7.641684 9.478473 4.755268 6.053148 21 C 4.700011 8.732630 10.835064 6.077783 7.046562 22 C 6.074502 9.958733 11.631948 6.965153 7.957440 23 C 6.765346 10.226371 11.213903 6.770573 8.005425 24 C 6.297209 9.317514 9.909062 5.613804 7.145497 25 C 4.981829 7.997578 8.971101 4.475645 6.121690 26 C 5.266550 2.375434 3.626658 2.358708 3.021609 27 C 6.424698 3.624940 2.348326 2.648798 3.667112 28 C 7.594727 4.078909 1.344125 4.034506 4.686435 29 C 7.841750 3.617567 2.352329 4.948076 5.160812 30 C 6.928435 2.343892 3.609727 4.798661 4.721750 31 C 5.608102 1.354903 4.068389 3.687029 3.689116 32 H 7.994290 6.931698 6.843299 4.793953 3.124786 33 H 6.784945 3.429430 5.072209 4.303369 2.136391 34 H 4.107355 4.782619 5.739360 0.977393 3.235259 35 H 2.844260 2.291429 6.230101 3.356930 4.116600 36 H 2.449201 7.253073 10.608339 6.045402 6.846032 37 H 4.424272 8.742953 11.364866 6.579640 7.295922 38 H 6.771314 10.820877 12.680474 7.986250 8.805302 39 H 7.122520 9.757406 9.747650 5.801865 7.474046 40 H 4.925762 7.377887 7.961540 3.627840 5.625440 41 H 6.561855 4.514052 2.590116 2.249199 3.779843 42 H 8.875263 4.505112 2.596590 5.992302 6.130324 43 H 7.369719 2.555279 4.509679 5.768241 5.451838 44 H 4.154732 2.315655 6.152688 3.361341 2.072818 45 H 3.493931 3.843435 6.773107 2.724635 2.043144 46 H 4.209978 4.652466 5.472929 2.626608 5.185005 47 H 3.464776 4.390635 6.573842 3.943764 5.962005 48 H 4.611188 3.469978 4.882250 3.361988 5.264100 6 7 8 9 10 6 N 0.000000 7 N 2.262876 0.000000 8 N 4.441577 6.435658 0.000000 9 N 9.183864 11.271800 7.633103 0.000000 10 C 1.321727 1.358182 5.736824 9.957050 0.000000 11 C 2.203814 1.321808 5.670651 11.346453 2.086681 12 C 2.433195 3.602927 3.376504 10.051520 3.472307 13 C 3.300467 4.419449 2.972270 10.015778 4.295619 14 C 4.609962 5.902244 2.478146 10.052634 5.731078 15 C 5.742538 6.941952 3.172653 10.365050 6.789778 16 C 4.708982 6.432064 1.304747 8.894475 5.982426 17 C 6.024096 8.037137 2.306655 7.760792 7.340249 18 C 5.238473 7.367702 1.378609 6.862937 6.544666 19 C 8.249280 10.395434 6.487260 1.163064 9.107435 20 C 5.628119 7.868433 2.462858 5.393498 6.850919 21 C 6.538034 8.792294 3.732572 4.832375 7.715834 22 C 7.264148 9.515879 4.877799 3.510128 8.333801 23 C 7.193550 9.404995 5.090138 2.592299 8.170821 24 C 6.373753 8.543821 4.252008 3.511433 7.354074 25 C 5.539933 7.737862 2.871016 4.834140 6.654122 26 C 4.033754 4.385133 4.429253 11.351389 4.667872 27 C 4.410492 4.499258 5.185515 11.517954 4.796489 28 C 5.498613 5.081128 6.535058 12.831777 5.648373 29 C 6.191071 5.538904 7.210540 13.923305 6.322352 30 C 5.929507 5.442144 6.691982 13.795940 6.224784 31 C 4.919697 4.885081 5.366957 12.576428 5.447206 32 H 2.100819 2.150900 6.355516 9.658686 1.081856 33 H 3.232641 2.148794 6.166633 12.291545 3.146614 34 H 3.247197 5.033976 1.916719 8.167366 4.388980 35 H 5.086244 6.135697 3.322264 10.948821 6.145619 36 H 6.893211 8.925596 3.350540 7.716915 8.192981 37 H 6.903059 9.111445 4.073280 5.635858 8.104713 38 H 8.093162 10.325015 5.836138 3.492077 9.130511 39 H 6.636712 8.693862 4.891990 3.494868 7.497433 40 H 5.132529 7.224796 2.524713 5.648324 6.224403 41 H 4.199315 4.564562 4.928021 10.709435 4.598694 42 H 7.139650 6.266664 8.283675 14.924781 7.149321 43 H 6.725909 6.112018 7.453351 14.709299 6.993316 44 H 3.260680 3.958117 4.089053 10.982970 4.117751 45 H 2.519289 4.186327 2.765974 9.227461 3.748317 46 H 5.644307 6.975036 2.990951 9.638831 6.676215 47 H 6.640193 7.930156 3.470088 10.544166 7.749321 48 H 6.089313 6.953962 4.179878 11.327720 6.994901 11 12 13 14 15 11 C 0.000000 12 C 2.524565 0.000000 13 C 3.388768 1.554223 0.000000 14 C 4.798777 2.544559 1.566221 0.000000 15 C 5.898196 3.919106 2.563772 1.534438 0.000000 16 C 5.452666 2.969488 2.522874 1.504266 2.481318 17 C 7.212933 4.789297 4.818570 3.915603 4.673143 18 C 6.675769 4.387632 4.271682 3.671104 4.347228 19 C 10.383886 8.973929 8.931726 8.921168 9.263581 20 C 7.392176 5.369034 5.284860 4.934025 5.478672 21 C 8.379490 6.411730 6.530158 6.146769 6.769550 22 C 9.260303 7.492305 7.597159 7.345125 7.885389 23 C 9.265076 7.684522 7.632055 7.544231 7.934374 24 C 8.381327 6.840551 6.600805 6.599562 6.872620 25 C 7.403738 5.641599 5.345209 5.237464 5.562318 26 C 3.317135 2.518118 1.524993 2.537912 2.998431 27 C 3.741888 3.586785 2.534302 3.622929 3.665011 28 C 4.408547 4.728596 3.809564 4.770507 4.656855 29 C 4.714802 5.088783 4.354173 5.125964 5.095359 30 C 4.378861 4.399514 3.851638 4.424460 4.636265 31 C 3.683395 3.113874 2.564737 3.127735 3.616364 32 H 3.131471 4.458968 5.220925 6.634596 7.640522 33 H 1.081069 2.860234 3.594278 4.874964 5.921377 34 H 4.394288 2.661276 1.923746 2.476278 3.072547 35 H 4.912051 2.737924 2.169052 1.093480 2.154570 36 H 8.130965 5.747366 5.877871 4.951786 5.672251 37 H 8.619762 6.563943 6.821757 6.313121 7.047511 38 H 10.096164 8.353170 8.558794 8.276119 8.864132 39 H 8.632779 7.298039 6.942275 7.075436 7.214467 40 H 6.856768 5.154920 4.629079 4.613519 4.790563 41 H 4.029735 3.826517 2.725396 3.862852 3.818092 42 H 5.547664 6.136989 5.438046 6.176697 6.058999 43 H 5.024640 5.080452 4.701002 5.099554 5.348804 44 H 2.722201 1.091211 2.189401 2.814669 4.226143 45 H 3.300996 1.091336 2.177555 2.731171 4.177299 46 H 6.082141 4.225620 2.786890 2.169896 1.092406 47 H 6.849159 4.711692 3.515118 2.171809 1.093040 48 H 5.881393 4.241643 2.830940 2.174930 1.092708 16 17 18 19 20 16 C 0.000000 17 C 2.433321 0.000000 18 C 2.229695 1.371871 0.000000 19 C 7.740754 6.611449 5.699879 0.000000 20 C 3.597256 2.535838 1.469538 4.230436 0.000000 21 C 4.722830 3.029005 2.502969 3.717952 1.403073 22 C 5.979348 4.406671 3.774514 2.452439 2.424829 23 C 6.327855 5.207199 4.270653 1.429236 2.801201 24 C 5.545034 4.944346 3.764555 2.452854 2.425105 25 C 4.161400 3.763885 2.486768 3.718974 1.402459 26 C 3.865336 6.248179 5.757878 10.295889 6.765829 27 C 4.872882 7.237980 6.553768 10.527727 7.370428 28 C 6.127709 8.531068 7.906743 11.862535 8.750321 29 C 6.579259 8.992338 8.555217 12.914396 9.549922 30 C 5.874877 8.222852 7.968383 12.735884 9.099138 31 C 4.533496 6.861066 6.616157 11.495571 7.771082 32 H 6.766657 7.938121 7.054432 8.902622 7.150117 33 H 5.732907 7.627678 7.224646 11.299236 8.088719 34 H 2.431061 4.181524 3.166409 7.104314 3.778837 35 H 2.119283 4.263773 4.332874 9.803785 5.702936 36 H 3.492117 1.080562 2.215685 6.607512 2.940388 37 H 4.829217 2.742010 2.729825 4.583341 2.163138 38 H 6.866912 5.070021 4.648529 2.674750 3.408171 39 H 6.187050 5.883373 4.634018 2.675891 3.408471 40 H 3.783202 4.034592 2.687245 4.593216 2.152228 41 H 4.889329 7.133894 6.273799 9.762189 6.903709 42 H 7.643478 10.059035 9.631591 13.931793 10.620130 43 H 6.520705 8.784624 8.671305 13.631088 9.876851 44 H 3.383721 5.143321 5.012078 9.889189 6.133637 45 H 2.554146 3.924890 3.538965 8.136070 4.485791 46 H 2.767143 4.797978 4.189081 8.574510 5.085189 47 H 2.690779 4.482566 4.395142 9.433939 5.581217 48 H 3.436310 5.707172 5.403769 10.242322 6.526813 21 22 23 24 25 21 C 0.000000 22 C 1.385203 0.000000 23 C 2.411816 1.402741 0.000000 24 C 2.790074 2.427806 1.401745 0.000000 25 C 2.415414 2.790016 2.411793 1.386223 0.000000 26 C 8.038708 9.080448 9.035664 7.927234 6.716378 27 C 8.702537 9.610726 9.366153 8.144283 7.059327 28 C 10.085833 10.994170 10.725086 9.481186 8.420638 29 C 10.849303 11.857317 11.714449 10.524977 9.383036 30 C 10.333155 11.441165 11.461187 10.366248 9.135302 31 C 8.979323 10.111176 10.192693 9.150226 7.887618 32 H 7.922812 8.373478 8.107657 7.346613 6.837497 33 H 9.103545 10.068835 10.130480 9.229348 8.171977 34 H 5.108964 6.003736 5.850935 4.734187 3.541330 35 H 6.804334 8.074432 8.403727 7.546532 6.171366 36 H 2.932348 4.252801 5.275532 5.288161 4.291225 37 H 1.085076 2.133079 3.389864 3.874911 3.403885 38 H 2.147336 1.084662 2.159171 3.410175 3.874649 39 H 3.874844 3.410468 2.158383 1.084778 2.148391 40 H 3.397309 3.874184 3.395172 2.143039 1.084191 41 H 8.253286 9.046857 8.671149 7.397534 6.413878 42 H 11.926507 12.923483 12.751661 11.541545 10.421505 43 H 11.064670 12.224880 12.327787 11.278527 10.014892 44 H 7.098090 8.256947 8.570624 7.793884 6.557344 45 H 5.425988 6.527669 6.827928 6.109314 4.918582 46 H 6.442098 7.429286 7.308230 6.150775 4.920426 47 H 6.779026 7.935148 8.090048 7.124705 5.812735 48 H 7.832579 8.935468 8.935618 7.822561 6.540381 26 27 28 29 30 26 C 0.000000 27 C 1.395911 0.000000 28 C 2.410304 1.386701 0.000000 29 C 2.829280 2.430473 1.386428 0.000000 30 C 2.445868 2.787276 2.383030 1.391386 0.000000 31 C 1.396727 2.380961 2.724299 2.396730 1.385629 32 H 5.638280 5.629417 6.454803 7.218816 7.226485 33 H 3.163252 3.683966 4.097688 4.094872 3.621599 34 H 3.196219 3.611384 4.996522 5.879398 5.636228 35 H 2.765112 4.043005 5.001110 5.058355 4.105295 36 H 7.302314 8.314190 9.602142 10.032830 9.218689 37 H 8.341788 9.146902 10.517371 11.167268 10.526668 38 H 10.058664 10.634533 12.020275 12.854089 12.391834 39 H 8.150271 8.182504 9.465004 10.601113 10.584259 40 H 5.897488 6.123917 7.462369 8.473586 8.317792 41 H 2.147496 1.082750 2.148322 3.405875 3.869937 42 H 3.913246 3.406977 2.148860 1.084163 2.164793 43 H 3.413056 3.871190 3.380956 2.164689 1.084449 44 H 2.742013 3.991975 4.931936 4.989358 4.054720 45 H 3.462761 4.491334 5.717432 6.141308 5.436165 46 H 3.324129 3.653953 4.733636 5.438520 5.221748 47 H 4.007964 4.727079 5.638553 5.958999 5.404779 48 H 2.666615 3.192120 3.927455 4.234302 3.845799 31 32 33 34 35 31 C 0.000000 32 H 6.485872 0.000000 33 H 3.118428 4.162490 0.000000 34 H 4.435591 5.020115 4.971548 0.000000 35 H 2.833861 7.123859 4.783822 3.479600 0.000000 36 H 7.858928 8.741190 8.550631 5.223977 5.207011 37 H 9.149344 8.377483 9.278899 5.637147 6.817704 38 H 11.045728 9.127316 10.908406 7.027133 8.943013 39 H 9.445617 7.402259 9.505458 5.022530 8.084628 40 H 7.129655 6.475936 7.586005 2.757350 5.630160 41 H 3.369531 5.288569 4.240801 3.171407 4.523045 42 H 3.390734 8.002082 4.862035 6.933426 6.065332 43 H 2.136356 8.015595 4.126205 6.557514 4.577486 44 H 2.809097 5.155182 2.682094 3.643058 2.561363 45 H 4.107629 4.597736 3.789298 2.556657 3.021123 46 H 4.247834 7.419810 6.259221 2.651602 3.062893 47 H 4.427761 8.597277 6.840044 3.881777 2.513497 48 H 3.064320 7.889433 5.745013 3.746688 2.475770 36 37 38 39 40 36 H 0.000000 37 H 2.312880 0.000000 38 H 4.712848 2.457190 0.000000 39 H 6.302131 4.959649 4.305822 0.000000 40 H 4.763121 4.300682 4.958828 2.472910 0.000000 41 H 8.210930 8.808426 10.092377 7.334098 5.433724 42 H 11.095614 12.250377 13.925598 11.576193 9.491761 43 H 9.731312 11.175094 13.144387 11.548670 9.238916 44 H 6.034495 7.109510 9.064454 8.308949 6.115156 45 H 4.830491 5.527192 7.346012 6.681118 4.607136 46 H 5.808967 6.878080 8.454571 6.377213 4.041229 47 H 5.372692 6.965360 8.864418 7.543102 5.155832 48 H 6.703282 8.112592 9.924792 8.087691 5.702721 41 42 43 44 45 41 H 0.000000 42 H 4.291289 0.000000 43 H 4.953930 2.522943 0.000000 44 H 4.477063 5.989583 4.533647 0.000000 45 H 4.567109 7.200579 6.087148 1.772236 0.000000 46 H 3.494833 6.393032 6.056474 4.767274 4.408127 47 H 4.896584 6.872470 5.984037 4.909719 4.823197 48 H 3.556774 5.130747 4.542093 4.415795 4.737552 46 47 48 46 H 0.000000 47 H 1.775401 0.000000 48 H 1.774650 1.771091 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2295883 0.0722156 0.0655257 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2348845468 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-53453.chk" B after Tr= 0.000021 0.000005 -0.000009 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40649283. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2936. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 3149 1661. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2936. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2371 79. Error on total polarization charges = 0.00935 SCF Done: E(RAPF) = -1794.20712089 A.U. after 4 cycles NFock= 4 Conv=0.40D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000052 0.000000217 0.000000060 2 9 0.000000252 0.000000819 0.000000458 3 9 -0.000000022 0.000000692 0.000000099 4 8 -0.000000016 0.000000073 -0.000000047 5 7 0.000000304 -0.000000202 0.000000622 6 7 0.000000282 -0.000000247 0.000000354 7 7 0.000000772 -0.000000204 0.000000770 8 7 -0.000000050 -0.000000064 -0.000000248 9 7 -0.000000445 -0.000001656 -0.000000864 10 6 0.000000443 -0.000000336 0.000000418 11 6 0.000000474 0.000000013 0.000000611 12 6 0.000000330 0.000000203 0.000000327 13 6 0.000000031 0.000000241 0.000000141 14 6 -0.000000036 0.000000398 0.000000000 15 6 -0.000000295 0.000000631 -0.000000203 16 6 -0.000000216 0.000000190 -0.000000049 17 6 -0.000000162 -0.000000085 -0.000000168 18 6 -0.000000184 -0.000000240 -0.000000220 19 6 -0.000000423 -0.000001379 -0.000000786 20 6 -0.000000196 -0.000000537 -0.000000429 21 6 -0.000000202 -0.000000792 -0.000000323 22 6 -0.000000276 -0.000001038 -0.000000494 23 6 -0.000000262 -0.000001167 -0.000000602 24 6 -0.000000334 -0.000000919 -0.000000573 25 6 -0.000000307 -0.000000571 -0.000000523 26 6 0.000000096 0.000000523 0.000000170 27 6 0.000000001 0.000000495 0.000000141 28 6 0.000000023 0.000000756 0.000000127 29 6 0.000000156 0.000000950 0.000000377 30 6 0.000000193 0.000000988 0.000000505 31 6 0.000000186 0.000000781 0.000000308 32 1 0.000000453 -0.000000644 0.000000492 33 1 0.000000490 0.000000319 0.000000670 34 1 -0.000000088 -0.000000053 -0.000000095 35 1 0.000000059 0.000000609 0.000000160 36 1 -0.000000143 -0.000000175 -0.000000204 37 1 -0.000000107 -0.000000736 -0.000000272 38 1 -0.000000233 -0.000001216 -0.000000510 39 1 -0.000000419 -0.000000958 -0.000000723 40 1 -0.000000300 -0.000000470 -0.000000476 41 1 -0.000000060 0.000000308 0.000000007 42 1 0.000000157 0.000001142 0.000000406 43 1 0.000000291 0.000001187 0.000000568 44 1 0.000000354 0.000000293 0.000000542 45 1 0.000000253 -0.000000044 0.000000275 46 1 -0.000000318 0.000000442 -0.000000335 47 1 -0.000000320 0.000000689 -0.000000303 48 1 -0.000000237 0.000000778 -0.000000162 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001656 RMS 0.000000497 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 0.000000032 Search for a local minimum. Step number 109 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 10 11 12 13 14 15 16 17 18 19 20 21 109 DE= -2.91D-11 DEPred=-1.20D-11 R= 2.42D+00 Trust test= 2.42D+00 RLast= 8.62D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 -1 -1 0 0 -1 -1 0 -1 -1 0 0 -1 0 -1 ITU= 0 0 -1 -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 0 -1 ITU= -1 0 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 -1 ITU= 0 0 0 -1 0 0 -1 0 0 0 0 0 0 0 0 0 1 0 0 1 Eigenvalues --- 0.00213 0.00253 0.00308 0.00390 0.00526 Eigenvalues --- 0.00807 0.00944 0.01270 0.01461 0.01639 Eigenvalues --- 0.01795 0.01929 0.02047 0.02068 0.02078 Eigenvalues --- 0.02129 0.02142 0.02153 0.02175 0.02186 Eigenvalues --- 0.02195 0.02202 0.02213 0.02229 0.02234 Eigenvalues --- 0.02255 0.02265 0.02291 0.02299 0.02414 Eigenvalues --- 0.02475 0.02497 0.03117 0.04584 0.04700 Eigenvalues --- 0.04873 0.05088 0.05496 0.05564 0.05581 Eigenvalues --- 0.05853 0.06083 0.06150 0.06625 0.07327 Eigenvalues --- 0.07391 0.08455 0.08601 0.09900 0.12598 Eigenvalues --- 0.15123 0.15503 0.15758 0.15943 0.15958 Eigenvalues --- 0.15994 0.16001 0.16002 0.16010 0.16019 Eigenvalues --- 0.16026 0.16118 0.16190 0.16977 0.18572 Eigenvalues --- 0.19093 0.19342 0.20755 0.22011 0.22070 Eigenvalues --- 0.22193 0.22795 0.23012 0.23386 0.23756 Eigenvalues --- 0.23985 0.24476 0.24675 0.24851 0.24978 Eigenvalues --- 0.25080 0.25173 0.25803 0.26372 0.26589 Eigenvalues --- 0.27219 0.28505 0.29402 0.30069 0.31057 Eigenvalues --- 0.32188 0.33585 0.34447 0.34501 0.34531 Eigenvalues --- 0.34656 0.34724 0.34815 0.35001 0.35354 Eigenvalues --- 0.35415 0.35438 0.35464 0.35496 0.35572 Eigenvalues --- 0.35687 0.35982 0.36114 0.36532 0.37018 Eigenvalues --- 0.39637 0.40832 0.41291 0.42081 0.42339 Eigenvalues --- 0.42878 0.44132 0.45321 0.45573 0.46568 Eigenvalues --- 0.46773 0.46845 0.47166 0.47354 0.47547 Eigenvalues --- 0.47931 0.48480 0.49225 0.51174 0.51402 Eigenvalues --- 0.52520 0.53685 0.54047 0.56172 0.59257 Eigenvalues --- 0.64990 0.67500 1.26628 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 109 108 107 106 105 104 103 102 101 100 RFO step: Lambda=-1.89567677D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.13257083D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002104 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28399 -0.00000 0.00000 -0.00000 -0.00000 3.28399 R2 3.24078 -0.00000 0.00000 -0.00000 -0.00000 3.24078 R3 2.56040 -0.00000 0.00000 -0.00000 -0.00000 2.56039 R4 2.54003 0.00000 0.00000 -0.00000 -0.00000 2.54003 R5 2.65202 0.00000 0.00000 -0.00000 -0.00000 2.65202 R6 1.84701 0.00000 0.00000 -0.00000 -0.00000 1.84701 R7 2.55187 -0.00000 0.00000 -0.00000 -0.00000 2.55187 R8 2.54375 0.00000 0.00000 0.00000 0.00000 2.54375 R9 2.73198 -0.00000 0.00000 0.00000 0.00000 2.73198 R10 2.49770 0.00000 0.00000 0.00000 0.00000 2.49770 R11 2.56659 -0.00000 0.00000 -0.00000 -0.00000 2.56659 R12 2.49785 0.00000 0.00000 0.00000 0.00000 2.49786 R13 2.46561 0.00000 0.00000 0.00000 0.00000 2.46561 R14 2.60519 0.00000 0.00000 0.00000 0.00000 2.60519 R15 2.19787 -0.00000 0.00000 0.00000 0.00000 2.19787 R16 2.04441 -0.00000 0.00000 -0.00000 -0.00000 2.04441 R17 2.04293 0.00000 0.00000 0.00000 0.00000 2.04293 R18 2.93706 0.00000 0.00000 0.00000 0.00000 2.93706 R19 2.06209 -0.00000 0.00000 -0.00000 -0.00000 2.06209 R20 2.06233 -0.00000 0.00000 -0.00000 -0.00000 2.06233 R21 2.95973 -0.00000 0.00000 -0.00000 -0.00000 2.95973 R22 2.88182 0.00000 0.00000 0.00000 0.00000 2.88182 R23 2.89967 -0.00000 0.00000 0.00000 0.00000 2.89967 R24 2.84265 0.00000 0.00000 0.00000 0.00000 2.84265 R25 2.06638 -0.00000 0.00000 -0.00000 -0.00000 2.06638 R26 2.06435 0.00000 0.00000 0.00000 0.00000 2.06435 R27 2.06555 -0.00000 0.00000 -0.00000 -0.00000 2.06555 R28 2.06492 0.00000 0.00000 -0.00000 -0.00000 2.06492 R29 2.59246 0.00000 0.00000 0.00000 0.00000 2.59246 R30 2.04197 -0.00000 0.00000 -0.00000 -0.00000 2.04197 R31 2.77702 0.00000 0.00000 0.00000 0.00000 2.77702 R32 2.70086 -0.00000 0.00000 -0.00000 -0.00000 2.70086 R33 2.65142 0.00000 0.00000 0.00000 0.00000 2.65142 R34 2.65026 0.00000 0.00000 -0.00000 -0.00000 2.65026 R35 2.61765 -0.00000 0.00000 -0.00000 -0.00000 2.61765 R36 2.05050 -0.00000 0.00000 -0.00000 -0.00000 2.05050 R37 2.65080 0.00000 0.00000 0.00000 0.00000 2.65080 R38 2.04971 -0.00000 0.00000 -0.00000 -0.00000 2.04971 R39 2.64891 -0.00000 0.00000 -0.00000 -0.00000 2.64891 R40 2.61958 0.00000 0.00000 0.00000 0.00000 2.61958 R41 2.04993 0.00000 0.00000 -0.00000 -0.00000 2.04993 R42 2.04882 -0.00000 0.00000 -0.00000 -0.00000 2.04882 R43 2.63789 -0.00000 0.00000 -0.00000 -0.00000 2.63789 R44 2.63943 0.00000 0.00000 0.00000 0.00000 2.63943 R45 2.62049 0.00000 0.00000 0.00000 0.00000 2.62049 R46 2.04610 0.00000 0.00000 0.00000 0.00000 2.04610 R47 2.61997 -0.00000 0.00000 -0.00000 -0.00000 2.61997 R48 2.62934 0.00000 0.00000 0.00000 0.00000 2.62934 R49 2.04877 0.00000 0.00000 0.00000 0.00000 2.04877 R50 2.61846 -0.00000 0.00000 -0.00000 -0.00000 2.61846 R51 2.04931 0.00000 0.00000 -0.00000 -0.00000 2.04931 A1 1.56409 0.00000 0.00000 0.00000 0.00000 1.56409 A2 1.85758 -0.00000 0.00000 -0.00000 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2.09597 A59 2.09304 -0.00000 0.00000 -0.00000 -0.00000 2.09304 A60 2.09057 0.00000 0.00000 0.00000 0.00000 2.09057 A61 2.09303 0.00000 0.00000 0.00000 0.00000 2.09303 A62 2.09958 -0.00000 0.00000 -0.00000 -0.00000 2.09958 A63 2.10886 0.00000 0.00000 0.00000 0.00000 2.10886 A64 2.08274 0.00000 0.00000 0.00000 0.00000 2.08274 A65 2.09156 -0.00000 0.00000 -0.00000 -0.00000 2.09156 A66 2.09976 -0.00000 0.00000 -0.00000 -0.00000 2.09976 A67 2.14152 0.00000 0.00000 0.00000 0.00000 2.14152 A68 2.04182 -0.00000 0.00000 0.00000 0.00000 2.04182 A69 2.09510 0.00000 0.00000 0.00000 0.00000 2.09510 A70 2.08655 -0.00000 0.00000 -0.00000 -0.00000 2.08655 A71 2.10154 0.00000 0.00000 0.00000 0.00000 2.10154 A72 2.07013 -0.00000 0.00000 -0.00000 -0.00000 2.07013 A73 2.07623 0.00000 0.00000 0.00000 0.00000 2.07623 A74 2.13682 -0.00000 0.00000 -0.00000 -0.00000 2.13682 A75 2.06226 0.00000 0.00000 0.00000 0.00000 2.06226 A76 2.10090 -0.00000 0.00000 0.00000 0.00000 2.10090 A77 2.12003 -0.00000 0.00000 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0.00000 0.00000 0.01275 D103 0.00008 0.00000 0.00000 0.00000 0.00000 0.00008 D104 3.14111 0.00000 0.00000 0.00000 0.00000 3.14111 D105 -0.01083 0.00000 0.00000 -0.00000 -0.00000 -0.01083 D106 3.12856 -0.00000 0.00000 -0.00000 -0.00000 3.12856 D107 -3.13885 0.00000 0.00000 -0.00000 -0.00000 -3.13886 D108 0.00054 -0.00000 0.00000 -0.00000 -0.00000 0.00054 D109 3.14109 -0.00000 0.00000 -0.00000 -0.00000 3.14109 D110 -0.00063 0.00000 0.00000 -0.00000 -0.00000 -0.00063 D111 0.00006 -0.00000 0.00000 0.00000 0.00000 0.00006 D112 3.14153 0.00000 0.00000 0.00000 0.00000 3.14153 D113 -3.14116 -0.00000 0.00000 -0.00000 -0.00000 -3.14116 D114 0.00016 -0.00000 0.00000 -0.00000 -0.00000 0.00016 D115 0.00055 -0.00000 0.00000 -0.00000 -0.00000 0.00055 D116 -3.14131 -0.00000 0.00000 -0.00000 -0.00000 -3.14131 D117 0.00006 -0.00000 0.00000 -0.00000 -0.00000 0.00006 D118 -3.14080 -0.00000 0.00000 0.00000 0.00000 -3.14080 D119 -3.14126 0.00000 0.00000 0.00000 0.00000 -3.14126 D120 0.00106 0.00000 0.00000 0.00000 0.00000 0.00106 D121 3.13882 -0.00000 0.00000 0.00000 0.00000 3.13882 D122 -0.00061 0.00000 0.00000 0.00000 0.00000 -0.00061 D123 -0.00349 -0.00000 0.00000 0.00000 0.00000 -0.00349 D124 3.14026 0.00000 0.00000 0.00000 0.00000 3.14026 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000125 0.000006 NO RMS Displacement 0.000021 0.000004 NO Predicted change in Energy=-9.035972D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965005 7.977806 6.696179 2 9 0 -2.000556 10.814036 2.790446 3 9 0 2.384587 9.355871 -0.047434 4 8 0 1.084285 8.430111 4.473324 5 7 0 1.112235 11.209731 5.093615 6 7 0 2.117105 10.937280 5.953596 7 7 0 2.694609 12.634662 4.573020 8 7 0 -0.488044 7.380432 6.491700 9 7 0 3.764725 4.202468 11.976111 10 6 0 3.038855 11.816496 5.601008 11 6 0 1.474428 12.219238 4.280172 12 6 0 -0.110569 10.438703 5.111382 13 6 0 -0.054000 9.196428 4.179093 14 6 0 -1.351653 8.342119 4.377332 15 6 0 -1.365908 7.116380 3.454370 16 6 0 -1.473551 7.894173 5.808172 17 6 0 -2.183210 7.277920 8.052647 18 6 0 -0.863214 7.031637 7.771603 19 6 0 2.980869 4.684905 11.265097 20 6 0 0.124511 6.436285 8.682369 21 6 0 -0.109846 6.366554 10.063973 22 6 0 0.820457 5.791094 10.913778 23 6 0 2.016713 5.277022 10.391875 24 6 0 2.266433 5.348601 9.014412 25 6 0 1.326450 5.923446 8.173223 26 6 0 0.067772 9.647530 2.727444 27 6 0 1.184454 9.289981 1.969983 28 6 0 1.297009 9.716445 0.655297 29 6 0 0.330563 10.498857 0.042112 30 6 0 -0.788113 10.862854 0.785096 31 6 0 -0.898401 10.436320 2.098820 32 1 0 3.991812 11.872388 6.110086 33 1 0 0.826395 12.616661 3.511525 34 1 0 0.907645 7.989448 5.327673 35 1 0 -2.211413 8.975231 4.141369 36 1 0 -2.733404 7.070023 8.959113 37 1 0 -1.019842 6.780939 10.485377 38 1 0 0.631561 5.744500 11.980848 39 1 0 3.191775 4.951542 8.610889 40 1 0 1.515270 5.972374 7.106723 41 1 0 1.959304 8.679499 2.416375 42 1 0 0.452549 10.813416 -0.988218 43 1 0 -1.576570 11.472910 0.358251 44 1 0 -0.940309 11.089429 4.830617 45 1 0 -0.256499 10.114578 6.143206 46 1 0 -0.483927 6.497377 3.634078 47 1 0 -2.259254 6.513444 3.636411 48 1 0 -1.368447 7.423870 2.405821 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.922308 0.000000 3 F 8.717427 5.423033 0.000000 4 O 4.641381 4.246342 4.794275 0.000000 5 N 5.444028 3.892380 5.611244 2.848127 0.000000 6 N 5.927711 5.193827 6.211663 3.089307 1.350393 7 N 7.630553 5.341986 5.674080 4.503480 2.192111 8 N 2.556170 5.270352 7.410442 2.765481 4.379391 9 N 9.349873 12.701486 13.154011 9.019398 10.173799 10 C 7.209804 5.856606 6.195776 4.069351 2.082660 11 C 6.598136 4.033533 5.268343 3.814054 1.346097 12 C 4.088448 3.016565 5.831956 2.422651 1.445700 13 C 4.036671 2.886880 4.882178 1.403391 2.499969 14 C 2.848277 3.008265 5.879264 2.439416 3.847987 15 C 3.715978 3.810018 5.598586 2.961014 5.058047 16 C 1.737810 4.232021 7.163095 2.934549 4.264951 17 C 1.714949 6.342573 9.528587 4.981529 5.922413 18 C 2.543481 6.357044 8.779956 4.077638 5.341394 19 C 8.189727 11.584496 12.253442 7.984471 9.173458 20 C 3.983259 7.641686 9.478470 4.755268 6.053143 21 C 4.700011 8.732643 10.835071 6.077793 7.046581 22 C 6.074502 9.958744 11.631953 6.965161 7.957453 23 C 6.765347 10.226373 11.213899 6.770572 8.005416 24 C 6.297211 9.317506 9.909048 5.613792 7.145465 25 C 4.981831 7.997570 8.971087 4.475630 6.121657 26 C 5.266552 2.375434 3.626658 2.358708 3.021612 27 C 6.424698 3.624940 2.348326 2.648797 3.667114 28 C 7.594728 4.078909 1.344125 4.034506 4.686439 29 C 7.841752 3.617567 2.352329 4.948075 5.160817 30 C 6.928439 2.343892 3.609727 4.798661 4.721756 31 C 5.608106 1.354903 4.068389 3.687029 3.689121 32 H 7.994284 6.931709 6.843324 4.793952 3.124786 33 H 6.784963 3.429441 5.072170 4.303344 2.136391 34 H 4.107355 4.782619 5.739360 0.977393 3.235253 35 H 2.844260 2.291431 6.230102 3.356930 4.116600 36 H 2.449199 7.253078 10.608338 6.045403 6.846035 37 H 4.424270 8.742976 11.364881 6.579658 7.295961 38 H 6.771313 10.820893 12.680485 7.986263 8.805327 39 H 7.122522 9.757391 9.747627 5.801844 7.473997 40 H 4.925766 7.377870 7.961515 3.627810 5.625384 41 H 6.561853 4.514052 2.590116 2.249198 3.779843 42 H 8.875265 4.505112 2.596590 5.992302 6.130330 43 H 7.369724 2.555279 4.509679 5.768241 5.451844 44 H 4.154746 2.315655 6.152686 3.361341 2.072819 45 H 3.493935 3.843432 6.773108 2.724636 2.043143 46 H 4.209974 4.652464 5.472924 2.626610 5.185003 47 H 3.464769 4.390635 6.573840 3.943766 5.962004 48 H 4.611184 3.469975 4.882250 3.361991 5.264101 6 7 8 9 10 6 N 0.000000 7 N 2.262875 0.000000 8 N 4.441568 6.435646 0.000000 9 N 9.183846 11.271770 7.633104 0.000000 10 C 1.321727 1.358182 5.736812 9.957020 0.000000 11 C 2.203814 1.321808 5.670644 11.346433 2.086681 12 C 2.433194 3.602928 3.376505 10.051519 3.472307 13 C 3.300473 4.419444 2.972269 10.015777 4.295620 14 C 4.609962 5.902241 2.478147 10.052635 5.731076 15 C 5.742542 6.941946 3.172655 10.365055 6.789778 16 C 4.708977 6.432060 1.304747 8.894476 5.982420 17 C 6.024089 8.037139 2.306654 7.760793 7.340243 18 C 5.238464 7.367695 1.378609 6.862937 6.544655 19 C 8.249262 10.395406 6.487260 1.163064 9.107407 20 C 5.628107 7.868420 2.462858 5.393499 6.850902 21 C 6.538046 8.792309 3.732575 4.832375 7.715843 22 C 7.264154 9.515886 4.877802 3.510128 8.333804 23 C 7.193533 9.404971 5.090139 2.592299 8.170796 24 C 6.373714 8.543768 4.252007 3.511433 7.354021 25 C 5.539893 7.737812 2.871014 4.834140 6.654071 26 C 4.033767 4.385132 4.429253 11.351388 4.667881 27 C 4.410510 4.499251 5.185513 11.517951 4.796501 28 C 5.498633 5.081125 6.535057 12.831773 5.648389 29 C 6.191090 5.538909 7.210539 13.923302 6.322369 30 C 5.929521 5.442153 6.691983 13.795938 6.224799 31 C 4.919708 4.885089 5.366957 12.576427 5.447218 32 H 2.100819 2.150900 6.355502 9.658648 1.081856 33 H 3.232641 2.148794 6.166627 12.291528 3.146614 34 H 3.247196 5.033960 1.916718 8.167365 4.388971 35 H 5.086243 6.135699 3.322264 10.948821 6.145620 36 H 6.893203 8.925600 3.350541 7.716919 8.192975 37 H 6.903090 9.111486 4.073286 5.635857 8.104746 38 H 8.093181 10.325039 5.836141 3.492077 9.130530 39 H 6.636654 8.693785 4.891987 3.494869 7.497357 40 H 5.132464 7.224719 2.524707 5.648324 6.224327 41 H 4.199334 4.564549 4.928018 10.709431 4.598703 42 H 7.139669 6.266669 8.283675 14.924777 7.149339 43 H 6.725922 6.112031 7.453352 14.709298 6.993333 44 H 3.260677 3.958122 4.089058 10.982972 4.117751 45 H 2.519283 4.186327 2.765975 9.227463 3.748314 46 H 5.644313 6.975024 2.990953 9.638836 6.676214 47 H 6.640195 7.930151 3.470090 10.544170 7.749320 48 H 6.089321 6.953958 4.179880 11.327725 6.994905 11 12 13 14 15 11 C 0.000000 12 C 2.524565 0.000000 13 C 3.388760 1.554224 0.000000 14 C 4.798774 2.544560 1.566220 0.000000 15 C 5.898188 3.919107 2.563772 1.534438 0.000000 16 C 5.452665 2.969490 2.522874 1.504267 2.481317 17 C 7.212941 4.789304 4.818572 3.915603 4.673140 18 C 6.675767 4.387636 4.271683 3.671104 4.347227 19 C 10.383868 8.973928 8.931725 8.921169 9.263585 20 C 7.392169 5.369038 5.284861 4.934025 5.478673 21 C 8.379509 6.411751 6.530169 6.146773 6.769548 22 C 9.260316 7.492322 7.597168 7.345128 7.885388 23 C 9.265061 7.684523 7.632055 7.544232 7.934378 24 C 8.381286 6.840535 6.600795 6.599561 6.872628 25 C 7.403698 5.641582 5.345197 5.237461 5.562325 26 C 3.317127 2.518118 1.524993 2.537912 2.998429 27 C 3.741872 3.586785 2.534301 3.622928 3.665009 28 C 4.408534 4.728596 3.809564 4.770506 4.656853 29 C 4.714796 5.088783 4.354173 5.125964 5.095357 30 C 4.378862 4.399514 3.851638 4.424460 4.636264 31 C 3.683397 3.113874 2.564737 3.127736 3.616362 32 H 3.131471 4.458967 5.220928 6.634595 7.640524 33 H 1.081069 2.860235 3.594265 4.874960 5.921365 34 H 4.394272 2.661276 1.923745 2.476277 3.072549 35 H 4.912054 2.737923 2.169051 1.093480 2.154571 36 H 8.130975 5.747374 5.877873 4.951785 5.672247 37 H 8.619805 6.563980 6.821778 6.313128 7.047506 38 H 10.096191 8.353196 8.558808 8.276123 8.864129 39 H 8.632716 7.298011 6.942256 7.075432 7.214477 40 H 6.856702 5.154884 4.629054 4.613514 4.790576 41 H 4.029715 3.826517 2.725395 3.862851 3.818090 42 H 5.547659 6.136989 5.438046 6.176697 6.058997 43 H 5.024646 5.080452 4.701003 5.099555 5.348802 44 H 2.722208 1.091211 2.189402 2.814673 4.226146 45 H 3.300999 1.091336 2.177555 2.731169 4.177299 46 H 6.082129 4.225621 2.786889 2.169896 1.092406 47 H 6.849153 4.711693 3.515118 2.171809 1.093040 48 H 5.881385 4.241643 2.830941 2.174930 1.092708 16 17 18 19 20 16 C 0.000000 17 C 2.433321 0.000000 18 C 2.229695 1.371871 0.000000 19 C 7.740755 6.611450 5.699879 0.000000 20 C 3.597256 2.535839 1.469538 4.230436 0.000000 21 C 4.722832 3.029003 2.502970 3.717951 1.403073 22 C 5.979350 4.406670 3.774515 2.452439 2.424829 23 C 6.327856 5.207201 4.270654 1.429236 2.801202 24 C 5.545033 4.944349 3.764555 2.452854 2.425106 25 C 4.161399 3.763888 2.486768 3.718974 1.402459 26 C 3.865336 6.248180 5.757879 10.295887 6.765829 27 C 4.872881 7.237980 6.553767 10.527724 7.370427 28 C 6.127708 8.531068 7.906742 11.862531 8.750320 29 C 6.579260 8.992339 8.555218 12.914393 9.549921 30 C 5.874878 8.222855 7.968384 12.735882 9.099139 31 C 4.533497 6.861069 6.616159 11.495570 7.771084 32 H 6.766649 7.938109 7.054416 8.902586 7.150096 33 H 5.732909 7.627692 7.224649 11.299221 8.088716 34 H 2.431060 4.181524 3.166408 7.104313 3.778836 35 H 2.119283 4.263773 4.332874 9.803785 5.702936 36 H 3.492116 1.080562 2.215685 6.607516 2.940389 37 H 4.829222 2.742004 2.729826 4.583341 2.163138 38 H 6.866915 5.070018 4.648529 2.674750 3.408171 39 H 6.187048 5.883378 4.634019 2.675892 3.408471 40 H 3.783200 4.034598 2.687246 4.593216 2.152228 41 H 4.889328 7.133892 6.273797 9.762185 6.903706 42 H 7.643479 10.059036 9.631592 13.931790 10.620129 43 H 6.520707 8.784628 8.671307 13.631088 9.876853 44 H 3.383729 5.143334 5.012087 9.889191 6.133644 45 H 2.554147 3.924897 3.538970 8.136072 4.485796 46 H 2.767143 4.797975 4.189081 8.574515 5.085191 47 H 2.690778 4.482560 4.395141 9.433943 5.581217 48 H 3.436310 5.707170 5.403769 10.242327 6.526815 21 22 23 24 25 21 C 0.000000 22 C 1.385203 0.000000 23 C 2.411816 1.402741 0.000000 24 C 2.790073 2.427806 1.401745 0.000000 25 C 2.415414 2.790016 2.411793 1.386223 0.000000 26 C 8.038719 9.080457 9.035664 7.927223 6.716367 27 C 8.702546 9.610732 9.366150 8.144270 7.059314 28 C 10.085841 10.994177 10.725084 9.481174 8.420625 29 C 10.849312 11.857325 11.714447 10.524965 9.383025 30 C 10.333166 11.441174 11.461186 10.366238 9.135292 31 C 8.979335 10.111185 10.192694 9.150216 7.887608 32 H 7.922816 8.373475 8.107625 7.346552 6.837441 33 H 9.103568 10.068851 10.130468 9.229311 8.171941 34 H 5.108973 6.003743 5.850935 4.734176 3.541316 35 H 6.804338 8.074435 8.403728 7.546529 6.171363 36 H 2.932344 4.252800 5.275535 5.288168 4.291232 37 H 1.085076 2.133078 3.389864 3.874911 3.403885 38 H 2.147335 1.084662 2.159171 3.410175 3.874649 39 H 3.874843 3.410468 2.158383 1.084778 2.148391 40 H 3.397309 3.874183 3.395171 2.143039 1.084191 41 H 8.253293 9.046862 8.671145 7.397520 6.413863 42 H 11.926516 12.923490 12.751659 11.541533 10.421493 43 H 11.064682 12.224890 12.327787 11.278518 10.014883 44 H 7.098114 8.256967 8.570627 7.793872 6.557331 45 H 5.426012 6.527688 6.827931 6.109300 4.918566 46 H 6.442095 7.429285 7.308234 6.150785 4.920437 47 H 6.779017 7.935142 8.090051 7.124717 5.812748 48 H 7.832578 8.935468 8.935622 7.822568 6.540388 26 27 28 29 30 26 C 0.000000 27 C 1.395910 0.000000 28 C 2.410304 1.386701 0.000000 29 C 2.829280 2.430473 1.386428 0.000000 30 C 2.445868 2.787276 2.383030 1.391386 0.000000 31 C 1.396727 2.380961 2.724299 2.396730 1.385629 32 H 5.638293 5.629435 6.454826 7.218840 7.226504 33 H 3.163232 3.683932 4.097654 4.094847 3.621587 34 H 3.196218 3.611384 4.996521 5.879397 5.636228 35 H 2.765113 4.043005 5.001112 5.058357 4.105298 36 H 7.302316 8.314190 9.602142 10.032831 9.218692 37 H 8.341808 9.146920 10.517389 11.167286 10.526689 38 H 10.058677 10.634546 12.020287 12.854102 12.391848 39 H 8.150252 8.182483 9.464982 10.601093 10.584241 40 H 5.897466 6.123892 7.462346 8.473565 8.317772 41 H 2.147496 1.082750 2.148322 3.405875 3.869937 42 H 3.913246 3.406977 2.148860 1.084163 2.164793 43 H 3.413056 3.871190 3.380956 2.164689 1.084449 44 H 2.742013 3.991974 4.931934 4.989356 4.054718 45 H 3.462761 4.491335 5.717433 6.141307 5.436163 46 H 3.324127 3.653949 4.733632 5.438516 5.221745 47 H 4.007963 4.727078 5.638552 5.958998 5.404778 48 H 2.666614 3.192120 3.927454 4.234300 3.845796 31 32 33 34 35 31 C 0.000000 32 H 6.485887 0.000000 33 H 3.118420 4.162490 0.000000 34 H 4.435591 5.020107 4.971529 0.000000 35 H 2.833863 7.123858 4.783826 3.479599 0.000000 36 H 7.858931 8.741178 8.550648 5.223977 5.207010 37 H 9.149365 8.377511 9.278947 5.637163 6.817712 38 H 11.045743 9.127330 10.908438 7.027145 8.943018 39 H 9.445600 7.402174 9.505398 5.022512 8.084622 40 H 7.129635 6.475855 7.585944 2.757320 5.630155 41 H 3.369531 5.288585 4.240764 3.171406 4.523045 42 H 3.390734 8.002108 4.862010 6.933425 6.065334 43 H 2.136356 8.015614 4.126202 6.557514 4.577489 44 H 2.809096 5.155181 2.682105 3.643059 2.561366 45 H 4.107628 4.597731 3.789304 2.556658 3.021118 46 H 4.247832 7.419811 6.259202 2.651605 3.062893 47 H 4.427760 8.597277 6.840036 3.881778 2.513497 48 H 3.064318 7.889440 5.744998 3.746691 2.475770 36 37 38 39 40 36 H 0.000000 37 H 2.312865 0.000000 38 H 4.712843 2.457188 0.000000 39 H 6.302139 4.959648 4.305822 0.000000 40 H 4.763131 4.300683 4.958827 2.472909 0.000000 41 H 8.210928 8.808441 10.092387 7.334075 5.433696 42 H 11.095616 12.250395 13.925611 11.576173 9.491740 43 H 9.731316 11.175116 13.144402 11.548653 9.238898 44 H 6.034508 7.109551 9.064483 8.308925 6.115127 45 H 4.830498 5.527232 7.346041 6.681092 4.607101 46 H 5.808964 6.878074 8.454567 6.377227 4.041247 47 H 5.372686 6.965344 8.864407 7.543121 5.155856 48 H 6.703279 8.112589 9.924791 8.087700 5.702731 41 42 43 44 45 41 H 0.000000 42 H 4.291289 0.000000 43 H 4.953930 2.522943 0.000000 44 H 4.477062 5.989581 4.533646 0.000000 45 H 4.567111 7.200579 6.087147 1.772236 0.000000 46 H 3.494830 6.393028 6.056471 4.767277 4.408128 47 H 4.896582 6.872469 5.984037 4.909723 4.823196 48 H 3.556774 5.130746 4.542090 4.415796 4.737551 46 47 48 46 H 0.000000 47 H 1.775401 0.000000 48 H 1.774650 1.771091 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2295882 0.0722157 0.0655256 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2351355881 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-53453.chk" B after Tr= -0.000018 -0.000005 0.000008 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40649283. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 1117. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2251 835. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 1117. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 3146 1503. Error on total polarization charges = 0.00935 SCF Done: E(RAPF) = -1794.20712089 A.U. after 4 cycles NFock= 4 Conv=0.35D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000092 0.000000244 0.000000013 2 9 0.000000269 0.000000795 0.000000465 3 9 -0.000000025 0.000000703 0.000000080 4 8 -0.000000023 0.000000061 -0.000000161 5 7 0.000000365 0.000000114 0.000000351 6 7 0.000000471 -0.000000426 0.000000500 7 7 0.000000345 -0.000000149 0.000000573 8 7 -0.000000195 -0.000000047 -0.000000179 9 7 -0.000000468 -0.000001641 -0.000000890 10 6 0.000000458 -0.000000512 0.000000552 11 6 0.000000528 0.000000077 0.000000652 12 6 0.000000296 0.000000030 0.000000321 13 6 0.000000121 0.000000401 0.000000143 14 6 -0.000000046 0.000000343 0.000000017 15 6 -0.000000248 0.000000607 -0.000000188 16 6 -0.000000031 0.000000190 -0.000000085 17 6 -0.000000072 -0.000000066 -0.000000232 18 6 -0.000000133 -0.000000310 -0.000000108 19 6 -0.000000308 -0.000001463 -0.000000680 20 6 -0.000000219 -0.000000528 -0.000000376 21 6 -0.000000178 -0.000000739 -0.000000459 22 6 -0.000000217 -0.000001042 -0.000000525 23 6 -0.000000409 -0.000001083 -0.000000629 24 6 -0.000000417 -0.000000883 -0.000000696 25 6 -0.000000294 -0.000000655 -0.000000449 26 6 0.000000122 0.000000518 0.000000214 27 6 0.000000055 0.000000487 0.000000094 28 6 0.000000008 0.000000715 0.000000227 29 6 0.000000173 0.000000982 0.000000328 30 6 0.000000214 0.000000993 0.000000446 31 6 0.000000104 0.000000808 0.000000370 32 1 0.000000523 -0.000000625 0.000000518 33 1 0.000000568 0.000000265 0.000000771 34 1 -0.000000105 -0.000000098 0.000000013 35 1 0.000000024 0.000000627 0.000000136 36 1 -0.000000099 -0.000000215 -0.000000153 37 1 -0.000000122 -0.000000688 -0.000000268 38 1 -0.000000215 -0.000001206 -0.000000495 39 1 -0.000000422 -0.000000985 -0.000000702 40 1 -0.000000324 -0.000000472 -0.000000495 41 1 -0.000000075 0.000000330 -0.000000016 42 1 0.000000158 0.000001132 0.000000412 43 1 0.000000276 0.000001184 0.000000582 44 1 0.000000340 0.000000297 0.000000457 45 1 0.000000222 -0.000000009 0.000000341 46 1 -0.000000334 0.000000457 -0.000000343 47 1 -0.000000337 0.000000689 -0.000000294 48 1 -0.000000233 0.000000795 -0.000000155 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001641 RMS 0.000000498 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000174 RMS 0.000000033 Search for a local minimum. Step number 110 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 11 12 13 14 15 16 17 18 19 20 21 110 DE= 6.82D-12 DEPred=-9.04D-12 R=-7.55D-01 Trust test=-7.55D-01 RLast= 7.44D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 -1 -1 0 0 -1 -1 0 -1 -1 0 0 -1 0 ITU= -1 0 0 -1 -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 0 ITU= -1 -1 0 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 ITU= -1 0 0 0 -1 0 0 -1 0 0 0 0 0 0 0 0 0 1 0 0 Eigenvalues --- 0.00217 0.00263 0.00300 0.00393 0.00491 Eigenvalues --- 0.00815 0.00947 0.01273 0.01458 0.01639 Eigenvalues --- 0.01795 0.01929 0.02048 0.02068 0.02078 Eigenvalues --- 0.02129 0.02143 0.02155 0.02175 0.02186 Eigenvalues --- 0.02195 0.02202 0.02213 0.02229 0.02234 Eigenvalues --- 0.02255 0.02265 0.02290 0.02301 0.02413 Eigenvalues --- 0.02475 0.02499 0.03121 0.04593 0.04697 Eigenvalues --- 0.04874 0.05092 0.05495 0.05564 0.05583 Eigenvalues --- 0.05807 0.06098 0.06160 0.06626 0.07316 Eigenvalues --- 0.07403 0.08459 0.08629 0.09903 0.12595 Eigenvalues --- 0.15107 0.15505 0.15775 0.15944 0.15957 Eigenvalues --- 0.15994 0.16001 0.16002 0.16011 0.16019 Eigenvalues --- 0.16026 0.16117 0.16186 0.16971 0.18597 Eigenvalues --- 0.19123 0.19353 0.20766 0.21995 0.22057 Eigenvalues --- 0.22285 0.22836 0.23015 0.23382 0.23747 Eigenvalues --- 0.23984 0.24502 0.24680 0.24852 0.24976 Eigenvalues --- 0.25083 0.25174 0.25801 0.26413 0.26574 Eigenvalues --- 0.27207 0.28496 0.29402 0.30054 0.31041 Eigenvalues --- 0.32199 0.33579 0.34445 0.34499 0.34531 Eigenvalues --- 0.34667 0.34735 0.34814 0.35010 0.35355 Eigenvalues --- 0.35415 0.35438 0.35465 0.35496 0.35575 Eigenvalues --- 0.35687 0.35981 0.36101 0.36534 0.37078 Eigenvalues --- 0.39628 0.40871 0.41323 0.42111 0.42339 Eigenvalues --- 0.42885 0.44182 0.45335 0.45613 0.46563 Eigenvalues --- 0.46776 0.46850 0.47214 0.47329 0.47551 Eigenvalues --- 0.47931 0.48480 0.49187 0.51230 0.51466 Eigenvalues --- 0.52669 0.53706 0.54068 0.56152 0.59265 Eigenvalues --- 0.64923 0.67542 1.26646 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 110 109 108 107 106 105 104 103 102 101 RFO step: Lambda=-1.62953322D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.17284760D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001907 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28399 0.00000 0.00000 0.00000 0.00000 3.28399 R2 3.24078 0.00000 0.00000 0.00000 0.00000 3.24078 R3 2.56039 -0.00000 0.00000 0.00000 0.00000 2.56040 R4 2.54003 0.00000 0.00000 0.00000 0.00000 2.54003 R5 2.65202 0.00000 0.00000 0.00000 0.00000 2.65202 R6 1.84701 0.00000 0.00000 0.00000 0.00000 1.84701 R7 2.55187 0.00000 0.00000 0.00000 0.00000 2.55187 R8 2.54375 -0.00000 0.00000 -0.00000 -0.00000 2.54375 R9 2.73198 -0.00000 0.00000 -0.00000 -0.00000 2.73198 R10 2.49770 -0.00000 0.00000 -0.00000 -0.00000 2.49770 R11 2.56659 0.00000 0.00000 0.00000 0.00000 2.56659 R12 2.49786 -0.00000 0.00000 -0.00000 -0.00000 2.49785 R13 2.46561 -0.00000 0.00000 -0.00000 -0.00000 2.46561 R14 2.60519 -0.00000 0.00000 -0.00000 -0.00000 2.60519 R15 2.19787 -0.00000 0.00000 -0.00000 -0.00000 2.19787 R16 2.04441 0.00000 0.00000 0.00000 0.00000 2.04441 R17 2.04293 -0.00000 0.00000 -0.00000 -0.00000 2.04293 R18 2.93706 -0.00000 0.00000 -0.00000 -0.00000 2.93706 R19 2.06209 0.00000 0.00000 0.00000 0.00000 2.06209 R20 2.06233 0.00000 0.00000 0.00000 0.00000 2.06233 R21 2.95973 0.00000 0.00000 0.00000 0.00000 2.95973 R22 2.88182 0.00000 0.00000 -0.00000 -0.00000 2.88182 R23 2.89967 -0.00000 0.00000 -0.00000 -0.00000 2.89967 R24 2.84265 0.00000 0.00000 -0.00000 -0.00000 2.84265 R25 2.06638 0.00000 0.00000 0.00000 0.00000 2.06638 R26 2.06435 -0.00000 0.00000 -0.00000 -0.00000 2.06435 R27 2.06555 0.00000 0.00000 0.00000 0.00000 2.06555 R28 2.06492 0.00000 0.00000 0.00000 0.00000 2.06492 R29 2.59246 -0.00000 0.00000 -0.00000 -0.00000 2.59246 R30 2.04197 0.00000 0.00000 0.00000 0.00000 2.04197 R31 2.77702 -0.00000 0.00000 -0.00000 -0.00000 2.77702 R32 2.70086 0.00000 0.00000 0.00000 0.00000 2.70086 R33 2.65142 -0.00000 0.00000 -0.00000 -0.00000 2.65142 R34 2.65026 -0.00000 0.00000 -0.00000 -0.00000 2.65026 R35 2.61765 0.00000 0.00000 0.00000 0.00000 2.61765 R36 2.05050 0.00000 0.00000 0.00000 0.00000 2.05050 R37 2.65080 -0.00000 0.00000 -0.00000 -0.00000 2.65080 R38 2.04971 0.00000 0.00000 0.00000 0.00000 2.04971 R39 2.64891 0.00000 0.00000 0.00000 0.00000 2.64891 R40 2.61958 -0.00000 0.00000 -0.00000 -0.00000 2.61958 R41 2.04993 0.00000 0.00000 0.00000 0.00000 2.04993 R42 2.04882 0.00000 0.00000 0.00000 0.00000 2.04882 R43 2.63789 0.00000 0.00000 0.00000 0.00000 2.63789 R44 2.63943 0.00000 0.00000 0.00000 0.00000 2.63943 R45 2.62049 -0.00000 0.00000 -0.00000 -0.00000 2.62049 R46 2.04610 -0.00000 0.00000 -0.00000 -0.00000 2.04610 R47 2.61997 -0.00000 0.00000 0.00000 0.00000 2.61997 R48 2.62934 0.00000 0.00000 -0.00000 -0.00000 2.62934 R49 2.04877 -0.00000 0.00000 -0.00000 -0.00000 2.04877 R50 2.61846 0.00000 0.00000 0.00000 0.00000 2.61846 R51 2.04931 0.00000 0.00000 0.00000 0.00000 2.04931 A1 1.56409 -0.00000 0.00000 -0.00000 -0.00000 1.56409 A2 1.85758 -0.00000 0.00000 0.00000 0.00000 1.85758 A3 1.91338 0.00000 0.00000 0.00000 0.00000 1.91338 A4 2.11061 0.00000 0.00000 0.00000 0.00000 2.11061 A5 2.25878 -0.00000 0.00000 -0.00000 -0.00000 2.25878 A6 1.78734 -0.00000 0.00000 -0.00000 -0.00000 1.78733 A7 1.78476 0.00000 0.00000 0.00000 0.00000 1.78476 A8 1.96107 0.00000 0.00000 -0.00000 -0.00000 1.96107 A9 2.01072 -0.00000 0.00000 0.00000 0.00000 2.01072 A10 2.12132 0.00000 0.00000 0.00000 0.00000 2.12132 A11 2.15113 -0.00000 0.00000 -0.00000 -0.00000 2.15113 A12 1.92858 0.00000 0.00000 0.00000 0.00000 1.92858 A13 2.14607 0.00000 0.00000 0.00000 0.00000 2.14607 A14 2.20848 -0.00000 0.00000 -0.00000 -0.00000 2.20848 A15 1.96939 0.00000 0.00000 0.00000 0.00000 1.96939 A16 1.89858 -0.00000 0.00000 -0.00000 -0.00000 1.89858 A17 1.85784 -0.00000 0.00000 0.00000 0.00000 1.85784 A18 1.92835 -0.00000 0.00000 -0.00000 -0.00000 1.92835 A19 1.91199 -0.00000 0.00000 0.00000 0.00000 1.91199 A20 1.89515 0.00000 0.00000 -0.00000 -0.00000 1.89515 A21 1.91794 0.00000 0.00000 0.00000 0.00000 1.91794 A22 1.92584 0.00000 0.00000 -0.00000 -0.00000 1.92584 A23 1.87165 -0.00000 0.00000 0.00000 0.00000 1.87165 A24 1.90699 -0.00000 0.00000 -0.00000 -0.00000 1.90699 A25 1.91502 0.00000 0.00000 -0.00000 -0.00000 1.91502 A26 1.92623 0.00000 0.00000 -0.00000 -0.00000 1.92623 A27 1.94689 0.00000 0.00000 -0.00000 -0.00000 1.94689 A28 1.92833 -0.00000 0.00000 -0.00000 -0.00000 1.92833 A29 1.88421 -0.00000 0.00000 0.00000 0.00000 1.88421 A30 1.91082 0.00000 0.00000 0.00000 0.00000 1.91082 A31 1.90224 0.00000 0.00000 0.00000 0.00000 1.90224 A32 1.89015 -0.00000 0.00000 0.00000 0.00000 1.89015 A33 1.92431 -0.00000 0.00000 0.00000 0.00000 1.92431 A34 1.92629 0.00000 0.00000 -0.00000 -0.00000 1.92629 A35 1.93096 -0.00000 0.00000 -0.00000 -0.00000 1.93095 A36 1.89643 0.00000 0.00000 0.00000 0.00000 1.89643 A37 1.89567 0.00000 0.00000 -0.00000 -0.00000 1.89567 A38 1.88930 0.00000 0.00000 0.00000 0.00000 1.88930 A39 1.98177 -0.00000 0.00000 0.00000 0.00000 1.98177 A40 2.14274 0.00000 0.00000 0.00000 0.00000 2.14274 A41 2.15838 0.00000 0.00000 -0.00000 -0.00000 2.15838 A42 1.92822 0.00000 0.00000 -0.00000 -0.00000 1.92822 A43 2.10590 0.00000 0.00000 0.00000 0.00000 2.10590 A44 2.24879 -0.00000 0.00000 -0.00000 -0.00000 2.24879 A45 1.98955 -0.00000 0.00000 0.00000 0.00000 1.98955 A46 2.08860 -0.00000 0.00000 -0.00000 -0.00000 2.08860 A47 2.20493 0.00000 0.00000 -0.00000 -0.00000 2.20493 A48 2.11548 -0.00000 0.00000 -0.00000 -0.00000 2.11548 A49 2.09345 0.00000 0.00000 -0.00000 -0.00000 2.09345 A50 2.07426 0.00000 0.00000 0.00000 0.00000 2.07426 A51 2.10897 -0.00000 0.00000 -0.00000 -0.00000 2.10897 A52 2.09847 0.00000 0.00000 -0.00000 -0.00000 2.09847 A53 2.07560 0.00000 0.00000 0.00000 0.00000 2.07560 A54 2.09063 -0.00000 0.00000 -0.00000 -0.00000 2.09063 A55 2.09951 0.00000 0.00000 0.00000 0.00000 2.09951 A56 2.09301 -0.00000 0.00000 -0.00000 -0.00000 2.09301 A57 2.09417 0.00000 0.00000 0.00000 0.00000 2.09417 A58 2.09597 -0.00000 0.00000 -0.00000 -0.00000 2.09597 A59 2.09304 -0.00000 0.00000 0.00000 0.00000 2.09304 A60 2.09057 0.00000 0.00000 -0.00000 -0.00000 2.09057 A61 2.09303 -0.00000 0.00000 -0.00000 -0.00000 2.09303 A62 2.09958 0.00000 0.00000 0.00000 0.00000 2.09958 A63 2.10886 -0.00000 0.00000 -0.00000 -0.00000 2.10886 A64 2.08274 0.00000 0.00000 -0.00000 -0.00000 2.08274 A65 2.09156 0.00000 0.00000 0.00000 0.00000 2.09156 A66 2.09976 0.00000 0.00000 0.00000 0.00000 2.09976 A67 2.14152 -0.00000 0.00000 -0.00000 -0.00000 2.14152 A68 2.04182 0.00000 0.00000 -0.00000 -0.00000 2.04182 A69 2.09510 -0.00000 0.00000 -0.00000 -0.00000 2.09510 A70 2.08655 -0.00000 0.00000 0.00000 0.00000 2.08655 A71 2.10154 0.00000 0.00000 -0.00000 -0.00000 2.10154 A72 2.07013 0.00000 0.00000 0.00000 0.00000 2.07013 A73 2.07623 -0.00000 0.00000 -0.00000 -0.00000 2.07623 A74 2.13682 0.00000 0.00000 0.00000 0.00000 2.13682 A75 2.06226 -0.00000 0.00000 -0.00000 -0.00000 2.06226 A76 2.10090 -0.00000 0.00000 -0.00000 -0.00000 2.10090 A77 2.12003 0.00000 0.00000 0.00000 0.00000 2.12003 A78 2.08259 0.00000 0.00000 -0.00000 -0.00000 2.08259 A79 2.11945 0.00000 0.00000 0.00000 0.00000 2.11945 A80 2.08114 -0.00000 0.00000 -0.00000 -0.00000 2.08114 A81 2.08334 -0.00000 0.00000 0.00000 0.00000 2.08334 A82 2.05206 0.00000 0.00000 -0.00000 -0.00000 2.05206 A83 2.14778 -0.00000 0.00000 0.00000 0.00000 2.14778 A84 3.14103 0.00000 0.00000 0.00000 0.00000 3.14103 A85 3.14245 0.00000 0.00000 0.00000 0.00000 3.14245 D1 0.00082 0.00000 0.00000 0.00000 0.00000 0.00082 D2 3.11686 0.00000 0.00000 0.00000 0.00000 3.11687 D3 0.00676 -0.00000 0.00000 -0.00000 -0.00000 0.00676 D4 -3.11186 -0.00000 0.00000 0.00000 0.00000 -3.11186 D5 1.27053 -0.00000 0.00000 -0.00000 -0.00000 1.27052 D6 -0.83348 0.00000 0.00000 -0.00000 -0.00000 -0.83348 D7 -2.93207 -0.00000 0.00000 -0.00000 -0.00000 -2.93207 D8 0.00187 -0.00000 0.00000 -0.00000 -0.00000 0.00187 D9 3.11518 -0.00000 0.00000 0.00000 0.00000 3.11518 D10 -0.00285 -0.00000 0.00000 0.00000 0.00000 -0.00285 D11 -3.13384 0.00000 0.00000 0.00000 0.00000 -3.13384 D12 -3.11304 -0.00000 0.00000 -0.00000 -0.00000 -3.11304 D13 0.03915 0.00000 0.00000 -0.00000 -0.00000 0.03915 D14 -1.56342 0.00000 0.00000 0.00001 0.00001 -1.56341 D15 2.57339 0.00000 0.00000 0.00002 0.00002 2.57341 D16 0.53430 0.00000 0.00000 0.00002 0.00002 0.53432 D17 1.54369 0.00000 0.00000 0.00002 0.00002 1.54370 D18 -0.60268 0.00000 0.00000 0.00002 0.00002 -0.60266 D19 -2.64177 0.00000 0.00000 0.00002 0.00002 -2.64175 D20 -0.00034 0.00000 0.00000 0.00000 0.00000 -0.00034 D21 3.13367 -0.00000 0.00000 0.00000 0.00000 3.13367 D22 -0.00129 -0.00000 0.00000 -0.00000 -0.00000 -0.00129 D23 -3.13516 0.00000 0.00000 0.00000 0.00000 -3.13516 D24 0.00243 0.00000 0.00000 -0.00000 -0.00000 0.00243 D25 3.13295 -0.00000 0.00000 -0.00000 -0.00000 3.13295 D26 -0.00822 -0.00000 0.00000 -0.00000 -0.00000 -0.00822 D27 -3.12400 -0.00000 0.00000 -0.00000 -0.00000 -3.12400 D28 0.01375 -0.00000 0.00000 0.00000 0.00000 0.01375 D29 3.14111 0.00000 0.00000 -0.00000 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D85 0.00632 -0.00000 0.00000 0.00000 0.00000 0.00632 D86 3.13841 -0.00000 0.00000 -0.00000 -0.00000 3.13841 D87 -3.11651 0.00000 0.00000 0.00000 0.00000 -3.11651 D88 0.01558 0.00000 0.00000 0.00000 0.00000 0.01558 D89 3.13927 0.00000 0.00000 0.00000 0.00000 3.13927 D90 0.00104 0.00000 0.00000 0.00000 0.00000 0.00104 D91 0.00714 0.00000 0.00000 0.00000 0.00000 0.00714 D92 -3.13109 0.00000 0.00000 0.00000 0.00000 -3.13109 D93 3.14085 0.00000 0.00000 -0.00000 -0.00000 3.14085 D94 0.00279 0.00000 0.00000 0.00000 0.00000 0.00279 D95 -0.00411 0.00000 0.00000 -0.00000 -0.00000 -0.00411 D96 3.14101 0.00000 0.00000 -0.00000 -0.00000 3.14101 D97 -0.00013 -0.00000 0.00000 -0.00000 -0.00000 -0.00013 D98 -3.13335 0.00000 0.00000 -0.00000 -0.00000 -3.13335 D99 3.13792 -0.00000 0.00000 -0.00000 -0.00000 3.13792 D100 0.00470 0.00000 0.00000 -0.00000 -0.00000 0.00470 D101 -3.12829 0.00000 0.00000 -0.00000 -0.00000 -3.12829 D102 0.01275 -0.00000 0.00000 -0.00000 -0.00000 0.01275 D103 0.00008 0.00000 0.00000 -0.00000 -0.00000 0.00008 D104 3.14111 -0.00000 0.00000 -0.00000 -0.00000 3.14111 D105 -0.01083 -0.00000 0.00000 0.00000 0.00000 -0.01083 D106 3.12856 -0.00000 0.00000 0.00000 0.00000 3.12856 D107 -3.13886 -0.00000 0.00000 0.00000 0.00000 -3.13885 D108 0.00054 -0.00000 0.00000 0.00000 0.00000 0.00054 D109 3.14109 -0.00000 0.00000 0.00000 0.00000 3.14109 D110 -0.00063 -0.00000 0.00000 0.00000 0.00000 -0.00063 D111 0.00006 0.00000 0.00000 -0.00000 -0.00000 0.00006 D112 3.14153 0.00000 0.00000 -0.00000 -0.00000 3.14153 D113 -3.14116 -0.00000 0.00000 0.00000 0.00000 -3.14116 D114 0.00016 0.00000 0.00000 0.00000 0.00000 0.00016 D115 0.00055 -0.00000 0.00000 0.00000 0.00000 0.00055 D116 -3.14131 -0.00000 0.00000 0.00000 0.00000 -3.14131 D117 0.00006 0.00000 0.00000 0.00000 0.00000 0.00006 D118 -3.14080 0.00000 0.00000 0.00000 0.00000 -3.14080 D119 -3.14126 0.00000 0.00000 -0.00000 -0.00000 -3.14126 D120 0.00106 0.00000 0.00000 -0.00000 -0.00000 0.00106 D121 3.13882 0.00000 0.00000 -0.00000 -0.00000 3.13882 D122 -0.00061 -0.00000 0.00000 -0.00000 -0.00000 -0.00061 D123 -0.00349 0.00000 0.00000 -0.00000 -0.00000 -0.00349 D124 3.14026 -0.00000 0.00000 -0.00000 -0.00000 3.14026 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000113 0.000006 NO RMS Displacement 0.000019 0.000004 NO Predicted change in Energy=-7.234892D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965002 7.977807 6.696178 2 9 0 -2.000554 10.814031 2.790447 3 9 0 2.384595 9.355881 -0.047431 4 8 0 1.084289 8.430108 4.473324 5 7 0 1.112230 11.209734 5.093614 6 7 0 2.117112 10.937279 5.953580 7 7 0 2.694586 12.634686 4.573023 8 7 0 -0.488043 7.380427 6.491698 9 7 0 3.764718 4.202457 11.976112 10 6 0 3.038850 11.816508 5.600995 11 6 0 1.474406 12.219257 4.280182 12 6 0 -0.110569 10.438699 5.111384 13 6 0 -0.053996 9.196425 4.179093 14 6 0 -1.351649 8.342114 4.377330 15 6 0 -1.365900 7.116375 3.454368 16 6 0 -1.473549 7.894169 5.808170 17 6 0 -2.183208 7.277923 8.052647 18 6 0 -0.863213 7.031636 7.771602 19 6 0 2.980863 4.684896 11.265098 20 6 0 0.124511 6.436283 8.682369 21 6 0 -0.109833 6.366582 10.063976 22 6 0 0.820468 5.791119 10.913782 23 6 0 2.016709 5.277016 10.391876 24 6 0 2.266416 5.348565 9.014408 25 6 0 1.326436 5.923413 8.173220 26 6 0 0.067776 9.647530 2.727445 27 6 0 1.184459 9.289985 1.969985 28 6 0 1.297015 9.716451 0.655300 29 6 0 0.330567 10.498860 0.042114 30 6 0 -0.788110 10.862854 0.785098 31 6 0 -0.898398 10.436318 2.098822 32 1 0 3.991813 11.872400 6.110063 33 1 0 0.826361 12.616685 3.511548 34 1 0 0.907649 7.989445 5.327673 35 1 0 -2.211409 8.975225 4.141364 36 1 0 -2.733401 7.070026 8.959113 37 1 0 -1.019817 6.780992 10.485381 38 1 0 0.631583 5.744548 11.980855 39 1 0 3.191746 4.951482 8.610883 40 1 0 1.515245 5.972320 7.106716 41 1 0 1.959311 8.679504 2.416377 42 1 0 0.452554 10.813421 -0.988215 43 1 0 -1.576569 11.472908 0.358253 44 1 0 -0.940313 11.089420 4.830621 45 1 0 -0.256495 10.114573 6.143208 46 1 0 -0.483917 6.497373 3.634079 47 1 0 -2.259245 6.513437 3.636407 48 1 0 -1.368437 7.423865 2.405819 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.922302 0.000000 3 F 8.717427 5.423033 0.000000 4 O 4.641381 4.246342 4.794275 0.000000 5 N 5.444023 3.892375 5.611241 2.848133 0.000000 6 N 5.927715 5.193821 6.211643 3.089302 1.350393 7 N 7.630547 5.341975 5.674086 4.503495 2.192111 8 N 2.556170 5.270350 7.410444 2.765482 4.379396 9 N 9.349872 12.701485 13.154015 9.019400 10.173810 10 C 7.209805 5.856598 6.195761 4.069356 2.082660 11 C 6.598126 4.033524 5.268359 3.814071 1.346097 12 C 4.088441 3.016566 5.831956 2.422652 1.445700 13 C 4.036669 2.886880 4.882178 1.403391 2.499969 14 C 2.848277 3.008264 5.879265 2.439416 3.847988 15 C 3.715983 3.810019 5.598588 2.961012 5.058048 16 C 1.737811 4.232019 7.163096 2.934549 4.264952 17 C 1.714949 6.342568 9.528589 4.981528 5.922409 18 C 2.543481 6.357041 8.779958 4.077638 5.341395 19 C 8.189726 11.584495 12.253446 7.984473 9.173468 20 C 3.983259 7.641684 9.478473 4.755268 6.053147 21 C 4.700011 8.732632 10.835065 6.077784 7.046564 22 C 6.074502 9.958734 11.631948 6.965154 7.957441 23 C 6.765346 10.226371 11.213903 6.770573 8.005424 24 C 6.297210 9.317513 9.909060 5.613803 7.145493 25 C 4.981830 7.997577 8.971100 4.475643 6.121686 26 C 5.266550 2.375434 3.626658 2.358708 3.021609 27 C 6.424698 3.624940 2.348326 2.648798 3.667112 28 C 7.594727 4.078909 1.344125 4.034506 4.686435 29 C 7.841750 3.617567 2.352329 4.948076 5.160813 30 C 6.928436 2.343892 3.609727 4.798661 4.721751 31 C 5.608102 1.354903 4.068389 3.687029 3.689116 32 H 7.994289 6.931699 6.843300 4.793953 3.124786 33 H 6.784946 3.429432 5.072206 4.303367 2.136391 34 H 4.107355 4.782619 5.739361 0.977393 3.235259 35 H 2.844260 2.291429 6.230101 3.356930 4.116600 36 H 2.449200 7.253074 10.608339 6.045402 6.846031 37 H 4.424271 8.742955 11.364867 6.579641 7.295926 38 H 6.771314 10.820879 12.680475 7.986251 8.805304 39 H 7.122520 9.757405 9.747647 5.801863 7.474041 40 H 4.925763 7.377885 7.961537 3.627837 5.625434 41 H 6.561855 4.514052 2.590116 2.249198 3.779842 42 H 8.875263 4.505112 2.596590 5.992302 6.130325 43 H 7.369720 2.555279 4.509679 5.768241 5.451839 44 H 4.154733 2.315655 6.152687 3.361341 2.072818 45 H 3.493931 3.843434 6.773107 2.724635 2.043144 46 H 4.209978 4.652466 5.472928 2.626608 5.185005 47 H 3.464776 4.390635 6.573842 3.943764 5.962005 48 H 4.611188 3.469977 4.882250 3.361988 5.264101 6 7 8 9 10 6 N 0.000000 7 N 2.262876 0.000000 8 N 4.441576 6.435657 0.000000 9 N 9.183863 11.271797 7.633103 0.000000 10 C 1.321727 1.358182 5.736823 9.957047 0.000000 11 C 2.203814 1.321808 5.670651 11.346451 2.086681 12 C 2.433195 3.602927 3.376504 10.051520 3.472307 13 C 3.300468 4.419448 2.972270 10.015778 4.295619 14 C 4.609962 5.902244 2.478146 10.052634 5.731078 15 C 5.742538 6.941951 3.172653 10.365051 6.789778 16 C 4.708982 6.432063 1.304747 8.894475 5.982425 17 C 6.024095 8.037137 2.306655 7.760792 7.340248 18 C 5.238472 7.367701 1.378609 6.862937 6.544665 19 C 8.249278 10.395431 6.487260 1.163064 9.107432 20 C 5.628118 7.868431 2.462858 5.393498 6.850917 21 C 6.538035 8.792296 3.732572 4.832375 7.715834 22 C 7.264148 9.515879 4.877799 3.510128 8.333801 23 C 7.193548 9.404993 5.090138 2.592299 8.170819 24 C 6.373749 8.543816 4.252008 3.511433 7.354069 25 C 5.539929 7.737857 2.871016 4.834140 6.654117 26 C 4.033755 4.385133 4.429253 11.351389 4.667873 27 C 4.410493 4.499257 5.185515 11.517954 4.796490 28 C 5.498614 5.081127 6.535058 12.831777 5.648374 29 C 6.191073 5.538905 7.210540 13.923304 6.322353 30 C 5.929508 5.442144 6.691982 13.795939 6.224785 31 C 4.919698 4.885082 5.366957 12.576428 5.447207 32 H 2.100819 2.150900 6.355515 9.658682 1.081856 33 H 3.232641 2.148794 6.166633 12.291544 3.146614 34 H 3.247197 5.033975 1.916719 8.167366 4.388979 35 H 5.086244 6.135697 3.322264 10.948821 6.145619 36 H 6.893210 8.925596 3.350540 7.716916 8.192981 37 H 6.903062 9.111449 4.073280 5.635858 8.104716 38 H 8.093164 10.325017 5.836138 3.492077 9.130513 39 H 6.636706 8.693855 4.891990 3.494868 7.497426 40 H 5.132522 7.224788 2.524713 5.648324 6.224396 41 H 4.199316 4.564561 4.928020 10.709435 4.598695 42 H 7.139651 6.266664 8.283675 14.924780 7.149322 43 H 6.725910 6.112019 7.453351 14.709299 6.993318 44 H 3.260680 3.958118 4.089054 10.982970 4.117751 45 H 2.519289 4.186327 2.765974 9.227462 3.748317 46 H 5.644307 6.975034 2.990951 9.638831 6.676215 47 H 6.640193 7.930156 3.470088 10.544166 7.749321 48 H 6.089313 6.953961 4.179879 11.327721 6.994901 11 12 13 14 15 11 C 0.000000 12 C 2.524565 0.000000 13 C 3.388767 1.554223 0.000000 14 C 4.798777 2.544559 1.566221 0.000000 15 C 5.898195 3.919106 2.563772 1.534438 0.000000 16 C 5.452666 2.969488 2.522874 1.504266 2.481318 17 C 7.212934 4.789297 4.818570 3.915603 4.673143 18 C 6.675769 4.387632 4.271682 3.671104 4.347228 19 C 10.383884 8.973929 8.931726 8.921168 9.263581 20 C 7.392175 5.369035 5.284860 4.934025 5.478672 21 C 8.379492 6.411732 6.530159 6.146769 6.769550 22 C 9.260304 7.492306 7.597159 7.345125 7.885389 23 C 9.265074 7.684522 7.632055 7.544231 7.934375 24 C 8.381323 6.840549 6.600804 6.599562 6.872621 25 C 7.403734 5.641597 5.345207 5.237463 5.562318 26 C 3.317134 2.518118 1.524993 2.537912 2.998431 27 C 3.741886 3.586785 2.534302 3.622929 3.665011 28 C 4.408546 4.728596 3.809564 4.770507 4.656854 29 C 4.714801 5.088783 4.354173 5.125964 5.095359 30 C 4.378861 4.399514 3.851638 4.424460 4.636265 31 C 3.683396 3.113874 2.564737 3.127735 3.616364 32 H 3.131471 4.458968 5.220925 6.634596 7.640522 33 H 1.081069 2.860234 3.594277 4.874964 5.921376 34 H 4.394287 2.661276 1.923746 2.476278 3.072547 35 H 4.912051 2.737924 2.169051 1.093480 2.154570 36 H 8.130966 5.747367 5.877872 4.951786 5.672251 37 H 8.619766 6.563947 6.821759 6.313121 7.047511 38 H 10.096166 8.353172 8.558795 8.276119 8.864132 39 H 8.632773 7.298036 6.942273 7.075436 7.214468 40 H 6.856761 5.154916 4.629076 4.613518 4.790564 41 H 4.029733 3.826517 2.725396 3.862852 3.818092 42 H 5.547664 6.136989 5.438046 6.176697 6.058999 43 H 5.024641 5.080453 4.701003 5.099554 5.348803 44 H 2.722202 1.091211 2.189401 2.814669 4.226143 45 H 3.300997 1.091336 2.177555 2.731171 4.177299 46 H 6.082140 4.225620 2.786889 2.169896 1.092406 47 H 6.849158 4.711692 3.515118 2.171809 1.093040 48 H 5.881392 4.241643 2.830940 2.174930 1.092708 16 17 18 19 20 16 C 0.000000 17 C 2.433321 0.000000 18 C 2.229695 1.371871 0.000000 19 C 7.740754 6.611449 5.699879 0.000000 20 C 3.597256 2.535838 1.469538 4.230436 0.000000 21 C 4.722830 3.029005 2.502969 3.717952 1.403073 22 C 5.979348 4.406671 3.774514 2.452439 2.424829 23 C 6.327855 5.207199 4.270653 1.429236 2.801201 24 C 5.545034 4.944347 3.764555 2.452854 2.425106 25 C 4.161400 3.763885 2.486768 3.718974 1.402459 26 C 3.865336 6.248179 5.757878 10.295888 6.765829 27 C 4.872882 7.237980 6.553767 10.527727 7.370428 28 C 6.127709 8.531068 7.906743 11.862534 8.750321 29 C 6.579259 8.992338 8.555217 12.914396 9.549921 30 C 5.874877 8.222853 7.968383 12.735884 9.099138 31 C 4.533496 6.861066 6.616157 11.495570 7.771082 32 H 6.766656 7.938119 7.054430 8.902619 7.150115 33 H 5.732907 7.627679 7.224646 11.299235 8.088718 34 H 2.431061 4.181524 3.166408 7.104314 3.778836 35 H 2.119283 4.263773 4.332874 9.803785 5.702936 36 H 3.492117 1.080562 2.215685 6.607513 2.940388 37 H 4.829217 2.742009 2.729825 4.583341 2.163138 38 H 6.866913 5.070020 4.648529 2.674750 3.408171 39 H 6.187050 5.883374 4.634018 2.675892 3.408471 40 H 3.783202 4.034593 2.687245 4.593216 2.152228 41 H 4.889329 7.133894 6.273799 9.762189 6.903709 42 H 7.643478 10.059035 9.631591 13.931793 10.620130 43 H 6.520705 8.784624 8.671305 13.631088 9.876851 44 H 3.383722 5.143321 5.012079 9.889189 6.133637 45 H 2.554146 3.924890 3.538965 8.136070 4.485791 46 H 2.767143 4.797978 4.189081 8.574511 5.085190 47 H 2.690779 4.482566 4.395142 9.433939 5.581216 48 H 3.436310 5.707172 5.403769 10.242323 6.526813 21 22 23 24 25 21 C 0.000000 22 C 1.385203 0.000000 23 C 2.411816 1.402741 0.000000 24 C 2.790074 2.427806 1.401745 0.000000 25 C 2.415414 2.790016 2.411793 1.386223 0.000000 26 C 8.038709 9.080449 9.035664 7.927232 6.716377 27 C 8.702538 9.610726 9.366152 8.144281 7.059326 28 C 10.085833 10.994171 10.725086 9.481185 8.420637 29 C 10.849304 11.857318 11.714449 10.524976 9.383035 30 C 10.333156 11.441166 11.461186 10.366247 9.135301 31 C 8.979324 10.111177 10.192693 9.150225 7.887617 32 H 7.922813 8.373477 8.107654 7.346607 6.837492 33 H 9.103547 10.068837 10.130479 9.229345 8.171974 34 H 5.108965 6.003737 5.850935 4.734186 3.541328 35 H 6.804334 8.074432 8.403727 7.546532 6.171366 36 H 2.932348 4.252801 5.275532 5.288162 4.291226 37 H 1.085076 2.133079 3.389864 3.874911 3.403885 38 H 2.147336 1.084662 2.159171 3.410175 3.874649 39 H 3.874844 3.410468 2.158383 1.084778 2.148391 40 H 3.397309 3.874184 3.395171 2.143039 1.084191 41 H 8.253287 9.046857 8.671148 7.397533 6.413876 42 H 11.926508 12.923483 12.751660 11.541543 10.421503 43 H 11.064671 12.224881 12.327787 11.278526 10.014891 44 H 7.098092 8.256949 8.570624 7.793883 6.557343 45 H 5.425990 6.527670 6.827928 6.109313 4.918581 46 H 6.442098 7.429286 7.308230 6.150776 4.920427 47 H 6.779025 7.935147 8.090048 7.124706 5.812736 48 H 7.832579 8.935468 8.935618 7.822562 6.540382 26 27 28 29 30 26 C 0.000000 27 C 1.395911 0.000000 28 C 2.410304 1.386701 0.000000 29 C 2.829280 2.430473 1.386428 0.000000 30 C 2.445868 2.787276 2.383030 1.391386 0.000000 31 C 1.396727 2.380961 2.724299 2.396730 1.385629 32 H 5.638281 5.629418 6.454804 7.218818 7.226486 33 H 3.163251 3.683963 4.097686 4.094870 3.621598 34 H 3.196219 3.611384 4.996522 5.879398 5.636228 35 H 2.765112 4.043005 5.001110 5.058356 4.105296 36 H 7.302315 8.314190 9.602142 10.032830 9.218689 37 H 8.341790 9.146904 10.517373 11.167269 10.526670 38 H 10.058665 10.634534 12.020276 12.854090 12.391835 39 H 8.150269 8.182502 9.465001 10.601111 10.584257 40 H 5.897486 6.123914 7.462367 8.473584 8.317790 41 H 2.147496 1.082750 2.148322 3.405875 3.869937 42 H 3.913246 3.406977 2.148860 1.084163 2.164793 43 H 3.413056 3.871190 3.380956 2.164689 1.084449 44 H 2.742013 3.991975 4.931935 4.989358 4.054720 45 H 3.462761 4.491334 5.717432 6.141308 5.436164 46 H 3.324129 3.653953 4.733636 5.438519 5.221748 47 H 4.007964 4.727079 5.638553 5.958999 5.404779 48 H 2.666615 3.192121 3.927455 4.234302 3.845798 31 32 33 34 35 31 C 0.000000 32 H 6.485873 0.000000 33 H 3.118428 4.162490 0.000000 34 H 4.435591 5.020114 4.971546 0.000000 35 H 2.833862 7.123859 4.783822 3.479599 0.000000 36 H 7.858928 8.741189 8.550632 5.223977 5.207011 37 H 9.149346 8.377486 9.278903 5.637148 6.817705 38 H 11.045729 9.127317 10.908409 7.027134 8.943014 39 H 9.445615 7.402251 9.505452 5.022528 8.084627 40 H 7.129653 6.475928 7.586000 2.757347 5.630160 41 H 3.369531 5.288570 4.240798 3.171407 4.523045 42 H 3.390734 8.002084 4.862033 6.933426 6.065332 43 H 2.136356 8.015596 4.126205 6.557514 4.577486 44 H 2.809097 5.155182 2.682095 3.643058 2.561363 45 H 4.107629 4.597736 3.789298 2.556657 3.021122 46 H 4.247834 7.419809 6.259219 2.651603 3.062893 47 H 4.427761 8.597277 6.840044 3.881777 2.513497 48 H 3.064320 7.889433 5.745012 3.746689 2.475770 36 37 38 39 40 36 H 0.000000 37 H 2.312878 0.000000 38 H 4.712848 2.457189 0.000000 39 H 6.302132 4.959649 4.305822 0.000000 40 H 4.763122 4.300682 4.958828 2.472910 0.000000 41 H 8.210930 8.808427 10.092377 7.334096 5.433721 42 H 11.095614 12.250379 13.925600 11.576191 9.491759 43 H 9.731312 11.175096 13.144388 11.548668 9.238915 44 H 6.034496 7.109514 9.064457 8.308946 6.115153 45 H 4.830491 5.527195 7.346015 6.681115 4.607133 46 H 5.808967 6.878079 8.454571 6.377215 4.041230 47 H 5.372692 6.965358 8.864417 7.543104 5.155834 48 H 6.703282 8.112592 9.924792 8.087692 5.702722 41 42 43 44 45 41 H 0.000000 42 H 4.291289 0.000000 43 H 4.953930 2.522943 0.000000 44 H 4.477062 5.989583 4.533647 0.000000 45 H 4.567110 7.200579 6.087148 1.772236 0.000000 46 H 3.494833 6.393031 6.056474 4.767274 4.408127 47 H 4.896584 6.872470 5.984037 4.909720 4.823197 48 H 3.556774 5.130747 4.542092 4.415795 4.737552 46 47 48 46 H 0.000000 47 H 1.775401 0.000000 48 H 1.774650 1.771091 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2295883 0.0722156 0.0655257 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2349145969 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-53453.chk" B after Tr= 0.000016 0.000004 -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= 40649283. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1860. Iteration 1 A*A^-1 deviation from orthogonality is 2.88D-15 for 1614 1397. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2790. Iteration 1 A^-1*A deviation from orthogonality is 2.05D-15 for 1614 1397. Error on total polarization charges = 0.00935 SCF Done: E(RAPF) = -1794.20712089 A.U. after 3 cycles NFock= 3 Conv=0.83D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000001 0.000000235 0.000000019 2 9 0.000000262 0.000000816 0.000000457 3 9 -0.000000021 0.000000691 0.000000095 4 8 -0.000000037 0.000000081 -0.000000033 5 7 0.000000375 -0.000000132 0.000000576 6 7 0.000000268 -0.000000246 0.000000330 7 7 0.000000699 -0.000000142 0.000000663 8 7 -0.000000110 -0.000000072 -0.000000180 9 7 -0.000000478 -0.000001634 -0.000000894 10 6 0.000000437 -0.000000432 0.000000529 11 6 0.000000449 -0.000000021 0.000000633 12 6 0.000000316 0.000000187 0.000000342 13 6 0.000000039 0.000000258 0.000000136 14 6 -0.000000041 0.000000421 -0.000000001 15 6 -0.000000278 0.000000618 -0.000000207 16 6 -0.000000148 0.000000177 -0.000000039 17 6 -0.000000105 -0.000000110 -0.000000150 18 6 -0.000000132 -0.000000237 -0.000000269 19 6 -0.000000199 -0.000001521 -0.000000584 20 6 -0.000000214 -0.000000537 -0.000000417 21 6 -0.000000197 -0.000000780 -0.000000392 22 6 -0.000000407 -0.000000982 -0.000000450 23 6 -0.000000361 -0.000001103 -0.000000685 24 6 -0.000000326 -0.000000897 -0.000000739 25 6 -0.000000358 -0.000000560 -0.000000506 26 6 0.000000097 0.000000518 0.000000184 27 6 -0.000000004 0.000000499 0.000000145 28 6 0.000000040 0.000000739 0.000000149 29 6 0.000000147 0.000000960 0.000000361 30 6 0.000000187 0.000000995 0.000000494 31 6 0.000000185 0.000000775 0.000000341 32 1 0.000000486 -0.000000628 0.000000500 33 1 0.000000519 0.000000301 0.000000689 34 1 -0.000000081 -0.000000053 -0.000000112 35 1 0.000000049 0.000000603 0.000000156 36 1 -0.000000144 -0.000000178 -0.000000195 37 1 -0.000000108 -0.000000744 -0.000000269 38 1 -0.000000221 -0.000001235 -0.000000484 39 1 -0.000000389 -0.000000963 -0.000000708 40 1 -0.000000294 -0.000000461 -0.000000463 41 1 -0.000000059 0.000000310 -0.000000003 42 1 0.000000157 0.000001141 0.000000403 43 1 0.000000291 0.000001187 0.000000570 44 1 0.000000351 0.000000292 0.000000531 45 1 0.000000251 -0.000000043 0.000000270 46 1 -0.000000327 0.000000443 -0.000000337 47 1 -0.000000327 0.000000689 -0.000000298 48 1 -0.000000237 0.000000781 -0.000000157 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001634 RMS 0.000000497 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000229 RMS 0.000000037 Search for a local minimum. Step number 111 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 12 13 14 15 16 17 18 19 20 21 111 DE= -5.46D-12 DEPred=-7.23D-12 R= 7.54D-01 Trust test= 7.54D-01 RLast= 6.74D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 -1 -1 0 0 -1 -1 0 -1 -1 0 0 -1 ITU= 0 -1 0 0 -1 -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 ITU= 0 -1 -1 0 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 ITU= -1 -1 0 0 0 -1 0 0 -1 0 0 0 0 0 0 0 0 0 1 0 Eigenvalues --- 0.00213 0.00249 0.00310 0.00388 0.00545 Eigenvalues --- 0.00804 0.00941 0.01266 0.01463 0.01639 Eigenvalues --- 0.01795 0.01929 0.02048 0.02068 0.02078 Eigenvalues --- 0.02129 0.02141 0.02154 0.02175 0.02186 Eigenvalues --- 0.02195 0.02202 0.02213 0.02229 0.02234 Eigenvalues --- 0.02255 0.02265 0.02293 0.02299 0.02414 Eigenvalues --- 0.02476 0.02496 0.03113 0.04584 0.04701 Eigenvalues --- 0.04872 0.05089 0.05497 0.05564 0.05580 Eigenvalues --- 0.05867 0.06076 0.06150 0.06630 0.07337 Eigenvalues --- 0.07391 0.08456 0.08595 0.09898 0.12604 Eigenvalues --- 0.15128 0.15503 0.15765 0.15942 0.15960 Eigenvalues --- 0.15994 0.16001 0.16002 0.16011 0.16018 Eigenvalues --- 0.16026 0.16118 0.16191 0.16966 0.18549 Eigenvalues --- 0.19090 0.19338 0.20780 0.22008 0.22075 Eigenvalues --- 0.22144 0.22795 0.23013 0.23393 0.23757 Eigenvalues --- 0.23988 0.24467 0.24680 0.24853 0.24975 Eigenvalues --- 0.25080 0.25173 0.25806 0.26392 0.26589 Eigenvalues --- 0.27222 0.28497 0.29402 0.30076 0.31055 Eigenvalues --- 0.32205 0.33567 0.34447 0.34501 0.34530 Eigenvalues --- 0.34657 0.34737 0.34815 0.35010 0.35354 Eigenvalues --- 0.35415 0.35440 0.35466 0.35495 0.35573 Eigenvalues --- 0.35687 0.35982 0.36114 0.36542 0.37053 Eigenvalues --- 0.39589 0.40865 0.41357 0.42200 0.42330 Eigenvalues --- 0.42879 0.44128 0.45314 0.45524 0.46553 Eigenvalues --- 0.46760 0.46834 0.47172 0.47332 0.47553 Eigenvalues --- 0.47928 0.48475 0.49200 0.51190 0.51355 Eigenvalues --- 0.52546 0.53678 0.54052 0.56171 0.59276 Eigenvalues --- 0.65025 0.67527 1.26653 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 111 110 109 108 107 106 105 104 103 102 RFO step: Lambda=-2.92174709D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.12669213D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002560 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28399 -0.00000 0.00000 -0.00000 -0.00000 3.28399 R2 3.24078 -0.00000 0.00000 -0.00000 -0.00000 3.24078 R3 2.56040 -0.00000 0.00000 -0.00000 -0.00000 2.56039 R4 2.54003 0.00000 0.00000 -0.00000 -0.00000 2.54003 R5 2.65202 -0.00000 0.00000 -0.00000 -0.00000 2.65202 R6 1.84701 -0.00000 0.00000 -0.00000 -0.00000 1.84701 R7 2.55187 -0.00000 0.00000 -0.00000 -0.00000 2.55187 R8 2.54375 0.00000 0.00000 0.00000 0.00000 2.54375 R9 2.73198 -0.00000 0.00000 0.00000 0.00000 2.73198 R10 2.49770 -0.00000 0.00000 0.00000 0.00000 2.49770 R11 2.56659 -0.00000 0.00000 -0.00000 -0.00000 2.56659 R12 2.49785 0.00000 0.00000 0.00000 0.00000 2.49786 R13 2.46561 0.00000 0.00000 0.00000 0.00000 2.46561 R14 2.60519 -0.00000 0.00000 -0.00000 -0.00000 2.60519 R15 2.19787 -0.00000 0.00000 0.00000 0.00000 2.19787 R16 2.04441 -0.00000 0.00000 0.00000 0.00000 2.04441 R17 2.04293 0.00000 0.00000 -0.00000 -0.00000 2.04293 R18 2.93706 0.00000 0.00000 0.00000 0.00000 2.93706 R19 2.06209 -0.00000 0.00000 -0.00000 -0.00000 2.06209 R20 2.06233 -0.00000 0.00000 -0.00000 -0.00000 2.06233 R21 2.95973 -0.00000 0.00000 -0.00000 -0.00000 2.95973 R22 2.88182 0.00000 0.00000 0.00000 0.00000 2.88182 R23 2.89967 -0.00000 0.00000 0.00000 0.00000 2.89967 R24 2.84265 0.00000 0.00000 0.00000 0.00000 2.84265 R25 2.06638 -0.00000 0.00000 -0.00000 -0.00000 2.06638 R26 2.06435 0.00000 0.00000 0.00000 0.00000 2.06435 R27 2.06555 -0.00000 0.00000 -0.00000 -0.00000 2.06555 R28 2.06492 0.00000 0.00000 -0.00000 -0.00000 2.06492 R29 2.59246 0.00000 0.00000 0.00000 0.00000 2.59246 R30 2.04197 0.00000 0.00000 -0.00000 -0.00000 2.04197 R31 2.77702 -0.00000 0.00000 0.00000 0.00000 2.77702 R32 2.70086 0.00000 0.00000 0.00000 0.00000 2.70086 R33 2.65142 0.00000 0.00000 0.00000 0.00000 2.65142 R34 2.65026 -0.00000 0.00000 -0.00000 -0.00000 2.65026 R35 2.61765 0.00000 0.00000 -0.00000 -0.00000 2.61765 R36 2.05050 -0.00000 0.00000 -0.00000 -0.00000 2.05050 R37 2.65080 0.00000 0.00000 0.00000 0.00000 2.65080 R38 2.04971 0.00000 0.00000 -0.00000 -0.00000 2.04971 R39 2.64891 0.00000 0.00000 -0.00000 -0.00000 2.64891 R40 2.61958 0.00000 0.00000 0.00000 0.00000 2.61958 R41 2.04993 0.00000 0.00000 0.00000 0.00000 2.04993 R42 2.04882 -0.00000 0.00000 -0.00000 -0.00000 2.04882 R43 2.63789 -0.00000 0.00000 -0.00000 -0.00000 2.63789 R44 2.63943 0.00000 0.00000 -0.00000 -0.00000 2.63943 R45 2.62049 0.00000 0.00000 0.00000 0.00000 2.62049 R46 2.04610 0.00000 0.00000 0.00000 0.00000 2.04610 R47 2.61997 -0.00000 0.00000 0.00000 0.00000 2.61997 R48 2.62934 0.00000 0.00000 0.00000 0.00000 2.62934 R49 2.04877 0.00000 0.00000 0.00000 0.00000 2.04877 R50 2.61846 -0.00000 0.00000 -0.00000 -0.00000 2.61846 R51 2.04931 0.00000 0.00000 -0.00000 -0.00000 2.04931 A1 1.56409 0.00000 0.00000 0.00000 0.00000 1.56409 A2 1.85758 -0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000150 0.000006 NO RMS Displacement 0.000026 0.000004 NO Predicted change in Energy=-1.387587D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965005 7.977807 6.696180 2 9 0 -2.000555 10.814038 2.790447 3 9 0 2.384584 9.355867 -0.047436 4 8 0 1.084285 8.430112 4.473324 5 7 0 1.112237 11.209731 5.093613 6 7 0 2.117104 10.937283 5.953599 7 7 0 2.694615 12.634657 4.573016 8 7 0 -0.488044 7.380434 6.491701 9 7 0 3.764726 4.202467 11.976112 10 6 0 3.038856 11.816496 5.601010 11 6 0 1.474435 12.219234 4.280167 12 6 0 -0.110568 10.438705 5.111381 13 6 0 -0.054000 9.196429 4.179093 14 6 0 -1.351653 8.342121 4.377334 15 6 0 -1.365910 7.116381 3.454371 16 6 0 -1.473551 7.894175 5.808174 17 6 0 -2.183210 7.277920 8.052648 18 6 0 -0.863214 7.031638 7.771604 19 6 0 2.980869 4.684905 11.265098 20 6 0 0.124511 6.436285 8.682370 21 6 0 -0.109851 6.366543 10.063972 22 6 0 0.820452 5.791082 10.913777 23 6 0 2.016714 5.277022 10.391876 24 6 0 2.266439 5.348612 9.014414 25 6 0 1.326456 5.923457 8.173225 26 6 0 0.067771 9.647530 2.727444 27 6 0 1.184452 9.289980 1.969982 28 6 0 1.297006 9.716443 0.655295 29 6 0 0.330560 10.498854 0.042111 30 6 0 -0.788114 10.862854 0.785095 31 6 0 -0.898402 10.436320 2.098820 32 1 0 3.991812 11.872389 6.110090 33 1 0 0.826405 12.616654 3.511515 34 1 0 0.907645 7.989450 5.327673 35 1 0 -2.211413 8.975234 4.141370 36 1 0 -2.733404 7.070023 8.959113 37 1 0 -1.019852 6.780918 10.485375 38 1 0 0.631551 5.744479 11.980846 39 1 0 3.191784 4.951562 8.610892 40 1 0 1.515280 5.972394 7.106726 41 1 0 1.959302 8.679497 2.416374 42 1 0 0.452546 10.813412 -0.988220 43 1 0 -1.576571 11.472910 0.358251 44 1 0 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6.342575 9.528587 4.981529 5.922415 18 C 2.543481 6.357045 8.779956 4.077638 5.341396 19 C 8.189727 11.584497 12.253443 7.984472 9.173460 20 C 3.983259 7.641688 9.478470 4.755268 6.053145 21 C 4.700010 8.732648 10.835074 6.077797 7.046590 22 C 6.074502 9.958748 11.631956 6.965165 7.957462 23 C 6.765348 10.226374 11.213900 6.770573 8.005417 24 C 6.297212 9.317504 9.909045 5.613789 7.145459 25 C 4.981832 7.997568 8.971084 4.475627 6.121650 26 C 5.266552 2.375434 3.626658 2.358708 3.021612 27 C 6.424697 3.624940 2.348326 2.648797 3.667115 28 C 7.594727 4.078909 1.344125 4.034506 4.686440 29 C 7.841752 3.617567 2.352329 4.948075 5.160818 30 C 6.928439 2.343892 3.609727 4.798661 4.721757 31 C 5.608106 1.354903 4.068389 3.687029 3.689121 32 H 7.994283 6.931710 6.843333 4.793953 3.124786 33 H 6.784967 3.429441 5.072158 4.303337 2.136391 34 H 4.107355 4.782619 5.739359 0.977393 3.235252 35 H 2.844260 2.291431 6.230102 3.356930 4.116600 36 H 2.449199 7.253079 10.608337 6.045403 6.846038 37 H 4.424270 8.742983 11.364887 6.579665 7.295977 38 H 6.771312 10.820899 12.680490 7.986268 8.805341 39 H 7.122523 9.757387 9.747621 5.801839 7.473985 40 H 4.925767 7.377864 7.961509 3.627801 5.625368 41 H 6.561853 4.514052 2.590116 2.249198 3.779843 42 H 8.875264 4.505112 2.596591 5.992302 6.130331 43 H 7.369725 2.555279 4.509679 5.768241 5.451845 44 H 4.154748 2.315655 6.152686 3.361341 2.072820 45 H 3.493937 3.843431 6.773109 2.724635 2.043143 46 H 4.209973 4.652465 5.472923 2.626611 5.185003 47 H 3.464767 4.390635 6.573838 3.943766 5.962004 48 H 4.611182 3.469975 4.882248 3.361992 5.264101 6 7 8 9 10 6 N 0.000000 7 N 2.262875 0.000000 8 N 4.441568 6.435645 0.000000 9 N 9.183848 11.271769 7.633104 0.000000 10 C 1.321727 1.358182 5.736811 9.957020 0.000000 11 C 2.203814 1.321808 5.670643 11.346433 2.086681 12 C 2.433194 3.602928 3.376506 10.051522 3.472307 13 C 3.300475 4.419442 2.972270 10.015779 4.295621 14 C 4.609963 5.902240 2.478147 10.052636 5.731076 15 C 5.742544 6.941944 3.172655 10.365055 6.789779 16 C 4.708976 6.432059 1.304747 8.894476 5.982419 17 C 6.024089 8.037141 2.306654 7.760794 7.340244 18 C 5.238464 7.367695 1.378609 6.862938 6.544655 19 C 8.249263 10.395406 6.487261 1.163064 9.107407 20 C 5.628108 7.868420 2.462858 5.393500 6.850902 21 C 6.538055 8.792319 3.732576 4.832375 7.715852 22 C 7.264162 9.515895 4.877802 3.510128 8.333812 23 C 7.193535 9.404971 5.090139 2.592299 8.170796 24 C 6.373707 8.543758 4.252006 3.511434 7.354012 25 C 5.539884 7.737801 2.871013 4.834140 6.654060 26 C 4.033771 4.385131 4.429253 11.351389 4.667884 27 C 4.410516 4.499249 5.185513 11.517953 4.796505 28 C 5.498639 5.081124 6.535057 12.831775 5.648394 29 C 6.191095 5.538909 7.210539 13.923303 6.322373 30 C 5.929525 5.442153 6.691983 13.795940 6.224803 31 C 4.919711 4.885089 5.366957 12.576429 5.447221 32 H 2.100819 2.150900 6.355501 9.658648 1.081856 33 H 3.232641 2.148794 6.166626 12.291528 3.146614 34 H 3.247198 5.033957 1.916718 8.167367 4.388970 35 H 5.086243 6.135699 3.322265 10.948822 6.145620 36 H 6.893203 8.925603 3.350541 7.716920 8.192976 37 H 6.903105 9.111504 4.073288 5.635857 8.104763 38 H 8.093194 10.325053 5.836143 3.492077 9.130544 39 H 6.636641 8.693766 4.891986 3.494869 7.497340 40 H 5.132448 7.224698 2.524705 5.648324 6.224307 41 H 4.199341 4.564546 4.928017 10.709433 4.598707 42 H 7.139674 6.266670 8.283675 14.924779 7.149344 43 H 6.725924 6.112032 7.453353 14.709299 6.993336 44 H 3.260676 3.958123 4.089060 10.982974 4.117751 45 H 2.519280 4.186327 2.765976 9.227466 3.748312 46 H 5.644316 6.975022 2.990954 9.638837 6.676215 47 H 6.640196 7.930150 3.470090 10.544171 7.749320 48 H 6.089324 6.953956 4.179881 11.327725 6.994906 11 12 13 14 15 11 C 0.000000 12 C 2.524566 0.000000 13 C 3.388757 1.554224 0.000000 14 C 4.798773 2.544560 1.566220 0.000000 15 C 5.898186 3.919107 2.563772 1.534438 0.000000 16 C 5.452665 2.969491 2.522874 1.504267 2.481317 17 C 7.212944 4.789307 4.818573 3.915603 4.673138 18 C 6.675769 4.387639 4.271684 3.671105 4.347227 19 C 10.383868 8.973931 8.931727 8.921170 9.263585 20 C 7.392170 5.369040 5.284862 4.934026 5.478673 21 C 8.379520 6.411760 6.530174 6.146774 6.769546 22 C 9.260325 7.492329 7.597172 7.345130 7.885387 23 C 9.265062 7.684526 7.632056 7.544233 7.934378 24 C 8.381277 6.840532 6.600792 6.599560 6.872629 25 C 7.403689 5.641577 5.345194 5.237461 5.562327 26 C 3.317124 2.518118 1.524993 2.537911 2.998429 27 C 3.741867 3.586786 2.534302 3.622928 3.665008 28 C 4.408530 4.728597 3.809564 4.770506 4.656851 29 C 4.714793 5.088783 4.354173 5.125963 5.095356 30 C 4.378860 4.399513 3.851638 4.424460 4.636263 31 C 3.683396 3.113873 2.564737 3.127736 3.616362 32 H 3.131471 4.458967 5.220929 6.634595 7.640525 33 H 1.081069 2.860236 3.594261 4.874957 5.921360 34 H 4.394268 2.661276 1.923745 2.476277 3.072549 35 H 4.912054 2.737923 2.169051 1.093480 2.154570 36 H 8.130979 5.747377 5.877874 4.951785 5.672246 37 H 8.619823 6.563994 6.821786 6.313130 7.047503 38 H 10.096206 8.353206 8.558814 8.276125 8.864127 39 H 8.632701 7.298003 6.942251 7.075431 7.214480 40 H 6.856684 5.154873 4.629047 4.613512 4.790580 41 H 4.029709 3.826518 2.725396 3.862850 3.818089 42 H 5.547656 6.136989 5.438046 6.176697 6.058996 43 H 5.024645 5.080452 4.701003 5.099555 5.348802 44 H 2.722210 1.091211 2.189402 2.814673 4.226146 45 H 3.301000 1.091335 2.177555 2.731169 4.177299 46 H 6.082125 4.225622 2.786890 2.169896 1.092406 47 H 6.849151 4.711693 3.515118 2.171809 1.093040 48 H 5.881382 4.241643 2.830941 2.174930 1.092708 16 17 18 19 20 16 C 0.000000 17 C 2.433321 0.000000 18 C 2.229695 1.371871 0.000000 19 C 7.740756 6.611451 5.699880 0.000000 20 C 3.597256 2.535839 1.469538 4.230437 0.000000 21 C 4.722833 3.029002 2.502970 3.717952 1.403073 22 C 5.979351 4.406669 3.774515 2.452440 2.424829 23 C 6.327856 5.207201 4.270654 1.429236 2.801202 24 C 5.545033 4.944350 3.764556 2.452855 2.425106 25 C 4.161398 3.763889 2.486768 3.718975 1.402459 26 C 3.865336 6.248181 5.757879 10.295889 6.765830 27 C 4.872881 7.237980 6.553767 10.527726 7.370427 28 C 6.127708 8.531068 7.906742 11.862532 8.750320 29 C 6.579260 8.992339 8.555218 12.914395 9.549922 30 C 5.874878 8.222856 7.968385 12.735884 9.099140 31 C 4.533498 6.861070 6.616160 11.495571 7.771085 32 H 6.766648 7.938109 7.054415 8.902586 7.150095 33 H 5.732909 7.627696 7.224651 11.299222 8.088718 34 H 2.431060 4.181524 3.166408 7.104315 3.778837 35 H 2.119283 4.263773 4.332875 9.803785 5.702936 36 H 3.492116 1.080562 2.215686 6.607517 2.940390 37 H 4.829223 2.742002 2.729826 4.583341 2.163138 38 H 6.866916 5.070017 4.648529 2.674751 3.408171 39 H 6.187048 5.883379 4.634019 2.675892 3.408471 40 H 3.783199 4.034600 2.687246 4.593216 2.152228 41 H 4.889327 7.133892 6.273797 9.762186 6.903707 42 H 7.643479 10.059036 9.631592 13.931792 10.620130 43 H 6.520707 8.784629 8.671308 13.631089 9.876854 44 H 3.383730 5.143337 5.012090 9.889194 6.133647 45 H 2.554147 3.924900 3.538973 8.136075 4.485799 46 H 2.767143 4.797973 4.189081 8.574516 5.085191 47 H 2.690778 4.482558 4.395140 9.433944 5.581216 48 H 3.436310 5.707168 5.403769 10.242327 6.526814 21 22 23 24 25 21 C 0.000000 22 C 1.385203 0.000000 23 C 2.411816 1.402741 0.000000 24 C 2.790074 2.427806 1.401745 0.000000 25 C 2.415414 2.790016 2.411793 1.386223 0.000000 26 C 8.038723 9.080461 9.035665 7.927221 6.716364 27 C 8.702550 9.610736 9.366151 8.144268 7.059311 28 C 10.085845 10.994180 10.725084 9.481171 8.420622 29 C 10.849316 11.857329 11.714448 10.524963 9.383022 30 C 10.333170 11.441178 11.461187 10.366235 9.135289 31 C 8.979339 10.111189 10.192695 9.150214 7.887605 32 H 7.922825 8.373483 8.107624 7.346542 6.837429 33 H 9.103579 10.068860 10.130469 9.229303 8.171932 34 H 5.108977 6.003747 5.850936 4.734174 3.541313 35 H 6.804340 8.074436 8.403728 7.546529 6.171362 36 H 2.932342 4.252798 5.275536 5.288170 4.291234 37 H 1.085076 2.133078 3.389864 3.874911 3.403885 38 H 2.147335 1.084662 2.159171 3.410175 3.874649 39 H 3.874843 3.410468 2.158384 1.084778 2.148391 40 H 3.397309 3.874183 3.395171 2.143039 1.084191 41 H 8.253297 9.046866 8.671146 7.397517 6.413859 42 H 11.926520 12.923494 12.751660 11.541531 10.421490 43 H 11.064686 12.224894 12.327788 11.278516 10.014880 44 H 7.098123 8.256974 8.570630 7.793869 6.557328 45 H 5.426021 6.527696 6.827933 6.109297 4.918561 46 H 6.442093 7.429284 7.308234 6.150787 4.920439 47 H 6.779013 7.935139 8.090051 7.124720 5.812751 48 H 7.832577 8.935467 8.935622 7.822569 6.540389 26 27 28 29 30 26 C 0.000000 27 C 1.395910 0.000000 28 C 2.410304 1.386701 0.000000 29 C 2.829280 2.430473 1.386428 0.000000 30 C 2.445868 2.787276 2.383030 1.391386 0.000000 31 C 1.396727 2.380961 2.724299 2.396730 1.385629 32 H 5.638297 5.629441 6.454833 7.218846 7.226509 33 H 3.163224 3.683922 4.097643 4.094838 3.621581 34 H 3.196218 3.611383 4.996521 5.879397 5.636228 35 H 2.765113 4.043005 5.001111 5.058357 4.105298 36 H 7.302317 8.314190 9.602142 10.032831 9.218692 37 H 8.341815 9.146926 10.517395 11.167293 10.526696 38 H 10.058683 10.634551 12.020292 12.854108 12.391854 39 H 8.150248 8.182477 9.464977 10.601088 10.584236 40 H 5.897459 6.123885 7.462339 8.473559 8.317766 41 H 2.147496 1.082750 2.148322 3.405875 3.869937 42 H 3.913246 3.406977 2.148860 1.084163 2.164793 43 H 3.413056 3.871190 3.380956 2.164689 1.084449 44 H 2.742013 3.991974 4.931934 4.989356 4.054718 45 H 3.462761 4.491335 5.717433 6.141307 5.436163 46 H 3.324127 3.653948 4.733631 5.438515 5.221745 47 H 4.007962 4.727077 5.638550 5.958997 5.404777 48 H 2.666613 3.192119 3.927452 4.234299 3.845796 31 32 33 34 35 31 C 0.000000 32 H 6.485890 0.000000 33 H 3.118416 4.162490 0.000000 34 H 4.435591 5.020108 4.971524 0.000000 35 H 2.833864 7.123859 4.783826 3.479598 0.000000 36 H 7.858932 8.741177 8.550654 5.223977 5.207010 37 H 9.149372 8.377527 9.278965 5.637170 6.817715 38 H 11.045749 9.127344 10.908452 7.027150 8.943020 39 H 9.445595 7.402155 9.505383 5.022508 8.084621 40 H 7.129629 6.475834 7.585926 2.757311 5.630153 41 H 3.369531 5.288591 4.240754 3.171405 4.523045 42 H 3.390734 8.002115 4.862002 6.933425 6.065334 43 H 2.136356 8.015618 4.126199 6.557514 4.577489 44 H 2.809096 5.155180 2.682109 3.643059 2.561367 45 H 4.107627 4.597729 3.789306 2.556659 3.021117 46 H 4.247832 7.419813 6.259196 2.651606 3.062893 47 H 4.427760 8.597278 6.840032 3.881778 2.513497 48 H 3.064318 7.889443 5.744992 3.746691 2.475770 36 37 38 39 40 36 H 0.000000 37 H 2.312860 0.000000 38 H 4.712840 2.457188 0.000000 39 H 6.302142 4.959649 4.305822 0.000000 40 H 4.763134 4.300683 4.958827 2.472909 0.000000 41 H 8.210928 8.808447 10.092393 7.334069 5.433688 42 H 11.095615 12.250402 13.925617 11.576168 9.491734 43 H 9.731316 11.175123 13.144408 11.548649 9.238893 44 H 6.034512 7.109565 9.064494 8.308918 6.115117 45 H 4.830501 5.527247 7.346052 6.681085 4.607090 46 H 5.808962 6.878071 8.454565 6.377231 4.041252 47 H 5.372683 6.965338 8.864403 7.543126 5.155863 48 H 6.703277 8.112588 9.924789 8.087702 5.702734 41 42 43 44 45 41 H 0.000000 42 H 4.291289 0.000000 43 H 4.953930 2.522942 0.000000 44 H 4.477062 5.989581 4.533645 0.000000 45 H 4.567111 7.200579 6.087146 1.772236 0.000000 46 H 3.494828 6.393027 6.056471 4.767278 4.408128 47 H 4.896580 6.872468 5.984037 4.909724 4.823196 48 H 3.556773 5.130745 4.542090 4.415797 4.737551 46 47 48 46 H 0.000000 47 H 1.775401 0.000000 48 H 1.774650 1.771091 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2295883 0.0722157 0.0655256 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2350928750 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-53453.chk" B after Tr= -0.000025 -0.000005 0.000010 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40649283. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 727. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 2748 2602. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 727. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 2210 1155. Error on total polarization charges = 0.00935 SCF Done: E(RAPF) = -1794.20712089 A.U. after 4 cycles NFock= 4 Conv=0.33D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000086 0.000000211 0.000000082 2 9 0.000000245 0.000000799 0.000000471 3 9 -0.000000030 0.000000711 0.000000075 4 8 0.000000028 0.000000047 -0.000000280 5 7 0.000000190 0.000000016 0.000000355 6 7 0.000000567 -0.000000393 0.000000541 7 7 0.000000411 -0.000000207 0.000000693 8 7 -0.000000211 -0.000000000 -0.000000299 9 7 -0.000000505 -0.000001618 -0.000000927 10 6 0.000000466 -0.000000439 0.000000430 11 6 0.000000617 0.000000113 0.000000705 12 6 0.000000325 -0.000000019 0.000000296 13 6 0.000000131 0.000000483 0.000000150 14 6 -0.000000042 0.000000285 0.000000020 15 6 -0.000000249 0.000000615 -0.000000162 16 6 0.000000031 0.000000160 -0.000000098 17 6 -0.000000150 -0.000000025 -0.000000257 18 6 -0.000000200 -0.000000324 -0.000000020 19 6 -0.000000354 -0.000001434 -0.000000722 20 6 -0.000000195 -0.000000537 -0.000000340 21 6 -0.000000186 -0.000000735 -0.000000466 22 6 -0.000000107 -0.000001090 -0.000000575 23 6 -0.000000416 -0.000001088 -0.000000582 24 6 -0.000000445 -0.000000881 -0.000000623 25 6 -0.000000257 -0.000000674 -0.000000446 26 6 0.000000134 0.000000520 0.000000223 27 6 0.000000083 0.000000477 0.000000072 28 6 -0.000000036 0.000000726 0.000000234 29 6 0.000000202 0.000000982 0.000000334 30 6 0.000000240 0.000000981 0.000000435 31 6 0.000000082 0.000000824 0.000000333 32 1 0.000000471 -0.000000630 0.000000492 33 1 0.000000523 0.000000286 0.000000727 34 1 -0.000000124 -0.000000139 0.000000129 35 1 0.000000018 0.000000649 0.000000133 36 1 -0.000000070 -0.000000224 -0.000000160 37 1 -0.000000120 -0.000000677 -0.000000265 38 1 -0.000000214 -0.000001199 -0.000000500 39 1 -0.000000427 -0.000000989 -0.000000700 40 1 -0.000000328 -0.000000476 -0.000000516 41 1 -0.000000075 0.000000332 -0.000000007 42 1 0.000000158 0.000001126 0.000000424 43 1 0.000000268 0.000001184 0.000000586 44 1 0.000000330 0.000000310 0.000000429 45 1 0.000000209 0.000000005 0.000000372 46 1 -0.000000329 0.000000464 -0.000000343 47 1 -0.000000338 0.000000688 -0.000000294 48 1 -0.000000232 0.000000803 -0.000000160 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001618 RMS 0.000000500 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000254 RMS 0.000000045 Search for a local minimum. Step number 112 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 13 14 15 16 17 18 19 20 21 112 DE= 1.82D-12 DEPred=-1.39D-11 R=-1.31D-01 Trust test=-1.31D-01 RLast= 9.15D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 0 -1 -1 0 -1 -1 0 0 ITU= -1 0 -1 0 0 -1 -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 ITU= 0 0 -1 -1 0 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 ITU= 0 -1 -1 0 0 0 -1 0 0 -1 0 0 0 0 0 0 0 0 0 1 Eigenvalues --- 0.00220 0.00264 0.00299 0.00394 0.00494 Eigenvalues --- 0.00815 0.00947 0.01274 0.01458 0.01640 Eigenvalues --- 0.01795 0.01929 0.02049 0.02068 0.02078 Eigenvalues --- 0.02129 0.02142 0.02154 0.02175 0.02186 Eigenvalues --- 0.02195 0.02202 0.02213 0.02229 0.02234 Eigenvalues --- 0.02255 0.02266 0.02291 0.02301 0.02413 Eigenvalues --- 0.02475 0.02499 0.03122 0.04593 0.04696 Eigenvalues --- 0.04877 0.05093 0.05496 0.05564 0.05583 Eigenvalues --- 0.05806 0.06098 0.06165 0.06628 0.07322 Eigenvalues --- 0.07409 0.08459 0.08617 0.09902 0.12592 Eigenvalues --- 0.15082 0.15505 0.15784 0.15942 0.15957 Eigenvalues --- 0.15994 0.16001 0.16002 0.16012 0.16018 Eigenvalues --- 0.16025 0.16115 0.16184 0.16963 0.18593 Eigenvalues --- 0.19128 0.19346 0.20745 0.21996 0.22058 Eigenvalues --- 0.22322 0.22827 0.23015 0.23384 0.23755 Eigenvalues --- 0.23986 0.24518 0.24682 0.24854 0.24975 Eigenvalues --- 0.25083 0.25176 0.25803 0.26416 0.26584 Eigenvalues --- 0.27203 0.28502 0.29402 0.30056 0.31049 Eigenvalues --- 0.32207 0.33579 0.34444 0.34501 0.34531 Eigenvalues --- 0.34667 0.34746 0.34814 0.35009 0.35354 Eigenvalues --- 0.35415 0.35441 0.35466 0.35497 0.35576 Eigenvalues --- 0.35686 0.35982 0.36112 0.36545 0.37073 Eigenvalues --- 0.39601 0.40897 0.41285 0.42173 0.42339 Eigenvalues --- 0.42894 0.44198 0.45336 0.45641 0.46598 Eigenvalues --- 0.46779 0.46862 0.47196 0.47314 0.47548 Eigenvalues --- 0.47932 0.48481 0.49244 0.51292 0.51509 Eigenvalues --- 0.52724 0.53748 0.54069 0.56160 0.59249 Eigenvalues --- 0.64961 0.67632 1.26688 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 112 111 110 109 108 107 106 105 104 103 RFO step: Lambda=-3.27226228D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.19970832D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002621 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28399 0.00000 0.00000 0.00000 0.00000 3.28399 R2 3.24078 -0.00000 0.00000 0.00000 0.00000 3.24078 R3 2.56039 0.00000 0.00000 0.00000 0.00000 2.56040 R4 2.54003 0.00000 0.00000 0.00000 0.00000 2.54003 R5 2.65202 0.00000 0.00000 0.00000 0.00000 2.65202 R6 1.84701 0.00000 0.00000 0.00000 0.00000 1.84701 R7 2.55187 0.00000 0.00000 0.00000 0.00000 2.55187 R8 2.54375 -0.00000 0.00000 0.00000 0.00000 2.54375 R9 2.73198 -0.00000 0.00000 -0.00000 -0.00000 2.73198 R10 2.49770 -0.00000 0.00000 -0.00000 -0.00000 2.49770 R11 2.56659 -0.00000 0.00000 0.00000 0.00000 2.56659 R12 2.49786 -0.00000 0.00000 -0.00000 -0.00000 2.49785 R13 2.46561 -0.00000 0.00000 -0.00000 -0.00000 2.46561 R14 2.60519 0.00000 0.00000 0.00000 0.00000 2.60519 R15 2.19787 -0.00000 0.00000 -0.00000 -0.00000 2.19787 R16 2.04441 -0.00000 0.00000 -0.00000 -0.00000 2.04441 R17 2.04293 0.00000 0.00000 0.00000 0.00000 2.04293 R18 2.93706 -0.00000 0.00000 -0.00000 -0.00000 2.93706 R19 2.06209 0.00000 0.00000 0.00000 0.00000 2.06209 R20 2.06233 0.00000 0.00000 0.00000 0.00000 2.06233 R21 2.95973 0.00000 0.00000 0.00000 0.00000 2.95973 R22 2.88182 0.00000 0.00000 -0.00000 -0.00000 2.88182 R23 2.89967 -0.00000 0.00000 -0.00000 -0.00000 2.89967 R24 2.84265 0.00000 0.00000 -0.00000 -0.00000 2.84265 R25 2.06638 0.00000 0.00000 0.00000 0.00000 2.06638 R26 2.06435 -0.00000 0.00000 -0.00000 -0.00000 2.06435 R27 2.06555 0.00000 0.00000 0.00000 0.00000 2.06555 R28 2.06492 0.00000 0.00000 0.00000 0.00000 2.06492 R29 2.59246 -0.00000 0.00000 -0.00000 -0.00000 2.59246 R30 2.04197 0.00000 0.00000 0.00000 0.00000 2.04197 R31 2.77702 -0.00000 0.00000 -0.00000 -0.00000 2.77702 R32 2.70086 -0.00000 0.00000 0.00000 0.00000 2.70086 R33 2.65142 -0.00000 0.00000 -0.00000 -0.00000 2.65142 R34 2.65026 -0.00000 0.00000 0.00000 0.00000 2.65026 R35 2.61765 0.00000 0.00000 0.00000 0.00000 2.61765 R36 2.05050 0.00000 0.00000 0.00000 0.00000 2.05050 R37 2.65080 -0.00000 0.00000 -0.00000 -0.00000 2.65080 R38 2.04971 0.00000 0.00000 0.00000 0.00000 2.04971 R39 2.64891 -0.00000 0.00000 0.00000 0.00000 2.64891 R40 2.61958 -0.00000 0.00000 -0.00000 -0.00000 2.61958 R41 2.04993 -0.00000 0.00000 0.00000 0.00000 2.04993 R42 2.04882 0.00000 0.00000 0.00000 0.00000 2.04882 R43 2.63789 0.00000 0.00000 0.00000 0.00000 2.63789 R44 2.63943 0.00000 0.00000 0.00000 0.00000 2.63943 R45 2.62049 -0.00000 0.00000 -0.00000 -0.00000 2.62049 R46 2.04610 -0.00000 0.00000 -0.00000 -0.00000 2.04610 R47 2.61997 -0.00000 0.00000 -0.00000 -0.00000 2.61997 R48 2.62934 0.00000 0.00000 -0.00000 -0.00000 2.62934 R49 2.04877 -0.00000 0.00000 -0.00000 -0.00000 2.04877 R50 2.61846 0.00000 0.00000 0.00000 0.00000 2.61846 R51 2.04931 0.00000 0.00000 0.00000 0.00000 2.04931 A1 1.56409 0.00000 0.00000 -0.00000 -0.00000 1.56409 A2 1.85758 -0.00000 0.00000 0.00000 0.00000 1.85758 A3 1.91338 -0.00000 0.00000 -0.00000 -0.00000 1.91338 A4 2.11061 0.00000 0.00000 0.00000 0.00000 2.11061 A5 2.25878 -0.00000 0.00000 -0.00000 -0.00000 2.25878 A6 1.78734 -0.00000 0.00000 -0.00000 -0.00000 1.78733 A7 1.78476 0.00000 0.00000 -0.00000 -0.00000 1.78476 A8 1.96107 0.00000 0.00000 -0.00000 -0.00000 1.96107 A9 2.01072 0.00000 0.00000 0.00000 0.00000 2.01072 A10 2.12132 -0.00000 0.00000 0.00000 0.00000 2.12132 A11 2.15113 -0.00000 0.00000 -0.00000 -0.00000 2.15113 A12 1.92858 0.00000 0.00000 0.00000 0.00000 1.92858 A13 2.14607 -0.00000 0.00000 -0.00000 -0.00000 2.14607 A14 2.20848 -0.00000 0.00000 -0.00000 -0.00000 2.20848 A15 1.96939 0.00000 0.00000 0.00000 0.00000 1.96939 A16 1.89858 -0.00000 0.00000 -0.00000 -0.00000 1.89858 A17 1.85784 -0.00000 0.00000 0.00000 0.00000 1.85784 A18 1.92835 -0.00000 0.00000 -0.00000 -0.00000 1.92835 A19 1.91199 -0.00000 0.00000 0.00000 0.00000 1.91199 A20 1.89515 0.00000 0.00000 -0.00000 -0.00000 1.89515 A21 1.91794 0.00000 0.00000 0.00000 0.00000 1.91794 A22 1.92584 0.00000 0.00000 -0.00000 -0.00000 1.92584 A23 1.87165 -0.00000 0.00000 0.00000 0.00000 1.87165 A24 1.90700 -0.00000 0.00000 -0.00000 -0.00000 1.90699 A25 1.91502 0.00000 0.00000 -0.00000 -0.00000 1.91502 A26 1.92623 0.00000 0.00000 0.00000 0.00000 1.92623 A27 1.94689 0.00000 0.00000 -0.00000 -0.00000 1.94689 A28 1.92833 -0.00000 0.00000 -0.00000 -0.00000 1.92833 A29 1.88421 -0.00000 0.00000 0.00000 0.00000 1.88421 A30 1.91082 0.00000 0.00000 0.00000 0.00000 1.91082 A31 1.90224 0.00000 0.00000 0.00000 0.00000 1.90224 A32 1.89015 -0.00000 0.00000 0.00000 0.00000 1.89015 A33 1.92431 -0.00000 0.00000 0.00000 0.00000 1.92431 A34 1.92629 0.00000 0.00000 0.00000 0.00000 1.92629 A35 1.93096 -0.00000 0.00000 -0.00000 -0.00000 1.93095 A36 1.89643 0.00000 0.00000 0.00000 0.00000 1.89643 A37 1.89567 0.00000 0.00000 -0.00000 -0.00000 1.89567 A38 1.88930 0.00000 0.00000 0.00000 0.00000 1.88930 A39 1.98177 -0.00000 0.00000 -0.00000 -0.00000 1.98177 A40 2.14274 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2.09597 A59 2.09304 0.00000 0.00000 0.00000 0.00000 2.09304 A60 2.09057 0.00000 0.00000 -0.00000 -0.00000 2.09057 A61 2.09303 -0.00000 0.00000 -0.00000 -0.00000 2.09303 A62 2.09958 0.00000 0.00000 0.00000 0.00000 2.09958 A63 2.10886 -0.00000 0.00000 -0.00000 -0.00000 2.10886 A64 2.08274 0.00000 0.00000 -0.00000 -0.00000 2.08274 A65 2.09156 0.00000 0.00000 0.00000 0.00000 2.09156 A66 2.09976 0.00000 0.00000 -0.00000 -0.00000 2.09976 A67 2.14152 0.00000 0.00000 0.00000 0.00000 2.14152 A68 2.04182 -0.00000 0.00000 -0.00000 -0.00000 2.04182 A69 2.09510 -0.00000 0.00000 -0.00000 -0.00000 2.09510 A70 2.08655 -0.00000 0.00000 0.00000 0.00000 2.08655 A71 2.10154 0.00000 0.00000 0.00000 0.00000 2.10154 A72 2.07013 0.00000 0.00000 0.00000 0.00000 2.07013 A73 2.07623 -0.00000 0.00000 -0.00000 -0.00000 2.07623 A74 2.13682 0.00000 0.00000 0.00000 0.00000 2.13682 A75 2.06226 0.00000 0.00000 -0.00000 -0.00000 2.06226 A76 2.10090 -0.00000 0.00000 -0.00000 -0.00000 2.10090 A77 2.12003 0.00000 0.00000 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0.00000 0.00000 -0.00000 -0.00000 3.13882 D122 -0.00061 -0.00000 0.00000 -0.00000 -0.00000 -0.00061 D123 -0.00349 0.00000 0.00000 -0.00000 -0.00000 -0.00349 D124 3.14026 -0.00000 0.00000 -0.00000 -0.00000 3.14026 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000153 0.000006 NO RMS Displacement 0.000026 0.000004 NO Predicted change in Energy=-1.437251D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965003 7.977806 6.696177 2 9 0 -2.000554 10.814031 2.790447 3 9 0 2.384595 9.355881 -0.047431 4 8 0 1.084289 8.430108 4.473324 5 7 0 1.112230 11.209734 5.093614 6 7 0 2.117112 10.937278 5.953580 7 7 0 2.694586 12.634686 4.573023 8 7 0 -0.488043 7.380427 6.491698 9 7 0 3.764718 4.202458 11.976113 10 6 0 3.038850 11.816508 5.600995 11 6 0 1.474406 12.219257 4.280183 12 6 0 -0.110569 10.438698 5.111384 13 6 0 -0.053996 9.196425 4.179093 14 6 0 -1.351649 8.342114 4.377330 15 6 0 -1.365900 7.116375 3.454368 16 6 0 -1.473549 7.894168 5.808170 17 6 0 -2.183208 7.277921 8.052646 18 6 0 -0.863213 7.031635 7.771602 19 6 0 2.980863 4.684897 11.265098 20 6 0 0.124511 6.436283 8.682369 21 6 0 -0.109833 6.366583 10.063976 22 6 0 0.820469 5.791121 10.913782 23 6 0 2.016709 5.277016 10.391876 24 6 0 2.266416 5.348565 9.014408 25 6 0 1.326435 5.923412 8.173219 26 6 0 0.067776 9.647530 2.727446 27 6 0 1.184459 9.289985 1.969985 28 6 0 1.297015 9.716451 0.655300 29 6 0 0.330567 10.498861 0.042115 30 6 0 -0.788110 10.862854 0.785098 31 6 0 -0.898398 10.436318 2.098822 32 1 0 3.991813 11.872399 6.110063 33 1 0 0.826361 12.616686 3.511549 34 1 0 0.907649 7.989445 5.327673 35 1 0 -2.211409 8.975225 4.141364 36 1 0 -2.733401 7.070024 8.959113 37 1 0 -1.019816 6.780995 10.485381 38 1 0 0.631584 5.744550 11.980856 39 1 0 3.191746 4.951480 8.610883 40 1 0 1.515244 5.972318 7.106716 41 1 0 1.959311 8.679504 2.416377 42 1 0 0.452554 10.813421 -0.988215 43 1 0 -1.576569 11.472909 0.358253 44 1 0 -0.940313 11.089420 4.830621 45 1 0 -0.256496 10.114572 6.143208 46 1 0 -0.483918 6.497373 3.634078 47 1 0 -2.259245 6.513437 3.636407 48 1 0 -1.368437 7.423865 2.405819 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.922303 0.000000 3 F 8.717427 5.423033 0.000000 4 O 4.641381 4.246342 4.794275 0.000000 5 N 5.444024 3.892375 5.611241 2.848133 0.000000 6 N 5.927716 5.193821 6.211642 3.089302 1.350393 7 N 7.630548 5.341975 5.674087 4.503496 2.192111 8 N 2.556170 5.270350 7.410443 2.765482 4.379396 9 N 9.349872 12.701485 13.154015 9.019399 10.173810 10 C 7.209806 5.856598 6.195761 4.069355 2.082660 11 C 6.598127 4.033524 5.268360 3.814072 1.346097 12 C 4.088442 3.016565 5.831956 2.422652 1.445700 13 C 4.036670 2.886880 4.882178 1.403391 2.499969 14 C 2.848277 3.008264 5.879265 2.439416 3.847988 15 C 3.715982 3.810019 5.598588 2.961012 5.058048 16 C 1.737811 4.232019 7.163096 2.934549 4.264952 17 C 1.714949 6.342569 9.528589 4.981528 5.922410 18 C 2.543481 6.357041 8.779958 4.077638 5.341395 19 C 8.189726 11.584495 12.253446 7.984472 9.173468 20 C 3.983259 7.641684 9.478473 4.755268 6.053147 21 C 4.700011 8.732631 10.835064 6.077783 7.046563 22 C 6.074502 9.958734 11.631948 6.965153 7.957440 23 C 6.765346 10.226371 11.213903 6.770573 8.005424 24 C 6.297209 9.317513 9.909061 5.613803 7.145494 25 C 4.981829 7.997578 8.971100 4.475643 6.121687 26 C 5.266551 2.375434 3.626658 2.358708 3.021609 27 C 6.424698 3.624940 2.348326 2.648797 3.667112 28 C 7.594727 4.078909 1.344125 4.034506 4.686435 29 C 7.841750 3.617567 2.352329 4.948075 5.160813 30 C 6.928436 2.343892 3.609727 4.798661 4.721751 31 C 5.608102 1.354903 4.068389 3.687029 3.689116 32 H 7.994290 6.931699 6.843299 4.793952 3.124786 33 H 6.784947 3.429432 5.072207 4.303368 2.136391 34 H 4.107356 4.782619 5.739360 0.977393 3.235259 35 H 2.844260 2.291429 6.230101 3.356930 4.116600 36 H 2.449201 7.253074 10.608339 6.045402 6.846032 37 H 4.424271 8.742954 11.364866 6.579640 7.295924 38 H 6.771314 10.820878 12.680475 7.986250 8.805302 39 H 7.122520 9.757405 9.747648 5.801864 7.474042 40 H 4.925762 7.377886 7.961538 3.627838 5.625435 41 H 6.561855 4.514052 2.590116 2.249198 3.779842 42 H 8.875263 4.505112 2.596590 5.992302 6.130325 43 H 7.369720 2.555279 4.509679 5.768241 5.451839 44 H 4.154734 2.315655 6.152687 3.361341 2.072818 45 H 3.493932 3.843434 6.773107 2.724635 2.043144 46 H 4.209978 4.652466 5.472928 2.626608 5.185005 47 H 3.464775 4.390635 6.573842 3.943764 5.962005 48 H 4.611187 3.469977 4.882250 3.361988 5.264101 6 7 8 9 10 6 N 0.000000 7 N 2.262876 0.000000 8 N 4.441576 6.435657 0.000000 9 N 9.183862 11.271796 7.633103 0.000000 10 C 1.321727 1.358182 5.736823 9.957046 0.000000 11 C 2.203814 1.321808 5.670651 11.346450 2.086681 12 C 2.433195 3.602927 3.376504 10.051520 3.472307 13 C 3.300468 4.419448 2.972270 10.015778 4.295618 14 C 4.609962 5.902244 2.478146 10.052634 5.731078 15 C 5.742538 6.941952 3.172654 10.365051 6.789778 16 C 4.708982 6.432064 1.304747 8.894475 5.982425 17 C 6.024096 8.037138 2.306655 7.760792 7.340249 18 C 5.238472 7.367701 1.378609 6.862937 6.544665 19 C 8.249277 10.395431 6.487260 1.163064 9.107431 20 C 5.628118 7.868431 2.462858 5.393499 6.850917 21 C 6.538034 8.792294 3.732572 4.832375 7.715833 22 C 7.264147 9.515878 4.877799 3.510128 8.333800 23 C 7.193547 9.404992 5.090138 2.592299 8.170818 24 C 6.373750 8.543816 4.252008 3.511433 7.354069 25 C 5.539930 7.737858 2.871016 4.834140 6.654117 26 C 4.033754 4.385133 4.429253 11.351389 4.667872 27 C 4.410493 4.499257 5.185515 11.517954 4.796490 28 C 5.498614 5.081128 6.535058 12.831777 5.648374 29 C 6.191072 5.538905 7.210539 13.923304 6.322353 30 C 5.929508 5.442144 6.691982 13.795939 6.224785 31 C 4.919697 4.885082 5.366957 12.576428 5.447207 32 H 2.100819 2.150900 6.355515 9.658681 1.081856 33 H 3.232641 2.148794 6.166633 12.291543 3.146614 34 H 3.247196 5.033975 1.916719 8.167366 4.388979 35 H 5.086244 6.135697 3.322264 10.948821 6.145619 36 H 6.893211 8.925597 3.350540 7.716915 8.192982 37 H 6.903060 9.111447 4.073280 5.635858 8.104714 38 H 8.093162 10.325015 5.836138 3.492077 9.130511 39 H 6.636707 8.693856 4.891990 3.494868 7.497427 40 H 5.132524 7.224790 2.524713 5.648324 6.224397 41 H 4.199316 4.564561 4.928020 10.709435 4.598694 42 H 7.139651 6.266665 8.283675 14.924780 7.149322 43 H 6.725910 6.112019 7.453351 14.709299 6.993318 44 H 3.260680 3.958118 4.089053 10.982970 4.117751 45 H 2.519289 4.186327 2.765974 9.227461 3.748317 46 H 5.644307 6.975035 2.990951 9.638832 6.676215 47 H 6.640193 7.930156 3.470089 10.544167 7.749321 48 H 6.089313 6.953962 4.179879 11.327721 6.994901 11 12 13 14 15 11 C 0.000000 12 C 2.524565 0.000000 13 C 3.388768 1.554223 0.000000 14 C 4.798777 2.544559 1.566221 0.000000 15 C 5.898196 3.919106 2.563772 1.534438 0.000000 16 C 5.452666 2.969488 2.522874 1.504266 2.481318 17 C 7.212934 4.789298 4.818570 3.915603 4.673142 18 C 6.675769 4.387632 4.271682 3.671104 4.347228 19 C 10.383884 8.973928 8.931726 8.921168 9.263582 20 C 7.392175 5.369034 5.284860 4.934025 5.478672 21 C 8.379490 6.411731 6.530158 6.146769 6.769551 22 C 9.260303 7.492305 7.597159 7.345125 7.885390 23 C 9.265074 7.684522 7.632055 7.544231 7.934375 24 C 8.381323 6.840550 6.600804 6.599562 6.872621 25 C 7.403735 5.641598 5.345208 5.237463 5.562319 26 C 3.317135 2.518118 1.524993 2.537912 2.998431 27 C 3.741887 3.586785 2.534302 3.622929 3.665011 28 C 4.408547 4.728596 3.809564 4.770507 4.656854 29 C 4.714802 5.088783 4.354173 5.125964 5.095359 30 C 4.378861 4.399514 3.851638 4.424460 4.636265 31 C 3.683396 3.113874 2.564737 3.127735 3.616363 32 H 3.131471 4.458968 5.220925 6.634596 7.640522 33 H 1.081069 2.860234 3.594278 4.874964 5.921377 34 H 4.394287 2.661276 1.923746 2.476278 3.072547 35 H 4.912052 2.737924 2.169052 1.093480 2.154570 36 H 8.130967 5.747367 5.877872 4.951786 5.672251 37 H 8.619764 6.563945 6.821758 6.313121 7.047511 38 H 10.096164 8.353171 8.558794 8.276119 8.864132 39 H 8.632774 7.298037 6.942273 7.075436 7.214468 40 H 6.856763 5.154917 4.629077 4.613518 4.790564 41 H 4.029734 3.826517 2.725396 3.862852 3.818092 42 H 5.547664 6.136989 5.438046 6.176697 6.058999 43 H 5.024641 5.080453 4.701003 5.099554 5.348803 44 H 2.722201 1.091212 2.189401 2.814669 4.226143 45 H 3.300997 1.091336 2.177556 2.731171 4.177299 46 H 6.082141 4.225620 2.786890 2.169896 1.092406 47 H 6.849159 4.711692 3.515118 2.171809 1.093040 48 H 5.881392 4.241643 2.830940 2.174930 1.092708 16 17 18 19 20 16 C 0.000000 17 C 2.433321 0.000000 18 C 2.229695 1.371871 0.000000 19 C 7.740754 6.611449 5.699879 0.000000 20 C 3.597256 2.535838 1.469538 4.230436 0.000000 21 C 4.722830 3.029005 2.502969 3.717952 1.403073 22 C 5.979348 4.406671 3.774514 2.452439 2.424829 23 C 6.327855 5.207199 4.270653 1.429236 2.801201 24 C 5.545034 4.944346 3.764555 2.452855 2.425106 25 C 4.161400 3.763885 2.486768 3.718974 1.402459 26 C 3.865336 6.248179 5.757878 10.295888 6.765829 27 C 4.872882 7.237980 6.553767 10.527727 7.370428 28 C 6.127708 8.531068 7.906743 11.862534 8.750321 29 C 6.579259 8.992338 8.555217 12.914396 9.549921 30 C 5.874877 8.222853 7.968383 12.735884 9.099138 31 C 4.533496 6.861067 6.616157 11.495570 7.771082 32 H 6.766657 7.938120 7.054430 8.902618 7.150115 33 H 5.732908 7.627679 7.224646 11.299234 8.088718 34 H 2.431061 4.181524 3.166408 7.104314 3.778836 35 H 2.119283 4.263773 4.332874 9.803785 5.702936 36 H 3.492117 1.080562 2.215685 6.607513 2.940388 37 H 4.829217 2.742010 2.729825 4.583342 2.163138 38 H 6.866913 5.070021 4.648529 2.674750 3.408171 39 H 6.187050 5.883374 4.634019 2.675892 3.408471 40 H 3.783202 4.034593 2.687245 4.593216 2.152228 41 H 4.889329 7.133894 6.273799 9.762189 6.903709 42 H 7.643478 10.059035 9.631591 13.931793 10.620130 43 H 6.520705 8.784624 8.671305 13.631088 9.876851 44 H 3.383722 5.143322 5.012079 9.889188 6.133637 45 H 2.554146 3.924891 3.538965 8.136070 4.485791 46 H 2.767143 4.797978 4.189082 8.574511 5.085190 47 H 2.690779 4.482565 4.395142 9.433940 5.581217 48 H 3.436310 5.707172 5.403769 10.242323 6.526813 21 22 23 24 25 21 C 0.000000 22 C 1.385203 0.000000 23 C 2.411816 1.402741 0.000000 24 C 2.790074 2.427806 1.401745 0.000000 25 C 2.415414 2.790016 2.411793 1.386223 0.000000 26 C 8.038708 9.080448 9.035664 7.927233 6.716377 27 C 8.702537 9.610726 9.366152 8.144282 7.059326 28 C 10.085833 10.994170 10.725086 9.481185 8.420637 29 C 10.849303 11.857318 11.714448 10.524976 9.383035 30 C 10.333155 11.441165 11.461186 10.366247 9.135301 31 C 8.979324 10.111176 10.192693 9.150225 7.887617 32 H 7.922811 8.373476 8.107653 7.346607 6.837492 33 H 9.103546 10.068835 10.130478 9.229345 8.171974 34 H 5.108964 6.003736 5.850935 4.734186 3.541329 35 H 6.804334 8.074432 8.403727 7.546532 6.171366 36 H 2.932348 4.252801 5.275532 5.288162 4.291226 37 H 1.085076 2.133079 3.389864 3.874911 3.403885 38 H 2.147336 1.084662 2.159171 3.410175 3.874649 39 H 3.874844 3.410468 2.158383 1.084778 2.148391 40 H 3.397309 3.874184 3.395172 2.143039 1.084191 41 H 8.253286 9.046857 8.671148 7.397533 6.413876 42 H 11.926507 12.923483 12.751660 11.541544 10.421504 43 H 11.064670 12.224880 12.327787 11.278526 10.014891 44 H 7.098091 8.256948 8.570623 7.793883 6.557343 45 H 5.425989 6.527669 6.827927 6.109313 4.918581 46 H 6.442098 7.429287 7.308231 6.150776 4.920428 47 H 6.779026 7.935148 8.090049 7.124706 5.812736 48 H 7.832579 8.935469 8.935619 7.822562 6.540382 26 27 28 29 30 26 C 0.000000 27 C 1.395911 0.000000 28 C 2.410304 1.386701 0.000000 29 C 2.829280 2.430473 1.386428 0.000000 30 C 2.445868 2.787276 2.383030 1.391386 0.000000 31 C 1.396727 2.380961 2.724299 2.396730 1.385629 32 H 5.638281 5.629417 6.454804 7.218817 7.226486 33 H 3.163251 3.683964 4.097687 4.094871 3.621599 34 H 3.196219 3.611384 4.996522 5.879398 5.636228 35 H 2.765112 4.043005 5.001110 5.058356 4.105296 36 H 7.302315 8.314190 9.602142 10.032830 9.218689 37 H 8.341789 9.146903 10.517372 11.167269 10.526669 38 H 10.058664 10.634534 12.020275 12.854090 12.391834 39 H 8.150270 8.182503 9.465002 10.601112 10.584258 40 H 5.897487 6.123915 7.462367 8.473585 8.317791 41 H 2.147496 1.082750 2.148322 3.405875 3.869937 42 H 3.913246 3.406977 2.148860 1.084163 2.164793 43 H 3.413056 3.871190 3.380956 2.164689 1.084449 44 H 2.742013 3.991974 4.931935 4.989357 4.054720 45 H 3.462761 4.491334 5.717432 6.141308 5.436164 46 H 3.324129 3.653953 4.733636 5.438519 5.221748 47 H 4.007964 4.727079 5.638553 5.958999 5.404778 48 H 2.666615 3.192120 3.927455 4.234302 3.845798 31 32 33 34 35 31 C 0.000000 32 H 6.485873 0.000000 33 H 3.118428 4.162490 0.000000 34 H 4.435591 5.020113 4.971547 0.000000 35 H 2.833862 7.123859 4.783823 3.479600 0.000000 36 H 7.858929 8.741190 8.550633 5.223977 5.207011 37 H 9.149345 8.377484 9.278901 5.637147 6.817704 38 H 11.045729 9.127315 10.908407 7.027134 8.943013 39 H 9.445616 7.402252 9.505453 5.022529 8.084627 40 H 7.129654 6.475930 7.586001 2.757348 5.630160 41 H 3.369531 5.288569 4.240799 3.171407 4.523045 42 H 3.390734 8.002083 4.862034 6.933426 6.065332 43 H 2.136356 8.015596 4.126205 6.557514 4.577486 44 H 2.809096 5.155182 2.682094 3.643058 2.561363 45 H 4.107629 4.597736 3.789298 2.556657 3.021122 46 H 4.247834 7.419809 6.259220 2.651603 3.062893 47 H 4.427761 8.597277 6.840044 3.881777 2.513497 48 H 3.064320 7.889433 5.745012 3.746689 2.475770 36 37 38 39 40 36 H 0.000000 37 H 2.312879 0.000000 38 H 4.712848 2.457190 0.000000 39 H 6.302131 4.959649 4.305822 0.000000 40 H 4.763121 4.300682 4.958828 2.472910 0.000000 41 H 8.210930 8.808426 10.092377 7.334096 5.433722 42 H 11.095615 12.250378 13.925599 11.576192 9.491759 43 H 9.731312 11.175095 13.144387 11.548669 9.238915 44 H 6.034497 7.109513 9.064456 8.308947 6.115154 45 H 4.830492 5.527194 7.346013 6.681116 4.607134 46 H 5.808967 6.878080 8.454571 6.377215 4.041230 47 H 5.372691 6.965359 8.864418 7.543104 5.155834 48 H 6.703282 8.112592 9.924793 8.087692 5.702722 41 42 43 44 45 41 H 0.000000 42 H 4.291289 0.000000 43 H 4.953930 2.522943 0.000000 44 H 4.477062 5.989583 4.533647 0.000000 45 H 4.567110 7.200579 6.087148 1.772236 0.000000 46 H 3.494833 6.393031 6.056474 4.767274 4.408127 47 H 4.896584 6.872470 5.984037 4.909719 4.823197 48 H 3.556774 5.130747 4.542092 4.415795 4.737552 46 47 48 46 H 0.000000 47 H 1.775401 0.000000 48 H 1.774650 1.771091 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2295883 0.0722156 0.0655257 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2348955338 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-53453.chk" B after Tr= 0.000026 0.000005 -0.000010 Rot= 1.000000 -0.000000 0.000000 -0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40649283. Iteration 1 A*A^-1 deviation from unit magnitude is 4.66D-15 for 612. Iteration 1 A*A^-1 deviation from orthogonality is 3.55D-15 for 2421 615. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 612. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2210 1155. Error on total polarization charges = 0.00935 SCF Done: E(RAPF) = -1794.20712089 A.U. after 4 cycles NFock= 4 Conv=0.38D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000043 0.000000226 0.000000040 2 9 0.000000255 0.000000816 0.000000464 3 9 -0.000000028 0.000000694 0.000000104 4 8 -0.000000036 0.000000076 -0.000000026 5 7 0.000000362 -0.000000163 0.000000599 6 7 0.000000271 -0.000000284 0.000000375 7 7 0.000000705 -0.000000220 0.000000751 8 7 -0.000000048 -0.000000076 -0.000000210 9 7 -0.000000433 -0.000001666 -0.000000852 10 6 0.000000450 -0.000000336 0.000000427 11 6 0.000000458 0.000000046 0.000000577 12 6 0.000000311 0.000000213 0.000000339 13 6 0.000000034 0.000000209 0.000000140 14 6 -0.000000022 0.000000413 0.000000001 15 6 -0.000000296 0.000000626 -0.000000209 16 6 -0.000000224 0.000000202 -0.000000048 17 6 -0.000000133 -0.000000091 -0.000000168 18 6 -0.000000169 -0.000000247 -0.000000226 19 6 -0.000000396 -0.000001393 -0.000000762 20 6 -0.000000200 -0.000000535 -0.000000430 21 6 -0.000000205 -0.000000789 -0.000000335 22 6 -0.000000326 -0.000001015 -0.000000479 23 6 -0.000000262 -0.000001167 -0.000000612 24 6 -0.000000329 -0.000000914 -0.000000621 25 6 -0.000000318 -0.000000566 -0.000000525 26 6 0.000000093 0.000000528 0.000000168 27 6 0.000000003 0.000000496 0.000000138 28 6 0.000000039 0.000000747 0.000000126 29 6 0.000000150 0.000000954 0.000000375 30 6 0.000000191 0.000000992 0.000000501 31 6 0.000000189 0.000000775 0.000000316 32 1 0.000000473 -0.000000646 0.000000507 33 1 0.000000507 0.000000302 0.000000692 34 1 -0.000000090 -0.000000045 -0.000000116 35 1 0.000000059 0.000000609 0.000000156 36 1 -0.000000145 -0.000000174 -0.000000201 37 1 -0.000000105 -0.000000736 -0.000000272 38 1 -0.000000230 -0.000001216 -0.000000505 39 1 -0.000000417 -0.000000962 -0.000000723 40 1 -0.000000301 -0.000000472 -0.000000470 41 1 -0.000000063 0.000000311 0.000000003 42 1 0.000000157 0.000001142 0.000000403 43 1 0.000000290 0.000001187 0.000000569 44 1 0.000000355 0.000000287 0.000000541 45 1 0.000000255 -0.000000045 0.000000276 46 1 -0.000000318 0.000000442 -0.000000335 47 1 -0.000000319 0.000000690 -0.000000302 48 1 -0.000000236 0.000000777 -0.000000162 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001666 RMS 0.000000497 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000098 RMS 0.000000027 Search for a local minimum. Step number 113 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 14 15 16 17 18 19 20 21 113 DE= -1.64D-11 DEPred=-1.44D-11 R= 1.14D+00 Trust test= 1.14D+00 RLast= 9.50D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 0 -1 -1 0 -1 -1 0 ITU= 0 -1 0 -1 0 0 -1 -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 -1 ITU= 0 0 0 -1 -1 0 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 ITU= 0 0 -1 -1 0 0 0 -1 0 0 -1 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00215 0.00253 0.00307 0.00390 0.00527 Eigenvalues --- 0.00807 0.00944 0.01271 0.01464 0.01639 Eigenvalues --- 0.01795 0.01929 0.02049 0.02068 0.02078 Eigenvalues --- 0.02129 0.02142 0.02154 0.02175 0.02186 Eigenvalues --- 0.02195 0.02202 0.02213 0.02229 0.02234 Eigenvalues --- 0.02255 0.02265 0.02292 0.02301 0.02415 Eigenvalues --- 0.02475 0.02497 0.03116 0.04585 0.04699 Eigenvalues --- 0.04876 0.05089 0.05498 0.05566 0.05581 Eigenvalues --- 0.05854 0.06086 0.06161 0.06628 0.07335 Eigenvalues --- 0.07397 0.08457 0.08604 0.09903 0.12601 Eigenvalues --- 0.15122 0.15506 0.15773 0.15942 0.15958 Eigenvalues --- 0.15994 0.16001 0.16002 0.16011 0.16019 Eigenvalues --- 0.16025 0.16119 0.16192 0.16971 0.18575 Eigenvalues --- 0.19108 0.19343 0.20760 0.22015 0.22073 Eigenvalues --- 0.22227 0.22804 0.23013 0.23391 0.23757 Eigenvalues --- 0.23986 0.24474 0.24680 0.24853 0.24978 Eigenvalues --- 0.25081 0.25173 0.25807 0.26394 0.26582 Eigenvalues --- 0.27232 0.28511 0.29406 0.30067 0.31066 Eigenvalues --- 0.32211 0.33608 0.34446 0.34500 0.34530 Eigenvalues --- 0.34653 0.34726 0.34814 0.35005 0.35354 Eigenvalues --- 0.35415 0.35440 0.35466 0.35496 0.35573 Eigenvalues --- 0.35687 0.35981 0.36119 0.36531 0.37065 Eigenvalues --- 0.39611 0.40872 0.41269 0.42179 0.42335 Eigenvalues --- 0.42877 0.44174 0.45321 0.45564 0.46569 Eigenvalues --- 0.46772 0.46853 0.47163 0.47367 0.47547 Eigenvalues --- 0.47933 0.48503 0.49211 0.51253 0.51396 Eigenvalues --- 0.52583 0.53713 0.54053 0.56198 0.59266 Eigenvalues --- 0.65027 0.67475 1.26654 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 113 112 111 110 109 108 107 106 105 104 RFO step: Lambda=-1.49696819D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.15123372D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001899 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28399 -0.00000 0.00000 -0.00000 -0.00000 3.28399 R2 3.24078 -0.00000 0.00000 -0.00000 -0.00000 3.24078 R3 2.56040 -0.00000 0.00000 -0.00000 -0.00000 2.56039 R4 2.54003 -0.00000 0.00000 -0.00000 -0.00000 2.54003 R5 2.65202 -0.00000 0.00000 -0.00000 -0.00000 2.65202 R6 1.84701 -0.00000 0.00000 -0.00000 -0.00000 1.84701 R7 2.55187 -0.00000 0.00000 -0.00000 -0.00000 2.55187 R8 2.54375 0.00000 0.00000 0.00000 0.00000 2.54375 R9 2.73198 -0.00000 0.00000 0.00000 0.00000 2.73198 R10 2.49770 0.00000 0.00000 0.00000 0.00000 2.49770 R11 2.56659 -0.00000 0.00000 -0.00000 -0.00000 2.56659 R12 2.49785 0.00000 0.00000 0.00000 0.00000 2.49785 R13 2.46561 0.00000 0.00000 0.00000 0.00000 2.46561 R14 2.60519 0.00000 0.00000 0.00000 0.00000 2.60519 R15 2.19787 0.00000 0.00000 0.00000 0.00000 2.19787 R16 2.04441 -0.00000 0.00000 -0.00000 -0.00000 2.04441 R17 2.04293 0.00000 0.00000 -0.00000 -0.00000 2.04293 R18 2.93706 0.00000 0.00000 0.00000 0.00000 2.93706 R19 2.06209 -0.00000 0.00000 -0.00000 -0.00000 2.06209 R20 2.06233 -0.00000 0.00000 -0.00000 -0.00000 2.06233 R21 2.95973 -0.00000 0.00000 -0.00000 -0.00000 2.95973 R22 2.88182 0.00000 0.00000 0.00000 0.00000 2.88182 R23 2.89967 0.00000 0.00000 0.00000 0.00000 2.89967 R24 2.84265 0.00000 0.00000 0.00000 0.00000 2.84265 R25 2.06638 -0.00000 0.00000 -0.00000 -0.00000 2.06638 R26 2.06435 0.00000 0.00000 0.00000 0.00000 2.06435 R27 2.06555 -0.00000 0.00000 -0.00000 -0.00000 2.06555 R28 2.06492 0.00000 0.00000 -0.00000 -0.00000 2.06492 R29 2.59246 0.00000 0.00000 0.00000 0.00000 2.59246 R30 2.04197 -0.00000 0.00000 -0.00000 -0.00000 2.04197 R31 2.77702 0.00000 0.00000 0.00000 0.00000 2.77702 R32 2.70086 0.00000 0.00000 -0.00000 -0.00000 2.70086 R33 2.65142 0.00000 0.00000 0.00000 0.00000 2.65142 R34 2.65026 0.00000 0.00000 -0.00000 -0.00000 2.65026 R35 2.61765 -0.00000 0.00000 -0.00000 -0.00000 2.61765 R36 2.05050 -0.00000 0.00000 -0.00000 -0.00000 2.05050 R37 2.65080 0.00000 0.00000 0.00000 0.00000 2.65080 R38 2.04971 0.00000 0.00000 -0.00000 -0.00000 2.04971 R39 2.64891 0.00000 0.00000 -0.00000 -0.00000 2.64891 R40 2.61958 0.00000 0.00000 0.00000 0.00000 2.61958 R41 2.04993 0.00000 0.00000 0.00000 0.00000 2.04993 R42 2.04882 -0.00000 0.00000 -0.00000 -0.00000 2.04882 R43 2.63789 -0.00000 0.00000 -0.00000 -0.00000 2.63789 R44 2.63943 0.00000 0.00000 -0.00000 -0.00000 2.63943 R45 2.62049 0.00000 0.00000 0.00000 0.00000 2.62049 R46 2.04610 0.00000 0.00000 0.00000 0.00000 2.04610 R47 2.61997 -0.00000 0.00000 -0.00000 -0.00000 2.61997 R48 2.62934 0.00000 0.00000 0.00000 0.00000 2.62934 R49 2.04877 0.00000 0.00000 0.00000 0.00000 2.04877 R50 2.61846 -0.00000 0.00000 -0.00000 -0.00000 2.61846 R51 2.04931 0.00000 0.00000 -0.00000 -0.00000 2.04931 A1 1.56409 0.00000 0.00000 0.00000 0.00000 1.56409 A2 1.85758 -0.00000 0.00000 -0.00000 -0.00000 1.85758 A3 1.91338 -0.00000 0.00000 -0.00000 -0.00000 1.91338 A4 2.11061 -0.00000 0.00000 -0.00000 -0.00000 2.11061 A5 2.25878 0.00000 0.00000 0.00000 0.00000 2.25878 A6 1.78733 0.00000 0.00000 0.00000 0.00000 1.78734 A7 1.78476 -0.00000 0.00000 0.00000 0.00000 1.78476 A8 1.96107 -0.00000 0.00000 0.00000 0.00000 1.96107 A9 2.01072 0.00000 0.00000 -0.00000 -0.00000 2.01072 A10 2.12132 -0.00000 0.00000 -0.00000 -0.00000 2.12132 A11 2.15113 -0.00000 0.00000 0.00000 0.00000 2.15113 A12 1.92858 -0.00000 0.00000 -0.00000 -0.00000 1.92858 A13 2.14607 0.00000 0.00000 0.00000 0.00000 2.14607 A14 2.20848 0.00000 0.00000 0.00000 0.00000 2.20848 A15 1.96939 -0.00000 0.00000 -0.00000 -0.00000 1.96939 A16 1.89858 0.00000 0.00000 0.00000 0.00000 1.89858 A17 1.85784 -0.00000 0.00000 -0.00000 -0.00000 1.85784 A18 1.92835 0.00000 0.00000 0.00000 0.00000 1.92835 A19 1.91199 0.00000 0.00000 -0.00000 -0.00000 1.91199 A20 1.89515 -0.00000 0.00000 0.00000 0.00000 1.89515 A21 1.91794 -0.00000 0.00000 -0.00000 -0.00000 1.91794 A22 1.92584 -0.00000 0.00000 0.00000 0.00000 1.92584 A23 1.87165 0.00000 0.00000 -0.00000 -0.00000 1.87165 A24 1.90699 0.00000 0.00000 0.00000 0.00000 1.90699 A25 1.91502 -0.00000 0.00000 0.00000 0.00000 1.91502 A26 1.92623 -0.00000 0.00000 -0.00000 -0.00000 1.92623 A27 1.94689 -0.00000 0.00000 0.00000 0.00000 1.94689 A28 1.92833 0.00000 0.00000 0.00000 0.00000 1.92833 A29 1.88421 0.00000 0.00000 -0.00000 -0.00000 1.88421 A30 1.91082 -0.00000 0.00000 -0.00000 -0.00000 1.91082 A31 1.90224 0.00000 0.00000 0.00000 0.00000 1.90224 A32 1.89015 0.00000 0.00000 -0.00000 -0.00000 1.89015 A33 1.92431 -0.00000 0.00000 -0.00000 -0.00000 1.92431 A34 1.92629 0.00000 0.00000 0.00000 0.00000 1.92629 A35 1.93095 0.00000 0.00000 0.00000 0.00000 1.93096 A36 1.89643 -0.00000 0.00000 -0.00000 -0.00000 1.89643 A37 1.89567 -0.00000 0.00000 0.00000 0.00000 1.89567 A38 1.88930 -0.00000 0.00000 -0.00000 -0.00000 1.88930 A39 1.98177 0.00000 0.00000 -0.00000 -0.00000 1.98177 A40 2.14274 0.00000 0.00000 -0.00000 -0.00000 2.14274 A41 2.15838 -0.00000 0.00000 0.00000 0.00000 2.15838 A42 1.92822 -0.00000 0.00000 0.00000 0.00000 1.92822 A43 2.10590 -0.00000 0.00000 -0.00000 -0.00000 2.10590 A44 2.24879 0.00000 0.00000 0.00000 0.00000 2.24879 A45 1.98955 -0.00000 0.00000 -0.00000 -0.00000 1.98955 A46 2.08860 -0.00000 0.00000 0.00000 0.00000 2.08860 A47 2.20493 0.00000 0.00000 0.00000 0.00000 2.20493 A48 2.11548 0.00000 0.00000 0.00000 0.00000 2.11548 A49 2.09345 0.00000 0.00000 0.00000 0.00000 2.09345 A50 2.07426 -0.00000 0.00000 -0.00000 -0.00000 2.07426 A51 2.10897 0.00000 0.00000 0.00000 0.00000 2.10897 A52 2.09847 0.00000 0.00000 0.00000 0.00000 2.09847 A53 2.07560 -0.00000 0.00000 -0.00000 -0.00000 2.07560 A54 2.09063 0.00000 0.00000 0.00000 0.00000 2.09063 A55 2.09951 -0.00000 0.00000 -0.00000 -0.00000 2.09951 A56 2.09301 0.00000 0.00000 -0.00000 -0.00000 2.09301 A57 2.09417 0.00000 0.00000 -0.00000 -0.00000 2.09417 A58 2.09597 0.00000 0.00000 0.00000 0.00000 2.09597 A59 2.09304 -0.00000 0.00000 -0.00000 -0.00000 2.09304 A60 2.09057 0.00000 0.00000 0.00000 0.00000 2.09057 A61 2.09303 0.00000 0.00000 0.00000 0.00000 2.09303 A62 2.09958 -0.00000 0.00000 -0.00000 -0.00000 2.09958 A63 2.10886 0.00000 0.00000 0.00000 0.00000 2.10886 A64 2.08274 0.00000 0.00000 0.00000 0.00000 2.08274 A65 2.09156 -0.00000 0.00000 -0.00000 -0.00000 2.09156 A66 2.09976 -0.00000 0.00000 -0.00000 -0.00000 2.09976 A67 2.14152 0.00000 0.00000 -0.00000 -0.00000 2.14152 A68 2.04182 -0.00000 0.00000 0.00000 0.00000 2.04182 A69 2.09510 0.00000 0.00000 0.00000 0.00000 2.09510 A70 2.08655 -0.00000 0.00000 -0.00000 -0.00000 2.08655 A71 2.10154 0.00000 0.00000 0.00000 0.00000 2.10154 A72 2.07013 -0.00000 0.00000 -0.00000 -0.00000 2.07013 A73 2.07623 0.00000 0.00000 0.00000 0.00000 2.07623 A74 2.13682 -0.00000 0.00000 -0.00000 -0.00000 2.13682 A75 2.06226 0.00000 0.00000 0.00000 0.00000 2.06226 A76 2.10090 -0.00000 0.00000 0.00000 0.00000 2.10090 A77 2.12003 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-0.00285 D11 -3.13384 0.00000 0.00000 -0.00000 -0.00000 -3.13384 D12 -3.11304 0.00000 0.00000 0.00000 0.00000 -3.11304 D13 0.03915 0.00000 0.00000 0.00000 0.00000 0.03915 D14 -1.56341 -0.00000 0.00000 -0.00001 -0.00001 -1.56342 D15 2.57341 -0.00000 0.00000 -0.00002 -0.00002 2.57339 D16 0.53432 -0.00000 0.00000 -0.00002 -0.00002 0.53430 D17 1.54371 -0.00000 0.00000 -0.00002 -0.00002 1.54369 D18 -0.60266 -0.00000 0.00000 -0.00002 -0.00002 -0.60268 D19 -2.64175 -0.00000 0.00000 -0.00002 -0.00002 -2.64177 D20 -0.00034 0.00000 0.00000 -0.00000 -0.00000 -0.00034 D21 3.13368 0.00000 0.00000 -0.00000 -0.00000 3.13367 D22 -0.00129 0.00000 0.00000 0.00000 0.00000 -0.00129 D23 -3.13516 0.00000 0.00000 -0.00000 -0.00000 -3.13516 D24 0.00243 -0.00000 0.00000 0.00000 0.00000 0.00243 D25 3.13295 0.00000 0.00000 0.00000 0.00000 3.13295 D26 -0.00822 0.00000 0.00000 0.00000 0.00000 -0.00822 D27 -3.12400 0.00000 0.00000 0.00000 0.00000 -3.12400 D28 0.01375 -0.00000 0.00000 -0.00000 -0.00000 0.01375 D29 3.14111 -0.00000 0.00000 0.00000 0.00000 3.14111 D30 0.92107 -0.00000 0.00000 -0.00001 -0.00001 0.92107 D31 3.03643 -0.00000 0.00000 -0.00001 -0.00001 3.03642 D32 -1.13276 -0.00000 0.00000 -0.00001 -0.00001 -1.13276 D33 3.05077 -0.00000 0.00000 -0.00000 -0.00000 3.05077 D34 -1.11706 -0.00000 0.00000 -0.00000 -0.00000 -1.11706 D35 0.99694 -0.00000 0.00000 -0.00000 -0.00000 0.99694 D36 -1.14529 -0.00000 0.00000 -0.00000 -0.00000 -1.14529 D37 0.97006 -0.00000 0.00000 -0.00000 -0.00000 0.97006 D38 3.08407 -0.00000 0.00000 -0.00000 -0.00000 3.08406 D39 -1.05488 -0.00000 0.00000 -0.00000 -0.00000 -1.05489 D40 1.07487 -0.00000 0.00000 -0.00000 -0.00000 1.07487 D41 3.13880 -0.00000 0.00000 -0.00000 -0.00000 3.13880 D42 3.11775 -0.00000 0.00000 -0.00000 -0.00000 3.11775 D43 -1.03568 -0.00000 0.00000 -0.00000 -0.00000 -1.03568 D44 1.02825 0.00000 0.00000 -0.00000 -0.00000 1.02825 D45 1.01057 -0.00000 0.00000 -0.00000 -0.00000 1.01057 D46 3.14033 -0.00000 0.00000 -0.00000 -0.00000 3.14033 D47 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0.00000 0.00000 0.00000 -1.77057 D66 1.34288 0.00000 0.00000 0.00000 0.00000 1.34288 D67 0.30148 0.00000 0.00000 0.00000 0.00000 0.30148 D68 -2.86825 0.00000 0.00000 0.00000 0.00000 -2.86825 D69 -0.01286 -0.00000 0.00000 0.00000 0.00000 -0.01286 D70 -3.13910 -0.00000 0.00000 -0.00000 -0.00000 -3.13910 D71 3.10336 0.00000 0.00000 0.00000 0.00000 3.10336 D72 -0.02288 0.00000 0.00000 0.00000 0.00000 -0.02288 D73 2.86911 0.00000 0.00000 0.00003 0.00003 2.86913 D74 -0.27393 0.00000 0.00000 0.00003 0.00003 -0.27391 D75 -0.28863 0.00000 0.00000 0.00003 0.00003 -0.28860 D76 2.85152 0.00000 0.00000 0.00003 0.00003 2.85154 D77 3.12972 0.00000 0.00000 0.00000 0.00000 3.12972 D78 -0.03088 0.00000 0.00000 0.00000 0.00000 -0.03088 D79 -0.01044 -0.00000 0.00000 0.00000 0.00000 -0.01044 D80 3.11214 0.00000 0.00000 0.00000 0.00000 3.11215 D81 -3.13286 -0.00000 0.00000 -0.00000 -0.00000 -3.13286 D82 0.00039 -0.00000 0.00000 -0.00000 -0.00000 0.00039 D83 0.00732 -0.00000 0.00000 -0.00000 -0.00000 0.00732 D84 3.14057 0.00000 0.00000 -0.00000 -0.00000 3.14057 D85 0.00632 0.00000 0.00000 -0.00000 -0.00000 0.00632 D86 3.13841 0.00000 0.00000 0.00000 0.00000 3.13841 D87 -3.11651 -0.00000 0.00000 -0.00000 -0.00000 -3.11651 D88 0.01558 -0.00000 0.00000 -0.00000 -0.00000 0.01558 D89 3.13927 -0.00000 0.00000 -0.00000 -0.00000 3.13927 D90 0.00104 -0.00000 0.00000 -0.00000 -0.00000 0.00104 D91 0.00714 -0.00000 0.00000 -0.00000 -0.00000 0.00714 D92 -3.13109 -0.00000 0.00000 -0.00000 -0.00000 -3.13109 D93 3.14085 -0.00000 0.00000 0.00000 0.00000 3.14085 D94 0.00279 -0.00000 0.00000 -0.00000 -0.00000 0.00279 D95 -0.00411 -0.00000 0.00000 0.00000 0.00000 -0.00411 D96 3.14101 -0.00000 0.00000 0.00000 0.00000 3.14101 D97 -0.00013 0.00000 0.00000 0.00000 0.00000 -0.00013 D98 -3.13335 -0.00000 0.00000 0.00000 0.00000 -3.13335 D99 3.13792 0.00000 0.00000 0.00000 0.00000 3.13792 D100 0.00470 -0.00000 0.00000 0.00000 0.00000 0.00470 D101 -3.12829 -0.00000 0.00000 0.00000 0.00000 -3.12829 D102 0.01275 -0.00000 0.00000 0.00000 0.00000 0.01275 D103 0.00008 0.00000 0.00000 0.00000 0.00000 0.00008 D104 3.14111 0.00000 0.00000 0.00000 0.00000 3.14111 D105 -0.01083 0.00000 0.00000 -0.00000 -0.00000 -0.01083 D106 3.12856 -0.00000 0.00000 -0.00000 -0.00000 3.12856 D107 -3.13885 0.00000 0.00000 -0.00000 -0.00000 -3.13886 D108 0.00054 -0.00000 0.00000 -0.00000 -0.00000 0.00054 D109 3.14109 -0.00000 0.00000 -0.00000 -0.00000 3.14109 D110 -0.00063 0.00000 0.00000 -0.00000 -0.00000 -0.00063 D111 0.00006 -0.00000 0.00000 0.00000 0.00000 0.00006 D112 3.14153 0.00000 0.00000 0.00000 0.00000 3.14153 D113 -3.14116 -0.00000 0.00000 -0.00000 -0.00000 -3.14116 D114 0.00016 -0.00000 0.00000 -0.00000 -0.00000 0.00016 D115 0.00055 -0.00000 0.00000 -0.00000 -0.00000 0.00055 D116 -3.14131 -0.00000 0.00000 -0.00000 -0.00000 -3.14131 D117 0.00006 -0.00000 0.00000 -0.00000 -0.00000 0.00006 D118 -3.14080 -0.00000 0.00000 0.00000 0.00000 -3.14080 D119 -3.14126 0.00000 0.00000 0.00000 0.00000 -3.14126 D120 0.00106 0.00000 0.00000 0.00000 0.00000 0.00106 D121 3.13882 -0.00000 0.00000 0.00000 0.00000 3.13882 D122 -0.00061 0.00000 0.00000 0.00000 0.00000 -0.00061 D123 -0.00349 -0.00000 0.00000 0.00000 0.00000 -0.00349 D124 3.14026 0.00000 0.00000 0.00000 0.00000 3.14026 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000112 0.000006 NO RMS Displacement 0.000019 0.000004 NO Predicted change in Energy=-7.532864D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965005 7.977807 6.696179 2 9 0 -2.000556 10.814036 2.790446 3 9 0 2.384588 9.355872 -0.047434 4 8 0 1.084286 8.430111 4.473324 5 7 0 1.112235 11.209731 5.093614 6 7 0 2.117106 10.937281 5.953595 7 7 0 2.694607 12.634664 4.573019 8 7 0 -0.488044 7.380432 6.491700 9 7 0 3.764725 4.202467 11.976112 10 6 0 3.038854 11.816498 5.601007 11 6 0 1.474427 12.219239 4.280172 12 6 0 -0.110568 10.438703 5.111382 13 6 0 -0.053999 9.196428 4.179093 14 6 0 -1.351652 8.342119 4.377332 15 6 0 -1.365907 7.116379 3.454370 16 6 0 -1.473551 7.894173 5.808173 17 6 0 -2.183210 7.277921 8.052647 18 6 0 -0.863214 7.031637 7.771603 19 6 0 2.980869 4.684904 11.265097 20 6 0 0.124511 6.436285 8.682369 21 6 0 -0.109846 6.366555 10.063973 22 6 0 0.820457 5.791094 10.913778 23 6 0 2.016713 5.277021 10.391876 24 6 0 2.266433 5.348599 9.014412 25 6 0 1.326450 5.923445 8.173223 26 6 0 0.067772 9.647530 2.727444 27 6 0 1.184454 9.289981 1.969983 28 6 0 1.297009 9.716446 0.655297 29 6 0 0.330563 10.498857 0.042112 30 6 0 -0.788113 10.862854 0.785096 31 6 0 -0.898401 10.436319 2.098821 32 1 0 3.991812 11.872389 6.110084 33 1 0 0.826393 12.616662 3.511525 34 1 0 0.907645 7.989448 5.327673 35 1 0 -2.211412 8.975231 4.141368 36 1 0 -2.733404 7.070024 8.959113 37 1 0 -1.019842 6.780940 10.485377 38 1 0 0.631561 5.744500 11.980849 39 1 0 3.191774 4.951540 8.610889 40 1 0 1.515270 5.972373 7.106723 41 1 0 1.959304 8.679499 2.416375 42 1 0 0.452549 10.813416 -0.988218 43 1 0 -1.576570 11.472910 0.358251 44 1 0 -0.940309 11.089428 4.830617 45 1 0 -0.256498 10.114578 6.143206 46 1 0 -0.483926 6.497377 3.634079 47 1 0 -2.259253 6.513443 3.636411 48 1 0 -1.368447 7.423869 2.405821 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.922307 0.000000 3 F 8.717427 5.423033 0.000000 4 O 4.641381 4.246342 4.794275 0.000000 5 N 5.444028 3.892380 5.611244 2.848128 0.000000 6 N 5.927711 5.193826 6.211662 3.089307 1.350393 7 N 7.630552 5.341985 5.674080 4.503481 2.192111 8 N 2.556170 5.270351 7.410442 2.765481 4.379392 9 N 9.349874 12.701486 13.154012 9.019398 10.173801 10 C 7.209804 5.856606 6.195775 4.069352 2.082660 11 C 6.598136 4.033533 5.268344 3.814055 1.346097 12 C 4.088447 3.016565 5.831956 2.422651 1.445700 13 C 4.036671 2.886880 4.882178 1.403391 2.499969 14 C 2.848277 3.008265 5.879264 2.439416 3.847987 15 C 3.715979 3.810018 5.598587 2.961014 5.058047 16 C 1.737810 4.232021 7.163095 2.934549 4.264951 17 C 1.714949 6.342573 9.528588 4.981529 5.922413 18 C 2.543481 6.357044 8.779956 4.077638 5.341395 19 C 8.189727 11.584496 12.253443 7.984471 9.173460 20 C 3.983259 7.641686 9.478471 4.755268 6.053144 21 C 4.700010 8.732643 10.835071 6.077793 7.046581 22 C 6.074502 9.958744 11.631953 6.965161 7.957454 23 C 6.765347 10.226373 11.213900 6.770572 8.005417 24 C 6.297211 9.317507 9.909049 5.613792 7.145467 25 C 4.981831 7.997570 8.971088 4.475631 6.121659 26 C 5.266552 2.375434 3.626658 2.358708 3.021612 27 C 6.424698 3.624940 2.348326 2.648797 3.667114 28 C 7.594728 4.078909 1.344125 4.034506 4.686438 29 C 7.841752 3.617567 2.352329 4.948075 5.160817 30 C 6.928439 2.343892 3.609727 4.798661 4.721756 31 C 5.608105 1.354903 4.068389 3.687029 3.689121 32 H 7.994284 6.931708 6.843323 4.793952 3.124786 33 H 6.784962 3.429440 5.072171 4.303345 2.136391 34 H 4.107355 4.782619 5.739360 0.977393 3.235253 35 H 2.844260 2.291430 6.230102 3.356930 4.116600 36 H 2.449199 7.253078 10.608338 6.045403 6.846035 37 H 4.424270 8.742975 11.364881 6.579658 7.295961 38 H 6.771313 10.820893 12.680485 7.986263 8.805328 39 H 7.122522 9.757392 9.747628 5.801845 7.473999 40 H 4.925766 7.377870 7.961516 3.627811 5.625386 41 H 6.561853 4.514052 2.590116 2.249198 3.779843 42 H 8.875265 4.505112 2.596590 5.992302 6.130329 43 H 7.369724 2.555279 4.509679 5.768241 5.451844 44 H 4.154744 2.315655 6.152686 3.361341 2.072819 45 H 3.493935 3.843432 6.773108 2.724635 2.043143 46 H 4.209974 4.652465 5.472924 2.626610 5.185003 47 H 3.464769 4.390635 6.573840 3.943766 5.962004 48 H 4.611184 3.469975 4.882250 3.361991 5.264101 6 7 8 9 10 6 N 0.000000 7 N 2.262875 0.000000 8 N 4.441569 6.435647 0.000000 9 N 9.183849 11.271773 7.633104 0.000000 10 C 1.321727 1.358182 5.736813 9.957024 0.000000 11 C 2.203814 1.321808 5.670644 11.346435 2.086681 12 C 2.433194 3.602928 3.376505 10.051520 3.472307 13 C 3.300473 4.419444 2.972270 10.015778 4.295620 14 C 4.609962 5.902241 2.478147 10.052635 5.731077 15 C 5.742542 6.941946 3.172655 10.365054 6.789778 16 C 4.708977 6.432060 1.304747 8.894476 5.982420 17 C 6.024089 8.037139 2.306654 7.760793 7.340244 18 C 5.238465 7.367696 1.378609 6.862938 6.544656 19 C 8.249264 10.395409 6.487260 1.163064 9.107410 20 C 5.628109 7.868421 2.462858 5.393499 6.850904 21 C 6.538047 8.792310 3.732575 4.832375 7.715845 22 C 7.264156 9.515887 4.877802 3.510128 8.333806 23 C 7.193536 9.404974 5.090139 2.592299 8.170799 24 C 6.373716 8.543771 4.252006 3.511434 7.354025 25 C 5.539895 7.737815 2.871014 4.834140 6.654074 26 C 4.033766 4.385132 4.429253 11.351388 4.667881 27 C 4.410510 4.499251 5.185514 11.517952 4.796501 28 C 5.498632 5.081124 6.535057 12.831774 5.648388 29 C 6.191089 5.538908 7.210539 13.923302 6.322368 30 C 5.929521 5.442152 6.691983 13.795939 6.224798 31 C 4.919708 4.885088 5.366957 12.576428 5.447217 32 H 2.100819 2.150900 6.355503 9.658652 1.081856 33 H 3.232641 2.148794 6.166628 12.291530 3.146614 34 H 3.247197 5.033961 1.916718 8.167366 4.388972 35 H 5.086243 6.135699 3.322264 10.948822 6.145620 36 H 6.893204 8.925600 3.350541 7.716919 8.192976 37 H 6.903090 9.111486 4.073286 5.635857 8.104747 38 H 8.093183 10.325040 5.836141 3.492077 9.130531 39 H 6.636657 8.693788 4.891987 3.494869 7.497361 40 H 5.132467 7.224722 2.524707 5.648324 6.224330 41 H 4.199333 4.564549 4.928018 10.709432 4.598703 42 H 7.139668 6.266668 8.283675 14.924778 7.149338 43 H 6.725921 6.112029 7.453352 14.709298 6.993332 44 H 3.260677 3.958122 4.089058 10.982972 4.117751 45 H 2.519283 4.186327 2.765975 9.227464 3.748314 46 H 5.644313 6.975025 2.990953 9.638836 6.676214 47 H 6.640195 7.930152 3.470090 10.544170 7.749320 48 H 6.089321 6.953958 4.179880 11.327724 6.994905 11 12 13 14 15 11 C 0.000000 12 C 2.524565 0.000000 13 C 3.388760 1.554224 0.000000 14 C 4.798774 2.544560 1.566220 0.000000 15 C 5.898189 3.919107 2.563772 1.534438 0.000000 16 C 5.452665 2.969490 2.522874 1.504267 2.481318 17 C 7.212940 4.789304 4.818572 3.915603 4.673140 18 C 6.675768 4.387636 4.271683 3.671104 4.347227 19 C 10.383870 8.973929 8.931726 8.921169 9.263584 20 C 7.392170 5.369038 5.284861 4.934025 5.478673 21 C 8.379510 6.411751 6.530169 6.146773 6.769548 22 C 9.260317 7.492322 7.597168 7.345128 7.885388 23 C 9.265063 7.684524 7.632055 7.544232 7.934377 24 C 8.381288 6.840536 6.600795 6.599561 6.872627 25 C 7.403700 5.641582 5.345197 5.237461 5.562325 26 C 3.317127 2.518118 1.524993 2.537912 2.998429 27 C 3.741872 3.586785 2.534302 3.622928 3.665009 28 C 4.408534 4.728596 3.809564 4.770506 4.656853 29 C 4.714796 5.088783 4.354173 5.125964 5.095358 30 C 4.378861 4.399514 3.851638 4.424460 4.636264 31 C 3.683397 3.113874 2.564737 3.127736 3.616362 32 H 3.131471 4.458967 5.220928 6.634595 7.640524 33 H 1.081069 2.860235 3.594265 4.874960 5.921365 34 H 4.394273 2.661276 1.923745 2.476277 3.072549 35 H 4.912053 2.737923 2.169051 1.093480 2.154571 36 H 8.130975 5.747373 5.877873 4.951785 5.672247 37 H 8.619805 6.563980 6.821778 6.313128 7.047506 38 H 10.096192 8.353196 8.558808 8.276123 8.864129 39 H 8.632719 7.298012 6.942257 7.075432 7.214477 40 H 6.856705 5.154885 4.629055 4.613514 4.790576 41 H 4.029715 3.826517 2.725396 3.862851 3.818090 42 H 5.547658 6.136989 5.438046 6.176697 6.058998 43 H 5.024645 5.080452 4.701003 5.099555 5.348802 44 H 2.722208 1.091211 2.189402 2.814672 4.226145 45 H 3.300999 1.091336 2.177555 2.731169 4.177299 46 H 6.082129 4.225621 2.786889 2.169896 1.092406 47 H 6.849154 4.711693 3.515118 2.171809 1.093040 48 H 5.881385 4.241643 2.830941 2.174930 1.092708 16 17 18 19 20 16 C 0.000000 17 C 2.433321 0.000000 18 C 2.229695 1.371871 0.000000 19 C 7.740755 6.611451 5.699880 0.000000 20 C 3.597256 2.535839 1.469538 4.230437 0.000000 21 C 4.722832 3.029003 2.502970 3.717952 1.403073 22 C 5.979350 4.406670 3.774515 2.452440 2.424829 23 C 6.327856 5.207201 4.270654 1.429236 2.801202 24 C 5.545033 4.944349 3.764555 2.452855 2.425106 25 C 4.161399 3.763888 2.486768 3.718974 1.402459 26 C 3.865336 6.248180 5.757879 10.295888 6.765829 27 C 4.872881 7.237980 6.553767 10.527725 7.370427 28 C 6.127708 8.531068 7.906743 11.862532 8.750320 29 C 6.579260 8.992339 8.555218 12.914394 9.549921 30 C 5.874878 8.222855 7.968384 12.735883 9.099139 31 C 4.533497 6.861069 6.616159 11.495571 7.771084 32 H 6.766650 7.938110 7.054418 8.902591 7.150098 33 H 5.732908 7.627691 7.224649 11.299223 8.088717 34 H 2.431060 4.181524 3.166408 7.104314 3.778836 35 H 2.119283 4.263773 4.332874 9.803785 5.702936 36 H 3.492116 1.080562 2.215685 6.607516 2.940389 37 H 4.829221 2.742004 2.729826 4.583341 2.163138 38 H 6.866915 5.070018 4.648529 2.674750 3.408171 39 H 6.187048 5.883378 4.634019 2.675892 3.408471 40 H 3.783199 4.034598 2.687246 4.593216 2.152228 41 H 4.889328 7.133892 6.273797 9.762186 6.903707 42 H 7.643479 10.059036 9.631592 13.931791 10.620130 43 H 6.520706 8.784628 8.671307 13.631088 9.876853 44 H 3.383728 5.143333 5.012087 9.889191 6.133644 45 H 2.554147 3.924897 3.538970 8.136073 4.485796 46 H 2.767143 4.797975 4.189081 8.574515 5.085191 47 H 2.690778 4.482561 4.395141 9.433943 5.581216 48 H 3.436310 5.707170 5.403769 10.242326 6.526814 21 22 23 24 25 21 C 0.000000 22 C 1.385203 0.000000 23 C 2.411816 1.402741 0.000000 24 C 2.790074 2.427806 1.401745 0.000000 25 C 2.415414 2.790016 2.411793 1.386223 0.000000 26 C 8.038719 9.080457 9.035664 7.927223 6.716367 27 C 8.702546 9.610733 9.366151 8.144271 7.059314 28 C 10.085841 10.994177 10.725084 9.481174 8.420626 29 C 10.849312 11.857325 11.714447 10.524966 9.383025 30 C 10.333166 11.441174 11.461186 10.366238 9.135292 31 C 8.979335 10.111186 10.192694 9.150217 7.887608 32 H 7.922818 8.373478 8.107628 7.346556 6.837444 33 H 9.103569 10.068852 10.130470 9.229313 8.171943 34 H 5.108973 6.003743 5.850935 4.734177 3.541316 35 H 6.804338 8.074435 8.403728 7.546529 6.171363 36 H 2.932344 4.252799 5.275535 5.288168 4.291232 37 H 1.085076 2.133078 3.389864 3.874911 3.403885 38 H 2.147336 1.084662 2.159171 3.410175 3.874649 39 H 3.874843 3.410468 2.158384 1.084778 2.148391 40 H 3.397309 3.874184 3.395171 2.143039 1.084191 41 H 8.253293 9.046863 8.671146 7.397521 6.413863 42 H 11.926516 12.923490 12.751659 11.541534 10.421494 43 H 11.064682 12.224890 12.327787 11.278518 10.014883 44 H 7.098114 8.256967 8.570628 7.793873 6.557332 45 H 5.426012 6.527688 6.827931 6.109301 4.918566 46 H 6.442095 7.429285 7.308234 6.150784 4.920436 47 H 6.779017 7.935141 8.090051 7.124716 5.812747 48 H 7.832578 8.935468 8.935621 7.822567 6.540387 26 27 28 29 30 26 C 0.000000 27 C 1.395910 0.000000 28 C 2.410304 1.386701 0.000000 29 C 2.829280 2.430473 1.386428 0.000000 30 C 2.445868 2.787276 2.383030 1.391386 0.000000 31 C 1.396727 2.380961 2.724299 2.396730 1.385629 32 H 5.638292 5.629434 6.454824 7.218838 7.226503 33 H 3.163232 3.683933 4.097655 4.094848 3.621587 34 H 3.196218 3.611384 4.996521 5.879397 5.636228 35 H 2.765113 4.043005 5.001111 5.058357 4.105297 36 H 7.302316 8.314190 9.602142 10.032831 9.218691 37 H 8.341808 9.146920 10.517389 11.167286 10.526689 38 H 10.058678 10.634546 12.020287 12.854102 12.391848 39 H 8.150253 8.182484 9.464983 10.601094 10.584241 40 H 5.897466 6.123893 7.462346 8.473566 8.317773 41 H 2.147496 1.082750 2.148322 3.405875 3.869937 42 H 3.913246 3.406977 2.148860 1.084163 2.164793 43 H 3.413056 3.871190 3.380956 2.164689 1.084449 44 H 2.742013 3.991974 4.931934 4.989356 4.054718 45 H 3.462761 4.491335 5.717433 6.141307 5.436163 46 H 3.324127 3.653950 4.733632 5.438516 5.221745 47 H 4.007963 4.727078 5.638552 5.958998 5.404778 48 H 2.666614 3.192120 3.927454 4.234301 3.845797 31 32 33 34 35 31 C 0.000000 32 H 6.485886 0.000000 33 H 3.118420 4.162490 0.000000 34 H 4.435591 5.020108 4.971530 0.000000 35 H 2.833863 7.123858 4.783826 3.479599 0.000000 36 H 7.858931 8.741179 8.550647 5.223977 5.207010 37 H 9.149365 8.377513 9.278947 5.637163 6.817712 38 H 11.045743 9.127332 10.908438 7.027145 8.943018 39 H 9.445600 7.402178 9.505401 5.022513 8.084623 40 H 7.129636 6.475858 7.585946 2.757321 5.630155 41 H 3.369531 5.288584 4.240766 3.171406 4.523045 42 H 3.390734 8.002106 4.862011 6.933426 6.065334 43 H 2.136356 8.015613 4.126202 6.557514 4.577488 44 H 2.809096 5.155181 2.682105 3.643059 2.561366 45 H 4.107628 4.597731 3.789304 2.556658 3.021118 46 H 4.247832 7.419811 6.259202 2.651605 3.062893 47 H 4.427760 8.597277 6.840036 3.881778 2.513497 48 H 3.064318 7.889440 5.744998 3.746691 2.475770 36 37 38 39 40 36 H 0.000000 37 H 2.312865 0.000000 38 H 4.712843 2.457189 0.000000 39 H 6.302139 4.959649 4.305822 0.000000 40 H 4.763130 4.300683 4.958828 2.472909 0.000000 41 H 8.210928 8.808441 10.092388 7.334076 5.433697 42 H 11.095615 12.250395 13.925612 11.576174 9.491741 43 H 9.731315 11.175115 13.144402 11.548654 9.238899 44 H 6.034507 7.109550 9.064483 8.308925 6.115127 45 H 4.830498 5.527232 7.346041 6.681093 4.607102 46 H 5.808964 6.878074 8.454567 6.377226 4.041246 47 H 5.372686 6.965344 8.864407 7.543120 5.155855 48 H 6.703279 8.112589 9.924790 8.087700 5.702731 41 42 43 44 45 41 H 0.000000 42 H 4.291289 0.000000 43 H 4.953930 2.522943 0.000000 44 H 4.477062 5.989581 4.533646 0.000000 45 H 4.567111 7.200579 6.087147 1.772236 0.000000 46 H 3.494830 6.393028 6.056472 4.767277 4.408128 47 H 4.896582 6.872469 5.984037 4.909723 4.823196 48 H 3.556774 5.130746 4.542090 4.415796 4.737551 46 47 48 46 H 0.000000 47 H 1.775401 0.000000 48 H 1.774650 1.771091 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2295883 0.0722157 0.0655256 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2350899108 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-53453.chk" B after Tr= -0.000018 -0.000004 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= 40649283. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 3043. Iteration 1 A*A^-1 deviation from orthogonality is 3.91D-15 for 1362 733. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 3043. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 2210 1155. Error on total polarization charges = 0.00935 SCF Done: E(RAPF) = -1794.20712089 A.U. after 4 cycles NFock= 4 Conv=0.31D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000094 0.000000247 0.000000006 2 9 0.000000268 0.000000797 0.000000462 3 9 -0.000000019 0.000000700 0.000000078 4 8 -0.000000026 0.000000061 -0.000000145 5 7 0.000000384 0.000000081 0.000000393 6 7 0.000000423 -0.000000396 0.000000442 7 7 0.000000415 -0.000000115 0.000000577 8 7 -0.000000206 -0.000000046 -0.000000186 9 7 -0.000000462 -0.000001645 -0.000000884 10 6 0.000000453 -0.000000522 0.000000566 11 6 0.000000485 0.000000030 0.000000668 12 6 0.000000309 0.000000058 0.000000325 13 6 0.000000109 0.000000397 0.000000138 14 6 -0.000000055 0.000000357 0.000000017 15 6 -0.000000250 0.000000608 -0.000000188 16 6 -0.000000018 0.000000175 -0.000000076 17 6 -0.000000081 -0.000000074 -0.000000222 18 6 -0.000000121 -0.000000295 -0.000000138 19 6 -0.000000366 -0.000001427 -0.000000734 20 6 -0.000000220 -0.000000529 -0.000000380 21 6 -0.000000172 -0.000000746 -0.000000433 22 6 -0.000000173 -0.000001062 -0.000000534 23 6 -0.000000393 -0.000001093 -0.000000620 24 6 -0.000000419 -0.000000891 -0.000000640 25 6 -0.000000281 -0.000000660 -0.000000450 26 6 0.000000121 0.000000516 0.000000215 27 6 0.000000040 0.000000490 0.000000108 28 6 0.000000012 0.000000715 0.000000226 29 6 0.000000169 0.000000981 0.000000326 30 6 0.000000207 0.000000995 0.000000452 31 6 0.000000123 0.000000798 0.000000376 32 1 0.000000522 -0.000000622 0.000000514 33 1 0.000000564 0.000000274 0.000000761 34 1 -0.000000096 -0.000000092 -0.000000008 35 1 0.000000025 0.000000620 0.000000139 36 1 -0.000000105 -0.000000214 -0.000000149 37 1 -0.000000126 -0.000000688 -0.000000268 38 1 -0.000000220 -0.000001203 -0.000000504 39 1 -0.000000429 -0.000000979 -0.000000705 40 1 -0.000000324 -0.000000470 -0.000000495 41 1 -0.000000072 0.000000327 -0.000000016 42 1 0.000000158 0.000001134 0.000000410 43 1 0.000000277 0.000001185 0.000000580 44 1 0.000000344 0.000000294 0.000000465 45 1 0.000000223 -0.000000011 0.000000326 46 1 -0.000000335 0.000000455 -0.000000343 47 1 -0.000000336 0.000000689 -0.000000294 48 1 -0.000000234 0.000000794 -0.000000154 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001645 RMS 0.000000497 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000114 RMS 0.000000027 Search for a local minimum. Step number 114 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 15 16 17 18 19 20 21 114 DE= -3.68D-11 DEPred=-7.53D-12 R= 4.89D+00 Trust test= 4.89D+00 RLast= 6.88D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 0 -1 -1 0 -1 -1 ITU= 0 0 -1 0 -1 0 0 -1 -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 ITU= -1 0 0 0 -1 -1 0 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 ITU= -1 0 0 -1 -1 0 0 0 -1 0 0 -1 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00222 0.00262 0.00300 0.00394 0.00496 Eigenvalues --- 0.00814 0.00946 0.01274 0.01460 0.01639 Eigenvalues --- 0.01795 0.01929 0.02049 0.02068 0.02079 Eigenvalues --- 0.02129 0.02143 0.02154 0.02175 0.02186 Eigenvalues --- 0.02195 0.02202 0.02213 0.02229 0.02234 Eigenvalues --- 0.02255 0.02266 0.02290 0.02303 0.02414 Eigenvalues --- 0.02475 0.02499 0.03120 0.04587 0.04698 Eigenvalues --- 0.04891 0.05093 0.05498 0.05566 0.05583 Eigenvalues --- 0.05814 0.06098 0.06171 0.06635 0.07327 Eigenvalues --- 0.07405 0.08459 0.08627 0.09901 0.12592 Eigenvalues --- 0.15089 0.15509 0.15787 0.15944 0.15960 Eigenvalues --- 0.15994 0.16001 0.16002 0.16011 0.16019 Eigenvalues --- 0.16025 0.16117 0.16187 0.16965 0.18600 Eigenvalues --- 0.19131 0.19350 0.20733 0.22007 0.22062 Eigenvalues --- 0.22329 0.22833 0.23015 0.23388 0.23753 Eigenvalues --- 0.23984 0.24496 0.24680 0.24852 0.24977 Eigenvalues --- 0.25086 0.25173 0.25806 0.26419 0.26584 Eigenvalues --- 0.27212 0.28509 0.29405 0.30061 0.31052 Eigenvalues --- 0.32202 0.33595 0.34445 0.34499 0.34531 Eigenvalues --- 0.34661 0.34736 0.34814 0.35007 0.35355 Eigenvalues --- 0.35415 0.35440 0.35466 0.35496 0.35575 Eigenvalues --- 0.35686 0.35981 0.36107 0.36532 0.37118 Eigenvalues --- 0.39610 0.40907 0.41270 0.42177 0.42337 Eigenvalues --- 0.42892 0.44218 0.45339 0.45638 0.46575 Eigenvalues --- 0.46775 0.46856 0.47231 0.47329 0.47555 Eigenvalues --- 0.47932 0.48489 0.49200 0.51324 0.51508 Eigenvalues --- 0.52677 0.53753 0.54067 0.56182 0.59259 Eigenvalues --- 0.64986 0.67519 1.26670 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 114 113 112 111 110 109 108 107 106 105 RFO step: Lambda=-1.26884819D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.22222383D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001711 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28399 0.00000 0.00000 0.00000 0.00000 3.28399 R2 3.24078 0.00000 0.00000 0.00000 0.00000 3.24078 R3 2.56039 -0.00000 0.00000 0.00000 0.00000 2.56040 R4 2.54003 0.00000 0.00000 0.00000 0.00000 2.54003 R5 2.65202 0.00000 0.00000 0.00000 0.00000 2.65202 R6 1.84701 0.00000 0.00000 0.00000 0.00000 1.84701 R7 2.55187 0.00000 0.00000 0.00000 0.00000 2.55187 R8 2.54375 -0.00000 0.00000 -0.00000 -0.00000 2.54375 R9 2.73198 -0.00000 0.00000 -0.00000 -0.00000 2.73198 R10 2.49770 -0.00000 0.00000 -0.00000 -0.00000 2.49770 R11 2.56659 0.00000 0.00000 0.00000 0.00000 2.56659 R12 2.49785 -0.00000 0.00000 -0.00000 -0.00000 2.49785 R13 2.46561 -0.00000 0.00000 -0.00000 -0.00000 2.46561 R14 2.60519 -0.00000 0.00000 -0.00000 -0.00000 2.60519 R15 2.19787 -0.00000 0.00000 -0.00000 -0.00000 2.19787 R16 2.04441 0.00000 0.00000 0.00000 0.00000 2.04441 R17 2.04293 -0.00000 0.00000 -0.00000 -0.00000 2.04293 R18 2.93706 -0.00000 0.00000 -0.00000 -0.00000 2.93706 R19 2.06209 0.00000 0.00000 0.00000 0.00000 2.06209 R20 2.06233 0.00000 0.00000 0.00000 0.00000 2.06233 R21 2.95973 0.00000 0.00000 0.00000 0.00000 2.95973 R22 2.88182 0.00000 0.00000 -0.00000 -0.00000 2.88182 R23 2.89967 -0.00000 0.00000 -0.00000 -0.00000 2.89967 R24 2.84265 0.00000 0.00000 -0.00000 -0.00000 2.84265 R25 2.06638 0.00000 0.00000 0.00000 0.00000 2.06638 R26 2.06435 -0.00000 0.00000 -0.00000 -0.00000 2.06435 R27 2.06555 0.00000 0.00000 0.00000 0.00000 2.06555 R28 2.06492 0.00000 0.00000 0.00000 0.00000 2.06492 R29 2.59246 -0.00000 0.00000 -0.00000 -0.00000 2.59246 R30 2.04197 0.00000 0.00000 0.00000 0.00000 2.04197 R31 2.77702 -0.00000 0.00000 -0.00000 -0.00000 2.77702 R32 2.70086 0.00000 0.00000 0.00000 0.00000 2.70086 R33 2.65142 -0.00000 0.00000 -0.00000 -0.00000 2.65142 R34 2.65026 -0.00000 0.00000 0.00000 0.00000 2.65026 R35 2.61765 -0.00000 0.00000 0.00000 0.00000 2.61765 R36 2.05050 0.00000 0.00000 0.00000 0.00000 2.05050 R37 2.65080 -0.00000 0.00000 -0.00000 -0.00000 2.65080 R38 2.04971 0.00000 0.00000 0.00000 0.00000 2.04971 R39 2.64891 -0.00000 0.00000 0.00000 0.00000 2.64891 R40 2.61958 -0.00000 0.00000 -0.00000 -0.00000 2.61958 R41 2.04993 -0.00000 0.00000 -0.00000 -0.00000 2.04993 R42 2.04882 0.00000 0.00000 0.00000 0.00000 2.04882 R43 2.63789 -0.00000 0.00000 0.00000 0.00000 2.63789 R44 2.63943 0.00000 0.00000 0.00000 0.00000 2.63943 R45 2.62049 -0.00000 0.00000 -0.00000 -0.00000 2.62049 R46 2.04610 -0.00000 0.00000 -0.00000 -0.00000 2.04610 R47 2.61997 -0.00000 0.00000 0.00000 0.00000 2.61997 R48 2.62934 0.00000 0.00000 -0.00000 -0.00000 2.62934 R49 2.04877 -0.00000 0.00000 -0.00000 -0.00000 2.04877 R50 2.61846 0.00000 0.00000 0.00000 0.00000 2.61846 R51 2.04931 0.00000 0.00000 0.00000 0.00000 2.04931 A1 1.56409 -0.00000 0.00000 -0.00000 -0.00000 1.56409 A2 1.85758 -0.00000 0.00000 0.00000 0.00000 1.85758 A3 1.91338 0.00000 0.00000 0.00000 0.00000 1.91338 A4 2.11061 0.00000 0.00000 0.00000 0.00000 2.11061 A5 2.25878 -0.00000 0.00000 -0.00000 -0.00000 2.25878 A6 1.78734 -0.00000 0.00000 -0.00000 -0.00000 1.78733 A7 1.78476 0.00000 0.00000 -0.00000 -0.00000 1.78476 A8 1.96107 0.00000 0.00000 -0.00000 -0.00000 1.96107 A9 2.01072 -0.00000 0.00000 0.00000 0.00000 2.01072 A10 2.12132 0.00000 0.00000 0.00000 0.00000 2.12132 A11 2.15113 -0.00000 0.00000 -0.00000 -0.00000 2.15113 A12 1.92858 0.00000 0.00000 0.00000 0.00000 1.92858 A13 2.14607 0.00000 0.00000 0.00000 0.00000 2.14607 A14 2.20848 -0.00000 0.00000 -0.00000 -0.00000 2.20848 A15 1.96939 0.00000 0.00000 0.00000 0.00000 1.96939 A16 1.89858 -0.00000 0.00000 -0.00000 -0.00000 1.89858 A17 1.85784 -0.00000 0.00000 0.00000 0.00000 1.85784 A18 1.92835 -0.00000 0.00000 -0.00000 -0.00000 1.92835 A19 1.91199 -0.00000 0.00000 0.00000 0.00000 1.91199 A20 1.89515 0.00000 0.00000 -0.00000 -0.00000 1.89515 A21 1.91794 0.00000 0.00000 0.00000 0.00000 1.91794 A22 1.92584 0.00000 0.00000 -0.00000 -0.00000 1.92584 A23 1.87165 -0.00000 0.00000 0.00000 0.00000 1.87165 A24 1.90699 -0.00000 0.00000 -0.00000 -0.00000 1.90699 A25 1.91502 0.00000 0.00000 -0.00000 -0.00000 1.91502 A26 1.92623 0.00000 0.00000 0.00000 0.00000 1.92623 A27 1.94689 0.00000 0.00000 -0.00000 -0.00000 1.94689 A28 1.92833 -0.00000 0.00000 -0.00000 -0.00000 1.92833 A29 1.88421 -0.00000 0.00000 0.00000 0.00000 1.88421 A30 1.91082 0.00000 0.00000 0.00000 0.00000 1.91082 A31 1.90224 0.00000 0.00000 0.00000 0.00000 1.90224 A32 1.89015 -0.00000 0.00000 0.00000 0.00000 1.89015 A33 1.92431 -0.00000 0.00000 0.00000 0.00000 1.92431 A34 1.92629 0.00000 0.00000 0.00000 0.00000 1.92629 A35 1.93096 -0.00000 0.00000 -0.00000 -0.00000 1.93096 A36 1.89643 0.00000 0.00000 0.00000 0.00000 1.89643 A37 1.89567 0.00000 0.00000 -0.00000 -0.00000 1.89567 A38 1.88930 0.00000 0.00000 0.00000 0.00000 1.88930 A39 1.98177 -0.00000 0.00000 0.00000 0.00000 1.98177 A40 2.14274 -0.00000 0.00000 0.00000 0.00000 2.14274 A41 2.15838 0.00000 0.00000 -0.00000 -0.00000 2.15838 A42 1.92822 0.00000 0.00000 -0.00000 -0.00000 1.92822 A43 2.10590 0.00000 0.00000 0.00000 0.00000 2.10590 A44 2.24879 -0.00000 0.00000 -0.00000 -0.00000 2.24879 A45 1.98955 -0.00000 0.00000 0.00000 0.00000 1.98955 A46 2.08860 0.00000 0.00000 -0.00000 -0.00000 2.08860 A47 2.20493 0.00000 0.00000 -0.00000 -0.00000 2.20493 A48 2.11548 -0.00000 0.00000 -0.00000 -0.00000 2.11548 A49 2.09345 0.00000 0.00000 -0.00000 -0.00000 2.09345 A50 2.07426 0.00000 0.00000 0.00000 0.00000 2.07426 A51 2.10897 -0.00000 0.00000 -0.00000 -0.00000 2.10897 A52 2.09847 0.00000 0.00000 -0.00000 -0.00000 2.09847 A53 2.07560 0.00000 0.00000 0.00000 0.00000 2.07560 A54 2.09063 -0.00000 0.00000 -0.00000 -0.00000 2.09063 A55 2.09951 0.00000 0.00000 0.00000 0.00000 2.09951 A56 2.09301 0.00000 0.00000 0.00000 0.00000 2.09301 A57 2.09417 0.00000 0.00000 0.00000 0.00000 2.09417 A58 2.09597 -0.00000 0.00000 -0.00000 -0.00000 2.09597 A59 2.09304 0.00000 0.00000 0.00000 0.00000 2.09304 A60 2.09057 0.00000 0.00000 -0.00000 -0.00000 2.09057 A61 2.09303 -0.00000 0.00000 -0.00000 -0.00000 2.09303 A62 2.09958 0.00000 0.00000 0.00000 0.00000 2.09958 A63 2.10886 -0.00000 0.00000 -0.00000 -0.00000 2.10886 A64 2.08274 0.00000 0.00000 -0.00000 -0.00000 2.08274 A65 2.09156 0.00000 0.00000 0.00000 0.00000 2.09156 A66 2.09976 0.00000 0.00000 0.00000 0.00000 2.09976 A67 2.14152 -0.00000 0.00000 0.00000 0.00000 2.14152 A68 2.04182 0.00000 0.00000 -0.00000 -0.00000 2.04182 A69 2.09510 -0.00000 0.00000 -0.00000 -0.00000 2.09510 A70 2.08655 -0.00000 0.00000 0.00000 0.00000 2.08655 A71 2.10154 0.00000 0.00000 -0.00000 -0.00000 2.10154 A72 2.07013 0.00000 0.00000 0.00000 0.00000 2.07013 A73 2.07623 -0.00000 0.00000 -0.00000 -0.00000 2.07623 A74 2.13682 0.00000 0.00000 0.00000 0.00000 2.13682 A75 2.06226 -0.00000 0.00000 -0.00000 -0.00000 2.06226 A76 2.10090 -0.00000 0.00000 -0.00000 -0.00000 2.10090 A77 2.12003 0.00000 0.00000 0.00000 0.00000 2.12003 A78 2.08259 -0.00000 0.00000 0.00000 0.00000 2.08259 A79 2.11945 0.00000 0.00000 0.00000 0.00000 2.11945 A80 2.08114 -0.00000 0.00000 -0.00000 -0.00000 2.08114 A81 2.08334 0.00000 0.00000 0.00000 0.00000 2.08334 A82 2.05206 0.00000 0.00000 -0.00000 -0.00000 2.05206 A83 2.14778 -0.00000 0.00000 0.00000 0.00000 2.14778 A84 3.14103 0.00000 0.00000 0.00000 0.00000 3.14103 A85 3.14245 0.00000 0.00000 0.00000 0.00000 3.14245 D1 0.00082 0.00000 0.00000 0.00000 0.00000 0.00082 D2 3.11686 0.00000 0.00000 0.00000 0.00000 3.11686 D3 0.00676 -0.00000 0.00000 -0.00000 -0.00000 0.00676 D4 -3.11186 -0.00000 0.00000 0.00000 0.00000 -3.11186 D5 1.27053 -0.00000 0.00000 -0.00000 -0.00000 1.27052 D6 -0.83348 0.00000 0.00000 -0.00000 -0.00000 -0.83348 D7 -2.93207 -0.00000 0.00000 -0.00000 -0.00000 -2.93207 D8 0.00187 -0.00000 0.00000 -0.00000 -0.00000 0.00187 D9 3.11518 -0.00000 0.00000 0.00000 0.00000 3.11518 D10 -0.00285 -0.00000 0.00000 0.00000 0.00000 -0.00285 D11 -3.13384 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-0.00000 -0.00000 3.13882 D122 -0.00061 -0.00000 0.00000 -0.00000 -0.00000 -0.00061 D123 -0.00349 0.00000 0.00000 -0.00000 -0.00000 -0.00349 D124 3.14026 -0.00000 0.00000 -0.00000 -0.00000 3.14026 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000100 0.000006 NO RMS Displacement 0.000017 0.000004 NO Predicted change in Energy=-5.976070D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965003 7.977806 6.696178 2 9 0 -2.000554 10.814032 2.790447 3 9 0 2.384594 9.355880 -0.047431 4 8 0 1.084289 8.430108 4.473324 5 7 0 1.112231 11.209734 5.093614 6 7 0 2.117112 10.937278 5.953581 7 7 0 2.694588 12.634684 4.573023 8 7 0 -0.488043 7.380427 6.491698 9 7 0 3.764719 4.202459 11.976113 10 6 0 3.038851 11.816507 5.600996 11 6 0 1.474408 12.219255 4.280182 12 6 0 -0.110569 10.438699 5.111384 13 6 0 -0.053996 9.196425 4.179093 14 6 0 -1.351649 8.342114 4.377330 15 6 0 -1.365900 7.116375 3.454368 16 6 0 -1.473549 7.894169 5.808170 17 6 0 -2.183209 7.277922 8.052647 18 6 0 -0.863213 7.031636 7.771602 19 6 0 2.980864 4.684897 11.265098 20 6 0 0.124511 6.436283 8.682369 21 6 0 -0.109834 6.366580 10.063976 22 6 0 0.820467 5.791118 10.913782 23 6 0 2.016710 5.277017 10.391876 24 6 0 2.266418 5.348568 9.014409 25 6 0 1.326437 5.923416 8.173220 26 6 0 0.067776 9.647530 2.727445 27 6 0 1.184459 9.289985 1.969985 28 6 0 1.297014 9.716451 0.655299 29 6 0 0.330567 10.498860 0.042114 30 6 0 -0.788110 10.862854 0.785098 31 6 0 -0.898398 10.436318 2.098822 32 1 0 3.991813 11.872398 6.110064 33 1 0 0.826363 12.616684 3.511547 34 1 0 0.907649 7.989445 5.327673 35 1 0 -2.211410 8.975225 4.141365 36 1 0 -2.733401 7.070025 8.959113 37 1 0 -1.019819 6.780989 10.485381 38 1 0 0.631581 5.744545 11.980855 39 1 0 3.191748 4.951487 8.610884 40 1 0 1.515247 5.972324 7.106717 41 1 0 1.959310 8.679504 2.416377 42 1 0 0.452554 10.813421 -0.988215 43 1 0 -1.576569 11.472909 0.358253 44 1 0 -0.940313 11.089421 4.830620 45 1 0 -0.256496 10.114573 6.143208 46 1 0 -0.483919 6.497374 3.634078 47 1 0 -2.259246 6.513438 3.636407 48 1 0 -1.368438 7.423866 2.405819 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.922303 0.000000 3 F 8.717427 5.423033 0.000000 4 O 4.641381 4.246342 4.794275 0.000000 5 N 5.444024 3.892376 5.611242 2.848133 0.000000 6 N 5.927716 5.193821 6.211644 3.089302 1.350393 7 N 7.630548 5.341976 5.674086 4.503494 2.192111 8 N 2.556170 5.270350 7.410443 2.765482 4.379395 9 N 9.349873 12.701485 13.154015 9.019399 10.173809 10 C 7.209806 5.856598 6.195762 4.069355 2.082660 11 C 6.598128 4.033525 5.268358 3.814070 1.346097 12 C 4.088442 3.016566 5.831956 2.422652 1.445700 13 C 4.036670 2.886880 4.882178 1.403391 2.499969 14 C 2.848277 3.008264 5.879265 2.439416 3.847988 15 C 3.715982 3.810018 5.598588 2.961012 5.058048 16 C 1.737811 4.232019 7.163096 2.934549 4.264952 17 C 1.714949 6.342569 9.528588 4.981528 5.922410 18 C 2.543481 6.357041 8.779957 4.077638 5.341395 19 C 8.189726 11.584495 12.253446 7.984472 9.173467 20 C 3.983259 7.641684 9.478472 4.755268 6.053147 21 C 4.700011 8.732632 10.835065 6.077784 7.046564 22 C 6.074502 9.958735 11.631948 6.965154 7.957442 23 C 6.765346 10.226371 11.213902 6.770573 8.005423 24 C 6.297210 9.317512 9.909059 5.613802 7.145491 25 C 4.981830 7.997577 8.971099 4.475642 6.121684 26 C 5.266551 2.375434 3.626658 2.358708 3.021609 27 C 6.424698 3.624940 2.348326 2.648797 3.667112 28 C 7.594727 4.078909 1.344125 4.034506 4.686435 29 C 7.841751 3.617567 2.352329 4.948075 5.160813 30 C 6.928436 2.343892 3.609727 4.798661 4.721751 31 C 5.608102 1.354903 4.068389 3.687029 3.689117 32 H 7.994289 6.931700 6.843301 4.793952 3.124786 33 H 6.784948 3.429432 5.072204 4.303366 2.136391 34 H 4.107355 4.782619 5.739360 0.977393 3.235258 35 H 2.844260 2.291429 6.230101 3.356930 4.116600 36 H 2.449200 7.253074 10.608339 6.045402 6.846032 37 H 4.424271 8.742956 11.364868 6.579642 7.295928 38 H 6.771314 10.820879 12.680476 7.986252 8.805305 39 H 7.122521 9.757404 9.747646 5.801862 7.474038 40 H 4.925763 7.377884 7.961536 3.627835 5.625430 41 H 6.561854 4.514052 2.590116 2.249198 3.779842 42 H 8.875263 4.505112 2.596590 5.992302 6.130325 43 H 7.369720 2.555279 4.509679 5.768241 5.451839 44 H 4.154734 2.315655 6.152687 3.361341 2.072818 45 H 3.493931 3.843434 6.773107 2.724635 2.043144 46 H 4.209978 4.652465 5.472928 2.626608 5.185005 47 H 3.464775 4.390635 6.573842 3.943764 5.962005 48 H 4.611187 3.469976 4.882250 3.361989 5.264101 6 7 8 9 10 6 N 0.000000 7 N 2.262876 0.000000 8 N 4.441575 6.435656 0.000000 9 N 9.183860 11.271794 7.633103 0.000000 10 C 1.321727 1.358182 5.736822 9.957044 0.000000 11 C 2.203814 1.321808 5.670650 11.346449 2.086681 12 C 2.433195 3.602927 3.376504 10.051520 3.472307 13 C 3.300468 4.419448 2.972270 10.015777 4.295618 14 C 4.609962 5.902244 2.478146 10.052634 5.731077 15 C 5.742538 6.941951 3.172654 10.365052 6.789778 16 C 4.708981 6.432063 1.304747 8.894475 5.982425 17 C 6.024095 8.037138 2.306655 7.760792 7.340248 18 C 5.238471 7.367700 1.378609 6.862937 6.544664 19 C 8.249276 10.395428 6.487260 1.163064 9.107429 20 C 5.628117 7.868430 2.462858 5.393499 6.850915 21 C 6.538036 8.792296 3.732572 4.832375 7.715834 22 C 7.264148 9.515879 4.877800 3.510128 8.333800 23 C 7.193546 9.404990 5.090138 2.592299 8.170816 24 C 6.373746 8.543812 4.252008 3.511433 7.354065 25 C 5.539926 7.737854 2.871016 4.834140 6.654113 26 C 4.033755 4.385133 4.429253 11.351389 4.667873 27 C 4.410494 4.499256 5.185515 11.517953 4.796490 28 C 5.498615 5.081127 6.535058 12.831776 5.648375 29 C 6.191074 5.538905 7.210539 13.923304 6.322354 30 C 5.929509 5.442145 6.691982 13.795939 6.224786 31 C 4.919698 4.885083 5.366957 12.576428 5.447208 32 H 2.100819 2.150900 6.355514 9.658678 1.081856 33 H 3.232641 2.148794 6.166632 12.291542 3.146614 34 H 3.247196 5.033974 1.916719 8.167366 4.388978 35 H 5.086244 6.135697 3.322264 10.948821 6.145619 36 H 6.893210 8.925597 3.350540 7.716916 8.192981 37 H 6.903063 9.111451 4.073281 5.635858 8.104718 38 H 8.093164 10.325018 5.836138 3.492077 9.130513 39 H 6.636701 8.693849 4.891990 3.494868 7.497420 40 H 5.132518 7.224783 2.524712 5.648324 6.224390 41 H 4.199317 4.564560 4.928020 10.709434 4.598695 42 H 7.139652 6.266665 8.283675 14.924780 7.149323 43 H 6.725911 6.112020 7.453351 14.709298 6.993319 44 H 3.260680 3.958118 4.089054 10.982970 4.117751 45 H 2.519288 4.186327 2.765974 9.227461 3.748317 46 H 5.644307 6.975034 2.990952 9.638832 6.676215 47 H 6.640193 7.930156 3.470089 10.544167 7.749321 48 H 6.089314 6.953961 4.179879 11.327722 6.994901 11 12 13 14 15 11 C 0.000000 12 C 2.524565 0.000000 13 C 3.388767 1.554223 0.000000 14 C 4.798777 2.544559 1.566221 0.000000 15 C 5.898195 3.919106 2.563772 1.534438 0.000000 16 C 5.452666 2.969488 2.522874 1.504266 2.481318 17 C 7.212934 4.789298 4.818570 3.915603 4.673142 18 C 6.675768 4.387632 4.271682 3.671104 4.347228 19 C 10.383882 8.973928 8.931726 8.921168 9.263582 20 C 7.392174 5.369035 5.284860 4.934025 5.478672 21 C 8.379492 6.411733 6.530159 6.146769 6.769550 22 C 9.260304 7.492307 7.597160 7.345126 7.885390 23 C 9.265073 7.684522 7.632055 7.544231 7.934375 24 C 8.381320 6.840548 6.600803 6.599562 6.872622 25 C 7.403731 5.641596 5.345207 5.237463 5.562319 26 C 3.317134 2.518118 1.524993 2.537912 2.998431 27 C 3.741886 3.586785 2.534302 3.622929 3.665011 28 C 4.408546 4.728596 3.809564 4.770507 4.656854 29 C 4.714801 5.088783 4.354173 5.125964 5.095359 30 C 4.378861 4.399514 3.851638 4.424460 4.636265 31 C 3.683396 3.113874 2.564737 3.127735 3.616363 32 H 3.131471 4.458968 5.220925 6.634596 7.640522 33 H 1.081069 2.860234 3.594277 4.874964 5.921376 34 H 4.394286 2.661276 1.923746 2.476278 3.072548 35 H 4.912051 2.737923 2.169051 1.093480 2.154570 36 H 8.130967 5.747368 5.877872 4.951786 5.672251 37 H 8.619768 6.563949 6.821760 6.313122 7.047510 38 H 10.096167 8.353173 8.558795 8.276120 8.864132 39 H 8.632769 7.298034 6.942271 7.075436 7.214469 40 H 6.856757 5.154914 4.629075 4.613518 4.790565 41 H 4.029732 3.826516 2.725396 3.862852 3.818092 42 H 5.547663 6.136989 5.438046 6.176697 6.058999 43 H 5.024641 5.080453 4.701003 5.099554 5.348803 44 H 2.722202 1.091211 2.189401 2.814669 4.226143 45 H 3.300997 1.091336 2.177555 2.731171 4.177299 46 H 6.082139 4.225620 2.786889 2.169896 1.092406 47 H 6.849158 4.711692 3.515118 2.171809 1.093040 48 H 5.881392 4.241643 2.830940 2.174930 1.092708 16 17 18 19 20 16 C 0.000000 17 C 2.433321 0.000000 18 C 2.229695 1.371871 0.000000 19 C 7.740754 6.611449 5.699879 0.000000 20 C 3.597256 2.535838 1.469538 4.230436 0.000000 21 C 4.722830 3.029005 2.502969 3.717952 1.403073 22 C 5.979348 4.406671 3.774514 2.452439 2.424829 23 C 6.327855 5.207200 4.270653 1.429236 2.801201 24 C 5.545034 4.944347 3.764555 2.452855 2.425106 25 C 4.161400 3.763885 2.486768 3.718974 1.402459 26 C 3.865336 6.248179 5.757878 10.295888 6.765829 27 C 4.872882 7.237980 6.553767 10.527727 7.370428 28 C 6.127709 8.531068 7.906743 11.862534 8.750321 29 C 6.579259 8.992338 8.555217 12.914395 9.549921 30 C 5.874877 8.222853 7.968383 12.735883 9.099138 31 C 4.533496 6.861067 6.616157 11.495570 7.771082 32 H 6.766656 7.938119 7.054429 8.902615 7.150114 33 H 5.732908 7.627680 7.224646 11.299233 8.088718 34 H 2.431061 4.181524 3.166408 7.104314 3.778836 35 H 2.119283 4.263773 4.332874 9.803785 5.702936 36 H 3.492117 1.080562 2.215685 6.607513 2.940388 37 H 4.829217 2.742009 2.729825 4.583341 2.163138 38 H 6.866913 5.070020 4.648529 2.674750 3.408171 39 H 6.187050 5.883374 4.634019 2.675892 3.408471 40 H 3.783201 4.034593 2.687245 4.593216 2.152228 41 H 4.889329 7.133893 6.273799 9.762188 6.903708 42 H 7.643479 10.059035 9.631591 13.931793 10.620130 43 H 6.520705 8.784624 8.671305 13.631088 9.876851 44 H 3.383723 5.143323 5.012079 9.889188 6.133637 45 H 2.554146 3.924891 3.538965 8.136070 4.485791 46 H 2.767143 4.797978 4.189082 8.574512 5.085190 47 H 2.690779 4.482565 4.395142 9.433940 5.581217 48 H 3.436310 5.707172 5.403770 10.242324 6.526814 21 22 23 24 25 21 C 0.000000 22 C 1.385203 0.000000 23 C 2.411816 1.402741 0.000000 24 C 2.790074 2.427806 1.401745 0.000000 25 C 2.415414 2.790016 2.411793 1.386223 0.000000 26 C 8.038709 9.080449 9.035664 7.927232 6.716376 27 C 8.702538 9.610726 9.366152 8.144280 7.059325 28 C 10.085834 10.994171 10.725085 9.481184 8.420636 29 C 10.849304 11.857318 11.714448 10.524975 9.383034 30 C 10.333156 11.441166 11.461186 10.366246 9.135300 31 C 8.979325 10.111177 10.192693 9.150224 7.887616 32 H 7.922812 8.373476 8.107651 7.346602 6.837487 33 H 9.103548 10.068837 10.130477 9.229342 8.171971 34 H 5.108965 6.003737 5.850935 4.734185 3.541327 35 H 6.804335 8.074432 8.403727 7.546531 6.171365 36 H 2.932348 4.252801 5.275533 5.288162 4.291227 37 H 1.085076 2.133079 3.389864 3.874911 3.403885 38 H 2.147336 1.084662 2.159171 3.410175 3.874649 39 H 3.874844 3.410468 2.158383 1.084778 2.148391 40 H 3.397309 3.874184 3.395171 2.143039 1.084191 41 H 8.253287 9.046857 8.671148 7.397531 6.413875 42 H 11.926508 12.923484 12.751660 11.541542 10.421503 43 H 11.064672 12.224881 12.327787 11.278525 10.014890 44 H 7.098093 8.256949 8.570623 7.793882 6.557342 45 H 5.425991 6.527671 6.827928 6.109311 4.918579 46 H 6.442098 7.429287 7.308231 6.150777 4.920429 47 H 6.779025 7.935147 8.090049 7.124707 5.812737 48 H 7.832579 8.935469 8.935619 7.822563 6.540383 26 27 28 29 30 26 C 0.000000 27 C 1.395911 0.000000 28 C 2.410304 1.386701 0.000000 29 C 2.829280 2.430473 1.386428 0.000000 30 C 2.445868 2.787276 2.383030 1.391386 0.000000 31 C 1.396727 2.380961 2.724299 2.396730 1.385629 32 H 5.638282 5.629418 6.454805 7.218819 7.226487 33 H 3.163250 3.683962 4.097684 4.094869 3.621598 34 H 3.196218 3.611384 4.996521 5.879398 5.636228 35 H 2.765112 4.043005 5.001110 5.058356 4.105296 36 H 7.302315 8.314190 9.602142 10.032830 9.218689 37 H 8.341791 9.146905 10.517374 11.167270 10.526671 38 H 10.058666 10.634535 12.020276 12.854091 12.391836 39 H 8.150268 8.182501 9.465000 10.601110 10.584256 40 H 5.897485 6.123913 7.462365 8.473583 8.317789 41 H 2.147496 1.082750 2.148322 3.405875 3.869937 42 H 3.913246 3.406977 2.148860 1.084163 2.164793 43 H 3.413056 3.871190 3.380956 2.164689 1.084449 44 H 2.742013 3.991974 4.931935 4.989357 4.054720 45 H 3.462761 4.491334 5.717432 6.141308 5.436164 46 H 3.324129 3.653952 4.733635 5.438519 5.221747 47 H 4.007963 4.727079 5.638553 5.958999 5.404778 48 H 2.666615 3.192121 3.927455 4.234302 3.845798 31 32 33 34 35 31 C 0.000000 32 H 6.485874 0.000000 33 H 3.118428 4.162490 0.000000 34 H 4.435591 5.020113 4.971545 0.000000 35 H 2.833862 7.123859 4.783823 3.479600 0.000000 36 H 7.858929 8.741188 8.550633 5.223977 5.207011 37 H 9.149347 8.377488 9.278906 5.637149 6.817705 38 H 11.045730 9.127317 10.908410 7.027135 8.943014 39 H 9.445614 7.402244 9.505448 5.022527 8.084627 40 H 7.129652 6.475923 7.585996 2.757345 5.630160 41 H 3.369531 5.288570 4.240797 3.171406 4.523045 42 H 3.390734 8.002085 4.862032 6.933426 6.065332 43 H 2.136356 8.015597 4.126205 6.557514 4.577486 44 H 2.809097 5.155182 2.682095 3.643058 2.561363 45 H 4.107629 4.597736 3.789299 2.556657 3.021122 46 H 4.247833 7.419809 6.259218 2.651603 3.062893 47 H 4.427761 8.597277 6.840043 3.881777 2.513497 48 H 3.064320 7.889434 5.745011 3.746689 2.475770 36 37 38 39 40 36 H 0.000000 37 H 2.312877 0.000000 38 H 4.712847 2.457189 0.000000 39 H 6.302132 4.959649 4.305822 0.000000 40 H 4.763122 4.300683 4.958828 2.472910 0.000000 41 H 8.210929 8.808428 10.092378 7.334094 5.433719 42 H 11.095615 12.250380 13.925600 11.576190 9.491758 43 H 9.731312 11.175098 13.144389 11.548667 9.238913 44 H 6.034497 7.109516 9.064458 8.308944 6.115151 45 H 4.830492 5.527197 7.346016 6.681113 4.607130 46 H 5.808967 6.878079 8.454571 6.377216 4.041232 47 H 5.372691 6.965357 8.864417 7.543106 5.155836 48 H 6.703282 8.112592 9.924792 8.087693 5.702723 41 42 43 44 45 41 H 0.000000 42 H 4.291289 0.000000 43 H 4.953930 2.522943 0.000000 44 H 4.477062 5.989583 4.533647 0.000000 45 H 4.567110 7.200579 6.087148 1.772236 0.000000 46 H 3.494833 6.393031 6.056473 4.767274 4.408127 47 H 4.896583 6.872470 5.984037 4.909720 4.823197 48 H 3.556775 5.130747 4.542092 4.415795 4.737552 46 47 48 46 H 0.000000 47 H 1.775401 0.000000 48 H 1.774650 1.771091 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2295883 0.0722156 0.0655257 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2349344732 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-53453.chk" B after Tr= 0.000016 0.000003 -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= 40649283. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 382. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 1362 733. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 382. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2797 367. Error on total polarization charges = 0.00935 SCF Done: E(RAPF) = -1794.20712089 A.U. after 3 cycles NFock= 3 Conv=0.71D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000021 0.000000230 0.000000012 2 9 0.000000260 0.000000816 0.000000462 3 9 -0.000000024 0.000000692 0.000000097 4 8 -0.000000041 0.000000081 -0.000000024 5 7 0.000000380 -0.000000138 0.000000570 6 7 0.000000281 -0.000000256 0.000000337 7 7 0.000000685 -0.000000167 0.000000681 8 7 -0.000000101 -0.000000053 -0.000000230 9 7 -0.000000412 -0.000001675 -0.000000834 10 6 0.000000445 -0.000000411 0.000000519 11 6 0.000000458 0.000000008 0.000000622 12 6 0.000000300 0.000000181 0.000000347 13 6 0.000000040 0.000000245 0.000000131 14 6 -0.000000040 0.000000422 0.000000011 15 6 -0.000000275 0.000000615 -0.000000210 16 6 -0.000000153 0.000000191 -0.000000043 17 6 -0.000000147 -0.000000097 -0.000000140 18 6 -0.000000163 -0.000000235 -0.000000266 19 6 -0.000000597 -0.000001280 -0.000000942 20 6 -0.000000204 -0.000000542 -0.000000412 21 6 -0.000000177 -0.000000802 -0.000000277 22 6 -0.000000158 -0.000001092 -0.000000538 23 6 -0.000000224 -0.000001185 -0.000000563 24 6 -0.000000354 -0.000000923 -0.000000454 25 6 -0.000000254 -0.000000614 -0.000000505 26 6 0.000000092 0.000000524 0.000000182 27 6 -0.000000001 0.000000501 0.000000138 28 6 0.000000044 0.000000735 0.000000151 29 6 0.000000145 0.000000962 0.000000361 30 6 0.000000189 0.000000996 0.000000488 31 6 0.000000189 0.000000773 0.000000341 32 1 0.000000481 -0.000000631 0.000000499 33 1 0.000000517 0.000000297 0.000000689 34 1 -0.000000082 -0.000000053 -0.000000112 35 1 0.000000051 0.000000601 0.000000155 36 1 -0.000000140 -0.000000182 -0.000000189 37 1 -0.000000129 -0.000000728 -0.000000279 38 1 -0.000000247 -0.000001214 -0.000000539 39 1 -0.000000444 -0.000000937 -0.000000727 40 1 -0.000000309 -0.000000453 -0.000000489 41 1 -0.000000059 0.000000312 -0.000000006 42 1 0.000000157 0.000001141 0.000000403 43 1 0.000000291 0.000001186 0.000000570 44 1 0.000000349 0.000000292 0.000000525 45 1 0.000000251 -0.000000045 0.000000276 46 1 -0.000000328 0.000000442 -0.000000339 47 1 -0.000000326 0.000000691 -0.000000298 48 1 -0.000000237 0.000000780 -0.000000156 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001675 RMS 0.000000497 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000259 RMS 0.000000035 Search for a local minimum. Step number 115 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 16 17 18 19 20 21 115 DE= 5.91D-11 DEPred=-5.98D-12 R=-9.89D+00 Trust test=-9.89D+00 RLast= 6.17D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 ITU= -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 0 -1 -1 0 -1 ITU= -1 0 0 -1 0 -1 0 0 -1 -1 0 0 0 -1 -1 0 -1 0 -1 0 ITU= -1 -1 0 0 0 -1 -1 0 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 ITU= 0 -1 0 0 -1 -1 0 0 0 -1 0 0 -1 0 0 0 0 0 0 0 Eigenvalues --- 0.00218 0.00251 0.00310 0.00389 0.00544 Eigenvalues --- 0.00805 0.00942 0.01264 0.01466 0.01640 Eigenvalues --- 0.01795 0.01929 0.02049 0.02068 0.02078 Eigenvalues --- 0.02129 0.02141 0.02154 0.02175 0.02186 Eigenvalues --- 0.02195 0.02202 0.02213 0.02229 0.02234 Eigenvalues --- 0.02255 0.02265 0.02293 0.02301 0.02415 Eigenvalues --- 0.02476 0.02497 0.03114 0.04583 0.04702 Eigenvalues --- 0.04886 0.05091 0.05499 0.05566 0.05581 Eigenvalues --- 0.05867 0.06078 0.06159 0.06634 0.07344 Eigenvalues --- 0.07395 0.08457 0.08602 0.09898 0.12605 Eigenvalues --- 0.15128 0.15504 0.15758 0.15943 0.15960 Eigenvalues --- 0.15994 0.16001 0.16002 0.16010 0.16019 Eigenvalues --- 0.16024 0.16119 0.16191 0.16973 0.18556 Eigenvalues --- 0.19102 0.19339 0.20778 0.22010 0.22074 Eigenvalues --- 0.22200 0.22804 0.23013 0.23396 0.23757 Eigenvalues --- 0.23986 0.24464 0.24679 0.24853 0.24977 Eigenvalues --- 0.25082 0.25175 0.25809 0.26398 0.26588 Eigenvalues --- 0.27229 0.28500 0.29407 0.30078 0.31087 Eigenvalues --- 0.32220 0.33595 0.34446 0.34499 0.34531 Eigenvalues --- 0.34658 0.34738 0.34815 0.35010 0.35355 Eigenvalues --- 0.35415 0.35437 0.35464 0.35496 0.35573 Eigenvalues --- 0.35687 0.35982 0.36126 0.36535 0.37080 Eigenvalues --- 0.39611 0.40874 0.41244 0.42080 0.42343 Eigenvalues --- 0.42898 0.44154 0.45329 0.45664 0.46589 Eigenvalues --- 0.46774 0.46848 0.47216 0.47327 0.47549 Eigenvalues --- 0.47930 0.48487 0.49224 0.51292 0.51393 Eigenvalues --- 0.52585 0.53709 0.54056 0.56188 0.59278 Eigenvalues --- 0.65065 0.67571 1.26619 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 115 114 113 112 111 110 109 108 107 106 RFO step: Lambda=-2.40666627D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.17562285D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002294 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28399 -0.00000 0.00000 -0.00000 -0.00000 3.28399 R2 3.24078 -0.00000 0.00000 -0.00000 -0.00000 3.24078 R3 2.56040 -0.00000 0.00000 -0.00000 -0.00000 2.56039 R4 2.54003 0.00000 0.00000 -0.00000 -0.00000 2.54003 R5 2.65202 -0.00000 0.00000 -0.00000 -0.00000 2.65202 R6 1.84701 -0.00000 0.00000 -0.00000 -0.00000 1.84701 R7 2.55187 -0.00000 0.00000 -0.00000 -0.00000 2.55187 R8 2.54375 0.00000 0.00000 0.00000 0.00000 2.54375 R9 2.73198 -0.00000 0.00000 0.00000 0.00000 2.73198 R10 2.49770 -0.00000 0.00000 0.00000 0.00000 2.49770 R11 2.56659 -0.00000 0.00000 -0.00000 -0.00000 2.56659 R12 2.49785 0.00000 0.00000 0.00000 0.00000 2.49786 R13 2.46561 -0.00000 0.00000 0.00000 0.00000 2.46561 R14 2.60519 0.00000 0.00000 0.00000 0.00000 2.60519 R15 2.19787 0.00000 0.00000 0.00000 0.00000 2.19787 R16 2.04441 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2.65026 R35 2.61765 -0.00000 0.00000 -0.00000 -0.00000 2.61765 R36 2.05050 0.00000 0.00000 -0.00000 -0.00000 2.05050 R37 2.65080 -0.00000 0.00000 0.00000 0.00000 2.65080 R38 2.04971 -0.00000 0.00000 -0.00000 -0.00000 2.04971 R39 2.64891 -0.00000 0.00000 -0.00000 -0.00000 2.64891 R40 2.61958 0.00000 0.00000 0.00000 0.00000 2.61958 R41 2.04993 -0.00000 0.00000 -0.00000 -0.00000 2.04993 R42 2.04882 0.00000 0.00000 -0.00000 -0.00000 2.04882 R43 2.63789 -0.00000 0.00000 -0.00000 -0.00000 2.63789 R44 2.63943 0.00000 0.00000 -0.00000 -0.00000 2.63943 R45 2.62049 0.00000 0.00000 0.00000 0.00000 2.62049 R46 2.04610 0.00000 0.00000 0.00000 0.00000 2.04610 R47 2.61997 -0.00000 0.00000 0.00000 0.00000 2.61997 R48 2.62934 0.00000 0.00000 0.00000 0.00000 2.62934 R49 2.04877 0.00000 0.00000 0.00000 0.00000 2.04877 R50 2.61846 -0.00000 0.00000 -0.00000 -0.00000 2.61846 R51 2.04931 -0.00000 0.00000 -0.00000 -0.00000 2.04931 A1 1.56409 0.00000 0.00000 0.00000 0.00000 1.56409 A2 1.85758 -0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000134 0.000006 NO RMS Displacement 0.000023 0.000004 NO Predicted change in Energy=-1.130978D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965005 7.977808 6.696180 2 9 0 -2.000555 10.814037 2.790447 3 9 0 2.384585 9.355868 -0.047436 4 8 0 1.084285 8.430112 4.473324 5 7 0 1.112237 11.209732 5.093613 6 7 0 2.117104 10.937283 5.953598 7 7 0 2.694613 12.634659 4.573017 8 7 0 -0.488044 7.380434 6.491701 9 7 0 3.764725 4.202467 11.976111 10 6 0 3.038855 11.816497 5.601009 11 6 0 1.474433 12.219235 4.280168 12 6 0 -0.110568 10.438705 5.111381 13 6 0 -0.054000 9.196429 4.179093 14 6 0 -1.351653 8.342120 4.377333 15 6 0 -1.365909 7.116381 3.454371 16 6 0 -1.473551 7.894175 5.808174 17 6 0 -2.183210 7.277921 8.052648 18 6 0 -0.863214 7.031638 7.771604 19 6 0 2.980869 4.684904 11.265097 20 6 0 0.124511 6.436285 8.682370 21 6 0 -0.109850 6.366545 10.063972 22 6 0 0.820453 5.791084 10.913777 23 6 0 2.016713 5.277021 10.391876 24 6 0 2.266438 5.348609 9.014413 25 6 0 1.326455 5.923455 8.173225 26 6 0 0.067771 9.647530 2.727444 27 6 0 1.184452 9.289980 1.969982 28 6 0 1.297007 9.716443 0.655296 29 6 0 0.330561 10.498854 0.042111 30 6 0 -0.788114 10.862853 0.785095 31 6 0 -0.898401 10.436320 2.098820 32 1 0 3.991812 11.872390 6.110089 33 1 0 0.826402 12.616656 3.511517 34 1 0 0.907645 7.989450 5.327673 35 1 0 -2.211413 8.975233 4.141370 36 1 0 -2.733404 7.070024 8.959113 37 1 0 -1.019850 6.780922 10.485376 38 1 0 0.631553 5.744482 11.980847 39 1 0 3.191782 4.951557 8.610891 40 1 0 1.515278 5.972390 7.106726 41 1 0 1.959303 8.679498 2.416374 42 1 0 0.452547 10.813413 -0.988220 43 1 0 -1.576571 11.472909 0.358250 44 1 0 -0.940308 11.089431 4.830616 45 1 0 -0.256498 10.114581 6.143205 46 1 0 -0.483928 6.497378 3.634080 47 1 0 -2.259255 6.513445 3.636414 48 1 0 -1.368449 7.423871 2.405823 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.922308 0.000000 3 F 8.717426 5.423033 0.000000 4 O 4.641381 4.246342 4.794275 0.000000 5 N 5.444029 3.892380 5.611245 2.848126 0.000000 6 N 5.927711 5.193827 6.211669 3.089309 1.350393 7 N 7.630554 5.341987 5.674079 4.503477 2.192111 8 N 2.556170 5.270352 7.410441 2.765481 4.379391 9 N 9.349873 12.701487 13.154011 9.019399 10.173801 10 C 7.209804 5.856607 6.195781 4.069351 2.082660 11 C 6.598138 4.033534 5.268340 3.814050 1.346097 12 C 4.088449 3.016565 5.831956 2.422651 1.445700 13 C 4.036672 2.886880 4.882178 1.403391 2.499969 14 C 2.848276 3.008265 5.879263 2.439416 3.847987 15 C 3.715977 3.810018 5.598585 2.961015 5.058047 16 C 1.737810 4.232022 7.163094 2.934549 4.264951 17 C 1.714949 6.342574 9.528587 4.981529 5.922415 18 C 2.543481 6.357045 8.779956 4.077638 5.341396 19 C 8.189727 11.584497 12.253443 7.984472 9.173460 20 C 3.983259 7.641687 9.478471 4.755268 6.053145 21 C 4.700010 8.732647 10.835074 6.077796 7.046589 22 C 6.074502 9.958747 11.631955 6.965164 7.957461 23 C 6.765347 10.226374 11.213900 6.770573 8.005418 24 C 6.297212 9.317505 9.909046 5.613789 7.145461 25 C 4.981832 7.997568 8.971085 4.475627 6.121652 26 C 5.266552 2.375434 3.626658 2.358708 3.021612 27 C 6.424697 3.624940 2.348326 2.648797 3.667115 28 C 7.594727 4.078909 1.344125 4.034506 4.686439 29 C 7.841752 3.617567 2.352329 4.948075 5.160818 30 C 6.928439 2.343892 3.609727 4.798661 4.721757 31 C 5.608106 1.354903 4.068389 3.687029 3.689121 32 H 7.994283 6.931710 6.843331 4.793953 3.124786 33 H 6.784966 3.429441 5.072161 4.303339 2.136391 34 H 4.107355 4.782619 5.739360 0.977393 3.235252 35 H 2.844260 2.291431 6.230102 3.356930 4.116600 36 H 2.449199 7.253079 10.608337 6.045403 6.846037 37 H 4.424270 8.742982 11.364886 6.579664 7.295975 38 H 6.771312 10.820898 12.680489 7.986267 8.805339 39 H 7.122523 9.757388 9.747622 5.801840 7.473988 40 H 4.925767 7.377865 7.961510 3.627803 5.625372 41 H 6.561853 4.514052 2.590116 2.249198 3.779843 42 H 8.875265 4.505112 2.596591 5.992302 6.130331 43 H 7.369724 2.555279 4.509679 5.768241 5.451845 44 H 4.154747 2.315655 6.152686 3.361341 2.072820 45 H 3.493936 3.843432 6.773109 2.724635 2.043143 46 H 4.209973 4.652465 5.472923 2.626611 5.185003 47 H 3.464767 4.390635 6.573839 3.943766 5.962004 48 H 4.611183 3.469975 4.882248 3.361992 5.264101 6 7 8 9 10 6 N 0.000000 7 N 2.262875 0.000000 8 N 4.441568 6.435645 0.000000 9 N 9.183849 11.271771 7.633104 0.000000 10 C 1.321727 1.358182 5.736812 9.957022 0.000000 11 C 2.203814 1.321808 5.670643 11.346434 2.086681 12 C 2.433194 3.602928 3.376506 10.051522 3.472307 13 C 3.300475 4.419442 2.972270 10.015778 4.295620 14 C 4.609963 5.902240 2.478147 10.052635 5.731076 15 C 5.742544 6.941945 3.172655 10.365054 6.789779 16 C 4.708976 6.432059 1.304747 8.894476 5.982419 17 C 6.024089 8.037141 2.306654 7.760793 7.340244 18 C 5.238464 7.367696 1.378609 6.862937 6.544655 19 C 8.249264 10.395407 6.487260 1.163064 9.107408 20 C 5.628109 7.868421 2.462858 5.393499 6.850903 21 C 6.538054 8.792318 3.732576 4.832374 7.715852 22 C 7.264162 9.515894 4.877802 3.510128 8.333812 23 C 7.193535 9.404972 5.090139 2.592299 8.170797 24 C 6.373709 8.543761 4.252006 3.511433 7.354015 25 C 5.539887 7.737804 2.871013 4.834140 6.654064 26 C 4.033770 4.385131 4.429253 11.351389 4.667883 27 C 4.410515 4.499250 5.185513 11.517952 4.796504 28 C 5.498638 5.081124 6.535057 12.831774 5.648393 29 C 6.191093 5.538909 7.210539 13.923303 6.322372 30 C 5.929524 5.442153 6.691983 13.795939 6.224802 31 C 4.919710 4.885089 5.366957 12.576428 5.447220 32 H 2.100819 2.150900 6.355501 9.658649 1.081856 33 H 3.232641 2.148794 6.166627 12.291529 3.146614 34 H 3.247198 5.033958 1.916718 8.167366 4.388971 35 H 5.086243 6.135699 3.322264 10.948822 6.145620 36 H 6.893203 8.925602 3.350541 7.716919 8.192976 37 H 6.903103 9.111501 4.073287 5.635857 8.104761 38 H 8.093193 10.325052 5.836142 3.492077 9.130542 39 H 6.636645 8.693771 4.891986 3.494869 7.497345 40 H 5.132451 7.224703 2.524706 5.648323 6.224312 41 H 4.199339 4.564547 4.928018 10.709432 4.598706 42 H 7.139673 6.266670 8.283675 14.924778 7.149343 43 H 6.725924 6.112031 7.453352 14.709299 6.993335 44 H 3.260676 3.958123 4.089059 10.982974 4.117751 45 H 2.519281 4.186327 2.765976 9.227466 3.748313 46 H 5.644315 6.975023 2.990953 9.638836 6.676215 47 H 6.640196 7.930150 3.470090 10.544170 7.749320 48 H 6.089323 6.953957 4.179880 11.327724 6.994906 11 12 13 14 15 11 C 0.000000 12 C 2.524565 0.000000 13 C 3.388758 1.554224 0.000000 14 C 4.798773 2.544560 1.566220 0.000000 15 C 5.898186 3.919107 2.563772 1.534438 0.000000 16 C 5.452665 2.969491 2.522874 1.504267 2.481317 17 C 7.212943 4.789306 4.818572 3.915603 4.673139 18 C 6.675769 4.387638 4.271684 3.671105 4.347227 19 C 10.383869 8.973931 8.931726 8.921169 9.263584 20 C 7.392171 5.369040 5.284862 4.934025 5.478673 21 C 8.379518 6.411758 6.530173 6.146774 6.769547 22 C 9.260324 7.492328 7.597171 7.345129 7.885387 23 C 9.265062 7.684525 7.632056 7.544232 7.934377 24 C 8.381280 6.840533 6.600793 6.599560 6.872629 25 C 7.403691 5.641578 5.345195 5.237461 5.562326 26 C 3.317125 2.518118 1.524993 2.537911 2.998429 27 C 3.741869 3.586786 2.534302 3.622928 3.665008 28 C 4.408531 4.728596 3.809564 4.770506 4.656852 29 C 4.714794 5.088783 4.354173 5.125963 5.095357 30 C 4.378861 4.399513 3.851638 4.424460 4.636263 31 C 3.683396 3.113874 2.564737 3.127736 3.616362 32 H 3.131471 4.458967 5.220929 6.634595 7.640525 33 H 1.081069 2.860236 3.594262 4.874958 5.921361 34 H 4.394269 2.661276 1.923745 2.476277 3.072549 35 H 4.912054 2.737923 2.169051 1.093480 2.154570 36 H 8.130978 5.747376 5.877874 4.951785 5.672246 37 H 8.619820 6.563992 6.821784 6.313130 7.047504 38 H 10.096204 8.353205 8.558813 8.276125 8.864127 39 H 8.632705 7.298005 6.942252 7.075431 7.214479 40 H 6.856688 5.154876 4.629049 4.613512 4.790579 41 H 4.029711 3.826518 2.725396 3.862850 3.818089 42 H 5.547657 6.136989 5.438046 6.176697 6.058997 43 H 5.024646 5.080452 4.701003 5.099555 5.348802 44 H 2.722210 1.091211 2.189402 2.814673 4.226146 45 H 3.301000 1.091336 2.177555 2.731169 4.177299 46 H 6.082126 4.225621 2.786890 2.169896 1.092406 47 H 6.849152 4.711693 3.515118 2.171809 1.093040 48 H 5.881383 4.241643 2.830941 2.174930 1.092708 16 17 18 19 20 16 C 0.000000 17 C 2.433321 0.000000 18 C 2.229695 1.371871 0.000000 19 C 7.740755 6.611450 5.699879 0.000000 20 C 3.597256 2.535839 1.469538 4.230436 0.000000 21 C 4.722833 3.029002 2.502970 3.717951 1.403073 22 C 5.979351 4.406669 3.774515 2.452439 2.424829 23 C 6.327856 5.207201 4.270654 1.429235 2.801202 24 C 5.545033 4.944350 3.764556 2.452854 2.425106 25 C 4.161398 3.763889 2.486768 3.718974 1.402459 26 C 3.865336 6.248181 5.757879 10.295888 6.765830 27 C 4.872881 7.237980 6.553767 10.527725 7.370427 28 C 6.127708 8.531068 7.906743 11.862532 8.750320 29 C 6.579260 8.992339 8.555218 12.914394 9.549922 30 C 5.874878 8.222856 7.968385 12.735883 9.099139 31 C 4.533497 6.861070 6.616160 11.495571 7.771084 32 H 6.766648 7.938109 7.054416 8.902588 7.150096 33 H 5.732909 7.627695 7.224650 11.299222 8.088718 34 H 2.431060 4.181524 3.166408 7.104314 3.778837 35 H 2.119283 4.263773 4.332875 9.803785 5.702936 36 H 3.492116 1.080562 2.215686 6.607516 2.940390 37 H 4.829223 2.742003 2.729826 4.583340 2.163138 38 H 6.866916 5.070017 4.648529 2.674750 3.408171 39 H 6.187047 5.883379 4.634019 2.675892 3.408471 40 H 3.783199 4.034600 2.687246 4.593216 2.152228 41 H 4.889327 7.133892 6.273797 9.762186 6.903707 42 H 7.643479 10.059036 9.631592 13.931791 10.620130 43 H 6.520707 8.784628 8.671308 13.631089 9.876853 44 H 3.383730 5.143336 5.012089 9.889193 6.133646 45 H 2.554147 3.924899 3.538973 8.136075 4.485798 46 H 2.767143 4.797974 4.189081 8.574514 5.085191 47 H 2.690778 4.482559 4.395140 9.433942 5.581216 48 H 3.436310 5.707169 5.403769 10.242326 6.526814 21 22 23 24 25 21 C 0.000000 22 C 1.385203 0.000000 23 C 2.411816 1.402741 0.000000 24 C 2.790073 2.427805 1.401745 0.000000 25 C 2.415414 2.790015 2.411793 1.386223 0.000000 26 C 8.038722 9.080460 9.035665 7.927221 6.716364 27 C 8.702549 9.610736 9.366151 8.144268 7.059311 28 C 10.085844 10.994180 10.725084 9.481172 8.420623 29 C 10.849316 11.857328 11.714448 10.524964 9.383022 30 C 10.333169 11.441177 11.461187 10.366236 9.135290 31 C 8.979339 10.111189 10.192695 9.150215 7.887606 32 H 7.922824 8.373483 8.107626 7.346545 6.837433 33 H 9.103578 10.068859 10.130470 9.229305 8.171935 34 H 5.108977 6.003746 5.850936 4.734174 3.541313 35 H 6.804339 8.074436 8.403728 7.546529 6.171362 36 H 2.932342 4.252799 5.275536 5.288170 4.291234 37 H 1.085076 2.133078 3.389864 3.874911 3.403885 38 H 2.147335 1.084662 2.159171 3.410174 3.874649 39 H 3.874843 3.410468 2.158383 1.084778 2.148391 40 H 3.397309 3.874183 3.395171 2.143039 1.084191 41 H 8.253296 9.046865 8.671146 7.397518 6.413860 42 H 11.926520 12.923493 12.751659 11.541531 10.421491 43 H 11.064685 12.224893 12.327788 11.278516 10.014881 44 H 7.098121 8.256973 8.570630 7.793870 6.557329 45 H 5.426020 6.527695 6.827933 6.109298 4.918562 46 H 6.442093 7.429283 7.308234 6.150786 4.920438 47 H 6.779014 7.935139 8.090050 7.124719 5.812750 48 H 7.832577 8.935467 8.935621 7.822569 6.540389 26 27 28 29 30 26 C 0.000000 27 C 1.395910 0.000000 28 C 2.410304 1.386701 0.000000 29 C 2.829280 2.430473 1.386428 0.000000 30 C 2.445868 2.787276 2.383030 1.391386 0.000000 31 C 1.396727 2.380961 2.724299 2.396730 1.385629 32 H 5.638296 5.629439 6.454831 7.218844 7.226507 33 H 3.163226 3.683924 4.097646 4.094840 3.621582 34 H 3.196218 3.611383 4.996521 5.879397 5.636228 35 H 2.765113 4.043005 5.001111 5.058357 4.105298 36 H 7.302316 8.314190 9.602142 10.032831 9.218692 37 H 8.341814 9.146925 10.517394 11.167292 10.526695 38 H 10.058682 10.634550 12.020291 12.854107 12.391853 39 H 8.150248 8.182478 9.464978 10.601089 10.584237 40 H 5.897460 6.123886 7.462340 8.473560 8.317767 41 H 2.147496 1.082750 2.148322 3.405875 3.869937 42 H 3.913246 3.406977 2.148860 1.084163 2.164793 43 H 3.413056 3.871190 3.380956 2.164689 1.084449 44 H 2.742013 3.991974 4.931934 4.989356 4.054718 45 H 3.462761 4.491335 5.717433 6.141307 5.436163 46 H 3.324127 3.653949 4.733631 5.438515 5.221745 47 H 4.007962 4.727077 5.638551 5.958997 5.404778 48 H 2.666614 3.192119 3.927453 4.234300 3.845796 31 32 33 34 35 31 C 0.000000 32 H 6.485889 0.000000 33 H 3.118417 4.162490 0.000000 34 H 4.435591 5.020108 4.971525 0.000000 35 H 2.833863 7.123859 4.783826 3.479598 0.000000 36 H 7.858932 8.741178 8.550653 5.223977 5.207010 37 H 9.149371 8.377525 9.278962 5.637168 6.817715 38 H 11.045748 9.127343 10.908450 7.027149 8.943020 39 H 9.445596 7.402160 9.505387 5.022509 8.084621 40 H 7.129630 6.475839 7.585930 2.757313 5.630153 41 H 3.369531 5.288590 4.240756 3.171406 4.523045 42 H 3.390734 8.002113 4.862004 6.933425 6.065334 43 H 2.136356 8.015617 4.126200 6.557514 4.577489 44 H 2.809096 5.155180 2.682108 3.643059 2.561367 45 H 4.107628 4.597730 3.789305 2.556659 3.021117 46 H 4.247832 7.419812 6.259197 2.651605 3.062893 47 H 4.427760 8.597278 6.840033 3.881778 2.513497 48 H 3.064318 7.889442 5.744993 3.746691 2.475770 36 37 38 39 40 36 H 0.000000 37 H 2.312861 0.000000 38 H 4.712841 2.457188 0.000000 39 H 6.302142 4.959648 4.305822 0.000000 40 H 4.763133 4.300683 4.958827 2.472909 0.000000 41 H 8.210928 8.808446 10.092392 7.334070 5.433690 42 H 11.095615 12.250401 13.925616 11.576169 9.491735 43 H 9.731316 11.175122 13.144407 11.548649 9.238894 44 H 6.034511 7.109563 9.064492 8.308920 6.115119 45 H 4.830500 5.527245 7.346050 6.681087 4.607093 46 H 5.808963 6.878071 8.454565 6.377229 4.041250 47 H 5.372684 6.965339 8.864403 7.543124 5.155861 48 H 6.703278 8.112588 9.924789 8.087701 5.702733 41 42 43 44 45 41 H 0.000000 42 H 4.291289 0.000000 43 H 4.953930 2.522942 0.000000 44 H 4.477062 5.989581 4.533645 0.000000 45 H 4.567111 7.200579 6.087146 1.772236 0.000000 46 H 3.494829 6.393027 6.056471 4.767277 4.408128 47 H 4.896581 6.872468 5.984037 4.909723 4.823196 48 H 3.556774 5.130745 4.542090 4.415797 4.737551 46 47 48 46 H 0.000000 47 H 1.775401 0.000000 48 H 1.774650 1.771091 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2295883 0.0722157 0.0655256 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2351053736 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-53453.chk" B after Tr= -0.000023 -0.000004 0.000008 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40649283. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 3285. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 2251 835. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 3285. Iteration 1 A^-1*A deviation from orthogonality is 2.54D-15 for 3297 3014. Error on total polarization charges = 0.00935 SCF Done: E(RAPF) = -1794.20712089 A.U. after 4 cycles NFock= 4 Conv=0.30D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000099 0.000000223 0.000000064 2 9 0.000000248 0.000000800 0.000000468 3 9 -0.000000028 0.000000707 0.000000077 4 8 0.000000022 0.000000051 -0.000000247 5 7 0.000000229 0.000000031 0.000000357 6 7 0.000000527 -0.000000389 0.000000511 7 7 0.000000421 -0.000000189 0.000000670 8 7 -0.000000200 -0.000000025 -0.000000244 9 7 -0.000000509 -0.000001615 -0.000000929 10 6 0.000000478 -0.000000451 0.000000466 11 6 0.000000575 0.000000084 0.000000702 12 6 0.000000320 0.000000003 0.000000300 13 6 0.000000121 0.000000463 0.000000150 14 6 -0.000000046 0.000000309 0.000000015 15 6 -0.000000250 0.000000613 -0.000000167 16 6 0.000000012 0.000000163 -0.000000093 17 6 -0.000000112 -0.000000043 -0.000000259 18 6 -0.000000174 -0.000000322 -0.000000034 19 6 -0.000000182 -0.000001539 -0.000000568 20 6 -0.000000211 -0.000000531 -0.000000354 21 6 -0.000000217 -0.000000715 -0.000000501 22 6 -0.000000260 -0.000001022 -0.000000523 23 6 -0.000000426 -0.000001080 -0.000000607 24 6 -0.000000426 -0.000000867 -0.000000782 25 6 -0.000000304 -0.000000646 -0.000000474 26 6 0.000000131 0.000000514 0.000000225 27 6 0.000000074 0.000000480 0.000000079 28 6 -0.000000028 0.000000727 0.000000234 29 6 0.000000193 0.000000978 0.000000333 30 6 0.000000237 0.000000984 0.000000436 31 6 0.000000092 0.000000821 0.000000345 32 1 0.000000484 -0.000000629 0.000000496 33 1 0.000000533 0.000000283 0.000000736 34 1 -0.000000118 -0.000000125 0.000000088 35 1 0.000000017 0.000000641 0.000000133 36 1 -0.000000072 -0.000000218 -0.000000165 37 1 -0.000000107 -0.000000686 -0.000000269 38 1 -0.000000213 -0.000001204 -0.000000470 39 1 -0.000000401 -0.000000999 -0.000000704 40 1 -0.000000327 -0.000000476 -0.000000496 41 1 -0.000000073 0.000000329 -0.000000008 42 1 0.000000157 0.000001128 0.000000422 43 1 0.000000270 0.000001184 0.000000585 44 1 0.000000332 0.000000306 0.000000438 45 1 0.000000213 -0.000000001 0.000000361 46 1 -0.000000330 0.000000461 -0.000000342 47 1 -0.000000338 0.000000688 -0.000000294 48 1 -0.000000232 0.000000802 -0.000000160 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001615 RMS 0.000000500 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000211 RMS 0.000000041 Search for a local minimum. Step number 116 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 17 18 19 20 21 116 DE= -2.46D-11 DEPred=-1.13D-11 R= 2.17D+00 Trust test= 2.17D+00 RLast= 8.29D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 ITU= 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 0 -1 -1 0 ITU= -1 -1 0 0 -1 0 -1 0 0 -1 -1 0 0 0 -1 -1 0 -1 0 -1 ITU= 0 -1 -1 0 0 0 -1 -1 0 0 0 -1 0 -1 0 -1 0 -1 -1 0 ITU= -1 0 -1 0 0 -1 -1 0 0 0 -1 0 0 -1 0 0 0 0 0 0 Eigenvalues --- 0.00221 0.00267 0.00300 0.00395 0.00500 Eigenvalues --- 0.00815 0.00947 0.01267 0.01462 0.01639 Eigenvalues --- 0.01795 0.01929 0.02049 0.02068 0.02078 Eigenvalues --- 0.02129 0.02143 0.02154 0.02175 0.02186 Eigenvalues --- 0.02195 0.02202 0.02213 0.02229 0.02234 Eigenvalues --- 0.02255 0.02267 0.02291 0.02303 0.02412 Eigenvalues --- 0.02475 0.02500 0.03122 0.04582 0.04698 Eigenvalues --- 0.04895 0.05092 0.05499 0.05565 0.05583 Eigenvalues --- 0.05811 0.06096 0.06191 0.06631 0.07354 Eigenvalues --- 0.07422 0.08459 0.08626 0.09892 0.12590 Eigenvalues --- 0.15067 0.15509 0.15782 0.15944 0.15956 Eigenvalues --- 0.15994 0.16001 0.16002 0.16011 0.16019 Eigenvalues --- 0.16025 0.16116 0.16186 0.16964 0.18603 Eigenvalues --- 0.19148 0.19346 0.20722 0.21988 0.22058 Eigenvalues --- 0.22348 0.22821 0.23014 0.23390 0.23758 Eigenvalues --- 0.23982 0.24506 0.24678 0.24853 0.24976 Eigenvalues --- 0.25086 0.25175 0.25806 0.26428 0.26582 Eigenvalues --- 0.27209 0.28507 0.29406 0.30067 0.31065 Eigenvalues --- 0.32202 0.33593 0.34444 0.34500 0.34531 Eigenvalues --- 0.34670 0.34743 0.34814 0.35006 0.35354 Eigenvalues --- 0.35415 0.35439 0.35467 0.35496 0.35576 Eigenvalues --- 0.35686 0.35982 0.36118 0.36541 0.37115 Eigenvalues --- 0.39609 0.40908 0.41274 0.42181 0.42338 Eigenvalues --- 0.42879 0.44220 0.45329 0.45590 0.46563 Eigenvalues --- 0.46780 0.46860 0.47220 0.47301 0.47549 Eigenvalues --- 0.47933 0.48493 0.49167 0.51308 0.51498 Eigenvalues --- 0.52694 0.53772 0.54070 0.56189 0.59239 Eigenvalues --- 0.64975 0.67574 1.26675 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 116 115 114 113 112 111 110 109 108 107 RFO step: Lambda=-2.72486382D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.20943476D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002294 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28399 0.00000 0.00000 0.00000 0.00000 3.28399 R2 3.24078 -0.00000 0.00000 0.00000 0.00000 3.24078 R3 2.56039 0.00000 0.00000 0.00000 0.00000 2.56040 R4 2.54003 0.00000 0.00000 0.00000 0.00000 2.54003 R5 2.65202 0.00000 0.00000 0.00000 0.00000 2.65202 R6 1.84701 0.00000 0.00000 0.00000 0.00000 1.84701 R7 2.55187 0.00000 0.00000 0.00000 0.00000 2.55187 R8 2.54375 -0.00000 0.00000 -0.00000 -0.00000 2.54375 R9 2.73198 -0.00000 0.00000 -0.00000 -0.00000 2.73198 R10 2.49770 -0.00000 0.00000 -0.00000 -0.00000 2.49770 R11 2.56659 0.00000 0.00000 0.00000 0.00000 2.56659 R12 2.49786 -0.00000 0.00000 -0.00000 -0.00000 2.49785 R13 2.46561 -0.00000 0.00000 -0.00000 -0.00000 2.46561 R14 2.60519 0.00000 0.00000 -0.00000 -0.00000 2.60519 R15 2.19787 -0.00000 0.00000 -0.00000 -0.00000 2.19787 R16 2.04441 -0.00000 0.00000 -0.00000 -0.00000 2.04441 R17 2.04293 -0.00000 0.00000 0.00000 0.00000 2.04293 R18 2.93706 -0.00000 0.00000 -0.00000 -0.00000 2.93706 R19 2.06209 0.00000 0.00000 0.00000 0.00000 2.06209 R20 2.06233 0.00000 0.00000 0.00000 0.00000 2.06233 R21 2.95973 0.00000 0.00000 0.00000 0.00000 2.95973 R22 2.88182 0.00000 0.00000 -0.00000 -0.00000 2.88182 R23 2.89967 -0.00000 0.00000 -0.00000 -0.00000 2.89967 R24 2.84265 0.00000 0.00000 -0.00000 -0.00000 2.84265 R25 2.06638 0.00000 0.00000 0.00000 0.00000 2.06638 R26 2.06435 -0.00000 0.00000 -0.00000 -0.00000 2.06435 R27 2.06555 0.00000 0.00000 0.00000 0.00000 2.06555 R28 2.06492 0.00000 0.00000 0.00000 0.00000 2.06492 R29 2.59246 -0.00000 0.00000 -0.00000 -0.00000 2.59246 R30 2.04197 -0.00000 0.00000 0.00000 0.00000 2.04197 R31 2.77702 -0.00000 0.00000 -0.00000 -0.00000 2.77702 R32 2.70086 0.00000 0.00000 0.00000 0.00000 2.70086 R33 2.65142 -0.00000 0.00000 -0.00000 -0.00000 2.65142 R34 2.65026 -0.00000 0.00000 0.00000 0.00000 2.65026 R35 2.61765 0.00000 0.00000 0.00000 0.00000 2.61765 R36 2.05050 0.00000 0.00000 0.00000 0.00000 2.05050 R37 2.65080 0.00000 0.00000 -0.00000 -0.00000 2.65080 R38 2.04971 0.00000 0.00000 0.00000 0.00000 2.04971 R39 2.64891 0.00000 0.00000 0.00000 0.00000 2.64891 R40 2.61958 -0.00000 0.00000 -0.00000 -0.00000 2.61958 R41 2.04993 0.00000 0.00000 0.00000 0.00000 2.04993 R42 2.04882 0.00000 0.00000 0.00000 0.00000 2.04882 R43 2.63789 0.00000 0.00000 0.00000 0.00000 2.63789 R44 2.63943 0.00000 0.00000 0.00000 0.00000 2.63943 R45 2.62049 -0.00000 0.00000 -0.00000 -0.00000 2.62049 R46 2.04610 -0.00000 0.00000 -0.00000 -0.00000 2.04610 R47 2.61997 -0.00000 0.00000 -0.00000 -0.00000 2.61997 R48 2.62934 0.00000 0.00000 -0.00000 -0.00000 2.62934 R49 2.04877 -0.00000 0.00000 -0.00000 -0.00000 2.04877 R50 2.61846 0.00000 0.00000 0.00000 0.00000 2.61846 R51 2.04931 0.00000 0.00000 0.00000 0.00000 2.04931 A1 1.56409 -0.00000 0.00000 -0.00000 -0.00000 1.56409 A2 1.85758 -0.00000 0.00000 0.00000 0.00000 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0.00008 0.00000 0.00000 -0.00000 -0.00000 0.00008 D104 3.14111 -0.00000 0.00000 -0.00000 -0.00000 3.14111 D105 -0.01083 -0.00000 0.00000 0.00000 0.00000 -0.01083 D106 3.12856 -0.00000 0.00000 0.00000 0.00000 3.12856 D107 -3.13886 -0.00000 0.00000 0.00000 0.00000 -3.13885 D108 0.00054 -0.00000 0.00000 0.00000 0.00000 0.00054 D109 3.14109 -0.00000 0.00000 0.00000 0.00000 3.14109 D110 -0.00063 -0.00000 0.00000 0.00000 0.00000 -0.00063 D111 0.00006 0.00000 0.00000 -0.00000 -0.00000 0.00006 D112 3.14153 0.00000 0.00000 -0.00000 -0.00000 3.14153 D113 -3.14116 -0.00000 0.00000 0.00000 0.00000 -3.14116 D114 0.00016 0.00000 0.00000 0.00000 0.00000 0.00016 D115 0.00055 -0.00000 0.00000 0.00000 0.00000 0.00055 D116 -3.14131 0.00000 0.00000 0.00000 0.00000 -3.14131 D117 0.00006 0.00000 0.00000 0.00000 0.00000 0.00006 D118 -3.14080 0.00000 0.00000 0.00000 0.00000 -3.14080 D119 -3.14126 0.00000 0.00000 -0.00000 -0.00000 -3.14126 D120 0.00106 0.00000 0.00000 -0.00000 -0.00000 0.00106 D121 3.13882 0.00000 0.00000 -0.00000 -0.00000 3.13882 D122 -0.00061 -0.00000 0.00000 -0.00000 -0.00000 -0.00061 D123 -0.00349 0.00000 0.00000 -0.00000 -0.00000 -0.00349 D124 3.14026 -0.00000 0.00000 -0.00000 -0.00000 3.14026 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000133 0.000006 NO RMS Displacement 0.000023 0.000004 NO Predicted change in Energy=-1.156061D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965003 7.977806 6.696177 2 9 0 -2.000554 10.814032 2.790447 3 9 0 2.384594 9.355880 -0.047431 4 8 0 1.084289 8.430108 4.473324 5 7 0 1.112231 11.209734 5.093614 6 7 0 2.117112 10.937278 5.953581 7 7 0 2.694588 12.634684 4.573023 8 7 0 -0.488043 7.380427 6.491698 9 7 0 3.764719 4.202459 11.976113 10 6 0 3.038851 11.816506 5.600995 11 6 0 1.474408 12.219256 4.280182 12 6 0 -0.110569 10.438699 5.111384 13 6 0 -0.053996 9.196425 4.179093 14 6 0 -1.351649 8.342114 4.377330 15 6 0 -1.365901 7.116375 3.454368 16 6 0 -1.473549 7.894169 5.808170 17 6 0 -2.183209 7.277921 8.052647 18 6 0 -0.863213 7.031635 7.771602 19 6 0 2.980864 4.684898 11.265098 20 6 0 0.124511 6.436283 8.682369 21 6 0 -0.109834 6.366580 10.063976 22 6 0 0.820467 5.791118 10.913782 23 6 0 2.016710 5.277017 10.391876 24 6 0 2.266418 5.348568 9.014409 25 6 0 1.326437 5.923416 8.173220 26 6 0 0.067776 9.647530 2.727446 27 6 0 1.184459 9.289985 1.969985 28 6 0 1.297014 9.716451 0.655299 29 6 0 0.330567 10.498860 0.042114 30 6 0 -0.788110 10.862854 0.785098 31 6 0 -0.898398 10.436318 2.098822 32 1 0 3.991813 11.872398 6.110064 33 1 0 0.826363 12.616685 3.511548 34 1 0 0.907649 7.989445 5.327673 35 1 0 -2.211410 8.975225 4.141365 36 1 0 -2.733402 7.070024 8.959113 37 1 0 -1.019819 6.780989 10.485381 38 1 0 0.631581 5.744545 11.980855 39 1 0 3.191748 4.951487 8.610884 40 1 0 1.515247 5.972324 7.106717 41 1 0 1.959310 8.679504 2.416377 42 1 0 0.452554 10.813421 -0.988216 43 1 0 -1.576569 11.472909 0.358253 44 1 0 -0.940313 11.089421 4.830620 45 1 0 -0.256496 10.114573 6.143208 46 1 0 -0.483919 6.497374 3.634078 47 1 0 -2.259246 6.513438 3.636407 48 1 0 -1.368438 7.423866 2.405819 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.922303 0.000000 3 F 8.717427 5.423033 0.000000 4 O 4.641381 4.246342 4.794275 0.000000 5 N 5.444025 3.892376 5.611242 2.848133 0.000000 6 N 5.927716 5.193821 6.211644 3.089302 1.350393 7 N 7.630548 5.341976 5.674086 4.503495 2.192111 8 N 2.556170 5.270350 7.410443 2.765482 4.379395 9 N 9.349873 12.701485 13.154014 9.019399 10.173808 10 C 7.209806 5.856598 6.195761 4.069355 2.082660 11 C 6.598128 4.033525 5.268359 3.814071 1.346097 12 C 4.088442 3.016566 5.831956 2.422652 1.445700 13 C 4.036670 2.886880 4.882178 1.403391 2.499969 14 C 2.848277 3.008264 5.879265 2.439416 3.847988 15 C 3.715982 3.810018 5.598588 2.961012 5.058048 16 C 1.737811 4.232019 7.163096 2.934549 4.264952 17 C 1.714949 6.342569 9.528588 4.981528 5.922410 18 C 2.543481 6.357041 8.779957 4.077638 5.341395 19 C 8.189726 11.584495 12.253446 7.984472 9.173467 20 C 3.983259 7.641684 9.478472 4.755268 6.053147 21 C 4.700011 8.732632 10.835065 6.077784 7.046565 22 C 6.074502 9.958735 11.631948 6.965154 7.957442 23 C 6.765346 10.226371 11.213902 6.770573 8.005423 24 C 6.297210 9.317513 9.909059 5.613802 7.145491 25 C 4.981830 7.997577 8.971099 4.475642 6.121684 26 C 5.266551 2.375434 3.626658 2.358708 3.021609 27 C 6.424698 3.624940 2.348326 2.648797 3.667112 28 C 7.594727 4.078909 1.344125 4.034506 4.686435 29 C 7.841751 3.617567 2.352329 4.948075 5.160813 30 C 6.928436 2.343892 3.609727 4.798661 4.721751 31 C 5.608103 1.354903 4.068389 3.687029 3.689117 32 H 7.994290 6.931700 6.843301 4.793952 3.124786 33 H 6.784948 3.429432 5.072205 4.303367 2.136391 34 H 4.107356 4.782619 5.739360 0.977393 3.235258 35 H 2.844260 2.291429 6.230101 3.356930 4.116600 36 H 2.449200 7.253075 10.608339 6.045402 6.846033 37 H 4.424271 8.742956 11.364868 6.579642 7.295928 38 H 6.771314 10.820879 12.680476 7.986252 8.805305 39 H 7.122520 9.757404 9.747646 5.801861 7.474037 40 H 4.925763 7.377884 7.961535 3.627835 5.625430 41 H 6.561855 4.514052 2.590116 2.249198 3.779843 42 H 8.875263 4.505112 2.596590 5.992302 6.130325 43 H 7.369721 2.555279 4.509679 5.768241 5.451839 44 H 4.154735 2.315655 6.152687 3.361341 2.072818 45 H 3.493932 3.843434 6.773108 2.724635 2.043144 46 H 4.209977 4.652466 5.472927 2.626608 5.185005 47 H 3.464774 4.390635 6.573841 3.943764 5.962005 48 H 4.611187 3.469977 4.882250 3.361988 5.264101 6 7 8 9 10 6 N 0.000000 7 N 2.262876 0.000000 8 N 4.441575 6.435656 0.000000 9 N 9.183860 11.271794 7.633103 0.000000 10 C 1.321727 1.358182 5.736822 9.957044 0.000000 11 C 2.203814 1.321808 5.670650 11.346449 2.086681 12 C 2.433195 3.602927 3.376504 10.051519 3.472307 13 C 3.300468 4.419448 2.972270 10.015777 4.295618 14 C 4.609962 5.902244 2.478146 10.052634 5.731077 15 C 5.742538 6.941951 3.172654 10.365052 6.789777 16 C 4.708981 6.432063 1.304747 8.894475 5.982425 17 C 6.024096 8.037138 2.306655 7.760792 7.340249 18 C 5.238472 7.367701 1.378609 6.862937 6.544664 19 C 8.249275 10.395428 6.487260 1.163064 9.107429 20 C 5.628117 7.868430 2.462858 5.393499 6.850916 21 C 6.538036 8.792296 3.732572 4.832375 7.715835 22 C 7.264148 9.515879 4.877799 3.510128 8.333801 23 C 7.193546 9.404990 5.090138 2.592299 8.170816 24 C 6.373746 8.543812 4.252008 3.511433 7.354064 25 C 5.539926 7.737854 2.871016 4.834140 6.654113 26 C 4.033755 4.385133 4.429253 11.351389 4.667873 27 C 4.410494 4.499257 5.185515 11.517953 4.796490 28 C 5.498615 5.081128 6.535058 12.831776 5.648375 29 C 6.191073 5.538905 7.210539 13.923304 6.322353 30 C 5.929509 5.442145 6.691982 13.795939 6.224786 31 C 4.919698 4.885083 5.366957 12.576428 5.447208 32 H 2.100819 2.150900 6.355514 9.658678 1.081856 33 H 3.232641 2.148794 6.166632 12.291542 3.146614 34 H 3.247196 5.033974 1.916719 8.167366 4.388978 35 H 5.086244 6.135697 3.322264 10.948821 6.145619 36 H 6.893211 8.925598 3.350540 7.716916 8.192981 37 H 6.903064 9.111451 4.073281 5.635858 8.104718 38 H 8.093164 10.325018 5.836138 3.492077 9.130513 39 H 6.636701 8.693849 4.891990 3.494868 7.497419 40 H 5.132517 7.224783 2.524712 5.648324 6.224390 41 H 4.199317 4.564560 4.928020 10.709434 4.598695 42 H 7.139652 6.266665 8.283675 14.924780 7.149323 43 H 6.725910 6.112020 7.453351 14.709298 6.993319 44 H 3.260680 3.958118 4.089054 10.982970 4.117751 45 H 2.519289 4.186327 2.765974 9.227461 3.748317 46 H 5.644307 6.975034 2.990952 9.638832 6.676215 47 H 6.640193 7.930156 3.470089 10.544167 7.749321 48 H 6.089313 6.953961 4.179879 11.327722 6.994901 11 12 13 14 15 11 C 0.000000 12 C 2.524565 0.000000 13 C 3.388767 1.554223 0.000000 14 C 4.798777 2.544559 1.566221 0.000000 15 C 5.898195 3.919106 2.563772 1.534438 0.000000 16 C 5.452666 2.969488 2.522874 1.504266 2.481318 17 C 7.212935 4.789299 4.818570 3.915603 4.673142 18 C 6.675769 4.387632 4.271682 3.671104 4.347228 19 C 10.383882 8.973928 8.931726 8.921168 9.263582 20 C 7.392174 5.369035 5.284860 4.934025 5.478672 21 C 8.379492 6.411733 6.530159 6.146769 6.769550 22 C 9.260304 7.492307 7.597160 7.345126 7.885390 23 C 9.265073 7.684522 7.632055 7.544231 7.934375 24 C 8.381320 6.840548 6.600803 6.599562 6.872622 25 C 7.403731 5.641596 5.345207 5.237463 5.562319 26 C 3.317134 2.518118 1.524993 2.537912 2.998430 27 C 3.741886 3.586785 2.534302 3.622929 3.665011 28 C 4.408546 4.728596 3.809564 4.770507 4.656854 29 C 4.714802 5.088783 4.354173 5.125964 5.095359 30 C 4.378862 4.399514 3.851638 4.424460 4.636265 31 C 3.683396 3.113874 2.564737 3.127735 3.616363 32 H 3.131471 4.458968 5.220925 6.634596 7.640522 33 H 1.081069 2.860234 3.594277 4.874964 5.921376 34 H 4.394286 2.661276 1.923746 2.476278 3.072548 35 H 4.912052 2.737923 2.169052 1.093480 2.154570 36 H 8.130967 5.747368 5.877872 4.951786 5.672250 37 H 8.619768 6.563949 6.821760 6.313122 7.047510 38 H 10.096167 8.353173 8.558795 8.276119 8.864132 39 H 8.632769 7.298034 6.942271 7.075436 7.214469 40 H 6.856757 5.154914 4.629075 4.613518 4.790565 41 H 4.029733 3.826517 2.725396 3.862852 3.818091 42 H 5.547664 6.136989 5.438046 6.176697 6.058999 43 H 5.024641 5.080453 4.701003 5.099554 5.348803 44 H 2.722202 1.091211 2.189401 2.814669 4.226143 45 H 3.300997 1.091336 2.177555 2.731171 4.177299 46 H 6.082140 4.225620 2.786889 2.169896 1.092406 47 H 6.849158 4.711692 3.515118 2.171809 1.093040 48 H 5.881392 4.241643 2.830940 2.174930 1.092708 16 17 18 19 20 16 C 0.000000 17 C 2.433321 0.000000 18 C 2.229695 1.371871 0.000000 19 C 7.740754 6.611449 5.699879 0.000000 20 C 3.597256 2.535838 1.469538 4.230436 0.000000 21 C 4.722830 3.029005 2.502969 3.717952 1.403073 22 C 5.979348 4.406671 3.774514 2.452439 2.424829 23 C 6.327855 5.207200 4.270653 1.429236 2.801201 24 C 5.545034 4.944347 3.764555 2.452854 2.425106 25 C 4.161400 3.763885 2.486768 3.718974 1.402459 26 C 3.865336 6.248179 5.757878 10.295888 6.765829 27 C 4.872882 7.237980 6.553767 10.527727 7.370428 28 C 6.127708 8.531068 7.906743 11.862534 8.750321 29 C 6.579259 8.992338 8.555217 12.914395 9.549921 30 C 5.874877 8.222853 7.968383 12.735883 9.099138 31 C 4.533496 6.861067 6.616158 11.495570 7.771082 32 H 6.766656 7.938120 7.054429 8.902615 7.150114 33 H 5.732908 7.627680 7.224646 11.299233 8.088718 34 H 2.431061 4.181524 3.166408 7.104314 3.778836 35 H 2.119283 4.263773 4.332874 9.803785 5.702936 36 H 3.492117 1.080562 2.215685 6.607513 2.940388 37 H 4.829217 2.742009 2.729825 4.583341 2.163138 38 H 6.866913 5.070020 4.648529 2.674750 3.408171 39 H 6.187050 5.883374 4.634018 2.675892 3.408471 40 H 3.783201 4.034593 2.687245 4.593216 2.152228 41 H 4.889329 7.133893 6.273799 9.762188 6.903708 42 H 7.643479 10.059035 9.631591 13.931792 10.620130 43 H 6.520705 8.784625 8.671305 13.631088 9.876851 44 H 3.383723 5.143323 5.012079 9.889188 6.133638 45 H 2.554146 3.924891 3.538966 8.136070 4.485791 46 H 2.767143 4.797977 4.189082 8.574512 5.085190 47 H 2.690779 4.482565 4.395142 9.433941 5.581217 48 H 3.436310 5.707172 5.403770 10.242324 6.526814 21 22 23 24 25 21 C 0.000000 22 C 1.385203 0.000000 23 C 2.411816 1.402741 0.000000 24 C 2.790074 2.427806 1.401745 0.000000 25 C 2.415414 2.790016 2.411793 1.386223 0.000000 26 C 8.038709 9.080449 9.035664 7.927232 6.716376 27 C 8.702538 9.610726 9.366152 8.144280 7.059325 28 C 10.085834 10.994171 10.725085 9.481184 8.420636 29 C 10.849304 11.857318 11.714448 10.524975 9.383034 30 C 10.333156 11.441166 11.461186 10.366246 9.135300 31 C 8.979325 10.111177 10.192693 9.150224 7.887616 32 H 7.922812 8.373476 8.107651 7.346602 6.837487 33 H 9.103548 10.068837 10.130478 9.229342 8.171971 34 H 5.108965 6.003737 5.850935 4.734185 3.541327 35 H 6.804335 8.074432 8.403727 7.546531 6.171365 36 H 2.932348 4.252801 5.275532 5.288162 4.291226 37 H 1.085076 2.133079 3.389864 3.874911 3.403885 38 H 2.147336 1.084662 2.159171 3.410175 3.874649 39 H 3.874844 3.410468 2.158384 1.084778 2.148391 40 H 3.397309 3.874184 3.395172 2.143039 1.084191 41 H 8.253287 9.046858 8.671148 7.397531 6.413875 42 H 11.926508 12.923484 12.751660 11.541542 10.421503 43 H 11.064672 12.224881 12.327787 11.278525 10.014890 44 H 7.098093 8.256949 8.570624 7.793882 6.557342 45 H 5.425991 6.527671 6.827928 6.109311 4.918579 46 H 6.442098 7.429287 7.308231 6.150777 4.920429 47 H 6.779025 7.935147 8.090049 7.124707 5.812737 48 H 7.832579 8.935469 8.935619 7.822563 6.540383 26 27 28 29 30 26 C 0.000000 27 C 1.395911 0.000000 28 C 2.410304 1.386701 0.000000 29 C 2.829280 2.430473 1.386428 0.000000 30 C 2.445868 2.787276 2.383030 1.391386 0.000000 31 C 1.396727 2.380961 2.724299 2.396730 1.385629 32 H 5.638281 5.629418 6.454805 7.218819 7.226487 33 H 3.163251 3.683963 4.097685 4.094870 3.621598 34 H 3.196218 3.611384 4.996521 5.879398 5.636228 35 H 2.765113 4.043005 5.001110 5.058356 4.105296 36 H 7.302315 8.314190 9.602142 10.032830 9.218690 37 H 8.341791 9.146905 10.517374 11.167270 10.526671 38 H 10.058666 10.634535 12.020276 12.854091 12.391836 39 H 8.150268 8.182500 9.465000 10.601110 10.584256 40 H 5.897485 6.123913 7.462365 8.473583 8.317789 41 H 2.147496 1.082750 2.148322 3.405875 3.869937 42 H 3.913246 3.406977 2.148860 1.084163 2.164793 43 H 3.413056 3.871190 3.380956 2.164689 1.084449 44 H 2.742013 3.991974 4.931935 4.989357 4.054720 45 H 3.462761 4.491334 5.717432 6.141308 5.436164 46 H 3.324129 3.653952 4.733635 5.438519 5.221747 47 H 4.007963 4.727079 5.638553 5.958998 5.404778 48 H 2.666615 3.192120 3.927455 4.234301 3.845798 31 32 33 34 35 31 C 0.000000 32 H 6.485874 0.000000 33 H 3.118428 4.162490 0.000000 34 H 4.435591 5.020112 4.971546 0.000000 35 H 2.833862 7.123859 4.783823 3.479600 0.000000 36 H 7.858929 8.741189 8.550634 5.223977 5.207011 37 H 9.149347 8.377488 9.278906 5.637149 6.817705 38 H 11.045730 9.127318 10.908410 7.027135 8.943014 39 H 9.445614 7.402244 9.505448 5.022527 8.084627 40 H 7.129652 6.475922 7.585996 2.757345 5.630160 41 H 3.369531 5.288569 4.240798 3.171406 4.523045 42 H 3.390734 8.002085 4.862033 6.933426 6.065332 43 H 2.136356 8.015597 4.126205 6.557514 4.577487 44 H 2.809096 5.155182 2.682095 3.643058 2.561363 45 H 4.107629 4.597736 3.789299 2.556657 3.021122 46 H 4.247833 7.419809 6.259219 2.651603 3.062893 47 H 4.427761 8.597277 6.840044 3.881778 2.513497 48 H 3.064320 7.889433 5.745012 3.746689 2.475770 36 37 38 39 40 36 H 0.000000 37 H 2.312878 0.000000 38 H 4.712847 2.457190 0.000000 39 H 6.302132 4.959649 4.305822 0.000000 40 H 4.763122 4.300682 4.958828 2.472910 0.000000 41 H 8.210929 8.808428 10.092378 7.334094 5.433719 42 H 11.095615 12.250380 13.925600 11.576189 9.491757 43 H 9.731313 11.175098 13.144389 11.548667 9.238913 44 H 6.034498 7.109516 9.064458 8.308944 6.115151 45 H 4.830493 5.527197 7.346016 6.681113 4.607130 46 H 5.808967 6.878079 8.454571 6.377216 4.041232 47 H 5.372691 6.965358 8.864417 7.543106 5.155836 48 H 6.703282 8.112592 9.924792 8.087693 5.702723 41 42 43 44 45 41 H 0.000000 42 H 4.291289 0.000000 43 H 4.953930 2.522943 0.000000 44 H 4.477062 5.989583 4.533647 0.000000 45 H 4.567110 7.200579 6.087148 1.772236 0.000000 46 H 3.494833 6.393031 6.056473 4.767274 4.408127 47 H 4.896583 6.872470 5.984037 4.909720 4.823197 48 H 3.556774 5.130747 4.542092 4.415795 4.737552 46 47 48 46 H 0.000000 47 H 1.775401 0.000000 48 H 1.774650 1.771091 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2295883 0.0722156 0.0655256 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2349173920 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-53453.chk" B after Tr= 0.000024 0.000004 -0.000008 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40649283. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 2777. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 3109 757. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 2777. Iteration 1 A^-1*A deviation from orthogonality is 4.00D-15 for 3136 1504. Error on total polarization charges = 0.00935 SCF Done: E(RAPF) = -1794.20712089 A.U. after 3 cycles NFock= 3 Conv=0.89D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000024 0.000000248 -0.000000014 2 9 0.000000276 0.000000807 0.000000453 3 9 -0.000000008 0.000000688 0.000000082 4 8 -0.000000066 0.000000085 -0.000000013 5 7 0.000000546 -0.000000165 0.000000675 6 7 0.000000159 -0.000000205 0.000000216 7 7 0.000000783 -0.000000077 0.000000596 8 7 -0.000000195 -0.000000033 -0.000000214 9 7 -0.000000487 -0.000001635 -0.000000901 10 6 0.000000394 -0.000000519 0.000000634 11 6 0.000000262 -0.000000080 0.000000630 12 6 0.000000350 0.000000254 0.000000357 13 6 0.000000036 0.000000245 0.000000109 14 6 -0.000000042 0.000000423 0.000000016 15 6 -0.000000284 0.000000616 -0.000000211 16 6 -0.000000063 0.000000144 0.000000022 17 6 -0.000000124 -0.000000103 -0.000000115 18 6 -0.000000060 -0.000000233 -0.000000372 19 6 -0.000000266 -0.000001470 -0.000000641 20 6 -0.000000210 -0.000000539 -0.000000425 21 6 -0.000000185 -0.000000798 -0.000000335 22 6 -0.000000341 -0.000001010 -0.000000479 23 6 -0.000000342 -0.000001118 -0.000000682 24 6 -0.000000347 -0.000000897 -0.000000656 25 6 -0.000000316 -0.000000573 -0.000000512 26 6 0.000000097 0.000000529 0.000000154 27 6 -0.000000050 0.000000509 0.000000189 28 6 0.000000062 0.000000720 0.000000159 29 6 0.000000141 0.000000974 0.000000339 30 6 0.000000154 0.000001002 0.000000531 31 6 0.000000225 0.000000741 0.000000359 32 1 0.000000520 -0.000000615 0.000000509 33 1 0.000000532 0.000000314 0.000000677 34 1 -0.000000074 -0.000000051 -0.000000116 35 1 0.000000059 0.000000600 0.000000155 36 1 -0.000000170 -0.000000185 -0.000000164 37 1 -0.000000123 -0.000000741 -0.000000266 38 1 -0.000000229 -0.000001233 -0.000000498 39 1 -0.000000403 -0.000000956 -0.000000713 40 1 -0.000000297 -0.000000463 -0.000000457 41 1 -0.000000064 0.000000317 -0.000000012 42 1 0.000000161 0.000001144 0.000000389 43 1 0.000000289 0.000001189 0.000000563 44 1 0.000000359 0.000000276 0.000000542 45 1 0.000000256 -0.000000034 0.000000237 46 1 -0.000000333 0.000000447 -0.000000340 47 1 -0.000000321 0.000000687 -0.000000303 48 1 -0.000000237 0.000000773 -0.000000154 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001635 RMS 0.000000499 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000251 RMS 0.000000043 Search for a local minimum. Step number 117 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 18 19 20 21 117 DE= 2.73D-12 DEPred=-1.16D-11 R=-2.36D-01 Trust test=-2.36D-01 RLast= 8.41D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 0 ITU= -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 0 -1 -1 ITU= 0 -1 -1 0 0 -1 0 -1 0 0 -1 -1 0 0 0 -1 -1 0 -1 0 ITU= -1 0 -1 -1 0 0 0 -1 -1 0 0 0 -1 0 -1 0 -1 0 -1 -1 ITU= 0 -1 0 -1 0 0 -1 -1 0 0 0 -1 0 0 -1 0 0 0 0 0 Eigenvalues --- 0.00218 0.00251 0.00312 0.00390 0.00561 Eigenvalues --- 0.00803 0.00941 0.01261 0.01471 0.01640 Eigenvalues --- 0.01795 0.01929 0.02049 0.02068 0.02078 Eigenvalues --- 0.02129 0.02141 0.02154 0.02175 0.02186 Eigenvalues --- 0.02195 0.02202 0.02213 0.02229 0.02234 Eigenvalues --- 0.02255 0.02266 0.02294 0.02301 0.02415 Eigenvalues --- 0.02477 0.02496 0.03114 0.04577 0.04702 Eigenvalues --- 0.04886 0.05092 0.05499 0.05567 0.05580 Eigenvalues --- 0.05877 0.06074 0.06165 0.06636 0.07342 Eigenvalues --- 0.07392 0.08457 0.08616 0.09899 0.12612 Eigenvalues --- 0.15142 0.15514 0.15767 0.15942 0.15965 Eigenvalues --- 0.15994 0.16001 0.16002 0.16009 0.16018 Eigenvalues --- 0.16026 0.16120 0.16195 0.16975 0.18556 Eigenvalues --- 0.19072 0.19339 0.20788 0.22010 0.22081 Eigenvalues --- 0.22166 0.22808 0.23014 0.23398 0.23758 Eigenvalues --- 0.23985 0.24441 0.24677 0.24853 0.24974 Eigenvalues --- 0.25083 0.25176 0.25810 0.26423 0.26594 Eigenvalues --- 0.27233 0.28505 0.29406 0.30090 0.31102 Eigenvalues --- 0.32238 0.33577 0.34447 0.34500 0.34531 Eigenvalues --- 0.34642 0.34739 0.34816 0.35009 0.35355 Eigenvalues --- 0.35415 0.35441 0.35467 0.35496 0.35572 Eigenvalues --- 0.35686 0.35982 0.36125 0.36532 0.37094 Eigenvalues --- 0.39601 0.40904 0.41322 0.42174 0.42333 Eigenvalues --- 0.42898 0.44112 0.45337 0.45599 0.46575 Eigenvalues --- 0.46768 0.46837 0.47201 0.47332 0.47553 Eigenvalues --- 0.47927 0.48476 0.49225 0.51321 0.51353 Eigenvalues --- 0.52541 0.53707 0.54056 0.56206 0.59311 Eigenvalues --- 0.65196 0.67579 1.26673 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 117 116 115 114 113 112 111 110 109 108 RFO step: Lambda=-3.50197447D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.17705566D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002657 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28399 -0.00000 0.00000 -0.00000 -0.00000 3.28399 R2 3.24078 -0.00000 0.00000 -0.00000 -0.00000 3.24078 R3 2.56040 -0.00000 0.00000 -0.00000 -0.00000 2.56039 R4 2.54003 0.00000 0.00000 -0.00000 -0.00000 2.54003 R5 2.65202 -0.00000 0.00000 -0.00000 -0.00000 2.65202 R6 1.84701 -0.00000 0.00000 -0.00000 -0.00000 1.84701 R7 2.55187 -0.00000 0.00000 -0.00000 -0.00000 2.55187 R8 2.54375 -0.00000 0.00000 -0.00000 -0.00000 2.54375 R9 2.73198 -0.00000 0.00000 0.00000 0.00000 2.73198 R10 2.49770 -0.00000 0.00000 0.00000 0.00000 2.49770 R11 2.56659 0.00000 0.00000 0.00000 0.00000 2.56659 R12 2.49785 0.00000 0.00000 0.00000 0.00000 2.49786 R13 2.46561 -0.00000 0.00000 0.00000 0.00000 2.46561 R14 2.60519 -0.00000 0.00000 -0.00000 -0.00000 2.60519 R15 2.19787 -0.00000 0.00000 0.00000 0.00000 2.19787 R16 2.04441 0.00000 0.00000 0.00000 0.00000 2.04441 R17 2.04293 0.00000 0.00000 -0.00000 -0.00000 2.04293 R18 2.93706 0.00000 0.00000 0.00000 0.00000 2.93706 R19 2.06209 -0.00000 0.00000 -0.00000 -0.00000 2.06209 R20 2.06233 -0.00000 0.00000 -0.00000 -0.00000 2.06233 R21 2.95973 -0.00000 0.00000 -0.00000 -0.00000 2.95973 R22 2.88182 0.00000 0.00000 0.00000 0.00000 2.88182 R23 2.89967 0.00000 0.00000 0.00000 0.00000 2.89967 R24 2.84265 -0.00000 0.00000 0.00000 0.00000 2.84265 R25 2.06638 -0.00000 0.00000 -0.00000 -0.00000 2.06638 R26 2.06435 -0.00000 0.00000 0.00000 0.00000 2.06435 R27 2.06555 -0.00000 0.00000 -0.00000 -0.00000 2.06555 R28 2.06492 -0.00000 0.00000 -0.00000 -0.00000 2.06492 R29 2.59246 0.00000 0.00000 0.00000 0.00000 2.59246 R30 2.04197 0.00000 0.00000 -0.00000 -0.00000 2.04197 R31 2.77702 0.00000 0.00000 0.00000 0.00000 2.77702 R32 2.70086 0.00000 0.00000 -0.00000 -0.00000 2.70086 R33 2.65142 0.00000 0.00000 0.00000 0.00000 2.65142 R34 2.65026 0.00000 0.00000 -0.00000 -0.00000 2.65026 R35 2.61765 -0.00000 0.00000 -0.00000 -0.00000 2.61765 R36 2.05050 -0.00000 0.00000 -0.00000 -0.00000 2.05050 R37 2.65080 0.00000 0.00000 0.00000 0.00000 2.65080 R38 2.04971 0.00000 0.00000 -0.00000 -0.00000 2.04971 R39 2.64891 0.00000 0.00000 -0.00000 -0.00000 2.64891 R40 2.61958 0.00000 0.00000 0.00000 0.00000 2.61958 R41 2.04993 0.00000 0.00000 0.00000 0.00000 2.04993 R42 2.04882 -0.00000 0.00000 -0.00000 -0.00000 2.04882 R43 2.63789 -0.00000 0.00000 -0.00000 -0.00000 2.63789 R44 2.63943 -0.00000 0.00000 -0.00000 -0.00000 2.63943 R45 2.62049 0.00000 0.00000 0.00000 0.00000 2.62049 R46 2.04610 -0.00000 0.00000 0.00000 0.00000 2.04610 R47 2.61997 0.00000 0.00000 0.00000 0.00000 2.61997 R48 2.62934 0.00000 0.00000 0.00000 0.00000 2.62934 R49 2.04877 0.00000 0.00000 0.00000 0.00000 2.04877 R50 2.61846 -0.00000 0.00000 -0.00000 -0.00000 2.61846 R51 2.04931 0.00000 0.00000 -0.00000 -0.00000 2.04931 A1 1.56409 -0.00000 0.00000 0.00000 0.00000 1.56409 A2 1.85758 0.00000 0.00000 0.00000 0.00000 1.85758 A3 1.91338 0.00000 0.00000 0.00000 0.00000 1.91338 A4 2.11061 -0.00000 0.00000 -0.00000 -0.00000 2.11061 A5 2.25878 -0.00000 0.00000 0.00000 0.00000 2.25878 A6 1.78733 0.00000 0.00000 0.00000 0.00000 1.78734 A7 1.78476 -0.00000 0.00000 0.00000 0.00000 1.78476 A8 1.96107 0.00000 0.00000 0.00000 0.00000 1.96107 A9 2.01072 -0.00000 0.00000 -0.00000 -0.00000 2.01072 A10 2.12132 0.00000 0.00000 0.00000 0.00000 2.12132 A11 2.15113 -0.00000 0.00000 0.00000 0.00000 2.15113 A12 1.92858 -0.00000 0.00000 -0.00000 -0.00000 1.92858 A13 2.14607 0.00000 0.00000 0.00000 0.00000 2.14607 A14 2.20848 -0.00000 0.00000 0.00000 0.00000 2.20848 A15 1.96939 -0.00000 0.00000 -0.00000 -0.00000 1.96939 A16 1.89858 0.00000 0.00000 0.00000 0.00000 1.89858 A17 1.85784 -0.00000 0.00000 -0.00000 -0.00000 1.85784 A18 1.92835 0.00000 0.00000 0.00000 0.00000 1.92835 A19 1.91199 0.00000 0.00000 -0.00000 -0.00000 1.91199 A20 1.89515 -0.00000 0.00000 0.00000 0.00000 1.89515 A21 1.91794 -0.00000 0.00000 -0.00000 -0.00000 1.91794 A22 1.92584 -0.00000 0.00000 0.00000 0.00000 1.92584 A23 1.87165 0.00000 0.00000 0.00000 0.00000 1.87165 A24 1.90699 0.00000 0.00000 0.00000 0.00000 1.90700 A25 1.91502 -0.00000 0.00000 0.00000 0.00000 1.91502 A26 1.92623 -0.00000 0.00000 -0.00000 -0.00000 1.92623 A27 1.94689 -0.00000 0.00000 0.00000 0.00000 1.94689 A28 1.92833 0.00000 0.00000 0.00000 0.00000 1.92833 A29 1.88421 0.00000 0.00000 -0.00000 -0.00000 1.88421 A30 1.91082 -0.00000 0.00000 -0.00000 -0.00000 1.91082 A31 1.90224 0.00000 0.00000 -0.00000 -0.00000 1.90224 A32 1.89015 0.00000 0.00000 -0.00000 -0.00000 1.89015 A33 1.92431 -0.00000 0.00000 -0.00000 -0.00000 1.92431 A34 1.92629 0.00000 0.00000 -0.00000 -0.00000 1.92629 A35 1.93095 0.00000 0.00000 0.00000 0.00000 1.93096 A36 1.89643 -0.00000 0.00000 -0.00000 -0.00000 1.89643 A37 1.89567 -0.00000 0.00000 0.00000 0.00000 1.89567 A38 1.88930 -0.00000 0.00000 -0.00000 -0.00000 1.88930 A39 1.98177 0.00000 0.00000 0.00000 0.00000 1.98177 A40 2.14274 0.00000 0.00000 -0.00000 -0.00000 2.14274 A41 2.15838 -0.00000 0.00000 0.00000 0.00000 2.15838 A42 1.92822 -0.00000 0.00000 0.00000 0.00000 1.92822 A43 2.10590 -0.00000 0.00000 -0.00000 -0.00000 2.10590 A44 2.24879 0.00000 0.00000 0.00000 0.00000 2.24880 A45 1.98955 0.00000 0.00000 -0.00000 -0.00000 1.98955 A46 2.08860 0.00000 0.00000 0.00000 0.00000 2.08861 A47 2.20493 -0.00000 0.00000 0.00000 0.00000 2.20493 A48 2.11548 0.00000 0.00000 0.00000 0.00000 2.11548 A49 2.09345 0.00000 0.00000 0.00000 0.00000 2.09345 A50 2.07426 -0.00000 0.00000 -0.00000 -0.00000 2.07426 A51 2.10897 0.00000 0.00000 0.00000 0.00000 2.10897 A52 2.09847 0.00000 0.00000 0.00000 0.00000 2.09847 A53 2.07560 -0.00000 0.00000 -0.00000 -0.00000 2.07560 A54 2.09063 -0.00000 0.00000 0.00000 0.00000 2.09063 A55 2.09951 0.00000 0.00000 -0.00000 -0.00000 2.09951 A56 2.09301 -0.00000 0.00000 -0.00000 -0.00000 2.09301 A57 2.09417 0.00000 0.00000 -0.00000 -0.00000 2.09417 A58 2.09597 0.00000 0.00000 0.00000 0.00000 2.09597 A59 2.09304 -0.00000 0.00000 -0.00000 -0.00000 2.09304 A60 2.09057 0.00000 0.00000 0.00000 0.00000 2.09057 A61 2.09303 -0.00000 0.00000 0.00000 0.00000 2.09303 A62 2.09958 0.00000 0.00000 -0.00000 -0.00000 2.09958 A63 2.10886 0.00000 0.00000 0.00000 0.00000 2.10886 A64 2.08274 0.00000 0.00000 0.00000 0.00000 2.08274 A65 2.09156 -0.00000 0.00000 -0.00000 -0.00000 2.09156 A66 2.09976 -0.00000 0.00000 0.00000 0.00000 2.09976 A67 2.14152 0.00000 0.00000 -0.00000 -0.00000 2.14152 A68 2.04182 0.00000 0.00000 0.00000 0.00000 2.04182 A69 2.09510 0.00000 0.00000 0.00000 0.00000 2.09510 A70 2.08655 -0.00000 0.00000 -0.00000 -0.00000 2.08655 A71 2.10154 0.00000 0.00000 -0.00000 -0.00000 2.10154 A72 2.07013 0.00000 0.00000 -0.00000 -0.00000 2.07013 A73 2.07623 0.00000 0.00000 0.00000 0.00000 2.07623 A74 2.13682 -0.00000 0.00000 -0.00000 -0.00000 2.13682 A75 2.06226 -0.00000 0.00000 0.00000 0.00000 2.06226 A76 2.10090 0.00000 0.00000 0.00000 0.00000 2.10090 A77 2.12003 0.00000 0.00000 -0.00000 -0.00000 2.12003 A78 2.08259 -0.00000 0.00000 -0.00000 -0.00000 2.08259 A79 2.11945 -0.00000 0.00000 -0.00000 -0.00000 2.11945 A80 2.08114 0.00000 0.00000 0.00000 0.00000 2.08114 A81 2.08334 -0.00000 0.00000 -0.00000 -0.00000 2.08334 A82 2.05206 -0.00000 0.00000 0.00000 0.00000 2.05206 A83 2.14778 0.00000 0.00000 0.00000 0.00000 2.14778 A84 3.14103 0.00000 0.00000 -0.00000 -0.00000 3.14103 A85 3.14245 0.00000 0.00000 0.00000 0.00000 3.14245 D1 0.00082 -0.00000 0.00000 -0.00000 -0.00000 0.00082 D2 3.11686 -0.00000 0.00000 -0.00000 -0.00000 3.11686 D3 0.00676 0.00000 0.00000 0.00000 0.00000 0.00676 D4 -3.11186 0.00000 0.00000 -0.00000 -0.00000 -3.11186 D5 1.27052 0.00000 0.00000 0.00000 0.00000 1.27053 D6 -0.83348 -0.00000 0.00000 0.00000 0.00000 -0.83348 D7 -2.93207 0.00000 0.00000 0.00000 0.00000 -2.93206 D8 0.00187 -0.00000 0.00000 0.00000 0.00000 0.00187 D9 3.11518 -0.00000 0.00000 -0.00000 -0.00000 3.11518 D10 -0.00285 0.00000 0.00000 -0.00000 -0.00000 -0.00285 D11 -3.13384 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0.00000 0.01275 D103 0.00008 -0.00000 0.00000 0.00000 0.00000 0.00008 D104 3.14111 0.00000 0.00000 0.00000 0.00000 3.14111 D105 -0.01083 0.00000 0.00000 -0.00000 -0.00000 -0.01083 D106 3.12856 0.00000 0.00000 -0.00000 -0.00000 3.12856 D107 -3.13885 0.00000 0.00000 -0.00000 -0.00000 -3.13886 D108 0.00054 -0.00000 0.00000 -0.00000 -0.00000 0.00054 D109 3.14109 0.00000 0.00000 0.00000 0.00000 3.14109 D110 -0.00063 0.00000 0.00000 -0.00000 -0.00000 -0.00063 D111 0.00006 -0.00000 0.00000 0.00000 0.00000 0.00006 D112 3.14153 -0.00000 0.00000 0.00000 0.00000 3.14153 D113 -3.14116 -0.00000 0.00000 -0.00000 -0.00000 -3.14116 D114 0.00016 -0.00000 0.00000 -0.00000 -0.00000 0.00016 D115 0.00055 -0.00000 0.00000 0.00000 0.00000 0.00055 D116 -3.14131 -0.00000 0.00000 -0.00000 -0.00000 -3.14131 D117 0.00006 -0.00000 0.00000 -0.00000 -0.00000 0.00006 D118 -3.14080 0.00000 0.00000 -0.00000 -0.00000 -3.14080 D119 -3.14126 -0.00000 0.00000 0.00000 0.00000 -3.14126 D120 0.00106 -0.00000 0.00000 0.00000 0.00000 0.00106 D121 3.13882 0.00000 0.00000 0.00000 0.00000 3.13882 D122 -0.00061 0.00000 0.00000 0.00000 0.00000 -0.00061 D123 -0.00349 -0.00000 0.00000 0.00000 0.00000 -0.00349 D124 3.14026 0.00000 0.00000 0.00000 0.00000 3.14026 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000153 0.000006 NO RMS Displacement 0.000027 0.000004 NO Predicted change in Energy=-1.596011D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965005 7.977807 6.696180 2 9 0 -2.000556 10.814039 2.790447 3 9 0 2.384583 9.355865 -0.047437 4 8 0 1.084285 8.430113 4.473324 5 7 0 1.112238 11.209731 5.093613 6 7 0 2.117102 10.937284 5.953602 7 7 0 2.694618 12.634654 4.573017 8 7 0 -0.488043 7.380435 6.491701 9 7 0 3.764726 4.202468 11.976112 10 6 0 3.038856 11.816495 5.601013 11 6 0 1.474438 12.219232 4.280166 12 6 0 -0.110568 10.438706 5.111380 13 6 0 -0.054000 9.196430 4.179093 14 6 0 -1.351653 8.342122 4.377334 15 6 0 -1.365910 7.116382 3.454372 16 6 0 -1.473551 7.894176 5.808174 17 6 0 -2.183210 7.277920 8.052648 18 6 0 -0.863214 7.031638 7.771604 19 6 0 2.980870 4.684905 11.265097 20 6 0 0.124512 6.436285 8.682370 21 6 0 -0.109852 6.366540 10.063971 22 6 0 0.820451 5.791079 10.913777 23 6 0 2.016714 5.277022 10.391876 24 6 0 2.266441 5.348615 9.014414 25 6 0 1.326457 5.923461 8.173226 26 6 0 0.067771 9.647530 2.727443 27 6 0 1.184451 9.289979 1.969981 28 6 0 1.297005 9.716442 0.655295 29 6 0 0.330559 10.498853 0.042110 30 6 0 -0.788115 10.862853 0.785095 31 6 0 -0.898402 10.436320 2.098820 32 1 0 3.991811 11.872388 6.110095 33 1 0 0.826410 12.616651 3.511512 34 1 0 0.907645 7.989451 5.327673 35 1 0 -2.211413 8.975234 4.141371 36 1 0 -2.733404 7.070022 8.959113 37 1 0 -1.019855 6.780913 10.485374 38 1 0 0.631549 5.744474 11.980846 39 1 0 3.191787 4.951568 8.610892 40 1 0 1.515283 5.972400 7.106727 41 1 0 1.959301 8.679497 2.416373 42 1 0 0.452545 10.813411 -0.988221 43 1 0 -1.576572 11.472909 0.358250 44 1 0 -0.940307 11.089433 4.830615 45 1 0 -0.256499 10.114583 6.143204 46 1 0 -0.483929 6.497378 3.634080 47 1 0 -2.259256 6.513447 3.636414 48 1 0 -1.368450 7.423871 2.405823 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.922309 0.000000 3 F 8.717426 5.423033 0.000000 4 O 4.641381 4.246342 4.794275 0.000000 5 N 5.444030 3.892382 5.611246 2.848125 0.000000 6 N 5.927709 5.193828 6.211674 3.089310 1.350393 7 N 7.630555 5.341989 5.674080 4.503474 2.192111 8 N 2.556170 5.270352 7.410441 2.765481 4.379390 9 N 9.349874 12.701487 13.154012 9.019400 10.173800 10 C 7.209803 5.856609 6.195786 4.069350 2.082660 11 C 6.598141 4.033536 5.268337 3.814046 1.346097 12 C 4.088450 3.016564 5.831957 2.422650 1.445700 13 C 4.036672 2.886880 4.882178 1.403391 2.499968 14 C 2.848276 3.008265 5.879263 2.439416 3.847987 15 C 3.715976 3.810018 5.598584 2.961015 5.058047 16 C 1.737810 4.232022 7.163094 2.934549 4.264951 17 C 1.714949 6.342575 9.528587 4.981529 5.922415 18 C 2.543481 6.357046 8.779955 4.077638 5.341395 19 C 8.189727 11.584498 12.253443 7.984473 9.173459 20 C 3.983259 7.641688 9.478470 4.755269 6.053145 21 C 4.700010 8.732649 10.835075 6.077798 7.046592 22 C 6.074502 9.958749 11.631957 6.965166 7.957464 23 C 6.765348 10.226374 11.213900 6.770573 8.005417 24 C 6.297212 9.317504 9.909044 5.613788 7.145456 25 C 4.981832 7.997567 8.971083 4.475626 6.121647 26 C 5.266552 2.375434 3.626658 2.358708 3.021613 27 C 6.424697 3.624939 2.348326 2.648797 3.667116 28 C 7.594727 4.078909 1.344125 4.034506 4.686441 29 C 7.841752 3.617567 2.352329 4.948075 5.160819 30 C 6.928439 2.343892 3.609727 4.798660 4.721758 31 C 5.608106 1.354903 4.068389 3.687029 3.689123 32 H 7.994282 6.931712 6.843338 4.793952 3.124786 33 H 6.784970 3.429443 5.072154 4.303334 2.136391 34 H 4.107355 4.782619 5.739359 0.977393 3.235251 35 H 2.844260 2.291431 6.230102 3.356930 4.116600 36 H 2.449199 7.253080 10.608337 6.045403 6.846038 37 H 4.424269 8.742985 11.364889 6.579667 7.295981 38 H 6.771312 10.820901 12.680492 7.986270 8.805343 39 H 7.122523 9.757386 9.747620 5.801837 7.473981 40 H 4.925768 7.377863 7.961506 3.627799 5.625363 41 H 6.561852 4.514052 2.590116 2.249198 3.779844 42 H 8.875264 4.505112 2.596591 5.992302 6.130332 43 H 7.369725 2.555280 4.509679 5.768241 5.451847 44 H 4.154751 2.315654 6.152686 3.361341 2.072820 45 H 3.493937 3.843430 6.773109 2.724635 2.043142 46 H 4.209972 4.652465 5.472922 2.626612 5.185003 47 H 3.464766 4.390635 6.573838 3.943767 5.962004 48 H 4.611182 3.469975 4.882247 3.361993 5.264101 6 7 8 9 10 6 N 0.000000 7 N 2.262875 0.000000 8 N 4.441566 6.435643 0.000000 9 N 9.183846 11.271766 7.633104 0.000000 10 C 1.321727 1.358182 5.736809 9.957017 0.000000 11 C 2.203814 1.321808 5.670642 11.346432 2.086681 12 C 2.433194 3.602928 3.376507 10.051523 3.472307 13 C 3.300476 4.419442 2.972270 10.015779 4.295621 14 C 4.609962 5.902240 2.478147 10.052636 5.731076 15 C 5.742544 6.941944 3.172655 10.365056 6.789779 16 C 4.708975 6.432059 1.304747 8.894476 5.982418 17 C 6.024087 8.037141 2.306654 7.760794 7.340242 18 C 5.238462 7.367694 1.378609 6.862938 6.544652 19 C 8.249262 10.395403 6.487261 1.163064 9.107403 20 C 5.628106 7.868418 2.462859 5.393499 6.850899 21 C 6.538055 8.792320 3.732576 4.832375 7.715852 22 C 7.264163 9.515895 4.877803 3.510128 8.333812 23 C 7.193533 9.404968 5.090139 2.592299 8.170793 24 C 6.373703 8.543752 4.252006 3.511434 7.354006 25 C 5.539880 7.737796 2.871012 4.834140 6.654055 26 C 4.033773 4.385132 4.429253 11.351390 4.667886 27 C 4.410519 4.499250 5.185513 11.517953 4.796508 28 C 5.498643 5.081125 6.535057 12.831775 5.648398 29 C 6.191098 5.538911 7.210539 13.923303 6.322377 30 C 5.929527 5.442156 6.691983 13.795940 6.224806 31 C 4.919713 4.885091 5.366957 12.576429 5.447223 32 H 2.100819 2.150900 6.355498 9.658643 1.081856 33 H 3.232641 2.148794 6.166626 12.291527 3.146614 34 H 3.247198 5.033954 1.916718 8.167368 4.388969 35 H 5.086243 6.135700 3.322264 10.948822 6.145620 36 H 6.893201 8.925603 3.350541 7.716919 8.192974 37 H 6.903107 9.111507 4.073288 5.635857 8.104765 38 H 8.093196 10.325055 5.836143 3.492077 9.130544 39 H 6.636636 8.693758 4.891986 3.494869 7.497332 40 H 5.132441 7.224690 2.524705 5.648324 6.224299 41 H 4.199344 4.564546 4.928017 10.709433 4.598709 42 H 7.139678 6.266673 8.283675 14.924779 7.149349 43 H 6.725927 6.112035 7.453353 14.709300 6.993339 44 H 3.260675 3.958124 4.089061 10.982976 4.117751 45 H 2.519279 4.186327 2.765977 9.227468 3.748312 46 H 5.644316 6.975021 2.990953 9.638837 6.676215 47 H 6.640196 7.930150 3.470090 10.544171 7.749320 48 H 6.089325 6.953956 4.179881 11.327726 6.994907 11 12 13 14 15 11 C 0.000000 12 C 2.524566 0.000000 13 C 3.388756 1.554224 0.000000 14 C 4.798772 2.544560 1.566220 0.000000 15 C 5.898185 3.919107 2.563772 1.534438 0.000000 16 C 5.452665 2.969491 2.522875 1.504267 2.481317 17 C 7.212945 4.789308 4.818573 3.915603 4.673138 18 C 6.675768 4.387640 4.271684 3.671105 4.347226 19 C 10.383867 8.973932 8.931727 8.921170 9.263585 20 C 7.392170 5.369041 5.284862 4.934026 5.478673 21 C 8.379522 6.411763 6.530176 6.146775 6.769546 22 C 9.260326 7.492332 7.597173 7.345130 7.885387 23 C 9.265060 7.684527 7.632057 7.544233 7.934378 24 C 8.381273 6.840531 6.600792 6.599560 6.872630 25 C 7.403685 5.641576 5.345193 5.237461 5.562328 26 C 3.317124 2.518118 1.524993 2.537911 2.998429 27 C 3.741866 3.586786 2.534302 3.622928 3.665008 28 C 4.408529 4.728597 3.809564 4.770506 4.656851 29 C 4.714794 5.088783 4.354173 5.125963 5.095356 30 C 4.378862 4.399513 3.851638 4.424460 4.636263 31 C 3.683397 3.113873 2.564737 3.127736 3.616362 32 H 3.131471 4.458967 5.220930 6.634595 7.640526 33 H 1.081069 2.860236 3.594259 4.874957 5.921359 34 H 4.394266 2.661277 1.923745 2.476277 3.072549 35 H 4.912055 2.737923 2.169051 1.093480 2.154570 36 H 8.130980 5.747378 5.877875 4.951785 5.672245 37 H 8.619827 6.563998 6.821788 6.313131 7.047503 38 H 10.096209 8.353210 8.558816 8.276126 8.864126 39 H 8.632695 7.298002 6.942250 7.075431 7.214481 40 H 6.856677 5.154871 4.629045 4.613512 4.790581 41 H 4.029707 3.826518 2.725396 3.862850 3.818088 42 H 5.547657 6.136989 5.438046 6.176697 6.058996 43 H 5.024648 5.080452 4.701002 5.099555 5.348802 44 H 2.722211 1.091211 2.189403 2.814674 4.226147 45 H 3.301000 1.091335 2.177555 2.731168 4.177298 46 H 6.082124 4.225622 2.786890 2.169896 1.092406 47 H 6.849151 4.711693 3.515118 2.171809 1.093040 48 H 5.881382 4.241643 2.830941 2.174930 1.092708 16 17 18 19 20 16 C 0.000000 17 C 2.433321 0.000000 18 C 2.229695 1.371871 0.000000 19 C 7.740756 6.611451 5.699880 0.000000 20 C 3.597256 2.535839 1.469538 4.230437 0.000000 21 C 4.722833 3.029001 2.502970 3.717952 1.403073 22 C 5.979351 4.406669 3.774515 2.452439 2.424829 23 C 6.327856 5.207201 4.270654 1.429236 2.801202 24 C 5.545033 4.944351 3.764556 2.452855 2.425106 25 C 4.161398 3.763890 2.486768 3.718974 1.402459 26 C 3.865336 6.248181 5.757879 10.295889 6.765830 27 C 4.872880 7.237980 6.553767 10.527726 7.370427 28 C 6.127708 8.531068 7.906742 11.862532 8.750320 29 C 6.579259 8.992339 8.555218 12.914395 9.549922 30 C 5.874878 8.222856 7.968385 12.735884 9.099140 31 C 4.533498 6.861071 6.616160 11.495572 7.771085 32 H 6.766646 7.938106 7.054412 8.902581 7.150091 33 H 5.732909 7.627698 7.224651 11.299220 8.088718 34 H 2.431060 4.181524 3.166408 7.104315 3.778837 35 H 2.119283 4.263773 4.332874 9.803786 5.702936 36 H 3.492116 1.080562 2.215686 6.607517 2.940390 37 H 4.829223 2.742001 2.729826 4.583341 2.163138 38 H 6.866916 5.070016 4.648529 2.674750 3.408171 39 H 6.187047 5.883379 4.634019 2.675892 3.408471 40 H 3.783199 4.034600 2.687246 4.593216 2.152228 41 H 4.889327 7.133892 6.273797 9.762187 6.903707 42 H 7.643479 10.059036 9.631592 13.931792 10.620130 43 H 6.520707 8.784629 8.671308 13.631090 9.876854 44 H 3.383732 5.143339 5.012092 9.889195 6.133648 45 H 2.554147 3.924901 3.538974 8.136077 4.485800 46 H 2.767143 4.797973 4.189080 8.574516 5.085190 47 H 2.690778 4.482557 4.395139 9.433943 5.581216 48 H 3.436310 5.707168 5.403769 10.242327 6.526814 21 22 23 24 25 21 C 0.000000 22 C 1.385203 0.000000 23 C 2.411816 1.402741 0.000000 24 C 2.790073 2.427806 1.401745 0.000000 25 C 2.415414 2.790016 2.411793 1.386223 0.000000 26 C 8.038724 9.080462 9.035665 7.927220 6.716363 27 C 8.702551 9.610737 9.366151 8.144267 7.059310 28 C 10.085846 10.994181 10.725085 9.481170 8.420621 29 C 10.849317 11.857330 11.714448 10.524962 9.383021 30 C 10.333171 11.441179 11.461187 10.366235 9.135288 31 C 8.979341 10.111191 10.192695 9.150214 7.887605 32 H 7.922823 8.373481 8.107620 7.346535 6.837423 33 H 9.103582 10.068862 10.130468 9.229299 8.171929 34 H 5.108978 6.003748 5.850936 4.734173 3.541312 35 H 6.804340 8.074436 8.403728 7.546528 6.171362 36 H 2.932341 4.252798 5.275536 5.288171 4.291235 37 H 1.085076 2.133078 3.389864 3.874911 3.403885 38 H 2.147335 1.084662 2.159171 3.410175 3.874649 39 H 3.874843 3.410468 2.158384 1.084778 2.148391 40 H 3.397309 3.874183 3.395171 2.143039 1.084191 41 H 8.253298 9.046867 8.671146 7.397516 6.413858 42 H 11.926521 12.923495 12.751660 11.541530 10.421490 43 H 11.064687 12.224895 12.327789 11.278515 10.014879 44 H 7.098126 8.256978 8.570632 7.793869 6.557328 45 H 5.426025 6.527700 6.827935 6.109297 4.918561 46 H 6.442092 7.429283 7.308234 6.150787 4.920440 47 H 6.779012 7.935138 8.090051 7.124721 5.812752 48 H 7.832577 8.935467 8.935622 7.822570 6.540390 26 27 28 29 30 26 C 0.000000 27 C 1.395910 0.000000 28 C 2.410304 1.386701 0.000000 29 C 2.829280 2.430473 1.386428 0.000000 30 C 2.445868 2.787276 2.383031 1.391386 0.000000 31 C 1.396727 2.380961 2.724299 2.396730 1.385629 32 H 5.638299 5.629445 6.454838 7.218851 7.226513 33 H 3.163222 3.683918 4.097639 4.094836 3.621581 34 H 3.196218 3.611383 4.996521 5.879397 5.636227 35 H 2.765113 4.043005 5.001111 5.058357 4.105298 36 H 7.302317 8.314190 9.602142 10.032831 9.218692 37 H 8.341817 9.146928 10.517397 11.167295 10.526698 38 H 10.058685 10.634553 12.020294 12.854110 12.391856 39 H 8.150246 8.182476 9.464975 10.601087 10.584235 40 H 5.897457 6.123882 7.462337 8.473557 8.317765 41 H 2.147496 1.082750 2.148322 3.405875 3.869937 42 H 3.913246 3.406977 2.148860 1.084163 2.164793 43 H 3.413056 3.871190 3.380956 2.164689 1.084449 44 H 2.742013 3.991974 4.931934 4.989355 4.054717 45 H 3.462761 4.491335 5.717433 6.141307 5.436163 46 H 3.324126 3.653948 4.733631 5.438515 5.221744 47 H 4.007962 4.727076 5.638550 5.958996 5.404777 48 H 2.666613 3.192118 3.927452 4.234299 3.845795 31 32 33 34 35 31 C 0.000000 32 H 6.485893 0.000000 33 H 3.118416 4.162491 0.000000 34 H 4.435591 5.020106 4.971521 0.000000 35 H 2.833864 7.123859 4.783828 3.479598 0.000000 36 H 7.858932 8.741174 8.550657 5.223977 5.207010 37 H 9.149374 8.377528 9.278971 5.637171 6.817715 38 H 11.045751 9.127343 10.908456 7.027151 8.943021 39 H 9.445594 7.402146 9.505377 5.022506 8.084621 40 H 7.129628 6.475825 7.585920 2.757309 5.630152 41 H 3.369531 5.288595 4.240749 3.171405 4.523045 42 H 3.390734 8.002120 4.862000 6.933425 6.065334 43 H 2.136356 8.015622 4.126200 6.557513 4.577489 44 H 2.809095 5.155180 2.682111 3.643060 2.561368 45 H 4.107627 4.597728 3.789306 2.556659 3.021116 46 H 4.247832 7.419813 6.259194 2.651606 3.062893 47 H 4.427760 8.597278 6.840032 3.881778 2.513497 48 H 3.064318 7.889444 5.744991 3.746691 2.475770 36 37 38 39 40 36 H 0.000000 37 H 2.312858 0.000000 38 H 4.712840 2.457188 0.000000 39 H 6.302143 4.959648 4.305822 0.000000 40 H 4.763135 4.300683 4.958827 2.472909 0.000000 41 H 8.210928 8.808449 10.092394 7.334067 5.433686 42 H 11.095615 12.250404 13.925619 11.576167 9.491732 43 H 9.731316 11.175125 13.144410 11.548647 9.238891 44 H 6.034514 7.109570 9.064498 8.308917 6.115116 45 H 4.830502 5.527252 7.346056 6.681084 4.607088 46 H 5.808961 6.878070 8.454564 6.377232 4.041253 47 H 5.372682 6.965336 8.864401 7.543128 5.155865 48 H 6.703277 8.112587 9.924789 8.087703 5.702735 41 42 43 44 45 41 H 0.000000 42 H 4.291289 0.000000 43 H 4.953930 2.522942 0.000000 44 H 4.477062 5.989580 4.533645 0.000000 45 H 4.567112 7.200578 6.087146 1.772236 0.000000 46 H 3.494828 6.393027 6.056471 4.767278 4.408128 47 H 4.896580 6.872468 5.984036 4.909724 4.823195 48 H 3.556773 5.130744 4.542090 4.415797 4.737550 46 47 48 46 H 0.000000 47 H 1.775401 0.000000 48 H 1.774650 1.771091 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2295883 0.0722157 0.0655256 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2350967287 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-53453.chk" B after Tr= -0.000027 -0.000005 0.000010 Rot= 1.000000 0.000000 -0.000000 0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40649283. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 3326. Iteration 1 A*A^-1 deviation from orthogonality is 2.82D-15 for 1396 612. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 3326. Iteration 1 A^-1*A deviation from orthogonality is 1.67D-15 for 2309 2108. Error on total polarization charges = 0.00935 SCF Done: E(RAPF) = -1794.20712089 A.U. after 4 cycles NFock= 4 Conv=0.37D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000093 0.000000199 0.000000116 2 9 0.000000239 0.000000801 0.000000469 3 9 -0.000000030 0.000000711 0.000000074 4 8 0.000000061 0.000000046 -0.000000343 5 7 0.000000143 0.000000054 0.000000319 6 7 0.000000595 -0.000000416 0.000000587 7 7 0.000000378 -0.000000222 0.000000696 8 7 -0.000000192 -0.000000018 -0.000000269 9 7 -0.000000510 -0.000001614 -0.000000932 10 6 0.000000482 -0.000000413 0.000000394 11 6 0.000000662 0.000000112 0.000000724 12 6 0.000000331 -0.000000059 0.000000273 13 6 0.000000134 0.000000516 0.000000156 14 6 -0.000000041 0.000000248 -0.000000001 15 6 -0.000000246 0.000000627 -0.000000150 16 6 0.000000015 0.000000182 -0.000000135 17 6 -0.000000119 -0.000000016 -0.000000296 18 6 -0.000000222 -0.000000348 0.000000079 19 6 -0.000000239 -0.000001505 -0.000000619 20 6 -0.000000202 -0.000000533 -0.000000345 21 6 -0.000000200 -0.000000715 -0.000000544 22 6 -0.000000188 -0.000001052 -0.000000555 23 6 -0.000000451 -0.000001070 -0.000000595 24 6 -0.000000441 -0.000000867 -0.000000732 25 6 -0.000000313 -0.000000650 -0.000000434 26 6 0.000000146 0.000000504 0.000000249 27 6 0.000000118 0.000000467 0.000000044 28 6 -0.000000074 0.000000744 0.000000243 29 6 0.000000223 0.000000972 0.000000338 30 6 0.000000255 0.000000978 0.000000421 31 6 0.000000037 0.000000858 0.000000316 32 1 0.000000463 -0.000000632 0.000000485 33 1 0.000000529 0.000000282 0.000000745 34 1 -0.000000143 -0.000000159 0.000000184 35 1 0.000000011 0.000000663 0.000000133 36 1 -0.000000052 -0.000000223 -0.000000184 37 1 -0.000000105 -0.000000683 -0.000000262 38 1 -0.000000206 -0.000001203 -0.000000480 39 1 -0.000000409 -0.000001001 -0.000000695 40 1 -0.000000322 -0.000000482 -0.000000515 41 1 -0.000000075 0.000000329 -0.000000003 42 1 0.000000156 0.000001123 0.000000435 43 1 0.000000268 0.000001182 0.000000589 44 1 0.000000321 0.000000317 0.000000421 45 1 0.000000198 0.000000004 0.000000399 46 1 -0.000000323 0.000000464 -0.000000342 47 1 -0.000000343 0.000000686 -0.000000293 48 1 -0.000000231 0.000000810 -0.000000163 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001614 RMS 0.000000503 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000315 RMS 0.000000053 Search for a local minimum. Step number 118 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 19 20 21 118 DE= 4.59D-11 DEPred=-1.60D-11 R=-2.88D+00 Trust test=-2.88D+00 RLast= 9.69D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 ITU= 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 0 -1 ITU= -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 -1 0 0 0 -1 -1 0 -1 ITU= 0 -1 0 -1 -1 0 0 0 -1 -1 0 0 0 -1 0 -1 0 -1 0 -1 ITU= -1 0 -1 0 -1 0 0 -1 -1 0 0 0 -1 0 0 -1 0 0 0 0 Eigenvalues --- 0.00223 0.00284 0.00302 0.00406 0.00507 Eigenvalues --- 0.00815 0.00947 0.01269 0.01467 0.01638 Eigenvalues --- 0.01795 0.01929 0.02048 0.02068 0.02078 Eigenvalues --- 0.02129 0.02143 0.02154 0.02175 0.02186 Eigenvalues --- 0.02195 0.02202 0.02213 0.02229 0.02234 Eigenvalues --- 0.02255 0.02267 0.02291 0.02303 0.02413 Eigenvalues --- 0.02476 0.02500 0.03123 0.04588 0.04694 Eigenvalues --- 0.04893 0.05092 0.05498 0.05566 0.05582 Eigenvalues --- 0.05805 0.06095 0.06190 0.06626 0.07326 Eigenvalues --- 0.07398 0.08460 0.08643 0.09898 0.12588 Eigenvalues --- 0.15054 0.15510 0.15794 0.15943 0.15959 Eigenvalues --- 0.15994 0.16001 0.16002 0.16012 0.16018 Eigenvalues --- 0.16026 0.16115 0.16189 0.16962 0.18627 Eigenvalues --- 0.19121 0.19344 0.20706 0.21996 0.22059 Eigenvalues --- 0.22336 0.22811 0.23014 0.23390 0.23760 Eigenvalues --- 0.23979 0.24483 0.24676 0.24852 0.24974 Eigenvalues --- 0.25086 0.25173 0.25806 0.26396 0.26575 Eigenvalues --- 0.27221 0.28505 0.29399 0.30086 0.31098 Eigenvalues --- 0.32175 0.33568 0.34445 0.34503 0.34531 Eigenvalues --- 0.34662 0.34736 0.34815 0.34995 0.35354 Eigenvalues --- 0.35415 0.35441 0.35468 0.35496 0.35577 Eigenvalues --- 0.35686 0.35982 0.36125 0.36535 0.37078 Eigenvalues --- 0.39601 0.40873 0.41272 0.42226 0.42338 Eigenvalues --- 0.42865 0.44229 0.45314 0.45550 0.46568 Eigenvalues --- 0.46779 0.46860 0.47199 0.47319 0.47551 Eigenvalues --- 0.47934 0.48493 0.49146 0.51277 0.51479 Eigenvalues --- 0.52683 0.53776 0.54068 0.56217 0.59255 Eigenvalues --- 0.65069 0.67492 1.26706 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 118 117 116 115 114 113 112 111 110 109 RFO step: Lambda=-4.26521854D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.22589619D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002437 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28399 0.00000 0.00000 0.00000 0.00000 3.28399 R2 3.24078 -0.00000 0.00000 0.00000 0.00000 3.24078 R3 2.56039 0.00000 0.00000 0.00000 0.00000 2.56039 R4 2.54003 0.00000 0.00000 0.00000 0.00000 2.54003 R5 2.65202 0.00000 0.00000 0.00000 0.00000 2.65202 R6 1.84701 0.00000 0.00000 0.00000 0.00000 1.84701 R7 2.55187 0.00000 0.00000 0.00000 0.00000 2.55187 R8 2.54375 -0.00000 0.00000 -0.00000 -0.00000 2.54375 R9 2.73198 0.00000 0.00000 -0.00000 -0.00000 2.73198 R10 2.49770 0.00000 0.00000 -0.00000 -0.00000 2.49770 R11 2.56659 -0.00000 0.00000 0.00000 0.00000 2.56659 R12 2.49786 -0.00000 0.00000 -0.00000 -0.00000 2.49785 R13 2.46561 -0.00000 0.00000 -0.00000 -0.00000 2.46561 R14 2.60519 0.00000 0.00000 0.00000 0.00000 2.60519 R15 2.19787 -0.00000 0.00000 -0.00000 -0.00000 2.19787 R16 2.04441 -0.00000 0.00000 -0.00000 -0.00000 2.04441 R17 2.04293 -0.00000 0.00000 0.00000 0.00000 2.04293 R18 2.93706 -0.00000 0.00000 -0.00000 -0.00000 2.93706 R19 2.06209 0.00000 0.00000 0.00000 0.00000 2.06209 R20 2.06233 0.00000 0.00000 0.00000 0.00000 2.06233 R21 2.95973 0.00000 0.00000 0.00000 0.00000 2.95973 R22 2.88182 0.00000 0.00000 -0.00000 -0.00000 2.88182 R23 2.89967 -0.00000 0.00000 -0.00000 -0.00000 2.89967 R24 2.84265 0.00000 0.00000 -0.00000 -0.00000 2.84265 R25 2.06638 0.00000 0.00000 0.00000 0.00000 2.06638 R26 2.06435 -0.00000 0.00000 -0.00000 -0.00000 2.06435 R27 2.06555 0.00000 0.00000 0.00000 0.00000 2.06555 R28 2.06492 0.00000 0.00000 0.00000 0.00000 2.06492 R29 2.59246 -0.00000 0.00000 -0.00000 -0.00000 2.59246 R30 2.04197 -0.00000 0.00000 -0.00000 -0.00000 2.04197 R31 2.77702 -0.00000 0.00000 -0.00000 -0.00000 2.77702 R32 2.70086 0.00000 0.00000 0.00000 0.00000 2.70086 R33 2.65142 -0.00000 0.00000 -0.00000 -0.00000 2.65142 R34 2.65026 -0.00000 0.00000 0.00000 0.00000 2.65026 R35 2.61765 0.00000 0.00000 0.00000 0.00000 2.61765 R36 2.05050 0.00000 0.00000 0.00000 0.00000 2.05050 R37 2.65080 -0.00000 0.00000 -0.00000 -0.00000 2.65080 R38 2.04971 0.00000 0.00000 0.00000 0.00000 2.04971 R39 2.64891 0.00000 0.00000 0.00000 0.00000 2.64891 R40 2.61958 -0.00000 0.00000 -0.00000 -0.00000 2.61958 R41 2.04993 0.00000 0.00000 0.00000 0.00000 2.04993 R42 2.04882 0.00000 0.00000 0.00000 0.00000 2.04882 R43 2.63789 0.00000 0.00000 0.00000 0.00000 2.63789 R44 2.63943 0.00000 0.00000 0.00000 0.00000 2.63943 R45 2.62049 -0.00000 0.00000 -0.00000 -0.00000 2.62049 R46 2.04610 -0.00000 0.00000 -0.00000 -0.00000 2.04610 R47 2.61997 -0.00000 0.00000 -0.00000 -0.00000 2.61997 R48 2.62934 -0.00000 0.00000 -0.00000 -0.00000 2.62934 R49 2.04877 -0.00000 0.00000 -0.00000 -0.00000 2.04877 R50 2.61846 0.00000 0.00000 0.00000 0.00000 2.61846 R51 2.04931 0.00000 0.00000 0.00000 0.00000 2.04931 A1 1.56409 0.00000 0.00000 -0.00000 -0.00000 1.56409 A2 1.85758 -0.00000 0.00000 -0.00000 -0.00000 1.85758 A3 1.91338 -0.00000 0.00000 -0.00000 -0.00000 1.91338 A4 2.11061 0.00000 0.00000 0.00000 0.00000 2.11061 A5 2.25878 -0.00000 0.00000 -0.00000 -0.00000 2.25878 A6 1.78734 -0.00000 0.00000 -0.00000 -0.00000 1.78733 A7 1.78476 0.00000 0.00000 -0.00000 -0.00000 1.78476 A8 1.96107 0.00000 0.00000 0.00000 0.00000 1.96107 A9 2.01072 0.00000 0.00000 0.00000 0.00000 2.01072 A10 2.12132 -0.00000 0.00000 0.00000 0.00000 2.12132 A11 2.15113 -0.00000 0.00000 -0.00000 -0.00000 2.15113 A12 1.92858 0.00000 0.00000 0.00000 0.00000 1.92858 A13 2.14607 -0.00000 0.00000 -0.00000 -0.00000 2.14607 A14 2.20848 -0.00000 0.00000 -0.00000 -0.00000 2.20848 A15 1.96939 0.00000 0.00000 0.00000 0.00000 1.96939 A16 1.89858 -0.00000 0.00000 -0.00000 -0.00000 1.89858 A17 1.85784 -0.00000 0.00000 0.00000 0.00000 1.85784 A18 1.92835 -0.00000 0.00000 -0.00000 -0.00000 1.92835 A19 1.91199 -0.00000 0.00000 0.00000 0.00000 1.91199 A20 1.89515 0.00000 0.00000 -0.00000 -0.00000 1.89515 A21 1.91794 0.00000 0.00000 0.00000 0.00000 1.91794 A22 1.92584 0.00000 0.00000 -0.00000 -0.00000 1.92584 A23 1.87165 -0.00000 0.00000 -0.00000 -0.00000 1.87165 A24 1.90700 -0.00000 0.00000 -0.00000 -0.00000 1.90699 A25 1.91502 0.00000 0.00000 -0.00000 -0.00000 1.91502 A26 1.92623 0.00000 0.00000 0.00000 0.00000 1.92623 A27 1.94689 0.00000 0.00000 -0.00000 -0.00000 1.94689 A28 1.92833 -0.00000 0.00000 -0.00000 -0.00000 1.92833 A29 1.88421 -0.00000 0.00000 0.00000 0.00000 1.88421 A30 1.91082 0.00000 0.00000 0.00000 0.00000 1.91082 A31 1.90224 0.00000 0.00000 0.00000 0.00000 1.90224 A32 1.89015 -0.00000 0.00000 0.00000 0.00000 1.89015 A33 1.92431 -0.00000 0.00000 0.00000 0.00000 1.92431 A34 1.92629 0.00000 0.00000 0.00000 0.00000 1.92629 A35 1.93096 -0.00000 0.00000 -0.00000 -0.00000 1.93095 A36 1.89643 0.00000 0.00000 0.00000 0.00000 1.89643 A37 1.89567 0.00000 0.00000 -0.00000 -0.00000 1.89567 A38 1.88930 0.00000 0.00000 0.00000 0.00000 1.88930 A39 1.98177 -0.00000 0.00000 -0.00000 -0.00000 1.98177 A40 2.14274 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0.00000 -0.00000 -0.00000 3.13882 D122 -0.00061 -0.00000 0.00000 -0.00000 -0.00000 -0.00061 D123 -0.00349 0.00000 0.00000 -0.00000 -0.00000 -0.00349 D124 3.14026 -0.00000 0.00000 -0.00000 -0.00000 3.14026 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000140 0.000006 NO RMS Displacement 0.000024 0.000004 NO Predicted change in Energy=-1.523251D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965003 7.977805 6.696177 2 9 0 -2.000554 10.814033 2.790447 3 9 0 2.384593 9.355879 -0.047432 4 8 0 1.084288 8.430108 4.473324 5 7 0 1.112231 11.209733 5.093614 6 7 0 2.117111 10.937278 5.953582 7 7 0 2.694590 12.634681 4.573022 8 7 0 -0.488043 7.380428 6.491698 9 7 0 3.764720 4.202460 11.976113 10 6 0 3.038852 11.816505 5.600997 11 6 0 1.474410 12.219253 4.280181 12 6 0 -0.110568 10.438699 5.111383 13 6 0 -0.053997 9.196425 4.179093 14 6 0 -1.351650 8.342115 4.377331 15 6 0 -1.365901 7.116376 3.454368 16 6 0 -1.473549 7.894169 5.808171 17 6 0 -2.183209 7.277920 8.052646 18 6 0 -0.863213 7.031635 7.771602 19 6 0 2.980864 4.684899 11.265099 20 6 0 0.124511 6.436283 8.682369 21 6 0 -0.109836 6.366577 10.063975 22 6 0 0.820466 5.791115 10.913782 23 6 0 2.016710 5.277017 10.391876 24 6 0 2.266420 5.348573 9.014409 25 6 0 1.326438 5.923420 8.173220 26 6 0 0.067775 9.647530 2.727445 27 6 0 1.184458 9.289984 1.969985 28 6 0 1.297013 9.716450 0.655299 29 6 0 0.330566 10.498860 0.042114 30 6 0 -0.788111 10.862855 0.785098 31 6 0 -0.898399 10.436319 2.098822 32 1 0 3.991814 11.872396 6.110066 33 1 0 0.826367 12.616682 3.511545 34 1 0 0.907648 7.989446 5.327673 35 1 0 -2.211410 8.975226 4.141365 36 1 0 -2.733402 7.070023 8.959112 37 1 0 -1.019822 6.780983 10.485380 38 1 0 0.631578 5.744540 11.980854 39 1 0 3.191752 4.951494 8.610885 40 1 0 1.515250 5.972330 7.106718 41 1 0 1.959309 8.679503 2.416376 42 1 0 0.452553 10.813420 -0.988216 43 1 0 -1.576569 11.472910 0.358253 44 1 0 -0.940312 11.089422 4.830620 45 1 0 -0.256496 10.114574 6.143208 46 1 0 -0.483920 6.497374 3.634078 47 1 0 -2.259247 6.513439 3.636407 48 1 0 -1.368439 7.423866 2.405819 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.922304 0.000000 3 F 8.717427 5.423033 0.000000 4 O 4.641381 4.246342 4.794275 0.000000 5 N 5.444025 3.892376 5.611242 2.848132 0.000000 6 N 5.927716 5.193822 6.211646 3.089302 1.350393 7 N 7.630549 5.341977 5.674085 4.503493 2.192111 8 N 2.556170 5.270350 7.410443 2.765482 4.379395 9 N 9.349873 12.701485 13.154015 9.019399 10.173808 10 C 7.209807 5.856599 6.195763 4.069354 2.082660 11 C 6.598130 4.033526 5.268357 3.814069 1.346097 12 C 4.088444 3.016565 5.831956 2.422651 1.445700 13 C 4.036670 2.886880 4.882178 1.403391 2.499969 14 C 2.848277 3.008264 5.879264 2.439416 3.847988 15 C 3.715981 3.810018 5.598588 2.961012 5.058048 16 C 1.737811 4.232020 7.163095 2.934549 4.264952 17 C 1.714949 6.342570 9.528588 4.981529 5.922411 18 C 2.543481 6.357042 8.779957 4.077638 5.341395 19 C 8.189726 11.584495 12.253446 7.984473 9.173466 20 C 3.983259 7.641684 9.478472 4.755268 6.053146 21 C 4.700011 8.732633 10.835066 6.077786 7.046567 22 C 6.074502 9.958736 11.631949 6.965155 7.957443 23 C 6.765347 10.226371 11.213902 6.770573 8.005422 24 C 6.297210 9.317512 9.909058 5.613801 7.145487 25 C 4.981830 7.997576 8.971098 4.475641 6.121681 26 C 5.266551 2.375434 3.626658 2.358708 3.021609 27 C 6.424698 3.624940 2.348326 2.648797 3.667112 28 C 7.594727 4.078909 1.344125 4.034506 4.686436 29 C 7.841751 3.617567 2.352329 4.948075 5.160813 30 C 6.928437 2.343892 3.609727 4.798661 4.721752 31 C 5.608103 1.354903 4.068389 3.687029 3.689117 32 H 7.994290 6.931701 6.843303 4.793952 3.124786 33 H 6.784950 3.429433 5.072201 4.303364 2.136391 34 H 4.107356 4.782619 5.739360 0.977393 3.235257 35 H 2.844260 2.291430 6.230101 3.356930 4.116600 36 H 2.449200 7.253075 10.608339 6.045402 6.846033 37 H 4.424271 8.742958 11.364870 6.579644 7.295932 38 H 6.771314 10.820881 12.680477 7.986253 8.805308 39 H 7.122521 9.757402 9.747644 5.801860 7.474032 40 H 4.925763 7.377882 7.961533 3.627832 5.625424 41 H 6.561854 4.514052 2.590116 2.249198 3.779843 42 H 8.875263 4.505112 2.596590 5.992302 6.130326 43 H 7.369721 2.555279 4.509679 5.768241 5.451839 44 H 4.154737 2.315654 6.152687 3.361341 2.072818 45 H 3.493933 3.843434 6.773108 2.724635 2.043144 46 H 4.209977 4.652466 5.472927 2.626608 5.185005 47 H 3.464773 4.390635 6.573841 3.943764 5.962005 48 H 4.611186 3.469977 4.882250 3.361989 5.264101 6 7 8 9 10 6 N 0.000000 7 N 2.262876 0.000000 8 N 4.441574 6.435655 0.000000 9 N 9.183859 11.271791 7.633104 0.000000 10 C 1.321727 1.358183 5.736821 9.957041 0.000000 11 C 2.203814 1.321808 5.670649 11.346447 2.086681 12 C 2.433195 3.602927 3.376504 10.051520 3.472307 13 C 3.300468 4.419447 2.972270 10.015778 4.295618 14 C 4.609961 5.902244 2.478146 10.052635 5.731077 15 C 5.742538 6.941950 3.172654 10.365053 6.789777 16 C 4.708981 6.432063 1.304747 8.894475 5.982424 17 C 6.024095 8.037139 2.306655 7.760792 7.340249 18 C 5.238471 7.367700 1.378609 6.862937 6.544663 19 C 8.249274 10.395426 6.487260 1.163064 9.107427 20 C 5.628116 7.868429 2.462858 5.393499 6.850914 21 C 6.538037 8.792298 3.732572 4.832375 7.715836 22 C 7.264149 9.515880 4.877800 3.510128 8.333801 23 C 7.193545 9.404988 5.090138 2.592300 8.170814 24 C 6.373742 8.543806 4.252008 3.511433 7.354059 25 C 5.539922 7.737849 2.871016 4.834140 6.654108 26 C 4.033756 4.385132 4.429253 11.351389 4.667874 27 C 4.410495 4.499256 5.185514 11.517954 4.796491 28 C 5.498617 5.081127 6.535058 12.831776 5.648376 29 C 6.191075 5.538905 7.210539 13.923304 6.322355 30 C 5.929510 5.442146 6.691982 13.795939 6.224787 31 C 4.919699 4.885083 5.366957 12.576428 5.447208 32 H 2.100819 2.150900 6.355512 9.658675 1.081856 33 H 3.232641 2.148794 6.166632 12.291540 3.146614 34 H 3.247196 5.033972 1.916719 8.167366 4.388977 35 H 5.086244 6.135697 3.322264 10.948821 6.145619 36 H 6.893211 8.925598 3.350540 7.716916 8.192981 37 H 6.903067 9.111456 4.073281 5.635858 8.104722 38 H 8.093167 10.325020 5.836139 3.492077 9.130515 39 H 6.636695 8.693841 4.891989 3.494868 7.497412 40 H 5.132510 7.224775 2.524712 5.648324 6.224382 41 H 4.199319 4.564559 4.928020 10.709434 4.598695 42 H 7.139654 6.266665 8.283675 14.924780 7.149324 43 H 6.725911 6.112021 7.453351 14.709299 6.993320 44 H 3.260680 3.958118 4.089054 10.982970 4.117751 45 H 2.519288 4.186327 2.765974 9.227461 3.748317 46 H 5.644308 6.975033 2.990952 9.638833 6.676214 47 H 6.640193 7.930155 3.470089 10.544168 7.749320 48 H 6.089314 6.953961 4.179879 11.327722 6.994901 11 12 13 14 15 11 C 0.000000 12 C 2.524565 0.000000 13 C 3.388766 1.554223 0.000000 14 C 4.798776 2.544559 1.566221 0.000000 15 C 5.898194 3.919106 2.563772 1.534438 0.000000 16 C 5.452666 2.969488 2.522874 1.504266 2.481318 17 C 7.212936 4.789300 4.818570 3.915603 4.673142 18 C 6.675768 4.387633 4.271682 3.671104 4.347228 19 C 10.383881 8.973928 8.931726 8.921169 9.263583 20 C 7.392174 5.369035 5.284860 4.934025 5.478673 21 C 8.379495 6.411735 6.530161 6.146770 6.769550 22 C 9.260306 7.492309 7.597161 7.345126 7.885390 23 C 9.265071 7.684522 7.632055 7.544231 7.934376 24 C 8.381316 6.840546 6.600802 6.599562 6.872623 25 C 7.403727 5.641594 5.345206 5.237463 5.562320 26 C 3.317133 2.518118 1.524993 2.537912 2.998430 27 C 3.741884 3.586785 2.534301 3.622929 3.665010 28 C 4.408544 4.728596 3.809564 4.770506 4.656854 29 C 4.714801 5.088783 4.354173 5.125964 5.095358 30 C 4.378861 4.399514 3.851638 4.424460 4.636265 31 C 3.683396 3.113874 2.564737 3.127735 3.616363 32 H 3.131471 4.458968 5.220925 6.634595 7.640522 33 H 1.081069 2.860234 3.594276 4.874963 5.921375 34 H 4.394284 2.661276 1.923746 2.476278 3.072548 35 H 4.912052 2.737924 2.169052 1.093480 2.154570 36 H 8.130969 5.747369 5.877872 4.951786 5.672250 37 H 8.619772 6.563953 6.821762 6.313122 7.047510 38 H 10.096170 8.353176 8.558797 8.276120 8.864132 39 H 8.632762 7.298031 6.942270 7.075436 7.214471 40 H 6.856750 5.154910 4.629072 4.613518 4.790567 41 H 4.029731 3.826517 2.725396 3.862852 3.818091 42 H 5.547663 6.136989 5.438046 6.176697 6.058998 43 H 5.024642 5.080452 4.701002 5.099554 5.348803 44 H 2.722202 1.091211 2.189401 2.814670 4.226143 45 H 3.300997 1.091336 2.177555 2.731171 4.177299 46 H 6.082139 4.225620 2.786890 2.169896 1.092406 47 H 6.849158 4.711692 3.515118 2.171809 1.093040 48 H 5.881391 4.241643 2.830940 2.174930 1.092708 16 17 18 19 20 16 C 0.000000 17 C 2.433321 0.000000 18 C 2.229695 1.371871 0.000000 19 C 7.740755 6.611450 5.699879 0.000000 20 C 3.597256 2.535838 1.469538 4.230436 0.000000 21 C 4.722830 3.029004 2.502969 3.717952 1.403073 22 C 5.979348 4.406671 3.774514 2.452440 2.424829 23 C 6.327855 5.207200 4.270653 1.429236 2.801201 24 C 5.545034 4.944347 3.764555 2.452855 2.425106 25 C 4.161399 3.763886 2.486768 3.718974 1.402459 26 C 3.865336 6.248179 5.757878 10.295888 6.765829 27 C 4.872881 7.237980 6.553767 10.527727 7.370428 28 C 6.127708 8.531068 7.906743 11.862534 8.750321 29 C 6.579259 8.992338 8.555217 12.914395 9.549922 30 C 5.874877 8.222853 7.968383 12.735884 9.099138 31 C 4.533496 6.861067 6.616158 11.495570 7.771083 32 H 6.766655 7.938119 7.054428 8.902612 7.150112 33 H 5.732908 7.627682 7.224647 11.299232 8.088718 34 H 2.431061 4.181525 3.166409 7.104314 3.778837 35 H 2.119283 4.263773 4.332874 9.803785 5.702936 36 H 3.492117 1.080562 2.215685 6.607513 2.940388 37 H 4.829218 2.742009 2.729825 4.583342 2.163138 38 H 6.866913 5.070020 4.648529 2.674750 3.408171 39 H 6.187050 5.883374 4.634019 2.675892 3.408471 40 H 3.783201 4.034593 2.687245 4.593217 2.152228 41 H 4.889329 7.133893 6.273799 9.762189 6.903708 42 H 7.643478 10.059035 9.631591 13.931793 10.620130 43 H 6.520705 8.784625 8.671305 13.631088 9.876851 44 H 3.383724 5.143325 5.012081 9.889189 6.133638 45 H 2.554146 3.924893 3.538966 8.136070 4.485792 46 H 2.767143 4.797977 4.189082 8.574513 5.085191 47 H 2.690779 4.482564 4.395142 9.433941 5.581217 48 H 3.436310 5.707171 5.403770 10.242324 6.526814 21 22 23 24 25 21 C 0.000000 22 C 1.385203 0.000000 23 C 2.411816 1.402741 0.000000 24 C 2.790074 2.427806 1.401745 0.000000 25 C 2.415414 2.790016 2.411793 1.386223 0.000000 26 C 8.038711 9.080450 9.035664 7.927231 6.716375 27 C 8.702539 9.610727 9.366152 8.144279 7.059324 28 C 10.085835 10.994172 10.725086 9.481183 8.420635 29 C 10.849305 11.857319 11.714448 10.524974 9.383033 30 C 10.333157 11.441167 11.461186 10.366245 9.135299 31 C 8.979326 10.111178 10.192693 9.150223 7.887615 32 H 7.922813 8.373477 8.107648 7.346596 6.837482 33 H 9.103551 10.068839 10.130476 9.229338 8.171968 34 H 5.108966 6.003738 5.850935 4.734184 3.541326 35 H 6.804335 8.074432 8.403727 7.546531 6.171365 36 H 2.932347 4.252801 5.275533 5.288163 4.291227 37 H 1.085076 2.133079 3.389864 3.874911 3.403885 38 H 2.147336 1.084662 2.159171 3.410175 3.874649 39 H 3.874844 3.410468 2.158384 1.084778 2.148391 40 H 3.397309 3.874184 3.395171 2.143039 1.084191 41 H 8.253288 9.046859 8.671148 7.397530 6.413874 42 H 11.926509 12.923485 12.751660 11.541542 10.421502 43 H 11.064673 12.224882 12.327787 11.278524 10.014889 44 H 7.098096 8.256952 8.570624 7.793880 6.557340 45 H 5.425994 6.527673 6.827928 6.109310 4.918578 46 H 6.442098 7.429287 7.308232 6.150778 4.920430 47 H 6.779024 7.935147 8.090050 7.124709 5.812739 48 H 7.832579 8.935469 8.935620 7.822564 6.540384 26 27 28 29 30 26 C 0.000000 27 C 1.395911 0.000000 28 C 2.410304 1.386701 0.000000 29 C 2.829280 2.430473 1.386428 0.000000 30 C 2.445868 2.787276 2.383030 1.391386 0.000000 31 C 1.396727 2.380961 2.724299 2.396730 1.385629 32 H 5.638282 5.629420 6.454807 7.218821 7.226488 33 H 3.163248 3.683959 4.097682 4.094867 3.621597 34 H 3.196218 3.611384 4.996521 5.879398 5.636228 35 H 2.765113 4.043005 5.001111 5.058356 4.105296 36 H 7.302315 8.314190 9.602142 10.032830 9.218690 37 H 8.341793 9.146907 10.517376 11.167272 10.526673 38 H 10.058667 10.634537 12.020278 12.854093 12.391837 39 H 8.150266 8.182499 9.464998 10.601108 10.584254 40 H 5.897482 6.123910 7.462363 8.473581 8.317787 41 H 2.147497 1.082750 2.148322 3.405875 3.869937 42 H 3.913246 3.406977 2.148860 1.084163 2.164793 43 H 3.413056 3.871190 3.380956 2.164689 1.084449 44 H 2.742013 3.991974 4.931935 4.989357 4.054719 45 H 3.462761 4.491335 5.717432 6.141308 5.436164 46 H 3.324129 3.653952 4.733635 5.438519 5.221747 47 H 4.007963 4.727079 5.638553 5.958998 5.404778 48 H 2.666615 3.192120 3.927454 4.234301 3.845798 31 32 33 34 35 31 C 0.000000 32 H 6.485875 0.000000 33 H 3.118427 4.162490 0.000000 34 H 4.435591 5.020112 4.971544 0.000000 35 H 2.833862 7.123859 4.783824 3.479600 0.000000 36 H 7.858929 8.741189 8.550636 5.223977 5.207011 37 H 9.149349 8.377491 9.278911 5.637151 6.817706 38 H 11.045732 9.127320 10.908414 7.027136 8.943014 39 H 9.445613 7.402235 9.505442 5.022525 8.084626 40 H 7.129650 6.475914 7.585990 2.757342 5.630159 41 H 3.369531 5.288571 4.240794 3.171406 4.523046 42 H 3.390734 8.002087 4.862030 6.933426 6.065333 43 H 2.136356 8.015599 4.126205 6.557514 4.577487 44 H 2.809096 5.155182 2.682096 3.643058 2.561364 45 H 4.107629 4.597736 3.789299 2.556658 3.021121 46 H 4.247833 7.419809 6.259217 2.651604 3.062893 47 H 4.427761 8.597277 6.840043 3.881778 2.513497 48 H 3.064320 7.889434 5.745010 3.746689 2.475770 36 37 38 39 40 36 H 0.000000 37 H 2.312876 0.000000 38 H 4.712847 2.457189 0.000000 39 H 6.302133 4.959649 4.305822 0.000000 40 H 4.763123 4.300682 4.958828 2.472910 0.000000 41 H 8.210929 8.808430 10.092380 7.334092 5.433717 42 H 11.095615 12.250382 13.925602 11.576188 9.491756 43 H 9.731313 11.175100 13.144390 11.548666 9.238912 44 H 6.034500 7.109521 9.064461 8.308942 6.115148 45 H 4.830494 5.527202 7.346019 6.681111 4.607127 46 H 5.808966 6.878079 8.454571 6.377218 4.041234 47 H 5.372690 6.965356 8.864416 7.543108 5.155839 48 H 6.703281 8.112591 9.924792 8.087695 5.702724 41 42 43 44 45 41 H 0.000000 42 H 4.291289 0.000000 43 H 4.953930 2.522943 0.000000 44 H 4.477062 5.989582 4.533646 0.000000 45 H 4.567110 7.200579 6.087148 1.772236 0.000000 46 H 3.494832 6.393030 6.056473 4.767275 4.408127 47 H 4.896583 6.872470 5.984037 4.909720 4.823197 48 H 3.556774 5.130747 4.542092 4.415795 4.737551 46 47 48 46 H 0.000000 47 H 1.775401 0.000000 48 H 1.774650 1.771091 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2295883 0.0722156 0.0655256 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2349431522 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-53453.chk" B after Tr= 0.000025 0.000005 -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= 40649283. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 607. Iteration 1 A*A^-1 deviation from orthogonality is 3.14D-15 for 2849 2420. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 607. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 1982 116. Error on total polarization charges = 0.00935 SCF Done: E(RAPF) = -1794.20712089 A.U. after 4 cycles NFock= 4 Conv=0.39D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000048 0.000000222 0.000000042 2 9 0.000000248 0.000000817 0.000000469 3 9 -0.000000039 0.000000700 0.000000106 4 8 -0.000000045 0.000000075 -0.000000039 5 7 0.000000371 -0.000000207 0.000000625 6 7 0.000000283 -0.000000279 0.000000374 7 7 0.000000693 -0.000000233 0.000000762 8 7 -0.000000055 -0.000000058 -0.000000236 9 7 -0.000000451 -0.000001658 -0.000000868 10 6 0.000000442 -0.000000339 0.000000418 11 6 0.000000466 0.000000087 0.000000571 12 6 0.000000313 0.000000227 0.000000341 13 6 0.000000054 0.000000200 0.000000148 14 6 -0.000000004 0.000000412 0.000000008 15 6 -0.000000305 0.000000620 -0.000000205 16 6 -0.000000222 0.000000179 -0.000000030 17 6 -0.000000158 -0.000000084 -0.000000154 18 6 -0.000000174 -0.000000239 -0.000000261 19 6 -0.000000434 -0.000001366 -0.000000794 20 6 -0.000000192 -0.000000536 -0.000000426 21 6 -0.000000193 -0.000000799 -0.000000295 22 6 -0.000000271 -0.000001036 -0.000000507 23 6 -0.000000261 -0.000001168 -0.000000610 24 6 -0.000000350 -0.000000914 -0.000000565 25 6 -0.000000278 -0.000000590 -0.000000523 26 6 0.000000097 0.000000542 0.000000155 27 6 -0.000000001 0.000000492 0.000000146 28 6 0.000000055 0.000000736 0.000000114 29 6 0.000000151 0.000000963 0.000000374 30 6 0.000000187 0.000000991 0.000000511 31 6 0.000000193 0.000000766 0.000000298 32 1 0.000000468 -0.000000646 0.000000507 33 1 0.000000504 0.000000305 0.000000681 34 1 -0.000000088 -0.000000049 -0.000000099 35 1 0.000000060 0.000000616 0.000000154 36 1 -0.000000150 -0.000000180 -0.000000188 37 1 -0.000000115 -0.000000728 -0.000000271 38 1 -0.000000233 -0.000001213 -0.000000513 39 1 -0.000000425 -0.000000960 -0.000000724 40 1 -0.000000303 -0.000000473 -0.000000477 41 1 -0.000000067 0.000000316 0.000000005 42 1 0.000000159 0.000001141 0.000000401 43 1 0.000000287 0.000001187 0.000000568 44 1 0.000000352 0.000000288 0.000000535 45 1 0.000000252 -0.000000042 0.000000276 46 1 -0.000000318 0.000000447 -0.000000334 47 1 -0.000000316 0.000000691 -0.000000303 48 1 -0.000000235 0.000000777 -0.000000165 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001658 RMS 0.000000497 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000110 RMS 0.000000027 Search for a local minimum. Step number 119 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 20 21 119 DE= 1.41D-11 DEPred=-1.52D-11 R=-9.25D-01 Trust test=-9.25D-01 RLast= 8.96D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 ITU= 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 0 ITU= -1 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 -1 0 0 0 -1 -1 0 ITU= -1 0 -1 0 -1 -1 0 0 0 -1 -1 0 0 0 -1 0 -1 0 -1 0 ITU= -1 -1 0 -1 0 -1 0 0 -1 -1 0 0 0 -1 0 0 -1 0 0 0 Eigenvalues --- 0.00222 0.00277 0.00314 0.00402 0.00547 Eigenvalues --- 0.00808 0.00945 0.01263 0.01470 0.01639 Eigenvalues --- 0.01795 0.01929 0.02049 0.02068 0.02078 Eigenvalues --- 0.02129 0.02142 0.02154 0.02175 0.02186 Eigenvalues --- 0.02195 0.02202 0.02213 0.02229 0.02234 Eigenvalues --- 0.02255 0.02267 0.02293 0.02302 0.02413 Eigenvalues --- 0.02478 0.02499 0.03119 0.04582 0.04699 Eigenvalues --- 0.04893 0.05086 0.05498 0.05562 0.05580 Eigenvalues --- 0.05826 0.06092 0.06213 0.06627 0.07324 Eigenvalues --- 0.07396 0.08458 0.08624 0.09891 0.12600 Eigenvalues --- 0.15083 0.15505 0.15774 0.15942 0.15961 Eigenvalues --- 0.15994 0.16001 0.16002 0.16011 0.16018 Eigenvalues --- 0.16026 0.16117 0.16190 0.16968 0.18594 Eigenvalues --- 0.19107 0.19343 0.20738 0.21996 0.22062 Eigenvalues --- 0.22263 0.22797 0.23014 0.23398 0.23759 Eigenvalues --- 0.23982 0.24465 0.24678 0.24852 0.24976 Eigenvalues --- 0.25084 0.25173 0.25807 0.26404 0.26583 Eigenvalues --- 0.27228 0.28511 0.29402 0.30088 0.31096 Eigenvalues --- 0.32188 0.33592 0.34445 0.34501 0.34531 Eigenvalues --- 0.34659 0.34737 0.34816 0.34998 0.35354 Eigenvalues --- 0.35415 0.35441 0.35467 0.35496 0.35576 Eigenvalues --- 0.35686 0.35982 0.36126 0.36538 0.37066 Eigenvalues --- 0.39610 0.40900 0.41279 0.42196 0.42336 Eigenvalues --- 0.42871 0.44175 0.45312 0.45548 0.46571 Eigenvalues --- 0.46777 0.46858 0.47171 0.47356 0.47549 Eigenvalues --- 0.47932 0.48493 0.49174 0.51298 0.51410 Eigenvalues --- 0.52609 0.53738 0.54057 0.56200 0.59267 Eigenvalues --- 0.65096 0.67545 1.26689 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 119 118 117 116 115 114 113 112 111 110 RFO step: Lambda=-1.23637474D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.22003034D-03 Skip linear search -- no minimum in search direction. 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 3.28399 -0.00000 0.00000 -0.00000 -0.00000 3.28399 R2 3.24078 -0.00000 0.00000 -0.00000 -0.00000 3.24078 R3 2.56039 0.00000 0.00000 -0.00000 -0.00000 2.56039 R4 2.54003 -0.00000 0.00000 -0.00000 -0.00000 2.54003 R5 2.65202 -0.00000 0.00000 -0.00000 -0.00000 2.65202 R6 1.84701 0.00000 0.00000 -0.00000 -0.00000 1.84701 R7 2.55187 -0.00000 0.00000 -0.00000 -0.00000 2.55187 R8 2.54375 0.00000 0.00000 0.00000 0.00000 2.54375 R9 2.73198 -0.00000 0.00000 -0.00000 -0.00000 2.73198 R10 2.49770 0.00000 0.00000 0.00000 0.00000 2.49770 R11 2.56659 -0.00000 0.00000 -0.00000 -0.00000 2.56659 R12 2.49785 0.00000 0.00000 0.00000 0.00000 2.49786 R13 2.46561 0.00000 0.00000 0.00000 0.00000 2.46561 R14 2.60519 0.00000 0.00000 0.00000 0.00000 2.60519 R15 2.19787 -0.00000 0.00000 0.00000 0.00000 2.19787 R16 2.04441 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R35 2.61765 -0.00000 0.00000 -0.00000 -0.00000 2.61765 R36 2.05050 -0.00000 0.00000 -0.00000 -0.00000 2.05050 R37 2.65080 0.00000 0.00000 0.00000 0.00000 2.65080 R38 2.04971 -0.00000 0.00000 -0.00000 -0.00000 2.04971 R39 2.64891 -0.00000 0.00000 -0.00000 -0.00000 2.64891 R40 2.61958 0.00000 0.00000 0.00000 0.00000 2.61958 R41 2.04993 -0.00000 0.00000 -0.00000 -0.00000 2.04993 R42 2.04882 -0.00000 0.00000 -0.00000 -0.00000 2.04882 R43 2.63789 -0.00000 0.00000 -0.00000 -0.00000 2.63789 R44 2.63943 0.00000 0.00000 0.00000 0.00000 2.63943 R45 2.62049 0.00000 0.00000 0.00000 0.00000 2.62049 R46 2.04610 0.00000 0.00000 0.00000 0.00000 2.04610 R47 2.61997 -0.00000 0.00000 -0.00000 -0.00000 2.61997 R48 2.62934 0.00000 0.00000 0.00000 0.00000 2.62934 R49 2.04877 0.00000 0.00000 0.00000 0.00000 2.04877 R50 2.61846 -0.00000 0.00000 -0.00000 -0.00000 2.61846 R51 2.04931 0.00000 0.00000 -0.00000 -0.00000 2.04931 A1 1.56409 0.00000 0.00000 0.00000 0.00000 1.56409 A2 1.85758 -0.00000 0.00000 -0.00000 -0.00000 1.85758 A3 1.91338 -0.00000 0.00000 0.00000 0.00000 1.91338 A4 2.11061 0.00000 0.00000 -0.00000 -0.00000 2.11061 A5 2.25878 0.00000 0.00000 0.00000 0.00000 2.25878 A6 1.78733 0.00000 0.00000 0.00000 0.00000 1.78734 A7 1.78476 -0.00000 0.00000 0.00000 0.00000 1.78476 A8 1.96107 -0.00000 0.00000 0.00000 0.00000 1.96107 A9 2.01072 0.00000 0.00000 0.00000 0.00000 2.01072 A10 2.12132 -0.00000 0.00000 -0.00000 -0.00000 2.12132 A11 2.15113 -0.00000 0.00000 0.00000 0.00000 2.15113 A12 1.92858 -0.00000 0.00000 -0.00000 -0.00000 1.92858 A13 2.14607 0.00000 0.00000 0.00000 0.00000 2.14607 A14 2.20848 0.00000 0.00000 0.00000 0.00000 2.20848 A15 1.96939 -0.00000 0.00000 -0.00000 -0.00000 1.96939 A16 1.89858 0.00000 0.00000 0.00000 0.00000 1.89858 A17 1.85784 -0.00000 0.00000 -0.00000 -0.00000 1.85784 A18 1.92835 0.00000 0.00000 0.00000 0.00000 1.92835 A19 1.91199 0.00000 0.00000 -0.00000 -0.00000 1.91199 A20 1.89515 -0.00000 0.00000 -0.00000 -0.00000 1.89515 A21 1.91794 -0.00000 0.00000 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2.09597 A59 2.09304 0.00000 0.00000 -0.00000 -0.00000 2.09304 A60 2.09057 0.00000 0.00000 0.00000 0.00000 2.09057 A61 2.09303 0.00000 0.00000 0.00000 0.00000 2.09303 A62 2.09958 -0.00000 0.00000 -0.00000 -0.00000 2.09958 A63 2.10886 -0.00000 0.00000 0.00000 0.00000 2.10886 A64 2.08274 0.00000 0.00000 0.00000 0.00000 2.08274 A65 2.09156 -0.00000 0.00000 -0.00000 -0.00000 2.09156 A66 2.09976 -0.00000 0.00000 -0.00000 -0.00000 2.09976 A67 2.14152 0.00000 0.00000 0.00000 0.00000 2.14152 A68 2.04182 -0.00000 0.00000 0.00000 0.00000 2.04182 A69 2.09510 0.00000 0.00000 0.00000 0.00000 2.09510 A70 2.08655 -0.00000 0.00000 -0.00000 -0.00000 2.08655 A71 2.10154 0.00000 0.00000 0.00000 0.00000 2.10154 A72 2.07013 0.00000 0.00000 0.00000 0.00000 2.07013 A73 2.07623 0.00000 0.00000 0.00000 0.00000 2.07623 A74 2.13682 -0.00000 0.00000 -0.00000 -0.00000 2.13682 A75 2.06226 0.00000 0.00000 0.00000 0.00000 2.06226 A76 2.10090 -0.00000 0.00000 -0.00000 -0.00000 2.10090 A77 2.12003 -0.00000 0.00000 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0.00000 0.00000 0.00000 0.00106 D121 3.13882 -0.00000 0.00000 0.00000 0.00000 3.13882 D122 -0.00061 0.00000 0.00000 0.00000 0.00000 -0.00061 D123 -0.00349 -0.00000 0.00000 0.00000 0.00000 -0.00349 D124 3.14026 0.00000 0.00000 0.00000 0.00000 3.14026 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000081 0.000006 NO RMS Displacement 0.000014 0.000004 NO Predicted change in Energy=-4.730553D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965005 7.977805 6.696179 2 9 0 -2.000556 10.814035 2.790446 3 9 0 2.384588 9.355873 -0.047434 4 8 0 1.084286 8.430110 4.473324 5 7 0 1.112235 11.209731 5.093615 6 7 0 2.117107 10.937278 5.953594 7 7 0 2.694607 12.634664 4.573021 8 7 0 -0.488044 7.380432 6.491699 9 7 0 3.764725 4.202468 11.976112 10 6 0 3.038855 11.816496 5.601006 11 6 0 1.474426 12.219241 4.280175 12 6 0 -0.110568 10.438702 5.111382 13 6 0 -0.053999 9.196427 4.179093 14 6 0 -1.351652 8.342118 4.377332 15 6 0 -1.365908 7.116380 3.454369 16 6 0 -1.473551 7.894172 5.808172 17 6 0 -2.183210 7.277920 8.052647 18 6 0 -0.863214 7.031637 7.771603 19 6 0 2.980869 4.684905 11.265097 20 6 0 0.124511 6.436285 8.682369 21 6 0 -0.109845 6.366557 10.063973 22 6 0 0.820458 5.791097 10.913779 23 6 0 2.016713 5.277022 10.391876 24 6 0 2.266432 5.348598 9.014411 25 6 0 1.326449 5.923443 8.173223 26 6 0 0.067772 9.647530 2.727444 27 6 0 1.184454 9.289982 1.969983 28 6 0 1.297010 9.716446 0.655297 29 6 0 0.330563 10.498857 0.042112 30 6 0 -0.788113 10.862854 0.785096 31 6 0 -0.898401 10.436319 2.098821 32 1 0 3.991813 11.872387 6.110083 33 1 0 0.826392 12.616665 3.511529 34 1 0 0.907645 7.989448 5.327673 35 1 0 -2.211412 8.975231 4.141368 36 1 0 -2.733404 7.070022 8.959112 37 1 0 -1.019840 6.780944 10.485377 38 1 0 0.631563 5.744505 11.980849 39 1 0 3.191772 4.951537 8.610889 40 1 0 1.515268 5.972370 7.106722 41 1 0 1.959305 8.679500 2.416375 42 1 0 0.452550 10.813416 -0.988218 43 1 0 -1.576570 11.472910 0.358251 44 1 0 -0.940309 11.089428 4.830617 45 1 0 -0.256499 10.114578 6.143206 46 1 0 -0.483926 6.497377 3.634078 47 1 0 -2.259253 6.513443 3.636411 48 1 0 -1.368447 7.423870 2.405821 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.922307 0.000000 3 F 8.717427 5.423033 0.000000 4 O 4.641381 4.246342 4.794275 0.000000 5 N 5.444028 3.892381 5.611244 2.848128 0.000000 6 N 5.927712 5.193826 6.211660 3.089306 1.350393 7 N 7.630553 5.341986 5.674081 4.503482 2.192111 8 N 2.556170 5.270351 7.410442 2.765481 4.379391 9 N 9.349873 12.701485 13.154011 9.019398 10.173799 10 C 7.209805 5.856606 6.195774 4.069352 2.082660 11 C 6.598136 4.033533 5.268346 3.814057 1.346097 12 C 4.088448 3.016566 5.831956 2.422651 1.445700 13 C 4.036672 2.886880 4.882178 1.403391 2.499969 14 C 2.848277 3.008265 5.879264 2.439416 3.847987 15 C 3.715978 3.810017 5.598587 2.961014 5.058047 16 C 1.737810 4.232021 7.163095 2.934549 4.264951 17 C 1.714949 6.342573 9.528588 4.981529 5.922413 18 C 2.543481 6.357044 8.779956 4.077638 5.341394 19 C 8.189727 11.584495 12.253443 7.984471 9.173458 20 C 3.983259 7.641686 9.478471 4.755268 6.053143 21 C 4.700010 8.732642 10.835071 6.077792 7.046578 22 C 6.074502 9.958743 11.631952 6.965160 7.957451 23 C 6.765347 10.226372 11.213900 6.770572 8.005416 24 C 6.297211 9.317506 9.909049 5.613792 7.145466 25 C 4.981831 7.997570 8.971089 4.475631 6.121659 26 C 5.266552 2.375434 3.626658 2.358708 3.021612 27 C 6.424698 3.624940 2.348326 2.648797 3.667114 28 C 7.594728 4.078909 1.344125 4.034506 4.686438 29 C 7.841752 3.617567 2.352329 4.948075 5.160817 30 C 6.928439 2.343892 3.609727 4.798661 4.721756 31 C 5.608105 1.354903 4.068389 3.687029 3.689121 32 H 7.994285 6.931708 6.843320 4.793951 3.124786 33 H 6.784962 3.429441 5.072175 4.303348 2.136391 34 H 4.107355 4.782619 5.739360 0.977393 3.235253 35 H 2.844260 2.291430 6.230102 3.356930 4.116600 36 H 2.449200 7.253078 10.608338 6.045403 6.846035 37 H 4.424270 8.742973 11.364880 6.579656 7.295957 38 H 6.771313 10.820891 12.680484 7.986261 8.805324 39 H 7.122522 9.757392 9.747629 5.801846 7.474000 40 H 4.925766 7.377871 7.961518 3.627812 5.625388 41 H 6.561854 4.514052 2.590116 2.249198 3.779842 42 H 8.875265 4.505112 2.596590 5.992302 6.130330 43 H 7.369724 2.555279 4.509679 5.768241 5.451844 44 H 4.154746 2.315655 6.152685 3.361341 2.072819 45 H 3.493935 3.843432 6.773108 2.724636 2.043143 46 H 4.209974 4.652464 5.472924 2.626610 5.185003 47 H 3.464769 4.390635 6.573841 3.943765 5.962004 48 H 4.611184 3.469974 4.882250 3.361991 5.264101 6 7 8 9 10 6 N 0.000000 7 N 2.262875 0.000000 8 N 4.441568 6.435647 0.000000 9 N 9.183846 11.271771 7.633104 0.000000 10 C 1.321727 1.358182 5.736812 9.957022 0.000000 11 C 2.203814 1.321808 5.670644 11.346434 2.086681 12 C 2.433194 3.602927 3.376505 10.051519 3.472307 13 C 3.300472 4.419444 2.972269 10.015777 4.295619 14 C 4.609962 5.902242 2.478147 10.052635 5.731076 15 C 5.742541 6.941947 3.172655 10.365055 6.789778 16 C 4.708977 6.432060 1.304747 8.894476 5.982420 17 C 6.024090 8.037139 2.306654 7.760793 7.340244 18 C 5.238464 7.367695 1.378609 6.862938 6.544655 19 C 8.249262 10.395407 6.487260 1.163064 9.107408 20 C 5.628107 7.868420 2.462858 5.393499 6.850903 21 C 6.538044 8.792307 3.732575 4.832375 7.715842 22 C 7.264153 9.515884 4.877801 3.510128 8.333803 23 C 7.193534 9.404972 5.090139 2.592299 8.170797 24 C 6.373715 8.543772 4.252007 3.511433 7.354024 25 C 5.539895 7.737816 2.871014 4.834140 6.654074 26 C 4.033765 4.385132 4.429253 11.351388 4.667880 27 C 4.410508 4.499252 5.185514 11.517951 4.796499 28 C 5.498630 5.081126 6.535057 12.831774 5.648387 29 C 6.191088 5.538909 7.210539 13.923302 6.322367 30 C 5.929520 5.442152 6.691982 13.795938 6.224798 31 C 4.919707 4.885089 5.366957 12.576427 5.447217 32 H 2.100819 2.150900 6.355502 9.658650 1.081856 33 H 3.232641 2.148794 6.166628 12.291529 3.146614 34 H 3.247195 5.033961 1.916718 8.167365 4.388971 35 H 5.086243 6.135699 3.322264 10.948821 6.145619 36 H 6.893204 8.925600 3.350541 7.716918 8.192977 37 H 6.903087 9.111482 4.073285 5.635858 8.104743 38 H 8.093179 10.325036 5.836141 3.492077 9.130527 39 H 6.636657 8.693790 4.891987 3.494869 7.497362 40 H 5.132469 7.224725 2.524708 5.648324 6.224332 41 H 4.199331 4.564550 4.928018 10.709432 4.598701 42 H 7.139667 6.266669 8.283675 14.924778 7.149337 43 H 6.725921 6.112030 7.453352 14.709298 6.993331 44 H 3.260678 3.958121 4.089058 10.982971 4.117751 45 H 2.519284 4.186327 2.765975 9.227463 3.748314 46 H 5.644311 6.975025 2.990954 9.638837 6.676213 47 H 6.640194 7.930152 3.470090 10.544171 7.749320 48 H 6.089320 6.953959 4.179881 11.327725 6.994904 11 12 13 14 15 11 C 0.000000 12 C 2.524565 0.000000 13 C 3.388761 1.554224 0.000000 14 C 4.798775 2.544560 1.566221 0.000000 15 C 5.898190 3.919107 2.563772 1.534438 0.000000 16 C 5.452666 2.969490 2.522874 1.504267 2.481318 17 C 7.212940 4.789304 4.818572 3.915603 4.673140 18 C 6.675767 4.387636 4.271683 3.671104 4.347228 19 C 10.383869 8.973928 8.931725 8.921169 9.263585 20 C 7.392169 5.369037 5.284861 4.934025 5.478673 21 C 8.379507 6.411749 6.530168 6.146772 6.769549 22 C 9.260313 7.492320 7.597167 7.345128 7.885389 23 C 9.265061 7.684522 7.632055 7.544232 7.934378 24 C 8.381289 6.840536 6.600795 6.599561 6.872628 25 C 7.403701 5.641583 5.345197 5.237461 5.562325 26 C 3.317129 2.518118 1.524993 2.537912 2.998429 27 C 3.741875 3.586785 2.534302 3.622929 3.665010 28 C 4.408536 4.728596 3.809564 4.770507 4.656853 29 C 4.714798 5.088783 4.354173 5.125964 5.095357 30 C 4.378863 4.399514 3.851638 4.424460 4.636263 31 C 3.683398 3.113874 2.564737 3.127736 3.616362 32 H 3.131471 4.458967 5.220927 6.634595 7.640523 33 H 1.081069 2.860235 3.594267 4.874961 5.921367 34 H 4.394274 2.661276 1.923745 2.476278 3.072549 35 H 4.912054 2.737923 2.169051 1.093480 2.154571 36 H 8.130974 5.747374 5.877874 4.951785 5.672247 37 H 8.619801 6.563977 6.821776 6.313127 7.047507 38 H 10.096188 8.353193 8.558806 8.276123 8.864129 39 H 8.632721 7.298012 6.942257 7.075433 7.214477 40 H 6.856707 5.154887 4.629056 4.613514 4.790576 41 H 4.029717 3.826517 2.725395 3.862851 3.818091 42 H 5.547660 6.136989 5.438046 6.176697 6.058998 43 H 5.024647 5.080452 4.701003 5.099554 5.348802 44 H 2.722207 1.091211 2.189402 2.814672 4.226145 45 H 3.300999 1.091336 2.177555 2.731169 4.177299 46 H 6.082130 4.225621 2.786889 2.169896 1.092406 47 H 6.849154 4.711693 3.515118 2.171809 1.093040 48 H 5.881387 4.241643 2.830941 2.174930 1.092708 16 17 18 19 20 16 C 0.000000 17 C 2.433321 0.000000 18 C 2.229695 1.371871 0.000000 19 C 7.740755 6.611450 5.699880 0.000000 20 C 3.597256 2.535839 1.469538 4.230437 0.000000 21 C 4.722832 3.029003 2.502969 3.717952 1.403073 22 C 5.979350 4.406670 3.774514 2.452439 2.424829 23 C 6.327856 5.207201 4.270654 1.429236 2.801201 24 C 5.545033 4.944349 3.764555 2.452855 2.425106 25 C 4.161399 3.763888 2.486768 3.718974 1.402459 26 C 3.865336 6.248180 5.757879 10.295887 6.765829 27 C 4.872881 7.237980 6.553767 10.527725 7.370427 28 C 6.127708 8.531068 7.906743 11.862531 8.750320 29 C 6.579260 8.992339 8.555218 12.914394 9.549921 30 C 5.874878 8.222855 7.968384 12.735883 9.099138 31 C 4.533497 6.861069 6.616159 11.495570 7.771083 32 H 6.766650 7.938111 7.054417 8.902588 7.150097 33 H 5.732909 7.627690 7.224648 11.299222 8.088716 34 H 2.431060 4.181524 3.166408 7.104313 3.778836 35 H 2.119283 4.263773 4.332874 9.803785 5.702936 36 H 3.492116 1.080562 2.215685 6.607515 2.940389 37 H 4.829221 2.742005 2.729826 4.583341 2.163138 38 H 6.866915 5.070018 4.648529 2.674750 3.408171 39 H 6.187048 5.883377 4.634019 2.675892 3.408471 40 H 3.783200 4.034598 2.687246 4.593216 2.152228 41 H 4.889328 7.133892 6.273797 9.762186 6.903707 42 H 7.643479 10.059036 9.631592 13.931791 10.620129 43 H 6.520706 8.784627 8.671307 13.631088 9.876852 44 H 3.383728 5.143333 5.012087 9.889190 6.133643 45 H 2.554147 3.924897 3.538970 8.136072 4.485795 46 H 2.767143 4.797975 4.189082 8.574516 5.085192 47 H 2.690778 4.482561 4.395141 9.433944 5.581217 48 H 3.436310 5.707170 5.403770 10.242327 6.526815 21 22 23 24 25 21 C 0.000000 22 C 1.385203 0.000000 23 C 2.411816 1.402741 0.000000 24 C 2.790074 2.427806 1.401745 0.000000 25 C 2.415414 2.790016 2.411793 1.386223 0.000000 26 C 8.038717 9.080456 9.035663 7.927223 6.716367 27 C 8.702545 9.610732 9.366150 8.144271 7.059315 28 C 10.085840 10.994176 10.725084 9.481175 8.420626 29 C 10.849311 11.857324 11.714447 10.524966 9.383025 30 C 10.333164 11.441173 11.461186 10.366238 9.135292 31 C 8.979334 10.111184 10.192693 9.150217 7.887609 32 H 7.922815 8.373474 8.107626 7.346556 6.837444 33 H 9.103566 10.068849 10.130469 9.229314 8.171944 34 H 5.108972 6.003742 5.850934 4.734177 3.541317 35 H 6.804338 8.074434 8.403727 7.546529 6.171363 36 H 2.932344 4.252800 5.275535 5.288167 4.291232 37 H 1.085076 2.133078 3.389864 3.874911 3.403885 38 H 2.147336 1.084662 2.159171 3.410175 3.874649 39 H 3.874843 3.410468 2.158384 1.084778 2.148391 40 H 3.397309 3.874184 3.395171 2.143039 1.084191 41 H 8.253292 9.046862 8.671145 7.397521 6.413864 42 H 11.926515 12.923489 12.751659 11.541534 10.421494 43 H 11.064680 12.224889 12.327787 11.278518 10.014883 44 H 7.098112 8.256965 8.570627 7.793873 6.557332 45 H 5.426009 6.527686 6.827930 6.109301 4.918567 46 H 6.442096 7.429286 7.308235 6.150785 4.920437 47 H 6.779018 7.935143 8.090051 7.124716 5.812747 48 H 7.832578 8.935469 8.935622 7.822568 6.540388 26 27 28 29 30 26 C 0.000000 27 C 1.395910 0.000000 28 C 2.410304 1.386701 0.000000 29 C 2.829280 2.430473 1.386428 0.000000 30 C 2.445868 2.787276 2.383030 1.391386 0.000000 31 C 1.396727 2.380961 2.724299 2.396730 1.385629 32 H 5.638291 5.629432 6.454823 7.218837 7.226502 33 H 3.163235 3.683937 4.097659 4.094852 3.621590 34 H 3.196218 3.611384 4.996521 5.879397 5.636228 35 H 2.765113 4.043005 5.001111 5.058357 4.105297 36 H 7.302316 8.314190 9.602143 10.032831 9.218692 37 H 8.341806 9.146918 10.517387 11.167285 10.526687 38 H 10.058676 10.634544 12.020286 12.854101 12.391847 39 H 8.150254 8.182485 9.464984 10.601095 10.584242 40 H 5.897467 6.123894 7.462348 8.473567 8.317774 41 H 2.147496 1.082750 2.148322 3.405875 3.869937 42 H 3.913246 3.406977 2.148860 1.084163 2.164793 43 H 3.413056 3.871190 3.380956 2.164689 1.084449 44 H 2.742013 3.991973 4.931933 4.989355 4.054718 45 H 3.462761 4.491335 5.717433 6.141307 5.436163 46 H 3.324127 3.653949 4.733632 5.438516 5.221745 47 H 4.007963 4.727078 5.638552 5.958998 5.404778 48 H 2.666614 3.192121 3.927454 4.234300 3.845796 31 32 33 34 35 31 C 0.000000 32 H 6.485885 0.000000 33 H 3.118423 4.162490 0.000000 34 H 4.435591 5.020107 4.971531 0.000000 35 H 2.833863 7.123858 4.783826 3.479599 0.000000 36 H 7.858931 8.741180 8.550647 5.223977 5.207010 37 H 9.149363 8.377509 9.278942 5.637161 6.817711 38 H 11.045741 9.127328 10.908434 7.027143 8.943018 39 H 9.445601 7.402179 9.505403 5.022514 8.084623 40 H 7.129637 6.475860 7.585950 2.757322 5.630155 41 H 3.369531 5.288582 4.240770 3.171406 4.523045 42 H 3.390734 8.002105 4.862015 6.933426 6.065334 43 H 2.136356 8.015613 4.126204 6.557514 4.577488 44 H 2.809095 5.155181 2.682103 3.643059 2.561366 45 H 4.107628 4.597732 3.789303 2.556658 3.021118 46 H 4.247831 7.419810 6.259204 2.651606 3.062893 47 H 4.427760 8.597276 6.840038 3.881778 2.513498 48 H 3.064318 7.889439 5.745000 3.746691 2.475770 36 37 38 39 40 36 H 0.000000 37 H 2.312866 0.000000 38 H 4.712843 2.457189 0.000000 39 H 6.302138 4.959649 4.305822 0.000000 40 H 4.763130 4.300683 4.958828 2.472910 0.000000 41 H 8.210929 8.808440 10.092386 7.334077 5.433699 42 H 11.095616 12.250394 13.925610 11.576175 9.491742 43 H 9.731315 11.175114 13.144400 11.548654 9.238900 44 H 6.034508 7.109548 9.064481 8.308926 6.115129 45 H 4.830498 5.527228 7.346038 6.681094 4.607104 46 H 5.808964 6.878075 8.454568 6.377227 4.041246 47 H 5.372686 6.965346 8.864409 7.543120 5.155854 48 H 6.703279 8.112590 9.924791 8.087700 5.702731 41 42 43 44 45 41 H 0.000000 42 H 4.291289 0.000000 43 H 4.953930 2.522943 0.000000 44 H 4.477061 5.989581 4.533645 0.000000 45 H 4.567111 7.200579 6.087147 1.772236 0.000000 46 H 3.494830 6.393028 6.056471 4.767276 4.408128 47 H 4.896582 6.872469 5.984037 4.909723 4.823196 48 H 3.556775 5.130746 4.542090 4.415796 4.737551 46 47 48 46 H 0.000000 47 H 1.775401 0.000000 48 H 1.774650 1.771091 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2295882 0.0722157 0.0655256 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2351002813 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-53453.chk" B after Tr= -0.000012 -0.000003 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= 40649283. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1279. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 3145 1656. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1279. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2210 1155. Error on total polarization charges = 0.00935 SCF Done: E(RAPF) = -1794.20712089 A.U. after 3 cycles NFock= 3 Conv=0.81D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000049 0.000000234 0.000000015 2 9 0.000000253 0.000000805 0.000000470 3 9 -0.000000022 0.000000697 0.000000089 4 8 -0.000000011 0.000000070 -0.000000109 5 7 0.000000296 0.000000025 0.000000423 6 7 0.000000431 -0.000000413 0.000000419 7 7 0.000000500 -0.000000202 0.000000715 8 7 -0.000000132 -0.000000063 -0.000000212 9 7 -0.000000416 -0.000001668 -0.000000842 10 6 0.000000490 -0.000000362 0.000000470 11 6 0.000000535 0.000000054 0.000000630 12 6 0.000000273 0.000000077 0.000000332 13 6 0.000000075 0.000000345 0.000000131 14 6 -0.000000057 0.000000383 0.000000009 15 6 -0.000000248 0.000000607 -0.000000195 16 6 -0.000000081 0.000000217 -0.000000095 17 6 -0.000000111 -0.000000074 -0.000000214 18 6 -0.000000186 -0.000000278 -0.000000120 19 6 -0.000000544 -0.000001325 -0.000000893 20 6 -0.000000204 -0.000000544 -0.000000364 21 6 -0.000000182 -0.000000748 -0.000000383 22 6 -0.000000108 -0.000001094 -0.000000549 23 6 -0.000000301 -0.000001146 -0.000000557 24 6 -0.000000392 -0.000000919 -0.000000523 25 6 -0.000000269 -0.000000658 -0.000000477 26 6 0.000000101 0.000000518 0.000000221 27 6 0.000000046 0.000000497 0.000000092 28 6 0.000000006 0.000000733 0.000000212 29 6 0.000000161 0.000000967 0.000000349 30 6 0.000000223 0.000000993 0.000000434 31 6 0.000000147 0.000000799 0.000000370 32 1 0.000000490 -0.000000641 0.000000505 33 1 0.000000530 0.000000277 0.000000744 34 1 -0.000000096 -0.000000085 -0.000000039 35 1 0.000000026 0.000000608 0.000000145 36 1 -0.000000094 -0.000000201 -0.000000177 37 1 -0.000000118 -0.000000685 -0.000000278 38 1 -0.000000226 -0.000001188 -0.000000522 39 1 -0.000000451 -0.000000975 -0.000000720 40 1 -0.000000332 -0.000000472 -0.000000505 41 1 -0.000000063 0.000000318 -0.000000013 42 1 0.000000155 0.000001135 0.000000414 43 1 0.000000280 0.000001184 0.000000581 44 1 0.000000345 0.000000293 0.000000475 45 1 0.000000234 -0.000000027 0.000000328 46 1 -0.000000332 0.000000446 -0.000000342 47 1 -0.000000336 0.000000692 -0.000000293 48 1 -0.000000235 0.000000794 -0.000000152 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001668 RMS 0.000000497 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000186 RMS 0.000000030 Search for a local minimum. Step number 120 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 21 120 DE= -2.59D-11 DEPred=-4.73D-12 R= 5.48D+00 Trust test= 5.48D+00 RLast= 4.86D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 ITU= -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 ITU= 0 -1 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 -1 0 0 0 -1 -1 ITU= 0 -1 0 -1 0 -1 -1 0 0 0 -1 -1 0 0 0 -1 0 -1 0 -1 ITU= 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 0 0 -1 0 0 -1 0 0 Eigenvalues --- 0.00222 0.00286 0.00302 0.00402 0.00504 Eigenvalues --- 0.00813 0.00948 0.01268 0.01473 0.01637 Eigenvalues --- 0.01795 0.01929 0.02049 0.02068 0.02079 Eigenvalues --- 0.02129 0.02143 0.02154 0.02175 0.02186 Eigenvalues --- 0.02195 0.02202 0.02213 0.02229 0.02234 Eigenvalues --- 0.02255 0.02268 0.02290 0.02305 0.02413 Eigenvalues --- 0.02476 0.02502 0.03123 0.04586 0.04694 Eigenvalues --- 0.04884 0.05088 0.05497 0.05563 0.05582 Eigenvalues --- 0.05801 0.06104 0.06284 0.06627 0.07318 Eigenvalues --- 0.07400 0.08459 0.08638 0.09900 0.12600 Eigenvalues --- 0.15078 0.15507 0.15784 0.15944 0.15959 Eigenvalues --- 0.15994 0.16001 0.16002 0.16011 0.16021 Eigenvalues --- 0.16026 0.16121 0.16191 0.16967 0.18637 Eigenvalues --- 0.19119 0.19349 0.20690 0.21998 0.22062 Eigenvalues --- 0.22355 0.22818 0.23015 0.23409 0.23760 Eigenvalues --- 0.23982 0.24477 0.24678 0.24852 0.24981 Eigenvalues --- 0.25087 0.25173 0.25808 0.26404 0.26583 Eigenvalues --- 0.27226 0.28521 0.29405 0.30088 0.31096 Eigenvalues --- 0.32188 0.33623 0.34445 0.34502 0.34532 Eigenvalues --- 0.34671 0.34741 0.34816 0.34997 0.35354 Eigenvalues --- 0.35415 0.35439 0.35466 0.35496 0.35577 Eigenvalues --- 0.35686 0.35982 0.36126 0.36543 0.37110 Eigenvalues --- 0.39627 0.40892 0.41299 0.42137 0.42340 Eigenvalues --- 0.42872 0.44216 0.45320 0.45568 0.46570 Eigenvalues --- 0.46785 0.46879 0.47225 0.47366 0.47549 Eigenvalues --- 0.47935 0.48504 0.49181 0.51298 0.51475 Eigenvalues --- 0.52637 0.53756 0.54057 0.56218 0.59269 Eigenvalues --- 0.65091 0.67583 1.26679 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 120 119 118 117 116 115 114 113 112 111 RFO step: Lambda=-1.74040109D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.21648122D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001826 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28399 0.00000 0.00000 0.00000 0.00000 3.28399 R2 3.24078 -0.00000 0.00000 0.00000 0.00000 3.24078 R3 2.56039 -0.00000 0.00000 0.00000 0.00000 2.56040 R4 2.54003 0.00000 0.00000 0.00000 0.00000 2.54003 R5 2.65202 0.00000 0.00000 0.00000 0.00000 2.65202 R6 1.84701 0.00000 0.00000 0.00000 0.00000 1.84701 R7 2.55187 0.00000 0.00000 0.00000 0.00000 2.55187 R8 2.54375 -0.00000 0.00000 -0.00000 -0.00000 2.54375 R9 2.73198 0.00000 0.00000 0.00000 0.00000 2.73198 R10 2.49770 0.00000 0.00000 -0.00000 -0.00000 2.49770 R11 2.56659 -0.00000 0.00000 0.00000 0.00000 2.56659 R12 2.49786 -0.00000 0.00000 -0.00000 -0.00000 2.49786 R13 2.46561 0.00000 0.00000 -0.00000 -0.00000 2.46561 R14 2.60519 0.00000 0.00000 -0.00000 -0.00000 2.60519 R15 2.19787 0.00000 0.00000 -0.00000 -0.00000 2.19787 R16 2.04441 -0.00000 0.00000 -0.00000 -0.00000 2.04441 R17 2.04293 -0.00000 0.00000 0.00000 0.00000 2.04293 R18 2.93706 -0.00000 0.00000 -0.00000 -0.00000 2.93706 R19 2.06209 0.00000 0.00000 0.00000 0.00000 2.06209 R20 2.06233 0.00000 0.00000 0.00000 0.00000 2.06233 R21 2.95973 0.00000 0.00000 0.00000 0.00000 2.95973 R22 2.88182 0.00000 0.00000 -0.00000 -0.00000 2.88182 R23 2.89967 -0.00000 0.00000 -0.00000 -0.00000 2.89967 R24 2.84265 -0.00000 0.00000 -0.00000 -0.00000 2.84265 R25 2.06638 0.00000 0.00000 0.00000 0.00000 2.06638 R26 2.06435 0.00000 0.00000 -0.00000 -0.00000 2.06435 R27 2.06555 0.00000 0.00000 0.00000 0.00000 2.06555 R28 2.06492 0.00000 0.00000 0.00000 0.00000 2.06492 R29 2.59246 -0.00000 0.00000 -0.00000 -0.00000 2.59246 R30 2.04197 -0.00000 0.00000 0.00000 0.00000 2.04197 R31 2.77702 -0.00000 0.00000 0.00000 0.00000 2.77702 R32 2.70086 -0.00000 0.00000 -0.00000 -0.00000 2.70086 R33 2.65142 -0.00000 0.00000 -0.00000 -0.00000 2.65142 R34 2.65026 -0.00000 0.00000 0.00000 0.00000 2.65026 R35 2.61765 -0.00000 0.00000 0.00000 0.00000 2.61765 R36 2.05050 0.00000 0.00000 0.00000 0.00000 2.05050 R37 2.65080 -0.00000 0.00000 -0.00000 -0.00000 2.65080 R38 2.04971 -0.00000 0.00000 -0.00000 -0.00000 2.04971 R39 2.64891 -0.00000 0.00000 -0.00000 -0.00000 2.64891 R40 2.61958 -0.00000 0.00000 -0.00000 -0.00000 2.61958 R41 2.04993 -0.00000 0.00000 -0.00000 -0.00000 2.04993 R42 2.04882 0.00000 0.00000 0.00000 0.00000 2.04882 R43 2.63789 0.00000 0.00000 0.00000 0.00000 2.63789 R44 2.63943 0.00000 0.00000 -0.00000 -0.00000 2.63943 R45 2.62049 -0.00000 0.00000 -0.00000 -0.00000 2.62049 R46 2.04610 -0.00000 0.00000 -0.00000 -0.00000 2.04610 R47 2.61997 -0.00000 0.00000 0.00000 0.00000 2.61997 R48 2.62934 -0.00000 0.00000 -0.00000 -0.00000 2.62934 R49 2.04877 -0.00000 0.00000 -0.00000 -0.00000 2.04877 R50 2.61846 0.00000 0.00000 0.00000 0.00000 2.61846 R51 2.04931 0.00000 0.00000 0.00000 0.00000 2.04931 A1 1.56409 0.00000 0.00000 -0.00000 -0.00000 1.56409 A2 1.85758 -0.00000 0.00000 0.00000 0.00000 1.85758 A3 1.91338 -0.00000 0.00000 -0.00000 -0.00000 1.91338 A4 2.11061 0.00000 0.00000 0.00000 0.00000 2.11061 A5 2.25878 -0.00000 0.00000 -0.00000 -0.00000 2.25878 A6 1.78734 -0.00000 0.00000 0.00000 0.00000 1.78734 A7 1.78476 0.00000 0.00000 -0.00000 -0.00000 1.78476 A8 1.96107 0.00000 0.00000 -0.00000 -0.00000 1.96107 A9 2.01072 -0.00000 0.00000 -0.00000 -0.00000 2.01072 A10 2.12132 -0.00000 0.00000 0.00000 0.00000 2.12132 A11 2.15113 0.00000 0.00000 -0.00000 -0.00000 2.15113 A12 1.92858 0.00000 0.00000 0.00000 0.00000 1.92858 A13 2.14607 -0.00000 0.00000 -0.00000 -0.00000 2.14607 A14 2.20848 0.00000 0.00000 -0.00000 -0.00000 2.20848 A15 1.96939 0.00000 0.00000 0.00000 0.00000 1.96939 A16 1.89858 -0.00000 0.00000 -0.00000 -0.00000 1.89858 A17 1.85784 -0.00000 0.00000 0.00000 0.00000 1.85784 A18 1.92835 -0.00000 0.00000 -0.00000 -0.00000 1.92835 A19 1.91199 -0.00000 0.00000 0.00000 0.00000 1.91199 A20 1.89515 0.00000 0.00000 0.00000 0.00000 1.89515 A21 1.91794 0.00000 0.00000 0.00000 0.00000 1.91794 A22 1.92584 0.00000 0.00000 -0.00000 -0.00000 1.92584 A23 1.87165 -0.00000 0.00000 -0.00000 -0.00000 1.87165 A24 1.90699 -0.00000 0.00000 -0.00000 -0.00000 1.90699 A25 1.91502 0.00000 0.00000 -0.00000 -0.00000 1.91502 A26 1.92623 0.00000 0.00000 0.00000 0.00000 1.92623 A27 1.94689 0.00000 0.00000 -0.00000 -0.00000 1.94689 A28 1.92833 -0.00000 0.00000 -0.00000 -0.00000 1.92833 A29 1.88421 -0.00000 0.00000 0.00000 0.00000 1.88421 A30 1.91082 0.00000 0.00000 0.00000 0.00000 1.91082 A31 1.90224 -0.00000 0.00000 -0.00000 -0.00000 1.90224 A32 1.89015 -0.00000 0.00000 0.00000 0.00000 1.89015 A33 1.92431 -0.00000 0.00000 0.00000 0.00000 1.92431 A34 1.92629 0.00000 0.00000 -0.00000 -0.00000 1.92629 A35 1.93096 -0.00000 0.00000 -0.00000 -0.00000 1.93095 A36 1.89643 0.00000 0.00000 0.00000 0.00000 1.89643 A37 1.89567 0.00000 0.00000 -0.00000 -0.00000 1.89567 A38 1.88930 0.00000 0.00000 0.00000 0.00000 1.88930 A39 1.98177 -0.00000 0.00000 0.00000 0.00000 1.98177 A40 2.14274 0.00000 0.00000 0.00000 0.00000 2.14274 A41 2.15838 0.00000 0.00000 -0.00000 -0.00000 2.15838 A42 1.92822 0.00000 0.00000 -0.00000 -0.00000 1.92822 A43 2.10590 0.00000 0.00000 0.00000 0.00000 2.10590 A44 2.24879 -0.00000 0.00000 -0.00000 -0.00000 2.24879 A45 1.98955 -0.00000 0.00000 0.00000 0.00000 1.98955 A46 2.08860 -0.00000 0.00000 -0.00000 -0.00000 2.08860 A47 2.20493 0.00000 0.00000 -0.00000 -0.00000 2.20493 A48 2.11548 -0.00000 0.00000 -0.00000 -0.00000 2.11548 A49 2.09345 0.00000 0.00000 -0.00000 -0.00000 2.09345 A50 2.07426 -0.00000 0.00000 0.00000 0.00000 2.07426 A51 2.10897 -0.00000 0.00000 -0.00000 -0.00000 2.10897 A52 2.09847 -0.00000 0.00000 -0.00000 -0.00000 2.09847 A53 2.07560 0.00000 0.00000 0.00000 0.00000 2.07560 A54 2.09063 0.00000 0.00000 -0.00000 -0.00000 2.09063 A55 2.09951 -0.00000 0.00000 -0.00000 -0.00000 2.09951 A56 2.09301 0.00000 0.00000 0.00000 0.00000 2.09301 A57 2.09417 -0.00000 0.00000 0.00000 0.00000 2.09417 A58 2.09597 -0.00000 0.00000 -0.00000 -0.00000 2.09597 A59 2.09304 0.00000 0.00000 0.00000 0.00000 2.09304 A60 2.09057 0.00000 0.00000 -0.00000 -0.00000 2.09057 A61 2.09303 0.00000 0.00000 -0.00000 -0.00000 2.09303 A62 2.09958 -0.00000 0.00000 0.00000 0.00000 2.09958 A63 2.10886 -0.00000 0.00000 -0.00000 -0.00000 2.10886 A64 2.08274 0.00000 0.00000 -0.00000 -0.00000 2.08274 A65 2.09156 0.00000 0.00000 0.00000 0.00000 2.09156 A66 2.09976 -0.00000 0.00000 0.00000 0.00000 2.09976 A67 2.14152 0.00000 0.00000 0.00000 0.00000 2.14152 A68 2.04182 -0.00000 0.00000 -0.00000 -0.00000 2.04182 A69 2.09510 -0.00000 0.00000 -0.00000 -0.00000 2.09510 A70 2.08655 -0.00000 0.00000 0.00000 0.00000 2.08655 A71 2.10154 0.00000 0.00000 -0.00000 -0.00000 2.10154 A72 2.07013 -0.00000 0.00000 -0.00000 -0.00000 2.07013 A73 2.07623 -0.00000 0.00000 -0.00000 -0.00000 2.07623 A74 2.13682 0.00000 0.00000 0.00000 0.00000 2.13682 A75 2.06226 0.00000 0.00000 -0.00000 -0.00000 2.06226 A76 2.10090 -0.00000 0.00000 0.00000 0.00000 2.10090 A77 2.12003 -0.00000 0.00000 0.00000 0.00000 2.12003 A78 2.08259 0.00000 0.00000 0.00000 0.00000 2.08259 A79 2.11945 0.00000 0.00000 0.00000 0.00000 2.11945 A80 2.08114 -0.00000 0.00000 -0.00000 -0.00000 2.08114 A81 2.08334 0.00000 0.00000 0.00000 0.00000 2.08334 A82 2.05206 0.00000 0.00000 -0.00000 -0.00000 2.05206 A83 2.14778 -0.00000 0.00000 0.00000 0.00000 2.14778 A84 3.14103 0.00000 0.00000 0.00000 0.00000 3.14103 A85 3.14245 -0.00000 0.00000 -0.00000 -0.00000 3.14245 D1 0.00082 0.00000 0.00000 0.00000 0.00000 0.00082 D2 3.11686 0.00000 0.00000 0.00000 0.00000 3.11687 D3 0.00676 -0.00000 0.00000 -0.00000 -0.00000 0.00676 D4 -3.11186 -0.00000 0.00000 0.00000 0.00000 -3.11186 D5 1.27053 -0.00000 0.00000 -0.00000 -0.00000 1.27052 D6 -0.83348 0.00000 0.00000 -0.00000 -0.00000 -0.83348 D7 -2.93207 -0.00000 0.00000 -0.00000 -0.00000 -2.93207 D8 0.00187 0.00000 0.00000 0.00000 0.00000 0.00187 D9 3.11518 0.00000 0.00000 0.00000 0.00000 3.11518 D10 -0.00285 -0.00000 0.00000 -0.00000 -0.00000 -0.00285 D11 -3.13384 0.00000 0.00000 0.00000 0.00000 -3.13384 D12 -3.11304 -0.00000 0.00000 -0.00000 -0.00000 -3.11304 D13 0.03915 0.00000 0.00000 -0.00000 -0.00000 0.03915 D14 -1.56342 0.00000 0.00000 0.00001 0.00001 -1.56341 D15 2.57340 0.00000 0.00000 0.00001 0.00001 2.57341 D16 0.53431 0.00000 0.00000 0.00001 0.00001 0.53432 D17 1.54369 0.00000 0.00000 0.00001 0.00001 1.54370 D18 -0.60268 0.00000 0.00000 0.00001 0.00001 -0.60266 D19 -2.64177 0.00000 0.00000 0.00001 0.00001 -2.64175 D20 -0.00034 0.00000 0.00000 -0.00000 -0.00000 -0.00034 D21 3.13367 -0.00000 0.00000 -0.00000 -0.00000 3.13367 D22 -0.00129 -0.00000 0.00000 0.00000 0.00000 -0.00129 D23 -3.13516 -0.00000 0.00000 -0.00000 -0.00000 -3.13516 D24 0.00243 0.00000 0.00000 0.00000 0.00000 0.00243 D25 3.13295 -0.00000 0.00000 -0.00000 -0.00000 3.13295 D26 -0.00822 -0.00000 0.00000 -0.00000 -0.00000 -0.00822 D27 -3.12400 -0.00000 0.00000 -0.00000 -0.00000 -3.12400 D28 0.01375 0.00000 0.00000 0.00000 0.00000 0.01375 D29 3.14111 0.00000 0.00000 -0.00000 -0.00000 3.14111 D30 0.92107 0.00000 0.00000 0.00000 0.00000 0.92107 D31 3.03642 0.00000 0.00000 0.00000 0.00000 3.03642 D32 -1.13276 0.00000 0.00000 0.00000 0.00000 -1.13276 D33 3.05077 0.00000 0.00000 0.00000 0.00000 3.05077 D34 -1.11706 0.00000 0.00000 0.00000 0.00000 -1.11706 D35 0.99694 0.00000 0.00000 0.00000 0.00000 0.99694 D36 -1.14530 0.00000 0.00000 0.00000 0.00000 -1.14529 D37 0.97006 -0.00000 0.00000 0.00000 0.00000 0.97006 D38 3.08406 0.00000 0.00000 0.00000 0.00000 3.08406 D39 -1.05489 -0.00000 0.00000 0.00000 0.00000 -1.05488 D40 1.07487 0.00000 0.00000 0.00000 0.00000 1.07487 D41 3.13880 -0.00000 0.00000 0.00000 0.00000 3.13880 D42 3.11775 0.00000 0.00000 0.00000 0.00000 3.11775 D43 -1.03568 0.00000 0.00000 0.00000 0.00000 -1.03568 D44 1.02825 0.00000 0.00000 0.00000 0.00000 1.02825 D45 1.01057 0.00000 0.00000 0.00000 0.00000 1.01057 D46 3.14033 0.00000 0.00000 0.00000 0.00000 3.14033 D47 -1.07893 -0.00000 0.00000 0.00000 0.00000 -1.07893 D48 -0.01249 -0.00000 0.00000 -0.00000 -0.00000 -0.01249 D49 -3.14008 -0.00000 0.00000 -0.00000 -0.00000 -3.14008 D50 2.06998 0.00000 0.00000 -0.00000 -0.00000 2.06998 D51 -1.05761 0.00000 0.00000 -0.00000 -0.00000 -1.05761 D52 -2.11083 -0.00000 0.00000 -0.00000 -0.00000 -2.11083 D53 1.04477 -0.00000 0.00000 -0.00000 -0.00000 1.04477 D54 1.00718 -0.00000 0.00000 0.00000 0.00000 1.00718 D55 3.10242 -0.00000 0.00000 0.00000 0.00000 3.10242 D56 -1.09013 -0.00000 0.00000 0.00000 0.00000 -1.09013 D57 -1.13264 0.00000 0.00000 0.00000 0.00000 -1.13264 D58 0.96261 0.00000 0.00000 0.00000 0.00000 0.96261 D59 3.05324 0.00000 0.00000 0.00000 0.00000 3.05324 D60 3.08600 -0.00000 0.00000 0.00000 0.00000 3.08600 D61 -1.10194 -0.00000 0.00000 0.00000 0.00000 -1.10194 D62 0.98869 -0.00000 0.00000 0.00000 0.00000 0.98869 D63 2.36178 -0.00000 0.00000 -0.00001 -0.00001 2.36177 D64 -0.80795 -0.00000 0.00000 -0.00000 -0.00000 -0.80795 D65 -1.77057 -0.00000 0.00000 -0.00001 -0.00001 -1.77058 D66 1.34288 -0.00000 0.00000 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0.00000 3.14057 D85 0.00632 -0.00000 0.00000 0.00000 0.00000 0.00632 D86 3.13841 -0.00000 0.00000 -0.00000 -0.00000 3.13841 D87 -3.11651 0.00000 0.00000 0.00000 0.00000 -3.11651 D88 0.01558 0.00000 0.00000 0.00000 0.00000 0.01558 D89 3.13927 0.00000 0.00000 0.00000 0.00000 3.13927 D90 0.00104 0.00000 0.00000 0.00000 0.00000 0.00104 D91 0.00714 0.00000 0.00000 0.00000 0.00000 0.00714 D92 -3.13109 0.00000 0.00000 0.00000 0.00000 -3.13109 D93 3.14085 0.00000 0.00000 0.00000 0.00000 3.14085 D94 0.00279 0.00000 0.00000 0.00000 0.00000 0.00279 D95 -0.00411 0.00000 0.00000 -0.00000 -0.00000 -0.00411 D96 3.14101 0.00000 0.00000 -0.00000 -0.00000 3.14101 D97 -0.00013 -0.00000 0.00000 -0.00000 -0.00000 -0.00013 D98 -3.13335 0.00000 0.00000 -0.00000 -0.00000 -3.13335 D99 3.13792 -0.00000 0.00000 -0.00000 -0.00000 3.13792 D100 0.00470 0.00000 0.00000 -0.00000 -0.00000 0.00470 D101 -3.12829 0.00000 0.00000 -0.00000 -0.00000 -3.12829 D102 0.01275 0.00000 0.00000 -0.00000 -0.00000 0.01275 D103 0.00008 0.00000 0.00000 -0.00000 -0.00000 0.00008 D104 3.14111 -0.00000 0.00000 -0.00000 -0.00000 3.14111 D105 -0.01083 -0.00000 0.00000 0.00000 0.00000 -0.01083 D106 3.12856 -0.00000 0.00000 0.00000 0.00000 3.12856 D107 -3.13886 -0.00000 0.00000 0.00000 0.00000 -3.13885 D108 0.00054 -0.00000 0.00000 0.00000 0.00000 0.00054 D109 3.14109 -0.00000 0.00000 0.00000 0.00000 3.14109 D110 -0.00063 -0.00000 0.00000 -0.00000 -0.00000 -0.00063 D111 0.00006 0.00000 0.00000 -0.00000 -0.00000 0.00006 D112 3.14153 0.00000 0.00000 -0.00000 -0.00000 3.14153 D113 -3.14116 0.00000 0.00000 0.00000 0.00000 -3.14116 D114 0.00016 0.00000 0.00000 0.00000 0.00000 0.00016 D115 0.00055 -0.00000 0.00000 0.00000 0.00000 0.00055 D116 -3.14131 0.00000 0.00000 0.00000 0.00000 -3.14131 D117 0.00006 0.00000 0.00000 -0.00000 -0.00000 0.00006 D118 -3.14080 0.00000 0.00000 -0.00000 -0.00000 -3.14080 D119 -3.14126 0.00000 0.00000 -0.00000 -0.00000 -3.14126 D120 0.00106 0.00000 0.00000 -0.00000 -0.00000 0.00106 D121 3.13882 -0.00000 0.00000 -0.00000 -0.00000 3.13882 D122 -0.00061 -0.00000 0.00000 -0.00000 -0.00000 -0.00061 D123 -0.00349 0.00000 0.00000 -0.00000 -0.00000 -0.00349 D124 3.14026 -0.00000 0.00000 -0.00000 -0.00000 3.14026 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 0.000018 0.000004 NO Predicted change in Energy=-7.332186D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965003 7.977805 6.696177 2 9 0 -2.000555 10.814031 2.790446 3 9 0 2.384595 9.355882 -0.047431 4 8 0 1.084288 8.430108 4.473324 5 7 0 1.112230 11.209733 5.093616 6 7 0 2.117110 10.937276 5.953583 7 7 0 2.694588 12.634683 4.573027 8 7 0 -0.488043 7.380426 6.491697 9 7 0 3.764720 4.202461 11.976112 10 6 0 3.038849 11.816505 5.600999 11 6 0 1.474408 12.219255 4.280185 12 6 0 -0.110570 10.438698 5.111384 13 6 0 -0.053997 9.196425 4.179093 14 6 0 -1.351650 8.342113 4.377329 15 6 0 -1.365900 7.116374 3.454367 16 6 0 -1.473549 7.894168 5.808169 17 6 0 -2.183208 7.277921 8.052646 18 6 0 -0.863213 7.031635 7.771602 19 6 0 2.980865 4.684899 11.265098 20 6 0 0.124512 6.436283 8.682369 21 6 0 -0.109831 6.366586 10.063976 22 6 0 0.820471 5.791124 10.913782 23 6 0 2.016710 5.277018 10.391875 24 6 0 2.266416 5.348564 9.014407 25 6 0 1.326435 5.923411 8.173218 26 6 0 0.067775 9.647530 2.727445 27 6 0 1.184459 9.289986 1.969985 28 6 0 1.297015 9.716452 0.655300 29 6 0 0.330567 10.498862 0.042114 30 6 0 -0.788110 10.862855 0.785097 31 6 0 -0.898399 10.436318 2.098821 32 1 0 3.991811 11.872395 6.110069 33 1 0 0.826364 12.616685 3.511549 34 1 0 0.907648 7.989445 5.327672 35 1 0 -2.211410 8.975224 4.141364 36 1 0 -2.733401 7.070025 8.959112 37 1 0 -1.019814 6.780999 10.485381 38 1 0 0.631587 5.744556 11.980856 39 1 0 3.191745 4.951478 8.610882 40 1 0 1.515243 5.972315 7.106715 41 1 0 1.959311 8.679505 2.416377 42 1 0 0.452555 10.813422 -0.988215 43 1 0 -1.576569 11.472909 0.358253 44 1 0 -0.940314 11.089420 4.830619 45 1 0 -0.256498 10.114572 6.143207 46 1 0 -0.483918 6.497373 3.634077 47 1 0 -2.259245 6.513437 3.636406 48 1 0 -1.368437 7.423865 2.405818 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.922303 0.000000 3 F 8.717427 5.423033 0.000000 4 O 4.641381 4.246342 4.794275 0.000000 5 N 5.444023 3.892377 5.611242 2.848132 0.000000 6 N 5.927713 5.193822 6.211644 3.089301 1.350393 7 N 7.630547 5.341978 5.674087 4.503494 2.192111 8 N 2.556170 5.270350 7.410443 2.765482 4.379394 9 N 9.349872 12.701484 13.154013 9.019399 10.173806 10 C 7.209804 5.856600 6.195763 4.069354 2.082660 11 C 6.598127 4.033527 5.268358 3.814070 1.346097 12 C 4.088441 3.016566 5.831955 2.422652 1.445700 13 C 4.036670 2.886880 4.882178 1.403391 2.499969 14 C 2.848277 3.008264 5.879265 2.439416 3.847988 15 C 3.715982 3.810019 5.598589 2.961012 5.058048 16 C 1.737811 4.232019 7.163096 2.934549 4.264951 17 C 1.714949 6.342569 9.528588 4.981528 5.922408 18 C 2.543481 6.357041 8.779957 4.077637 5.341393 19 C 8.189726 11.584494 12.253445 7.984472 9.173464 20 C 3.983259 7.641684 9.478472 4.755267 6.053144 21 C 4.700011 8.732630 10.835063 6.077782 7.046558 22 C 6.074503 9.958733 11.631946 6.965152 7.957436 23 C 6.765346 10.226371 11.213901 6.770572 8.005420 24 C 6.297210 9.317514 9.909060 5.613803 7.145492 25 C 4.981830 7.997578 8.971100 4.475644 6.121685 26 C 5.266551 2.375434 3.626658 2.358708 3.021610 27 C 6.424698 3.624940 2.348326 2.648797 3.667112 28 C 7.594727 4.078909 1.344125 4.034506 4.686436 29 C 7.841751 3.617567 2.352329 4.948075 5.160814 30 C 6.928436 2.343892 3.609727 4.798661 4.721752 31 C 5.608103 1.354903 4.068389 3.687029 3.689117 32 H 7.994287 6.931701 6.843302 4.793951 3.124786 33 H 6.784948 3.429435 5.072204 4.303366 2.136391 34 H 4.107355 4.782619 5.739360 0.977393 3.235257 35 H 2.844260 2.291430 6.230102 3.356930 4.116600 36 H 2.449201 7.253074 10.608339 6.045402 6.846030 37 H 4.424272 8.742953 11.364865 6.579639 7.295919 38 H 6.771314 10.820877 12.680473 7.986249 8.805297 39 H 7.122520 9.757406 9.747648 5.801864 7.474041 40 H 4.925762 7.377887 7.961538 3.627839 5.625436 41 H 6.561854 4.514052 2.590116 2.249198 3.779842 42 H 8.875264 4.505112 2.596590 5.992302 6.130326 43 H 7.369721 2.555279 4.509679 5.768241 5.451840 44 H 4.154735 2.315655 6.152686 3.361341 2.072818 45 H 3.493930 3.843434 6.773107 2.724636 2.043144 46 H 4.209978 4.652466 5.472928 2.626608 5.185005 47 H 3.464776 4.390635 6.573842 3.943764 5.962005 48 H 4.611188 3.469977 4.882251 3.361988 5.264101 6 7 8 9 10 6 N 0.000000 7 N 2.262875 0.000000 8 N 4.441573 6.435654 0.000000 9 N 9.183856 11.271789 7.633103 0.000000 10 C 1.321727 1.358182 5.736820 9.957038 0.000000 11 C 2.203814 1.321808 5.670649 11.346445 2.086681 12 C 2.433195 3.602927 3.376504 10.051518 3.472307 13 C 3.300467 4.419448 2.972269 10.015777 4.295618 14 C 4.609961 5.902244 2.478146 10.052634 5.731077 15 C 5.742537 6.941952 3.172654 10.365052 6.789777 16 C 4.708979 6.432062 1.304747 8.894475 5.982423 17 C 6.024092 8.037135 2.306655 7.760792 7.340245 18 C 5.238468 7.367698 1.378609 6.862937 6.544660 19 C 8.249271 10.395423 6.487260 1.163064 9.107424 20 C 5.628113 7.868427 2.462858 5.393498 6.850911 21 C 6.538028 8.792288 3.732572 4.832375 7.715825 22 C 7.264140 9.515870 4.877799 3.510128 8.333791 23 C 7.193542 9.404986 5.090138 2.592299 8.170811 24 C 6.373746 8.543812 4.252008 3.511433 7.354064 25 C 5.539927 7.737854 2.871017 4.834139 6.654113 26 C 4.033755 4.385134 4.429253 11.351388 4.667874 27 C 4.410494 4.499257 5.185514 11.517952 4.796491 28 C 5.498615 5.081129 6.535058 12.831775 5.648376 29 C 6.191074 5.538907 7.210539 13.923303 6.322355 30 C 5.929510 5.442147 6.691982 13.795938 6.224787 31 C 4.919699 4.885085 5.366956 12.576427 5.447209 32 H 2.100819 2.150900 6.355511 9.658671 1.081856 33 H 3.232641 2.148794 6.166632 12.291538 3.146614 34 H 3.247194 5.033973 1.916719 8.167365 4.388976 35 H 5.086244 6.135698 3.322264 10.948821 6.145620 36 H 6.893207 8.925594 3.350540 7.716915 8.192977 37 H 6.903052 9.111440 4.073280 5.635858 8.104706 38 H 8.093154 10.325006 5.836138 3.492077 9.130501 39 H 6.636705 8.693853 4.891990 3.494868 7.497423 40 H 5.132523 7.224789 2.524713 5.648324 6.224396 41 H 4.199317 4.564560 4.928020 10.709433 4.598695 42 H 7.139653 6.266667 8.283675 14.924779 7.149325 43 H 6.725912 6.112022 7.453351 14.709298 6.993321 44 H 3.260680 3.958118 4.089054 10.982969 4.117751 45 H 2.519289 4.186327 2.765974 9.227461 3.748317 46 H 5.644306 6.975034 2.990951 9.638832 6.676214 47 H 6.640192 7.930156 3.470089 10.544168 7.749320 48 H 6.089313 6.953962 4.179879 11.327721 6.994901 11 12 13 14 15 11 C 0.000000 12 C 2.524565 0.000000 13 C 3.388767 1.554223 0.000000 14 C 4.798777 2.544559 1.566221 0.000000 15 C 5.898196 3.919106 2.563772 1.534438 0.000000 16 C 5.452666 2.969488 2.522874 1.504266 2.481318 17 C 7.212933 4.789297 4.818570 3.915603 4.673143 18 C 6.675766 4.387631 4.271682 3.671104 4.347228 19 C 10.383878 8.973927 8.931725 8.921168 9.263582 20 C 7.392172 5.369034 5.284860 4.934025 5.478673 21 C 8.379486 6.411729 6.530157 6.146769 6.769551 22 C 9.260298 7.492303 7.597158 7.345125 7.885390 23 C 9.265069 7.684521 7.632054 7.544231 7.934376 24 C 8.381320 6.840550 6.600804 6.599563 6.872622 25 C 7.403732 5.641598 5.345208 5.237464 5.562319 26 C 3.317135 2.518118 1.524993 2.537912 2.998431 27 C 3.741886 3.586785 2.534301 3.622929 3.665011 28 C 4.408546 4.728596 3.809564 4.770507 4.656855 29 C 4.714802 5.088783 4.354173 5.125964 5.095359 30 C 4.378863 4.399514 3.851638 4.424460 4.636265 31 C 3.683398 3.113874 2.564737 3.127735 3.616364 32 H 3.131471 4.458968 5.220925 6.634595 7.640521 33 H 1.081070 2.860234 3.594277 4.874965 5.921377 34 H 4.394285 2.661276 1.923746 2.476278 3.072548 35 H 4.912053 2.737924 2.169052 1.093480 2.154570 36 H 8.130965 5.747366 5.877871 4.951786 5.672251 37 H 8.619758 6.563943 6.821756 6.313121 7.047512 38 H 10.096158 8.353168 8.558793 8.276119 8.864133 39 H 8.632772 7.298038 6.942274 7.075437 7.214468 40 H 6.856763 5.154919 4.629078 4.613519 4.790564 41 H 4.029732 3.826516 2.725396 3.862852 3.818092 42 H 5.547665 6.136989 5.438046 6.176697 6.058999 43 H 5.024643 5.080453 4.701002 5.099554 5.348803 44 H 2.722202 1.091211 2.189401 2.814670 4.226144 45 H 3.300997 1.091336 2.177555 2.731170 4.177299 46 H 6.082140 4.225620 2.786890 2.169896 1.092406 47 H 6.849159 4.711692 3.515118 2.171809 1.093040 48 H 5.881393 4.241643 2.830940 2.174930 1.092708 16 17 18 19 20 16 C 0.000000 17 C 2.433321 0.000000 18 C 2.229695 1.371871 0.000000 19 C 7.740754 6.611449 5.699879 0.000000 20 C 3.597256 2.535838 1.469538 4.230436 0.000000 21 C 4.722830 3.029005 2.502969 3.717951 1.403073 22 C 5.979348 4.406671 3.774514 2.452439 2.424829 23 C 6.327855 5.207199 4.270653 1.429236 2.801201 24 C 5.545034 4.944346 3.764555 2.452854 2.425106 25 C 4.161400 3.763885 2.486768 3.718974 1.402459 26 C 3.865336 6.248179 5.757878 10.295887 6.765828 27 C 4.872882 7.237980 6.553767 10.527726 7.370427 28 C 6.127708 8.531068 7.906742 11.862533 8.750320 29 C 6.579260 8.992338 8.555217 12.914394 9.549921 30 C 5.874877 8.222853 7.968383 12.735883 9.099138 31 C 4.533496 6.861067 6.616157 11.495570 7.771082 32 H 6.766654 7.938115 7.054425 8.902608 7.150108 33 H 5.732908 7.627679 7.224645 11.299230 8.088716 34 H 2.431061 4.181524 3.166408 7.104313 3.778836 35 H 2.119283 4.263773 4.332874 9.803784 5.702936 36 H 3.492117 1.080562 2.215685 6.607512 2.940388 37 H 4.829217 2.742010 2.729825 4.583341 2.163138 38 H 6.866912 5.070021 4.648529 2.674750 3.408171 39 H 6.187050 5.883374 4.634019 2.675891 3.408471 40 H 3.783202 4.034592 2.687245 4.593216 2.152228 41 H 4.889329 7.133893 6.273798 9.762187 6.903708 42 H 7.643479 10.059035 9.631591 13.931792 10.620129 43 H 6.520705 8.784624 8.671305 13.631087 9.876851 44 H 3.383723 5.143323 5.012079 9.889188 6.133638 45 H 2.554145 3.924889 3.538964 8.136069 4.485790 46 H 2.767143 4.797978 4.189082 8.574512 5.085191 47 H 2.690780 4.482566 4.395143 9.433941 5.581218 48 H 3.436310 5.707173 5.403770 10.242324 6.526814 21 22 23 24 25 21 C 0.000000 22 C 1.385203 0.000000 23 C 2.411816 1.402740 0.000000 24 C 2.790074 2.427806 1.401745 0.000000 25 C 2.415414 2.790016 2.411793 1.386223 0.000000 26 C 8.038707 9.080447 9.035663 7.927233 6.716378 27 C 8.702536 9.610724 9.366151 8.144281 7.059326 28 C 10.085832 10.994169 10.725085 9.481185 8.420637 29 C 10.849302 11.857316 11.714448 10.524976 9.383035 30 C 10.333154 11.441164 11.461186 10.366247 9.135302 31 C 8.979323 10.111175 10.192693 9.150225 7.887618 32 H 7.922802 8.373466 8.107645 7.346601 6.837487 33 H 9.103543 10.068831 10.130475 9.229343 8.171973 34 H 5.108963 6.003735 5.850934 4.734186 3.541329 35 H 6.804334 8.074431 8.403727 7.546532 6.171366 36 H 2.932349 4.252802 5.275532 5.288162 4.291226 37 H 1.085076 2.133079 3.389864 3.874911 3.403885 38 H 2.147336 1.084662 2.159171 3.410175 3.874649 39 H 3.874844 3.410468 2.158383 1.084778 2.148391 40 H 3.397309 3.874184 3.395172 2.143039 1.084191 41 H 8.253285 9.046855 8.671147 7.397532 6.413876 42 H 11.926506 12.923482 12.751659 11.541543 10.421504 43 H 11.064670 12.224880 12.327786 11.278526 10.014891 44 H 7.098090 8.256947 8.570623 7.793884 6.557345 45 H 5.425987 6.527668 6.827927 6.109314 4.918582 46 H 6.442099 7.429288 7.308231 6.150777 4.920428 47 H 6.779027 7.935149 8.090050 7.124706 5.812736 48 H 7.832580 8.935469 8.935619 7.822562 6.540382 26 27 28 29 30 26 C 0.000000 27 C 1.395911 0.000000 28 C 2.410304 1.386701 0.000000 29 C 2.829280 2.430473 1.386428 0.000000 30 C 2.445868 2.787276 2.383030 1.391386 0.000000 31 C 1.396727 2.380961 2.724299 2.396730 1.385629 32 H 5.638282 5.629419 6.454806 7.218821 7.226489 33 H 3.163251 3.683962 4.097685 4.094871 3.621600 34 H 3.196218 3.611384 4.996521 5.879398 5.636228 35 H 2.765113 4.043005 5.001111 5.058356 4.105296 36 H 7.302315 8.314190 9.602142 10.032830 9.218690 37 H 8.341788 9.146902 10.517371 11.167267 10.526668 38 H 10.058663 10.634532 12.020273 12.854088 12.391833 39 H 8.150271 8.182503 9.465002 10.601112 10.584258 40 H 5.897488 6.123916 7.462368 8.473586 8.317792 41 H 2.147497 1.082750 2.148322 3.405875 3.869937 42 H 3.913246 3.406977 2.148860 1.084163 2.164793 43 H 3.413056 3.871190 3.380956 2.164689 1.084449 44 H 2.742013 3.991974 4.931934 4.989357 4.054719 45 H 3.462761 4.491334 5.717432 6.141308 5.436164 46 H 3.324129 3.653953 4.733636 5.438520 5.221748 47 H 4.007964 4.727080 5.638554 5.958999 5.404779 48 H 2.666615 3.192121 3.927455 4.234302 3.845798 31 32 33 34 35 31 C 0.000000 32 H 6.485875 0.000000 33 H 3.118430 4.162490 0.000000 34 H 4.435591 5.020111 4.971545 0.000000 35 H 2.833862 7.123859 4.783825 3.479600 0.000000 36 H 7.858929 8.741184 8.550632 5.223976 5.207011 37 H 9.149344 8.377474 9.278897 5.637146 6.817704 38 H 11.045727 9.127304 10.908403 7.027132 8.943013 39 H 9.445617 7.402247 9.505451 5.022530 8.084628 40 H 7.129655 6.475928 7.586001 2.757349 5.630161 41 H 3.369531 5.288570 4.240796 3.171406 4.523046 42 H 3.390734 8.002087 4.862033 6.933426 6.065333 43 H 2.136356 8.015600 4.126207 6.557514 4.577487 44 H 2.809096 5.155182 2.682095 3.643058 2.561364 45 H 4.107629 4.597736 3.789299 2.556658 3.021121 46 H 4.247834 7.419808 6.259219 2.651603 3.062893 47 H 4.427761 8.597276 6.840045 3.881778 2.513497 48 H 3.064320 7.889433 5.745013 3.746689 2.475770 36 37 38 39 40 36 H 0.000000 37 H 2.312880 0.000000 38 H 4.712849 2.457190 0.000000 39 H 6.302131 4.959649 4.305822 0.000000 40 H 4.763121 4.300682 4.958828 2.472910 0.000000 41 H 8.210929 8.808424 10.092375 7.334096 5.433722 42 H 11.095615 12.250377 13.925597 11.576192 9.491760 43 H 9.731312 11.175094 13.144386 11.548669 9.238916 44 H 6.034497 7.109511 9.064454 8.308948 6.115156 45 H 4.830490 5.527191 7.346011 6.681118 4.607136 46 H 5.808967 6.878081 8.454572 6.377215 4.041230 47 H 5.372692 6.965361 8.864420 7.543104 5.155833 48 H 6.703283 8.112593 9.924793 8.087693 5.702722 41 42 43 44 45 41 H 0.000000 42 H 4.291289 0.000000 43 H 4.953930 2.522943 0.000000 44 H 4.477062 5.989582 4.533646 0.000000 45 H 4.567110 7.200579 6.087148 1.772236 0.000000 46 H 3.494833 6.393031 6.056474 4.767275 4.408127 47 H 4.896584 6.872470 5.984037 4.909720 4.823197 48 H 3.556775 5.130748 4.542092 4.415795 4.737551 46 47 48 46 H 0.000000 47 H 1.775401 0.000000 48 H 1.774650 1.771091 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2295883 0.0722156 0.0655257 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2350100004 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-53453.chk" B after Tr= 0.000018 0.000004 -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= 40649283. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1621. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2273 260. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1621. Iteration 1 A^-1*A deviation from orthogonality is 2.24D-15 for 1396 612. Error on total polarization charges = 0.00935 SCF Done: E(RAPF) = -1794.20712089 A.U. after 4 cycles NFock= 4 Conv=0.21D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000042 0.000000244 0.000000011 2 9 0.000000270 0.000000811 0.000000461 3 9 -0.000000041 0.000000699 0.000000110 4 8 -0.000000072 0.000000076 -0.000000016 5 7 0.000000501 -0.000000084 0.000000470 6 7 0.000000236 -0.000000293 0.000000486 7 7 0.000000529 -0.000000170 0.000000583 8 7 -0.000000041 -0.000000103 -0.000000121 9 7 -0.000000428 -0.000001672 -0.000000848 10 6 0.000000451 -0.000000478 0.000000488 11 6 0.000000435 0.000000104 0.000000628 12 6 0.000000316 0.000000195 0.000000335 13 6 0.000000078 0.000000193 0.000000160 14 6 -0.000000003 0.000000412 0.000000007 15 6 -0.000000301 0.000000623 -0.000000212 16 6 -0.000000292 0.000000205 -0.000000071 17 6 -0.000000074 -0.000000111 -0.000000171 18 6 -0.000000123 -0.000000260 -0.000000214 19 6 -0.000000346 -0.000001423 -0.000000716 20 6 -0.000000220 -0.000000517 -0.000000469 21 6 -0.000000187 -0.000000784 -0.000000366 22 6 -0.000000366 -0.000000991 -0.000000472 23 6 -0.000000284 -0.000001150 -0.000000645 24 6 -0.000000359 -0.000000896 -0.000000685 25 6 -0.000000337 -0.000000576 -0.000000490 26 6 0.000000112 0.000000529 0.000000164 27 6 0.000000012 0.000000489 0.000000135 28 6 0.000000060 0.000000730 0.000000117 29 6 0.000000156 0.000000962 0.000000365 30 6 0.000000180 0.000000997 0.000000503 31 6 0.000000147 0.000000784 0.000000321 32 1 0.000000507 -0.000000638 0.000000520 33 1 0.000000564 0.000000278 0.000000746 34 1 -0.000000084 -0.000000038 -0.000000132 35 1 0.000000059 0.000000616 0.000000150 36 1 -0.000000159 -0.000000182 -0.000000183 37 1 -0.000000114 -0.000000733 -0.000000268 38 1 -0.000000232 -0.000001219 -0.000000497 39 1 -0.000000411 -0.000000963 -0.000000721 40 1 -0.000000297 -0.000000472 -0.000000467 41 1 -0.000000072 0.000000319 0.000000001 42 1 0.000000158 0.000001142 0.000000401 43 1 0.000000290 0.000001186 0.000000569 44 1 0.000000359 0.000000288 0.000000540 45 1 0.000000246 -0.000000042 0.000000286 46 1 -0.000000316 0.000000444 -0.000000332 47 1 -0.000000318 0.000000691 -0.000000300 48 1 -0.000000235 0.000000778 -0.000000163 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001672 RMS 0.000000497 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000113 RMS 0.000000028 Search for a local minimum. Step number 121 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 121 DE= 5.00D-12 DEPred=-7.33D-12 R=-6.82D-01 Trust test=-6.82D-01 RLast= 6.23D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 ITU= 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 ITU= 0 0 -1 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 -1 0 0 0 -1 ITU= -1 0 -1 0 -1 0 -1 -1 0 0 0 -1 -1 0 0 0 -1 0 -1 0 ITU= -1 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 0 0 -1 0 0 -1 0 Eigenvalues --- 0.00222 0.00286 0.00302 0.00402 0.00504 Eigenvalues --- 0.00813 0.00948 0.01268 0.01473 0.01637 Eigenvalues --- 0.01795 0.01929 0.02049 0.02068 0.02079 Eigenvalues --- 0.02129 0.02143 0.02154 0.02175 0.02186 Eigenvalues --- 0.02195 0.02202 0.02213 0.02229 0.02234 Eigenvalues --- 0.02255 0.02268 0.02290 0.02305 0.02413 Eigenvalues --- 0.02476 0.02502 0.03123 0.04586 0.04694 Eigenvalues --- 0.04884 0.05088 0.05497 0.05563 0.05582 Eigenvalues --- 0.05801 0.06104 0.06284 0.06627 0.07318 Eigenvalues --- 0.07400 0.08459 0.08638 0.09900 0.12600 Eigenvalues --- 0.15078 0.15507 0.15784 0.15944 0.15959 Eigenvalues --- 0.15994 0.16001 0.16002 0.16011 0.16021 Eigenvalues --- 0.16026 0.16121 0.16191 0.16967 0.18637 Eigenvalues --- 0.19119 0.19349 0.20690 0.21998 0.22062 Eigenvalues --- 0.22355 0.22818 0.23015 0.23409 0.23760 Eigenvalues --- 0.23982 0.24477 0.24678 0.24852 0.24981 Eigenvalues --- 0.25087 0.25173 0.25808 0.26404 0.26583 Eigenvalues --- 0.27226 0.28521 0.29405 0.30088 0.31096 Eigenvalues --- 0.32188 0.33623 0.34445 0.34502 0.34532 Eigenvalues --- 0.34671 0.34741 0.34816 0.34997 0.35354 Eigenvalues --- 0.35415 0.35439 0.35466 0.35496 0.35577 Eigenvalues --- 0.35686 0.35982 0.36126 0.36543 0.37110 Eigenvalues --- 0.39627 0.40892 0.41299 0.42137 0.42340 Eigenvalues --- 0.42872 0.44216 0.45320 0.45568 0.46570 Eigenvalues --- 0.46785 0.46879 0.47225 0.47366 0.47549 Eigenvalues --- 0.47935 0.48504 0.49181 0.51298 0.51475 Eigenvalues --- 0.52637 0.53756 0.54057 0.56218 0.59269 Eigenvalues --- 0.65091 0.67583 1.26679 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 121 120 119 118 117 116 115 114 113 112 RFO step: Lambda=-1.40209621D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.21648125D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001559 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28399 -0.00000 0.00000 -0.00000 -0.00000 3.28399 R2 3.24078 -0.00000 0.00000 -0.00000 -0.00000 3.24078 R3 2.56040 -0.00000 0.00000 -0.00000 -0.00000 2.56039 R4 2.54003 -0.00000 0.00000 -0.00000 -0.00000 2.54003 R5 2.65202 -0.00000 0.00000 -0.00000 -0.00000 2.65202 R6 1.84701 -0.00000 0.00000 -0.00000 -0.00000 1.84701 R7 2.55187 -0.00000 0.00000 -0.00000 -0.00000 2.55187 R8 2.54375 0.00000 0.00000 0.00000 0.00000 2.54375 R9 2.73198 -0.00000 0.00000 -0.00000 -0.00000 2.73198 R10 2.49770 -0.00000 0.00000 0.00000 0.00000 2.49770 R11 2.56659 0.00000 0.00000 0.00000 0.00000 2.56659 R12 2.49786 -0.00000 0.00000 -0.00000 -0.00000 2.49785 R13 2.46561 0.00000 0.00000 0.00000 0.00000 2.46561 R14 2.60519 -0.00000 0.00000 0.00000 0.00000 2.60519 R15 2.19787 0.00000 0.00000 0.00000 0.00000 2.19787 R16 2.04441 0.00000 0.00000 0.00000 0.00000 2.04441 R17 2.04293 -0.00000 0.00000 -0.00000 -0.00000 2.04293 R18 2.93706 0.00000 0.00000 0.00000 0.00000 2.93706 R19 2.06209 -0.00000 0.00000 -0.00000 -0.00000 2.06209 R20 2.06233 -0.00000 0.00000 -0.00000 -0.00000 2.06233 R21 2.95973 -0.00000 0.00000 -0.00000 -0.00000 2.95973 R22 2.88182 0.00000 0.00000 0.00000 0.00000 2.88182 R23 2.89967 -0.00000 0.00000 0.00000 0.00000 2.89967 R24 2.84265 0.00000 0.00000 0.00000 0.00000 2.84265 R25 2.06638 -0.00000 0.00000 -0.00000 -0.00000 2.06638 R26 2.06435 0.00000 0.00000 0.00000 0.00000 2.06435 R27 2.06555 -0.00000 0.00000 -0.00000 -0.00000 2.06555 R28 2.06492 0.00000 0.00000 0.00000 0.00000 2.06492 R29 2.59246 0.00000 0.00000 0.00000 0.00000 2.59246 R30 2.04197 0.00000 0.00000 0.00000 0.00000 2.04197 R31 2.77702 -0.00000 0.00000 -0.00000 -0.00000 2.77702 R32 2.70086 0.00000 0.00000 0.00000 0.00000 2.70086 R33 2.65142 0.00000 0.00000 0.00000 0.00000 2.65142 R34 2.65026 -0.00000 0.00000 -0.00000 -0.00000 2.65026 R35 2.61765 -0.00000 0.00000 -0.00000 -0.00000 2.61765 R36 2.05050 -0.00000 0.00000 -0.00000 -0.00000 2.05050 R37 2.65080 0.00000 0.00000 0.00000 0.00000 2.65080 R38 2.04971 0.00000 0.00000 0.00000 0.00000 2.04971 R39 2.64891 0.00000 0.00000 0.00000 0.00000 2.64891 R40 2.61958 0.00000 0.00000 0.00000 0.00000 2.61958 R41 2.04993 0.00000 0.00000 0.00000 0.00000 2.04993 R42 2.04882 -0.00000 0.00000 -0.00000 -0.00000 2.04882 R43 2.63789 -0.00000 0.00000 -0.00000 -0.00000 2.63789 R44 2.63943 0.00000 0.00000 0.00000 0.00000 2.63943 R45 2.62049 0.00000 0.00000 0.00000 0.00000 2.62049 R46 2.04610 -0.00000 0.00000 -0.00000 -0.00000 2.04610 R47 2.61997 -0.00000 0.00000 -0.00000 -0.00000 2.61997 R48 2.62934 0.00000 0.00000 0.00000 0.00000 2.62934 R49 2.04877 0.00000 0.00000 0.00000 0.00000 2.04877 R50 2.61846 -0.00000 0.00000 -0.00000 -0.00000 2.61846 R51 2.04931 0.00000 0.00000 -0.00000 -0.00000 2.04931 A1 1.56409 0.00000 0.00000 0.00000 0.00000 1.56409 A2 1.85758 -0.00000 0.00000 -0.00000 -0.00000 1.85758 A3 1.91338 0.00000 0.00000 0.00000 0.00000 1.91338 A4 2.11061 -0.00000 0.00000 -0.00000 -0.00000 2.11061 A5 2.25878 -0.00000 0.00000 0.00000 0.00000 2.25878 A6 1.78734 -0.00000 0.00000 -0.00000 -0.00000 1.78733 A7 1.78476 -0.00000 0.00000 0.00000 0.00000 1.78476 A8 1.96107 -0.00000 0.00000 0.00000 0.00000 1.96107 A9 2.01072 0.00000 0.00000 0.00000 0.00000 2.01072 A10 2.12132 -0.00000 0.00000 -0.00000 -0.00000 2.12132 A11 2.15113 -0.00000 0.00000 0.00000 0.00000 2.15113 A12 1.92858 -0.00000 0.00000 -0.00000 -0.00000 1.92858 A13 2.14607 0.00000 0.00000 0.00000 0.00000 2.14607 A14 2.20848 -0.00000 0.00000 -0.00000 -0.00000 2.20848 A15 1.96939 -0.00000 0.00000 -0.00000 -0.00000 1.96939 A16 1.89858 0.00000 0.00000 0.00000 0.00000 1.89858 A17 1.85784 0.00000 0.00000 -0.00000 -0.00000 1.85784 A18 1.92835 0.00000 0.00000 0.00000 0.00000 1.92835 A19 1.91199 0.00000 0.00000 -0.00000 -0.00000 1.91199 A20 1.89515 -0.00000 0.00000 -0.00000 -0.00000 1.89515 A21 1.91794 -0.00000 0.00000 -0.00000 -0.00000 1.91794 A22 1.92584 -0.00000 0.00000 0.00000 0.00000 1.92584 A23 1.87165 0.00000 0.00000 0.00000 0.00000 1.87165 A24 1.90699 0.00000 0.00000 0.00000 0.00000 1.90699 A25 1.91502 -0.00000 0.00000 0.00000 0.00000 1.91502 A26 1.92623 -0.00000 0.00000 -0.00000 -0.00000 1.92623 A27 1.94689 -0.00000 0.00000 0.00000 0.00000 1.94689 A28 1.92833 0.00000 0.00000 0.00000 0.00000 1.92833 A29 1.88421 -0.00000 0.00000 -0.00000 -0.00000 1.88421 A30 1.91082 -0.00000 0.00000 -0.00000 -0.00000 1.91082 A31 1.90224 0.00000 0.00000 0.00000 0.00000 1.90224 A32 1.89015 -0.00000 0.00000 -0.00000 -0.00000 1.89015 A33 1.92431 -0.00000 0.00000 -0.00000 -0.00000 1.92431 A34 1.92629 0.00000 0.00000 0.00000 0.00000 1.92629 A35 1.93095 0.00000 0.00000 0.00000 0.00000 1.93096 A36 1.89643 0.00000 0.00000 -0.00000 -0.00000 1.89643 A37 1.89567 -0.00000 0.00000 -0.00000 -0.00000 1.89567 A38 1.88930 -0.00000 0.00000 -0.00000 -0.00000 1.88930 A39 1.98177 -0.00000 0.00000 -0.00000 -0.00000 1.98177 A40 2.14274 0.00000 0.00000 0.00000 0.00000 2.14274 A41 2.15838 -0.00000 0.00000 -0.00000 -0.00000 2.15838 A42 1.92822 0.00000 0.00000 0.00000 0.00000 1.92822 A43 2.10590 -0.00000 0.00000 -0.00000 -0.00000 2.10590 A44 2.24879 0.00000 0.00000 0.00000 0.00000 2.24879 A45 1.98955 0.00000 0.00000 -0.00000 -0.00000 1.98955 A46 2.08860 -0.00000 0.00000 -0.00000 -0.00000 2.08860 A47 2.20493 0.00000 0.00000 0.00000 0.00000 2.20493 A48 2.11548 -0.00000 0.00000 0.00000 0.00000 2.11548 A49 2.09345 0.00000 0.00000 0.00000 0.00000 2.09345 A50 2.07426 0.00000 0.00000 -0.00000 -0.00000 2.07426 A51 2.10897 0.00000 0.00000 0.00000 0.00000 2.10897 A52 2.09847 0.00000 0.00000 0.00000 0.00000 2.09847 A53 2.07560 -0.00000 0.00000 -0.00000 -0.00000 2.07560 A54 2.09063 -0.00000 0.00000 0.00000 0.00000 2.09063 A55 2.09951 0.00000 0.00000 -0.00000 -0.00000 2.09951 A56 2.09301 0.00000 0.00000 -0.00000 -0.00000 2.09301 A57 2.09417 0.00000 0.00000 0.00000 0.00000 2.09417 A58 2.09597 0.00000 0.00000 0.00000 0.00000 2.09597 A59 2.09304 -0.00000 0.00000 -0.00000 -0.00000 2.09304 A60 2.09057 0.00000 0.00000 0.00000 0.00000 2.09057 A61 2.09303 0.00000 0.00000 0.00000 0.00000 2.09303 A62 2.09958 -0.00000 0.00000 -0.00000 -0.00000 2.09958 A63 2.10886 0.00000 0.00000 0.00000 0.00000 2.10886 A64 2.08274 0.00000 0.00000 0.00000 0.00000 2.08274 A65 2.09156 -0.00000 0.00000 -0.00000 -0.00000 2.09156 A66 2.09976 -0.00000 0.00000 -0.00000 -0.00000 2.09976 A67 2.14152 0.00000 0.00000 0.00000 0.00000 2.14152 A68 2.04182 -0.00000 0.00000 0.00000 0.00000 2.04182 A69 2.09510 0.00000 0.00000 0.00000 0.00000 2.09510 A70 2.08655 -0.00000 0.00000 -0.00000 -0.00000 2.08655 A71 2.10154 0.00000 0.00000 0.00000 0.00000 2.10154 A72 2.07013 0.00000 0.00000 0.00000 0.00000 2.07013 A73 2.07623 0.00000 0.00000 0.00000 0.00000 2.07623 A74 2.13682 -0.00000 0.00000 -0.00000 -0.00000 2.13682 A75 2.06226 0.00000 0.00000 0.00000 0.00000 2.06226 A76 2.10090 -0.00000 0.00000 -0.00000 -0.00000 2.10090 A77 2.12003 -0.00000 0.00000 -0.00000 -0.00000 2.12003 A78 2.08259 0.00000 0.00000 0.00000 0.00000 2.08259 A79 2.11945 -0.00000 0.00000 -0.00000 -0.00000 2.11945 A80 2.08114 0.00000 0.00000 0.00000 0.00000 2.08114 A81 2.08334 0.00000 0.00000 -0.00000 -0.00000 2.08334 A82 2.05206 -0.00000 0.00000 0.00000 0.00000 2.05206 A83 2.14778 0.00000 0.00000 -0.00000 -0.00000 2.14778 A84 3.14103 0.00000 0.00000 -0.00000 -0.00000 3.14103 A85 3.14245 0.00000 0.00000 0.00000 0.00000 3.14245 D1 0.00082 -0.00000 0.00000 -0.00000 -0.00000 0.00082 D2 3.11687 -0.00000 0.00000 -0.00000 -0.00000 3.11686 D3 0.00676 0.00000 0.00000 0.00000 0.00000 0.00676 D4 -3.11186 0.00000 0.00000 -0.00000 -0.00000 -3.11186 D5 1.27052 0.00000 0.00000 0.00000 0.00000 1.27052 D6 -0.83348 -0.00000 0.00000 0.00000 0.00000 -0.83348 D7 -2.93207 0.00000 0.00000 0.00000 0.00000 -2.93207 D8 0.00187 -0.00000 0.00000 -0.00000 -0.00000 0.00186 D9 3.11518 -0.00000 0.00000 -0.00000 -0.00000 3.11518 D10 -0.00285 0.00000 0.00000 0.00000 0.00000 -0.00285 D11 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0.00000 0.00106 D121 3.13882 -0.00000 0.00000 -0.00000 -0.00000 3.13882 D122 -0.00061 0.00000 0.00000 0.00000 0.00000 -0.00061 D123 -0.00349 -0.00000 0.00000 -0.00000 -0.00000 -0.00349 D124 3.14026 0.00000 0.00000 0.00000 0.00000 3.14026 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000096 0.000006 NO RMS Displacement 0.000016 0.000004 NO Predicted change in Energy=-5.440096D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965005 7.977806 6.696179 2 9 0 -2.000555 10.814034 2.790447 3 9 0 2.384590 9.355874 -0.047433 4 8 0 1.084286 8.430108 4.473324 5 7 0 1.112235 11.209731 5.093614 6 7 0 2.117109 10.937278 5.953590 7 7 0 2.694602 12.634669 4.573020 8 7 0 -0.488044 7.380430 6.491699 9 7 0 3.764724 4.202467 11.976112 10 6 0 3.038855 11.816498 5.601002 11 6 0 1.474421 12.219244 4.280176 12 6 0 -0.110568 10.438701 5.111383 13 6 0 -0.053998 9.196426 4.179093 14 6 0 -1.351652 8.342117 4.377332 15 6 0 -1.365907 7.116379 3.454369 16 6 0 -1.473551 7.894172 5.808172 17 6 0 -2.183210 7.277920 8.052647 18 6 0 -0.863214 7.031636 7.771603 19 6 0 2.980868 4.684904 11.265098 20 6 0 0.124511 6.436284 8.682369 21 6 0 -0.109843 6.366561 10.063973 22 6 0 0.820459 5.791100 10.913779 23 6 0 2.016712 5.277021 10.391876 24 6 0 2.266429 5.348593 9.014411 25 6 0 1.326447 5.923439 8.173223 26 6 0 0.067773 9.647529 2.727445 27 6 0 1.184455 9.289982 1.969984 28 6 0 1.297011 9.716447 0.655298 29 6 0 0.330564 10.498858 0.042113 30 6 0 -0.788112 10.862854 0.785097 31 6 0 -0.898400 10.436319 2.098821 32 1 0 3.991814 11.872389 6.110075 33 1 0 0.826384 12.616670 3.511534 34 1 0 0.907646 7.989447 5.327673 35 1 0 -2.211411 8.975230 4.141368 36 1 0 -2.733404 7.070023 8.959113 37 1 0 -1.019837 6.780950 10.485378 38 1 0 0.631565 5.744511 11.980850 39 1 0 3.191768 4.951529 8.610888 40 1 0 1.515265 5.972362 7.106722 41 1 0 1.959306 8.679500 2.416375 42 1 0 0.452551 10.813418 -0.988217 43 1 0 -1.576570 11.472910 0.358252 44 1 0 -0.940310 11.089425 4.830618 45 1 0 -0.256497 10.114576 6.143207 46 1 0 -0.483925 6.497376 3.634078 47 1 0 -2.259252 6.513442 3.636410 48 1 0 -1.368446 7.423869 2.405820 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.922306 0.000000 3 F 8.717427 5.423033 0.000000 4 O 4.641381 4.246342 4.794275 0.000000 5 N 5.444027 3.892380 5.611243 2.848130 0.000000 6 N 5.927714 5.193825 6.211655 3.089306 1.350393 7 N 7.630552 5.341983 5.674080 4.503486 2.192111 8 N 2.556170 5.270351 7.410443 2.765481 4.379392 9 N 9.349873 12.701485 13.154012 9.019398 10.173801 10 C 7.209806 5.856604 6.195769 4.069353 2.082660 11 C 6.598134 4.033531 5.268349 3.814061 1.346097 12 C 4.088446 3.016566 5.831956 2.422651 1.445700 13 C 4.036671 2.886880 4.882178 1.403391 2.499969 14 C 2.848277 3.008264 5.879265 2.439416 3.847987 15 C 3.715980 3.810017 5.598588 2.961013 5.058047 16 C 1.737810 4.232020 7.163096 2.934549 4.264952 17 C 1.714949 6.342572 9.528588 4.981529 5.922412 18 C 2.543481 6.357043 8.779957 4.077638 5.341395 19 C 8.189727 11.584495 12.253443 7.984471 9.173460 20 C 3.983259 7.641685 9.478471 4.755267 6.053144 21 C 4.700010 8.732640 10.835070 6.077791 7.046577 22 C 6.074502 9.958741 11.631952 6.965159 7.957450 23 C 6.765347 10.226372 11.213900 6.770572 8.005417 24 C 6.297211 9.317507 9.909051 5.613793 7.145470 25 C 4.981831 7.997571 8.971091 4.475633 6.121663 26 C 5.266552 2.375434 3.626658 2.358708 3.021611 27 C 6.424698 3.624940 2.348326 2.648797 3.667113 28 C 7.594728 4.078909 1.344125 4.034506 4.686437 29 C 7.841752 3.617567 2.352329 4.948076 5.160816 30 C 6.928438 2.343892 3.609727 4.798661 4.721755 31 C 5.608105 1.354903 4.068389 3.687030 3.689120 32 H 7.994287 6.931706 6.843313 4.793952 3.124786 33 H 6.784957 3.429438 5.072183 4.303353 2.136391 34 H 4.107355 4.782619 5.739360 0.977393 3.235255 35 H 2.844261 2.291429 6.230102 3.356929 4.116599 36 H 2.449200 7.253077 10.608339 6.045403 6.846035 37 H 4.424270 8.742971 11.364878 6.579654 7.295953 38 H 6.771313 10.820889 12.680483 7.986260 8.805322 39 H 7.122522 9.757393 9.747632 5.801847 7.474006 40 H 4.925765 7.377873 7.961521 3.627815 5.625395 41 H 6.561854 4.514052 2.590116 2.249198 3.779842 42 H 8.875265 4.505112 2.596590 5.992302 6.130328 43 H 7.369723 2.555279 4.509679 5.768241 5.451843 44 H 4.154742 2.315656 6.152686 3.361341 2.072819 45 H 3.493935 3.843433 6.773108 2.724636 2.043143 46 H 4.209976 4.652464 5.472925 2.626608 5.185003 47 H 3.464771 4.390635 6.573841 3.943765 5.962004 48 H 4.611185 3.469974 4.882251 3.361991 5.264101 6 7 8 9 10 6 N 0.000000 7 N 2.262876 0.000000 8 N 4.441570 6.435649 0.000000 9 N 9.183849 11.271777 7.633104 0.000000 10 C 1.321727 1.358182 5.736816 9.957027 0.000000 11 C 2.203814 1.321808 5.670646 11.346437 2.086681 12 C 2.433194 3.602927 3.376504 10.051518 3.472307 13 C 3.300471 4.419445 2.972269 10.015776 4.295619 14 C 4.609962 5.902242 2.478146 10.052635 5.731076 15 C 5.742540 6.941947 3.172655 10.365055 6.789777 16 C 4.708979 6.432061 1.304747 8.894476 5.982422 17 C 6.024092 8.037139 2.306654 7.760793 7.340246 18 C 5.238467 7.367697 1.378609 6.862937 6.544658 19 C 8.249265 10.395413 6.487260 1.163064 9.107413 20 C 5.628110 7.868423 2.462858 5.393499 6.850907 21 C 6.538045 8.792307 3.732574 4.832375 7.715843 22 C 7.264154 9.515885 4.877801 3.510128 8.333805 23 C 7.193537 9.404977 5.090139 2.592299 8.170802 24 C 6.373721 8.543780 4.252007 3.511433 7.354032 25 C 5.539900 7.737823 2.871014 4.834140 6.654082 26 C 4.033763 4.385132 4.429253 11.351388 4.667878 27 C 4.410504 4.499252 5.185514 11.517951 4.796496 28 C 5.498626 5.081124 6.535058 12.831774 5.648382 29 C 6.191083 5.538906 7.210539 13.923302 6.322362 30 C 5.929517 5.442149 6.691983 13.795938 6.224793 31 C 4.919705 4.885086 5.366957 12.576427 5.447214 32 H 2.100819 2.150900 6.355506 9.658657 1.081856 33 H 3.232641 2.148794 6.166629 12.291531 3.146614 34 H 3.247196 5.033965 1.916718 8.167365 4.388973 35 H 5.086243 6.135697 3.322264 10.948821 6.145619 36 H 6.893207 8.925600 3.350541 7.716918 8.192979 37 H 6.903086 9.111479 4.073284 5.635858 8.104742 38 H 8.093179 10.325035 5.836140 3.492077 9.130528 39 H 6.636664 8.693801 4.891987 3.494869 7.497372 40 H 5.132477 7.224736 2.524709 5.648324 6.224343 41 H 4.199327 4.564552 4.928019 10.709432 4.598698 42 H 7.139662 6.266666 8.283675 14.924778 7.149332 43 H 6.725918 6.112026 7.453352 14.709298 6.993327 44 H 3.260678 3.958120 4.089056 10.982969 4.117751 45 H 2.519285 4.186327 2.765974 9.227461 3.748315 46 H 5.644310 6.975027 2.990954 9.638836 6.676213 47 H 6.640194 7.930153 3.470090 10.544170 7.749320 48 H 6.089319 6.953959 4.179880 11.327725 6.994903 11 12 13 14 15 11 C 0.000000 12 C 2.524565 0.000000 13 C 3.388763 1.554224 0.000000 14 C 4.798775 2.544560 1.566221 0.000000 15 C 5.898191 3.919106 2.563772 1.534438 0.000000 16 C 5.452666 2.969490 2.522874 1.504267 2.481318 17 C 7.212939 4.789302 4.818571 3.915603 4.673141 18 C 6.675768 4.387635 4.271683 3.671104 4.347228 19 C 10.383872 8.973927 8.931725 8.921169 9.263585 20 C 7.392170 5.369036 5.284860 4.934025 5.478673 21 C 8.379505 6.411746 6.530167 6.146772 6.769549 22 C 9.260313 7.492317 7.597165 7.345128 7.885389 23 C 9.265064 7.684521 7.632054 7.544232 7.934378 24 C 8.381295 6.840537 6.600796 6.599561 6.872627 25 C 7.403706 5.641584 5.345198 5.237462 5.562324 26 C 3.317130 2.518118 1.524993 2.537912 2.998430 27 C 3.741877 3.586785 2.534302 3.622929 3.665010 28 C 4.408538 4.728596 3.809564 4.770507 4.656854 29 C 4.714798 5.088783 4.354173 5.125964 5.095358 30 C 4.378862 4.399514 3.851638 4.424460 4.636264 31 C 3.683397 3.113874 2.564738 3.127735 3.616362 32 H 3.131471 4.458967 5.220926 6.634595 7.640522 33 H 1.081069 2.860235 3.594270 4.874961 5.921369 34 H 4.394277 2.661276 1.923745 2.476278 3.072549 35 H 4.912052 2.737923 2.169051 1.093480 2.154571 36 H 8.130972 5.747372 5.877873 4.951785 5.672248 37 H 8.619796 6.563972 6.821774 6.313126 7.047507 38 H 10.096185 8.353189 8.558805 8.276122 8.864130 39 H 8.632730 7.298015 6.942259 7.075433 7.214476 40 H 6.856716 5.154890 4.629059 4.613515 4.790574 41 H 4.029721 3.826516 2.725395 3.862851 3.818091 42 H 5.547660 6.136989 5.438046 6.176697 6.058998 43 H 5.024644 5.080453 4.701003 5.099554 5.348802 44 H 2.722205 1.091211 2.189402 2.814671 4.226144 45 H 3.300998 1.091336 2.177555 2.731170 4.177299 46 H 6.082132 4.225620 2.786889 2.169895 1.092406 47 H 6.849155 4.711693 3.515118 2.171810 1.093040 48 H 5.881388 4.241643 2.830941 2.174930 1.092708 16 17 18 19 20 16 C 0.000000 17 C 2.433321 0.000000 18 C 2.229695 1.371871 0.000000 19 C 7.740755 6.611450 5.699879 0.000000 20 C 3.597256 2.535839 1.469538 4.230437 0.000000 21 C 4.722832 3.029003 2.502969 3.717952 1.403073 22 C 5.979349 4.406670 3.774514 2.452439 2.424829 23 C 6.327856 5.207201 4.270654 1.429236 2.801201 24 C 5.545033 4.944349 3.764555 2.452855 2.425106 25 C 4.161399 3.763888 2.486768 3.718974 1.402459 26 C 3.865336 6.248180 5.757879 10.295887 6.765829 27 C 4.872882 7.237980 6.553767 10.527725 7.370427 28 C 6.127709 8.531069 7.906743 11.862532 8.750320 29 C 6.579260 8.992339 8.555218 12.914394 9.549921 30 C 5.874878 8.222855 7.968384 12.735882 9.099138 31 C 4.533497 6.861069 6.616159 11.495570 7.771083 32 H 6.766652 7.938114 7.054421 8.902595 7.150102 33 H 5.732908 7.627687 7.224648 11.299224 8.088716 34 H 2.431061 4.181524 3.166408 7.104313 3.778836 35 H 2.119283 4.263773 4.332874 9.803785 5.702936 36 H 3.492116 1.080562 2.215685 6.607515 2.940389 37 H 4.829220 2.742005 2.729825 4.583341 2.163138 38 H 6.866914 5.070018 4.648529 2.674750 3.408171 39 H 6.187048 5.883377 4.634019 2.675892 3.408471 40 H 3.783200 4.034597 2.687246 4.593216 2.152228 41 H 4.889328 7.133893 6.273798 9.762186 6.903707 42 H 7.643479 10.059036 9.631592 13.931791 10.620129 43 H 6.520706 8.784627 8.671307 13.631087 9.876852 44 H 3.383726 5.143330 5.012084 9.889188 6.133641 45 H 2.554147 3.924895 3.538968 8.136070 4.485793 46 H 2.767144 4.797976 4.189082 8.574515 5.085192 47 H 2.690779 4.482562 4.395141 9.433943 5.581217 48 H 3.436310 5.707170 5.403770 10.242327 6.526815 21 22 23 24 25 21 C 0.000000 22 C 1.385203 0.000000 23 C 2.411816 1.402741 0.000000 24 C 2.790073 2.427806 1.401745 0.000000 25 C 2.415414 2.790016 2.411793 1.386223 0.000000 26 C 8.038716 9.080455 9.035663 7.927225 6.716369 27 C 8.702544 9.610731 9.366151 8.144272 7.059316 28 C 10.085839 10.994175 10.725084 9.481176 8.420628 29 C 10.849310 11.857323 11.714447 10.524967 9.383027 30 C 10.333163 11.441171 11.461186 10.366239 9.135293 31 C 8.979332 10.111183 10.192693 9.150218 7.887609 32 H 7.922818 8.373478 8.107633 7.346565 6.837453 33 H 9.103563 10.068847 10.130471 9.229319 8.171949 34 H 5.108971 6.003741 5.850934 4.734178 3.541318 35 H 6.804337 8.074434 8.403727 7.546529 6.171363 36 H 2.932345 4.252800 5.275535 5.288167 4.291231 37 H 1.085076 2.133078 3.389864 3.874911 3.403885 38 H 2.147335 1.084662 2.159171 3.410175 3.874649 39 H 3.874843 3.410468 2.158384 1.084778 2.148391 40 H 3.397309 3.874184 3.395171 2.143039 1.084191 41 H 8.253292 9.046861 8.671146 7.397523 6.413866 42 H 11.926514 12.923488 12.751659 11.541535 10.421495 43 H 11.064679 12.224887 12.327787 11.278519 10.014884 44 H 7.098108 8.256961 8.570625 7.793873 6.557332 45 H 5.426006 6.527683 6.827928 6.109301 4.918567 46 H 6.442097 7.429287 7.308234 6.150784 4.920436 47 H 6.779019 7.935143 8.090051 7.124714 5.812745 48 H 7.832579 8.935469 8.935622 7.822567 6.540387 26 27 28 29 30 26 C 0.000000 27 C 1.395910 0.000000 28 C 2.410304 1.386701 0.000000 29 C 2.829280 2.430473 1.386428 0.000000 30 C 2.445868 2.787276 2.383030 1.391386 0.000000 31 C 1.396727 2.380961 2.724299 2.396730 1.385629 32 H 5.638288 5.629427 6.454816 7.218830 7.226497 33 H 3.163239 3.683944 4.097666 4.094856 3.621592 34 H 3.196218 3.611384 4.996522 5.879398 5.636228 35 H 2.765113 4.043005 5.001111 5.058357 4.105297 36 H 7.302316 8.314191 9.602143 10.032831 9.218691 37 H 8.341804 9.146916 10.517385 11.167283 10.526684 38 H 10.058674 10.634543 12.020284 12.854099 12.391845 39 H 8.150256 8.182487 9.464986 10.601097 10.584244 40 H 5.897470 6.123897 7.462351 8.473569 8.317776 41 H 2.147496 1.082750 2.148322 3.405875 3.869937 42 H 3.913246 3.406977 2.148860 1.084163 2.164793 43 H 3.413056 3.871190 3.380956 2.164689 1.084449 44 H 2.742013 3.991974 4.931934 4.989356 4.054719 45 H 3.462761 4.491335 5.717433 6.141308 5.436164 46 H 3.324127 3.653950 4.733633 5.438516 5.221745 47 H 4.007963 4.727079 5.638553 5.958999 5.404778 48 H 2.666614 3.192121 3.927455 4.234301 3.845797 31 32 33 34 35 31 C 0.000000 32 H 6.485882 0.000000 33 H 3.118424 4.162490 0.000000 34 H 4.435591 5.020108 4.971535 0.000000 35 H 2.833862 7.123858 4.783824 3.479599 0.000000 36 H 7.858930 8.741183 8.550643 5.223977 5.207010 37 H 9.149360 8.377509 9.278936 5.637160 6.817710 38 H 11.045739 9.127330 10.908430 7.027142 8.943017 39 H 9.445603 7.402191 9.505411 5.022515 8.084623 40 H 7.129639 6.475872 7.585958 2.757325 5.630156 41 H 3.369531 5.288577 4.240777 3.171406 4.523045 42 H 3.390734 8.002097 4.862019 6.933426 6.065334 43 H 2.136356 8.015607 4.126204 6.557514 4.577488 44 H 2.809096 5.155181 2.682101 3.643058 2.561365 45 H 4.107629 4.597733 3.789302 2.556658 3.021119 46 H 4.247831 7.419809 6.259208 2.651605 3.062893 47 H 4.427760 8.597276 6.840039 3.881778 2.513498 48 H 3.064318 7.889437 5.745003 3.746691 2.475770 36 37 38 39 40 36 H 0.000000 37 H 2.312868 0.000000 38 H 4.712844 2.457189 0.000000 39 H 6.302138 4.959649 4.305822 0.000000 40 H 4.763129 4.300683 4.958828 2.472909 0.000000 41 H 8.210929 8.808438 10.092385 7.334079 5.433702 42 H 11.095616 12.250392 13.925609 11.576177 9.491744 43 H 9.731315 11.175111 13.144398 11.548656 9.238902 44 H 6.034505 7.109542 9.064476 8.308928 6.115131 45 H 4.830496 5.527223 7.346033 6.681095 4.607107 46 H 5.808966 6.878076 8.454569 6.377225 4.041244 47 H 5.372687 6.965347 8.864410 7.543117 5.155851 48 H 6.703280 8.112590 9.924791 8.087699 5.702730 41 42 43 44 45 41 H 0.000000 42 H 4.291290 0.000000 43 H 4.953930 2.522943 0.000000 44 H 4.477062 5.989582 4.533646 0.000000 45 H 4.567110 7.200579 6.087148 1.772236 0.000000 46 H 3.494830 6.393028 6.056471 4.767275 4.408127 47 H 4.896583 6.872470 5.984037 4.909722 4.823196 48 H 3.556776 5.130747 4.542090 4.415796 4.737551 46 47 48 46 H 0.000000 47 H 1.775401 0.000000 48 H 1.774650 1.771091 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2295883 0.0722157 0.0655256 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2350884128 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-53453.chk" B after Tr= -0.000016 -0.000004 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= 40649283. Iteration 1 A*A^-1 deviation from unit magnitude is 3.00D-15 for 3290. Iteration 1 A*A^-1 deviation from orthogonality is 1.94D-15 for 2283 252. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 3545. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2797 367. Error on total polarization charges = 0.00935 SCF Done: E(RAPF) = -1794.20712089 A.U. after 3 cycles NFock= 3 Conv=0.55D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000054 0.000000235 -0.000000009 2 9 0.000000244 0.000000808 0.000000480 3 9 -0.000000028 0.000000695 0.000000096 4 8 0.000000012 0.000000074 -0.000000079 5 7 0.000000143 0.000000052 0.000000352 6 7 0.000000556 -0.000000453 0.000000450 7 7 0.000000458 -0.000000272 0.000000765 8 7 -0.000000110 -0.000000083 -0.000000197 9 7 -0.000000462 -0.000001635 -0.000000882 10 6 0.000000512 -0.000000260 0.000000459 11 6 0.000000714 0.000000100 0.000000616 12 6 0.000000185 0.000000011 0.000000344 13 6 0.000000050 0.000000343 0.000000124 14 6 -0.000000075 0.000000437 0.000000004 15 6 -0.000000223 0.000000588 -0.000000204 16 6 -0.000000078 0.000000238 -0.000000112 17 6 -0.000000112 -0.000000095 -0.000000184 18 6 -0.000000217 -0.000000252 -0.000000152 19 6 -0.000000312 -0.000001478 -0.000000683 20 6 -0.000000214 -0.000000553 -0.000000326 21 6 -0.000000185 -0.000000739 -0.000000409 22 6 -0.000000235 -0.000001043 -0.000000497 23 6 -0.000000407 -0.000001076 -0.000000651 24 6 -0.000000347 -0.000000921 -0.000000653 25 6 -0.000000299 -0.000000649 -0.000000482 26 6 0.000000079 0.000000516 0.000000250 27 6 0.000000052 0.000000509 0.000000073 28 6 0.000000020 0.000000733 0.000000224 29 6 0.000000139 0.000000961 0.000000360 30 6 0.000000245 0.000000993 0.000000393 31 6 0.000000165 0.000000805 0.000000401 32 1 0.000000459 -0.000000648 0.000000494 33 1 0.000000505 0.000000262 0.000000731 34 1 -0.000000089 -0.000000082 -0.000000069 35 1 0.000000009 0.000000590 0.000000148 36 1 -0.000000078 -0.000000191 -0.000000194 37 1 -0.000000104 -0.000000689 -0.000000280 38 1 -0.000000207 -0.000001201 -0.000000497 39 1 -0.000000422 -0.000000989 -0.000000708 40 1 -0.000000330 -0.000000466 -0.000000506 41 1 -0.000000049 0.000000309 -0.000000017 42 1 0.000000151 0.000001134 0.000000418 43 1 0.000000282 0.000001182 0.000000586 44 1 0.000000335 0.000000311 0.000000461 45 1 0.000000244 -0.000000046 0.000000339 46 1 -0.000000342 0.000000439 -0.000000345 47 1 -0.000000343 0.000000697 -0.000000286 48 1 -0.000000236 0.000000799 -0.000000146 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001635 RMS 0.000000498 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000207 RMS 0.000000032 Search for a local minimum. Step number 122 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 122 DE= -2.96D-11 DEPred=-5.44D-12 R= 5.43D+00 Trust test= 5.43D+00 RLast= 5.32D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 ITU= -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 ITU= -1 0 0 -1 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 -1 0 0 0 ITU= -1 -1 0 -1 0 -1 0 -1 -1 0 0 0 -1 -1 0 0 0 -1 0 -1 ITU= 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 0 0 -1 0 0 -1 Eigenvalues --- 0.00222 0.00286 0.00302 0.00402 0.00504 Eigenvalues --- 0.00813 0.00948 0.01268 0.01473 0.01637 Eigenvalues --- 0.01795 0.01929 0.02049 0.02068 0.02079 Eigenvalues --- 0.02129 0.02143 0.02154 0.02175 0.02186 Eigenvalues --- 0.02195 0.02202 0.02213 0.02229 0.02234 Eigenvalues --- 0.02255 0.02268 0.02290 0.02305 0.02413 Eigenvalues --- 0.02476 0.02502 0.03123 0.04586 0.04694 Eigenvalues --- 0.04884 0.05088 0.05497 0.05563 0.05582 Eigenvalues --- 0.05801 0.06104 0.06284 0.06627 0.07318 Eigenvalues --- 0.07400 0.08459 0.08638 0.09900 0.12600 Eigenvalues --- 0.15078 0.15507 0.15784 0.15944 0.15959 Eigenvalues --- 0.15994 0.16001 0.16002 0.16011 0.16021 Eigenvalues --- 0.16026 0.16121 0.16191 0.16967 0.18637 Eigenvalues --- 0.19119 0.19349 0.20690 0.21998 0.22062 Eigenvalues --- 0.22355 0.22818 0.23015 0.23409 0.23760 Eigenvalues --- 0.23982 0.24477 0.24678 0.24852 0.24981 Eigenvalues --- 0.25087 0.25173 0.25808 0.26404 0.26583 Eigenvalues --- 0.27226 0.28521 0.29405 0.30088 0.31096 Eigenvalues --- 0.32188 0.33623 0.34445 0.34502 0.34532 Eigenvalues --- 0.34671 0.34741 0.34816 0.34997 0.35354 Eigenvalues --- 0.35415 0.35439 0.35466 0.35496 0.35577 Eigenvalues --- 0.35686 0.35982 0.36126 0.36543 0.37110 Eigenvalues --- 0.39627 0.40892 0.41299 0.42137 0.42340 Eigenvalues --- 0.42872 0.44216 0.45320 0.45568 0.46570 Eigenvalues --- 0.46785 0.46879 0.47225 0.47366 0.47549 Eigenvalues --- 0.47935 0.48504 0.49181 0.51298 0.51475 Eigenvalues --- 0.52637 0.53756 0.54057 0.56218 0.59269 Eigenvalues --- 0.65091 0.67583 1.26679 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 122 121 120 119 118 117 116 115 114 113 RFO step: Lambda=-1.72324307D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.21648123D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001770 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28399 0.00000 0.00000 0.00000 0.00000 3.28399 R2 3.24078 0.00000 0.00000 0.00000 0.00000 3.24078 R3 2.56039 0.00000 0.00000 0.00000 0.00000 2.56040 R4 2.54003 -0.00000 0.00000 0.00000 0.00000 2.54003 R5 2.65202 0.00000 0.00000 0.00000 0.00000 2.65202 R6 1.84701 0.00000 0.00000 0.00000 0.00000 1.84701 R7 2.55187 0.00000 0.00000 0.00000 0.00000 2.55187 R8 2.54375 0.00000 0.00000 0.00000 0.00000 2.54375 R9 2.73198 0.00000 0.00000 0.00000 0.00000 2.73198 R10 2.49770 0.00000 0.00000 -0.00000 -0.00000 2.49770 R11 2.56659 -0.00000 0.00000 -0.00000 -0.00000 2.56659 R12 2.49785 -0.00000 0.00000 -0.00000 -0.00000 2.49785 R13 2.46561 0.00000 0.00000 -0.00000 -0.00000 2.46561 R14 2.60519 0.00000 0.00000 -0.00000 -0.00000 2.60519 R15 2.19787 -0.00000 0.00000 -0.00000 -0.00000 2.19787 R16 2.04441 -0.00000 0.00000 -0.00000 -0.00000 2.04441 R17 2.04293 0.00000 0.00000 0.00000 0.00000 2.04293 R18 2.93706 -0.00000 0.00000 -0.00000 -0.00000 2.93706 R19 2.06209 0.00000 0.00000 0.00000 0.00000 2.06209 R20 2.06233 0.00000 0.00000 0.00000 0.00000 2.06233 R21 2.95973 0.00000 0.00000 0.00000 0.00000 2.95973 R22 2.88182 -0.00000 0.00000 -0.00000 -0.00000 2.88182 R23 2.89967 -0.00000 0.00000 -0.00000 -0.00000 2.89967 R24 2.84265 -0.00000 0.00000 -0.00000 -0.00000 2.84265 R25 2.06638 0.00000 0.00000 0.00000 0.00000 2.06638 R26 2.06435 -0.00000 0.00000 -0.00000 -0.00000 2.06435 R27 2.06555 0.00000 0.00000 0.00000 0.00000 2.06555 R28 2.06492 -0.00000 0.00000 -0.00000 -0.00000 2.06492 R29 2.59246 -0.00000 0.00000 -0.00000 -0.00000 2.59246 R30 2.04197 -0.00000 0.00000 -0.00000 -0.00000 2.04197 R31 2.77702 0.00000 0.00000 0.00000 0.00000 2.77702 R32 2.70086 0.00000 0.00000 0.00000 0.00000 2.70086 R33 2.65142 -0.00000 0.00000 -0.00000 -0.00000 2.65142 R34 2.65026 0.00000 0.00000 0.00000 0.00000 2.65026 R35 2.61765 0.00000 0.00000 0.00000 0.00000 2.61765 R36 2.05050 -0.00000 0.00000 0.00000 0.00000 2.05050 R37 2.65080 -0.00000 0.00000 -0.00000 -0.00000 2.65080 R38 2.04971 0.00000 0.00000 0.00000 0.00000 2.04971 R39 2.64891 0.00000 0.00000 0.00000 0.00000 2.64891 R40 2.61958 0.00000 0.00000 -0.00000 -0.00000 2.61958 R41 2.04993 0.00000 0.00000 0.00000 0.00000 2.04993 R42 2.04882 0.00000 0.00000 0.00000 0.00000 2.04882 R43 2.63789 0.00000 0.00000 0.00000 0.00000 2.63789 R44 2.63943 0.00000 0.00000 -0.00000 -0.00000 2.63943 R45 2.62049 -0.00000 0.00000 -0.00000 -0.00000 2.62049 R46 2.04610 0.00000 0.00000 0.00000 0.00000 2.04610 R47 2.61997 -0.00000 0.00000 0.00000 0.00000 2.61997 R48 2.62934 -0.00000 0.00000 -0.00000 -0.00000 2.62934 R49 2.04877 -0.00000 0.00000 -0.00000 -0.00000 2.04877 R50 2.61846 0.00000 0.00000 0.00000 0.00000 2.61846 R51 2.04931 -0.00000 0.00000 0.00000 0.00000 2.04931 A1 1.56409 0.00000 0.00000 -0.00000 -0.00000 1.56409 A2 1.85758 0.00000 0.00000 0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000112 0.000006 NO RMS Displacement 0.000018 0.000004 NO Predicted change in Energy=-6.480008D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965002 7.977808 6.696178 2 9 0 -2.000555 10.814030 2.790446 3 9 0 2.384597 9.355883 -0.047430 4 8 0 1.084289 8.430109 4.473324 5 7 0 1.112228 11.209734 5.093615 6 7 0 2.117108 10.937280 5.953584 7 7 0 2.694585 12.634686 4.573026 8 7 0 -0.488043 7.380426 6.491697 9 7 0 3.764719 4.202456 11.976111 10 6 0 3.038847 11.816509 5.600999 11 6 0 1.474406 12.219256 4.280183 12 6 0 -0.110571 10.438699 5.111383 13 6 0 -0.053997 9.196425 4.179093 14 6 0 -1.351649 8.342113 4.377330 15 6 0 -1.365899 7.116374 3.454367 16 6 0 -1.473549 7.894168 5.808170 17 6 0 -2.183208 7.277924 8.052647 18 6 0 -0.863213 7.031636 7.771602 19 6 0 2.980864 4.684896 11.265097 20 6 0 0.124512 6.436283 8.682369 21 6 0 -0.109829 6.366589 10.063976 22 6 0 0.820472 5.791125 10.913782 23 6 0 2.016710 5.277015 10.391875 24 6 0 2.266414 5.348559 9.014406 25 6 0 1.326433 5.923407 8.173218 26 6 0 0.067776 9.647530 2.727445 27 6 0 1.184460 9.289986 1.969986 28 6 0 1.297016 9.716452 0.655300 29 6 0 0.330568 10.498861 0.042115 30 6 0 -0.788110 10.862854 0.785097 31 6 0 -0.898398 10.436317 2.098821 32 1 0 3.991809 11.872401 6.110069 33 1 0 0.826363 12.616684 3.511547 34 1 0 0.907648 7.989445 5.327673 35 1 0 -2.211410 8.975223 4.141363 36 1 0 -2.733400 7.070028 8.959114 37 1 0 -1.019810 6.781004 10.485382 38 1 0 0.631589 5.744559 11.980856 39 1 0 3.191741 4.951470 8.610880 40 1 0 1.515240 5.972309 7.106714 41 1 0 1.959312 8.679506 2.416378 42 1 0 0.452556 10.813422 -0.988215 43 1 0 -1.576569 11.472908 0.358252 44 1 0 -0.940315 11.089420 4.830619 45 1 0 -0.256499 10.114573 6.143207 46 1 0 -0.483916 6.497373 3.634079 47 1 0 -2.259244 6.513436 3.636406 48 1 0 -1.368435 7.423864 2.405819 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.922302 0.000000 3 F 8.717427 5.423033 0.000000 4 O 4.641380 4.246342 4.794275 0.000000 5 N 5.444021 3.892376 5.611241 2.848132 0.000000 6 N 5.927712 5.193822 6.211644 3.089302 1.350393 7 N 7.630545 5.341978 5.674086 4.503494 2.192111 8 N 2.556170 5.270350 7.410443 2.765482 4.379395 9 N 9.349873 12.701486 13.154013 9.019399 10.173809 10 C 7.209802 5.856599 6.195763 4.069355 2.082660 11 C 6.598125 4.033526 5.268357 3.814070 1.346097 12 C 4.088439 3.016566 5.831955 2.422652 1.445700 13 C 4.036669 2.886880 4.882178 1.403391 2.499969 14 C 2.848277 3.008264 5.879265 2.439416 3.847988 15 C 3.715984 3.810019 5.598589 2.961012 5.058048 16 C 1.737811 4.232019 7.163096 2.934549 4.264952 17 C 1.714949 6.342568 9.528588 4.981527 5.922407 18 C 2.543481 6.357041 8.779957 4.077637 5.341394 19 C 8.189726 11.584495 12.253445 7.984472 9.173467 20 C 3.983259 7.641684 9.478472 4.755267 6.053146 21 C 4.700011 8.732630 10.835062 6.077781 7.046558 22 C 6.074503 9.958733 11.631945 6.965151 7.957436 23 C 6.765346 10.226372 11.213901 6.770572 8.005423 24 C 6.297209 9.317515 9.909061 5.613804 7.145497 25 C 4.981829 7.997579 8.971100 4.475645 6.121690 26 C 5.266550 2.375434 3.626658 2.358708 3.021609 27 C 6.424697 3.624940 2.348326 2.648797 3.667112 28 C 7.594727 4.078909 1.344125 4.034506 4.686435 29 C 7.841750 3.617567 2.352329 4.948075 5.160813 30 C 6.928436 2.343892 3.609727 4.798661 4.721752 31 C 5.608102 1.354903 4.068389 3.687029 3.689117 32 H 7.994285 6.931701 6.843302 4.793953 3.124786 33 H 6.784946 3.429434 5.072202 4.303365 2.136391 34 H 4.107355 4.782620 5.739360 0.977393 3.235258 35 H 2.844260 2.291429 6.230102 3.356930 4.116600 36 H 2.449201 7.253074 10.608339 6.045401 6.846028 37 H 4.424272 8.742952 11.364863 6.579637 7.295916 38 H 6.771314 10.820876 12.680471 7.986248 8.805296 39 H 7.122520 9.757408 9.747649 5.801866 7.474048 40 H 4.925762 7.377889 7.961540 3.627842 5.625443 41 H 6.561854 4.514052 2.590116 2.249198 3.779842 42 H 8.875263 4.505112 2.596590 5.992302 6.130325 43 H 7.369720 2.555279 4.509679 5.768241 5.451839 44 H 4.154732 2.315655 6.152687 3.361341 2.072818 45 H 3.493928 3.843434 6.773107 2.724635 2.043144 46 H 4.209979 4.652466 5.472929 2.626608 5.185005 47 H 3.464778 4.390635 6.573842 3.943764 5.962005 48 H 4.611189 3.469977 4.882251 3.361988 5.264101 6 7 8 9 10 6 N 0.000000 7 N 2.262875 0.000000 8 N 4.441575 6.435656 0.000000 9 N 9.183861 11.271794 7.633103 0.000000 10 C 1.321727 1.358182 5.736822 9.957044 0.000000 11 C 2.203814 1.321808 5.670650 11.346449 2.086681 12 C 2.433195 3.602927 3.376505 10.051521 3.472307 13 C 3.300468 4.419448 2.972270 10.015778 4.295619 14 C 4.609962 5.902244 2.478146 10.052634 5.731078 15 C 5.742538 6.941951 3.172653 10.365050 6.789778 16 C 4.708980 6.432063 1.304747 8.894475 5.982424 17 C 6.024091 8.037134 2.306655 7.760792 7.340244 18 C 5.238469 7.367698 1.378609 6.862937 6.544662 19 C 8.249276 10.395428 6.487260 1.163064 9.107429 20 C 5.628115 7.868429 2.462858 5.393499 6.850914 21 C 6.538027 8.792287 3.732572 4.832375 7.715825 22 C 7.264141 9.515871 4.877799 3.510128 8.333792 23 C 7.193546 9.404990 5.090138 2.592299 8.170816 24 C 6.373753 8.543819 4.252008 3.511433 7.354072 25 C 5.539934 7.737860 2.871017 4.834140 6.654120 26 C 4.033756 4.385133 4.429253 11.351389 4.667874 27 C 4.410494 4.499257 5.185514 11.517953 4.796491 28 C 5.498616 5.081128 6.535058 12.831775 5.648376 29 C 6.191074 5.538906 7.210539 13.923303 6.322355 30 C 5.929510 5.442146 6.691982 13.795939 6.224787 31 C 4.919699 4.885084 5.366957 12.576428 5.447209 32 H 2.100819 2.150900 6.355514 9.658679 1.081856 33 H 3.232641 2.148794 6.166633 12.291542 3.146614 34 H 3.247196 5.033974 1.916719 8.167366 4.388978 35 H 5.086244 6.135698 3.322265 10.948821 6.145620 36 H 6.893205 8.925593 3.350540 7.716916 8.192976 37 H 6.903049 9.111437 4.073279 5.635858 8.104703 38 H 8.093153 10.325006 5.836138 3.492077 9.130500 39 H 6.636714 8.693862 4.891990 3.494868 7.497434 40 H 5.132533 7.224797 2.524714 5.648324 6.224406 41 H 4.199318 4.564560 4.928020 10.709433 4.598695 42 H 7.139653 6.266666 8.283675 14.924779 7.149324 43 H 6.725911 6.112021 7.453351 14.709299 6.993320 44 H 3.260680 3.958118 4.089055 10.982971 4.117751 45 H 2.519288 4.186327 2.765975 9.227463 3.748317 46 H 5.644308 6.975034 2.990950 9.638830 6.676215 47 H 6.640193 7.930156 3.470088 10.544166 7.749321 48 H 6.089314 6.953962 4.179878 11.327720 6.994902 11 12 13 14 15 11 C 0.000000 12 C 2.524565 0.000000 13 C 3.388767 1.554223 0.000000 14 C 4.798777 2.544559 1.566221 0.000000 15 C 5.898195 3.919106 2.563772 1.534438 0.000000 16 C 5.452666 2.969488 2.522874 1.504266 2.481318 17 C 7.212932 4.789296 4.818569 3.915603 4.673144 18 C 6.675767 4.387631 4.271682 3.671104 4.347228 19 C 10.383883 8.973929 8.931726 8.921168 9.263581 20 C 7.392173 5.369034 5.284860 4.934025 5.478672 21 C 8.379485 6.411728 6.530157 6.146769 6.769551 22 C 9.260298 7.492303 7.597157 7.345125 7.885390 23 C 9.265073 7.684523 7.632055 7.544231 7.934374 24 C 8.381326 6.840553 6.600806 6.599562 6.872619 25 C 7.403737 5.641601 5.345210 5.237464 5.562317 26 C 3.317134 2.518118 1.524993 2.537912 2.998431 27 C 3.741885 3.586785 2.534301 3.622929 3.665011 28 C 4.408545 4.728596 3.809564 4.770507 4.656855 29 C 4.714801 5.088783 4.354173 5.125964 5.095359 30 C 4.378862 4.399514 3.851638 4.424460 4.636265 31 C 3.683397 3.113874 2.564737 3.127735 3.616364 32 H 3.131471 4.458968 5.220925 6.634596 7.640522 33 H 1.081069 2.860234 3.594276 4.874964 5.921376 34 H 4.394285 2.661276 1.923746 2.476278 3.072547 35 H 4.912052 2.737924 2.169052 1.093480 2.154570 36 H 8.130963 5.747365 5.877871 4.951786 5.672252 37 H 8.619756 6.563940 6.821755 6.313120 7.047512 38 H 10.096158 8.353167 8.558792 8.276119 8.864133 39 H 8.632780 7.298042 6.942276 7.075436 7.214466 40 H 6.856769 5.154924 4.629081 4.613519 4.790561 41 H 4.029731 3.826516 2.725396 3.862852 3.818092 42 H 5.547663 6.136989 5.438046 6.176697 6.059000 43 H 5.024642 5.080453 4.701002 5.099554 5.348804 44 H 2.722202 1.091212 2.189401 2.814669 4.226143 45 H 3.300997 1.091336 2.177555 2.731171 4.177299 46 H 6.082140 4.225620 2.786890 2.169896 1.092406 47 H 6.849158 4.711692 3.515118 2.171809 1.093040 48 H 5.881392 4.241643 2.830940 2.174929 1.092708 16 17 18 19 20 16 C 0.000000 17 C 2.433321 0.000000 18 C 2.229695 1.371871 0.000000 19 C 7.740754 6.611449 5.699879 0.000000 20 C 3.597256 2.535838 1.469538 4.230436 0.000000 21 C 4.722830 3.029006 2.502969 3.717952 1.403073 22 C 5.979348 4.406672 3.774514 2.452439 2.424829 23 C 6.327855 5.207200 4.270653 1.429236 2.801201 24 C 5.545034 4.944346 3.764555 2.452855 2.425106 25 C 4.161400 3.763885 2.486768 3.718974 1.402459 26 C 3.865336 6.248178 5.757878 10.295888 6.765828 27 C 4.872882 7.237980 6.553767 10.527726 7.370427 28 C 6.127709 8.531068 7.906742 11.862533 8.750320 29 C 6.579259 8.992338 8.555217 12.914395 9.549921 30 C 5.874877 8.222853 7.968383 12.735883 9.099138 31 C 4.533496 6.861066 6.616157 11.495570 7.771082 32 H 6.766655 7.938114 7.054426 8.902615 7.150111 33 H 5.732907 7.627678 7.224645 11.299234 8.088717 34 H 2.431061 4.181523 3.166408 7.104314 3.778836 35 H 2.119283 4.263773 4.332874 9.803785 5.702936 36 H 3.492117 1.080562 2.215685 6.607513 2.940388 37 H 4.829217 2.742011 2.729825 4.583342 2.163138 38 H 6.866912 5.070021 4.648529 2.674750 3.408171 39 H 6.187050 5.883373 4.634019 2.675892 3.408471 40 H 3.783202 4.034592 2.687245 4.593217 2.152228 41 H 4.889329 7.133893 6.273798 9.762188 6.903708 42 H 7.643479 10.059035 9.631591 13.931792 10.620129 43 H 6.520705 8.784624 8.671305 13.631088 9.876851 44 H 3.383722 5.143321 5.012079 9.889190 6.133638 45 H 2.554145 3.924888 3.538964 8.136071 4.485791 46 H 2.767143 4.797979 4.189081 8.574510 5.085189 47 H 2.690780 4.482567 4.395143 9.433939 5.581217 48 H 3.436310 5.707173 5.403769 10.242322 6.526813 21 22 23 24 25 21 C 0.000000 22 C 1.385203 0.000000 23 C 2.411816 1.402741 0.000000 24 C 2.790074 2.427806 1.401745 0.000000 25 C 2.415414 2.790016 2.411793 1.386223 0.000000 26 C 8.038707 9.080447 9.035664 7.927234 6.716379 27 C 8.702535 9.610724 9.366151 8.144282 7.059327 28 C 10.085831 10.994168 10.725085 9.481185 8.420638 29 C 10.849301 11.857316 11.714448 10.524976 9.383036 30 C 10.333154 11.441164 11.461186 10.366248 9.135302 31 C 8.979322 10.111175 10.192693 9.150226 7.887619 32 H 7.922802 8.373467 8.107650 7.346610 6.837495 33 H 9.103542 10.068832 10.130478 9.229347 8.171977 34 H 5.108962 6.003734 5.850935 4.734187 3.541330 35 H 6.804334 8.074431 8.403727 7.546532 6.171366 36 H 2.932349 4.252802 5.275532 5.288161 4.291225 37 H 1.085076 2.133079 3.389864 3.874912 3.403885 38 H 2.147336 1.084662 2.159171 3.410175 3.874649 39 H 3.874844 3.410468 2.158384 1.084778 2.148391 40 H 3.397309 3.874184 3.395172 2.143039 1.084191 41 H 8.253284 9.046855 8.671147 7.397533 6.413877 42 H 11.926506 12.923481 12.751660 11.541544 10.421504 43 H 11.064669 12.224879 12.327787 11.278527 10.014892 44 H 7.098089 8.256947 8.570625 7.793887 6.557347 45 H 5.425986 6.527668 6.827929 6.109317 4.918585 46 H 6.442098 7.429287 7.308229 6.150774 4.920425 47 H 6.779027 7.935149 8.090048 7.124703 5.812733 48 H 7.832579 8.935468 8.935618 7.822560 6.540380 26 27 28 29 30 26 C 0.000000 27 C 1.395911 0.000000 28 C 2.410304 1.386701 0.000000 29 C 2.829280 2.430473 1.386428 0.000000 30 C 2.445868 2.787276 2.383030 1.391386 0.000000 31 C 1.396727 2.380961 2.724299 2.396730 1.385629 32 H 5.638283 5.629420 6.454806 7.218820 7.226488 33 H 3.163249 3.683960 4.097683 4.094868 3.621598 34 H 3.196219 3.611384 4.996521 5.879398 5.636228 35 H 2.765113 4.043005 5.001111 5.058356 4.105296 36 H 7.302314 8.314190 9.602142 10.032830 9.218689 37 H 8.341786 9.146900 10.517369 11.167266 10.526667 38 H 10.058662 10.634531 12.020272 12.854087 12.391832 39 H 8.150272 8.182504 9.465003 10.601113 10.584260 40 H 5.897490 6.123918 7.462370 8.473587 8.317793 41 H 2.147497 1.082750 2.148322 3.405875 3.869937 42 H 3.913246 3.406977 2.148860 1.084163 2.164793 43 H 3.413056 3.871190 3.380956 2.164689 1.084449 44 H 2.742013 3.991974 4.931935 4.989357 4.054719 45 H 3.462761 4.491334 5.717432 6.141308 5.436164 46 H 3.324129 3.653953 4.733636 5.438520 5.221748 47 H 4.007964 4.727080 5.638554 5.958999 5.404779 48 H 2.666615 3.192121 3.927455 4.234302 3.845799 31 32 33 34 35 31 C 0.000000 32 H 6.485875 0.000000 33 H 3.118428 4.162490 0.000000 34 H 4.435592 5.020113 4.971545 0.000000 35 H 2.833862 7.123859 4.783824 3.479600 0.000000 36 H 7.858928 8.741183 8.550631 5.223976 5.207011 37 H 9.149342 8.377470 9.278895 5.637144 6.817704 38 H 11.045727 9.127303 10.908402 7.027131 8.943013 39 H 9.445618 7.402260 9.505457 5.022531 8.084628 40 H 7.129657 6.475939 7.586007 2.757352 5.630161 41 H 3.369531 5.288571 4.240795 3.171406 4.523046 42 H 3.390734 8.002087 4.862031 6.933426 6.065333 43 H 2.136356 8.015599 4.126206 6.557514 4.577487 44 H 2.809096 5.155182 2.682096 3.643058 2.561364 45 H 4.107629 4.597736 3.789299 2.556658 3.021122 46 H 4.247834 7.419810 6.259218 2.651602 3.062893 47 H 4.427761 8.597277 6.840043 3.881777 2.513497 48 H 3.064320 7.889434 5.745011 3.746688 2.475770 36 37 38 39 40 36 H 0.000000 37 H 2.312881 0.000000 38 H 4.712849 2.457190 0.000000 39 H 6.302130 4.959649 4.305822 0.000000 40 H 4.763120 4.300682 4.958828 2.472910 0.000000 41 H 8.210929 8.808423 10.092374 7.334098 5.433725 42 H 11.095614 12.250375 13.925596 11.576193 9.491762 43 H 9.731312 11.175093 13.144385 11.548671 9.238918 44 H 6.034495 7.109508 9.064453 8.308952 6.115160 45 H 4.830489 5.527188 7.346010 6.681122 4.607141 46 H 5.808968 6.878081 8.454572 6.377212 4.041226 47 H 5.372694 6.965362 8.864420 7.543100 5.155829 48 H 6.703283 8.112593 9.924793 8.087690 5.702719 41 42 43 44 45 41 H 0.000000 42 H 4.291289 0.000000 43 H 4.953930 2.522943 0.000000 44 H 4.477062 5.989582 4.533647 0.000000 45 H 4.567110 7.200579 6.087148 1.772236 0.000000 46 H 3.494834 6.393032 6.056474 4.767275 4.408127 47 H 4.896584 6.872471 5.984037 4.909720 4.823197 48 H 3.556775 5.130748 4.542093 4.415795 4.737551 46 47 48 46 H 0.000000 47 H 1.775401 0.000000 48 H 1.774650 1.771091 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2295883 0.0722156 0.0655257 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2349524332 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-53453.chk" B after Tr= 0.000015 0.000005 -0.000008 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40649283. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1643. Iteration 1 A*A^-1 deviation from orthogonality is 1.78D-15 for 2347 65. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 3148. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 2458 1406. Error on total polarization charges = 0.00935 SCF Done: E(RAPF) = -1794.20712089 A.U. after 4 cycles NFock= 4 Conv=0.22D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000016 0.000000246 0.000000016 2 9 0.000000272 0.000000811 0.000000457 3 9 -0.000000030 0.000000695 0.000000104 4 8 -0.000000085 0.000000080 0.000000004 5 7 0.000000517 -0.000000128 0.000000542 6 7 0.000000201 -0.000000257 0.000000394 7 7 0.000000621 -0.000000127 0.000000601 8 7 -0.000000074 -0.000000086 -0.000000151 9 7 -0.000000423 -0.000001671 -0.000000844 10 6 0.000000431 -0.000000513 0.000000523 11 6 0.000000351 0.000000041 0.000000630 12 6 0.000000357 0.000000232 0.000000340 13 6 0.000000088 0.000000202 0.000000165 14 6 -0.000000024 0.000000406 0.000000013 15 6 -0.000000299 0.000000624 -0.000000214 16 6 -0.000000223 0.000000189 -0.000000037 17 6 -0.000000088 -0.000000110 -0.000000168 18 6 -0.000000113 -0.000000249 -0.000000258 19 6 -0.000000417 -0.000001385 -0.000000781 20 6 -0.000000203 -0.000000529 -0.000000444 21 6 -0.000000182 -0.000000786 -0.000000378 22 6 -0.000000311 -0.000001018 -0.000000478 23 6 -0.000000275 -0.000001154 -0.000000627 24 6 -0.000000357 -0.000000903 -0.000000634 25 6 -0.000000340 -0.000000577 -0.000000488 26 6 0.000000100 0.000000535 0.000000153 27 6 -0.000000001 0.000000490 0.000000150 28 6 0.000000063 0.000000730 0.000000118 29 6 0.000000145 0.000000968 0.000000364 30 6 0.000000173 0.000000995 0.000000516 31 6 0.000000170 0.000000771 0.000000319 32 1 0.000000519 -0.000000636 0.000000520 33 1 0.000000545 0.000000297 0.000000720 34 1 -0.000000080 -0.000000033 -0.000000150 35 1 0.000000064 0.000000611 0.000000152 36 1 -0.000000160 -0.000000183 -0.000000177 37 1 -0.000000117 -0.000000732 -0.000000268 38 1 -0.000000231 -0.000001220 -0.000000504 39 1 -0.000000417 -0.000000958 -0.000000715 40 1 -0.000000298 -0.000000469 -0.000000460 41 1 -0.000000072 0.000000318 0.000000000 42 1 0.000000160 0.000001143 0.000000397 43 1 0.000000292 0.000001186 0.000000568 44 1 0.000000360 0.000000278 0.000000544 45 1 0.000000250 -0.000000031 0.000000264 46 1 -0.000000319 0.000000445 -0.000000334 47 1 -0.000000319 0.000000688 -0.000000302 48 1 -0.000000236 0.000000775 -0.000000161 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001671 RMS 0.000000497 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000144 RMS 0.000000029 Search for a local minimum. Step number 123 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 123 DE= -1.50D-11 DEPred=-6.48D-12 R= 2.32D+00 Trust test= 2.32D+00 RLast= 5.66D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 ITU= -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= -1 -1 0 0 -1 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 -1 0 0 ITU= 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 0 -1 -1 0 0 0 -1 0 ITU= -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 0 0 -1 0 0 Eigenvalues --- 0.00222 0.00286 0.00302 0.00402 0.00504 Eigenvalues --- 0.00813 0.00948 0.01268 0.01473 0.01637 Eigenvalues --- 0.01795 0.01929 0.02049 0.02068 0.02079 Eigenvalues --- 0.02129 0.02143 0.02154 0.02175 0.02186 Eigenvalues --- 0.02195 0.02202 0.02213 0.02229 0.02234 Eigenvalues --- 0.02255 0.02268 0.02290 0.02305 0.02413 Eigenvalues --- 0.02476 0.02502 0.03123 0.04586 0.04694 Eigenvalues --- 0.04884 0.05088 0.05497 0.05563 0.05582 Eigenvalues --- 0.05801 0.06104 0.06284 0.06627 0.07318 Eigenvalues --- 0.07400 0.08459 0.08638 0.09900 0.12600 Eigenvalues --- 0.15078 0.15507 0.15784 0.15944 0.15959 Eigenvalues --- 0.15994 0.16001 0.16002 0.16011 0.16021 Eigenvalues --- 0.16026 0.16121 0.16191 0.16967 0.18637 Eigenvalues --- 0.19119 0.19349 0.20690 0.21998 0.22062 Eigenvalues --- 0.22355 0.22818 0.23015 0.23409 0.23760 Eigenvalues --- 0.23982 0.24477 0.24678 0.24852 0.24981 Eigenvalues --- 0.25087 0.25173 0.25808 0.26404 0.26583 Eigenvalues --- 0.27226 0.28521 0.29405 0.30088 0.31096 Eigenvalues --- 0.32188 0.33623 0.34445 0.34502 0.34532 Eigenvalues --- 0.34671 0.34741 0.34816 0.34997 0.35354 Eigenvalues --- 0.35415 0.35439 0.35466 0.35496 0.35577 Eigenvalues --- 0.35686 0.35982 0.36126 0.36543 0.37110 Eigenvalues --- 0.39627 0.40892 0.41299 0.42137 0.42340 Eigenvalues --- 0.42872 0.44216 0.45320 0.45568 0.46570 Eigenvalues --- 0.46785 0.46879 0.47225 0.47366 0.47549 Eigenvalues --- 0.47935 0.48504 0.49181 0.51298 0.51475 Eigenvalues --- 0.52637 0.53756 0.54057 0.56218 0.59269 Eigenvalues --- 0.65091 0.67583 1.26679 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 123 122 121 120 119 118 117 116 115 114 RFO step: Lambda=-1.55169920D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.21648126D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001701 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28399 -0.00000 0.00000 -0.00000 -0.00000 3.28399 R2 3.24078 -0.00000 0.00000 -0.00000 -0.00000 3.24078 R3 2.56040 -0.00000 0.00000 -0.00000 -0.00000 2.56039 R4 2.54003 -0.00000 0.00000 -0.00000 -0.00000 2.54003 R5 2.65202 -0.00000 0.00000 -0.00000 -0.00000 2.65202 R6 1.84701 -0.00000 0.00000 -0.00000 -0.00000 1.84701 R7 2.55187 -0.00000 0.00000 -0.00000 -0.00000 2.55187 R8 2.54375 -0.00000 0.00000 0.00000 0.00000 2.54375 R9 2.73198 -0.00000 0.00000 -0.00000 -0.00000 2.73198 R10 2.49770 -0.00000 0.00000 0.00000 0.00000 2.49770 R11 2.56659 0.00000 0.00000 0.00000 0.00000 2.56659 R12 2.49785 0.00000 0.00000 0.00000 0.00000 2.49785 R13 2.46561 0.00000 0.00000 0.00000 0.00000 2.46561 R14 2.60519 -0.00000 0.00000 0.00000 0.00000 2.60519 R15 2.19787 0.00000 0.00000 0.00000 0.00000 2.19787 R16 2.04441 0.00000 0.00000 0.00000 0.00000 2.04441 R17 2.04293 -0.00000 0.00000 -0.00000 -0.00000 2.04293 R18 2.93706 0.00000 0.00000 0.00000 0.00000 2.93706 R19 2.06209 -0.00000 0.00000 -0.00000 -0.00000 2.06209 R20 2.06233 -0.00000 0.00000 -0.00000 -0.00000 2.06233 R21 2.95973 -0.00000 0.00000 -0.00000 -0.00000 2.95973 R22 2.88182 0.00000 0.00000 0.00000 0.00000 2.88182 R23 2.89967 0.00000 0.00000 0.00000 0.00000 2.89967 R24 2.84265 0.00000 0.00000 0.00000 0.00000 2.84265 R25 2.06638 -0.00000 0.00000 -0.00000 -0.00000 2.06638 R26 2.06435 0.00000 0.00000 0.00000 0.00000 2.06435 R27 2.06555 -0.00000 0.00000 -0.00000 -0.00000 2.06555 R28 2.06492 0.00000 0.00000 0.00000 0.00000 2.06492 R29 2.59246 0.00000 0.00000 0.00000 0.00000 2.59246 R30 2.04197 0.00000 0.00000 0.00000 0.00000 2.04197 R31 2.77702 -0.00000 0.00000 -0.00000 -0.00000 2.77702 R32 2.70086 -0.00000 0.00000 -0.00000 -0.00000 2.70086 R33 2.65142 0.00000 0.00000 0.00000 0.00000 2.65142 R34 2.65026 -0.00000 0.00000 -0.00000 -0.00000 2.65026 R35 2.61765 -0.00000 0.00000 -0.00000 -0.00000 2.61765 R36 2.05050 -0.00000 0.00000 -0.00000 -0.00000 2.05050 R37 2.65080 0.00000 0.00000 0.00000 0.00000 2.65080 R38 2.04971 0.00000 0.00000 -0.00000 -0.00000 2.04971 R39 2.64891 0.00000 0.00000 -0.00000 -0.00000 2.64891 R40 2.61958 0.00000 0.00000 0.00000 0.00000 2.61958 R41 2.04993 0.00000 0.00000 0.00000 0.00000 2.04993 R42 2.04882 -0.00000 0.00000 -0.00000 -0.00000 2.04882 R43 2.63789 -0.00000 0.00000 -0.00000 -0.00000 2.63789 R44 2.63943 0.00000 0.00000 0.00000 0.00000 2.63943 R45 2.62049 0.00000 0.00000 0.00000 0.00000 2.62049 R46 2.04610 -0.00000 0.00000 -0.00000 -0.00000 2.04610 R47 2.61997 0.00000 0.00000 -0.00000 -0.00000 2.61997 R48 2.62934 0.00000 0.00000 0.00000 0.00000 2.62934 R49 2.04877 0.00000 0.00000 0.00000 0.00000 2.04877 R50 2.61846 -0.00000 0.00000 -0.00000 -0.00000 2.61846 R51 2.04931 0.00000 0.00000 -0.00000 -0.00000 2.04931 A1 1.56409 0.00000 0.00000 0.00000 0.00000 1.56409 A2 1.85758 -0.00000 0.00000 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0.00000 0.00000 0.00000 0.01275 D103 0.00008 0.00000 0.00000 0.00000 0.00000 0.00008 D104 3.14111 0.00000 0.00000 0.00000 0.00000 3.14111 D105 -0.01083 0.00000 0.00000 -0.00000 -0.00000 -0.01083 D106 3.12856 -0.00000 0.00000 -0.00000 -0.00000 3.12856 D107 -3.13885 0.00000 0.00000 -0.00000 -0.00000 -3.13886 D108 0.00054 -0.00000 0.00000 -0.00000 -0.00000 0.00054 D109 3.14109 -0.00000 0.00000 -0.00000 -0.00000 3.14109 D110 -0.00063 0.00000 0.00000 0.00000 0.00000 -0.00063 D111 0.00006 -0.00000 0.00000 0.00000 0.00000 0.00006 D112 3.14153 0.00000 0.00000 0.00000 0.00000 3.14153 D113 -3.14116 -0.00000 0.00000 -0.00000 -0.00000 -3.14116 D114 0.00016 -0.00000 0.00000 -0.00000 -0.00000 0.00016 D115 0.00055 -0.00000 0.00000 -0.00000 -0.00000 0.00055 D116 -3.14131 -0.00000 0.00000 -0.00000 -0.00000 -3.14131 D117 0.00006 0.00000 0.00000 0.00000 0.00000 0.00006 D118 -3.14080 0.00000 0.00000 0.00000 0.00000 -3.14080 D119 -3.14126 0.00000 0.00000 0.00000 0.00000 -3.14126 D120 0.00106 -0.00000 0.00000 0.00000 0.00000 0.00106 D121 3.13882 -0.00000 0.00000 -0.00000 -0.00000 3.13882 D122 -0.00061 0.00000 0.00000 0.00000 0.00000 -0.00061 D123 -0.00349 -0.00000 0.00000 -0.00000 -0.00000 -0.00349 D124 3.14026 0.00000 0.00000 0.00000 0.00000 3.14026 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000108 0.000006 NO RMS Displacement 0.000017 0.000004 NO Predicted change in Energy=-6.000474D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965005 7.977807 6.696179 2 9 0 -2.000555 10.814034 2.790447 3 9 0 2.384590 9.355875 -0.047433 4 8 0 1.084286 8.430108 4.473323 5 7 0 1.112234 11.209731 5.093615 6 7 0 2.117109 10.937277 5.953589 7 7 0 2.694601 12.634669 4.573020 8 7 0 -0.488044 7.380430 6.491699 9 7 0 3.764724 4.202467 11.976112 10 6 0 3.038855 11.816498 5.601001 11 6 0 1.474420 12.219244 4.280177 12 6 0 -0.110568 10.438700 5.111383 13 6 0 -0.053998 9.196426 4.179093 14 6 0 -1.351652 8.342117 4.377332 15 6 0 -1.365906 7.116378 3.454369 16 6 0 -1.473551 7.894171 5.808172 17 6 0 -2.183210 7.277921 8.052647 18 6 0 -0.863214 7.031636 7.771603 19 6 0 2.980868 4.684904 11.265098 20 6 0 0.124511 6.436284 8.682369 21 6 0 -0.109843 6.366562 10.063973 22 6 0 0.820460 5.791101 10.913779 23 6 0 2.016712 5.277021 10.391876 24 6 0 2.266429 5.348592 9.014411 25 6 0 1.326446 5.923438 8.173222 26 6 0 0.067773 9.647529 2.727445 27 6 0 1.184456 9.289982 1.969984 28 6 0 1.297011 9.716448 0.655298 29 6 0 0.330565 10.498859 0.042113 30 6 0 -0.788112 10.862855 0.785097 31 6 0 -0.898400 10.436319 2.098821 32 1 0 3.991815 11.872388 6.110074 33 1 0 0.826382 12.616671 3.511535 34 1 0 0.907646 7.989446 5.327673 35 1 0 -2.211411 8.975230 4.141367 36 1 0 -2.733404 7.070024 8.959113 37 1 0 -1.019836 6.780952 10.485378 38 1 0 0.631566 5.744513 11.980850 39 1 0 3.191767 4.951527 8.610888 40 1 0 1.515264 5.972360 7.106721 41 1 0 1.959306 8.679500 2.416376 42 1 0 0.452552 10.813419 -0.988217 43 1 0 -1.576569 11.472910 0.358252 44 1 0 -0.940310 11.089425 4.830619 45 1 0 -0.256496 10.114575 6.143207 46 1 0 -0.483924 6.497376 3.634077 47 1 0 -2.259251 6.513441 3.636410 48 1 0 -1.368446 7.423869 2.405820 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.922306 0.000000 3 F 8.717427 5.423033 0.000000 4 O 4.641381 4.246343 4.794275 0.000000 5 N 5.444027 3.892379 5.611243 2.848130 0.000000 6 N 5.927714 5.193825 6.211654 3.089305 1.350393 7 N 7.630551 5.341982 5.674080 4.503486 2.192111 8 N 2.556170 5.270351 7.410443 2.765481 4.379392 9 N 9.349873 12.701485 13.154012 9.019398 10.173801 10 C 7.209805 5.856603 6.195768 4.069353 2.082660 11 C 6.598133 4.033530 5.268349 3.814061 1.346097 12 C 4.088446 3.016566 5.831956 2.422651 1.445700 13 C 4.036671 2.886880 4.882178 1.403391 2.499969 14 C 2.848277 3.008265 5.879265 2.439416 3.847987 15 C 3.715980 3.810017 5.598588 2.961013 5.058047 16 C 1.737810 4.232020 7.163096 2.934549 4.264952 17 C 1.714949 6.342572 9.528588 4.981528 5.922411 18 C 2.543481 6.357043 8.779957 4.077638 5.341394 19 C 8.189727 11.584495 12.253443 7.984471 9.173459 20 C 3.983259 7.641685 9.478471 4.755267 6.053144 21 C 4.700010 8.732640 10.835069 6.077790 7.046576 22 C 6.074502 9.958741 11.631951 6.965158 7.957449 23 C 6.765347 10.226372 11.213900 6.770571 8.005417 24 C 6.297211 9.317507 9.909051 5.613793 7.145471 25 C 4.981831 7.997571 8.971091 4.475633 6.121664 26 C 5.266552 2.375434 3.626658 2.358708 3.021611 27 C 6.424698 3.624940 2.348326 2.648797 3.667113 28 C 7.594728 4.078909 1.344125 4.034506 4.686437 29 C 7.841752 3.617567 2.352329 4.948075 5.160815 30 C 6.928438 2.343892 3.609727 4.798661 4.721754 31 C 5.608105 1.354903 4.068389 3.687030 3.689120 32 H 7.994287 6.931705 6.843311 4.793951 3.124786 33 H 6.784956 3.429437 5.072185 4.303354 2.136391 34 H 4.107355 4.782619 5.739360 0.977393 3.235255 35 H 2.844261 2.291429 6.230102 3.356929 4.116599 36 H 2.449199 7.253077 10.608338 6.045402 6.846034 37 H 4.424270 8.742970 11.364878 6.579654 7.295952 38 H 6.771313 10.820889 12.680482 7.986259 8.805320 39 H 7.122522 9.757394 9.747632 5.801848 7.474007 40 H 4.925765 7.377873 7.961521 3.627816 5.625396 41 H 6.561854 4.514052 2.590116 2.249198 3.779842 42 H 8.875265 4.505112 2.596590 5.992302 6.130328 43 H 7.369723 2.555279 4.509679 5.768241 5.451842 44 H 4.154741 2.315656 6.152687 3.361341 2.072819 45 H 3.493934 3.843434 6.773108 2.724635 2.043143 46 H 4.209976 4.652464 5.472925 2.626608 5.185003 47 H 3.464771 4.390635 6.573842 3.943765 5.962005 48 H 4.611185 3.469975 4.882251 3.361991 5.264101 6 7 8 9 10 6 N 0.000000 7 N 2.262876 0.000000 8 N 4.441571 6.435650 0.000000 9 N 9.183849 11.271777 7.633104 0.000000 10 C 1.321727 1.358182 5.736816 9.957027 0.000000 11 C 2.203814 1.321808 5.670646 11.346437 2.086681 12 C 2.433194 3.602927 3.376504 10.051517 3.472307 13 C 3.300471 4.419445 2.972269 10.015776 4.295619 14 C 4.609962 5.902242 2.478146 10.052635 5.731076 15 C 5.742540 6.941947 3.172655 10.365055 6.789777 16 C 4.708979 6.432061 1.304747 8.894476 5.982422 17 C 6.024092 8.037139 2.306654 7.760793 7.340246 18 C 5.238467 7.367697 1.378609 6.862937 6.544659 19 C 8.249265 10.395413 6.487260 1.163064 9.107413 20 C 5.628110 7.868423 2.462858 5.393499 6.850907 21 C 6.538044 8.792306 3.732574 4.832375 7.715842 22 C 7.264153 9.515884 4.877801 3.510128 8.333804 23 C 7.193537 9.404977 5.090139 2.592299 8.170802 24 C 6.373722 8.543781 4.252007 3.511433 7.354034 25 C 5.539901 7.737824 2.871014 4.834140 6.654083 26 C 4.033762 4.385131 4.429253 11.351387 4.667877 27 C 4.410503 4.499252 5.185514 11.517951 4.796495 28 C 5.498625 5.081124 6.535058 12.831774 5.648381 29 C 6.191082 5.538905 7.210539 13.923302 6.322361 30 C 5.929516 5.442148 6.691983 13.795938 6.224792 31 C 4.919704 4.885086 5.366957 12.576427 5.447213 32 H 2.100819 2.150900 6.355507 9.658657 1.081856 33 H 3.232641 2.148794 6.166629 12.291531 3.146614 34 H 3.247196 5.033965 1.916718 8.167365 4.388973 35 H 5.086243 6.135697 3.322264 10.948821 6.145619 36 H 6.893206 8.925599 3.350541 7.716918 8.192978 37 H 6.903084 9.111477 4.073284 5.635858 8.104741 38 H 8.093177 10.325033 5.836140 3.492077 9.130527 39 H 6.636666 8.693803 4.891987 3.494869 7.497374 40 H 5.132478 7.224738 2.524709 5.648324 6.224345 41 H 4.199326 4.564552 4.928019 10.709432 4.598697 42 H 7.139661 6.266665 8.283675 14.924778 7.149330 43 H 6.725917 6.112025 7.453352 14.709297 6.993326 44 H 3.260678 3.958120 4.089055 10.982969 4.117751 45 H 2.519285 4.186327 2.765974 9.227460 3.748315 46 H 5.644310 6.975027 2.990953 9.638836 6.676213 47 H 6.640194 7.930153 3.470089 10.544170 7.749320 48 H 6.089318 6.953959 4.179880 11.327725 6.994903 11 12 13 14 15 11 C 0.000000 12 C 2.524565 0.000000 13 C 3.388763 1.554224 0.000000 14 C 4.798775 2.544560 1.566221 0.000000 15 C 5.898191 3.919106 2.563772 1.534438 0.000000 16 C 5.452666 2.969489 2.522874 1.504267 2.481318 17 C 7.212938 4.789302 4.818571 3.915603 4.673141 18 C 6.675768 4.387634 4.271683 3.671104 4.347228 19 C 10.383872 8.973926 8.931725 8.921169 9.263585 20 C 7.392170 5.369035 5.284860 4.934025 5.478673 21 C 8.379504 6.411745 6.530166 6.146772 6.769549 22 C 9.260312 7.492316 7.597165 7.345127 7.885389 23 C 9.265064 7.684521 7.632054 7.544232 7.934378 24 C 8.381295 6.840537 6.600796 6.599561 6.872627 25 C 7.403707 5.641584 5.345199 5.237462 5.562324 26 C 3.317130 2.518118 1.524994 2.537912 2.998430 27 C 3.741878 3.586785 2.534302 3.622929 3.665010 28 C 4.408539 4.728596 3.809564 4.770507 4.656854 29 C 4.714798 5.088783 4.354173 5.125964 5.095358 30 C 4.378861 4.399514 3.851638 4.424460 4.636264 31 C 3.683397 3.113874 2.564738 3.127736 3.616362 32 H 3.131471 4.458967 5.220926 6.634595 7.640522 33 H 1.081069 2.860235 3.594270 4.874961 5.921369 34 H 4.394278 2.661276 1.923745 2.476278 3.072549 35 H 4.912052 2.737923 2.169051 1.093480 2.154571 36 H 8.130971 5.747371 5.877873 4.951785 5.672249 37 H 8.619794 6.563971 6.821773 6.313126 7.047507 38 H 10.096184 8.353188 8.558804 8.276122 8.864130 39 H 8.632732 7.298015 6.942259 7.075433 7.214476 40 H 6.856718 5.154891 4.629059 4.613515 4.790574 41 H 4.029722 3.826516 2.725395 3.862851 3.818091 42 H 5.547660 6.136989 5.438046 6.176698 6.058999 43 H 5.024644 5.080453 4.701003 5.099554 5.348802 44 H 2.722205 1.091211 2.189402 2.814671 4.226144 45 H 3.300998 1.091336 2.177555 2.731170 4.177299 46 H 6.082132 4.225620 2.786889 2.169895 1.092406 47 H 6.849155 4.711693 3.515118 2.171810 1.093040 48 H 5.881388 4.241643 2.830941 2.174930 1.092708 16 17 18 19 20 16 C 0.000000 17 C 2.433321 0.000000 18 C 2.229695 1.371871 0.000000 19 C 7.740755 6.611450 5.699880 0.000000 20 C 3.597256 2.535839 1.469538 4.230437 0.000000 21 C 4.722832 3.029003 2.502969 3.717952 1.403073 22 C 5.979349 4.406670 3.774514 2.452440 2.424829 23 C 6.327856 5.207201 4.270654 1.429236 2.801201 24 C 5.545033 4.944349 3.764555 2.452855 2.425106 25 C 4.161399 3.763888 2.486768 3.718974 1.402459 26 C 3.865336 6.248180 5.757879 10.295887 6.765829 27 C 4.872882 7.237980 6.553767 10.527725 7.370427 28 C 6.127709 8.531068 7.906743 11.862532 8.750320 29 C 6.579260 8.992339 8.555218 12.914393 9.549921 30 C 5.874878 8.222855 7.968384 12.735882 9.099138 31 C 4.533497 6.861068 6.616159 11.495569 7.771083 32 H 6.766652 7.938114 7.054422 8.902596 7.150103 33 H 5.732908 7.627686 7.224647 11.299224 8.088716 34 H 2.431061 4.181524 3.166408 7.104313 3.778836 35 H 2.119283 4.263773 4.332874 9.803785 5.702936 36 H 3.492116 1.080562 2.215685 6.607516 2.940389 37 H 4.829220 2.742005 2.729825 4.583341 2.163138 38 H 6.866914 5.070018 4.648529 2.674751 3.408171 39 H 6.187048 5.883377 4.634019 2.675892 3.408471 40 H 3.783200 4.034597 2.687246 4.593216 2.152228 41 H 4.889328 7.133893 6.273798 9.762186 6.903707 42 H 7.643479 10.059036 9.631592 13.931791 10.620129 43 H 6.520706 8.784627 8.671307 13.631087 9.876852 44 H 3.383726 5.143328 5.012083 9.889188 6.133640 45 H 2.554147 3.924894 3.538968 8.136069 4.485793 46 H 2.767144 4.797977 4.189083 8.574515 5.085192 47 H 2.690779 4.482562 4.395141 9.433943 5.581217 48 H 3.436310 5.707171 5.403770 10.242327 6.526815 21 22 23 24 25 21 C 0.000000 22 C 1.385203 0.000000 23 C 2.411816 1.402741 0.000000 24 C 2.790074 2.427806 1.401745 0.000000 25 C 2.415414 2.790016 2.411793 1.386223 0.000000 26 C 8.038716 9.080454 9.035663 7.927225 6.716369 27 C 8.702544 9.610731 9.366150 8.144273 7.059317 28 C 10.085839 10.994175 10.725084 9.481176 8.420628 29 C 10.849310 11.857323 11.714447 10.524968 9.383027 30 C 10.333163 11.441171 11.461186 10.366239 9.135294 31 C 8.979332 10.111183 10.192693 9.150218 7.887610 32 H 7.922818 8.373478 8.107634 7.346567 6.837454 33 H 9.103561 10.068846 10.130470 9.229320 8.171950 34 H 5.108970 6.003741 5.850934 4.734178 3.541318 35 H 6.804337 8.074434 8.403727 7.546529 6.171363 36 H 2.932345 4.252800 5.275535 5.288167 4.291231 37 H 1.085076 2.133078 3.389864 3.874911 3.403885 38 H 2.147336 1.084662 2.159171 3.410175 3.874649 39 H 3.874843 3.410468 2.158384 1.084778 2.148391 40 H 3.397309 3.874184 3.395171 2.143039 1.084191 41 H 8.253291 9.046861 8.671145 7.397523 6.413866 42 H 11.926514 12.923488 12.751659 11.541535 10.421496 43 H 11.064678 12.224887 12.327786 11.278519 10.014884 44 H 7.098106 8.256959 8.570624 7.793872 6.557332 45 H 5.426004 6.527681 6.827927 6.109301 4.918567 46 H 6.442097 7.429287 7.308234 6.150784 4.920435 47 H 6.779019 7.935143 8.090051 7.124714 5.812745 48 H 7.832579 8.935469 8.935622 7.822567 6.540387 26 27 28 29 30 26 C 0.000000 27 C 1.395910 0.000000 28 C 2.410304 1.386701 0.000000 29 C 2.829280 2.430473 1.386428 0.000000 30 C 2.445868 2.787276 2.383030 1.391386 0.000000 31 C 1.396727 2.380961 2.724299 2.396730 1.385629 32 H 5.638287 5.629426 6.454815 7.218829 7.226496 33 H 3.163240 3.683945 4.097667 4.094857 3.621592 34 H 3.196218 3.611384 4.996522 5.879398 5.636228 35 H 2.765112 4.043005 5.001111 5.058357 4.105297 36 H 7.302316 8.314190 9.602143 10.032831 9.218691 37 H 8.341803 9.146916 10.517385 11.167282 10.526684 38 H 10.058674 10.634542 12.020284 12.854099 12.391844 39 H 8.150256 8.182487 9.464987 10.601097 10.584244 40 H 5.897471 6.123898 7.462351 8.473570 8.317777 41 H 2.147496 1.082750 2.148322 3.405875 3.869937 42 H 3.913246 3.406977 2.148860 1.084163 2.164793 43 H 3.413056 3.871190 3.380956 2.164689 1.084449 44 H 2.742014 3.991974 4.931935 4.989357 4.054720 45 H 3.462761 4.491335 5.717433 6.141308 5.436164 46 H 3.324127 3.653950 4.733633 5.438517 5.221745 47 H 4.007963 4.727079 5.638553 5.958999 5.404779 48 H 2.666615 3.192121 3.927455 4.234302 3.845797 31 32 33 34 35 31 C 0.000000 32 H 6.485881 0.000000 33 H 3.118424 4.162490 0.000000 34 H 4.435591 5.020109 4.971536 0.000000 35 H 2.833862 7.123858 4.783824 3.479599 0.000000 36 H 7.858930 8.741183 8.550641 5.223977 5.207010 37 H 9.149360 8.377508 9.278934 5.637159 6.817710 38 H 11.045739 9.127329 10.908428 7.027141 8.943017 39 H 9.445603 7.402193 9.505413 5.022515 8.084623 40 H 7.129640 6.475874 7.585960 2.757326 5.630156 41 H 3.369531 5.288576 4.240779 3.171406 4.523045 42 H 3.390734 8.002096 4.862020 6.933426 6.065334 43 H 2.136356 8.015606 4.126204 6.557514 4.577488 44 H 2.809097 5.155181 2.682101 3.643058 2.561364 45 H 4.107629 4.597733 3.789301 2.556657 3.021119 46 H 4.247831 7.419808 6.259208 2.651604 3.062893 47 H 4.427761 8.597276 6.840039 3.881778 2.513498 48 H 3.064318 7.889437 5.745004 3.746691 2.475770 36 37 38 39 40 36 H 0.000000 37 H 2.312868 0.000000 38 H 4.712844 2.457189 0.000000 39 H 6.302138 4.959649 4.305822 0.000000 40 H 4.763129 4.300683 4.958828 2.472909 0.000000 41 H 8.210929 8.808437 10.092384 7.334080 5.433703 42 H 11.095615 12.250391 13.925608 11.576177 9.491745 43 H 9.731314 11.175110 13.144398 11.548656 9.238902 44 H 6.034503 7.109539 9.064474 8.308928 6.115131 45 H 4.830495 5.527221 7.346032 6.681095 4.607107 46 H 5.808966 6.878076 8.454569 6.377225 4.041244 47 H 5.372688 6.965348 8.864410 7.543117 5.155850 48 H 6.703280 8.112590 9.924792 8.087699 5.702730 41 42 43 44 45 41 H 0.000000 42 H 4.291290 0.000000 43 H 4.953930 2.522943 0.000000 44 H 4.477062 5.989582 4.533647 0.000000 45 H 4.567110 7.200579 6.087148 1.772236 0.000000 46 H 3.494830 6.393029 6.056471 4.767275 4.408127 47 H 4.896583 6.872471 5.984038 4.909722 4.823196 48 H 3.556776 5.130747 4.542091 4.415796 4.737551 46 47 48 46 H 0.000000 47 H 1.775401 0.000000 48 H 1.774650 1.771091 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2295883 0.0722157 0.0655256 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2351019667 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-53453.chk" B after Tr= -0.000014 -0.000005 0.000008 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40649283. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 735. Iteration 1 A*A^-1 deviation from orthogonality is 2.37D-15 for 3286 3024. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 735. Iteration 1 A^-1*A deviation from orthogonality is 2.40D-15 for 2984 2761. Error on total polarization charges = 0.00935 SCF Done: E(RAPF) = -1794.20712089 A.U. after 3 cycles NFock= 3 Conv=0.78D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000085 0.000000252 -0.000000041 2 9 0.000000254 0.000000802 0.000000476 3 9 -0.000000012 0.000000693 0.000000081 4 8 -0.000000008 0.000000060 -0.000000054 5 7 0.000000273 0.000000023 0.000000442 6 7 0.000000438 -0.000000386 0.000000306 7 7 0.000000571 -0.000000163 0.000000721 8 7 -0.000000208 -0.000000032 -0.000000242 9 7 -0.000000429 -0.000001656 -0.000000853 10 6 0.000000498 -0.000000360 0.000000556 11 6 0.000000549 -0.000000016 0.000000642 12 6 0.000000215 0.000000058 0.000000371 13 6 0.000000036 0.000000362 0.000000091 14 6 -0.000000094 0.000000449 0.000000020 15 6 -0.000000213 0.000000586 -0.000000204 16 6 0.000000051 0.000000189 -0.000000078 17 6 -0.000000149 -0.000000097 -0.000000136 18 6 -0.000000168 -0.000000241 -0.000000242 19 6 -0.000000550 -0.000001330 -0.000000897 20 6 -0.000000207 -0.000000567 -0.000000306 21 6 -0.000000179 -0.000000749 -0.000000332 22 6 -0.000000075 -0.000001116 -0.000000547 23 6 -0.000000321 -0.000001130 -0.000000574 24 6 -0.000000367 -0.000000934 -0.000000482 25 6 -0.000000233 -0.000000681 -0.000000493 26 6 0.000000077 0.000000518 0.000000238 27 6 0.000000013 0.000000521 0.000000106 28 6 0.000000028 0.000000715 0.000000254 29 6 0.000000131 0.000000974 0.000000337 30 6 0.000000226 0.000000997 0.000000410 31 6 0.000000203 0.000000773 0.000000435 32 1 0.000000480 -0.000000627 0.000000491 33 1 0.000000515 0.000000278 0.000000713 34 1 -0.000000074 -0.000000075 -0.000000086 35 1 0.000000009 0.000000582 0.000000145 36 1 -0.000000084 -0.000000199 -0.000000172 37 1 -0.000000121 -0.000000676 -0.000000285 38 1 -0.000000223 -0.000001187 -0.000000530 39 1 -0.000000458 -0.000000974 -0.000000718 40 1 -0.000000343 -0.000000461 -0.000000514 41 1 -0.000000047 0.000000314 -0.000000029 42 1 0.000000153 0.000001135 0.000000409 43 1 0.000000280 0.000001184 0.000000581 44 1 0.000000343 0.000000301 0.000000456 45 1 0.000000238 -0.000000043 0.000000314 46 1 -0.000000352 0.000000442 -0.000000349 47 1 -0.000000343 0.000000697 -0.000000287 48 1 -0.000000236 0.000000796 -0.000000142 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001656 RMS 0.000000497 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000211 RMS 0.000000034 Search for a local minimum. Step number 124 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 124 DE= 2.23D-11 DEPred=-6.00D-12 R=-3.71D+00 Trust test=-3.71D+00 RLast= 5.48D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 ITU= 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 -1 -1 0 0 -1 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 -1 0 ITU= 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 0 -1 -1 0 0 0 -1 ITU= 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 0 0 -1 0 Eigenvalues --- 0.00222 0.00286 0.00302 0.00402 0.00504 Eigenvalues --- 0.00813 0.00948 0.01268 0.01473 0.01637 Eigenvalues --- 0.01795 0.01929 0.02049 0.02068 0.02079 Eigenvalues --- 0.02129 0.02143 0.02154 0.02175 0.02186 Eigenvalues --- 0.02195 0.02202 0.02213 0.02229 0.02234 Eigenvalues --- 0.02255 0.02268 0.02290 0.02305 0.02413 Eigenvalues --- 0.02476 0.02502 0.03123 0.04586 0.04694 Eigenvalues --- 0.04884 0.05088 0.05497 0.05563 0.05582 Eigenvalues --- 0.05801 0.06104 0.06284 0.06627 0.07318 Eigenvalues --- 0.07400 0.08459 0.08638 0.09900 0.12600 Eigenvalues --- 0.15078 0.15507 0.15784 0.15944 0.15959 Eigenvalues --- 0.15994 0.16001 0.16002 0.16011 0.16021 Eigenvalues --- 0.16026 0.16121 0.16191 0.16967 0.18637 Eigenvalues --- 0.19119 0.19349 0.20690 0.21998 0.22062 Eigenvalues --- 0.22355 0.22818 0.23015 0.23409 0.23760 Eigenvalues --- 0.23982 0.24477 0.24678 0.24852 0.24981 Eigenvalues --- 0.25087 0.25173 0.25808 0.26404 0.26583 Eigenvalues --- 0.27226 0.28521 0.29405 0.30088 0.31096 Eigenvalues --- 0.32188 0.33623 0.34445 0.34502 0.34532 Eigenvalues --- 0.34671 0.34741 0.34816 0.34997 0.35354 Eigenvalues --- 0.35415 0.35439 0.35466 0.35496 0.35577 Eigenvalues --- 0.35686 0.35982 0.36126 0.36543 0.37110 Eigenvalues --- 0.39627 0.40892 0.41299 0.42137 0.42340 Eigenvalues --- 0.42872 0.44216 0.45320 0.45568 0.46570 Eigenvalues --- 0.46785 0.46879 0.47225 0.47366 0.47549 Eigenvalues --- 0.47935 0.48504 0.49181 0.51298 0.51475 Eigenvalues --- 0.52637 0.53756 0.54057 0.56218 0.59269 Eigenvalues --- 0.65091 0.67583 1.26679 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 124 123 122 121 120 119 118 117 116 115 RFO step: Lambda=-2.11638335D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.21648123D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001987 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28399 0.00000 0.00000 0.00000 0.00000 3.28399 R2 3.24078 0.00000 0.00000 0.00000 0.00000 3.24078 R3 2.56039 0.00000 0.00000 0.00000 0.00000 2.56039 R4 2.54003 0.00000 0.00000 0.00000 0.00000 2.54003 R5 2.65202 0.00000 0.00000 0.00000 0.00000 2.65202 R6 1.84701 0.00000 0.00000 0.00000 0.00000 1.84701 R7 2.55187 0.00000 0.00000 0.00000 0.00000 2.55187 R8 2.54375 -0.00000 0.00000 -0.00000 -0.00000 2.54375 R9 2.73198 0.00000 0.00000 0.00000 0.00000 2.73198 R10 2.49770 0.00000 0.00000 -0.00000 -0.00000 2.49770 R11 2.56659 -0.00000 0.00000 0.00000 0.00000 2.56659 R12 2.49785 0.00000 0.00000 0.00000 0.00000 2.49785 R13 2.46561 -0.00000 0.00000 -0.00000 -0.00000 2.46561 R14 2.60519 0.00000 0.00000 -0.00000 -0.00000 2.60519 R15 2.19787 0.00000 0.00000 -0.00000 -0.00000 2.19787 R16 2.04441 -0.00000 0.00000 -0.00000 -0.00000 2.04441 R17 2.04293 0.00000 0.00000 0.00000 0.00000 2.04293 R18 2.93706 -0.00000 0.00000 -0.00000 -0.00000 2.93706 R19 2.06209 0.00000 0.00000 0.00000 0.00000 2.06209 R20 2.06233 0.00000 0.00000 0.00000 0.00000 2.06233 R21 2.95973 0.00000 0.00000 0.00000 0.00000 2.95973 R22 2.88182 -0.00000 0.00000 -0.00000 -0.00000 2.88182 R23 2.89967 0.00000 0.00000 -0.00000 -0.00000 2.89967 R24 2.84265 -0.00000 0.00000 -0.00000 -0.00000 2.84265 R25 2.06638 0.00000 0.00000 0.00000 0.00000 2.06638 R26 2.06435 -0.00000 0.00000 -0.00000 -0.00000 2.06435 R27 2.06555 0.00000 0.00000 0.00000 0.00000 2.06555 R28 2.06492 -0.00000 0.00000 -0.00000 -0.00000 2.06492 R29 2.59246 0.00000 0.00000 -0.00000 -0.00000 2.59246 R30 2.04197 -0.00000 0.00000 0.00000 0.00000 2.04197 R31 2.77702 0.00000 0.00000 0.00000 0.00000 2.77702 R32 2.70086 -0.00000 0.00000 -0.00000 -0.00000 2.70086 R33 2.65142 -0.00000 0.00000 -0.00000 -0.00000 2.65142 R34 2.65026 0.00000 0.00000 0.00000 0.00000 2.65026 R35 2.61765 0.00000 0.00000 0.00000 0.00000 2.61765 R36 2.05050 0.00000 0.00000 0.00000 0.00000 2.05050 R37 2.65080 -0.00000 0.00000 -0.00000 -0.00000 2.65080 R38 2.04971 -0.00000 0.00000 -0.00000 -0.00000 2.04971 R39 2.64891 -0.00000 0.00000 -0.00000 -0.00000 2.64891 R40 2.61958 -0.00000 0.00000 -0.00000 -0.00000 2.61958 R41 2.04993 -0.00000 0.00000 -0.00000 -0.00000 2.04993 R42 2.04882 0.00000 0.00000 0.00000 0.00000 2.04882 R43 2.63789 -0.00000 0.00000 0.00000 0.00000 2.63789 R44 2.63943 -0.00000 0.00000 -0.00000 -0.00000 2.63943 R45 2.62049 -0.00000 0.00000 -0.00000 -0.00000 2.62049 R46 2.04610 0.00000 0.00000 0.00000 0.00000 2.04610 R47 2.61997 0.00000 0.00000 0.00000 0.00000 2.61997 R48 2.62934 -0.00000 0.00000 -0.00000 -0.00000 2.62934 R49 2.04877 -0.00000 0.00000 -0.00000 -0.00000 2.04877 R50 2.61846 0.00000 0.00000 0.00000 0.00000 2.61846 R51 2.04931 0.00000 0.00000 0.00000 0.00000 2.04931 A1 1.56409 -0.00000 0.00000 -0.00000 -0.00000 1.56409 A2 1.85758 0.00000 0.00000 0.00000 0.00000 1.85758 A3 1.91338 -0.00000 0.00000 -0.00000 -0.00000 1.91338 A4 2.11061 0.00000 0.00000 0.00000 0.00000 2.11061 A5 2.25878 0.00000 0.00000 -0.00000 -0.00000 2.25878 A6 1.78733 0.00000 0.00000 0.00000 0.00000 1.78734 A7 1.78476 0.00000 0.00000 -0.00000 -0.00000 1.78476 A8 1.96107 0.00000 0.00000 -0.00000 -0.00000 1.96107 A9 2.01072 -0.00000 0.00000 -0.00000 -0.00000 2.01072 A10 2.12132 0.00000 0.00000 0.00000 0.00000 2.12132 A11 2.15113 0.00000 0.00000 -0.00000 -0.00000 2.15113 A12 1.92858 0.00000 0.00000 0.00000 0.00000 1.92858 A13 2.14607 -0.00000 0.00000 -0.00000 -0.00000 2.14607 A14 2.20848 -0.00000 0.00000 -0.00000 -0.00000 2.20848 A15 1.96939 0.00000 0.00000 0.00000 0.00000 1.96939 A16 1.89858 -0.00000 0.00000 -0.00000 -0.00000 1.89858 A17 1.85784 -0.00000 0.00000 0.00000 0.00000 1.85784 A18 1.92835 -0.00000 0.00000 -0.00000 -0.00000 1.92835 A19 1.91199 -0.00000 0.00000 0.00000 0.00000 1.91199 A20 1.89515 0.00000 0.00000 0.00000 0.00000 1.89515 A21 1.91794 0.00000 0.00000 0.00000 0.00000 1.91794 A22 1.92584 0.00000 0.00000 -0.00000 -0.00000 1.92584 A23 1.87165 -0.00000 0.00000 -0.00000 -0.00000 1.87165 A24 1.90699 -0.00000 0.00000 -0.00000 -0.00000 1.90699 A25 1.91502 0.00000 0.00000 -0.00000 -0.00000 1.91502 A26 1.92623 0.00000 0.00000 0.00000 0.00000 1.92623 A27 1.94689 0.00000 0.00000 0.00000 0.00000 1.94689 A28 1.92833 -0.00000 0.00000 -0.00000 -0.00000 1.92833 A29 1.88421 -0.00000 0.00000 0.00000 0.00000 1.88421 A30 1.91082 0.00000 0.00000 0.00000 0.00000 1.91082 A31 1.90224 -0.00000 0.00000 -0.00000 -0.00000 1.90224 A32 1.89015 0.00000 0.00000 0.00000 0.00000 1.89015 A33 1.92431 0.00000 0.00000 0.00000 0.00000 1.92431 A34 1.92629 -0.00000 0.00000 -0.00000 -0.00000 1.92629 A35 1.93096 -0.00000 0.00000 -0.00000 -0.00000 1.93095 A36 1.89643 -0.00000 0.00000 0.00000 0.00000 1.89643 A37 1.89567 -0.00000 0.00000 0.00000 0.00000 1.89567 A38 1.88930 0.00000 0.00000 0.00000 0.00000 1.88930 A39 1.98177 -0.00000 0.00000 0.00000 0.00000 1.98177 A40 2.14274 -0.00000 0.00000 0.00000 0.00000 2.14274 A41 2.15838 0.00000 0.00000 -0.00000 -0.00000 2.15838 A42 1.92822 -0.00000 0.00000 -0.00000 -0.00000 1.92822 A43 2.10590 0.00000 0.00000 0.00000 0.00000 2.10590 A44 2.24879 -0.00000 0.00000 -0.00000 -0.00000 2.24879 A45 1.98955 -0.00000 0.00000 0.00000 0.00000 1.98955 A46 2.08860 0.00000 0.00000 0.00000 0.00000 2.08860 A47 2.20493 -0.00000 0.00000 -0.00000 -0.00000 2.20493 A48 2.11548 0.00000 0.00000 0.00000 0.00000 2.11548 A49 2.09345 -0.00000 0.00000 -0.00000 -0.00000 2.09345 A50 2.07426 -0.00000 0.00000 0.00000 0.00000 2.07426 A51 2.10897 -0.00000 0.00000 -0.00000 -0.00000 2.10897 A52 2.09847 -0.00000 0.00000 -0.00000 -0.00000 2.09847 A53 2.07560 0.00000 0.00000 0.00000 0.00000 2.07560 A54 2.09063 0.00000 0.00000 -0.00000 -0.00000 2.09063 A55 2.09951 -0.00000 0.00000 -0.00000 -0.00000 2.09951 A56 2.09301 0.00000 0.00000 0.00000 0.00000 2.09301 A57 2.09417 -0.00000 0.00000 -0.00000 -0.00000 2.09417 A58 2.09597 -0.00000 0.00000 -0.00000 -0.00000 2.09597 A59 2.09304 0.00000 0.00000 0.00000 0.00000 2.09304 A60 2.09057 0.00000 0.00000 -0.00000 -0.00000 2.09057 A61 2.09303 0.00000 0.00000 0.00000 0.00000 2.09303 A62 2.09958 -0.00000 0.00000 0.00000 0.00000 2.09958 A63 2.10886 -0.00000 0.00000 -0.00000 -0.00000 2.10886 A64 2.08274 -0.00000 0.00000 -0.00000 -0.00000 2.08274 A65 2.09156 0.00000 0.00000 0.00000 0.00000 2.09156 A66 2.09976 0.00000 0.00000 0.00000 0.00000 2.09976 A67 2.14152 -0.00000 0.00000 -0.00000 -0.00000 2.14152 A68 2.04182 0.00000 0.00000 -0.00000 -0.00000 2.04182 A69 2.09510 -0.00000 0.00000 -0.00000 -0.00000 2.09510 A70 2.08655 0.00000 0.00000 0.00000 0.00000 2.08655 A71 2.10154 -0.00000 0.00000 -0.00000 -0.00000 2.10154 A72 2.07013 0.00000 0.00000 0.00000 0.00000 2.07013 A73 2.07623 -0.00000 0.00000 -0.00000 -0.00000 2.07623 A74 2.13682 0.00000 0.00000 0.00000 0.00000 2.13682 A75 2.06226 -0.00000 0.00000 -0.00000 -0.00000 2.06226 A76 2.10090 0.00000 0.00000 0.00000 0.00000 2.10090 A77 2.12003 0.00000 0.00000 0.00000 0.00000 2.12003 A78 2.08259 -0.00000 0.00000 -0.00000 -0.00000 2.08259 A79 2.11945 0.00000 0.00000 0.00000 0.00000 2.11945 A80 2.08114 -0.00000 0.00000 -0.00000 -0.00000 2.08114 A81 2.08334 -0.00000 0.00000 -0.00000 -0.00000 2.08334 A82 2.05206 0.00000 0.00000 -0.00000 -0.00000 2.05206 A83 2.14778 -0.00000 0.00000 0.00000 0.00000 2.14778 A84 3.14103 -0.00000 0.00000 0.00000 0.00000 3.14103 A85 3.14245 -0.00000 0.00000 -0.00000 -0.00000 3.14245 D1 0.00082 0.00000 0.00000 0.00000 0.00000 0.00082 D2 3.11686 0.00000 0.00000 0.00000 0.00000 3.11687 D3 0.00676 -0.00000 0.00000 -0.00000 -0.00000 0.00676 D4 -3.11186 -0.00000 0.00000 0.00000 0.00000 -3.11186 D5 1.27052 -0.00000 0.00000 0.00000 0.00000 1.27053 D6 -0.83348 0.00000 0.00000 0.00000 0.00000 -0.83348 D7 -2.93207 -0.00000 0.00000 0.00000 0.00000 -2.93207 D8 0.00186 0.00000 0.00000 0.00000 0.00000 0.00187 D9 3.11518 0.00000 0.00000 0.00000 0.00000 3.11518 D10 -0.00285 -0.00000 0.00000 -0.00000 -0.00000 -0.00285 D11 -3.13384 -0.00000 0.00000 -0.00000 -0.00000 -3.13384 D12 -3.11304 -0.00000 0.00000 -0.00000 -0.00000 -3.11304 D13 0.03915 -0.00000 0.00000 -0.00000 -0.00000 0.03915 D14 -1.56342 0.00000 0.00000 0.00001 0.00001 -1.56341 D15 2.57340 0.00000 0.00000 0.00001 0.00001 2.57341 D16 0.53431 0.00000 0.00000 0.00001 0.00001 0.53432 D17 1.54369 0.00000 0.00000 0.00001 0.00001 1.54370 D18 -0.60268 0.00000 0.00000 0.00001 0.00001 -0.60267 D19 -2.64177 0.00000 0.00000 0.00001 0.00001 -2.64176 D20 -0.00034 -0.00000 0.00000 -0.00000 -0.00000 -0.00034 D21 3.13368 -0.00000 0.00000 -0.00000 -0.00000 3.13367 D22 -0.00129 0.00000 0.00000 0.00000 0.00000 -0.00129 D23 -3.13516 -0.00000 0.00000 -0.00000 -0.00000 -3.13516 D24 0.00243 0.00000 0.00000 0.00000 0.00000 0.00243 D25 3.13295 -0.00000 0.00000 -0.00000 -0.00000 3.13295 D26 -0.00822 -0.00000 0.00000 -0.00000 -0.00000 -0.00822 D27 -3.12400 -0.00000 0.00000 -0.00000 -0.00000 -3.12400 D28 0.01375 -0.00000 0.00000 0.00000 0.00000 0.01375 D29 3.14111 0.00000 0.00000 -0.00000 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0.00000 0.00000 0.00000 0.00000 3.13882 D122 -0.00061 -0.00000 0.00000 -0.00000 -0.00000 -0.00061 D123 -0.00349 0.00000 0.00000 -0.00000 -0.00000 -0.00349 D124 3.14026 -0.00000 0.00000 -0.00000 -0.00000 3.14026 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000126 0.000006 NO RMS Displacement 0.000020 0.000004 NO Predicted change in Energy=-7.997813D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965002 7.977809 6.696178 2 9 0 -2.000556 10.814028 2.790445 3 9 0 2.384598 9.355884 -0.047429 4 8 0 1.084289 8.430110 4.473325 5 7 0 1.112227 11.209734 5.093616 6 7 0 2.117105 10.937280 5.953586 7 7 0 2.694585 12.634685 4.573029 8 7 0 -0.488043 7.380425 6.491696 9 7 0 3.764719 4.202455 11.976110 10 6 0 3.038845 11.816509 5.601004 11 6 0 1.474406 12.219256 4.280185 12 6 0 -0.110572 10.438699 5.111383 13 6 0 -0.053997 9.196425 4.179093 14 6 0 -1.351649 8.342112 4.377329 15 6 0 -1.365898 7.116373 3.454367 16 6 0 -1.473549 7.894168 5.808169 17 6 0 -2.183207 7.277925 8.052647 18 6 0 -0.863212 7.031636 7.771602 19 6 0 2.980864 4.684895 11.265096 20 6 0 0.124512 6.436283 8.682368 21 6 0 -0.109826 6.366594 10.063977 22 6 0 0.820475 5.791131 10.913782 23 6 0 2.016710 5.277015 10.391874 24 6 0 2.266411 5.348553 9.014405 25 6 0 1.326431 5.923402 8.173216 26 6 0 0.067776 9.647530 2.727445 27 6 0 1.184461 9.289987 1.969986 28 6 0 1.297017 9.716453 0.655301 29 6 0 0.330569 10.498861 0.042114 30 6 0 -0.788110 10.862853 0.785096 31 6 0 -0.898399 10.436317 2.098821 32 1 0 3.991806 11.872402 6.110075 33 1 0 0.826364 12.616684 3.511547 34 1 0 0.907648 7.989446 5.327673 35 1 0 -2.211410 8.975222 4.141363 36 1 0 -2.733399 7.070030 8.959114 37 1 0 -1.019805 6.781014 10.485383 38 1 0 0.631595 5.744569 11.980857 39 1 0 3.191737 4.951460 8.610878 40 1 0 1.515235 5.972300 7.106712 41 1 0 1.959312 8.679507 2.416378 42 1 0 0.452556 10.813422 -0.988215 43 1 0 -1.576569 11.472906 0.358251 44 1 0 -0.940316 11.089420 4.830618 45 1 0 -0.256501 10.114573 6.143207 46 1 0 -0.483915 6.497373 3.634078 47 1 0 -2.259242 6.513435 3.636405 48 1 0 -1.368434 7.423863 2.405818 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.922301 0.000000 3 F 8.717427 5.423033 0.000000 4 O 4.641380 4.246342 4.794275 0.000000 5 N 5.444019 3.892377 5.611242 2.848132 0.000000 6 N 5.927708 5.193823 6.211646 3.089302 1.350393 7 N 7.630542 5.341980 5.674087 4.503493 2.192111 8 N 2.556170 5.270350 7.410443 2.765482 4.379395 9 N 9.349872 12.701486 13.154012 9.019399 10.173809 10 C 7.209799 5.856601 6.195765 4.069355 2.082660 11 C 6.598123 4.033528 5.268357 3.814069 1.346097 12 C 4.088438 3.016565 5.831955 2.422652 1.445700 13 C 4.036668 2.886880 4.882178 1.403391 2.499969 14 C 2.848277 3.008264 5.879265 2.439416 3.847988 15 C 3.715985 3.810018 5.598589 2.961012 5.058048 16 C 1.737811 4.232019 7.163096 2.934549 4.264951 17 C 1.714949 6.342568 9.528588 4.981527 5.922404 18 C 2.543481 6.357041 8.779957 4.077637 5.341392 19 C 8.189726 11.584495 12.253444 7.984472 9.173467 20 C 3.983259 7.641684 9.478471 4.755267 6.053144 21 C 4.700012 8.732628 10.835060 6.077779 7.046553 22 C 6.074503 9.958732 11.631943 6.965149 7.957432 23 C 6.765346 10.226372 11.213900 6.770572 8.005422 24 C 6.297209 9.317516 9.909062 5.613806 7.145500 25 C 4.981829 7.997581 8.971102 4.475647 6.121693 26 C 5.266550 2.375434 3.626658 2.358708 3.021610 27 C 6.424697 3.624940 2.348326 2.648797 3.667112 28 C 7.594727 4.078909 1.344125 4.034506 4.686436 29 C 7.841750 3.617567 2.352329 4.948075 5.160814 30 C 6.928436 2.343892 3.609727 4.798661 4.721753 31 C 5.608101 1.354903 4.068389 3.687029 3.689118 32 H 7.994281 6.931703 6.843306 4.793952 3.124786 33 H 6.784945 3.429436 5.072200 4.303364 2.136391 34 H 4.107354 4.782619 5.739360 0.977393 3.235258 35 H 2.844260 2.291429 6.230102 3.356930 4.116600 36 H 2.449201 7.253073 10.608338 6.045400 6.846026 37 H 4.424272 8.742949 11.364860 6.579633 7.295908 38 H 6.771314 10.820874 12.680468 7.986245 8.805290 39 H 7.122520 9.757410 9.747651 5.801869 7.474054 40 H 4.925762 7.377892 7.961543 3.627847 5.625450 41 H 6.561854 4.514052 2.590116 2.249198 3.779842 42 H 8.875263 4.505112 2.596590 5.992302 6.130327 43 H 7.369720 2.555279 4.509679 5.768241 5.451841 44 H 4.154731 2.315655 6.152686 3.361341 2.072818 45 H 3.493925 3.843433 6.773107 2.724636 2.043144 46 H 4.209980 4.652466 5.472929 2.626608 5.185005 47 H 3.464779 4.390635 6.573843 3.943764 5.962005 48 H 4.611190 3.469976 4.882251 3.361988 5.264101 6 7 8 9 10 6 N 0.000000 7 N 2.262875 0.000000 8 N 4.441574 6.435655 0.000000 9 N 9.183860 11.271792 7.633103 0.000000 10 C 1.321727 1.358182 5.736820 9.957042 0.000000 11 C 2.203814 1.321808 5.670650 11.346448 2.086681 12 C 2.433195 3.602928 3.376505 10.051521 3.472307 13 C 3.300468 4.419448 2.972270 10.015778 4.295619 14 C 4.609961 5.902244 2.478146 10.052634 5.731077 15 C 5.742538 6.941952 3.172652 10.365049 6.789778 16 C 4.708979 6.432062 1.304747 8.894475 5.982422 17 C 6.024087 8.037131 2.306655 7.760792 7.340240 18 C 5.238466 7.367696 1.378609 6.862937 6.544658 19 C 8.249274 10.395426 6.487260 1.163064 9.107427 20 C 5.628113 7.868426 2.462858 5.393498 6.850910 21 C 6.538020 8.792280 3.732571 4.832375 7.715817 22 C 7.264134 9.515865 4.877799 3.510128 8.333785 23 C 7.193544 9.404987 5.090138 2.592299 8.170813 24 C 6.373756 8.543821 4.252009 3.511433 7.354075 25 C 5.539937 7.737863 2.871017 4.834139 6.654123 26 C 4.033757 4.385135 4.429253 11.351388 4.667875 27 C 4.410496 4.499257 5.185514 11.517952 4.796493 28 C 5.498618 5.081129 6.535058 12.831775 5.648378 29 C 6.191076 5.538908 7.210539 13.923303 6.322358 30 C 5.929511 5.442149 6.691982 13.795939 6.224790 31 C 4.919700 4.885086 5.366957 12.576428 5.447211 32 H 2.100819 2.150900 6.355511 9.658675 1.081856 33 H 3.232641 2.148794 6.166632 12.291541 3.146614 34 H 3.247196 5.033972 1.916718 8.167365 4.388977 35 H 5.086244 6.135699 3.322265 10.948821 6.145620 36 H 6.893201 8.925589 3.350540 7.716915 8.192971 37 H 6.903038 9.111426 4.073279 5.635858 8.104690 38 H 8.093144 10.324996 5.836137 3.492077 9.130490 39 H 6.636721 8.693868 4.891991 3.494868 7.497441 40 H 5.132541 7.224804 2.524715 5.648324 6.224413 41 H 4.199319 4.564559 4.928020 10.709433 4.598696 42 H 7.139655 6.266668 8.283675 14.924779 7.149327 43 H 6.725913 6.112024 7.453351 14.709298 6.993323 44 H 3.260680 3.958118 4.089056 10.982973 4.117751 45 H 2.519288 4.186327 2.765975 9.227464 3.748317 46 H 5.644307 6.975034 2.990950 9.638829 6.676215 47 H 6.640193 7.930156 3.470088 10.544164 7.749321 48 H 6.089314 6.953962 4.179878 11.327719 6.994902 11 12 13 14 15 11 C 0.000000 12 C 2.524565 0.000000 13 C 3.388767 1.554223 0.000000 14 C 4.798777 2.544559 1.566221 0.000000 15 C 5.898195 3.919106 2.563772 1.534438 0.000000 16 C 5.452665 2.969487 2.522874 1.504266 2.481318 17 C 7.212930 4.789295 4.818568 3.915603 4.673144 18 C 6.675765 4.387631 4.271681 3.671104 4.347228 19 C 10.383881 8.973930 8.931726 8.921168 9.263580 20 C 7.392172 5.369034 5.284859 4.934025 5.478672 21 C 8.379480 6.411725 6.530155 6.146768 6.769551 22 C 9.260293 7.492301 7.597156 7.345124 7.885390 23 C 9.265071 7.684523 7.632055 7.544231 7.934373 24 C 8.381328 6.840556 6.600807 6.599563 6.872618 25 C 7.403740 5.641605 5.345212 5.237464 5.562315 26 C 3.317135 2.518118 1.524993 2.537912 2.998431 27 C 3.741885 3.586785 2.534301 3.622929 3.665012 28 C 4.408545 4.728595 3.809564 4.770507 4.656855 29 C 4.714802 5.088783 4.354173 5.125964 5.095360 30 C 4.378864 4.399514 3.851638 4.424460 4.636265 31 C 3.683398 3.113874 2.564737 3.127735 3.616364 32 H 3.131471 4.458968 5.220926 6.634596 7.640522 33 H 1.081070 2.860235 3.594276 4.874964 5.921376 34 H 4.394284 2.661277 1.923746 2.476278 3.072547 35 H 4.912053 2.737924 2.169052 1.093480 2.154570 36 H 8.130961 5.747364 5.877870 4.951786 5.672253 37 H 8.619747 6.563935 6.821752 6.313119 7.047513 38 H 10.096150 8.353164 8.558789 8.276118 8.864133 39 H 8.632785 7.298047 6.942279 7.075437 7.214464 40 H 6.856776 5.154930 4.629085 4.613520 4.790559 41 H 4.029730 3.826516 2.725396 3.862852 3.818092 42 H 5.547665 6.136989 5.438046 6.176697 6.059000 43 H 5.024644 5.080452 4.701002 5.099554 5.348803 44 H 2.722202 1.091211 2.189401 2.814670 4.226144 45 H 3.300997 1.091336 2.177555 2.731170 4.177299 46 H 6.082139 4.225620 2.786890 2.169896 1.092406 47 H 6.849159 4.711692 3.515118 2.171809 1.093040 48 H 5.881392 4.241643 2.830940 2.174929 1.092708 16 17 18 19 20 16 C 0.000000 17 C 2.433321 0.000000 18 C 2.229695 1.371871 0.000000 19 C 7.740754 6.611449 5.699879 0.000000 20 C 3.597256 2.535838 1.469538 4.230436 0.000000 21 C 4.722830 3.029006 2.502969 3.717951 1.403073 22 C 5.979348 4.406672 3.774514 2.452439 2.424829 23 C 6.327855 5.207199 4.270653 1.429236 2.801201 24 C 5.545034 4.944346 3.764555 2.452854 2.425105 25 C 4.161400 3.763884 2.486768 3.718974 1.402459 26 C 3.865336 6.248178 5.757877 10.295888 6.765828 27 C 4.872882 7.237979 6.553766 10.527725 7.370427 28 C 6.127708 8.531068 7.906742 11.862532 8.750320 29 C 6.579259 8.992338 8.555217 12.914394 9.549921 30 C 5.874877 8.222852 7.968382 12.735883 9.099137 31 C 4.533496 6.861066 6.616157 11.495570 7.771082 32 H 6.766653 7.938109 7.054422 8.902611 7.150107 33 H 5.732908 7.627677 7.224644 11.299233 8.088717 34 H 2.431060 4.181523 3.166407 7.104313 3.778835 35 H 2.119283 4.263773 4.332874 9.803784 5.702936 36 H 3.492117 1.080562 2.215685 6.607512 2.940388 37 H 4.829216 2.742012 2.729825 4.583341 2.163138 38 H 6.866912 5.070022 4.648529 2.674750 3.408171 39 H 6.187050 5.883373 4.634018 2.675891 3.408471 40 H 3.783202 4.034591 2.687245 4.593216 2.152228 41 H 4.889329 7.133893 6.273798 9.762187 6.903707 42 H 7.643479 10.059035 9.631591 13.931791 10.620129 43 H 6.520705 8.784624 8.671305 13.631088 9.876851 44 H 3.383723 5.143321 5.012080 9.889191 6.133639 45 H 2.554145 3.924886 3.538964 8.136073 4.485792 46 H 2.767143 4.797979 4.189081 8.574508 5.085189 47 H 2.690780 4.482569 4.395143 9.433938 5.581217 48 H 3.436310 5.707174 5.403769 10.242321 6.526813 21 22 23 24 25 21 C 0.000000 22 C 1.385203 0.000000 23 C 2.411816 1.402740 0.000000 24 C 2.790074 2.427806 1.401745 0.000000 25 C 2.415414 2.790016 2.411793 1.386223 0.000000 26 C 8.038705 9.080445 9.035663 7.927235 6.716380 27 C 8.702533 9.610722 9.366151 8.144284 7.059328 28 C 10.085829 10.994166 10.725084 9.481187 8.420639 29 C 10.849300 11.857314 11.714447 10.524978 9.383037 30 C 10.333152 11.441162 11.461186 10.366249 9.135304 31 C 8.979321 10.111174 10.192693 9.150228 7.887620 32 H 7.922792 8.373458 8.107646 7.346612 6.837497 33 H 9.103538 10.068828 10.130477 9.229350 8.171979 34 H 5.108960 6.003733 5.850934 4.734189 3.541332 35 H 6.804333 8.074431 8.403727 7.546533 6.171367 36 H 2.932350 4.252803 5.275532 5.288160 4.291224 37 H 1.085076 2.133079 3.389864 3.874912 3.403885 38 H 2.147336 1.084662 2.159171 3.410175 3.874649 39 H 3.874844 3.410468 2.158383 1.084778 2.148391 40 H 3.397309 3.874184 3.395172 2.143040 1.084191 41 H 8.253282 9.046853 8.671146 7.397534 6.413879 42 H 11.926504 12.923479 12.751659 11.541545 10.421506 43 H 11.064668 12.224878 12.327786 11.278528 10.014894 44 H 7.098088 8.256946 8.570626 7.793891 6.557351 45 H 5.425983 6.527666 6.827930 6.109322 4.918590 46 H 6.442099 7.429287 7.308228 6.150772 4.920424 47 H 6.779028 7.935150 8.090047 7.124701 5.812731 48 H 7.832580 8.935468 8.935617 7.822559 6.540379 26 27 28 29 30 26 C 0.000000 27 C 1.395911 0.000000 28 C 2.410304 1.386701 0.000000 29 C 2.829280 2.430473 1.386428 0.000000 30 C 2.445868 2.787276 2.383030 1.391386 0.000000 31 C 1.396727 2.380961 2.724299 2.396730 1.385629 32 H 5.638284 5.629422 6.454810 7.218824 7.226492 33 H 3.163249 3.683959 4.097682 4.094869 3.621599 34 H 3.196219 3.611384 4.996521 5.879398 5.636228 35 H 2.765113 4.043005 5.001111 5.058356 4.105296 36 H 7.302314 8.314189 9.602142 10.032830 9.218689 37 H 8.341783 9.146897 10.517366 11.167263 10.526664 38 H 10.058659 10.634528 12.020269 12.854084 12.391830 39 H 8.150275 8.182507 9.465006 10.601116 10.584262 40 H 5.897493 6.123921 7.462373 8.473590 8.317796 41 H 2.147497 1.082750 2.148322 3.405875 3.869937 42 H 3.913246 3.406977 2.148860 1.084163 2.164793 43 H 3.413056 3.871190 3.380956 2.164689 1.084449 44 H 2.742012 3.991973 4.931934 4.989356 4.054718 45 H 3.462761 4.491334 5.717432 6.141307 5.436164 46 H 3.324130 3.653954 4.733637 5.438520 5.221748 47 H 4.007964 4.727080 5.638554 5.958999 5.404779 48 H 2.666615 3.192121 3.927456 4.234302 3.845799 31 32 33 34 35 31 C 0.000000 32 H 6.485877 0.000000 33 H 3.118430 4.162490 0.000000 34 H 4.435591 5.020112 4.971544 0.000000 35 H 2.833862 7.123859 4.783825 3.479600 0.000000 36 H 7.858928 8.741177 8.550630 5.223975 5.207011 37 H 9.149339 8.377457 9.278888 5.637141 6.817703 38 H 11.045724 9.127290 10.908396 7.027128 8.943012 39 H 9.445621 7.402267 9.505462 5.022534 8.084629 40 H 7.129660 6.475947 7.586013 2.757357 5.630162 41 H 3.369531 5.288572 4.240793 3.171406 4.523046 42 H 3.390734 8.002091 4.862031 6.933426 6.065333 43 H 2.136356 8.015602 4.126208 6.557514 4.577487 44 H 2.809095 5.155181 2.682096 3.643059 2.561365 45 H 4.107628 4.597735 3.789299 2.556659 3.021121 46 H 4.247834 7.419810 6.259218 2.651602 3.062893 47 H 4.427761 8.597277 6.840044 3.881777 2.513497 48 H 3.064320 7.889435 5.745012 3.746688 2.475770 36 37 38 39 40 36 H 0.000000 37 H 2.312884 0.000000 38 H 4.712850 2.457190 0.000000 39 H 6.302129 4.959649 4.305822 0.000000 40 H 4.763119 4.300682 4.958828 2.472910 0.000000 41 H 8.210929 8.808419 10.092371 7.334100 5.433728 42 H 11.095614 12.250372 13.925594 11.576195 9.491764 43 H 9.731312 11.175090 13.144383 11.548673 9.238920 44 H 6.034495 7.109504 9.064451 8.308958 6.115166 45 H 4.830486 5.527182 7.346006 6.681128 4.607149 46 H 5.808969 6.878082 8.454572 6.377209 4.041223 47 H 5.372695 6.965365 8.864421 7.543097 5.155825 48 H 6.703284 8.112593 9.924793 8.087688 5.702717 41 42 43 44 45 41 H 0.000000 42 H 4.291289 0.000000 43 H 4.953930 2.522943 0.000000 44 H 4.477061 5.989581 4.533646 0.000000 45 H 4.567110 7.200579 6.087147 1.772236 0.000000 46 H 3.494834 6.393032 6.056474 4.767275 4.408127 47 H 4.896585 6.872471 5.984037 4.909720 4.823196 48 H 3.556775 5.130748 4.542092 4.415795 4.737551 46 47 48 46 H 0.000000 47 H 1.775401 0.000000 48 H 1.774650 1.771091 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2295883 0.0722156 0.0655257 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2350091497 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-53453.chk" B after Tr= 0.000017 0.000006 -0.000009 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40649283. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 604. Iteration 1 A*A^-1 deviation from orthogonality is 3.36D-15 for 2849 2420. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 604. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3642 725. Error on total polarization charges = 0.00935 SCF Done: E(RAPF) = -1794.20712089 A.U. after 4 cycles NFock= 4 Conv=0.20D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000018 0.000000239 0.000000030 2 9 0.000000257 0.000000818 0.000000460 3 9 -0.000000044 0.000000697 0.000000115 4 8 -0.000000086 0.000000093 -0.000000009 5 7 0.000000512 -0.000000100 0.000000505 6 7 0.000000232 -0.000000292 0.000000456 7 7 0.000000545 -0.000000163 0.000000591 8 7 -0.000000025 -0.000000129 -0.000000094 9 7 -0.000000416 -0.000001674 -0.000000838 10 6 0.000000444 -0.000000492 0.000000503 11 6 0.000000394 0.000000091 0.000000610 12 6 0.000000348 0.000000221 0.000000326 13 6 0.000000109 0.000000176 0.000000182 14 6 -0.000000014 0.000000393 -0.000000001 15 6 -0.000000305 0.000000631 -0.000000213 16 6 -0.000000288 0.000000231 -0.000000068 17 6 -0.000000051 -0.000000113 -0.000000194 18 6 -0.000000130 -0.000000256 -0.000000200 19 6 -0.000000343 -0.000001433 -0.000000714 20 6 -0.000000224 -0.000000515 -0.000000465 21 6 -0.000000195 -0.000000775 -0.000000404 22 6 -0.000000390 -0.000000984 -0.000000462 23 6 -0.000000274 -0.000001153 -0.000000629 24 6 -0.000000352 -0.000000892 -0.000000715 25 6 -0.000000364 -0.000000566 -0.000000493 26 6 0.000000112 0.000000530 0.000000166 27 6 0.000000026 0.000000482 0.000000123 28 6 0.000000052 0.000000744 0.000000101 29 6 0.000000156 0.000000958 0.000000376 30 6 0.000000184 0.000000995 0.000000504 31 6 0.000000146 0.000000794 0.000000291 32 1 0.000000511 -0.000000643 0.000000516 33 1 0.000000561 0.000000283 0.000000744 34 1 -0.000000087 -0.000000036 -0.000000145 35 1 0.000000061 0.000000617 0.000000154 36 1 -0.000000153 -0.000000180 -0.000000195 37 1 -0.000000110 -0.000000739 -0.000000270 38 1 -0.000000233 -0.000001223 -0.000000491 39 1 -0.000000403 -0.000000961 -0.000000718 40 1 -0.000000294 -0.000000468 -0.000000460 41 1 -0.000000073 0.000000315 0.000000005 42 1 0.000000159 0.000001141 0.000000405 43 1 0.000000293 0.000001185 0.000000571 44 1 0.000000352 0.000000278 0.000000547 45 1 0.000000246 -0.000000031 0.000000287 46 1 -0.000000310 0.000000443 -0.000000330 47 1 -0.000000319 0.000000688 -0.000000301 48 1 -0.000000237 0.000000777 -0.000000165 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001674 RMS 0.000000497 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000140 RMS 0.000000035 Search for a local minimum. Step number 125 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 125 DE= -1.32D-11 DEPred=-8.00D-12 R= 1.65D+00 Trust test= 1.65D+00 RLast= 6.23D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 ITU= -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 -1 -1 0 0 -1 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 -1 ITU= 0 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 0 -1 -1 0 0 0 ITU= -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 0 0 -1 Eigenvalues --- 0.00222 0.00286 0.00302 0.00402 0.00504 Eigenvalues --- 0.00813 0.00948 0.01268 0.01473 0.01637 Eigenvalues --- 0.01795 0.01929 0.02049 0.02068 0.02079 Eigenvalues --- 0.02129 0.02143 0.02154 0.02175 0.02186 Eigenvalues --- 0.02195 0.02202 0.02213 0.02229 0.02234 Eigenvalues --- 0.02255 0.02268 0.02290 0.02305 0.02413 Eigenvalues --- 0.02476 0.02502 0.03123 0.04586 0.04694 Eigenvalues --- 0.04884 0.05088 0.05497 0.05563 0.05582 Eigenvalues --- 0.05801 0.06104 0.06284 0.06627 0.07318 Eigenvalues --- 0.07400 0.08459 0.08638 0.09900 0.12600 Eigenvalues --- 0.15078 0.15507 0.15784 0.15944 0.15959 Eigenvalues --- 0.15994 0.16001 0.16002 0.16011 0.16021 Eigenvalues --- 0.16026 0.16121 0.16191 0.16967 0.18637 Eigenvalues --- 0.19119 0.19349 0.20690 0.21998 0.22062 Eigenvalues --- 0.22355 0.22818 0.23015 0.23409 0.23760 Eigenvalues --- 0.23982 0.24477 0.24678 0.24852 0.24981 Eigenvalues --- 0.25087 0.25173 0.25808 0.26404 0.26583 Eigenvalues --- 0.27226 0.28521 0.29405 0.30088 0.31096 Eigenvalues --- 0.32188 0.33623 0.34445 0.34502 0.34532 Eigenvalues --- 0.34671 0.34741 0.34816 0.34997 0.35354 Eigenvalues --- 0.35415 0.35439 0.35466 0.35496 0.35577 Eigenvalues --- 0.35686 0.35982 0.36126 0.36543 0.37110 Eigenvalues --- 0.39627 0.40892 0.41299 0.42137 0.42340 Eigenvalues --- 0.42872 0.44216 0.45320 0.45568 0.46570 Eigenvalues --- 0.46785 0.46879 0.47225 0.47366 0.47549 Eigenvalues --- 0.47935 0.48504 0.49181 0.51298 0.51475 Eigenvalues --- 0.52637 0.53756 0.54057 0.56218 0.59269 Eigenvalues --- 0.65091 0.67583 1.26679 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 125 124 123 122 121 120 119 118 117 116 RFO step: Lambda=-2.09576046D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.21648126D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001928 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28399 -0.00000 0.00000 -0.00000 -0.00000 3.28399 R2 3.24078 -0.00000 0.00000 -0.00000 -0.00000 3.24078 R3 2.56039 -0.00000 0.00000 -0.00000 -0.00000 2.56039 R4 2.54003 -0.00000 0.00000 -0.00000 -0.00000 2.54003 R5 2.65202 -0.00000 0.00000 -0.00000 -0.00000 2.65202 R6 1.84701 -0.00000 0.00000 -0.00000 -0.00000 1.84701 R7 2.55187 -0.00000 0.00000 -0.00000 -0.00000 2.55187 R8 2.54375 -0.00000 0.00000 0.00000 0.00000 2.54375 R9 2.73198 -0.00000 0.00000 -0.00000 -0.00000 2.73198 R10 2.49770 -0.00000 0.00000 0.00000 0.00000 2.49770 R11 2.56659 0.00000 0.00000 0.00000 0.00000 2.56659 R12 2.49785 -0.00000 0.00000 -0.00000 -0.00000 2.49785 R13 2.46561 0.00000 0.00000 0.00000 0.00000 2.46561 R14 2.60519 -0.00000 0.00000 0.00000 0.00000 2.60519 R15 2.19787 0.00000 0.00000 0.00000 0.00000 2.19787 R16 2.04441 0.00000 0.00000 0.00000 0.00000 2.04441 R17 2.04293 -0.00000 0.00000 -0.00000 -0.00000 2.04293 R18 2.93706 0.00000 0.00000 0.00000 0.00000 2.93706 R19 2.06209 -0.00000 0.00000 -0.00000 -0.00000 2.06209 R20 2.06233 -0.00000 0.00000 -0.00000 -0.00000 2.06233 R21 2.95973 -0.00000 0.00000 -0.00000 -0.00000 2.95973 R22 2.88182 0.00000 0.00000 0.00000 0.00000 2.88182 R23 2.89967 -0.00000 0.00000 0.00000 0.00000 2.89967 R24 2.84265 0.00000 0.00000 0.00000 0.00000 2.84265 R25 2.06638 -0.00000 0.00000 -0.00000 -0.00000 2.06638 R26 2.06435 0.00000 0.00000 0.00000 0.00000 2.06435 R27 2.06555 -0.00000 0.00000 -0.00000 -0.00000 2.06555 R28 2.06492 0.00000 0.00000 0.00000 0.00000 2.06492 R29 2.59246 -0.00000 0.00000 0.00000 0.00000 2.59246 R30 2.04197 0.00000 0.00000 -0.00000 -0.00000 2.04197 R31 2.77702 -0.00000 0.00000 -0.00000 -0.00000 2.77702 R32 2.70086 0.00000 0.00000 0.00000 0.00000 2.70086 R33 2.65142 0.00000 0.00000 0.00000 0.00000 2.65142 R34 2.65026 -0.00000 0.00000 -0.00000 -0.00000 2.65026 R35 2.61765 -0.00000 0.00000 -0.00000 -0.00000 2.61765 R36 2.05050 -0.00000 0.00000 -0.00000 -0.00000 2.05050 R37 2.65080 0.00000 0.00000 0.00000 0.00000 2.65080 R38 2.04971 0.00000 0.00000 0.00000 0.00000 2.04971 R39 2.64891 0.00000 0.00000 0.00000 0.00000 2.64891 R40 2.61958 0.00000 0.00000 0.00000 0.00000 2.61958 R41 2.04993 0.00000 0.00000 0.00000 0.00000 2.04993 R42 2.04882 -0.00000 0.00000 -0.00000 -0.00000 2.04882 R43 2.63789 0.00000 0.00000 -0.00000 -0.00000 2.63789 R44 2.63943 0.00000 0.00000 0.00000 0.00000 2.63943 R45 2.62049 0.00000 0.00000 0.00000 0.00000 2.62049 R46 2.04610 -0.00000 0.00000 -0.00000 -0.00000 2.04610 R47 2.61997 -0.00000 0.00000 -0.00000 -0.00000 2.61997 R48 2.62934 0.00000 0.00000 0.00000 0.00000 2.62934 R49 2.04877 0.00000 0.00000 0.00000 0.00000 2.04877 R50 2.61846 -0.00000 0.00000 -0.00000 -0.00000 2.61846 R51 2.04931 -0.00000 0.00000 -0.00000 -0.00000 2.04931 A1 1.56409 0.00000 0.00000 0.00000 0.00000 1.56409 A2 1.85758 -0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000123 0.000006 NO RMS Displacement 0.000019 0.000004 NO Predicted change in Energy=-7.648477D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965004 7.977807 6.696179 2 9 0 -2.000555 10.814034 2.790447 3 9 0 2.384591 9.355875 -0.047433 4 8 0 1.084286 8.430108 4.473324 5 7 0 1.112234 11.209731 5.093615 6 7 0 2.117109 10.937278 5.953588 7 7 0 2.694600 12.634670 4.573020 8 7 0 -0.488044 7.380429 6.491699 9 7 0 3.764724 4.202467 11.976112 10 6 0 3.038854 11.816498 5.601000 11 6 0 1.474419 12.219245 4.280177 12 6 0 -0.110568 10.438700 5.111383 13 6 0 -0.053998 9.196426 4.179093 14 6 0 -1.351652 8.342117 4.377332 15 6 0 -1.365906 7.116378 3.454369 16 6 0 -1.473551 7.894171 5.808172 17 6 0 -2.183210 7.277921 8.052647 18 6 0 -0.863214 7.031636 7.771603 19 6 0 2.980868 4.684904 11.265098 20 6 0 0.124511 6.436284 8.682369 21 6 0 -0.109843 6.366562 10.063973 22 6 0 0.820460 5.791102 10.913779 23 6 0 2.016712 5.277021 10.391876 24 6 0 2.266428 5.348591 9.014411 25 6 0 1.326446 5.923437 8.173222 26 6 0 0.067773 9.647529 2.727445 27 6 0 1.184456 9.289983 1.969984 28 6 0 1.297012 9.716448 0.655298 29 6 0 0.330565 10.498859 0.042113 30 6 0 -0.788111 10.862855 0.785097 31 6 0 -0.898400 10.436319 2.098821 32 1 0 3.991815 11.872389 6.110073 33 1 0 0.826380 12.616672 3.511536 34 1 0 0.907646 7.989446 5.327673 35 1 0 -2.211411 8.975229 4.141367 36 1 0 -2.733403 7.070025 8.959113 37 1 0 -1.019836 6.780954 10.485378 38 1 0 0.631567 5.744514 11.980851 39 1 0 3.191766 4.951525 8.610887 40 1 0 1.515263 5.972358 7.106721 41 1 0 1.959306 8.679501 2.416376 42 1 0 0.452552 10.813419 -0.988217 43 1 0 -1.576569 11.472910 0.358252 44 1 0 -0.940310 11.089424 4.830620 45 1 0 -0.256496 10.114575 6.143207 46 1 0 -0.483924 6.497376 3.634078 47 1 0 -2.259251 6.513441 3.636410 48 1 0 -1.368445 7.423868 2.405820 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.922306 0.000000 3 F 8.717428 5.423033 0.000000 4 O 4.641381 4.246343 4.794275 0.000000 5 N 5.444026 3.892379 5.611242 2.848130 0.000000 6 N 5.927714 5.193825 6.211653 3.089305 1.350393 7 N 7.630550 5.341981 5.674080 4.503486 2.192111 8 N 2.556170 5.270351 7.410443 2.765481 4.379393 9 N 9.349873 12.701485 13.154012 9.019397 10.173801 10 C 7.209805 5.856603 6.195766 4.069353 2.082660 11 C 6.598132 4.033530 5.268349 3.814062 1.346097 12 C 4.088445 3.016567 5.831956 2.422651 1.445700 13 C 4.036671 2.886881 4.882178 1.403391 2.499969 14 C 2.848277 3.008265 5.879265 2.439416 3.847987 15 C 3.715980 3.810017 5.598588 2.961013 5.058047 16 C 1.737810 4.232020 7.163096 2.934549 4.264952 17 C 1.714949 6.342572 9.528588 4.981528 5.922411 18 C 2.543481 6.357043 8.779957 4.077638 5.341395 19 C 8.189727 11.584495 12.253443 7.984471 9.173460 20 C 3.983259 7.641685 9.478471 4.755267 6.053144 21 C 4.700010 8.732639 10.835069 6.077790 7.046575 22 C 6.074502 9.958740 11.631951 6.965158 7.957449 23 C 6.765347 10.226372 11.213900 6.770571 8.005417 24 C 6.297211 9.317508 9.909051 5.613794 7.145472 25 C 4.981831 7.997572 8.971091 4.475633 6.121665 26 C 5.266552 2.375434 3.626658 2.358708 3.021611 27 C 6.424698 3.624940 2.348326 2.648797 3.667113 28 C 7.594728 4.078909 1.344125 4.034506 4.686437 29 C 7.841752 3.617567 2.352329 4.948075 5.160815 30 C 6.928438 2.343892 3.609727 4.798661 4.721754 31 C 5.608104 1.354903 4.068389 3.687030 3.689120 32 H 7.994287 6.931705 6.843309 4.793951 3.124786 33 H 6.784955 3.429437 5.072186 4.303355 2.136391 34 H 4.107355 4.782619 5.739360 0.977393 3.235255 35 H 2.844261 2.291430 6.230102 3.356929 4.116599 36 H 2.449199 7.253076 10.608339 6.045402 6.846033 37 H 4.424270 8.742969 11.364877 6.579653 7.295951 38 H 6.771313 10.820888 12.680482 7.986259 8.805320 39 H 7.122522 9.757394 9.747633 5.801848 7.474009 40 H 4.925765 7.377874 7.961522 3.627817 5.625398 41 H 6.561854 4.514052 2.590116 2.249198 3.779842 42 H 8.875265 4.505112 2.596590 5.992302 6.130327 43 H 7.369723 2.555279 4.509679 5.768242 5.451842 44 H 4.154739 2.315657 6.152687 3.361341 2.072819 45 H 3.493934 3.843435 6.773108 2.724635 2.043143 46 H 4.209977 4.652464 5.472925 2.626608 5.185003 47 H 3.464772 4.390636 6.573842 3.943765 5.962005 48 H 4.611185 3.469975 4.882251 3.361991 5.264101 6 7 8 9 10 6 N 0.000000 7 N 2.262876 0.000000 8 N 4.441572 6.435651 0.000000 9 N 9.183850 11.271779 7.633103 0.000000 10 C 1.321727 1.358182 5.736817 9.957029 0.000000 11 C 2.203814 1.321808 5.670646 11.346438 2.086681 12 C 2.433194 3.602927 3.376504 10.051517 3.472307 13 C 3.300471 4.419445 2.972269 10.015776 4.295619 14 C 4.609962 5.902242 2.478146 10.052635 5.731076 15 C 5.742540 6.941947 3.172655 10.365054 6.789777 16 C 4.708979 6.432061 1.304747 8.894476 5.982422 17 C 6.024092 8.037138 2.306654 7.760793 7.340246 18 C 5.238468 7.367697 1.378609 6.862937 6.544659 19 C 8.249266 10.395414 6.487260 1.163064 9.107415 20 C 5.628111 7.868424 2.462858 5.393499 6.850908 21 C 6.538044 8.792306 3.732574 4.832375 7.715843 22 C 7.264153 9.515885 4.877801 3.510128 8.333805 23 C 7.193537 9.404978 5.090139 2.592299 8.170804 24 C 6.373723 8.543783 4.252007 3.511433 7.354036 25 C 5.539903 7.737826 2.871014 4.834140 6.654085 26 C 4.033761 4.385131 4.429253 11.351387 4.667876 27 C 4.410502 4.499252 5.185514 11.517951 4.796494 28 C 5.498624 5.081123 6.535058 12.831774 5.648380 29 C 6.191081 5.538904 7.210539 13.923302 6.322359 30 C 5.929515 5.442147 6.691983 13.795938 6.224791 31 C 4.919704 4.885085 5.366957 12.576427 5.447213 32 H 2.100819 2.150900 6.355508 9.658659 1.081856 33 H 3.232641 2.148794 6.166629 12.291532 3.146614 34 H 3.247196 5.033966 1.916718 8.167365 4.388974 35 H 5.086243 6.135697 3.322264 10.948821 6.145619 36 H 6.893207 8.925599 3.350541 7.716918 8.192978 37 H 6.903084 9.111476 4.073284 5.635858 8.104741 38 H 8.093177 10.325033 5.836140 3.492077 9.130527 39 H 6.636668 8.693806 4.891987 3.494869 7.497377 40 H 5.132481 7.224740 2.524709 5.648324 6.224347 41 H 4.199325 4.564552 4.928019 10.709431 4.598697 42 H 7.139660 6.266664 8.283675 14.924778 7.149329 43 H 6.725916 6.112024 7.453352 14.709297 6.993325 44 H 3.260678 3.958120 4.089055 10.982968 4.117751 45 H 2.519285 4.186327 2.765974 9.227460 3.748315 46 H 5.644309 6.975027 2.990953 9.638836 6.676213 47 H 6.640194 7.930153 3.470089 10.544169 7.749320 48 H 6.089318 6.953959 4.179880 11.327724 6.994903 11 12 13 14 15 11 C 0.000000 12 C 2.524565 0.000000 13 C 3.388763 1.554224 0.000000 14 C 4.798775 2.544560 1.566221 0.000000 15 C 5.898191 3.919106 2.563772 1.534438 0.000000 16 C 5.452666 2.969489 2.522874 1.504267 2.481318 17 C 7.212937 4.789301 4.818571 3.915603 4.673141 18 C 6.675768 4.387634 4.271683 3.671104 4.347228 19 C 10.383872 8.973926 8.931725 8.921169 9.263584 20 C 7.392171 5.369035 5.284860 4.934025 5.478673 21 C 8.379504 6.411744 6.530166 6.146771 6.769549 22 C 9.260312 7.492315 7.597165 7.345127 7.885389 23 C 9.265065 7.684521 7.632054 7.544231 7.934377 24 C 8.381297 6.840537 6.600796 6.599561 6.872626 25 C 7.403709 5.641584 5.345199 5.237462 5.562324 26 C 3.317130 2.518118 1.524994 2.537912 2.998430 27 C 3.741878 3.586785 2.534302 3.622929 3.665010 28 C 4.408538 4.728596 3.809564 4.770507 4.656854 29 C 4.714797 5.088783 4.354173 5.125964 5.095359 30 C 4.378861 4.399514 3.851638 4.424460 4.636264 31 C 3.683396 3.113875 2.564738 3.127736 3.616363 32 H 3.131471 4.458967 5.220926 6.634595 7.640522 33 H 1.081069 2.860235 3.594271 4.874961 5.921369 34 H 4.394278 2.661276 1.923745 2.476277 3.072548 35 H 4.912052 2.737923 2.169051 1.093480 2.154571 36 H 8.130971 5.747371 5.877873 4.951785 5.672249 37 H 8.619793 6.563970 6.821772 6.313126 7.047507 38 H 10.096183 8.353187 8.558803 8.276122 8.864130 39 H 8.632734 7.298016 6.942260 7.075433 7.214475 40 H 6.856720 5.154892 4.629060 4.613515 4.790573 41 H 4.029722 3.826516 2.725395 3.862851 3.818091 42 H 5.547659 6.136989 5.438046 6.176698 6.058999 43 H 5.024643 5.080453 4.701003 5.099555 5.348803 44 H 2.722205 1.091211 2.189402 2.814671 4.226144 45 H 3.300998 1.091336 2.177555 2.731170 4.177299 46 H 6.082133 4.225620 2.786888 2.169895 1.092406 47 H 6.849155 4.711693 3.515118 2.171810 1.093040 48 H 5.881388 4.241643 2.830941 2.174930 1.092708 16 17 18 19 20 16 C 0.000000 17 C 2.433321 0.000000 18 C 2.229695 1.371871 0.000000 19 C 7.740755 6.611450 5.699879 0.000000 20 C 3.597256 2.535839 1.469537 4.230437 0.000000 21 C 4.722832 3.029003 2.502969 3.717952 1.403073 22 C 5.979349 4.406670 3.774514 2.452439 2.424829 23 C 6.327856 5.207201 4.270654 1.429236 2.801202 24 C 5.545033 4.944349 3.764555 2.452855 2.425106 25 C 4.161399 3.763888 2.486768 3.718974 1.402459 26 C 3.865336 6.248180 5.757879 10.295887 6.765829 27 C 4.872882 7.237980 6.553767 10.527725 7.370427 28 C 6.127709 8.531068 7.906743 11.862531 8.750320 29 C 6.579260 8.992339 8.555218 12.914393 9.549921 30 C 5.874878 8.222855 7.968384 12.735882 9.099138 31 C 4.533497 6.861068 6.616159 11.495569 7.771083 32 H 6.766653 7.938114 7.054423 8.902597 7.150104 33 H 5.732908 7.627685 7.224647 11.299225 8.088716 34 H 2.431061 4.181524 3.166408 7.104313 3.778836 35 H 2.119283 4.263773 4.332874 9.803784 5.702936 36 H 3.492116 1.080562 2.215685 6.607515 2.940389 37 H 4.829220 2.742005 2.729825 4.583341 2.163138 38 H 6.866914 5.070018 4.648529 2.674751 3.408171 39 H 6.187048 5.883377 4.634019 2.675892 3.408471 40 H 3.783200 4.034597 2.687246 4.593216 2.152228 41 H 4.889328 7.133892 6.273798 9.762186 6.903707 42 H 7.643479 10.059036 9.631592 13.931791 10.620129 43 H 6.520706 8.784627 8.671307 13.631087 9.876852 44 H 3.383725 5.143327 5.012082 9.889187 6.133639 45 H 2.554146 3.924894 3.538967 8.136069 4.485792 46 H 2.767144 4.797977 4.189082 8.574515 5.085192 47 H 2.690779 4.482563 4.395141 9.433942 5.581216 48 H 3.436310 5.707171 5.403770 10.242326 6.526814 21 22 23 24 25 21 C 0.000000 22 C 1.385203 0.000000 23 C 2.411816 1.402741 0.000000 24 C 2.790073 2.427806 1.401745 0.000000 25 C 2.415414 2.790016 2.411793 1.386223 0.000000 26 C 8.038715 9.080454 9.035663 7.927225 6.716369 27 C 8.702543 9.610730 9.366150 8.144273 7.059317 28 C 10.085839 10.994175 10.725084 9.481177 8.420628 29 C 10.849309 11.857323 11.714447 10.524968 9.383027 30 C 10.333162 11.441171 11.461186 10.366240 9.135294 31 C 8.979331 10.111182 10.192693 9.150218 7.887610 32 H 7.922819 8.373479 8.107635 7.346569 6.837457 33 H 9.103561 10.068846 10.130471 9.229321 8.171951 34 H 5.108970 6.003741 5.850934 4.734178 3.541319 35 H 6.804337 8.074434 8.403727 7.546529 6.171363 36 H 2.932345 4.252800 5.275535 5.288167 4.291231 37 H 1.085076 2.133078 3.389864 3.874911 3.403885 38 H 2.147335 1.084662 2.159171 3.410175 3.874649 39 H 3.874843 3.410468 2.158384 1.084778 2.148391 40 H 3.397309 3.874184 3.395171 2.143039 1.084191 41 H 8.253291 9.046861 8.671145 7.397523 6.413866 42 H 11.926514 12.923488 12.751659 11.541536 10.421496 43 H 11.064678 12.224887 12.327787 11.278519 10.014884 44 H 7.098105 8.256958 8.570623 7.793872 6.557332 45 H 5.426003 6.527681 6.827927 6.109301 4.918567 46 H 6.442097 7.429287 7.308234 6.150783 4.920435 47 H 6.779019 7.935143 8.090050 7.124713 5.812744 48 H 7.832579 8.935469 8.935621 7.822567 6.540387 26 27 28 29 30 26 C 0.000000 27 C 1.395910 0.000000 28 C 2.410304 1.386701 0.000000 29 C 2.829280 2.430473 1.386428 0.000000 30 C 2.445868 2.787276 2.383030 1.391386 0.000000 31 C 1.396727 2.380961 2.724299 2.396730 1.385629 32 H 5.638286 5.629425 6.454813 7.218827 7.226494 33 H 3.163240 3.683946 4.097668 4.094857 3.621592 34 H 3.196218 3.611384 4.996522 5.879398 5.636228 35 H 2.765112 4.043005 5.001111 5.058357 4.105297 36 H 7.302316 8.314190 9.602143 10.032831 9.218691 37 H 8.341803 9.146915 10.517384 11.167281 10.526683 38 H 10.058673 10.634542 12.020283 12.854098 12.391844 39 H 8.150257 8.182488 9.464987 10.601098 10.584245 40 H 5.897471 6.123898 7.462352 8.473571 8.317777 41 H 2.147496 1.082750 2.148322 3.405875 3.869937 42 H 3.913246 3.406977 2.148860 1.084163 2.164793 43 H 3.413056 3.871190 3.380956 2.164689 1.084449 44 H 2.742014 3.991975 4.931935 4.989357 4.054720 45 H 3.462761 4.491335 5.717433 6.141308 5.436164 46 H 3.324127 3.653950 4.733633 5.438517 5.221745 47 H 4.007963 4.727079 5.638553 5.958999 5.404779 48 H 2.666615 3.192121 3.927456 4.234302 3.845797 31 32 33 34 35 31 C 0.000000 32 H 6.485880 0.000000 33 H 3.118424 4.162490 0.000000 34 H 4.435592 5.020109 4.971537 0.000000 35 H 2.833862 7.123858 4.783823 3.479599 0.000000 36 H 7.858930 8.741184 8.550640 5.223977 5.207010 37 H 9.149359 8.377508 9.278933 5.637159 6.817710 38 H 11.045738 9.127330 10.908428 7.027141 8.943017 39 H 9.445604 7.402196 9.505415 5.022516 8.084623 40 H 7.129640 6.475877 7.585962 2.757327 5.630156 41 H 3.369531 5.288575 4.240780 3.171406 4.523045 42 H 3.390734 8.002094 4.862020 6.933426 6.065334 43 H 2.136356 8.015605 4.126203 6.557514 4.577488 44 H 2.809097 5.155181 2.682101 3.643058 2.561364 45 H 4.107629 4.597734 3.789301 2.556657 3.021120 46 H 4.247832 7.419808 6.259208 2.651604 3.062893 47 H 4.427761 8.597276 6.840039 3.881777 2.513498 48 H 3.064319 7.889437 5.745004 3.746691 2.475770 36 37 38 39 40 36 H 0.000000 37 H 2.312869 0.000000 38 H 4.712844 2.457189 0.000000 39 H 6.302138 4.959649 4.305822 0.000000 40 H 4.763129 4.300683 4.958828 2.472909 0.000000 41 H 8.210929 8.808437 10.092384 7.334080 5.433703 42 H 11.095615 12.250391 13.925608 11.576178 9.491746 43 H 9.731314 11.175110 13.144397 11.548657 9.238903 44 H 6.034502 7.109538 9.064472 8.308928 6.115132 45 H 4.830495 5.527220 7.346031 6.681096 4.607108 46 H 5.808966 6.878076 8.454569 6.377224 4.041243 47 H 5.372688 6.965348 8.864410 7.543116 5.155849 48 H 6.703280 8.112590 9.924791 8.087699 5.702729 41 42 43 44 45 41 H 0.000000 42 H 4.291290 0.000000 43 H 4.953930 2.522943 0.000000 44 H 4.477062 5.989583 4.533648 0.000000 45 H 4.567110 7.200579 6.087148 1.772236 0.000000 46 H 3.494830 6.393029 6.056472 4.767275 4.408127 47 H 4.896583 6.872471 5.984038 4.909722 4.823197 48 H 3.556776 5.130748 4.542091 4.415796 4.737551 46 47 48 46 H 0.000000 47 H 1.775401 0.000000 48 H 1.774650 1.771091 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2295883 0.0722157 0.0655256 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2351120152 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-53453.chk" B after Tr= -0.000017 -0.000005 0.000009 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40649283. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 735. Iteration 1 A*A^-1 deviation from orthogonality is 2.09D-15 for 1350 735. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2098. Iteration 1 A^-1*A deviation from orthogonality is 2.56D-15 for 1350 735. Error on total polarization charges = 0.00935 SCF Done: E(RAPF) = -1794.20712089 A.U. after 3 cycles NFock= 3 Conv=0.56D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000045 0.000000244 -0.000000048 2 9 0.000000256 0.000000800 0.000000484 3 9 -0.000000013 0.000000695 0.000000080 4 8 0.000000015 0.000000057 -0.000000080 5 7 0.000000107 0.000000064 0.000000323 6 7 0.000000592 -0.000000451 0.000000461 7 7 0.000000460 -0.000000292 0.000000787 8 7 -0.000000176 -0.000000023 -0.000000269 9 7 -0.000000492 -0.000001620 -0.000000909 10 6 0.000000518 -0.000000235 0.000000446 11 6 0.000000754 0.000000115 0.000000620 12 6 0.000000138 -0.000000034 0.000000358 13 6 0.000000020 0.000000382 0.000000075 14 6 -0.000000080 0.000000463 0.000000031 15 6 -0.000000207 0.000000578 -0.000000202 16 6 -0.000000010 0.000000201 -0.000000114 17 6 -0.000000163 -0.000000088 -0.000000151 18 6 -0.000000199 -0.000000261 -0.000000178 19 6 -0.000000291 -0.000001487 -0.000000663 20 6 -0.000000207 -0.000000562 -0.000000304 21 6 -0.000000176 -0.000000748 -0.000000346 22 6 -0.000000181 -0.000001066 -0.000000518 23 6 -0.000000450 -0.000001054 -0.000000675 24 6 -0.000000356 -0.000000924 -0.000000609 25 6 -0.000000238 -0.000000681 -0.000000488 26 6 0.000000079 0.000000519 0.000000243 27 6 0.000000010 0.000000527 0.000000100 28 6 0.000000029 0.000000706 0.000000272 29 6 0.000000138 0.000000972 0.000000329 30 6 0.000000231 0.000001001 0.000000391 31 6 0.000000201 0.000000767 0.000000467 32 1 0.000000448 -0.000000642 0.000000493 33 1 0.000000502 0.000000255 0.000000724 34 1 -0.000000076 -0.000000087 -0.000000060 35 1 0.000000007 0.000000580 0.000000144 36 1 -0.000000078 -0.000000200 -0.000000165 37 1 -0.000000120 -0.000000677 -0.000000281 38 1 -0.000000208 -0.000001199 -0.000000507 39 1 -0.000000431 -0.000000986 -0.000000708 40 1 -0.000000339 -0.000000460 -0.000000521 41 1 -0.000000046 0.000000315 -0.000000031 42 1 0.000000151 0.000001136 0.000000408 43 1 0.000000274 0.000001186 0.000000583 44 1 0.000000344 0.000000322 0.000000445 45 1 0.000000243 -0.000000048 0.000000341 46 1 -0.000000356 0.000000442 -0.000000351 47 1 -0.000000344 0.000000700 -0.000000284 48 1 -0.000000236 0.000000799 -0.000000138 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001620 RMS 0.000000499 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000245 RMS 0.000000039 Search for a local minimum. Step number 126 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 126 DE= 5.00D-12 DEPred=-7.65D-12 R=-6.54D-01 Trust test=-6.54D-01 RLast= 6.09D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 ITU= 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 -1 -1 0 0 -1 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 ITU= -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 0 -1 -1 0 0 ITU= 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 0 0 Eigenvalues --- 0.00222 0.00286 0.00302 0.00402 0.00504 Eigenvalues --- 0.00813 0.00948 0.01268 0.01473 0.01637 Eigenvalues --- 0.01795 0.01929 0.02049 0.02068 0.02079 Eigenvalues --- 0.02129 0.02143 0.02154 0.02175 0.02186 Eigenvalues --- 0.02195 0.02202 0.02213 0.02229 0.02234 Eigenvalues --- 0.02255 0.02268 0.02290 0.02305 0.02413 Eigenvalues --- 0.02476 0.02502 0.03123 0.04586 0.04694 Eigenvalues --- 0.04884 0.05088 0.05497 0.05563 0.05582 Eigenvalues --- 0.05801 0.06104 0.06284 0.06627 0.07318 Eigenvalues --- 0.07400 0.08459 0.08638 0.09900 0.12600 Eigenvalues --- 0.15078 0.15507 0.15784 0.15944 0.15959 Eigenvalues --- 0.15994 0.16001 0.16002 0.16011 0.16021 Eigenvalues --- 0.16026 0.16121 0.16191 0.16967 0.18637 Eigenvalues --- 0.19119 0.19349 0.20690 0.21998 0.22062 Eigenvalues --- 0.22355 0.22818 0.23015 0.23409 0.23760 Eigenvalues --- 0.23982 0.24477 0.24678 0.24852 0.24981 Eigenvalues --- 0.25087 0.25173 0.25808 0.26404 0.26583 Eigenvalues --- 0.27226 0.28521 0.29405 0.30088 0.31096 Eigenvalues --- 0.32188 0.33623 0.34445 0.34502 0.34532 Eigenvalues --- 0.34671 0.34741 0.34816 0.34997 0.35354 Eigenvalues --- 0.35415 0.35439 0.35466 0.35496 0.35577 Eigenvalues --- 0.35686 0.35982 0.36126 0.36543 0.37110 Eigenvalues --- 0.39627 0.40892 0.41299 0.42137 0.42340 Eigenvalues --- 0.42872 0.44216 0.45320 0.45568 0.46570 Eigenvalues --- 0.46785 0.46879 0.47225 0.47366 0.47549 Eigenvalues --- 0.47935 0.48504 0.49181 0.51298 0.51475 Eigenvalues --- 0.52637 0.53756 0.54057 0.56218 0.59269 Eigenvalues --- 0.65091 0.67583 1.26679 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 126 125 124 123 122 121 120 119 118 117 RFO step: Lambda=-2.33103385D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.21648123D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001976 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28399 0.00000 0.00000 0.00000 0.00000 3.28399 R2 3.24078 0.00000 0.00000 0.00000 0.00000 3.24078 R3 2.56039 0.00000 0.00000 0.00000 0.00000 2.56039 R4 2.54003 0.00000 0.00000 0.00000 0.00000 2.54003 R5 2.65202 0.00000 0.00000 0.00000 0.00000 2.65202 R6 1.84701 0.00000 0.00000 0.00000 0.00000 1.84701 R7 2.55187 0.00000 0.00000 0.00000 0.00000 2.55187 R8 2.54375 0.00000 0.00000 0.00000 0.00000 2.54375 R9 2.73198 0.00000 0.00000 0.00000 0.00000 2.73198 R10 2.49770 0.00000 0.00000 -0.00000 -0.00000 2.49770 R11 2.56659 -0.00000 0.00000 -0.00000 -0.00000 2.56659 R12 2.49785 -0.00000 0.00000 -0.00000 -0.00000 2.49785 R13 2.46561 -0.00000 0.00000 -0.00000 -0.00000 2.46561 R14 2.60519 0.00000 0.00000 -0.00000 -0.00000 2.60519 R15 2.19787 -0.00000 0.00000 -0.00000 -0.00000 2.19787 R16 2.04441 -0.00000 0.00000 -0.00000 -0.00000 2.04441 R17 2.04293 0.00000 0.00000 0.00000 0.00000 2.04293 R18 2.93706 -0.00000 0.00000 -0.00000 -0.00000 2.93706 R19 2.06209 0.00000 0.00000 0.00000 0.00000 2.06209 R20 2.06233 0.00000 0.00000 0.00000 0.00000 2.06233 R21 2.95973 0.00000 0.00000 0.00000 0.00000 2.95973 R22 2.88182 -0.00000 0.00000 -0.00000 -0.00000 2.88182 R23 2.89967 -0.00000 0.00000 -0.00000 -0.00000 2.89967 R24 2.84265 -0.00000 0.00000 -0.00000 -0.00000 2.84265 R25 2.06638 0.00000 0.00000 0.00000 0.00000 2.06638 R26 2.06435 -0.00000 0.00000 -0.00000 -0.00000 2.06435 R27 2.06555 0.00000 0.00000 0.00000 0.00000 2.06555 R28 2.06492 -0.00000 0.00000 -0.00000 -0.00000 2.06492 R29 2.59246 0.00000 0.00000 -0.00000 -0.00000 2.59246 R30 2.04197 -0.00000 0.00000 0.00000 0.00000 2.04197 R31 2.77702 0.00000 0.00000 0.00000 0.00000 2.77702 R32 2.70086 0.00000 0.00000 0.00000 0.00000 2.70086 R33 2.65142 0.00000 0.00000 -0.00000 -0.00000 2.65142 R34 2.65026 0.00000 0.00000 0.00000 0.00000 2.65026 R35 2.61765 0.00000 0.00000 0.00000 0.00000 2.61765 R36 2.05050 0.00000 0.00000 0.00000 0.00000 2.05050 R37 2.65080 -0.00000 0.00000 -0.00000 -0.00000 2.65080 R38 2.04971 -0.00000 0.00000 0.00000 0.00000 2.04971 R39 2.64891 -0.00000 0.00000 0.00000 0.00000 2.64891 R40 2.61958 -0.00000 0.00000 -0.00000 -0.00000 2.61958 R41 2.04993 -0.00000 0.00000 -0.00000 -0.00000 2.04993 R42 2.04882 0.00000 0.00000 0.00000 0.00000 2.04882 R43 2.63789 -0.00000 0.00000 0.00000 0.00000 2.63789 R44 2.63943 -0.00000 0.00000 -0.00000 -0.00000 2.63943 R45 2.62049 -0.00000 0.00000 -0.00000 -0.00000 2.62049 R46 2.04610 0.00000 0.00000 0.00000 0.00000 2.04610 R47 2.61997 0.00000 0.00000 0.00000 0.00000 2.61997 R48 2.62934 -0.00000 0.00000 -0.00000 -0.00000 2.62934 R49 2.04877 -0.00000 0.00000 -0.00000 -0.00000 2.04877 R50 2.61846 0.00000 0.00000 0.00000 0.00000 2.61846 R51 2.04931 0.00000 0.00000 0.00000 0.00000 2.04931 A1 1.56409 0.00000 0.00000 -0.00000 -0.00000 1.56409 A2 1.85758 0.00000 0.00000 0.00000 0.00000 1.85758 A3 1.91338 -0.00000 0.00000 -0.00000 -0.00000 1.91338 A4 2.11061 0.00000 0.00000 0.00000 0.00000 2.11061 A5 2.25878 0.00000 0.00000 0.00000 0.00000 2.25878 A6 1.78733 -0.00000 0.00000 0.00000 0.00000 1.78733 A7 1.78476 0.00000 0.00000 0.00000 0.00000 1.78476 A8 1.96107 0.00000 0.00000 -0.00000 -0.00000 1.96107 A9 2.01072 0.00000 0.00000 -0.00000 -0.00000 2.01072 A10 2.12132 -0.00000 0.00000 0.00000 0.00000 2.12132 A11 2.15113 0.00000 0.00000 -0.00000 -0.00000 2.15113 A12 1.92858 0.00000 0.00000 0.00000 0.00000 1.92858 A13 2.14607 -0.00000 0.00000 -0.00000 -0.00000 2.14607 A14 2.20848 0.00000 0.00000 0.00000 0.00000 2.20848 A15 1.96939 0.00000 0.00000 0.00000 0.00000 1.96939 A16 1.89858 -0.00000 0.00000 -0.00000 -0.00000 1.89858 A17 1.85784 -0.00000 0.00000 0.00000 0.00000 1.85784 A18 1.92835 -0.00000 0.00000 -0.00000 -0.00000 1.92835 A19 1.91199 -0.00000 0.00000 0.00000 0.00000 1.91199 A20 1.89515 0.00000 0.00000 0.00000 0.00000 1.89515 A21 1.91794 0.00000 0.00000 0.00000 0.00000 1.91794 A22 1.92584 0.00000 0.00000 -0.00000 -0.00000 1.92584 A23 1.87165 -0.00000 0.00000 -0.00000 -0.00000 1.87165 A24 1.90699 -0.00000 0.00000 -0.00000 -0.00000 1.90699 A25 1.91502 -0.00000 0.00000 -0.00000 -0.00000 1.91502 A26 1.92623 0.00000 0.00000 0.00000 0.00000 1.92623 A27 1.94689 0.00000 0.00000 0.00000 0.00000 1.94689 A28 1.92833 -0.00000 0.00000 -0.00000 -0.00000 1.92833 A29 1.88421 -0.00000 0.00000 0.00000 0.00000 1.88421 A30 1.91082 0.00000 0.00000 0.00000 0.00000 1.91082 A31 1.90224 -0.00000 0.00000 -0.00000 -0.00000 1.90224 A32 1.89015 0.00000 0.00000 0.00000 0.00000 1.89015 A33 1.92431 0.00000 0.00000 0.00000 0.00000 1.92431 A34 1.92629 -0.00000 0.00000 -0.00000 -0.00000 1.92629 A35 1.93096 -0.00000 0.00000 -0.00000 -0.00000 1.93095 A36 1.89643 -0.00000 0.00000 0.00000 0.00000 1.89643 A37 1.89567 0.00000 0.00000 0.00000 0.00000 1.89567 A38 1.88930 0.00000 0.00000 0.00000 0.00000 1.88930 A39 1.98177 -0.00000 0.00000 0.00000 0.00000 1.98177 A40 2.14274 -0.00000 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0.00000 -0.00000 -0.00000 -0.01249 D49 -3.14008 0.00000 0.00000 -0.00000 -0.00000 -3.14008 D50 2.06998 0.00000 0.00000 -0.00000 -0.00000 2.06998 D51 -1.05761 0.00000 0.00000 -0.00000 -0.00000 -1.05761 D52 -2.11083 -0.00000 0.00000 -0.00000 -0.00000 -2.11083 D53 1.04477 -0.00000 0.00000 -0.00000 -0.00000 1.04477 D54 1.00718 -0.00000 0.00000 0.00000 0.00000 1.00718 D55 3.10242 -0.00000 0.00000 0.00000 0.00000 3.10242 D56 -1.09013 -0.00000 0.00000 0.00000 0.00000 -1.09012 D57 -1.13264 0.00000 0.00000 0.00000 0.00000 -1.13264 D58 0.96261 0.00000 0.00000 0.00000 0.00000 0.96261 D59 3.05324 0.00000 0.00000 0.00000 0.00000 3.05324 D60 3.08599 0.00000 0.00000 0.00000 0.00000 3.08600 D61 -1.10195 0.00000 0.00000 0.00000 0.00000 -1.10194 D62 0.98869 -0.00000 0.00000 0.00000 0.00000 0.98869 D63 2.36178 -0.00000 0.00000 -0.00001 -0.00001 2.36177 D64 -0.80795 -0.00000 0.00000 -0.00001 -0.00001 -0.80796 D65 -1.77058 -0.00000 0.00000 -0.00001 -0.00001 -1.77058 D66 1.34288 -0.00000 0.00000 -0.00001 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0.00000 0.00000 0.00000 0.00000 3.13882 D122 -0.00061 -0.00000 0.00000 -0.00000 -0.00000 -0.00061 D123 -0.00349 0.00000 0.00000 -0.00000 -0.00000 -0.00349 D124 3.14026 -0.00000 0.00000 -0.00000 -0.00000 3.14026 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000127 0.000006 NO RMS Displacement 0.000020 0.000004 NO Predicted change in Energy=-7.831669D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965001 7.977811 6.696179 2 9 0 -2.000556 10.814028 2.790445 3 9 0 2.384599 9.355884 -0.047429 4 8 0 1.084289 8.430111 4.473325 5 7 0 1.112226 11.209736 5.093615 6 7 0 2.117105 10.937283 5.953586 7 7 0 2.694583 12.634687 4.573027 8 7 0 -0.488042 7.380425 6.491697 9 7 0 3.764718 4.202451 11.976109 10 6 0 3.038844 11.816512 5.601002 11 6 0 1.474405 12.219256 4.280183 12 6 0 -0.110572 10.438699 5.111383 13 6 0 -0.053997 9.196425 4.179093 14 6 0 -1.351648 8.342112 4.377329 15 6 0 -1.365897 7.116373 3.454368 16 6 0 -1.473549 7.894168 5.808169 17 6 0 -2.183206 7.277927 8.052648 18 6 0 -0.863212 7.031637 7.771602 19 6 0 2.980863 4.684892 11.265095 20 6 0 0.124512 6.436283 8.682369 21 6 0 -0.109826 6.366593 10.063977 22 6 0 0.820475 5.791129 10.913782 23 6 0 2.016709 5.277013 10.391874 24 6 0 2.266411 5.348551 9.014405 25 6 0 1.326430 5.923401 8.173216 26 6 0 0.067776 9.647530 2.727445 27 6 0 1.184461 9.289987 1.969986 28 6 0 1.297017 9.716453 0.655301 29 6 0 0.330569 10.498860 0.042114 30 6 0 -0.788110 10.862852 0.785096 31 6 0 -0.898399 10.436316 2.098820 32 1 0 3.991804 11.872406 6.110074 33 1 0 0.826363 12.616683 3.511544 34 1 0 0.907649 7.989446 5.327674 35 1 0 -2.211410 8.975222 4.141362 36 1 0 -2.733398 7.070032 8.959115 37 1 0 -1.019804 6.781014 10.485384 38 1 0 0.631595 5.744567 11.980857 39 1 0 3.191735 4.951458 8.610878 40 1 0 1.515235 5.972299 7.106712 41 1 0 1.959313 8.679508 2.416379 42 1 0 0.452556 10.813421 -0.988215 43 1 0 -1.576569 11.472905 0.358251 44 1 0 -0.940317 11.089420 4.830618 45 1 0 -0.256501 10.114574 6.143207 46 1 0 -0.483914 6.497372 3.634080 47 1 0 -2.259241 6.513434 3.636406 48 1 0 -1.368433 7.423862 2.405819 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.922300 0.000000 3 F 8.717427 5.423033 0.000000 4 O 4.641379 4.246342 4.794275 0.000000 5 N 5.444018 3.892377 5.611241 2.848132 0.000000 6 N 5.927708 5.193822 6.211647 3.089303 1.350393 7 N 7.630542 5.341979 5.674086 4.503493 2.192111 8 N 2.556170 5.270350 7.410443 2.765482 4.379396 9 N 9.349872 12.701487 13.154013 9.019399 10.173813 10 C 7.209798 5.856600 6.195765 4.069356 2.082660 11 C 6.598122 4.033527 5.268356 3.814069 1.346097 12 C 4.088436 3.016565 5.831955 2.422652 1.445700 13 C 4.036668 2.886880 4.882178 1.403391 2.499969 14 C 2.848277 3.008264 5.879265 2.439416 3.847988 15 C 3.715985 3.810018 5.598589 2.961012 5.058048 16 C 1.737811 4.232019 7.163096 2.934549 4.264951 17 C 1.714949 6.342567 9.528588 4.981527 5.922404 18 C 2.543481 6.357040 8.779957 4.077637 5.341393 19 C 8.189726 11.584496 12.253444 7.984472 9.173470 20 C 3.983259 7.641684 9.478471 4.755267 6.053146 21 C 4.700012 8.732629 10.835060 6.077779 7.046555 22 C 6.074503 9.958732 11.631943 6.965150 7.957434 23 C 6.765346 10.226372 11.213901 6.770572 8.005425 24 C 6.297209 9.317517 9.909062 5.613806 7.145503 25 C 4.981829 7.997581 8.971102 4.475647 6.121696 26 C 5.266549 2.375434 3.626658 2.358708 3.021610 27 C 6.424697 3.624940 2.348326 2.648797 3.667112 28 C 7.594727 4.078909 1.344125 4.034506 4.686436 29 C 7.841750 3.617567 2.352329 4.948075 5.160813 30 C 6.928435 2.343892 3.609727 4.798661 4.721752 31 C 5.608101 1.354903 4.068389 3.687029 3.689117 32 H 7.994281 6.931702 6.843306 4.793954 3.124786 33 H 6.784944 3.429435 5.072198 4.303363 2.136391 34 H 4.107354 4.782619 5.739360 0.977393 3.235259 35 H 2.844260 2.291429 6.230102 3.356930 4.116600 36 H 2.449201 7.253072 10.608338 6.045400 6.846025 37 H 4.424272 8.742949 11.364860 6.579634 7.295909 38 H 6.771315 10.820875 12.680469 7.986245 8.805292 39 H 7.122520 9.757411 9.747651 5.801870 7.474057 40 H 4.925761 7.377892 7.961543 3.627847 5.625452 41 H 6.561854 4.514052 2.590116 2.249198 3.779842 42 H 8.875263 4.505112 2.596590 5.992302 6.130326 43 H 7.369719 2.555279 4.509679 5.768241 5.451840 44 H 4.154729 2.315654 6.152686 3.361341 2.072818 45 H 3.493924 3.843434 6.773107 2.724636 2.043144 46 H 4.209981 4.652466 5.472930 2.626608 5.185005 47 H 3.464780 4.390635 6.573843 3.943764 5.962005 48 H 4.611190 3.469977 4.882251 3.361988 5.264101 6 7 8 9 10 6 N 0.000000 7 N 2.262875 0.000000 8 N 4.441576 6.435656 0.000000 9 N 9.183865 11.271797 7.633103 0.000000 10 C 1.321727 1.358182 5.736823 9.957048 0.000000 11 C 2.203814 1.321808 5.670651 11.346452 2.086681 12 C 2.433195 3.602928 3.376506 10.051524 3.472307 13 C 3.300469 4.419448 2.972270 10.015779 4.295620 14 C 4.609962 5.902244 2.478146 10.052634 5.731078 15 C 5.742539 6.941951 3.172652 10.365048 6.789779 16 C 4.708980 6.432062 1.304747 8.894475 5.982423 17 C 6.024087 8.037131 2.306655 7.760792 7.340241 18 C 5.238468 7.367697 1.378609 6.862937 6.544660 19 C 8.249279 10.395431 6.487260 1.163064 9.107432 20 C 5.628115 7.868429 2.462858 5.393498 6.850914 21 C 6.538023 8.792283 3.732571 4.832375 7.715820 22 C 7.264138 9.515868 4.877799 3.510128 8.333789 23 C 7.193548 9.404992 5.090138 2.592299 8.170818 24 C 6.373761 8.543825 4.252009 3.511433 7.354080 25 C 5.539941 7.737866 2.871017 4.834140 6.654127 26 C 4.033757 4.385134 4.429253 11.351389 4.667875 27 C 4.410496 4.499257 5.185514 11.517953 4.796493 28 C 5.498618 5.081128 6.535058 12.831775 5.648378 29 C 6.191076 5.538907 7.210539 13.923303 6.322357 30 C 5.929511 5.442147 6.691982 13.795940 6.224789 31 C 4.919700 4.885085 5.366957 12.576429 5.447210 32 H 2.100819 2.150900 6.355514 9.658682 1.081856 33 H 3.232641 2.148794 6.166633 12.291545 3.146614 34 H 3.247198 5.033974 1.916719 8.167366 4.388979 35 H 5.086244 6.135698 3.322265 10.948821 6.145620 36 H 6.893201 8.925589 3.350540 7.716915 8.192971 37 H 6.903040 9.111428 4.073279 5.635858 8.104693 38 H 8.093148 10.325000 5.836137 3.492077 9.130494 39 H 6.636726 8.693872 4.891991 3.494868 7.497446 40 H 5.132545 7.224807 2.524714 5.648324 6.224418 41 H 4.199320 4.564559 4.928020 10.709433 4.598697 42 H 7.139655 6.266667 8.283675 14.924779 7.149326 43 H 6.725913 6.112023 7.453351 14.709299 6.993322 44 H 3.260680 3.958118 4.089056 10.982975 4.117751 45 H 2.519288 4.186327 2.765976 9.227466 3.748317 46 H 5.644309 6.975034 2.990949 9.638827 6.676216 47 H 6.640194 7.930156 3.470087 10.544163 7.749321 48 H 6.089315 6.953962 4.179877 11.327717 6.994902 11 12 13 14 15 11 C 0.000000 12 C 2.524565 0.000000 13 C 3.388766 1.554223 0.000000 14 C 4.798777 2.544559 1.566221 0.000000 15 C 5.898195 3.919106 2.563772 1.534438 0.000000 16 C 5.452665 2.969487 2.522874 1.504266 2.481318 17 C 7.212930 4.789294 4.818568 3.915603 4.673145 18 C 6.675766 4.387631 4.271681 3.671104 4.347228 19 C 10.383885 8.973932 8.931727 8.921168 9.263579 20 C 7.392174 5.369035 5.284860 4.934025 5.478671 21 C 8.379482 6.411726 6.530155 6.146768 6.769551 22 C 9.260296 7.492303 7.597156 7.345125 7.885389 23 C 9.265075 7.684525 7.632055 7.544231 7.934372 24 C 8.381331 6.840558 6.600808 6.599562 6.872617 25 C 7.403742 5.641606 5.345212 5.237464 5.562314 26 C 3.317134 2.518117 1.524993 2.537912 2.998431 27 C 3.741884 3.586785 2.534301 3.622929 3.665012 28 C 4.408544 4.728595 3.809564 4.770507 4.656855 29 C 4.714801 5.088783 4.354173 5.125964 5.095360 30 C 4.378862 4.399513 3.851638 4.424460 4.636265 31 C 3.683397 3.113874 2.564737 3.127735 3.616364 32 H 3.131471 4.458968 5.220926 6.634596 7.640523 33 H 1.081069 2.860235 3.594275 4.874964 5.921375 34 H 4.394285 2.661277 1.923746 2.476278 3.072546 35 H 4.912053 2.737923 2.169052 1.093480 2.154570 36 H 8.130961 5.747363 5.877870 4.951786 5.672253 37 H 8.619749 6.563935 6.821752 6.313119 7.047513 38 H 10.096153 8.353165 8.558790 8.276118 8.864133 39 H 8.632789 7.298049 6.942279 7.075437 7.214462 40 H 6.856778 5.154931 4.629085 4.613519 4.790557 41 H 4.029730 3.826516 2.725396 3.862852 3.818092 42 H 5.547663 6.136989 5.438046 6.176697 6.059000 43 H 5.024643 5.080452 4.701002 5.099554 5.348803 44 H 2.722203 1.091212 2.189401 2.814670 4.226143 45 H 3.300997 1.091336 2.177556 2.731170 4.177299 46 H 6.082139 4.225620 2.786890 2.169896 1.092406 47 H 6.849158 4.711692 3.515118 2.171809 1.093040 48 H 5.881392 4.241643 2.830940 2.174929 1.092708 16 17 18 19 20 16 C 0.000000 17 C 2.433321 0.000000 18 C 2.229695 1.371871 0.000000 19 C 7.740754 6.611449 5.699879 0.000000 20 C 3.597256 2.535839 1.469538 4.230436 0.000000 21 C 4.722830 3.029006 2.502969 3.717952 1.403073 22 C 5.979348 4.406672 3.774514 2.452439 2.424829 23 C 6.327855 5.207199 4.270653 1.429236 2.801201 24 C 5.545034 4.944346 3.764555 2.452855 2.425106 25 C 4.161400 3.763884 2.486768 3.718974 1.402459 26 C 3.865336 6.248178 5.757877 10.295888 6.765828 27 C 4.872882 7.237979 6.553767 10.527726 7.370427 28 C 6.127708 8.531067 7.906742 11.862533 8.750320 29 C 6.579259 8.992337 8.555217 12.914395 9.549921 30 C 5.874877 8.222852 7.968382 12.735884 9.099138 31 C 4.533496 6.861065 6.616157 11.495571 7.771082 32 H 6.766654 7.938110 7.054425 8.902618 7.150111 33 H 5.732907 7.627676 7.224645 11.299236 8.088718 34 H 2.431060 4.181523 3.166407 7.104314 3.778836 35 H 2.119283 4.263773 4.332874 9.803785 5.702936 36 H 3.492117 1.080562 2.215685 6.607513 2.940388 37 H 4.829216 2.742012 2.729825 4.583342 2.163138 38 H 6.866912 5.070022 4.648529 2.674750 3.408171 39 H 6.187050 5.883373 4.634019 2.675892 3.408471 40 H 3.783202 4.034591 2.687245 4.593217 2.152228 41 H 4.889329 7.133893 6.273798 9.762187 6.903707 42 H 7.643478 10.059035 9.631591 13.931792 10.620129 43 H 6.520705 8.784623 8.671305 13.631089 9.876851 44 H 3.383723 5.143320 5.012079 9.889193 6.133639 45 H 2.554145 3.924885 3.538964 8.136075 4.485793 46 H 2.767143 4.797979 4.189081 8.574507 5.085188 47 H 2.690780 4.482569 4.395143 9.433937 5.581216 48 H 3.436310 5.707174 5.403769 10.242320 6.526812 21 22 23 24 25 21 C 0.000000 22 C 1.385203 0.000000 23 C 2.411816 1.402741 0.000000 24 C 2.790074 2.427806 1.401745 0.000000 25 C 2.415414 2.790016 2.411793 1.386223 0.000000 26 C 8.038705 9.080446 9.035664 7.927236 6.716380 27 C 8.702534 9.610722 9.366151 8.144284 7.059329 28 C 10.085829 10.994167 10.725085 9.481187 8.420639 29 C 10.849300 11.857315 11.714448 10.524978 9.383037 30 C 10.333152 11.441163 11.461186 10.366249 9.135304 31 C 8.979321 10.111174 10.192693 9.150228 7.887620 32 H 7.922796 8.373463 8.107652 7.346618 6.837503 33 H 9.103540 10.068830 10.130479 9.229352 8.171981 34 H 5.108960 6.003733 5.850935 4.734189 3.541332 35 H 6.804334 8.074431 8.403727 7.546532 6.171367 36 H 2.932350 4.252803 5.275532 5.288161 4.291224 37 H 1.085076 2.133079 3.389865 3.874912 3.403885 38 H 2.147336 1.084662 2.159171 3.410175 3.874649 39 H 3.874844 3.410468 2.158384 1.084778 2.148391 40 H 3.397309 3.874184 3.395172 2.143040 1.084191 41 H 8.253282 9.046853 8.671147 7.397535 6.413879 42 H 11.926504 12.923480 12.751659 11.541545 10.421506 43 H 11.064668 12.224878 12.327787 11.278529 10.014894 44 H 7.098088 8.256947 8.570627 7.793892 6.557352 45 H 5.425984 6.527667 6.827932 6.109323 4.918591 46 H 6.442098 7.429285 7.308227 6.150770 4.920422 47 H 6.779028 7.935149 8.090046 7.124700 5.812730 48 H 7.832579 8.935468 8.935616 7.822558 6.540378 26 27 28 29 30 26 C 0.000000 27 C 1.395911 0.000000 28 C 2.410304 1.386701 0.000000 29 C 2.829280 2.430473 1.386428 0.000000 30 C 2.445868 2.787276 2.383030 1.391386 0.000000 31 C 1.396727 2.380961 2.724299 2.396730 1.385629 32 H 5.638284 5.629422 6.454810 7.218823 7.226491 33 H 3.163248 3.683957 4.097680 4.094866 3.621597 34 H 3.196219 3.611384 4.996521 5.879398 5.636228 35 H 2.765113 4.043005 5.001111 5.058356 4.105296 36 H 7.302313 8.314189 9.602142 10.032829 9.218688 37 H 8.341783 9.146897 10.517366 11.167263 10.526664 38 H 10.058660 10.634529 12.020270 12.854085 12.391830 39 H 8.150275 8.182507 9.465006 10.601116 10.584262 40 H 5.897493 6.123921 7.462373 8.473590 8.317796 41 H 2.147497 1.082750 2.148322 3.405875 3.869937 42 H 3.913246 3.406977 2.148860 1.084163 2.164793 43 H 3.413056 3.871190 3.380956 2.164689 1.084449 44 H 2.742013 3.991973 4.931934 4.989356 4.054719 45 H 3.462761 4.491334 5.717432 6.141307 5.436164 46 H 3.324130 3.653954 4.733637 5.438520 5.221748 47 H 4.007964 4.727080 5.638554 5.958999 5.404779 48 H 2.666615 3.192121 3.927455 4.234302 3.845799 31 32 33 34 35 31 C 0.000000 32 H 6.485877 0.000000 33 H 3.118428 4.162490 0.000000 34 H 4.435591 5.020114 4.971544 0.000000 35 H 2.833862 7.123859 4.783824 3.479600 0.000000 36 H 7.858927 8.741177 8.550629 5.223975 5.207011 37 H 9.149340 8.377460 9.278890 5.637141 6.817703 38 H 11.045725 9.127295 10.908399 7.027129 8.943013 39 H 9.445621 7.402274 9.505465 5.022535 8.084629 40 H 7.129660 6.475952 7.586014 2.757357 5.630162 41 H 3.369531 5.288573 4.240792 3.171406 4.523046 42 H 3.390734 8.002090 4.862029 6.933426 6.065333 43 H 2.136356 8.015601 4.126205 6.557514 4.577486 44 H 2.809096 5.155181 2.682096 3.643059 2.561364 45 H 4.107629 4.597735 3.789300 2.556659 3.021121 46 H 4.247834 7.419811 6.259217 2.651602 3.062893 47 H 4.427761 8.597278 6.840043 3.881777 2.513497 48 H 3.064320 7.889436 5.745010 3.746688 2.475770 36 37 38 39 40 36 H 0.000000 37 H 2.312884 0.000000 38 H 4.712850 2.457190 0.000000 39 H 6.302129 4.959649 4.305822 0.000000 40 H 4.763119 4.300682 4.958828 2.472911 0.000000 41 H 8.210929 8.808420 10.092371 7.334101 5.433728 42 H 11.095614 12.250372 13.925594 11.576195 9.491764 43 H 9.731311 11.175091 13.144384 11.548674 9.238920 44 H 6.034494 7.109505 9.064452 8.308959 6.115167 45 H 4.830486 5.527183 7.346008 6.681130 4.607150 46 H 5.808969 6.878081 8.454571 6.377207 4.041222 47 H 5.372696 6.965364 8.864421 7.543095 5.155824 48 H 6.703285 8.112593 9.924792 8.087687 5.702716 41 42 43 44 45 41 H 0.000000 42 H 4.291289 0.000000 43 H 4.953930 2.522943 0.000000 44 H 4.477062 5.989582 4.533646 0.000000 45 H 4.567110 7.200579 6.087148 1.772236 0.000000 46 H 3.494834 6.393032 6.056474 4.767275 4.408127 47 H 4.896584 6.872471 5.984037 4.909720 4.823197 48 H 3.556775 5.130748 4.542092 4.415795 4.737551 46 47 48 46 H 0.000000 47 H 1.775401 0.000000 48 H 1.774650 1.771091 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2295883 0.0722156 0.0655257 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2349420433 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-53453.chk" B after Tr= 0.000015 0.000006 -0.000009 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40649283. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 585. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 2273 260. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 585. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3595 1032. Error on total polarization charges = 0.00935 SCF Done: E(RAPF) = -1794.20712089 A.U. after 4 cycles NFock= 4 Conv=0.22D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000007 0.000000237 0.000000044 2 9 0.000000251 0.000000822 0.000000456 3 9 -0.000000045 0.000000695 0.000000118 4 8 -0.000000083 0.000000094 -0.000000001 5 7 0.000000539 -0.000000152 0.000000563 6 7 0.000000182 -0.000000263 0.000000382 7 7 0.000000625 -0.000000121 0.000000599 8 7 -0.000000035 -0.000000131 -0.000000111 9 7 -0.000000404 -0.000001678 -0.000000828 10 6 0.000000424 -0.000000517 0.000000523 11 6 0.000000331 0.000000039 0.000000628 12 6 0.000000384 0.000000263 0.000000337 13 6 0.000000112 0.000000175 0.000000210 14 6 -0.000000027 0.000000390 -0.000000001 15 6 -0.000000305 0.000000627 -0.000000211 16 6 -0.000000235 0.000000212 -0.000000021 17 6 -0.000000056 -0.000000119 -0.000000191 18 6 -0.000000136 -0.000000230 -0.000000243 19 6 -0.000000424 -0.000001386 -0.000000788 20 6 -0.000000207 -0.000000528 -0.000000440 21 6 -0.000000196 -0.000000774 -0.000000428 22 6 -0.000000352 -0.000001003 -0.000000467 23 6 -0.000000248 -0.000001167 -0.000000606 24 6 -0.000000348 -0.000000899 -0.000000672 25 6 -0.000000382 -0.000000557 -0.000000492 26 6 0.000000092 0.000000536 0.000000176 27 6 0.000000042 0.000000474 0.000000119 28 6 0.000000055 0.000000753 0.000000081 29 6 0.000000137 0.000000962 0.000000392 30 6 0.000000194 0.000000988 0.000000507 31 6 0.000000149 0.000000806 0.000000256 32 1 0.000000528 -0.000000642 0.000000520 33 1 0.000000540 0.000000300 0.000000717 34 1 -0.000000090 -0.000000031 -0.000000156 35 1 0.000000058 0.000000616 0.000000153 36 1 -0.000000149 -0.000000177 -0.000000204 37 1 -0.000000103 -0.000000742 -0.000000271 38 1 -0.000000231 -0.000001222 -0.000000493 39 1 -0.000000407 -0.000000959 -0.000000715 40 1 -0.000000295 -0.000000469 -0.000000450 41 1 -0.000000069 0.000000310 0.000000011 42 1 0.000000160 0.000001139 0.000000409 43 1 0.000000299 0.000001180 0.000000575 44 1 0.000000349 0.000000271 0.000000549 45 1 0.000000249 -0.000000029 0.000000264 46 1 -0.000000309 0.000000442 -0.000000330 47 1 -0.000000320 0.000000688 -0.000000301 48 1 -0.000000237 0.000000778 -0.000000168 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001678 RMS 0.000000498 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 0.000000037 Search for a local minimum. Step number 127 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 127 DE= 3.64D-12 DEPred=-7.83D-12 R=-4.65D-01 Trust test=-4.65D-01 RLast= 6.02D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 0 -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 0 0 ITU= -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 -1 -1 0 0 -1 -1 0 -1 -1 0 0 -1 0 -1 0 0 ITU= -1 -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 0 -1 -1 0 ITU= 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 0 Eigenvalues --- 0.00222 0.00286 0.00302 0.00402 0.00504 Eigenvalues --- 0.00813 0.00948 0.01268 0.01473 0.01637 Eigenvalues --- 0.01795 0.01929 0.02049 0.02068 0.02079 Eigenvalues --- 0.02129 0.02143 0.02154 0.02175 0.02186 Eigenvalues --- 0.02195 0.02202 0.02213 0.02229 0.02234 Eigenvalues --- 0.02255 0.02268 0.02290 0.02305 0.02413 Eigenvalues --- 0.02476 0.02502 0.03123 0.04586 0.04694 Eigenvalues --- 0.04884 0.05088 0.05497 0.05563 0.05582 Eigenvalues --- 0.05801 0.06104 0.06284 0.06627 0.07318 Eigenvalues --- 0.07400 0.08459 0.08638 0.09900 0.12600 Eigenvalues --- 0.15078 0.15507 0.15784 0.15944 0.15959 Eigenvalues --- 0.15994 0.16001 0.16002 0.16011 0.16021 Eigenvalues --- 0.16026 0.16121 0.16191 0.16967 0.18637 Eigenvalues --- 0.19119 0.19349 0.20690 0.21998 0.22062 Eigenvalues --- 0.22355 0.22818 0.23015 0.23409 0.23760 Eigenvalues --- 0.23982 0.24477 0.24678 0.24852 0.24981 Eigenvalues --- 0.25087 0.25173 0.25808 0.26404 0.26583 Eigenvalues --- 0.27226 0.28521 0.29405 0.30088 0.31096 Eigenvalues --- 0.32188 0.33623 0.34445 0.34502 0.34532 Eigenvalues --- 0.34671 0.34741 0.34816 0.34997 0.35354 Eigenvalues --- 0.35415 0.35439 0.35466 0.35496 0.35577 Eigenvalues --- 0.35686 0.35982 0.36126 0.36543 0.37110 Eigenvalues --- 0.39627 0.40892 0.41299 0.42137 0.42340 Eigenvalues --- 0.42872 0.44216 0.45320 0.45568 0.46570 Eigenvalues --- 0.46785 0.46879 0.47225 0.47366 0.47549 Eigenvalues --- 0.47935 0.48504 0.49181 0.51298 0.51475 Eigenvalues --- 0.52637 0.53756 0.54057 0.56218 0.59269 Eigenvalues --- 0.65091 0.67583 1.26679 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 127 126 125 124 123 122 121 120 119 118 RFO step: Lambda=-2.27015490D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.21648127D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001980 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28399 -0.00000 0.00000 -0.00000 -0.00000 3.28399 R2 3.24078 -0.00000 0.00000 -0.00000 -0.00000 3.24078 R3 2.56039 -0.00000 0.00000 -0.00000 -0.00000 2.56039 R4 2.54003 -0.00000 0.00000 -0.00000 -0.00000 2.54003 R5 2.65202 -0.00000 0.00000 -0.00000 -0.00000 2.65202 R6 1.84701 -0.00000 0.00000 -0.00000 -0.00000 1.84701 R7 2.55187 -0.00000 0.00000 -0.00000 -0.00000 2.55187 R8 2.54375 -0.00000 0.00000 0.00000 0.00000 2.54376 R9 2.73198 -0.00000 0.00000 -0.00000 -0.00000 2.73198 R10 2.49770 -0.00000 0.00000 0.00000 0.00000 2.49770 R11 2.56659 0.00000 0.00000 0.00000 0.00000 2.56659 R12 2.49785 0.00000 0.00000 0.00000 0.00000 2.49785 R13 2.46561 0.00000 0.00000 0.00000 0.00000 2.46561 R14 2.60519 -0.00000 0.00000 0.00000 0.00000 2.60519 R15 2.19787 0.00000 0.00000 0.00000 0.00000 2.19787 R16 2.04441 0.00000 0.00000 0.00000 0.00000 2.04441 R17 2.04293 0.00000 0.00000 -0.00000 -0.00000 2.04293 R18 2.93706 0.00000 0.00000 0.00000 0.00000 2.93706 R19 2.06209 -0.00000 0.00000 -0.00000 -0.00000 2.06209 R20 2.06233 -0.00000 0.00000 -0.00000 -0.00000 2.06233 R21 2.95973 0.00000 0.00000 -0.00000 -0.00000 2.95973 R22 2.88182 0.00000 0.00000 0.00000 0.00000 2.88182 R23 2.89967 0.00000 0.00000 0.00000 0.00000 2.89967 R24 2.84265 0.00000 0.00000 0.00000 0.00000 2.84265 R25 2.06638 -0.00000 0.00000 -0.00000 -0.00000 2.06638 R26 2.06435 0.00000 0.00000 0.00000 0.00000 2.06435 R27 2.06555 -0.00000 0.00000 -0.00000 -0.00000 2.06555 R28 2.06492 0.00000 0.00000 0.00000 0.00000 2.06492 R29 2.59246 -0.00000 0.00000 0.00000 0.00000 2.59246 R30 2.04197 -0.00000 0.00000 -0.00000 -0.00000 2.04197 R31 2.77702 -0.00000 0.00000 -0.00000 -0.00000 2.77702 R32 2.70086 0.00000 0.00000 -0.00000 -0.00000 2.70086 R33 2.65142 -0.00000 0.00000 0.00000 0.00000 2.65142 R34 2.65026 -0.00000 0.00000 -0.00000 -0.00000 2.65026 R35 2.61765 -0.00000 0.00000 -0.00000 -0.00000 2.61765 R36 2.05050 -0.00000 0.00000 -0.00000 -0.00000 2.05050 R37 2.65080 0.00000 0.00000 0.00000 0.00000 2.65080 R38 2.04971 0.00000 0.00000 0.00000 0.00000 2.04971 R39 2.64891 0.00000 0.00000 -0.00000 -0.00000 2.64891 R40 2.61958 0.00000 0.00000 0.00000 0.00000 2.61958 R41 2.04993 0.00000 0.00000 0.00000 0.00000 2.04993 R42 2.04882 -0.00000 0.00000 -0.00000 -0.00000 2.04882 R43 2.63789 0.00000 0.00000 0.00000 0.00000 2.63789 R44 2.63943 0.00000 0.00000 0.00000 0.00000 2.63943 R45 2.62049 0.00000 0.00000 0.00000 0.00000 2.62049 R46 2.04610 0.00000 0.00000 0.00000 0.00000 2.04610 R47 2.61997 -0.00000 0.00000 -0.00000 -0.00000 2.61997 R48 2.62934 -0.00000 0.00000 0.00000 0.00000 2.62934 R49 2.04877 -0.00000 0.00000 0.00000 0.00000 2.04877 R50 2.61846 -0.00000 0.00000 -0.00000 -0.00000 2.61846 R51 2.04931 -0.00000 0.00000 -0.00000 -0.00000 2.04931 A1 1.56409 -0.00000 0.00000 0.00000 0.00000 1.56409 A2 1.85758 -0.00000 0.00000 -0.00000 -0.00000 1.85758 A3 1.91338 0.00000 0.00000 0.00000 0.00000 1.91338 A4 2.11061 -0.00000 0.00000 -0.00000 -0.00000 2.11061 A5 2.25878 -0.00000 0.00000 -0.00000 -0.00000 2.25878 A6 1.78733 -0.00000 0.00000 -0.00000 -0.00000 1.78733 A7 1.78476 -0.00000 0.00000 0.00000 0.00000 1.78476 A8 1.96107 -0.00000 0.00000 -0.00000 -0.00000 1.96107 A9 2.01072 0.00000 0.00000 0.00000 0.00000 2.01072 A10 2.12132 -0.00000 0.00000 -0.00000 -0.00000 2.12132 A11 2.15113 -0.00000 0.00000 0.00000 0.00000 2.15113 A12 1.92858 -0.00000 0.00000 -0.00000 -0.00000 1.92858 A13 2.14607 0.00000 0.00000 0.00000 0.00000 2.14607 A14 2.20848 0.00000 0.00000 0.00000 0.00000 2.20848 A15 1.96939 -0.00000 0.00000 -0.00000 -0.00000 1.96939 A16 1.89858 0.00000 0.00000 0.00000 0.00000 1.89858 A17 1.85784 0.00000 0.00000 -0.00000 -0.00000 1.85784 A18 1.92835 0.00000 0.00000 0.00000 0.00000 1.92835 A19 1.91199 0.00000 0.00000 -0.00000 -0.00000 1.91199 A20 1.89515 -0.00000 0.00000 -0.00000 -0.00000 1.89515 A21 1.91794 -0.00000 0.00000 -0.00000 -0.00000 1.91794 A22 1.92584 -0.00000 0.00000 0.00000 0.00000 1.92584 A23 1.87165 0.00000 0.00000 0.00000 0.00000 1.87165 A24 1.90699 0.00000 0.00000 0.00000 0.00000 1.90699 A25 1.91502 0.00000 0.00000 0.00000 0.00000 1.91502 A26 1.92623 -0.00000 0.00000 -0.00000 -0.00000 1.92623 A27 1.94689 -0.00000 0.00000 -0.00000 -0.00000 1.94689 A28 1.92833 0.00000 0.00000 0.00000 0.00000 1.92833 A29 1.88421 0.00000 0.00000 -0.00000 -0.00000 1.88421 A30 1.91082 -0.00000 0.00000 -0.00000 -0.00000 1.91082 A31 1.90224 0.00000 0.00000 0.00000 0.00000 1.90224 A32 1.89015 -0.00000 0.00000 -0.00000 -0.00000 1.89015 A33 1.92431 -0.00000 0.00000 -0.00000 -0.00000 1.92431 A34 1.92629 0.00000 0.00000 0.00000 0.00000 1.92629 A35 1.93095 0.00000 0.00000 0.00000 0.00000 1.93096 A36 1.89643 0.00000 0.00000 -0.00000 -0.00000 1.89643 A37 1.89567 0.00000 0.00000 -0.00000 -0.00000 1.89567 A38 1.88930 -0.00000 0.00000 -0.00000 -0.00000 1.88930 A39 1.98177 0.00000 0.00000 -0.00000 -0.00000 1.98177 A40 2.14274 0.00000 0.00000 -0.00000 -0.00000 2.14274 A41 2.15838 -0.00000 0.00000 0.00000 0.00000 2.15838 A42 1.92822 0.00000 0.00000 0.00000 0.00000 1.92822 A43 2.10590 -0.00000 0.00000 -0.00000 -0.00000 2.10590 A44 2.24879 0.00000 0.00000 0.00000 0.00000 2.24879 A45 1.98955 0.00000 0.00000 -0.00000 -0.00000 1.98955 A46 2.08860 -0.00000 0.00000 -0.00000 -0.00000 2.08860 A47 2.20493 -0.00000 0.00000 0.00000 0.00000 2.20493 A48 2.11548 -0.00000 0.00000 -0.00000 -0.00000 2.11548 A49 2.09345 0.00000 0.00000 0.00000 0.00000 2.09345 A50 2.07426 0.00000 0.00000 -0.00000 -0.00000 2.07426 A51 2.10897 0.00000 0.00000 0.00000 0.00000 2.10897 A52 2.09847 0.00000 0.00000 0.00000 0.00000 2.09847 A53 2.07560 -0.00000 0.00000 -0.00000 -0.00000 2.07560 A54 2.09063 -0.00000 0.00000 0.00000 0.00000 2.09063 A55 2.09951 0.00000 0.00000 -0.00000 -0.00000 2.09951 A56 2.09301 0.00000 0.00000 0.00000 0.00000 2.09301 A57 2.09417 0.00000 0.00000 0.00000 0.00000 2.09417 A58 2.09597 0.00000 0.00000 0.00000 0.00000 2.09597 A59 2.09304 -0.00000 0.00000 -0.00000 -0.00000 2.09304 A60 2.09057 -0.00000 0.00000 0.00000 0.00000 2.09057 A61 2.09303 -0.00000 0.00000 0.00000 0.00000 2.09303 A62 2.09958 0.00000 0.00000 -0.00000 -0.00000 2.09958 A63 2.10886 0.00000 0.00000 0.00000 0.00000 2.10886 A64 2.08274 0.00000 0.00000 0.00000 0.00000 2.08274 A65 2.09156 -0.00000 0.00000 -0.00000 -0.00000 2.09156 A66 2.09976 -0.00000 0.00000 -0.00000 -0.00000 2.09976 A67 2.14152 0.00000 0.00000 0.00000 0.00000 2.14152 A68 2.04182 -0.00000 0.00000 -0.00000 -0.00000 2.04182 A69 2.09510 0.00000 0.00000 0.00000 0.00000 2.09510 A70 2.08655 -0.00000 0.00000 -0.00000 -0.00000 2.08655 A71 2.10154 0.00000 0.00000 0.00000 0.00000 2.10154 A72 2.07013 -0.00000 0.00000 -0.00000 -0.00000 2.07013 A73 2.07623 0.00000 0.00000 0.00000 0.00000 2.07623 A74 2.13682 -0.00000 0.00000 -0.00000 -0.00000 2.13682 A75 2.06226 0.00000 0.00000 0.00000 0.00000 2.06226 A76 2.10090 -0.00000 0.00000 -0.00000 -0.00000 2.10090 A77 2.12003 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3.14111 0.00000 0.00000 0.00000 0.00000 3.14111 D30 0.92107 -0.00000 0.00000 -0.00000 -0.00000 0.92107 D31 3.03642 -0.00000 0.00000 -0.00000 -0.00000 3.03642 D32 -1.13276 -0.00000 0.00000 -0.00000 -0.00000 -1.13276 D33 3.05077 0.00000 0.00000 -0.00000 -0.00000 3.05077 D34 -1.11706 -0.00000 0.00000 0.00000 0.00000 -1.11706 D35 0.99694 0.00000 0.00000 0.00000 0.00000 0.99694 D36 -1.14529 0.00000 0.00000 -0.00000 -0.00000 -1.14529 D37 0.97006 0.00000 0.00000 -0.00000 -0.00000 0.97006 D38 3.08406 0.00000 0.00000 -0.00000 -0.00000 3.08406 D39 -1.05488 0.00000 0.00000 -0.00000 -0.00000 -1.05489 D40 1.07487 -0.00000 0.00000 -0.00000 -0.00000 1.07487 D41 3.13880 0.00000 0.00000 -0.00000 -0.00000 3.13880 D42 3.11775 0.00000 0.00000 -0.00000 -0.00000 3.11775 D43 -1.03568 -0.00000 0.00000 -0.00000 -0.00000 -1.03568 D44 1.02825 0.00000 0.00000 -0.00000 -0.00000 1.02825 D45 1.01057 -0.00000 0.00000 -0.00000 -0.00000 1.01057 D46 3.14033 -0.00000 0.00000 -0.00000 -0.00000 3.14033 D47 -1.07893 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0.00001 0.00001 -1.77058 D66 1.34287 0.00000 0.00000 0.00001 0.00001 1.34288 D67 0.30147 0.00000 0.00000 0.00001 0.00001 0.30148 D68 -2.86826 0.00000 0.00000 0.00001 0.00001 -2.86825 D69 -0.01286 -0.00000 0.00000 -0.00000 -0.00000 -0.01286 D70 -3.13910 -0.00000 0.00000 -0.00000 -0.00000 -3.13910 D71 3.10336 -0.00000 0.00000 0.00000 0.00000 3.10336 D72 -0.02288 0.00000 0.00000 0.00000 0.00000 -0.02288 D73 2.86910 0.00000 0.00000 0.00003 0.00003 2.86913 D74 -0.27394 0.00000 0.00000 0.00003 0.00003 -0.27391 D75 -0.28864 0.00000 0.00000 0.00003 0.00003 -0.28861 D76 2.85151 0.00000 0.00000 0.00003 0.00003 2.85154 D77 3.12972 0.00000 0.00000 0.00000 0.00000 3.12972 D78 -0.03088 0.00000 0.00000 0.00000 0.00000 -0.03088 D79 -0.01044 -0.00000 0.00000 0.00000 0.00000 -0.01044 D80 3.11214 0.00000 0.00000 0.00000 0.00000 3.11215 D81 -3.13286 -0.00000 0.00000 -0.00000 -0.00000 -3.13286 D82 0.00039 0.00000 0.00000 -0.00000 -0.00000 0.00039 D83 0.00732 -0.00000 0.00000 -0.00000 -0.00000 0.00732 D84 3.14057 0.00000 0.00000 -0.00000 -0.00000 3.14057 D85 0.00632 0.00000 0.00000 -0.00000 -0.00000 0.00632 D86 3.13841 0.00000 0.00000 0.00000 0.00000 3.13841 D87 -3.11651 -0.00000 0.00000 -0.00000 -0.00000 -3.11651 D88 0.01558 -0.00000 0.00000 -0.00000 -0.00000 0.01558 D89 3.13927 -0.00000 0.00000 -0.00000 -0.00000 3.13927 D90 0.00104 -0.00000 0.00000 -0.00000 -0.00000 0.00104 D91 0.00714 -0.00000 0.00000 -0.00000 -0.00000 0.00714 D92 -3.13109 -0.00000 0.00000 -0.00000 -0.00000 -3.13109 D93 3.14085 -0.00000 0.00000 0.00000 0.00000 3.14085 D94 0.00279 -0.00000 0.00000 -0.00000 -0.00000 0.00279 D95 -0.00411 -0.00000 0.00000 0.00000 0.00000 -0.00411 D96 3.14101 -0.00000 0.00000 0.00000 0.00000 3.14101 D97 -0.00013 0.00000 0.00000 0.00000 0.00000 -0.00013 D98 -3.13335 -0.00000 0.00000 0.00000 0.00000 -3.13335 D99 3.13792 0.00000 0.00000 0.00000 0.00000 3.13792 D100 0.00470 -0.00000 0.00000 0.00000 0.00000 0.00470 D101 -3.12829 -0.00000 0.00000 0.00000 0.00000 -3.12829 D102 0.01275 -0.00000 0.00000 0.00000 0.00000 0.01275 D103 0.00008 0.00000 0.00000 0.00000 0.00000 0.00008 D104 3.14111 0.00000 0.00000 0.00000 0.00000 3.14111 D105 -0.01083 0.00000 0.00000 -0.00000 -0.00000 -0.01083 D106 3.12856 -0.00000 0.00000 -0.00000 -0.00000 3.12856 D107 -3.13885 -0.00000 0.00000 -0.00000 -0.00000 -3.13886 D108 0.00054 -0.00000 0.00000 -0.00000 -0.00000 0.00054 D109 3.14109 0.00000 0.00000 -0.00000 -0.00000 3.14109 D110 -0.00063 0.00000 0.00000 0.00000 0.00000 -0.00063 D111 0.00006 -0.00000 0.00000 0.00000 0.00000 0.00006 D112 3.14153 0.00000 0.00000 0.00000 0.00000 3.14153 D113 -3.14116 -0.00000 0.00000 -0.00000 -0.00000 -3.14116 D114 0.00016 -0.00000 0.00000 -0.00000 -0.00000 0.00016 D115 0.00055 -0.00000 0.00000 -0.00000 -0.00000 0.00055 D116 -3.14131 -0.00000 0.00000 -0.00000 -0.00000 -3.14131 D117 0.00006 0.00000 0.00000 0.00000 0.00000 0.00006 D118 -3.14080 0.00000 0.00000 0.00000 0.00000 -3.14080 D119 -3.14126 -0.00000 0.00000 0.00000 0.00000 -3.14126 D120 0.00106 -0.00000 0.00000 0.00000 0.00000 0.00106 D121 3.13882 -0.00000 0.00000 -0.00000 -0.00000 3.13882 D122 -0.00061 0.00000 0.00000 0.00000 0.00000 -0.00061 D123 -0.00349 -0.00000 0.00000 0.00000 0.00000 -0.00349 D124 3.14026 0.00000 0.00000 0.00000 0.00000 3.14026 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000128 0.000006 NO RMS Displacement 0.000020 0.000004 NO Predicted change in Energy=-7.838359D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965005 7.977807 6.696179 2 9 0 -2.000555 10.814034 2.790446 3 9 0 2.384591 9.355875 -0.047432 4 8 0 1.084286 8.430108 4.473324 5 7 0 1.112234 11.209731 5.093615 6 7 0 2.117110 10.937277 5.953588 7 7 0 2.694600 12.634670 4.573020 8 7 0 -0.488044 7.380429 6.491699 9 7 0 3.764724 4.202467 11.976112 10 6 0 3.038855 11.816498 5.601000 11 6 0 1.474419 12.219245 4.280177 12 6 0 -0.110568 10.438700 5.111383 13 6 0 -0.053998 9.196426 4.179093 14 6 0 -1.351652 8.342117 4.377332 15 6 0 -1.365906 7.116378 3.454369 16 6 0 -1.473552 7.894171 5.808172 17 6 0 -2.183210 7.277921 8.052647 18 6 0 -0.863215 7.031636 7.771603 19 6 0 2.980868 4.684904 11.265098 20 6 0 0.124511 6.436284 8.682369 21 6 0 -0.109843 6.366562 10.063973 22 6 0 0.820460 5.791102 10.913779 23 6 0 2.016712 5.277021 10.391876 24 6 0 2.266428 5.348591 9.014411 25 6 0 1.326446 5.923437 8.173222 26 6 0 0.067773 9.647529 2.727445 27 6 0 1.184456 9.289982 1.969984 28 6 0 1.297012 9.716448 0.655298 29 6 0 0.330565 10.498859 0.042113 30 6 0 -0.788111 10.862855 0.785097 31 6 0 -0.898400 10.436319 2.098821 32 1 0 3.991815 11.872389 6.110072 33 1 0 0.826380 12.616672 3.511536 34 1 0 0.907646 7.989446 5.327673 35 1 0 -2.211411 8.975229 4.141367 36 1 0 -2.733404 7.070025 8.959113 37 1 0 -1.019836 6.780954 10.485378 38 1 0 0.631567 5.744515 11.980851 39 1 0 3.191766 4.951526 8.610887 40 1 0 1.515263 5.972358 7.106721 41 1 0 1.959306 8.679500 2.416376 42 1 0 0.452553 10.813419 -0.988216 43 1 0 -1.576569 11.472911 0.358252 44 1 0 -0.940311 11.089424 4.830620 45 1 0 -0.256496 10.114574 6.143207 46 1 0 -0.483924 6.497376 3.634077 47 1 0 -2.259251 6.513441 3.636410 48 1 0 -1.368445 7.423868 2.405820 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.922306 0.000000 3 F 8.717428 5.423033 0.000000 4 O 4.641381 4.246343 4.794275 0.000000 5 N 5.444026 3.892379 5.611242 2.848130 0.000000 6 N 5.927714 5.193825 6.211653 3.089305 1.350393 7 N 7.630550 5.341981 5.674079 4.503486 2.192111 8 N 2.556170 5.270351 7.410443 2.765481 4.379393 9 N 9.349873 12.701485 13.154011 9.019397 10.173801 10 C 7.209805 5.856603 6.195766 4.069353 2.082660 11 C 6.598132 4.033529 5.268349 3.814062 1.346097 12 C 4.088445 3.016567 5.831956 2.422651 1.445700 13 C 4.036671 2.886881 4.882178 1.403391 2.499969 14 C 2.848277 3.008265 5.879265 2.439416 3.847987 15 C 3.715981 3.810018 5.598588 2.961013 5.058047 16 C 1.737810 4.232021 7.163096 2.934550 4.264952 17 C 1.714949 6.342572 9.528588 4.981528 5.922411 18 C 2.543481 6.357043 8.779957 4.077638 5.341394 19 C 8.189727 11.584495 12.253442 7.984470 9.173459 20 C 3.983259 7.641685 9.478471 4.755267 6.053144 21 C 4.700010 8.732640 10.835069 6.077790 7.046575 22 C 6.074502 9.958741 11.631951 6.965158 7.957449 23 C 6.765347 10.226372 11.213899 6.770571 8.005417 24 C 6.297211 9.317508 9.909051 5.613793 7.145472 25 C 4.981831 7.997572 8.971091 4.475633 6.121664 26 C 5.266552 2.375434 3.626658 2.358708 3.021611 27 C 6.424698 3.624940 2.348326 2.648797 3.667113 28 C 7.594728 4.078909 1.344125 4.034506 4.686437 29 C 7.841752 3.617567 2.352329 4.948075 5.160815 30 C 6.928438 2.343892 3.609727 4.798661 4.721754 31 C 5.608105 1.354903 4.068389 3.687030 3.689119 32 H 7.994287 6.931705 6.843309 4.793951 3.124786 33 H 6.784955 3.429437 5.072186 4.303355 2.136391 34 H 4.107355 4.782620 5.739360 0.977393 3.235255 35 H 2.844261 2.291430 6.230102 3.356929 4.116599 36 H 2.449199 7.253077 10.608338 6.045402 6.846033 37 H 4.424270 8.742970 11.364877 6.579653 7.295951 38 H 6.771313 10.820888 12.680482 7.986259 8.805319 39 H 7.122522 9.757394 9.747632 5.801848 7.474008 40 H 4.925765 7.377874 7.961522 3.627817 5.625398 41 H 6.561854 4.514052 2.590116 2.249198 3.779842 42 H 8.875265 4.505112 2.596590 5.992302 6.130327 43 H 7.369723 2.555279 4.509679 5.768242 5.451842 44 H 4.154739 2.315657 6.152687 3.361341 2.072819 45 H 3.493934 3.843435 6.773107 2.724635 2.043143 46 H 4.209977 4.652464 5.472925 2.626608 5.185003 47 H 3.464772 4.390636 6.573842 3.943765 5.962005 48 H 4.611185 3.469975 4.882252 3.361991 5.264101 6 7 8 9 10 6 N 0.000000 7 N 2.262876 0.000000 8 N 4.441572 6.435651 0.000000 9 N 9.183849 11.271778 7.633104 0.000000 10 C 1.321727 1.358182 5.736817 9.957028 0.000000 11 C 2.203814 1.321808 5.670646 11.346437 2.086681 12 C 2.433194 3.602927 3.376504 10.051517 3.472307 13 C 3.300471 4.419445 2.972269 10.015776 4.295618 14 C 4.609962 5.902242 2.478146 10.052635 5.731077 15 C 5.742540 6.941947 3.172655 10.365054 6.789777 16 C 4.708979 6.432061 1.304747 8.894476 5.982422 17 C 6.024092 8.037138 2.306654 7.760793 7.340246 18 C 5.238467 7.367697 1.378609 6.862937 6.544659 19 C 8.249265 10.395414 6.487260 1.163064 9.107414 20 C 5.628111 7.868424 2.462858 5.393499 6.850908 21 C 6.538044 8.792306 3.732574 4.832375 7.715843 22 C 7.264153 9.515884 4.877801 3.510128 8.333805 23 C 7.193537 9.404978 5.090139 2.592299 8.170803 24 C 6.373723 8.543783 4.252007 3.511433 7.354035 25 C 5.539902 7.737826 2.871014 4.834140 6.654085 26 C 4.033761 4.385131 4.429253 11.351387 4.667876 27 C 4.410502 4.499251 5.185514 11.517951 4.796494 28 C 5.498623 5.081123 6.535058 12.831773 5.648379 29 C 6.191081 5.538904 7.210539 13.923301 6.322359 30 C 5.929515 5.442147 6.691983 13.795937 6.224791 31 C 4.919704 4.885085 5.366957 12.576427 5.447212 32 H 2.100819 2.150900 6.355508 9.658658 1.081856 33 H 3.232641 2.148794 6.166629 12.291531 3.146614 34 H 3.247196 5.033966 1.916718 8.167365 4.388974 35 H 5.086243 6.135697 3.322264 10.948821 6.145619 36 H 6.893206 8.925598 3.350541 7.716919 8.192978 37 H 6.903084 9.111476 4.073284 5.635858 8.104741 38 H 8.093177 10.325033 5.836140 3.492078 9.130526 39 H 6.636667 8.693805 4.891987 3.494869 7.497376 40 H 5.132480 7.224740 2.524709 5.648324 6.224347 41 H 4.199325 4.564552 4.928019 10.709431 4.598696 42 H 7.139660 6.266664 8.283675 14.924777 7.149328 43 H 6.725916 6.112023 7.453352 14.709297 6.993325 44 H 3.260678 3.958120 4.089055 10.982968 4.117751 45 H 2.519285 4.186327 2.765974 9.227459 3.748315 46 H 5.644309 6.975027 2.990953 9.638836 6.676212 47 H 6.640194 7.930153 3.470089 10.544169 7.749320 48 H 6.089318 6.953959 4.179880 11.327724 6.994903 11 12 13 14 15 11 C 0.000000 12 C 2.524565 0.000000 13 C 3.388763 1.554224 0.000000 14 C 4.798775 2.544560 1.566221 0.000000 15 C 5.898191 3.919106 2.563772 1.534438 0.000000 16 C 5.452666 2.969489 2.522874 1.504267 2.481318 17 C 7.212937 4.789301 4.818571 3.915603 4.673141 18 C 6.675768 4.387634 4.271683 3.671104 4.347228 19 C 10.383872 8.973926 8.931724 8.921169 9.263584 20 C 7.392170 5.369035 5.284860 4.934025 5.478673 21 C 8.379504 6.411744 6.530165 6.146771 6.769549 22 C 9.260311 7.492315 7.597164 7.345127 7.885389 23 C 9.265064 7.684520 7.632054 7.544231 7.934377 24 C 8.381296 6.840537 6.600796 6.599561 6.872626 25 C 7.403708 5.641584 5.345199 5.237461 5.562324 26 C 3.317130 2.518118 1.524994 2.537912 2.998430 27 C 3.741878 3.586785 2.534302 3.622929 3.665010 28 C 4.408538 4.728596 3.809564 4.770507 4.656854 29 C 4.714797 5.088783 4.354173 5.125964 5.095359 30 C 4.378861 4.399514 3.851638 4.424460 4.636264 31 C 3.683396 3.113875 2.564738 3.127736 3.616363 32 H 3.131471 4.458967 5.220926 6.634595 7.640522 33 H 1.081069 2.860235 3.594271 4.874961 5.921369 34 H 4.394278 2.661276 1.923745 2.476277 3.072548 35 H 4.912052 2.737923 2.169051 1.093480 2.154571 36 H 8.130970 5.747370 5.877872 4.951785 5.672249 37 H 8.619793 6.563969 6.821772 6.313126 7.047508 38 H 10.096183 8.353186 8.558803 8.276122 8.864130 39 H 8.632733 7.298015 6.942259 7.075433 7.214475 40 H 6.856720 5.154891 4.629060 4.613515 4.790573 41 H 4.029722 3.826516 2.725395 3.862851 3.818091 42 H 5.547659 6.136989 5.438046 6.176698 6.058999 43 H 5.024643 5.080453 4.701003 5.099555 5.348803 44 H 2.722205 1.091211 2.189402 2.814671 4.226144 45 H 3.300998 1.091336 2.177555 2.731170 4.177299 46 H 6.082132 4.225620 2.786888 2.169895 1.092406 47 H 6.849155 4.711693 3.515118 2.171810 1.093040 48 H 5.881388 4.241643 2.830941 2.174930 1.092708 16 17 18 19 20 16 C 0.000000 17 C 2.433321 0.000000 18 C 2.229695 1.371871 0.000000 19 C 7.740755 6.611450 5.699880 0.000000 20 C 3.597256 2.535839 1.469537 4.230437 0.000000 21 C 4.722832 3.029003 2.502969 3.717952 1.403073 22 C 5.979349 4.406670 3.774514 2.452440 2.424829 23 C 6.327856 5.207201 4.270654 1.429236 2.801202 24 C 5.545033 4.944349 3.764555 2.452855 2.425106 25 C 4.161399 3.763888 2.486768 3.718974 1.402459 26 C 3.865336 6.248180 5.757879 10.295887 6.765829 27 C 4.872882 7.237980 6.553767 10.527724 7.370427 28 C 6.127709 8.531068 7.906743 11.862531 8.750320 29 C 6.579260 8.992339 8.555218 12.914393 9.549921 30 C 5.874878 8.222855 7.968384 12.735882 9.099138 31 C 4.533497 6.861068 6.616159 11.495569 7.771083 32 H 6.766653 7.938114 7.054423 8.902597 7.150104 33 H 5.732908 7.627685 7.224647 11.299224 8.088716 34 H 2.431061 4.181524 3.166408 7.104313 3.778835 35 H 2.119283 4.263773 4.332874 9.803784 5.702936 36 H 3.492116 1.080562 2.215685 6.607516 2.940389 37 H 4.829220 2.742005 2.729825 4.583341 2.163138 38 H 6.866914 5.070018 4.648529 2.674751 3.408171 39 H 6.187048 5.883377 4.634019 2.675892 3.408471 40 H 3.783200 4.034597 2.687246 4.593216 2.152228 41 H 4.889328 7.133892 6.273797 9.762185 6.903706 42 H 7.643479 10.059036 9.631592 13.931790 10.620129 43 H 6.520706 8.784627 8.671307 13.631087 9.876852 44 H 3.383725 5.143327 5.012082 9.889187 6.133639 45 H 2.554146 3.924894 3.538967 8.136068 4.485792 46 H 2.767144 4.797977 4.189083 8.574515 5.085192 47 H 2.690779 4.482563 4.395141 9.433942 5.581217 48 H 3.436310 5.707171 5.403770 10.242326 6.526814 21 22 23 24 25 21 C 0.000000 22 C 1.385203 0.000000 23 C 2.411816 1.402741 0.000000 24 C 2.790073 2.427806 1.401745 0.000000 25 C 2.415414 2.790016 2.411793 1.386223 0.000000 26 C 8.038715 9.080454 9.035663 7.927225 6.716369 27 C 8.702543 9.610730 9.366150 8.144273 7.059317 28 C 10.085838 10.994175 10.725084 9.481176 8.420628 29 C 10.849309 11.857322 11.714447 10.524968 9.383027 30 C 10.333162 11.441171 11.461185 10.366239 9.135294 31 C 8.979331 10.111182 10.192693 9.150218 7.887610 32 H 7.922818 8.373478 8.107635 7.346569 6.837456 33 H 9.103561 10.068845 10.130470 9.229321 8.171950 34 H 5.108970 6.003741 5.850934 4.734178 3.541318 35 H 6.804337 8.074434 8.403727 7.546529 6.171363 36 H 2.932345 4.252800 5.275535 5.288167 4.291231 37 H 1.085076 2.133078 3.389864 3.874911 3.403885 38 H 2.147336 1.084662 2.159171 3.410175 3.874649 39 H 3.874843 3.410468 2.158384 1.084778 2.148391 40 H 3.397309 3.874184 3.395171 2.143039 1.084191 41 H 8.253290 9.046860 8.671145 7.397523 6.413866 42 H 11.926513 12.923487 12.751658 11.541535 10.421496 43 H 11.064678 12.224887 12.327786 11.278519 10.014884 44 H 7.098104 8.256958 8.570623 7.793872 6.557331 45 H 5.426003 6.527680 6.827926 6.109300 4.918567 46 H 6.442097 7.429287 7.308234 6.150783 4.920435 47 H 6.779019 7.935143 8.090050 7.124713 5.812744 48 H 7.832579 8.935469 8.935621 7.822567 6.540387 26 27 28 29 30 26 C 0.000000 27 C 1.395911 0.000000 28 C 2.410304 1.386701 0.000000 29 C 2.829280 2.430473 1.386428 0.000000 30 C 2.445868 2.787276 2.383030 1.391386 0.000000 31 C 1.396727 2.380961 2.724299 2.396730 1.385629 32 H 5.638286 5.629424 6.454812 7.218827 7.226494 33 H 3.163240 3.683946 4.097668 4.094857 3.621592 34 H 3.196218 3.611384 4.996521 5.879398 5.636228 35 H 2.765112 4.043005 5.001111 5.058357 4.105297 36 H 7.302315 8.314190 9.602143 10.032831 9.218691 37 H 8.341803 9.146915 10.517384 11.167281 10.526683 38 H 10.058673 10.634542 12.020283 12.854098 12.391844 39 H 8.150256 8.182487 9.464987 10.601097 10.584245 40 H 5.897471 6.123898 7.462352 8.473570 8.317777 41 H 2.147496 1.082750 2.148322 3.405875 3.869937 42 H 3.913246 3.406977 2.148860 1.084163 2.164793 43 H 3.413056 3.871190 3.380956 2.164689 1.084449 44 H 2.742014 3.991975 4.931936 4.989358 4.054720 45 H 3.462761 4.491335 5.717433 6.141308 5.436165 46 H 3.324127 3.653950 4.733633 5.438517 5.221745 47 H 4.007963 4.727079 5.638554 5.959000 5.404779 48 H 2.666615 3.192121 3.927456 4.234302 3.845798 31 32 33 34 35 31 C 0.000000 32 H 6.485880 0.000000 33 H 3.118424 4.162490 0.000000 34 H 4.435592 5.020109 4.971537 0.000000 35 H 2.833863 7.123858 4.783823 3.479599 0.000000 36 H 7.858930 8.741184 8.550640 5.223977 5.207010 37 H 9.149359 8.377508 9.278932 5.637158 6.817710 38 H 11.045738 9.127329 10.908427 7.027141 8.943017 39 H 9.445603 7.402195 9.505414 5.022516 8.084623 40 H 7.129640 6.475876 7.585961 2.757327 5.630156 41 H 3.369531 5.288574 4.240780 3.171406 4.523045 42 H 3.390734 8.002093 4.862020 6.933426 6.065334 43 H 2.136356 8.015604 4.126203 6.557514 4.577488 44 H 2.809098 5.155181 2.682101 3.643058 2.561364 45 H 4.107630 4.597733 3.789301 2.556657 3.021120 46 H 4.247832 7.419808 6.259208 2.651604 3.062893 47 H 4.427761 8.597276 6.840040 3.881777 2.513498 48 H 3.064319 7.889436 5.745004 3.746691 2.475770 36 37 38 39 40 36 H 0.000000 37 H 2.312869 0.000000 38 H 4.712844 2.457189 0.000000 39 H 6.302138 4.959649 4.305822 0.000000 40 H 4.763129 4.300683 4.958828 2.472909 0.000000 41 H 8.210928 8.808436 10.092383 7.334080 5.433703 42 H 11.095615 12.250390 13.925607 11.576177 9.491745 43 H 9.731314 11.175110 13.144397 11.548657 9.238903 44 H 6.034501 7.109537 9.064472 8.308928 6.115132 45 H 4.830495 5.527220 7.346030 6.681095 4.607108 46 H 5.808967 6.878076 8.454569 6.377224 4.041243 47 H 5.372688 6.965348 8.864410 7.543116 5.155849 48 H 6.703280 8.112590 9.924792 8.087699 5.702729 41 42 43 44 45 41 H 0.000000 42 H 4.291290 0.000000 43 H 4.953930 2.522943 0.000000 44 H 4.477062 5.989583 4.533648 0.000000 45 H 4.567109 7.200579 6.087148 1.772236 0.000000 46 H 3.494830 6.393029 6.056472 4.767275 4.408127 47 H 4.896583 6.872471 5.984038 4.909722 4.823197 48 H 3.556776 5.130748 4.542091 4.415796 4.737551 46 47 48 46 H 0.000000 47 H 1.775401 0.000000 48 H 1.774650 1.771091 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2295883 0.0722157 0.0655256 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2351250601 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-53453.chk" B after Tr= -0.000015 -0.000006 0.000009 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40649283. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 209. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 3149 1661. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 209. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2797 367. Error on total polarization charges = 0.00935 SCF Done: E(RAPF) = -1794.20712089 A.U. after 3 cycles NFock= 3 Conv=0.80D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000099 0.000000266 -0.000000068 2 9 0.000000270 0.000000793 0.000000483 3 9 0.000000001 0.000000693 0.000000067 4 8 -0.000000013 0.000000043 -0.000000045 5 7 0.000000294 0.000000046 0.000000434 6 7 0.000000426 -0.000000369 0.000000275 7 7 0.000000584 -0.000000139 0.000000705 8 7 -0.000000265 0.000000011 -0.000000257 9 7 -0.000000441 -0.000001652 -0.000000863 10 6 0.000000505 -0.000000388 0.000000593 11 6 0.000000519 -0.000000051 0.000000656 12 6 0.000000198 0.000000046 0.000000383 13 6 0.000000018 0.000000392 0.000000051 14 6 -0.000000091 0.000000474 0.000000023 15 6 -0.000000202 0.000000577 -0.000000206 16 6 0.000000116 0.000000151 -0.000000080 17 6 -0.000000164 -0.000000096 -0.000000107 18 6 -0.000000142 -0.000000252 -0.000000284 19 6 -0.000000561 -0.000001320 -0.000000905 20 6 -0.000000205 -0.000000573 -0.000000293 21 6 -0.000000170 -0.000000753 -0.000000307 22 6 -0.000000035 -0.000001133 -0.000000559 23 6 -0.000000336 -0.000001124 -0.000000581 24 6 -0.000000377 -0.000000934 -0.000000452 25 6 -0.000000204 -0.000000698 -0.000000489 26 6 0.000000074 0.000000519 0.000000224 27 6 -0.000000023 0.000000536 0.000000130 28 6 0.000000036 0.000000690 0.000000294 29 6 0.000000133 0.000000983 0.000000310 30 6 0.000000213 0.000001003 0.000000411 31 6 0.000000232 0.000000735 0.000000492 32 1 0.000000483 -0.000000616 0.000000492 33 1 0.000000522 0.000000277 0.000000710 34 1 -0.000000065 -0.000000076 -0.000000086 35 1 0.000000006 0.000000578 0.000000140 36 1 -0.000000088 -0.000000204 -0.000000149 37 1 -0.000000131 -0.000000668 -0.000000282 38 1 -0.000000223 -0.000001186 -0.000000538 39 1 -0.000000466 -0.000000972 -0.000000717 40 1 -0.000000348 -0.000000459 -0.000000518 41 1 -0.000000050 0.000000321 -0.000000042 42 1 0.000000154 0.000001138 0.000000399 43 1 0.000000272 0.000001189 0.000000578 44 1 0.000000349 0.000000306 0.000000444 45 1 0.000000237 -0.000000044 0.000000308 46 1 -0.000000363 0.000000445 -0.000000353 47 1 -0.000000346 0.000000698 -0.000000285 48 1 -0.000000236 0.000000796 -0.000000135 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001652 RMS 0.000000498 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000243 RMS 0.000000042 Search for a local minimum. Step number 128 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 128 DE= 0.00D+00 DEPred=-7.84D-12 R=-0.00D+00 Trust test=-0.00D+00 RLast= 6.05D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 -1 0 0 -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 0 ITU= 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 -1 -1 0 0 -1 -1 0 -1 -1 0 0 -1 0 -1 0 ITU= 0 -1 -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 0 -1 -1 ITU= 0 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 Eigenvalues --- 0.00222 0.00286 0.00302 0.00402 0.00504 Eigenvalues --- 0.00813 0.00948 0.01268 0.01473 0.01637 Eigenvalues --- 0.01795 0.01929 0.02049 0.02068 0.02079 Eigenvalues --- 0.02129 0.02143 0.02154 0.02175 0.02186 Eigenvalues --- 0.02195 0.02202 0.02213 0.02229 0.02234 Eigenvalues --- 0.02255 0.02268 0.02290 0.02305 0.02413 Eigenvalues --- 0.02476 0.02502 0.03123 0.04586 0.04694 Eigenvalues --- 0.04884 0.05088 0.05497 0.05563 0.05582 Eigenvalues --- 0.05801 0.06104 0.06284 0.06627 0.07318 Eigenvalues --- 0.07400 0.08459 0.08638 0.09900 0.12600 Eigenvalues --- 0.15078 0.15507 0.15784 0.15944 0.15959 Eigenvalues --- 0.15994 0.16001 0.16002 0.16011 0.16021 Eigenvalues --- 0.16026 0.16121 0.16191 0.16967 0.18637 Eigenvalues --- 0.19119 0.19349 0.20690 0.21998 0.22062 Eigenvalues --- 0.22355 0.22818 0.23015 0.23409 0.23760 Eigenvalues --- 0.23982 0.24477 0.24678 0.24852 0.24981 Eigenvalues --- 0.25087 0.25173 0.25808 0.26404 0.26583 Eigenvalues --- 0.27226 0.28521 0.29405 0.30088 0.31096 Eigenvalues --- 0.32188 0.33623 0.34445 0.34502 0.34532 Eigenvalues --- 0.34671 0.34741 0.34816 0.34997 0.35354 Eigenvalues --- 0.35415 0.35439 0.35466 0.35496 0.35577 Eigenvalues --- 0.35686 0.35982 0.36126 0.36543 0.37110 Eigenvalues --- 0.39627 0.40892 0.41299 0.42137 0.42340 Eigenvalues --- 0.42872 0.44216 0.45320 0.45568 0.46570 Eigenvalues --- 0.46785 0.46879 0.47225 0.47366 0.47549 Eigenvalues --- 0.47935 0.48504 0.49181 0.51298 0.51475 Eigenvalues --- 0.52637 0.53756 0.54057 0.56218 0.59269 Eigenvalues --- 0.65091 0.67583 1.26679 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 128 127 126 125 124 123 122 121 120 119 RFO step: Lambda=-2.85895178D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.21648123D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002209 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28399 0.00000 0.00000 0.00000 0.00000 3.28399 R2 3.24078 0.00000 0.00000 0.00000 0.00000 3.24078 R3 2.56039 -0.00000 0.00000 0.00000 0.00000 2.56039 R4 2.54003 0.00000 0.00000 0.00000 0.00000 2.54003 R5 2.65202 0.00000 0.00000 0.00000 0.00000 2.65202 R6 1.84701 0.00000 0.00000 0.00000 0.00000 1.84701 R7 2.55187 0.00000 0.00000 0.00000 0.00000 2.55187 R8 2.54376 -0.00000 0.00000 -0.00000 -0.00000 2.54375 R9 2.73198 0.00000 0.00000 0.00000 0.00000 2.73198 R10 2.49770 0.00000 0.00000 -0.00000 -0.00000 2.49770 R11 2.56659 -0.00000 0.00000 0.00000 0.00000 2.56659 R12 2.49785 0.00000 0.00000 0.00000 0.00000 2.49785 R13 2.46561 -0.00000 0.00000 -0.00000 -0.00000 2.46561 R14 2.60519 0.00000 0.00000 -0.00000 -0.00000 2.60519 R15 2.19787 0.00000 0.00000 -0.00000 -0.00000 2.19787 R16 2.04441 -0.00000 0.00000 -0.00000 -0.00000 2.04441 R17 2.04293 0.00000 0.00000 0.00000 0.00000 2.04293 R18 2.93706 -0.00000 0.00000 -0.00000 -0.00000 2.93706 R19 2.06209 0.00000 0.00000 0.00000 0.00000 2.06209 R20 2.06233 0.00000 0.00000 0.00000 0.00000 2.06233 R21 2.95973 -0.00000 0.00000 0.00000 0.00000 2.95973 R22 2.88182 -0.00000 0.00000 -0.00000 -0.00000 2.88182 R23 2.89967 0.00000 0.00000 -0.00000 -0.00000 2.89967 R24 2.84265 -0.00000 0.00000 -0.00000 -0.00000 2.84265 R25 2.06638 0.00000 0.00000 0.00000 0.00000 2.06638 R26 2.06435 -0.00000 0.00000 -0.00000 -0.00000 2.06435 R27 2.06555 0.00000 0.00000 0.00000 0.00000 2.06555 R28 2.06492 -0.00000 0.00000 -0.00000 -0.00000 2.06492 R29 2.59246 0.00000 0.00000 -0.00000 -0.00000 2.59246 R30 2.04197 0.00000 0.00000 0.00000 0.00000 2.04197 R31 2.77702 0.00000 0.00000 0.00000 0.00000 2.77702 R32 2.70086 -0.00000 0.00000 -0.00000 -0.00000 2.70086 R33 2.65142 0.00000 0.00000 -0.00000 -0.00000 2.65142 R34 2.65026 0.00000 0.00000 0.00000 0.00000 2.65026 R35 2.61765 -0.00000 0.00000 0.00000 0.00000 2.61765 R36 2.05050 0.00000 0.00000 0.00000 0.00000 2.05050 R37 2.65080 -0.00000 0.00000 -0.00000 -0.00000 2.65080 R38 2.04971 -0.00000 0.00000 -0.00000 -0.00000 2.04971 R39 2.64891 -0.00000 0.00000 -0.00000 -0.00000 2.64891 R40 2.61958 -0.00000 0.00000 -0.00000 -0.00000 2.61958 R41 2.04993 -0.00000 0.00000 -0.00000 -0.00000 2.04993 R42 2.04882 0.00000 0.00000 0.00000 0.00000 2.04882 R43 2.63789 -0.00000 0.00000 -0.00000 -0.00000 2.63789 R44 2.63943 -0.00000 0.00000 -0.00000 -0.00000 2.63943 R45 2.62049 -0.00000 0.00000 -0.00000 -0.00000 2.62049 R46 2.04610 -0.00000 0.00000 -0.00000 -0.00000 2.04610 R47 2.61997 0.00000 0.00000 0.00000 0.00000 2.61997 R48 2.62934 0.00000 0.00000 -0.00000 -0.00000 2.62934 R49 2.04877 0.00000 0.00000 0.00000 0.00000 2.04877 R50 2.61846 0.00000 0.00000 0.00000 0.00000 2.61846 R51 2.04931 0.00000 0.00000 0.00000 0.00000 2.04931 A1 1.56409 0.00000 0.00000 -0.00000 -0.00000 1.56409 A2 1.85758 0.00000 0.00000 0.00000 0.00000 1.85758 A3 1.91338 -0.00000 0.00000 -0.00000 -0.00000 1.91338 A4 2.11061 0.00000 0.00000 0.00000 0.00000 2.11061 A5 2.25878 0.00000 0.00000 0.00000 0.00000 2.25878 A6 1.78733 0.00000 0.00000 0.00000 0.00000 1.78734 A7 1.78476 0.00000 0.00000 -0.00000 -0.00000 1.78476 A8 1.96107 0.00000 0.00000 -0.00000 -0.00000 1.96107 A9 2.01072 -0.00000 0.00000 -0.00000 -0.00000 2.01072 A10 2.12132 0.00000 0.00000 0.00000 0.00000 2.12132 A11 2.15113 -0.00000 0.00000 -0.00000 -0.00000 2.15113 A12 1.92858 0.00000 0.00000 0.00000 0.00000 1.92858 A13 2.14607 -0.00000 0.00000 -0.00000 -0.00000 2.14607 A14 2.20848 -0.00000 0.00000 -0.00000 -0.00000 2.20848 A15 1.96939 0.00000 0.00000 0.00000 0.00000 1.96939 A16 1.89858 -0.00000 0.00000 -0.00000 -0.00000 1.89858 A17 1.85784 -0.00000 0.00000 0.00000 0.00000 1.85784 A18 1.92835 -0.00000 0.00000 -0.00000 -0.00000 1.92835 A19 1.91199 -0.00000 0.00000 0.00000 0.00000 1.91199 A20 1.89515 0.00000 0.00000 0.00000 0.00000 1.89515 A21 1.91794 0.00000 0.00000 0.00000 0.00000 1.91794 A22 1.92584 0.00000 0.00000 -0.00000 -0.00000 1.92584 A23 1.87165 -0.00000 0.00000 -0.00000 -0.00000 1.87165 A24 1.90699 -0.00000 0.00000 -0.00000 -0.00000 1.90699 A25 1.91502 -0.00000 0.00000 -0.00000 -0.00000 1.91502 A26 1.92623 0.00000 0.00000 0.00000 0.00000 1.92623 A27 1.94689 0.00000 0.00000 0.00000 0.00000 1.94689 A28 1.92833 -0.00000 0.00000 -0.00000 -0.00000 1.92833 A29 1.88421 -0.00000 0.00000 0.00000 0.00000 1.88421 A30 1.91082 0.00000 0.00000 0.00000 0.00000 1.91082 A31 1.90224 -0.00000 0.00000 -0.00000 -0.00000 1.90224 A32 1.89015 0.00000 0.00000 0.00000 0.00000 1.89015 A33 1.92431 0.00000 0.00000 0.00000 0.00000 1.92431 A34 1.92629 -0.00000 0.00000 -0.00000 -0.00000 1.92629 A35 1.93096 -0.00000 0.00000 -0.00000 -0.00000 1.93095 A36 1.89643 -0.00000 0.00000 0.00000 0.00000 1.89643 A37 1.89567 -0.00000 0.00000 0.00000 0.00000 1.89567 A38 1.88930 0.00000 0.00000 0.00000 0.00000 1.88930 A39 1.98177 -0.00000 0.00000 0.00000 0.00000 1.98177 A40 2.14274 -0.00000 0.00000 0.00000 0.00000 2.14274 A41 2.15838 0.00000 0.00000 -0.00000 -0.00000 2.15838 A42 1.92822 -0.00000 0.00000 -0.00000 -0.00000 1.92822 A43 2.10590 0.00000 0.00000 0.00000 0.00000 2.10590 A44 2.24879 -0.00000 0.00000 -0.00000 -0.00000 2.24879 A45 1.98955 -0.00000 0.00000 0.00000 0.00000 1.98955 A46 2.08860 0.00000 0.00000 0.00000 0.00000 2.08860 A47 2.20493 -0.00000 0.00000 -0.00000 -0.00000 2.20493 A48 2.11548 0.00000 0.00000 0.00000 0.00000 2.11548 A49 2.09345 -0.00000 0.00000 -0.00000 -0.00000 2.09345 A50 2.07426 -0.00000 0.00000 0.00000 0.00000 2.07426 A51 2.10897 -0.00000 0.00000 -0.00000 -0.00000 2.10897 A52 2.09847 -0.00000 0.00000 -0.00000 -0.00000 2.09847 A53 2.07560 0.00000 0.00000 0.00000 0.00000 2.07560 A54 2.09063 0.00000 0.00000 -0.00000 -0.00000 2.09063 A55 2.09951 -0.00000 0.00000 -0.00000 -0.00000 2.09951 A56 2.09301 0.00000 0.00000 0.00000 0.00000 2.09301 A57 2.09417 -0.00000 0.00000 -0.00000 -0.00000 2.09417 A58 2.09597 -0.00000 0.00000 -0.00000 -0.00000 2.09597 A59 2.09304 0.00000 0.00000 0.00000 0.00000 2.09304 A60 2.09057 0.00000 0.00000 -0.00000 -0.00000 2.09057 A61 2.09303 0.00000 0.00000 0.00000 0.00000 2.09303 A62 2.09958 -0.00000 0.00000 0.00000 0.00000 2.09958 A63 2.10886 -0.00000 0.00000 -0.00000 -0.00000 2.10886 A64 2.08274 -0.00000 0.00000 -0.00000 -0.00000 2.08274 A65 2.09156 0.00000 0.00000 0.00000 0.00000 2.09156 A66 2.09976 0.00000 0.00000 0.00000 0.00000 2.09976 A67 2.14152 -0.00000 0.00000 -0.00000 -0.00000 2.14152 A68 2.04182 0.00000 0.00000 0.00000 0.00000 2.04182 A69 2.09510 -0.00000 0.00000 -0.00000 -0.00000 2.09510 A70 2.08655 0.00000 0.00000 0.00000 0.00000 2.08655 A71 2.10154 -0.00000 0.00000 -0.00000 -0.00000 2.10154 A72 2.07013 0.00000 0.00000 0.00000 0.00000 2.07013 A73 2.07623 -0.00000 0.00000 -0.00000 -0.00000 2.07623 A74 2.13682 0.00000 0.00000 0.00000 0.00000 2.13682 A75 2.06226 -0.00000 0.00000 -0.00000 -0.00000 2.06226 A76 2.10090 0.00000 0.00000 0.00000 0.00000 2.10090 A77 2.12003 0.00000 0.00000 0.00000 0.00000 2.12003 A78 2.08259 -0.00000 0.00000 -0.00000 -0.00000 2.08259 A79 2.11945 0.00000 0.00000 0.00000 0.00000 2.11945 A80 2.08114 0.00000 0.00000 -0.00000 -0.00000 2.08114 A81 2.08334 -0.00000 0.00000 -0.00000 -0.00000 2.08334 A82 2.05206 0.00000 0.00000 -0.00000 -0.00000 2.05206 A83 2.14778 0.00000 0.00000 0.00000 0.00000 2.14778 A84 3.14103 0.00000 0.00000 0.00000 0.00000 3.14103 A85 3.14245 -0.00000 0.00000 -0.00000 -0.00000 3.14245 D1 0.00082 0.00000 0.00000 0.00000 0.00000 0.00082 D2 3.11686 0.00000 0.00000 0.00000 0.00000 3.11687 D3 0.00676 -0.00000 0.00000 -0.00000 -0.00000 0.00676 D4 -3.11186 -0.00000 0.00000 0.00000 0.00000 -3.11186 D5 1.27053 -0.00000 0.00000 0.00000 0.00000 1.27053 D6 -0.83348 0.00000 0.00000 0.00000 0.00000 -0.83348 D7 -2.93207 -0.00000 0.00000 0.00000 0.00000 -2.93207 D8 0.00186 0.00000 0.00000 0.00000 0.00000 0.00187 D9 3.11518 0.00000 0.00000 0.00000 0.00000 3.11518 D10 -0.00285 -0.00000 0.00000 -0.00000 -0.00000 -0.00285 D11 -3.13384 -0.00000 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0.00000 3.14057 D85 0.00632 -0.00000 0.00000 0.00000 0.00000 0.00632 D86 3.13841 -0.00000 0.00000 -0.00000 -0.00000 3.13841 D87 -3.11651 0.00000 0.00000 0.00000 0.00000 -3.11651 D88 0.01558 0.00000 0.00000 0.00000 0.00000 0.01558 D89 3.13927 0.00000 0.00000 0.00000 0.00000 3.13927 D90 0.00104 0.00000 0.00000 0.00000 0.00000 0.00104 D91 0.00714 0.00000 0.00000 0.00000 0.00000 0.00714 D92 -3.13109 0.00000 0.00000 0.00000 0.00000 -3.13108 D93 3.14085 0.00000 0.00000 -0.00000 -0.00000 3.14085 D94 0.00279 0.00000 0.00000 0.00000 0.00000 0.00279 D95 -0.00411 0.00000 0.00000 -0.00000 -0.00000 -0.00411 D96 3.14101 0.00000 0.00000 -0.00000 -0.00000 3.14101 D97 -0.00013 -0.00000 0.00000 -0.00000 -0.00000 -0.00013 D98 -3.13335 0.00000 0.00000 -0.00000 -0.00000 -3.13335 D99 3.13792 -0.00000 0.00000 -0.00000 -0.00000 3.13792 D100 0.00470 0.00000 0.00000 -0.00000 -0.00000 0.00470 D101 -3.12829 0.00000 0.00000 -0.00000 -0.00000 -3.12829 D102 0.01275 0.00000 0.00000 -0.00000 -0.00000 0.01275 D103 0.00008 -0.00000 0.00000 -0.00000 -0.00000 0.00008 D104 3.14111 -0.00000 0.00000 -0.00000 -0.00000 3.14111 D105 -0.01083 -0.00000 0.00000 0.00000 0.00000 -0.01083 D106 3.12856 0.00000 0.00000 0.00000 0.00000 3.12856 D107 -3.13886 0.00000 0.00000 0.00000 0.00000 -3.13885 D108 0.00054 0.00000 0.00000 0.00000 0.00000 0.00054 D109 3.14109 -0.00000 0.00000 0.00000 0.00000 3.14109 D110 -0.00063 -0.00000 0.00000 -0.00000 -0.00000 -0.00063 D111 0.00006 0.00000 0.00000 -0.00000 -0.00000 0.00006 D112 3.14153 -0.00000 0.00000 -0.00000 -0.00000 3.14153 D113 -3.14116 0.00000 0.00000 0.00000 0.00000 -3.14116 D114 0.00016 0.00000 0.00000 0.00000 0.00000 0.00016 D115 0.00055 0.00000 0.00000 0.00000 0.00000 0.00055 D116 -3.14131 0.00000 0.00000 0.00000 0.00000 -3.14131 D117 0.00006 -0.00000 0.00000 -0.00000 -0.00000 0.00006 D118 -3.14080 -0.00000 0.00000 -0.00000 -0.00000 -3.14080 D119 -3.14126 0.00000 0.00000 -0.00000 -0.00000 -3.14126 D120 0.00106 0.00000 0.00000 -0.00000 -0.00000 0.00106 D121 3.13882 0.00000 0.00000 -0.00000 -0.00000 3.13882 D122 -0.00061 -0.00000 0.00000 -0.00000 -0.00000 -0.00061 D123 -0.00349 0.00000 0.00000 -0.00000 -0.00000 -0.00349 D124 3.14026 -0.00000 0.00000 -0.00000 -0.00000 3.14026 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000142 0.000006 NO RMS Displacement 0.000022 0.000004 NO Predicted change in Energy=-9.775019D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965000 7.977811 6.696178 2 9 0 -2.000557 10.814027 2.790444 3 9 0 2.384599 9.355886 -0.047428 4 8 0 1.084289 8.430111 4.473325 5 7 0 1.112225 11.209736 5.093617 6 7 0 2.117103 10.937283 5.953589 7 7 0 2.694583 12.634687 4.573030 8 7 0 -0.488042 7.380425 6.491696 9 7 0 3.764718 4.202451 11.976108 10 6 0 3.038842 11.816512 5.601006 11 6 0 1.474405 12.219256 4.280184 12 6 0 -0.110573 10.438700 5.111382 13 6 0 -0.053997 9.196426 4.179093 14 6 0 -1.351648 8.342112 4.377329 15 6 0 -1.365896 7.116372 3.454367 16 6 0 -1.473548 7.894168 5.808169 17 6 0 -2.183206 7.277927 8.052648 18 6 0 -0.863212 7.031637 7.771602 19 6 0 2.980863 4.684892 11.265094 20 6 0 0.124513 6.436283 8.682368 21 6 0 -0.109823 6.366598 10.063977 22 6 0 0.820478 5.791134 10.913782 23 6 0 2.016710 5.277013 10.391873 24 6 0 2.266409 5.348547 9.014403 25 6 0 1.326429 5.923397 8.173215 26 6 0 0.067776 9.647530 2.727445 27 6 0 1.184461 9.289988 1.969986 28 6 0 1.297017 9.716454 0.655301 29 6 0 0.330569 10.498861 0.042114 30 6 0 -0.788110 10.862852 0.785096 31 6 0 -0.898399 10.436316 2.098820 32 1 0 3.991802 11.872406 6.110080 33 1 0 0.826364 12.616683 3.511545 34 1 0 0.907649 7.989447 5.327673 35 1 0 -2.211410 8.975221 4.141362 36 1 0 -2.733397 7.070033 8.959115 37 1 0 -1.019800 6.781022 10.485384 38 1 0 0.631599 5.744575 11.980857 39 1 0 3.191732 4.951450 8.610876 40 1 0 1.515232 5.972292 7.106710 41 1 0 1.959314 8.679509 2.416379 42 1 0 0.452556 10.813421 -0.988216 43 1 0 -1.576570 11.472904 0.358250 44 1 0 -0.940317 11.089421 4.830616 45 1 0 -0.256503 10.114574 6.143206 46 1 0 -0.483913 6.497372 3.634079 47 1 0 -2.259240 6.513433 3.636405 48 1 0 -1.368432 7.423862 2.405818 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.922300 0.000000 3 F 8.717427 5.423033 0.000000 4 O 4.641379 4.246342 4.794275 0.000000 5 N 5.444016 3.892378 5.611242 2.848131 0.000000 6 N 5.927705 5.193823 6.211649 3.089303 1.350393 7 N 7.630540 5.341981 5.674087 4.503492 2.192111 8 N 2.556170 5.270350 7.410443 2.765482 4.379395 9 N 9.349872 12.701486 13.154012 9.019399 10.173811 10 C 7.209796 5.856602 6.195767 4.069355 2.082660 11 C 6.598121 4.033530 5.268356 3.814067 1.346097 12 C 4.088436 3.016565 5.831955 2.422652 1.445700 13 C 4.036667 2.886880 4.882178 1.403391 2.499969 14 C 2.848277 3.008263 5.879265 2.439416 3.847988 15 C 3.715986 3.810018 5.598590 2.961012 5.058048 16 C 1.737811 4.232018 7.163096 2.934549 4.264950 17 C 1.714949 6.342567 9.528588 4.981526 5.922402 18 C 2.543481 6.357040 8.779957 4.077636 5.341391 19 C 8.189726 11.584496 12.253444 7.984472 9.173469 20 C 3.983259 7.641684 9.478471 4.755267 6.053145 21 C 4.700012 8.732627 10.835059 6.077777 7.046550 22 C 6.074503 9.958731 11.631942 6.965148 7.957430 23 C 6.765346 10.226372 11.213900 6.770572 8.005424 24 C 6.297209 9.317518 9.909063 5.613808 7.145505 25 C 4.981829 7.997582 8.971103 4.475649 6.121698 26 C 5.266549 2.375434 3.626658 2.358708 3.021610 27 C 6.424697 3.624940 2.348326 2.648797 3.667113 28 C 7.594727 4.078909 1.344125 4.034506 4.686436 29 C 7.841750 3.617567 2.352329 4.948075 5.160815 30 C 6.928435 2.343892 3.609727 4.798661 4.721753 31 C 5.608100 1.354903 4.068389 3.687029 3.689119 32 H 7.994278 6.931704 6.843309 4.793953 3.124786 33 H 6.784944 3.429438 5.072197 4.303362 2.136391 34 H 4.107353 4.782619 5.739360 0.977393 3.235258 35 H 2.844260 2.291429 6.230102 3.356930 4.116600 36 H 2.449201 7.253072 10.608338 6.045400 6.846023 37 H 4.424273 8.742947 11.364858 6.579631 7.295902 38 H 6.771315 10.820873 12.680467 7.986243 8.805287 39 H 7.122519 9.757413 9.747653 5.801873 7.474062 40 H 4.925761 7.377894 7.961545 3.627851 5.625458 41 H 6.561854 4.514052 2.590116 2.249199 3.779842 42 H 8.875263 4.505112 2.596590 5.992302 6.130327 43 H 7.369719 2.555279 4.509679 5.768241 5.451841 44 H 4.154730 2.315654 6.152685 3.361341 2.072818 45 H 3.493922 3.843433 6.773108 2.724636 2.043144 46 H 4.209981 4.652465 5.472930 2.626609 5.185005 47 H 3.464781 4.390634 6.573843 3.943765 5.962005 48 H 4.611191 3.469976 4.882251 3.361988 5.264101 6 7 8 9 10 6 N 0.000000 7 N 2.262875 0.000000 8 N 4.441574 6.435655 0.000000 9 N 9.183863 11.271794 7.633103 0.000000 10 C 1.321727 1.358182 5.736821 9.957044 0.000000 11 C 2.203814 1.321808 5.670650 11.346450 2.086681 12 C 2.433195 3.602928 3.376506 10.051524 3.472307 13 C 3.300469 4.419448 2.972270 10.015778 4.295620 14 C 4.609961 5.902244 2.478146 10.052634 5.731078 15 C 5.742538 6.941952 3.172652 10.365047 6.789778 16 C 4.708978 6.432061 1.304747 8.894475 5.982422 17 C 6.024084 8.037129 2.306655 7.760792 7.340237 18 C 5.238465 7.367695 1.378609 6.862936 6.544657 19 C 8.249277 10.395428 6.487259 1.163064 9.107429 20 C 5.628112 7.868426 2.462858 5.393498 6.850910 21 C 6.538016 8.792277 3.732571 4.832375 7.715812 22 C 7.264132 9.515862 4.877799 3.510128 8.333781 23 C 7.193546 9.404989 5.090138 2.592299 8.170814 24 C 6.373762 8.543826 4.252009 3.511433 7.354080 25 C 5.539942 7.737867 2.871018 4.834139 6.654128 26 C 4.033758 4.385135 4.429253 11.351389 4.667877 27 C 4.410498 4.499258 5.185514 11.517952 4.796495 28 C 5.498620 5.081130 6.535058 12.831775 5.648380 29 C 6.191078 5.538910 7.210539 13.923303 6.322360 30 C 5.929513 5.442151 6.691982 13.795939 6.224792 31 C 4.919701 4.885087 5.366956 12.576428 5.447212 32 H 2.100819 2.150900 6.355511 9.658678 1.081856 33 H 3.232641 2.148794 6.166633 12.291543 3.146614 34 H 3.247197 5.033972 1.916718 8.167366 4.388977 35 H 5.086244 6.135699 3.322265 10.948821 6.145620 36 H 6.893197 8.925586 3.350540 7.716914 8.192967 37 H 6.903030 9.111419 4.073278 5.635858 8.104682 38 H 8.093139 10.324992 5.836137 3.492077 9.130484 39 H 6.636731 8.693876 4.891991 3.494868 7.497450 40 H 5.132550 7.224812 2.524715 5.648324 6.224423 41 H 4.199321 4.564559 4.928020 10.709433 4.598698 42 H 7.139657 6.266670 8.283675 14.924779 7.149330 43 H 6.725914 6.112026 7.453351 14.709299 6.993325 44 H 3.260679 3.958118 4.089057 10.982976 4.117751 45 H 2.519288 4.186327 2.765977 9.227468 3.748316 46 H 5.644308 6.975034 2.990948 9.638827 6.676216 47 H 6.640193 7.930156 3.470087 10.544162 7.749321 48 H 6.089315 6.953963 4.179877 11.327717 6.994903 11 12 13 14 15 11 C 0.000000 12 C 2.524565 0.000000 13 C 3.388766 1.554223 0.000000 14 C 4.798777 2.544559 1.566221 0.000000 15 C 5.898195 3.919106 2.563772 1.534438 0.000000 16 C 5.452665 2.969487 2.522873 1.504266 2.481318 17 C 7.212928 4.789293 4.818568 3.915603 4.673145 18 C 6.675765 4.387631 4.271681 3.671104 4.347228 19 C 10.383883 8.973932 8.931726 8.921168 9.263578 20 C 7.392172 5.369035 5.284860 4.934025 5.478671 21 C 8.379477 6.411724 6.530154 6.146768 6.769551 22 C 9.260292 7.492301 7.597155 7.345124 7.885389 23 C 9.265073 7.684525 7.632055 7.544230 7.934372 24 C 8.381333 6.840561 6.600809 6.599563 6.872616 25 C 7.403744 5.641609 5.345214 5.237464 5.562313 26 C 3.317134 2.518117 1.524993 2.537912 2.998431 27 C 3.741884 3.586784 2.534301 3.622929 3.665012 28 C 4.408545 4.728595 3.809564 4.770507 4.656855 29 C 4.714802 5.088782 4.354173 5.125964 5.095360 30 C 4.378864 4.399513 3.851638 4.424460 4.636265 31 C 3.683399 3.113873 2.564737 3.127735 3.616363 32 H 3.131471 4.458968 5.220926 6.634596 7.640523 33 H 1.081070 2.860235 3.594275 4.874964 5.921375 34 H 4.394284 2.661277 1.923746 2.476278 3.072546 35 H 4.912054 2.737923 2.169052 1.093480 2.154570 36 H 8.130959 5.747362 5.877869 4.951786 5.672254 37 H 8.619742 6.563931 6.821749 6.313119 7.047513 38 H 10.096147 8.353162 8.558788 8.276117 8.864133 39 H 8.632792 7.298053 6.942282 7.075437 7.214461 40 H 6.856783 5.154937 4.629089 4.613520 4.790556 41 H 4.029729 3.826516 2.725396 3.862852 3.818093 42 H 5.547665 6.136988 5.438046 6.176697 6.059000 43 H 5.024645 5.080452 4.701002 5.099553 5.348803 44 H 2.722203 1.091212 2.189401 2.814670 4.226144 45 H 3.300997 1.091336 2.177555 2.731170 4.177298 46 H 6.082139 4.225620 2.786890 2.169896 1.092406 47 H 6.849158 4.711692 3.515118 2.171809 1.093040 48 H 5.881392 4.241643 2.830940 2.174929 1.092708 16 17 18 19 20 16 C 0.000000 17 C 2.433321 0.000000 18 C 2.229695 1.371871 0.000000 19 C 7.740754 6.611449 5.699879 0.000000 20 C 3.597256 2.535838 1.469538 4.230436 0.000000 21 C 4.722829 3.029006 2.502969 3.717951 1.403073 22 C 5.979348 4.406672 3.774514 2.452439 2.424829 23 C 6.327855 5.207199 4.270653 1.429236 2.801201 24 C 5.545034 4.944345 3.764555 2.452854 2.425105 25 C 4.161400 3.763884 2.486768 3.718974 1.402459 26 C 3.865335 6.248177 5.757877 10.295888 6.765828 27 C 4.872882 7.237979 6.553766 10.527725 7.370427 28 C 6.127708 8.531067 7.906742 11.862532 8.750320 29 C 6.579259 8.992337 8.555217 12.914394 9.549921 30 C 5.874877 8.222852 7.968382 12.735883 9.099137 31 C 4.533496 6.861065 6.616157 11.495570 7.771082 32 H 6.766652 7.938106 7.054421 8.902613 7.150106 33 H 5.732907 7.627676 7.224644 11.299234 8.088717 34 H 2.431060 4.181522 3.166407 7.104314 3.778835 35 H 2.119283 4.263773 4.332874 9.803785 5.702936 36 H 3.492117 1.080562 2.215685 6.607512 2.940387 37 H 4.829216 2.742012 2.729825 4.583341 2.163138 38 H 6.866912 5.070022 4.648529 2.674750 3.408171 39 H 6.187051 5.883372 4.634018 2.675891 3.408471 40 H 3.783203 4.034591 2.687245 4.593216 2.152228 41 H 4.889329 7.133893 6.273798 9.762187 6.903707 42 H 7.643478 10.059034 9.631590 13.931791 10.620129 43 H 6.520704 8.784623 8.671304 13.631088 9.876851 44 H 3.383724 5.143320 5.012080 9.889194 6.133640 45 H 2.554144 3.924884 3.538964 8.136076 4.485793 46 H 2.767143 4.797980 4.189081 8.574506 5.085188 47 H 2.690780 4.482570 4.395143 9.433936 5.581216 48 H 3.436310 5.707175 5.403769 10.242319 6.526812 21 22 23 24 25 21 C 0.000000 22 C 1.385203 0.000000 23 C 2.411816 1.402740 0.000000 24 C 2.790074 2.427806 1.401745 0.000000 25 C 2.415414 2.790016 2.411793 1.386223 0.000000 26 C 8.038704 9.080444 9.035664 7.927237 6.716382 27 C 8.702532 9.610721 9.366151 8.144285 7.059330 28 C 10.085828 10.994165 10.725084 9.481188 8.420640 29 C 10.849298 11.857313 11.714447 10.524979 9.383038 30 C 10.333151 11.441161 11.461186 10.366250 9.135305 31 C 8.979320 10.111173 10.192693 9.150229 7.887621 32 H 7.922787 8.373454 8.107648 7.346619 6.837503 33 H 9.103536 10.068827 10.130478 9.229354 8.171983 34 H 5.108959 6.003732 5.850934 4.734190 3.541334 35 H 6.804333 8.074431 8.403727 7.546533 6.171367 36 H 2.932351 4.252803 5.275532 5.288160 4.291224 37 H 1.085076 2.133079 3.389864 3.874912 3.403885 38 H 2.147336 1.084662 2.159170 3.410175 3.874649 39 H 3.874844 3.410468 2.158383 1.084778 2.148391 40 H 3.397309 3.874184 3.395172 2.143040 1.084191 41 H 8.253280 9.046851 8.671146 7.397536 6.413880 42 H 11.926503 12.923478 12.751659 11.541546 10.421507 43 H 11.064667 12.224877 12.327787 11.278530 10.014895 44 H 7.098087 8.256946 8.570629 7.793895 6.557355 45 H 5.425982 6.527666 6.827933 6.109327 4.918595 46 H 6.442098 7.429286 7.308226 6.150769 4.920421 47 H 6.779029 7.935150 8.090045 7.124698 5.812728 48 H 7.832579 8.935468 8.935615 7.822557 6.540378 26 27 28 29 30 26 C 0.000000 27 C 1.395910 0.000000 28 C 2.410304 1.386701 0.000000 29 C 2.829280 2.430473 1.386428 0.000000 30 C 2.445868 2.787276 2.383030 1.391386 0.000000 31 C 1.396727 2.380961 2.724299 2.396730 1.385629 32 H 5.638286 5.629424 6.454813 7.218827 7.226494 33 H 3.163248 3.683956 4.097679 4.094867 3.621599 34 H 3.196219 3.611384 4.996521 5.879398 5.636228 35 H 2.765113 4.043005 5.001111 5.058356 4.105296 36 H 7.302313 8.314189 9.602142 10.032829 9.218688 37 H 8.341781 9.146894 10.517364 11.167261 10.526662 38 H 10.058658 10.634526 12.020268 12.854083 12.391828 39 H 8.150278 8.182509 9.465008 10.601118 10.584264 40 H 5.897496 6.123924 7.462375 8.473592 8.317798 41 H 2.147497 1.082750 2.148322 3.405875 3.869937 42 H 3.913246 3.406977 2.148860 1.084163 2.164793 43 H 3.413056 3.871190 3.380956 2.164689 1.084449 44 H 2.742012 3.991973 4.931933 4.989355 4.054718 45 H 3.462761 4.491335 5.717432 6.141307 5.436163 46 H 3.324130 3.653954 4.733637 5.438520 5.221748 47 H 4.007964 4.727080 5.638554 5.958999 5.404778 48 H 2.666615 3.192121 3.927456 4.234302 3.845798 31 32 33 34 35 31 C 0.000000 32 H 6.485879 0.000000 33 H 3.118429 4.162490 0.000000 34 H 4.435591 5.020112 4.971543 0.000000 35 H 2.833862 7.123859 4.783826 3.479600 0.000000 36 H 7.858927 8.741172 8.550629 5.223974 5.207011 37 H 9.149337 8.377447 9.278884 5.637138 6.817702 38 H 11.045723 9.127284 10.908394 7.027127 8.943012 39 H 9.445623 7.402278 9.505468 5.022537 8.084629 40 H 7.129662 6.475957 7.586018 2.757361 5.630163 41 H 3.369531 5.288575 4.240790 3.171407 4.523046 42 H 3.390734 8.002094 4.862029 6.933426 6.065333 43 H 2.136356 8.015604 4.126208 6.557514 4.577486 44 H 2.809095 5.155181 2.682097 3.643059 2.561365 45 H 4.107628 4.597735 3.789300 2.556660 3.021120 46 H 4.247834 7.419811 6.259217 2.651602 3.062893 47 H 4.427760 8.597277 6.840044 3.881777 2.513497 48 H 3.064320 7.889436 5.745011 3.746688 2.475770 36 37 38 39 40 36 H 0.000000 37 H 2.312885 0.000000 38 H 4.712851 2.457190 0.000000 39 H 6.302128 4.959649 4.305822 0.000000 40 H 4.763118 4.300682 4.958828 2.472911 0.000000 41 H 8.210929 8.808417 10.092369 7.334103 5.433731 42 H 11.095614 12.250370 13.925592 11.576197 9.491767 43 H 9.731311 11.175088 13.144382 11.548676 9.238922 44 H 6.034494 7.109502 9.064450 8.308964 6.115172 45 H 4.830484 5.527178 7.346005 6.681135 4.607156 46 H 5.808970 6.878082 8.454571 6.377206 4.041220 47 H 5.372697 6.965366 8.864422 7.543093 5.155821 48 H 6.703285 8.112594 9.924793 8.087686 5.702715 41 42 43 44 45 41 H 0.000000 42 H 4.291289 0.000000 43 H 4.953930 2.522943 0.000000 44 H 4.477061 5.989581 4.533645 0.000000 45 H 4.567110 7.200578 6.087147 1.772236 0.000000 46 H 3.494835 6.393032 6.056474 4.767275 4.408127 47 H 4.896585 6.872471 5.984036 4.909721 4.823196 48 H 3.556775 5.130748 4.542092 4.415795 4.737551 46 47 48 46 H 0.000000 47 H 1.775401 0.000000 48 H 1.774650 1.771091 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2295883 0.0722156 0.0655257 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2350019799 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-53453.chk" B after Tr= 0.000017 0.000007 -0.000011 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40649283. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 3289. Iteration 1 A*A^-1 deviation from orthogonality is 2.39D-15 for 2849 2420. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 743. Iteration 1 A^-1*A deviation from orthogonality is 3.33D-15 for 2210 1155. Error on total polarization charges = 0.00935 SCF Done: E(RAPF) = -1794.20712089 A.U. after 4 cycles NFock= 4 Conv=0.22D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000004 0.000000229 0.000000055 2 9 0.000000234 0.000000829 0.000000456 3 9 -0.000000058 0.000000697 0.000000128 4 8 -0.000000082 0.000000109 -0.000000021 5 7 0.000000517 -0.000000144 0.000000535 6 7 0.000000227 -0.000000290 0.000000453 7 7 0.000000561 -0.000000166 0.000000603 8 7 0.000000002 -0.000000166 -0.000000073 9 7 -0.000000410 -0.000001674 -0.000000833 10 6 0.000000430 -0.000000486 0.000000487 11 6 0.000000397 0.000000109 0.000000603 12 6 0.000000365 0.000000242 0.000000322 13 6 0.000000124 0.000000154 0.000000222 14 6 -0.000000019 0.000000375 -0.000000011 15 6 -0.000000311 0.000000633 -0.000000209 16 6 -0.000000297 0.000000254 -0.000000056 17 6 -0.000000035 -0.000000119 -0.000000208 18 6 -0.000000149 -0.000000233 -0.000000193 19 6 -0.000000324 -0.000001449 -0.000000699 20 6 -0.000000230 -0.000000513 -0.000000464 21 6 -0.000000202 -0.000000769 -0.000000428 22 6 -0.000000429 -0.000000968 -0.000000453 23 6 -0.000000265 -0.000001156 -0.000000620 24 6 -0.000000344 -0.000000889 -0.000000749 25 6 -0.000000389 -0.000000553 -0.000000498 26 6 0.000000108 0.000000530 0.000000191 27 6 0.000000066 0.000000466 0.000000095 28 6 0.000000044 0.000000768 0.000000061 29 6 0.000000149 0.000000951 0.000000405 30 6 0.000000205 0.000000988 0.000000493 31 6 0.000000126 0.000000830 0.000000230 32 1 0.000000510 -0.000000649 0.000000511 33 1 0.000000552 0.000000288 0.000000736 34 1 -0.000000095 -0.000000038 -0.000000143 35 1 0.000000058 0.000000621 0.000000158 36 1 -0.000000147 -0.000000177 -0.000000215 37 1 -0.000000101 -0.000000746 -0.000000271 38 1 -0.000000232 -0.000001226 -0.000000484 39 1 -0.000000393 -0.000000962 -0.000000718 40 1 -0.000000290 -0.000000467 -0.000000456 41 1 -0.000000068 0.000000305 0.000000018 42 1 0.000000158 0.000001136 0.000000418 43 1 0.000000300 0.000001179 0.000000577 44 1 0.000000344 0.000000272 0.000000552 45 1 0.000000245 -0.000000030 0.000000291 46 1 -0.000000302 0.000000440 -0.000000327 47 1 -0.000000319 0.000000689 -0.000000300 48 1 -0.000000237 0.000000779 -0.000000171 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001674 RMS 0.000000498 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000179 RMS 0.000000043 Search for a local minimum. Step number 129 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 129 DE= 4.09D-11 DEPred=-9.78D-12 R=-4.19D+00 Trust test=-4.19D+00 RLast= 6.73D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 -1 0 -1 0 0 -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 ITU= 0 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 -1 -1 0 0 -1 -1 0 -1 -1 0 0 -1 0 -1 ITU= 0 0 -1 -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 0 -1 ITU= -1 0 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 -1 Eigenvalues --- 0.00222 0.00286 0.00302 0.00402 0.00504 Eigenvalues --- 0.00813 0.00948 0.01268 0.01473 0.01637 Eigenvalues --- 0.01795 0.01929 0.02049 0.02068 0.02079 Eigenvalues --- 0.02129 0.02143 0.02154 0.02175 0.02186 Eigenvalues --- 0.02195 0.02202 0.02213 0.02229 0.02234 Eigenvalues --- 0.02255 0.02268 0.02290 0.02305 0.02413 Eigenvalues --- 0.02476 0.02502 0.03123 0.04586 0.04694 Eigenvalues --- 0.04884 0.05088 0.05497 0.05563 0.05582 Eigenvalues --- 0.05801 0.06104 0.06284 0.06627 0.07318 Eigenvalues --- 0.07400 0.08459 0.08638 0.09900 0.12600 Eigenvalues --- 0.15078 0.15507 0.15784 0.15944 0.15959 Eigenvalues --- 0.15994 0.16001 0.16002 0.16011 0.16021 Eigenvalues --- 0.16026 0.16121 0.16191 0.16967 0.18637 Eigenvalues --- 0.19119 0.19349 0.20690 0.21998 0.22062 Eigenvalues --- 0.22355 0.22818 0.23015 0.23409 0.23760 Eigenvalues --- 0.23982 0.24477 0.24678 0.24852 0.24981 Eigenvalues --- 0.25087 0.25173 0.25808 0.26404 0.26583 Eigenvalues --- 0.27226 0.28521 0.29405 0.30088 0.31096 Eigenvalues --- 0.32188 0.33623 0.34445 0.34502 0.34532 Eigenvalues --- 0.34671 0.34741 0.34816 0.34997 0.35354 Eigenvalues --- 0.35415 0.35439 0.35466 0.35496 0.35577 Eigenvalues --- 0.35686 0.35982 0.36126 0.36543 0.37110 Eigenvalues --- 0.39627 0.40892 0.41299 0.42137 0.42340 Eigenvalues --- 0.42872 0.44216 0.45320 0.45568 0.46570 Eigenvalues --- 0.46785 0.46879 0.47225 0.47366 0.47549 Eigenvalues --- 0.47935 0.48504 0.49181 0.51298 0.51475 Eigenvalues --- 0.52637 0.53756 0.54057 0.56218 0.59269 Eigenvalues --- 0.65091 0.67583 1.26679 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 129 128 127 126 125 124 123 122 121 120 RFO step: Lambda=-2.97023222D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.21648127D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002217 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28399 -0.00000 0.00000 -0.00000 -0.00000 3.28399 R2 3.24078 -0.00000 0.00000 -0.00000 -0.00000 3.24078 R3 2.56039 0.00000 0.00000 -0.00000 -0.00000 2.56039 R4 2.54003 -0.00000 0.00000 -0.00000 -0.00000 2.54003 R5 2.65202 -0.00000 0.00000 -0.00000 -0.00000 2.65202 R6 1.84701 -0.00000 0.00000 -0.00000 -0.00000 1.84701 R7 2.55187 -0.00000 0.00000 -0.00000 -0.00000 2.55187 R8 2.54375 0.00000 0.00000 0.00000 0.00000 2.54375 R9 2.73198 -0.00000 0.00000 -0.00000 -0.00000 2.73198 R10 2.49770 -0.00000 0.00000 0.00000 0.00000 2.49770 R11 2.56659 0.00000 0.00000 0.00000 0.00000 2.56659 R12 2.49785 -0.00000 0.00000 -0.00000 -0.00000 2.49785 R13 2.46561 0.00000 0.00000 0.00000 0.00000 2.46561 R14 2.60519 -0.00000 0.00000 0.00000 0.00000 2.60519 R15 2.19787 0.00000 0.00000 0.00000 0.00000 2.19787 R16 2.04441 0.00000 0.00000 0.00000 0.00000 2.04441 R17 2.04293 -0.00000 0.00000 -0.00000 -0.00000 2.04293 R18 2.93706 0.00000 0.00000 0.00000 0.00000 2.93706 R19 2.06209 -0.00000 0.00000 -0.00000 -0.00000 2.06209 R20 2.06233 -0.00000 0.00000 -0.00000 -0.00000 2.06233 R21 2.95973 0.00000 0.00000 -0.00000 -0.00000 2.95973 R22 2.88182 0.00000 0.00000 0.00000 0.00000 2.88182 R23 2.89967 -0.00000 0.00000 0.00000 0.00000 2.89967 R24 2.84265 0.00000 0.00000 0.00000 0.00000 2.84265 R25 2.06638 -0.00000 0.00000 -0.00000 -0.00000 2.06638 R26 2.06435 0.00000 0.00000 0.00000 0.00000 2.06435 R27 2.06555 -0.00000 0.00000 -0.00000 -0.00000 2.06555 R28 2.06492 0.00000 0.00000 0.00000 0.00000 2.06492 R29 2.59246 -0.00000 0.00000 0.00000 0.00000 2.59246 R30 2.04197 -0.00000 0.00000 -0.00000 -0.00000 2.04197 R31 2.77702 -0.00000 0.00000 -0.00000 -0.00000 2.77702 R32 2.70086 0.00000 0.00000 0.00000 0.00000 2.70086 R33 2.65142 -0.00000 0.00000 0.00000 0.00000 2.65142 R34 2.65026 -0.00000 0.00000 -0.00000 -0.00000 2.65026 R35 2.61765 0.00000 0.00000 -0.00000 -0.00000 2.61765 R36 2.05050 -0.00000 0.00000 -0.00000 -0.00000 2.05050 R37 2.65080 0.00000 0.00000 0.00000 0.00000 2.65080 R38 2.04971 0.00000 0.00000 0.00000 0.00000 2.04971 R39 2.64891 0.00000 0.00000 0.00000 0.00000 2.64891 R40 2.61958 0.00000 0.00000 0.00000 0.00000 2.61958 R41 2.04993 0.00000 0.00000 0.00000 0.00000 2.04993 R42 2.04882 -0.00000 0.00000 -0.00000 -0.00000 2.04882 R43 2.63789 0.00000 0.00000 0.00000 0.00000 2.63789 R44 2.63943 0.00000 0.00000 0.00000 0.00000 2.63943 R45 2.62049 0.00000 0.00000 0.00000 0.00000 2.62049 R46 2.04610 0.00000 0.00000 0.00000 0.00000 2.04610 R47 2.61997 -0.00000 0.00000 -0.00000 -0.00000 2.61997 R48 2.62934 -0.00000 0.00000 0.00000 0.00000 2.62934 R49 2.04877 -0.00000 0.00000 -0.00000 -0.00000 2.04877 R50 2.61846 -0.00000 0.00000 -0.00000 -0.00000 2.61846 R51 2.04931 -0.00000 0.00000 -0.00000 -0.00000 2.04931 A1 1.56409 -0.00000 0.00000 0.00000 0.00000 1.56409 A2 1.85758 -0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000143 0.000006 NO RMS Displacement 0.000022 0.000004 NO Predicted change in Energy=-9.932343D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965005 7.977807 6.696179 2 9 0 -2.000555 10.814034 2.790446 3 9 0 2.384591 9.355875 -0.047432 4 8 0 1.084286 8.430108 4.473324 5 7 0 1.112234 11.209731 5.093615 6 7 0 2.117110 10.937277 5.953588 7 7 0 2.694600 12.634670 4.573019 8 7 0 -0.488045 7.380429 6.491699 9 7 0 3.764724 4.202468 11.976112 10 6 0 3.038855 11.816498 5.601000 11 6 0 1.474419 12.219245 4.280177 12 6 0 -0.110568 10.438700 5.111383 13 6 0 -0.053998 9.196426 4.179093 14 6 0 -1.351652 8.342117 4.377332 15 6 0 -1.365906 7.116378 3.454369 16 6 0 -1.473552 7.894171 5.808172 17 6 0 -2.183210 7.277922 8.052647 18 6 0 -0.863215 7.031636 7.771603 19 6 0 2.980868 4.684904 11.265098 20 6 0 0.124511 6.436284 8.682369 21 6 0 -0.109843 6.366562 10.063973 22 6 0 0.820460 5.791102 10.913779 23 6 0 2.016712 5.277021 10.391876 24 6 0 2.266428 5.348591 9.014411 25 6 0 1.326446 5.923437 8.173222 26 6 0 0.067773 9.647529 2.727445 27 6 0 1.184456 9.289982 1.969984 28 6 0 1.297012 9.716448 0.655299 29 6 0 0.330566 10.498859 0.042114 30 6 0 -0.788111 10.862855 0.785097 31 6 0 -0.898400 10.436319 2.098821 32 1 0 3.991815 11.872388 6.110072 33 1 0 0.826380 12.616672 3.511536 34 1 0 0.907645 7.989446 5.327673 35 1 0 -2.211411 8.975229 4.141367 36 1 0 -2.733404 7.070025 8.959113 37 1 0 -1.019836 6.780953 10.485378 38 1 0 0.631567 5.744514 11.980850 39 1 0 3.191766 4.951526 8.610887 40 1 0 1.515263 5.972359 7.106721 41 1 0 1.959306 8.679500 2.416376 42 1 0 0.452553 10.813419 -0.988216 43 1 0 -1.576568 11.472911 0.358252 44 1 0 -0.940311 11.089424 4.830621 45 1 0 -0.256496 10.114574 6.143207 46 1 0 -0.483924 6.497376 3.634077 47 1 0 -2.259251 6.513441 3.636410 48 1 0 -1.368445 7.423868 2.405820 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.922306 0.000000 3 F 8.717428 5.423033 0.000000 4 O 4.641381 4.246343 4.794275 0.000000 5 N 5.444026 3.892379 5.611242 2.848130 0.000000 6 N 5.927714 5.193825 6.211652 3.089305 1.350393 7 N 7.630550 5.341981 5.674079 4.503486 2.192111 8 N 2.556170 5.270352 7.410443 2.765481 4.379393 9 N 9.349873 12.701485 13.154010 9.019397 10.173800 10 C 7.209805 5.856603 6.195765 4.069352 2.082660 11 C 6.598132 4.033529 5.268349 3.814062 1.346097 12 C 4.088445 3.016567 5.831956 2.422651 1.445700 13 C 4.036671 2.886881 4.882178 1.403391 2.499969 14 C 2.848277 3.008265 5.879265 2.439416 3.847987 15 C 3.715981 3.810018 5.598588 2.961013 5.058047 16 C 1.737810 4.232021 7.163096 2.934550 4.264952 17 C 1.714949 6.342572 9.528588 4.981528 5.922411 18 C 2.543481 6.357044 8.779957 4.077638 5.341394 19 C 8.189727 11.584495 12.253442 7.984470 9.173459 20 C 3.983258 7.641686 9.478471 4.755267 6.053144 21 C 4.700010 8.732640 10.835069 6.077790 7.046575 22 C 6.074502 9.958741 11.631951 6.965158 7.957449 23 C 6.765347 10.226372 11.213899 6.770571 8.005417 24 C 6.297211 9.317508 9.909051 5.613793 7.145471 25 C 4.981831 7.997572 8.971090 4.475633 6.121664 26 C 5.266552 2.375434 3.626658 2.358708 3.021611 27 C 6.424698 3.624940 2.348326 2.648797 3.667113 28 C 7.594728 4.078909 1.344125 4.034506 4.686436 29 C 7.841752 3.617567 2.352329 4.948075 5.160815 30 C 6.928439 2.343892 3.609727 4.798661 4.721754 31 C 5.608105 1.354903 4.068389 3.687030 3.689119 32 H 7.994287 6.931705 6.843308 4.793951 3.124786 33 H 6.784955 3.429436 5.072186 4.303355 2.136391 34 H 4.107355 4.782620 5.739360 0.977393 3.235255 35 H 2.844261 2.291430 6.230102 3.356929 4.116599 36 H 2.449199 7.253077 10.608338 6.045402 6.846033 37 H 4.424270 8.742970 11.364877 6.579653 7.295951 38 H 6.771312 10.820889 12.680481 7.986259 8.805320 39 H 7.122522 9.757394 9.747632 5.801848 7.474008 40 H 4.925765 7.377874 7.961521 3.627817 5.625398 41 H 6.561854 4.514052 2.590116 2.249197 3.779842 42 H 8.875265 4.505112 2.596590 5.992302 6.130327 43 H 7.369724 2.555279 4.509679 5.768242 5.451842 44 H 4.154739 2.315658 6.152687 3.361341 2.072819 45 H 3.493933 3.843435 6.773107 2.724635 2.043143 46 H 4.209977 4.652464 5.472925 2.626608 5.185003 47 H 3.464772 4.390636 6.573842 3.943764 5.962005 48 H 4.611186 3.469975 4.882252 3.361991 5.264102 6 7 8 9 10 6 N 0.000000 7 N 2.262876 0.000000 8 N 4.441572 6.435651 0.000000 9 N 9.183849 11.271778 7.633103 0.000000 10 C 1.321727 1.358182 5.736817 9.957028 0.000000 11 C 2.203814 1.321808 5.670646 11.346437 2.086681 12 C 2.433194 3.602927 3.376504 10.051516 3.472307 13 C 3.300471 4.419445 2.972269 10.015776 4.295618 14 C 4.609962 5.902242 2.478146 10.052634 5.731076 15 C 5.742540 6.941947 3.172655 10.365054 6.789777 16 C 4.708979 6.432061 1.304747 8.894476 5.982422 17 C 6.024092 8.037138 2.306654 7.760793 7.340246 18 C 5.238468 7.367697 1.378609 6.862937 6.544659 19 C 8.249265 10.395414 6.487260 1.163064 9.107414 20 C 5.628111 7.868424 2.462858 5.393499 6.850908 21 C 6.538044 8.792306 3.732574 4.832375 7.715843 22 C 7.264153 9.515885 4.877801 3.510128 8.333805 23 C 7.193537 9.404978 5.090139 2.592299 8.170803 24 C 6.373723 8.543783 4.252007 3.511433 7.354035 25 C 5.539902 7.737826 2.871014 4.834140 6.654085 26 C 4.033761 4.385130 4.429253 11.351387 4.667876 27 C 4.410501 4.499251 5.185514 11.517950 4.796493 28 C 5.498623 5.081122 6.535058 12.831773 5.648379 29 C 6.191081 5.538903 7.210540 13.923301 6.322358 30 C 5.929515 5.442146 6.691983 13.795937 6.224791 31 C 4.919704 4.885084 5.366957 12.576427 5.447212 32 H 2.100819 2.150900 6.355508 9.658658 1.081856 33 H 3.232641 2.148794 6.166629 12.291531 3.146614 34 H 3.247196 5.033966 1.916718 8.167365 4.388974 35 H 5.086243 6.135697 3.322264 10.948821 6.145618 36 H 6.893207 8.925598 3.350541 7.716919 8.192978 37 H 6.903084 9.111477 4.073284 5.635858 8.104741 38 H 8.093177 10.325033 5.836140 3.492078 9.130527 39 H 6.636667 8.693805 4.891987 3.494869 7.497376 40 H 5.132480 7.224740 2.524709 5.648324 6.224347 41 H 4.199324 4.564551 4.928018 10.709430 4.598696 42 H 7.139659 6.266663 8.283675 14.924777 7.149328 43 H 6.725916 6.112023 7.453352 14.709297 6.993324 44 H 3.260678 3.958120 4.089055 10.982967 4.117751 45 H 2.519285 4.186327 2.765974 9.227459 3.748315 46 H 5.644309 6.975026 2.990953 9.638836 6.676212 47 H 6.640194 7.930153 3.470089 10.544169 7.749319 48 H 6.089318 6.953959 4.179880 11.327724 6.994902 11 12 13 14 15 11 C 0.000000 12 C 2.524565 0.000000 13 C 3.388763 1.554224 0.000000 14 C 4.798775 2.544560 1.566221 0.000000 15 C 5.898191 3.919106 2.563772 1.534438 0.000000 16 C 5.452665 2.969489 2.522874 1.504267 2.481318 17 C 7.212937 4.789301 4.818571 3.915603 4.673141 18 C 6.675767 4.387634 4.271682 3.671104 4.347228 19 C 10.383872 8.973925 8.931724 8.921168 9.263584 20 C 7.392170 5.369035 5.284860 4.934025 5.478673 21 C 8.379504 6.411744 6.530166 6.146771 6.769549 22 C 9.260312 7.492315 7.597164 7.345127 7.885389 23 C 9.265064 7.684520 7.632054 7.544231 7.934377 24 C 8.381296 6.840536 6.600796 6.599561 6.872626 25 C 7.403708 5.641584 5.345199 5.237461 5.562323 26 C 3.317130 2.518118 1.524994 2.537912 2.998430 27 C 3.741877 3.586785 2.534302 3.622929 3.665010 28 C 4.408538 4.728596 3.809564 4.770507 4.656854 29 C 4.714797 5.088783 4.354173 5.125964 5.095359 30 C 4.378860 4.399514 3.851638 4.424461 4.636265 31 C 3.683396 3.113875 2.564738 3.127736 3.616363 32 H 3.131471 4.458967 5.220925 6.634595 7.640522 33 H 1.081069 2.860235 3.594270 4.874961 5.921369 34 H 4.394278 2.661276 1.923745 2.476277 3.072548 35 H 4.912051 2.737923 2.169051 1.093480 2.154571 36 H 8.130970 5.747370 5.877872 4.951785 5.672249 37 H 8.619793 6.563969 6.821772 6.313126 7.047507 38 H 10.096183 8.353186 8.558803 8.276122 8.864130 39 H 8.632733 7.298015 6.942259 7.075433 7.214475 40 H 6.856720 5.154891 4.629060 4.613515 4.790573 41 H 4.029722 3.826516 2.725395 3.862851 3.818091 42 H 5.547659 6.136989 5.438046 6.176698 6.058999 43 H 5.024643 5.080453 4.701003 5.099555 5.348803 44 H 2.722205 1.091211 2.189402 2.814671 4.226144 45 H 3.300998 1.091336 2.177555 2.731170 4.177299 46 H 6.082132 4.225620 2.786888 2.169895 1.092406 47 H 6.849155 4.711693 3.515118 2.171810 1.093040 48 H 5.881388 4.241643 2.830941 2.174930 1.092708 16 17 18 19 20 16 C 0.000000 17 C 2.433321 0.000000 18 C 2.229695 1.371871 0.000000 19 C 7.740755 6.611450 5.699879 0.000000 20 C 3.597256 2.535839 1.469537 4.230437 0.000000 21 C 4.722832 3.029003 2.502969 3.717952 1.403073 22 C 5.979349 4.406670 3.774514 2.452439 2.424829 23 C 6.327856 5.207201 4.270654 1.429236 2.801202 24 C 5.545033 4.944349 3.764555 2.452855 2.425106 25 C 4.161399 3.763888 2.486768 3.718974 1.402459 26 C 3.865336 6.248180 5.757879 10.295886 6.765829 27 C 4.872882 7.237980 6.553767 10.527724 7.370427 28 C 6.127709 8.531068 7.906743 11.862531 8.750320 29 C 6.579260 8.992339 8.555218 12.914393 9.549921 30 C 5.874878 8.222855 7.968384 12.735882 9.099138 31 C 4.533497 6.861069 6.616159 11.495569 7.771083 32 H 6.766653 7.938114 7.054423 8.902597 7.150104 33 H 5.732908 7.627685 7.224647 11.299224 8.088716 34 H 2.431061 4.181524 3.166408 7.104312 3.778835 35 H 2.119283 4.263773 4.332874 9.803784 5.702936 36 H 3.492116 1.080562 2.215685 6.607516 2.940389 37 H 4.829220 2.742005 2.729825 4.583341 2.163138 38 H 6.866914 5.070018 4.648529 2.674751 3.408171 39 H 6.187048 5.883377 4.634019 2.675892 3.408471 40 H 3.783200 4.034597 2.687246 4.593216 2.152228 41 H 4.889328 7.133892 6.273797 9.762185 6.903706 42 H 7.643480 10.059036 9.631592 13.931790 10.620129 43 H 6.520707 8.784627 8.671307 13.631087 9.876852 44 H 3.383725 5.143326 5.012082 9.889186 6.133639 45 H 2.554146 3.924893 3.538967 8.136068 4.485792 46 H 2.767144 4.797977 4.189083 8.574515 5.085192 47 H 2.690779 4.482563 4.395141 9.433942 5.581216 48 H 3.436310 5.707171 5.403770 10.242326 6.526814 21 22 23 24 25 21 C 0.000000 22 C 1.385203 0.000000 23 C 2.411816 1.402741 0.000000 24 C 2.790073 2.427806 1.401745 0.000000 25 C 2.415414 2.790016 2.411793 1.386223 0.000000 26 C 8.038715 9.080454 9.035663 7.927225 6.716369 27 C 8.702543 9.610730 9.366150 8.144272 7.059317 28 C 10.085838 10.994174 10.725083 9.481176 8.420628 29 C 10.849309 11.857322 11.714447 10.524967 9.383027 30 C 10.333162 11.441171 11.461185 10.366239 9.135294 31 C 8.979332 10.111183 10.192693 9.150218 7.887610 32 H 7.922819 8.373479 8.107635 7.346569 6.837456 33 H 9.103561 10.068845 10.130471 9.229321 8.171950 34 H 5.108970 6.003741 5.850934 4.734178 3.541318 35 H 6.804337 8.074434 8.403727 7.546529 6.171363 36 H 2.932345 4.252800 5.275535 5.288167 4.291231 37 H 1.085076 2.133078 3.389864 3.874911 3.403885 38 H 2.147335 1.084662 2.159171 3.410175 3.874649 39 H 3.874843 3.410468 2.158384 1.084778 2.148391 40 H 3.397309 3.874184 3.395171 2.143039 1.084191 41 H 8.253290 9.046860 8.671145 7.397522 6.413866 42 H 11.926513 12.923487 12.751658 11.541535 10.421496 43 H 11.064678 12.224887 12.327786 11.278519 10.014884 44 H 7.098104 8.256958 8.570622 7.793872 6.557331 45 H 5.426003 6.527680 6.827926 6.109300 4.918567 46 H 6.442097 7.429287 7.308234 6.150783 4.920435 47 H 6.779019 7.935143 8.090050 7.124713 5.812744 48 H 7.832579 8.935469 8.935621 7.822567 6.540387 26 27 28 29 30 26 C 0.000000 27 C 1.395911 0.000000 28 C 2.410304 1.386701 0.000000 29 C 2.829280 2.430473 1.386428 0.000000 30 C 2.445868 2.787276 2.383030 1.391386 0.000000 31 C 1.396728 2.380961 2.724299 2.396730 1.385629 32 H 5.638286 5.629424 6.454812 7.218826 7.226493 33 H 3.163240 3.683946 4.097668 4.094857 3.621591 34 H 3.196218 3.611384 4.996521 5.879398 5.636228 35 H 2.765112 4.043005 5.001111 5.058357 4.105297 36 H 7.302315 8.314190 9.602143 10.032831 9.218691 37 H 8.341803 9.146915 10.517384 11.167281 10.526684 38 H 10.058673 10.634542 12.020283 12.854098 12.391844 39 H 8.150256 8.182487 9.464986 10.601097 10.584244 40 H 5.897471 6.123898 7.462351 8.473570 8.317777 41 H 2.147496 1.082750 2.148322 3.405875 3.869937 42 H 3.913246 3.406977 2.148860 1.084163 2.164793 43 H 3.413056 3.871190 3.380956 2.164689 1.084449 44 H 2.742014 3.991975 4.931936 4.989358 4.054721 45 H 3.462761 4.491335 5.717433 6.141308 5.436165 46 H 3.324127 3.653950 4.733633 5.438517 5.221745 47 H 4.007964 4.727079 5.638554 5.959000 5.404780 48 H 2.666615 3.192122 3.927456 4.234302 3.845798 31 32 33 34 35 31 C 0.000000 32 H 6.485879 0.000000 33 H 3.118424 4.162490 0.000000 34 H 4.435592 5.020109 4.971537 0.000000 35 H 2.833863 7.123858 4.783823 3.479599 0.000000 36 H 7.858930 8.741184 8.550640 5.223977 5.207010 37 H 9.149360 8.377509 9.278932 5.637159 6.817710 38 H 11.045738 9.127330 10.908427 7.027141 8.943017 39 H 9.445603 7.402195 9.505414 5.022515 8.084623 40 H 7.129640 6.475876 7.585961 2.757327 5.630156 41 H 3.369531 5.288574 4.240780 3.171406 4.523045 42 H 3.390734 8.002092 4.862020 6.933426 6.065334 43 H 2.136356 8.015604 4.126203 6.557514 4.577488 44 H 2.809098 5.155181 2.682101 3.643058 2.561364 45 H 4.107630 4.597734 3.789301 2.556657 3.021120 46 H 4.247832 7.419807 6.259208 2.651604 3.062893 47 H 4.427761 8.597276 6.840039 3.881777 2.513499 48 H 3.064319 7.889436 5.745004 3.746691 2.475770 36 37 38 39 40 36 H 0.000000 37 H 2.312868 0.000000 38 H 4.712844 2.457188 0.000000 39 H 6.302138 4.959648 4.305822 0.000000 40 H 4.763129 4.300683 4.958828 2.472909 0.000000 41 H 8.210928 8.808436 10.092383 7.334079 5.433702 42 H 11.095616 12.250391 13.925607 11.576177 9.491745 43 H 9.731315 11.175110 13.144397 11.548656 9.238903 44 H 6.034501 7.109537 9.064472 8.308927 6.115131 45 H 4.830495 5.527220 7.346030 6.681095 4.607107 46 H 5.808967 6.878076 8.454569 6.377224 4.041243 47 H 5.372688 6.965348 8.864410 7.543116 5.155849 48 H 6.703280 8.112590 9.924791 8.087698 5.702729 41 42 43 44 45 41 H 0.000000 42 H 4.291290 0.000000 43 H 4.953930 2.522943 0.000000 44 H 4.477062 5.989583 4.533648 0.000000 45 H 4.567109 7.200579 6.087149 1.772235 0.000000 46 H 3.494830 6.393029 6.056472 4.767275 4.408127 47 H 4.896583 6.872472 5.984039 4.909722 4.823197 48 H 3.556776 5.130748 4.542092 4.415796 4.737552 46 47 48 46 H 0.000000 47 H 1.775401 0.000000 48 H 1.774650 1.771091 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2295883 0.0722157 0.0655256 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2351373795 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-53453.chk" B after Tr= -0.000017 -0.000007 0.000011 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40649283. Iteration 1 A*A^-1 deviation from unit magnitude is 3.00D-15 for 1507. Iteration 1 A*A^-1 deviation from orthogonality is 2.74D-15 for 1100 308. Iteration 1 A^-1*A deviation from unit magnitude is 3.00D-15 for 2397. Iteration 1 A^-1*A deviation from orthogonality is 1.77D-15 for 2461 2214. Error on total polarization charges = 0.00935 SCF Done: E(RAPF) = -1794.20712089 A.U. after 3 cycles NFock= 3 Conv=0.64D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000033 0.000000259 -0.000000093 2 9 0.000000294 0.000000784 0.000000478 3 9 0.000000017 0.000000691 0.000000050 4 8 -0.000000001 0.000000037 -0.000000058 5 7 0.000000120 0.000000110 0.000000297 6 7 0.000000576 -0.000000444 0.000000433 7 7 0.000000463 -0.000000276 0.000000774 8 7 -0.000000247 0.000000042 -0.000000332 9 7 -0.000000514 -0.000001609 -0.000000929 10 6 0.000000543 -0.000000248 0.000000480 11 6 0.000000714 0.000000070 0.000000639 12 6 0.000000115 -0.000000050 0.000000368 13 6 -0.000000003 0.000000422 -0.000000000 14 6 -0.000000086 0.000000490 0.000000058 15 6 -0.000000195 0.000000575 -0.000000206 16 6 0.000000044 0.000000166 -0.000000123 17 6 -0.000000206 -0.000000079 -0.000000123 18 6 -0.000000155 -0.000000289 -0.000000191 19 6 -0.000000278 -0.000001492 -0.000000649 20 6 -0.000000196 -0.000000570 -0.000000296 21 6 -0.000000170 -0.000000754 -0.000000307 22 6 -0.000000136 -0.000001085 -0.000000528 23 6 -0.000000479 -0.000001038 -0.000000700 24 6 -0.000000367 -0.000000924 -0.000000576 25 6 -0.000000198 -0.000000703 -0.000000485 26 6 0.000000099 0.000000523 0.000000190 27 6 -0.000000077 0.000000558 0.000000162 28 6 0.000000050 0.000000659 0.000000353 29 6 0.000000149 0.000000988 0.000000270 30 6 0.000000181 0.000001018 0.000000419 31 6 0.000000250 0.000000696 0.000000578 32 1 0.000000452 -0.000000634 0.000000496 33 1 0.000000516 0.000000251 0.000000732 34 1 -0.000000058 -0.000000083 -0.000000067 35 1 0.000000016 0.000000567 0.000000143 36 1 -0.000000088 -0.000000208 -0.000000129 37 1 -0.000000135 -0.000000666 -0.000000280 38 1 -0.000000209 -0.000001198 -0.000000514 39 1 -0.000000441 -0.000000985 -0.000000707 40 1 -0.000000346 -0.000000458 -0.000000528 41 1 -0.000000053 0.000000330 -0.000000056 42 1 0.000000154 0.000001143 0.000000383 43 1 0.000000262 0.000001197 0.000000571 44 1 0.000000361 0.000000322 0.000000440 45 1 0.000000246 -0.000000042 0.000000332 46 1 -0.000000372 0.000000446 -0.000000358 47 1 -0.000000344 0.000000699 -0.000000285 48 1 -0.000000235 0.000000794 -0.000000125 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001609 RMS 0.000000500 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000240 RMS 0.000000049 Search for a local minimum. Step number 130 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 130 DE= -4.46D-11 DEPred=-9.93D-12 R= 4.49D+00 Trust test= 4.49D+00 RLast= 6.77D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 -1 0 -1 0 0 -1 0 -1 -1 -1 0 -1 0 0 -1 0 ITU= -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 -1 -1 0 0 -1 -1 0 -1 -1 0 0 -1 0 ITU= -1 0 0 -1 -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 0 ITU= -1 -1 0 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 Eigenvalues --- 0.00222 0.00286 0.00302 0.00402 0.00504 Eigenvalues --- 0.00813 0.00948 0.01268 0.01473 0.01637 Eigenvalues --- 0.01795 0.01929 0.02049 0.02068 0.02079 Eigenvalues --- 0.02129 0.02143 0.02154 0.02175 0.02186 Eigenvalues --- 0.02195 0.02202 0.02213 0.02229 0.02234 Eigenvalues --- 0.02255 0.02268 0.02290 0.02305 0.02413 Eigenvalues --- 0.02476 0.02502 0.03123 0.04586 0.04694 Eigenvalues --- 0.04884 0.05088 0.05497 0.05563 0.05582 Eigenvalues --- 0.05801 0.06104 0.06284 0.06627 0.07318 Eigenvalues --- 0.07400 0.08459 0.08638 0.09900 0.12600 Eigenvalues --- 0.15078 0.15507 0.15784 0.15944 0.15959 Eigenvalues --- 0.15994 0.16001 0.16002 0.16011 0.16021 Eigenvalues --- 0.16026 0.16121 0.16191 0.16967 0.18637 Eigenvalues --- 0.19119 0.19349 0.20690 0.21998 0.22062 Eigenvalues --- 0.22355 0.22818 0.23015 0.23409 0.23760 Eigenvalues --- 0.23982 0.24477 0.24678 0.24852 0.24981 Eigenvalues --- 0.25087 0.25173 0.25808 0.26404 0.26583 Eigenvalues --- 0.27226 0.28521 0.29405 0.30088 0.31096 Eigenvalues --- 0.32188 0.33623 0.34445 0.34502 0.34532 Eigenvalues --- 0.34671 0.34741 0.34816 0.34997 0.35354 Eigenvalues --- 0.35415 0.35439 0.35466 0.35496 0.35577 Eigenvalues --- 0.35686 0.35982 0.36126 0.36543 0.37110 Eigenvalues --- 0.39627 0.40892 0.41299 0.42137 0.42340 Eigenvalues --- 0.42872 0.44216 0.45320 0.45568 0.46570 Eigenvalues --- 0.46785 0.46879 0.47225 0.47366 0.47549 Eigenvalues --- 0.47935 0.48504 0.49181 0.51298 0.51475 Eigenvalues --- 0.52637 0.53756 0.54057 0.56218 0.59269 Eigenvalues --- 0.65091 0.67583 1.26679 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 130 129 128 127 126 125 124 123 122 121 RFO step: Lambda=-3.33084310D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.21648123D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002232 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28399 -0.00000 0.00000 0.00000 0.00000 3.28399 R2 3.24078 0.00000 0.00000 0.00000 0.00000 3.24078 R3 2.56039 -0.00000 0.00000 -0.00000 -0.00000 2.56039 R4 2.54003 0.00000 0.00000 0.00000 0.00000 2.54003 R5 2.65202 0.00000 0.00000 0.00000 0.00000 2.65202 R6 1.84701 0.00000 0.00000 0.00000 0.00000 1.84701 R7 2.55187 0.00000 0.00000 0.00000 0.00000 2.55187 R8 2.54375 0.00000 0.00000 -0.00000 -0.00000 2.54375 R9 2.73198 0.00000 0.00000 0.00000 0.00000 2.73198 R10 2.49770 0.00000 0.00000 -0.00000 -0.00000 2.49770 R11 2.56659 -0.00000 0.00000 -0.00000 -0.00000 2.56659 R12 2.49785 -0.00000 0.00000 -0.00000 -0.00000 2.49785 R13 2.46561 -0.00000 0.00000 -0.00000 -0.00000 2.46561 R14 2.60519 0.00000 0.00000 0.00000 0.00000 2.60519 R15 2.19787 -0.00000 0.00000 -0.00000 -0.00000 2.19787 R16 2.04441 -0.00000 0.00000 -0.00000 -0.00000 2.04441 R17 2.04293 -0.00000 0.00000 0.00000 0.00000 2.04293 R18 2.93706 -0.00000 0.00000 -0.00000 -0.00000 2.93706 R19 2.06209 0.00000 0.00000 0.00000 0.00000 2.06209 R20 2.06233 0.00000 0.00000 0.00000 0.00000 2.06233 R21 2.95973 -0.00000 0.00000 0.00000 0.00000 2.95973 R22 2.88182 -0.00000 0.00000 -0.00000 -0.00000 2.88182 R23 2.89967 0.00000 0.00000 -0.00000 -0.00000 2.89967 R24 2.84265 -0.00000 0.00000 -0.00000 -0.00000 2.84265 R25 2.06638 -0.00000 0.00000 -0.00000 -0.00000 2.06638 R26 2.06435 -0.00000 0.00000 -0.00000 -0.00000 2.06435 R27 2.06555 0.00000 0.00000 0.00000 0.00000 2.06555 R28 2.06492 -0.00000 0.00000 -0.00000 -0.00000 2.06492 R29 2.59246 0.00000 0.00000 0.00000 0.00000 2.59246 R30 2.04197 0.00000 0.00000 0.00000 0.00000 2.04197 R31 2.77702 0.00000 0.00000 0.00000 0.00000 2.77702 R32 2.70086 0.00000 0.00000 0.00000 0.00000 2.70086 R33 2.65142 0.00000 0.00000 -0.00000 -0.00000 2.65142 R34 2.65026 0.00000 0.00000 0.00000 0.00000 2.65026 R35 2.61765 0.00000 0.00000 0.00000 0.00000 2.61765 R36 2.05050 0.00000 0.00000 0.00000 0.00000 2.05050 R37 2.65080 -0.00000 0.00000 -0.00000 -0.00000 2.65080 R38 2.04971 -0.00000 0.00000 -0.00000 -0.00000 2.04971 R39 2.64891 -0.00000 0.00000 0.00000 0.00000 2.64891 R40 2.61958 -0.00000 0.00000 -0.00000 -0.00000 2.61958 R41 2.04993 -0.00000 0.00000 -0.00000 -0.00000 2.04993 R42 2.04882 0.00000 0.00000 0.00000 0.00000 2.04882 R43 2.63789 -0.00000 0.00000 -0.00000 -0.00000 2.63789 R44 2.63943 -0.00000 0.00000 -0.00000 -0.00000 2.63943 R45 2.62049 -0.00000 0.00000 -0.00000 -0.00000 2.62049 R46 2.04610 -0.00000 0.00000 -0.00000 -0.00000 2.04610 R47 2.61997 0.00000 0.00000 0.00000 0.00000 2.61997 R48 2.62934 0.00000 0.00000 0.00000 0.00000 2.62934 R49 2.04877 0.00000 0.00000 0.00000 0.00000 2.04877 R50 2.61846 0.00000 0.00000 0.00000 0.00000 2.61846 R51 2.04931 0.00000 0.00000 0.00000 0.00000 2.04931 A1 1.56409 0.00000 0.00000 -0.00000 -0.00000 1.56409 A2 1.85758 0.00000 0.00000 0.00000 0.00000 1.85758 A3 1.91338 -0.00000 0.00000 -0.00000 -0.00000 1.91338 A4 2.11061 0.00000 0.00000 0.00000 0.00000 2.11061 A5 2.25878 0.00000 0.00000 0.00000 0.00000 2.25878 A6 1.78733 0.00000 0.00000 0.00000 0.00000 1.78733 A7 1.78476 0.00000 0.00000 0.00000 0.00000 1.78476 A8 1.96107 0.00000 0.00000 0.00000 0.00000 1.96107 A9 2.01072 -0.00000 0.00000 -0.00000 -0.00000 2.01072 A10 2.12132 0.00000 0.00000 0.00000 0.00000 2.12132 A11 2.15113 0.00000 0.00000 -0.00000 -0.00000 2.15113 A12 1.92858 0.00000 0.00000 0.00000 0.00000 1.92858 A13 2.14607 -0.00000 0.00000 -0.00000 -0.00000 2.14607 A14 2.20848 0.00000 0.00000 0.00000 0.00000 2.20848 A15 1.96939 0.00000 0.00000 0.00000 0.00000 1.96939 A16 1.89858 -0.00000 0.00000 -0.00000 -0.00000 1.89858 A17 1.85784 -0.00000 0.00000 0.00000 0.00000 1.85784 A18 1.92835 -0.00000 0.00000 -0.00000 -0.00000 1.92835 A19 1.91199 -0.00000 0.00000 0.00000 0.00000 1.91199 A20 1.89515 0.00000 0.00000 0.00000 0.00000 1.89515 A21 1.91794 0.00000 0.00000 0.00000 0.00000 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-0.00000 0.00000 -0.00000 -0.00000 0.00008 D104 3.14111 -0.00000 0.00000 -0.00000 -0.00000 3.14111 D105 -0.01083 -0.00000 0.00000 0.00000 0.00000 -0.01083 D106 3.12856 0.00000 0.00000 0.00000 0.00000 3.12856 D107 -3.13886 0.00000 0.00000 0.00000 0.00000 -3.13885 D108 0.00054 0.00000 0.00000 0.00000 0.00000 0.00054 D109 3.14109 -0.00000 0.00000 0.00000 0.00000 3.14109 D110 -0.00063 -0.00000 0.00000 -0.00000 -0.00000 -0.00063 D111 0.00006 -0.00000 0.00000 -0.00000 -0.00000 0.00006 D112 3.14153 -0.00000 0.00000 -0.00000 -0.00000 3.14153 D113 -3.14116 0.00000 0.00000 0.00000 0.00000 -3.14116 D114 0.00016 0.00000 0.00000 0.00000 0.00000 0.00016 D115 0.00055 0.00000 0.00000 0.00000 0.00000 0.00055 D116 -3.14131 0.00000 0.00000 0.00000 0.00000 -3.14131 D117 0.00006 -0.00000 0.00000 -0.00000 -0.00000 0.00006 D118 -3.14080 -0.00000 0.00000 -0.00000 -0.00000 -3.14080 D119 -3.14126 0.00000 0.00000 -0.00000 -0.00000 -3.14126 D120 0.00106 0.00000 0.00000 -0.00000 -0.00000 0.00106 D121 3.13882 0.00000 0.00000 -0.00000 -0.00000 3.13882 D122 -0.00061 -0.00000 0.00000 -0.00000 -0.00000 -0.00061 D123 -0.00349 0.00000 0.00000 -0.00000 -0.00000 -0.00349 D124 3.14026 -0.00000 0.00000 -0.00000 -0.00000 3.14026 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=-1.007657D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965000 7.977812 6.696179 2 9 0 -2.000557 10.814026 2.790444 3 9 0 2.384599 9.355886 -0.047428 4 8 0 1.084290 8.430111 4.473326 5 7 0 1.112225 11.209737 5.093616 6 7 0 2.117103 10.937285 5.953588 7 7 0 2.694582 12.634688 4.573028 8 7 0 -0.488042 7.380425 6.491696 9 7 0 3.764717 4.202449 11.976108 10 6 0 3.038842 11.816514 5.601005 11 6 0 1.474404 12.219257 4.280183 12 6 0 -0.110573 10.438700 5.111382 13 6 0 -0.053997 9.196426 4.179093 14 6 0 -1.351648 8.342112 4.377329 15 6 0 -1.365895 7.116372 3.454367 16 6 0 -1.473548 7.894168 5.808169 17 6 0 -2.183205 7.277928 8.052649 18 6 0 -0.863211 7.031637 7.771602 19 6 0 2.980863 4.684890 11.265095 20 6 0 0.124513 6.436283 8.682368 21 6 0 -0.109824 6.366597 10.063977 22 6 0 0.820477 5.791132 10.913783 23 6 0 2.016709 5.277011 10.391873 24 6 0 2.266409 5.348546 9.014404 25 6 0 1.326429 5.923397 8.173216 26 6 0 0.067776 9.647530 2.727445 27 6 0 1.184461 9.289988 1.969986 28 6 0 1.297017 9.716453 0.655301 29 6 0 0.330569 10.498860 0.042114 30 6 0 -0.788110 10.862852 0.785096 31 6 0 -0.898399 10.436315 2.098820 32 1 0 3.991802 11.872409 6.110078 33 1 0 0.826363 12.616682 3.511543 34 1 0 0.907649 7.989447 5.327674 35 1 0 -2.211409 8.975221 4.141362 36 1 0 -2.733397 7.070035 8.959116 37 1 0 -1.019800 6.781022 10.485385 38 1 0 0.631598 5.744573 11.980858 39 1 0 3.191732 4.951449 8.610876 40 1 0 1.515232 5.972292 7.106710 41 1 0 1.959314 8.679509 2.416379 42 1 0 0.452556 10.813421 -0.988216 43 1 0 -1.576570 11.472904 0.358250 44 1 0 -0.940318 11.089420 4.830617 45 1 0 -0.256502 10.114574 6.143206 46 1 0 -0.483912 6.497372 3.634080 47 1 0 -2.259239 6.513433 3.636406 48 1 0 -1.368431 7.423861 2.405819 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.922299 0.000000 3 F 8.717427 5.423033 0.000000 4 O 4.641379 4.246342 4.794276 0.000000 5 N 5.444016 3.892377 5.611242 2.848132 0.000000 6 N 5.927705 5.193823 6.211648 3.089304 1.350393 7 N 7.630539 5.341979 5.674086 4.503493 2.192111 8 N 2.556170 5.270350 7.410443 2.765482 4.379397 9 N 9.349872 12.701487 13.154014 9.019400 10.173815 10 C 7.209796 5.856601 6.195767 4.069356 2.082661 11 C 6.598121 4.033528 5.268355 3.814068 1.346097 12 C 4.088435 3.016565 5.831955 2.422652 1.445700 13 C 4.036667 2.886879 4.882178 1.403391 2.499969 14 C 2.848277 3.008263 5.879265 2.439416 3.847988 15 C 3.715986 3.810018 5.598589 2.961012 5.058048 16 C 1.737811 4.232018 7.163096 2.934549 4.264951 17 C 1.714949 6.342566 9.528588 4.981526 5.922403 18 C 2.543481 6.357040 8.779957 4.077637 5.341393 19 C 8.189726 11.584496 12.253445 7.984473 9.173472 20 C 3.983259 7.641684 9.478472 4.755267 6.053146 21 C 4.700012 8.732627 10.835060 6.077778 7.046552 22 C 6.074503 9.958731 11.631943 6.965149 7.957433 23 C 6.765346 10.226372 11.213901 6.770573 8.005427 24 C 6.297209 9.317518 9.909063 5.613808 7.145507 25 C 4.981829 7.997582 8.971103 4.475649 6.121700 26 C 5.266549 2.375434 3.626658 2.358708 3.021610 27 C 6.424697 3.624939 2.348326 2.648798 3.667113 28 C 7.594726 4.078909 1.344125 4.034506 4.686436 29 C 7.841749 3.617567 2.352329 4.948076 5.160814 30 C 6.928434 2.343892 3.609727 4.798661 4.721752 31 C 5.608100 1.354903 4.068389 3.687029 3.689118 32 H 7.994278 6.931703 6.843309 4.793954 3.124786 33 H 6.784943 3.429436 5.072196 4.303362 2.136391 34 H 4.107354 4.782619 5.739360 0.977393 3.235259 35 H 2.844260 2.291428 6.230102 3.356930 4.116600 36 H 2.449201 7.253071 10.608339 6.045400 6.846023 37 H 4.424273 8.742947 11.364859 6.579631 7.295904 38 H 6.771315 10.820873 12.680468 7.986244 8.805289 39 H 7.122519 9.757412 9.747654 5.801873 7.474064 40 H 4.925761 7.377894 7.961546 3.627851 5.625459 41 H 6.561854 4.514052 2.590116 2.249199 3.779842 42 H 8.875262 4.505112 2.596590 5.992302 6.130326 43 H 7.369718 2.555279 4.509679 5.768241 5.451840 44 H 4.154728 2.315654 6.152685 3.361341 2.072818 45 H 3.493922 3.843433 6.773108 2.724636 2.043144 46 H 4.209982 4.652465 5.472930 2.626609 5.185005 47 H 3.464782 4.390634 6.573843 3.943765 5.962005 48 H 4.611191 3.469977 4.882251 3.361988 5.264101 6 7 8 9 10 6 N 0.000000 7 N 2.262875 0.000000 8 N 4.441576 6.435656 0.000000 9 N 9.183867 11.271799 7.633103 0.000000 10 C 1.321727 1.358182 5.736823 9.957050 0.000000 11 C 2.203814 1.321808 5.670651 11.346454 2.086681 12 C 2.433195 3.602928 3.376506 10.051525 3.472307 13 C 3.300470 4.419448 2.972270 10.015779 4.295620 14 C 4.609962 5.902244 2.478146 10.052634 5.731078 15 C 5.742539 6.941952 3.172651 10.365047 6.789779 16 C 4.708979 6.432062 1.304747 8.894475 5.982423 17 C 6.024085 8.037129 2.306655 7.760792 7.340238 18 C 5.238467 7.367696 1.378609 6.862937 6.544659 19 C 8.249281 10.395432 6.487260 1.163064 9.107434 20 C 5.628115 7.868428 2.462858 5.393498 6.850913 21 C 6.538019 8.792280 3.732571 4.832375 7.715816 22 C 7.264135 9.515866 4.877799 3.510128 8.333786 23 C 7.193550 9.404992 5.090138 2.592299 8.170819 24 C 6.373765 8.543829 4.252009 3.511433 7.354084 25 C 5.539945 7.737870 2.871017 4.834140 6.654131 26 C 4.033758 4.385134 4.429253 11.351390 4.667876 27 C 4.410498 4.499257 5.185514 11.517953 4.796494 28 C 5.498619 5.081129 6.535058 12.831776 5.648380 29 C 6.191078 5.538908 7.210539 13.923304 6.322359 30 C 5.929512 5.442149 6.691982 13.795940 6.224790 31 C 4.919701 4.885086 5.366956 12.576429 5.447211 32 H 2.100819 2.150900 6.355514 9.658684 1.081856 33 H 3.232641 2.148794 6.166633 12.291546 3.146614 34 H 3.247198 5.033973 1.916719 8.167366 4.388979 35 H 5.086244 6.135698 3.322265 10.948822 6.145620 36 H 6.893198 8.925587 3.350541 7.716915 8.192968 37 H 6.903033 9.111422 4.073278 5.635859 8.104686 38 H 8.093143 10.324995 5.836137 3.492077 9.130488 39 H 6.636734 8.693879 4.891991 3.494868 7.497454 40 H 5.132553 7.224814 2.524715 5.648324 6.224426 41 H 4.199321 4.564559 4.928020 10.709434 4.598698 42 H 7.139657 6.266668 8.283675 14.924780 7.149328 43 H 6.725913 6.112024 7.453351 14.709300 6.993323 44 H 3.260679 3.958118 4.089057 10.982977 4.117751 45 H 2.519288 4.186327 2.765977 9.227469 3.748316 46 H 5.644309 6.975034 2.990948 9.638826 6.676216 47 H 6.640194 7.930156 3.470086 10.544161 7.749322 48 H 6.089315 6.953962 4.179877 11.327716 6.994903 11 12 13 14 15 11 C 0.000000 12 C 2.524565 0.000000 13 C 3.388766 1.554223 0.000000 14 C 4.798777 2.544559 1.566221 0.000000 15 C 5.898195 3.919106 2.563772 1.534438 0.000000 16 C 5.452665 2.969487 2.522873 1.504266 2.481318 17 C 7.212928 4.789293 4.818568 3.915603 4.673145 18 C 6.675766 4.387631 4.271681 3.671104 4.347227 19 C 10.383886 8.973933 8.931727 8.921168 9.263578 20 C 7.392174 5.369036 5.284860 4.934025 5.478670 21 C 8.379480 6.411725 6.530154 6.146768 6.769551 22 C 9.260294 7.492302 7.597156 7.345124 7.885389 23 C 9.265076 7.684526 7.632056 7.544231 7.934371 24 C 8.381335 6.840561 6.600810 6.599563 6.872615 25 C 7.403746 5.641609 5.345214 5.237464 5.562313 26 C 3.317134 2.518117 1.524993 2.537912 2.998431 27 C 3.741883 3.586785 2.534301 3.622929 3.665012 28 C 4.408544 4.728595 3.809564 4.770507 4.656855 29 C 4.714801 5.088782 4.354173 5.125964 5.095360 30 C 4.378863 4.399513 3.851638 4.424459 4.636265 31 C 3.683397 3.113873 2.564737 3.127735 3.616363 32 H 3.131471 4.458968 5.220927 6.634596 7.640524 33 H 1.081069 2.860235 3.594275 4.874964 5.921375 34 H 4.394285 2.661277 1.923746 2.476278 3.072546 35 H 4.912053 2.737923 2.169052 1.093480 2.154570 36 H 8.130959 5.747362 5.877869 4.951786 5.672254 37 H 8.619744 6.563932 6.821750 6.313119 7.047513 38 H 10.096150 8.353163 8.558789 8.276118 8.864133 39 H 8.632795 7.298054 6.942282 7.075437 7.214460 40 H 6.856784 5.154937 4.629089 4.613520 4.790555 41 H 4.029729 3.826516 2.725396 3.862852 3.818093 42 H 5.547663 6.136988 5.438046 6.176697 6.059000 43 H 5.024643 5.080452 4.701002 5.099553 5.348803 44 H 2.722203 1.091211 2.189401 2.814670 4.226144 45 H 3.300997 1.091336 2.177556 2.731170 4.177299 46 H 6.082139 4.225620 2.786890 2.169896 1.092406 47 H 6.849158 4.711692 3.515118 2.171809 1.093040 48 H 5.881392 4.241643 2.830940 2.174929 1.092708 16 17 18 19 20 16 C 0.000000 17 C 2.433321 0.000000 18 C 2.229695 1.371871 0.000000 19 C 7.740754 6.611449 5.699879 0.000000 20 C 3.597256 2.535839 1.469538 4.230436 0.000000 21 C 4.722830 3.029006 2.502969 3.717952 1.403073 22 C 5.979348 4.406672 3.774514 2.452439 2.424829 23 C 6.327855 5.207199 4.270653 1.429236 2.801201 24 C 5.545034 4.944346 3.764555 2.452854 2.425105 25 C 4.161400 3.763884 2.486768 3.718974 1.402459 26 C 3.865335 6.248177 5.757877 10.295889 6.765828 27 C 4.872882 7.237979 6.553767 10.527726 7.370427 28 C 6.127708 8.531067 7.906742 11.862533 8.750320 29 C 6.579259 8.992337 8.555217 12.914395 9.549921 30 C 5.874876 8.222851 7.968382 12.735884 9.099137 31 C 4.533495 6.861065 6.616156 11.495571 7.771082 32 H 6.766653 7.938107 7.054423 8.902620 7.150110 33 H 5.732907 7.627675 7.224645 11.299237 8.088718 34 H 2.431060 4.181522 3.166407 7.104314 3.778836 35 H 2.119283 4.263773 4.332874 9.803785 5.702936 36 H 3.492117 1.080562 2.215685 6.607512 2.940388 37 H 4.829216 2.742012 2.729825 4.583342 2.163138 38 H 6.866912 5.070022 4.648529 2.674750 3.408171 39 H 6.187051 5.883373 4.634018 2.675891 3.408471 40 H 3.783202 4.034591 2.687245 4.593217 2.152228 41 H 4.889329 7.133893 6.273798 9.762188 6.903708 42 H 7.643478 10.059034 9.631591 13.931792 10.620129 43 H 6.520704 8.784622 8.671304 13.631089 9.876851 44 H 3.383723 5.143319 5.012080 9.889195 6.133640 45 H 2.554145 3.924884 3.538964 8.136077 4.485793 46 H 2.767143 4.797980 4.189081 8.574505 5.085187 47 H 2.690780 4.482570 4.395143 9.433935 5.581215 48 H 3.436310 5.707175 5.403769 10.242319 6.526812 21 22 23 24 25 21 C 0.000000 22 C 1.385203 0.000000 23 C 2.411816 1.402740 0.000000 24 C 2.790074 2.427806 1.401745 0.000000 25 C 2.415415 2.790016 2.411793 1.386223 0.000000 26 C 8.038704 9.080445 9.035664 7.927237 6.716382 27 C 8.702533 9.610721 9.366152 8.144285 7.059330 28 C 10.085828 10.994166 10.725085 9.481188 8.420640 29 C 10.849299 11.857314 11.714448 10.524979 9.383039 30 C 10.333151 11.441162 11.461186 10.366251 9.135305 31 C 8.979320 10.111173 10.192694 9.150229 7.887621 32 H 7.922791 8.373459 8.107653 7.346624 6.837507 33 H 9.103538 10.068829 10.130480 9.229356 8.171984 34 H 5.108959 6.003732 5.850935 4.734191 3.541334 35 H 6.804334 8.074431 8.403727 7.546533 6.171367 36 H 2.932351 4.252803 5.275532 5.288160 4.291224 37 H 1.085076 2.133079 3.389865 3.874912 3.403885 38 H 2.147336 1.084662 2.159171 3.410175 3.874649 39 H 3.874844 3.410468 2.158383 1.084778 2.148391 40 H 3.397309 3.874184 3.395172 2.143040 1.084191 41 H 8.253281 9.046852 8.671147 7.397537 6.413881 42 H 11.926503 12.923479 12.751660 11.541547 10.421507 43 H 11.064667 12.224877 12.327787 11.278530 10.014895 44 H 7.098087 8.256946 8.570629 7.793895 6.557355 45 H 5.425983 6.527667 6.827933 6.109327 4.918595 46 H 6.442098 7.429285 7.308225 6.150768 4.920420 47 H 6.779028 7.935149 8.090044 7.124697 5.812728 48 H 7.832579 8.935467 8.935615 7.822556 6.540377 26 27 28 29 30 26 C 0.000000 27 C 1.395910 0.000000 28 C 2.410304 1.386701 0.000000 29 C 2.829280 2.430473 1.386428 0.000000 30 C 2.445868 2.787276 2.383030 1.391386 0.000000 31 C 1.396727 2.380960 2.724299 2.396730 1.385629 32 H 5.638286 5.629424 6.454812 7.218826 7.226493 33 H 3.163247 3.683956 4.097678 4.094865 3.621597 34 H 3.196219 3.611384 4.996521 5.879398 5.636228 35 H 2.765112 4.043005 5.001110 5.058356 4.105295 36 H 7.302313 8.314189 9.602142 10.032829 9.218688 37 H 8.341781 9.146895 10.517364 11.167261 10.526662 38 H 10.058658 10.634527 12.020268 12.854084 12.391829 39 H 8.150278 8.182510 9.465009 10.601118 10.584265 40 H 5.897496 6.123924 7.462375 8.473592 8.317798 41 H 2.147496 1.082750 2.148322 3.405875 3.869937 42 H 3.913246 3.406977 2.148860 1.084163 2.164793 43 H 3.413056 3.871190 3.380956 2.164690 1.084449 44 H 2.742012 3.991973 4.931933 4.989355 4.054718 45 H 3.462761 4.491334 5.717432 6.141307 5.436163 46 H 3.324130 3.653954 4.733637 5.438521 5.221748 47 H 4.007964 4.727080 5.638554 5.958999 5.404778 48 H 2.666615 3.192121 3.927455 4.234302 3.845799 31 32 33 34 35 31 C 0.000000 32 H 6.485878 0.000000 33 H 3.118428 4.162490 0.000000 34 H 4.435591 5.020114 4.971543 0.000000 35 H 2.833861 7.123859 4.783825 3.479600 0.000000 36 H 7.858926 8.741174 8.550628 5.223975 5.207011 37 H 9.149337 8.377451 9.278885 5.637139 6.817702 38 H 11.045723 9.127289 10.908396 7.027127 8.943013 39 H 9.445623 7.402283 9.505470 5.022537 8.084629 40 H 7.129662 6.475960 7.586019 2.757361 5.630162 41 H 3.369531 5.288575 4.240790 3.171407 4.523046 42 H 3.390734 8.002093 4.862028 6.933426 6.065332 43 H 2.136356 8.015603 4.126206 6.557514 4.577486 44 H 2.809095 5.155181 2.682097 3.643059 2.561364 45 H 4.107628 4.597735 3.789300 2.556660 3.021121 46 H 4.247834 7.419812 6.259217 2.651602 3.062893 47 H 4.427760 8.597278 6.840043 3.881776 2.513497 48 H 3.064320 7.889436 5.745010 3.746687 2.475770 36 37 38 39 40 36 H 0.000000 37 H 2.312885 0.000000 38 H 4.712851 2.457190 0.000000 39 H 6.302129 4.959649 4.305822 0.000000 40 H 4.763118 4.300682 4.958828 2.472911 0.000000 41 H 8.210929 8.808418 10.092370 7.334104 5.433732 42 H 11.095614 12.250370 13.925593 11.576198 9.491767 43 H 9.731310 11.175088 13.144382 11.548676 9.238922 44 H 6.034493 7.109502 9.064450 8.308964 6.115172 45 H 4.830484 5.527179 7.346006 6.681135 4.607156 46 H 5.808970 6.878082 8.454571 6.377205 4.041219 47 H 5.372697 6.965366 8.864421 7.543092 5.155820 48 H 6.703285 8.112593 9.924792 8.087685 5.702714 41 42 43 44 45 41 H 0.000000 42 H 4.291289 0.000000 43 H 4.953930 2.522943 0.000000 44 H 4.477061 5.989581 4.533645 0.000000 45 H 4.567110 7.200578 6.087147 1.772236 0.000000 46 H 3.494835 6.393033 6.056474 4.767275 4.408127 47 H 4.896585 6.872470 5.984036 4.909720 4.823196 48 H 3.556775 5.130748 4.542092 4.415795 4.737551 46 47 48 46 H 0.000000 47 H 1.775401 0.000000 48 H 1.774650 1.771091 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2295883 0.0722156 0.0655257 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2349453659 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-53453.chk" B after Tr= 0.000015 0.000007 -0.000011 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40649283. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1517. Iteration 1 A*A^-1 deviation from orthogonality is 2.54D-15 for 1362 733. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 3036. Iteration 1 A^-1*A deviation from orthogonality is 2.74D-15 for 1330 708. Error on total polarization charges = 0.00935 SCF Done: E(RAPF) = -1794.20712089 A.U. after 4 cycles NFock= 4 Conv=0.23D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000009 0.000000223 0.000000074 2 9 0.000000213 0.000000838 0.000000459 3 9 -0.000000071 0.000000698 0.000000143 4 8 -0.000000066 0.000000107 -0.000000024 5 7 0.000000532 -0.000000191 0.000000569 6 7 0.000000199 -0.000000277 0.000000417 7 7 0.000000616 -0.000000143 0.000000615 8 7 0.000000022 -0.000000178 -0.000000084 9 7 -0.000000391 -0.000001684 -0.000000816 10 6 0.000000408 -0.000000492 0.000000484 11 6 0.000000373 0.000000088 0.000000617 12 6 0.000000390 0.000000269 0.000000333 13 6 0.000000123 0.000000142 0.000000272 14 6 -0.000000026 0.000000369 -0.000000009 15 6 -0.000000313 0.000000630 -0.000000206 16 6 -0.000000276 0.000000244 -0.000000011 17 6 -0.000000033 -0.000000122 -0.000000212 18 6 -0.000000180 -0.000000207 -0.000000214 19 6 -0.000000432 -0.000001385 -0.000000796 20 6 -0.000000214 -0.000000524 -0.000000443 21 6 -0.000000202 -0.000000769 -0.000000445 22 6 -0.000000384 -0.000000990 -0.000000464 23 6 -0.000000228 -0.000001177 -0.000000590 24 6 -0.000000338 -0.000000899 -0.000000690 25 6 -0.000000404 -0.000000544 -0.000000497 26 6 0.000000078 0.000000533 0.000000229 27 6 0.000000116 0.000000448 0.000000066 28 6 0.000000037 0.000000794 0.000000011 29 6 0.000000124 0.000000950 0.000000442 30 6 0.000000237 0.000000973 0.000000479 31 6 0.000000112 0.000000868 0.000000159 32 1 0.000000522 -0.000000651 0.000000516 33 1 0.000000529 0.000000301 0.000000709 34 1 -0.000000105 -0.000000032 -0.000000149 35 1 0.000000050 0.000000624 0.000000154 36 1 -0.000000137 -0.000000171 -0.000000235 37 1 -0.000000091 -0.000000750 -0.000000275 38 1 -0.000000231 -0.000001224 -0.000000488 39 1 -0.000000399 -0.000000959 -0.000000718 40 1 -0.000000290 -0.000000468 -0.000000449 41 1 -0.000000057 0.000000294 0.000000030 42 1 0.000000157 0.000001131 0.000000434 43 1 0.000000312 0.000001170 0.000000585 44 1 0.000000337 0.000000271 0.000000550 45 1 0.000000246 -0.000000035 0.000000274 46 1 -0.000000297 0.000000438 -0.000000325 47 1 -0.000000320 0.000000690 -0.000000300 48 1 -0.000000238 0.000000782 -0.000000181 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001684 RMS 0.000000499 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000198 RMS 0.000000048 Search for a local minimum. Step number 131 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 131 DE= 4.09D-12 DEPred=-1.01D-11 R=-4.06D-01 Trust test=-4.06D-01 RLast= 6.68D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 -1 -1 0 -1 0 0 -1 0 -1 -1 -1 0 -1 0 0 -1 ITU= 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 -1 -1 0 0 -1 -1 0 -1 -1 0 0 -1 ITU= 0 -1 0 0 -1 -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 ITU= 0 -1 -1 0 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 Eigenvalues --- 0.00222 0.00286 0.00302 0.00402 0.00504 Eigenvalues --- 0.00813 0.00948 0.01268 0.01473 0.01637 Eigenvalues --- 0.01795 0.01929 0.02049 0.02068 0.02079 Eigenvalues --- 0.02129 0.02143 0.02154 0.02175 0.02186 Eigenvalues --- 0.02195 0.02202 0.02213 0.02229 0.02234 Eigenvalues --- 0.02255 0.02268 0.02290 0.02305 0.02413 Eigenvalues --- 0.02476 0.02502 0.03123 0.04586 0.04694 Eigenvalues --- 0.04884 0.05088 0.05497 0.05563 0.05582 Eigenvalues --- 0.05801 0.06104 0.06284 0.06627 0.07318 Eigenvalues --- 0.07400 0.08459 0.08638 0.09900 0.12600 Eigenvalues --- 0.15078 0.15507 0.15784 0.15944 0.15959 Eigenvalues --- 0.15994 0.16001 0.16002 0.16011 0.16021 Eigenvalues --- 0.16026 0.16121 0.16191 0.16967 0.18637 Eigenvalues --- 0.19119 0.19349 0.20690 0.21998 0.22062 Eigenvalues --- 0.22355 0.22818 0.23015 0.23409 0.23760 Eigenvalues --- 0.23982 0.24477 0.24678 0.24852 0.24981 Eigenvalues --- 0.25087 0.25173 0.25808 0.26404 0.26583 Eigenvalues --- 0.27226 0.28521 0.29405 0.30088 0.31096 Eigenvalues --- 0.32188 0.33623 0.34445 0.34502 0.34532 Eigenvalues --- 0.34671 0.34741 0.34816 0.34997 0.35354 Eigenvalues --- 0.35415 0.35439 0.35466 0.35496 0.35577 Eigenvalues --- 0.35686 0.35982 0.36126 0.36543 0.37110 Eigenvalues --- 0.39627 0.40892 0.41299 0.42137 0.42340 Eigenvalues --- 0.42872 0.44216 0.45320 0.45568 0.46570 Eigenvalues --- 0.46785 0.46879 0.47225 0.47366 0.47549 Eigenvalues --- 0.47935 0.48504 0.49181 0.51298 0.51475 Eigenvalues --- 0.52637 0.53756 0.54057 0.56218 0.59269 Eigenvalues --- 0.65091 0.67583 1.26679 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 131 130 129 128 127 126 125 124 123 122 RFO step: Lambda=-3.29107844D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.21648127D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002241 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28399 -0.00000 0.00000 -0.00000 -0.00000 3.28399 R2 3.24078 -0.00000 0.00000 -0.00000 -0.00000 3.24078 R3 2.56039 0.00000 0.00000 0.00000 0.00000 2.56039 R4 2.54003 -0.00000 0.00000 -0.00000 -0.00000 2.54003 R5 2.65202 -0.00000 0.00000 -0.00000 -0.00000 2.65202 R6 1.84701 -0.00000 0.00000 -0.00000 -0.00000 1.84701 R7 2.55187 -0.00000 0.00000 -0.00000 -0.00000 2.55187 R8 2.54375 0.00000 0.00000 0.00000 0.00000 2.54376 R9 2.73198 -0.00000 0.00000 -0.00000 -0.00000 2.73198 R10 2.49770 -0.00000 0.00000 0.00000 0.00000 2.49770 R11 2.56659 0.00000 0.00000 0.00000 0.00000 2.56659 R12 2.49785 0.00000 0.00000 -0.00000 -0.00000 2.49785 R13 2.46561 0.00000 0.00000 0.00000 0.00000 2.46561 R14 2.60519 -0.00000 0.00000 0.00000 0.00000 2.60519 R15 2.19787 0.00000 0.00000 0.00000 0.00000 2.19787 R16 2.04441 0.00000 0.00000 0.00000 0.00000 2.04441 R17 2.04293 0.00000 0.00000 -0.00000 -0.00000 2.04293 R18 2.93706 0.00000 0.00000 0.00000 0.00000 2.93706 R19 2.06209 -0.00000 0.00000 -0.00000 -0.00000 2.06209 R20 2.06233 -0.00000 0.00000 -0.00000 -0.00000 2.06233 R21 2.95973 0.00000 0.00000 -0.00000 -0.00000 2.95973 R22 2.88182 0.00000 0.00000 0.00000 0.00000 2.88182 R23 2.89967 -0.00000 0.00000 0.00000 0.00000 2.89967 R24 2.84265 0.00000 0.00000 0.00000 0.00000 2.84265 R25 2.06638 -0.00000 0.00000 0.00000 0.00000 2.06638 R26 2.06435 0.00000 0.00000 0.00000 0.00000 2.06435 R27 2.06555 -0.00000 0.00000 -0.00000 -0.00000 2.06555 R28 2.06492 0.00000 0.00000 0.00000 0.00000 2.06492 R29 2.59246 -0.00000 0.00000 -0.00000 -0.00000 2.59246 R30 2.04197 -0.00000 0.00000 -0.00000 -0.00000 2.04197 R31 2.77702 -0.00000 0.00000 -0.00000 -0.00000 2.77702 R32 2.70086 0.00000 0.00000 -0.00000 -0.00000 2.70086 R33 2.65142 -0.00000 0.00000 0.00000 0.00000 2.65142 R34 2.65026 -0.00000 0.00000 -0.00000 -0.00000 2.65026 R35 2.61765 -0.00000 0.00000 -0.00000 -0.00000 2.61765 R36 2.05050 -0.00000 0.00000 -0.00000 -0.00000 2.05050 R37 2.65080 0.00000 0.00000 0.00000 0.00000 2.65080 R38 2.04971 0.00000 0.00000 0.00000 0.00000 2.04971 R39 2.64891 0.00000 0.00000 -0.00000 -0.00000 2.64891 R40 2.61958 0.00000 0.00000 0.00000 0.00000 2.61958 R41 2.04993 0.00000 0.00000 0.00000 0.00000 2.04993 R42 2.04882 -0.00000 0.00000 -0.00000 -0.00000 2.04882 R43 2.63789 0.00000 0.00000 0.00000 0.00000 2.63789 R44 2.63943 0.00000 0.00000 0.00000 0.00000 2.63943 R45 2.62049 0.00000 0.00000 0.00000 0.00000 2.62049 R46 2.04610 0.00000 0.00000 0.00000 0.00000 2.04610 R47 2.61997 -0.00000 0.00000 -0.00000 -0.00000 2.61997 R48 2.62934 -0.00000 0.00000 -0.00000 -0.00000 2.62934 R49 2.04877 -0.00000 0.00000 -0.00000 -0.00000 2.04877 R50 2.61846 -0.00000 0.00000 -0.00000 -0.00000 2.61846 R51 2.04931 -0.00000 0.00000 -0.00000 -0.00000 2.04931 A1 1.56409 -0.00000 0.00000 0.00000 0.00000 1.56409 A2 1.85758 -0.00000 0.00000 -0.00000 -0.00000 1.85758 A3 1.91338 0.00000 0.00000 0.00000 0.00000 1.91338 A4 2.11061 -0.00000 0.00000 -0.00000 -0.00000 2.11061 A5 2.25878 -0.00000 0.00000 -0.00000 -0.00000 2.25878 A6 1.78733 -0.00000 0.00000 -0.00000 -0.00000 1.78733 A7 1.78476 -0.00000 0.00000 0.00000 0.00000 1.78476 A8 1.96107 -0.00000 0.00000 -0.00000 -0.00000 1.96107 A9 2.01072 0.00000 0.00000 0.00000 0.00000 2.01072 A10 2.12132 -0.00000 0.00000 -0.00000 -0.00000 2.12132 A11 2.15113 -0.00000 0.00000 0.00000 0.00000 2.15113 A12 1.92858 -0.00000 0.00000 -0.00000 -0.00000 1.92858 A13 2.14607 0.00000 0.00000 0.00000 0.00000 2.14607 A14 2.20848 0.00000 0.00000 0.00000 0.00000 2.20848 A15 1.96939 -0.00000 0.00000 -0.00000 -0.00000 1.96939 A16 1.89858 0.00000 0.00000 0.00000 0.00000 1.89858 A17 1.85784 0.00000 0.00000 -0.00000 -0.00000 1.85784 A18 1.92835 0.00000 0.00000 0.00000 0.00000 1.92835 A19 1.91199 0.00000 0.00000 -0.00000 -0.00000 1.91199 A20 1.89515 -0.00000 0.00000 -0.00000 -0.00000 1.89515 A21 1.91794 -0.00000 0.00000 -0.00000 -0.00000 1.91794 A22 1.92584 -0.00000 0.00000 0.00000 0.00000 1.92584 A23 1.87165 0.00000 0.00000 -0.00000 -0.00000 1.87165 A24 1.90699 0.00000 0.00000 0.00000 0.00000 1.90699 A25 1.91502 0.00000 0.00000 0.00000 0.00000 1.91502 A26 1.92623 -0.00000 0.00000 -0.00000 -0.00000 1.92623 A27 1.94689 -0.00000 0.00000 -0.00000 -0.00000 1.94689 A28 1.92833 0.00000 0.00000 0.00000 0.00000 1.92833 A29 1.88421 0.00000 0.00000 -0.00000 -0.00000 1.88421 A30 1.91082 -0.00000 0.00000 -0.00000 -0.00000 1.91082 A31 1.90224 0.00000 0.00000 0.00000 0.00000 1.90224 A32 1.89015 -0.00000 0.00000 -0.00000 -0.00000 1.89015 A33 1.92431 -0.00000 0.00000 -0.00000 -0.00000 1.92431 A34 1.92629 0.00000 0.00000 0.00000 0.00000 1.92629 A35 1.93095 0.00000 0.00000 0.00000 0.00000 1.93096 A36 1.89643 0.00000 0.00000 -0.00000 -0.00000 1.89643 A37 1.89567 0.00000 0.00000 -0.00000 -0.00000 1.89567 A38 1.88930 -0.00000 0.00000 -0.00000 -0.00000 1.88930 A39 1.98177 0.00000 0.00000 -0.00000 -0.00000 1.98177 A40 2.14274 0.00000 0.00000 -0.00000 -0.00000 2.14274 A41 2.15838 -0.00000 0.00000 0.00000 0.00000 2.15838 A42 1.92822 0.00000 0.00000 0.00000 0.00000 1.92822 A43 2.10590 -0.00000 0.00000 -0.00000 -0.00000 2.10590 A44 2.24879 0.00000 0.00000 0.00000 0.00000 2.24879 A45 1.98955 0.00000 0.00000 -0.00000 -0.00000 1.98955 A46 2.08860 -0.00000 0.00000 -0.00000 -0.00000 2.08860 A47 2.20493 0.00000 0.00000 0.00000 0.00000 2.20493 A48 2.11548 -0.00000 0.00000 -0.00000 -0.00000 2.11548 A49 2.09345 0.00000 0.00000 0.00000 0.00000 2.09345 A50 2.07426 0.00000 0.00000 -0.00000 -0.00000 2.07426 A51 2.10897 0.00000 0.00000 0.00000 0.00000 2.10897 A52 2.09847 0.00000 0.00000 0.00000 0.00000 2.09847 A53 2.07560 -0.00000 0.00000 -0.00000 -0.00000 2.07560 A54 2.09063 -0.00000 0.00000 0.00000 0.00000 2.09063 A55 2.09951 0.00000 0.00000 -0.00000 -0.00000 2.09951 A56 2.09301 0.00000 0.00000 0.00000 0.00000 2.09301 A57 2.09417 0.00000 0.00000 0.00000 0.00000 2.09417 A58 2.09597 0.00000 0.00000 0.00000 0.00000 2.09597 A59 2.09304 -0.00000 0.00000 -0.00000 -0.00000 2.09304 A60 2.09057 -0.00000 0.00000 0.00000 0.00000 2.09057 A61 2.09303 0.00000 0.00000 0.00000 0.00000 2.09303 A62 2.09958 0.00000 0.00000 -0.00000 -0.00000 2.09958 A63 2.10886 0.00000 0.00000 0.00000 0.00000 2.10886 A64 2.08274 0.00000 0.00000 0.00000 0.00000 2.08274 A65 2.09156 -0.00000 0.00000 -0.00000 -0.00000 2.09156 A66 2.09976 -0.00000 0.00000 -0.00000 -0.00000 2.09976 A67 2.14152 0.00000 0.00000 0.00000 0.00000 2.14152 A68 2.04182 -0.00000 0.00000 -0.00000 -0.00000 2.04182 A69 2.09510 -0.00000 0.00000 0.00000 0.00000 2.09510 A70 2.08655 -0.00000 0.00000 -0.00000 -0.00000 2.08655 A71 2.10154 0.00000 0.00000 0.00000 0.00000 2.10154 A72 2.07013 -0.00000 0.00000 -0.00000 -0.00000 2.07013 A73 2.07623 0.00000 0.00000 0.00000 0.00000 2.07623 A74 2.13682 -0.00000 0.00000 -0.00000 -0.00000 2.13682 A75 2.06226 0.00000 0.00000 0.00000 0.00000 2.06226 A76 2.10090 -0.00000 0.00000 -0.00000 -0.00000 2.10090 A77 2.12003 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0.00000 -0.00285 D11 -3.13384 0.00000 0.00000 0.00000 0.00000 -3.13384 D12 -3.11304 0.00000 0.00000 0.00000 0.00000 -3.11304 D13 0.03915 0.00000 0.00000 0.00000 0.00000 0.03915 D14 -1.56341 0.00000 0.00000 -0.00000 -0.00000 -1.56342 D15 2.57340 -0.00000 0.00000 -0.00001 -0.00001 2.57340 D16 0.53431 -0.00000 0.00000 -0.00001 -0.00001 0.53431 D17 1.54370 0.00000 0.00000 -0.00001 -0.00001 1.54369 D18 -0.60267 -0.00000 0.00000 -0.00001 -0.00001 -0.60268 D19 -2.64176 -0.00000 0.00000 -0.00001 -0.00001 -2.64177 D20 -0.00034 0.00000 0.00000 0.00000 0.00000 -0.00034 D21 3.13367 0.00000 0.00000 0.00000 0.00000 3.13368 D22 -0.00129 -0.00000 0.00000 -0.00000 -0.00000 -0.00129 D23 -3.13516 0.00000 0.00000 -0.00000 -0.00000 -3.13516 D24 0.00243 -0.00000 0.00000 -0.00000 -0.00000 0.00243 D25 3.13295 0.00000 0.00000 -0.00000 -0.00000 3.13295 D26 -0.00822 0.00000 0.00000 0.00000 0.00000 -0.00822 D27 -3.12400 0.00000 0.00000 0.00000 0.00000 -3.12400 D28 0.01375 0.00000 0.00000 0.00000 0.00000 0.01375 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0.00000 0.00000 0.01275 D103 0.00008 0.00000 0.00000 0.00000 0.00000 0.00008 D104 3.14111 0.00000 0.00000 0.00000 0.00000 3.14111 D105 -0.01083 0.00000 0.00000 -0.00000 -0.00000 -0.01083 D106 3.12856 -0.00000 0.00000 -0.00000 -0.00000 3.12856 D107 -3.13885 -0.00000 0.00000 -0.00000 -0.00000 -3.13886 D108 0.00054 -0.00000 0.00000 -0.00000 -0.00000 0.00054 D109 3.14109 0.00000 0.00000 -0.00000 -0.00000 3.14109 D110 -0.00063 0.00000 0.00000 0.00000 0.00000 -0.00063 D111 0.00006 0.00000 0.00000 0.00000 0.00000 0.00006 D112 3.14153 -0.00000 0.00000 0.00000 0.00000 3.14153 D113 -3.14116 -0.00000 0.00000 -0.00000 -0.00000 -3.14116 D114 0.00016 -0.00000 0.00000 -0.00000 -0.00000 0.00016 D115 0.00055 -0.00000 0.00000 -0.00000 -0.00000 0.00055 D116 -3.14131 -0.00000 0.00000 -0.00000 -0.00000 -3.14131 D117 0.00006 0.00000 0.00000 0.00000 0.00000 0.00006 D118 -3.14080 0.00000 0.00000 0.00000 0.00000 -3.14080 D119 -3.14126 -0.00000 0.00000 0.00000 0.00000 -3.14126 D120 0.00106 -0.00000 0.00000 0.00000 0.00000 0.00106 D121 3.13882 -0.00000 0.00000 0.00000 0.00000 3.13882 D122 -0.00061 0.00000 0.00000 0.00000 0.00000 -0.00061 D123 -0.00349 -0.00000 0.00000 0.00000 0.00000 -0.00349 D124 3.14026 0.00000 0.00000 0.00000 0.00000 3.14026 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=-1.014645D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965005 7.977807 6.696179 2 9 0 -2.000555 10.814034 2.790446 3 9 0 2.384592 9.355875 -0.047432 4 8 0 1.084286 8.430108 4.473324 5 7 0 1.112234 11.209731 5.093615 6 7 0 2.117110 10.937277 5.953588 7 7 0 2.694600 12.634670 4.573019 8 7 0 -0.488045 7.380429 6.491699 9 7 0 3.764724 4.202468 11.976112 10 6 0 3.038855 11.816498 5.600999 11 6 0 1.474419 12.219245 4.280177 12 6 0 -0.110568 10.438700 5.111383 13 6 0 -0.053999 9.196426 4.179093 14 6 0 -1.351652 8.342117 4.377332 15 6 0 -1.365906 7.116378 3.454369 16 6 0 -1.473552 7.894171 5.808172 17 6 0 -2.183210 7.277922 8.052648 18 6 0 -0.863215 7.031636 7.771603 19 6 0 2.980868 4.684904 11.265097 20 6 0 0.124511 6.436284 8.682369 21 6 0 -0.109843 6.366562 10.063973 22 6 0 0.820460 5.791101 10.913779 23 6 0 2.016712 5.277021 10.391875 24 6 0 2.266428 5.348592 9.014411 25 6 0 1.326446 5.923437 8.173222 26 6 0 0.067773 9.647529 2.727445 27 6 0 1.184456 9.289982 1.969984 28 6 0 1.297012 9.716448 0.655299 29 6 0 0.330566 10.498859 0.042114 30 6 0 -0.788111 10.862855 0.785097 31 6 0 -0.898400 10.436319 2.098821 32 1 0 3.991815 11.872388 6.110071 33 1 0 0.826379 12.616672 3.511536 34 1 0 0.907645 7.989445 5.327673 35 1 0 -2.211412 8.975229 4.141367 36 1 0 -2.733404 7.070025 8.959113 37 1 0 -1.019836 6.780953 10.485378 38 1 0 0.631567 5.744514 11.980850 39 1 0 3.191767 4.951526 8.610887 40 1 0 1.515263 5.972359 7.106721 41 1 0 1.959306 8.679500 2.416377 42 1 0 0.452554 10.813419 -0.988216 43 1 0 -1.576568 11.472911 0.358252 44 1 0 -0.940311 11.089424 4.830621 45 1 0 -0.256496 10.114574 6.143208 46 1 0 -0.483924 6.497376 3.634078 47 1 0 -2.259251 6.513440 3.636410 48 1 0 -1.368446 7.423868 2.405820 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.922306 0.000000 3 F 8.717428 5.423033 0.000000 4 O 4.641381 4.246343 4.794275 0.000000 5 N 5.444026 3.892379 5.611242 2.848130 0.000000 6 N 5.927714 5.193825 6.211651 3.089305 1.350393 7 N 7.630550 5.341981 5.674078 4.503486 2.192111 8 N 2.556170 5.270352 7.410442 2.765481 4.379393 9 N 9.349873 12.701485 13.154010 9.019397 10.173800 10 C 7.209805 5.856603 6.195764 4.069352 2.082660 11 C 6.598132 4.033529 5.268348 3.814062 1.346097 12 C 4.088445 3.016567 5.831956 2.422651 1.445700 13 C 4.036671 2.886881 4.882178 1.403391 2.499969 14 C 2.848277 3.008265 5.879265 2.439416 3.847987 15 C 3.715981 3.810018 5.598588 2.961013 5.058047 16 C 1.737810 4.232021 7.163096 2.934550 4.264952 17 C 1.714949 6.342572 9.528588 4.981528 5.922411 18 C 2.543481 6.357044 8.779957 4.077638 5.341394 19 C 8.189727 11.584495 12.253441 7.984470 9.173459 20 C 3.983259 7.641686 9.478470 4.755267 6.053144 21 C 4.700010 8.732640 10.835069 6.077790 7.046575 22 C 6.074502 9.958741 11.631950 6.965158 7.957449 23 C 6.765347 10.226372 11.213899 6.770571 8.005417 24 C 6.297211 9.317508 9.909050 5.613793 7.145471 25 C 4.981831 7.997572 8.971090 4.475632 6.121664 26 C 5.266552 2.375434 3.626658 2.358708 3.021610 27 C 6.424698 3.624940 2.348326 2.648797 3.667113 28 C 7.594728 4.078909 1.344125 4.034506 4.686436 29 C 7.841752 3.617567 2.352329 4.948075 5.160814 30 C 6.928439 2.343892 3.609727 4.798661 4.721753 31 C 5.608105 1.354903 4.068389 3.687030 3.689119 32 H 7.994287 6.931705 6.843307 4.793951 3.124786 33 H 6.784955 3.429436 5.072186 4.303355 2.136391 34 H 4.107355 4.782620 5.739360 0.977393 3.235256 35 H 2.844261 2.291430 6.230102 3.356929 4.116599 36 H 2.449199 7.253077 10.608338 6.045402 6.846033 37 H 4.424270 8.742970 11.364877 6.579653 7.295951 38 H 6.771313 10.820889 12.680481 7.986259 8.805320 39 H 7.122522 9.757394 9.747631 5.801847 7.474008 40 H 4.925765 7.377874 7.961521 3.627816 5.625397 41 H 6.561854 4.514052 2.590116 2.249197 3.779841 42 H 8.875265 4.505112 2.596590 5.992301 6.130327 43 H 7.369724 2.555279 4.509679 5.768242 5.451842 44 H 4.154738 2.315658 6.152688 3.361341 2.072819 45 H 3.493934 3.843436 6.773107 2.724635 2.043143 46 H 4.209977 4.652464 5.472925 2.626608 5.185003 47 H 3.464773 4.390636 6.573842 3.943764 5.962005 48 H 4.611186 3.469975 4.882252 3.361991 5.264101 6 7 8 9 10 6 N 0.000000 7 N 2.262876 0.000000 8 N 4.441572 6.435651 0.000000 9 N 9.183849 11.271778 7.633103 0.000000 10 C 1.321727 1.358182 5.736817 9.957028 0.000000 11 C 2.203814 1.321808 5.670647 11.346437 2.086681 12 C 2.433194 3.602927 3.376504 10.051516 3.472307 13 C 3.300471 4.419445 2.972269 10.015775 4.295618 14 C 4.609962 5.902242 2.478146 10.052634 5.731077 15 C 5.742540 6.941947 3.172655 10.365054 6.789777 16 C 4.708980 6.432061 1.304747 8.894476 5.982423 17 C 6.024092 8.037138 2.306654 7.760793 7.340246 18 C 5.238468 7.367698 1.378609 6.862937 6.544660 19 C 8.249265 10.395414 6.487260 1.163064 9.107415 20 C 5.628111 7.868424 2.462858 5.393499 6.850908 21 C 6.538045 8.792306 3.732574 4.832375 7.715843 22 C 7.264153 9.515885 4.877801 3.510128 8.333805 23 C 7.193537 9.404978 5.090139 2.592299 8.170804 24 C 6.373722 8.543783 4.252007 3.511433 7.354035 25 C 5.539902 7.737826 2.871014 4.834140 6.654085 26 C 4.033761 4.385130 4.429253 11.351387 4.667876 27 C 4.410501 4.499250 5.185514 11.517950 4.796493 28 C 5.498623 5.081122 6.535058 12.831772 5.648378 29 C 6.191080 5.538903 7.210539 13.923301 6.322358 30 C 5.929514 5.442146 6.691983 13.795937 6.224790 31 C 4.919704 4.885084 5.366957 12.576426 5.447212 32 H 2.100819 2.150900 6.355508 9.658659 1.081856 33 H 3.232641 2.148794 6.166629 12.291531 3.146614 34 H 3.247197 5.033966 1.916718 8.167364 4.388974 35 H 5.086243 6.135696 3.322264 10.948821 6.145619 36 H 6.893207 8.925599 3.350541 7.716919 8.192979 37 H 6.903085 9.111477 4.073284 5.635858 8.104742 38 H 8.093178 10.325034 5.836140 3.492078 9.130527 39 H 6.636666 8.693805 4.891987 3.494869 7.497376 40 H 5.132480 7.224740 2.524709 5.648324 6.224347 41 H 4.199324 4.564551 4.928018 10.709430 4.598695 42 H 7.139659 6.266662 8.283675 14.924776 7.149327 43 H 6.725916 6.112022 7.453352 14.709297 6.993324 44 H 3.260678 3.958120 4.089055 10.982967 4.117751 45 H 2.519285 4.186327 2.765974 9.227458 3.748315 46 H 5.644309 6.975026 2.990953 9.638836 6.676212 47 H 6.640194 7.930152 3.470089 10.544169 7.749320 48 H 6.089318 6.953958 4.179880 11.327724 6.994902 11 12 13 14 15 11 C 0.000000 12 C 2.524565 0.000000 13 C 3.388763 1.554224 0.000000 14 C 4.798775 2.544560 1.566221 0.000000 15 C 5.898191 3.919106 2.563772 1.534438 0.000000 16 C 5.452666 2.969489 2.522874 1.504267 2.481318 17 C 7.212937 4.789301 4.818571 3.915603 4.673141 18 C 6.675768 4.387634 4.271682 3.671104 4.347228 19 C 10.383872 8.973925 8.931724 8.921168 9.263584 20 C 7.392171 5.369035 5.284859 4.934025 5.478673 21 C 8.379504 6.411744 6.530165 6.146771 6.769549 22 C 9.260312 7.492315 7.597164 7.345127 7.885389 23 C 9.265064 7.684520 7.632053 7.544231 7.934377 24 C 8.381296 6.840536 6.600795 6.599560 6.872626 25 C 7.403708 5.641583 5.345198 5.237461 5.562323 26 C 3.317129 2.518118 1.524994 2.537912 2.998430 27 C 3.741877 3.586785 2.534302 3.622929 3.665010 28 C 4.408538 4.728596 3.809564 4.770507 4.656854 29 C 4.714796 5.088783 4.354173 5.125965 5.095359 30 C 4.378860 4.399514 3.851638 4.424461 4.636265 31 C 3.683396 3.113875 2.564738 3.127736 3.616363 32 H 3.131471 4.458967 5.220925 6.634595 7.640522 33 H 1.081069 2.860235 3.594271 4.874961 5.921369 34 H 4.394279 2.661275 1.923745 2.476277 3.072548 35 H 4.912051 2.737923 2.169051 1.093480 2.154571 36 H 8.130970 5.747370 5.877872 4.951785 5.672249 37 H 8.619794 6.563970 6.821772 6.313126 7.047507 38 H 10.096183 8.353186 8.558803 8.276122 8.864130 39 H 8.632733 7.298014 6.942259 7.075433 7.214475 40 H 6.856720 5.154891 4.629059 4.613514 4.790573 41 H 4.029722 3.826516 2.725395 3.862851 3.818091 42 H 5.547658 6.136989 5.438046 6.176698 6.058999 43 H 5.024642 5.080454 4.701003 5.099555 5.348803 44 H 2.722206 1.091211 2.189402 2.814671 4.226144 45 H 3.300998 1.091336 2.177555 2.731170 4.177299 46 H 6.082132 4.225620 2.786888 2.169895 1.092406 47 H 6.849155 4.711693 3.515118 2.171810 1.093040 48 H 5.881388 4.241643 2.830941 2.174930 1.092708 16 17 18 19 20 16 C 0.000000 17 C 2.433321 0.000000 18 C 2.229695 1.371871 0.000000 19 C 7.740755 6.611450 5.699880 0.000000 20 C 3.597256 2.535839 1.469537 4.230437 0.000000 21 C 4.722832 3.029003 2.502969 3.717952 1.403073 22 C 5.979349 4.406670 3.774514 2.452440 2.424829 23 C 6.327856 5.207201 4.270654 1.429236 2.801202 24 C 5.545033 4.944349 3.764555 2.452855 2.425106 25 C 4.161399 3.763888 2.486768 3.718974 1.402459 26 C 3.865336 6.248180 5.757879 10.295886 6.765829 27 C 4.872882 7.237980 6.553767 10.527724 7.370426 28 C 6.127709 8.531068 7.906743 11.862530 8.750319 29 C 6.579260 8.992339 8.555218 12.914392 9.549921 30 C 5.874878 8.222855 7.968384 12.735882 9.099138 31 C 4.533498 6.861069 6.616159 11.495569 7.771083 32 H 6.766653 7.938115 7.054423 8.902597 7.150104 33 H 5.732908 7.627685 7.224647 11.299224 8.088716 34 H 2.431061 4.181524 3.166408 7.104312 3.778835 35 H 2.119283 4.263773 4.332874 9.803784 5.702935 36 H 3.492116 1.080562 2.215685 6.607516 2.940389 37 H 4.829220 2.742005 2.729825 4.583341 2.163138 38 H 6.866914 5.070018 4.648529 2.674751 3.408171 39 H 6.187048 5.883377 4.634019 2.675892 3.408471 40 H 3.783200 4.034597 2.687246 4.593216 2.152228 41 H 4.889328 7.133892 6.273797 9.762184 6.903706 42 H 7.643480 10.059036 9.631592 13.931789 10.620129 43 H 6.520707 8.784627 8.671307 13.631087 9.876852 44 H 3.383724 5.143326 5.012081 9.889186 6.133638 45 H 2.554147 3.924893 3.538967 8.136067 4.485791 46 H 2.767144 4.797977 4.189083 8.574515 5.085191 47 H 2.690779 4.482563 4.395141 9.433942 5.581216 48 H 3.436310 5.707171 5.403770 10.242326 6.526814 21 22 23 24 25 21 C 0.000000 22 C 1.385203 0.000000 23 C 2.411816 1.402741 0.000000 24 C 2.790073 2.427806 1.401745 0.000000 25 C 2.415414 2.790016 2.411793 1.386223 0.000000 26 C 8.038715 9.080454 9.035663 7.927224 6.716368 27 C 8.702543 9.610730 9.366150 8.144272 7.059316 28 C 10.085838 10.994174 10.725083 9.481175 8.420627 29 C 10.849309 11.857322 11.714446 10.524967 9.383026 30 C 10.333162 11.441171 11.461185 10.366239 9.135294 31 C 8.979332 10.111183 10.192693 9.150218 7.887610 32 H 7.922819 8.373479 8.107635 7.346569 6.837456 33 H 9.103561 10.068845 10.130470 9.229320 8.171950 34 H 5.108970 6.003740 5.850933 4.734177 3.541318 35 H 6.804337 8.074434 8.403727 7.546529 6.171363 36 H 2.932345 4.252800 5.275535 5.288167 4.291231 37 H 1.085076 2.133078 3.389864 3.874911 3.403885 38 H 2.147336 1.084662 2.159171 3.410175 3.874649 39 H 3.874843 3.410468 2.158384 1.084778 2.148391 40 H 3.397309 3.874184 3.395171 2.143039 1.084191 41 H 8.253290 9.046859 8.671144 7.397522 6.413865 42 H 11.926513 12.923487 12.751658 11.541535 10.421495 43 H 11.064679 12.224887 12.327786 11.278519 10.014884 44 H 7.098104 8.256957 8.570622 7.793871 6.557331 45 H 5.426003 6.527680 6.827926 6.109300 4.918566 46 H 6.442097 7.429286 7.308234 6.150783 4.920435 47 H 6.779019 7.935143 8.090050 7.124713 5.812743 48 H 7.832578 8.935469 8.935621 7.822566 6.540386 26 27 28 29 30 26 C 0.000000 27 C 1.395911 0.000000 28 C 2.410304 1.386701 0.000000 29 C 2.829280 2.430473 1.386428 0.000000 30 C 2.445868 2.787276 2.383030 1.391386 0.000000 31 C 1.396728 2.380961 2.724299 2.396730 1.385629 32 H 5.638285 5.629423 6.454811 7.218825 7.226493 33 H 3.163240 3.683946 4.097668 4.094857 3.621591 34 H 3.196218 3.611384 4.996521 5.879397 5.636228 35 H 2.765113 4.043005 5.001112 5.058357 4.105297 36 H 7.302315 8.314190 9.602143 10.032831 9.218691 37 H 8.341803 9.146915 10.517384 11.167282 10.526684 38 H 10.058673 10.634541 12.020283 12.854098 12.391844 39 H 8.150256 8.182486 9.464986 10.601097 10.584244 40 H 5.897470 6.123897 7.462351 8.473570 8.317777 41 H 2.147496 1.082750 2.148322 3.405875 3.869937 42 H 3.913246 3.406977 2.148860 1.084163 2.164793 43 H 3.413056 3.871190 3.380956 2.164689 1.084449 44 H 2.742015 3.991975 4.931936 4.989358 4.054721 45 H 3.462761 4.491334 5.717432 6.141308 5.436165 46 H 3.324127 3.653950 4.733633 5.438517 5.221745 47 H 4.007964 4.727079 5.638554 5.959000 5.404780 48 H 2.666615 3.192122 3.927456 4.234303 3.845798 31 32 33 34 35 31 C 0.000000 32 H 6.485879 0.000000 33 H 3.118423 4.162490 0.000000 34 H 4.435592 5.020109 4.971537 0.000000 35 H 2.833863 7.123858 4.783823 3.479599 0.000000 36 H 7.858930 8.741184 8.550640 5.223976 5.207010 37 H 9.149360 8.377510 9.278933 5.637159 6.817710 38 H 11.045739 9.127331 10.908427 7.027141 8.943017 39 H 9.445603 7.402195 9.505414 5.022515 8.084623 40 H 7.129640 6.475876 7.585961 2.757326 5.630156 41 H 3.369531 5.288573 4.240780 3.171405 4.523045 42 H 3.390734 8.002091 4.862019 6.933426 6.065334 43 H 2.136356 8.015603 4.126202 6.557514 4.577489 44 H 2.809099 5.155181 2.682101 3.643058 2.561364 45 H 4.107630 4.597733 3.789301 2.556657 3.021120 46 H 4.247832 7.419807 6.259208 2.651603 3.062893 47 H 4.427762 8.597276 6.840039 3.881777 2.513499 48 H 3.064319 7.889436 5.745004 3.746691 2.475770 36 37 38 39 40 36 H 0.000000 37 H 2.312868 0.000000 38 H 4.712844 2.457189 0.000000 39 H 6.302138 4.959649 4.305822 0.000000 40 H 4.763129 4.300683 4.958828 2.472909 0.000000 41 H 8.210928 8.808436 10.092383 7.334078 5.433702 42 H 11.095616 12.250391 13.925607 11.576176 9.491745 43 H 9.731315 11.175111 13.144398 11.548656 9.238903 44 H 6.034500 7.109537 9.064471 8.308927 6.115131 45 H 4.830494 5.527220 7.346030 6.681094 4.607107 46 H 5.808967 6.878076 8.454569 6.377224 4.041243 47 H 5.372688 6.965348 8.864410 7.543115 5.155849 48 H 6.703280 8.112590 9.924791 8.087698 5.702729 41 42 43 44 45 41 H 0.000000 42 H 4.291290 0.000000 43 H 4.953930 2.522942 0.000000 44 H 4.477062 5.989584 4.533649 0.000000 45 H 4.567109 7.200579 6.087149 1.772236 0.000000 46 H 3.494830 6.393029 6.056472 4.767275 4.408126 47 H 4.896583 6.872472 5.984039 4.909722 4.823197 48 H 3.556776 5.130748 4.542092 4.415796 4.737552 46 47 48 46 H 0.000000 47 H 1.775401 0.000000 48 H 1.774650 1.771091 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2295883 0.0722157 0.0655256 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2351398627 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-53453.chk" B after Tr= -0.000016 -0.000007 0.000011 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40649283. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2435. Iteration 1 A*A^-1 deviation from orthogonality is 2.67D-15 for 1330 708. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 916. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2420 1729. Error on total polarization charges = 0.00935 SCF Done: E(RAPF) = -1794.20712089 A.U. after 3 cycles NFock= 3 Conv=0.81D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000137 0.000000287 -0.000000088 2 9 0.000000298 0.000000780 0.000000489 3 9 0.000000018 0.000000691 0.000000050 4 8 -0.000000021 0.000000026 -0.000000028 5 7 0.000000315 0.000000085 0.000000426 6 7 0.000000417 -0.000000355 0.000000240 7 7 0.000000588 -0.000000110 0.000000682 8 7 -0.000000307 0.000000029 -0.000000217 9 7 -0.000000442 -0.000001655 -0.000000863 10 6 0.000000514 -0.000000427 0.000000644 11 6 0.000000473 -0.000000096 0.000000665 12 6 0.000000188 0.000000038 0.000000384 13 6 0.000000014 0.000000429 0.000000002 14 6 -0.000000080 0.000000500 0.000000005 15 6 -0.000000193 0.000000570 -0.000000213 16 6 0.000000171 0.000000111 -0.000000075 17 6 -0.000000148 -0.000000104 -0.000000091 18 6 -0.000000100 -0.000000263 -0.000000342 19 6 -0.000000575 -0.000001307 -0.000000917 20 6 -0.000000210 -0.000000570 -0.000000294 21 6 -0.000000162 -0.000000755 -0.000000313 22 6 -0.000000004 -0.000001145 -0.000000562 23 6 -0.000000345 -0.000001120 -0.000000587 24 6 -0.000000389 -0.000000933 -0.000000438 25 6 -0.000000199 -0.000000705 -0.000000477 26 6 0.000000082 0.000000518 0.000000188 27 6 -0.000000075 0.000000557 0.000000164 28 6 0.000000047 0.000000657 0.000000354 29 6 0.000000147 0.000000991 0.000000271 30 6 0.000000186 0.000001015 0.000000420 31 6 0.000000258 0.000000685 0.000000574 32 1 0.000000491 -0.000000606 0.000000495 33 1 0.000000533 0.000000276 0.000000715 34 1 -0.000000058 -0.000000075 -0.000000090 35 1 0.000000002 0.000000579 0.000000135 36 1 -0.000000096 -0.000000206 -0.000000128 37 1 -0.000000140 -0.000000662 -0.000000278 38 1 -0.000000223 -0.000001185 -0.000000541 39 1 -0.000000473 -0.000000971 -0.000000715 40 1 -0.000000352 -0.000000460 -0.000000513 41 1 -0.000000061 0.000000335 -0.000000059 42 1 0.000000154 0.000001143 0.000000381 43 1 0.000000260 0.000001198 0.000000571 44 1 0.000000355 0.000000309 0.000000436 45 1 0.000000238 -0.000000043 0.000000302 46 1 -0.000000373 0.000000449 -0.000000354 47 1 -0.000000351 0.000000697 -0.000000283 48 1 -0.000000235 0.000000796 -0.000000125 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001655 RMS 0.000000500 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000265 RMS 0.000000052 Search for a local minimum. Step number 132 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 132 DE= 1.73D-11 DEPred=-1.01D-11 R=-1.70D+00 Trust test=-1.70D+00 RLast= 6.73D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 -1 -1 0 -1 0 0 -1 0 -1 -1 -1 0 -1 0 0 ITU= -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 0 -1 -1 0 -1 -1 0 0 ITU= -1 0 -1 0 0 -1 -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 ITU= 0 0 -1 -1 0 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 Eigenvalues --- 0.00222 0.00286 0.00302 0.00402 0.00504 Eigenvalues --- 0.00813 0.00948 0.01268 0.01473 0.01637 Eigenvalues --- 0.01795 0.01929 0.02049 0.02068 0.02079 Eigenvalues --- 0.02129 0.02143 0.02154 0.02175 0.02186 Eigenvalues --- 0.02195 0.02202 0.02213 0.02229 0.02234 Eigenvalues --- 0.02255 0.02268 0.02290 0.02305 0.02413 Eigenvalues --- 0.02476 0.02502 0.03123 0.04586 0.04694 Eigenvalues --- 0.04884 0.05088 0.05497 0.05563 0.05582 Eigenvalues --- 0.05801 0.06104 0.06284 0.06627 0.07318 Eigenvalues --- 0.07400 0.08459 0.08638 0.09900 0.12600 Eigenvalues --- 0.15078 0.15507 0.15784 0.15944 0.15959 Eigenvalues --- 0.15994 0.16001 0.16002 0.16011 0.16021 Eigenvalues --- 0.16026 0.16121 0.16191 0.16967 0.18637 Eigenvalues --- 0.19119 0.19349 0.20690 0.21998 0.22062 Eigenvalues --- 0.22355 0.22818 0.23015 0.23409 0.23760 Eigenvalues --- 0.23982 0.24477 0.24678 0.24852 0.24981 Eigenvalues --- 0.25087 0.25173 0.25808 0.26404 0.26583 Eigenvalues --- 0.27226 0.28521 0.29405 0.30088 0.31096 Eigenvalues --- 0.32188 0.33623 0.34445 0.34502 0.34532 Eigenvalues --- 0.34671 0.34741 0.34816 0.34997 0.35354 Eigenvalues --- 0.35415 0.35439 0.35466 0.35496 0.35577 Eigenvalues --- 0.35686 0.35982 0.36126 0.36543 0.37110 Eigenvalues --- 0.39627 0.40892 0.41299 0.42137 0.42340 Eigenvalues --- 0.42872 0.44216 0.45320 0.45568 0.46570 Eigenvalues --- 0.46785 0.46879 0.47225 0.47366 0.47549 Eigenvalues --- 0.47935 0.48504 0.49181 0.51298 0.51475 Eigenvalues --- 0.52637 0.53756 0.54057 0.56218 0.59269 Eigenvalues --- 0.65091 0.67583 1.26679 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 132 131 130 129 128 127 126 125 124 123 RFO step: Lambda=-3.84962744D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.21648123D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002415 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28399 0.00000 0.00000 0.00000 0.00000 3.28399 R2 3.24078 0.00000 0.00000 0.00000 0.00000 3.24078 R3 2.56039 -0.00000 0.00000 -0.00000 -0.00000 2.56039 R4 2.54003 0.00000 0.00000 0.00000 0.00000 2.54003 R5 2.65202 0.00000 0.00000 0.00000 0.00000 2.65202 R6 1.84701 0.00000 0.00000 0.00000 0.00000 1.84701 R7 2.55187 0.00000 0.00000 0.00000 0.00000 2.55187 R8 2.54376 -0.00000 0.00000 -0.00000 -0.00000 2.54375 R9 2.73198 0.00000 0.00000 0.00000 0.00000 2.73198 R10 2.49770 -0.00000 0.00000 -0.00000 -0.00000 2.49770 R11 2.56659 0.00000 0.00000 0.00000 0.00000 2.56659 R12 2.49785 0.00000 0.00000 0.00000 0.00000 2.49785 R13 2.46561 -0.00000 0.00000 -0.00000 -0.00000 2.46561 R14 2.60519 0.00000 0.00000 -0.00000 -0.00000 2.60519 R15 2.19787 0.00000 0.00000 -0.00000 -0.00000 2.19787 R16 2.04441 -0.00000 0.00000 -0.00000 -0.00000 2.04441 R17 2.04293 0.00000 0.00000 0.00000 0.00000 2.04293 R18 2.93706 -0.00000 0.00000 -0.00000 -0.00000 2.93706 R19 2.06209 0.00000 0.00000 0.00000 0.00000 2.06209 R20 2.06233 0.00000 0.00000 -0.00000 -0.00000 2.06233 R21 2.95973 -0.00000 0.00000 0.00000 0.00000 2.95973 R22 2.88182 -0.00000 0.00000 -0.00000 -0.00000 2.88182 R23 2.89967 0.00000 0.00000 -0.00000 -0.00000 2.89967 R24 2.84265 -0.00000 0.00000 -0.00000 -0.00000 2.84265 R25 2.06638 0.00000 0.00000 0.00000 0.00000 2.06638 R26 2.06435 -0.00000 0.00000 -0.00000 -0.00000 2.06435 R27 2.06555 0.00000 0.00000 0.00000 0.00000 2.06555 R28 2.06492 -0.00000 0.00000 -0.00000 -0.00000 2.06492 R29 2.59246 0.00000 0.00000 -0.00000 -0.00000 2.59246 R30 2.04197 0.00000 0.00000 0.00000 0.00000 2.04197 R31 2.77702 0.00000 0.00000 0.00000 0.00000 2.77702 R32 2.70086 -0.00000 0.00000 -0.00000 -0.00000 2.70086 R33 2.65142 0.00000 0.00000 -0.00000 -0.00000 2.65142 R34 2.65026 0.00000 0.00000 0.00000 0.00000 2.65026 R35 2.61765 -0.00000 0.00000 0.00000 0.00000 2.61765 R36 2.05050 0.00000 0.00000 0.00000 0.00000 2.05050 R37 2.65080 -0.00000 0.00000 -0.00000 -0.00000 2.65080 R38 2.04971 -0.00000 0.00000 -0.00000 -0.00000 2.04971 R39 2.64891 -0.00000 0.00000 -0.00000 -0.00000 2.64891 R40 2.61958 -0.00000 0.00000 -0.00000 -0.00000 2.61958 R41 2.04993 -0.00000 0.00000 -0.00000 -0.00000 2.04993 R42 2.04882 0.00000 0.00000 0.00000 0.00000 2.04882 R43 2.63789 -0.00000 0.00000 -0.00000 -0.00000 2.63789 R44 2.63943 -0.00000 0.00000 -0.00000 -0.00000 2.63943 R45 2.62049 -0.00000 0.00000 -0.00000 -0.00000 2.62049 R46 2.04610 -0.00000 0.00000 -0.00000 -0.00000 2.04610 R47 2.61997 0.00000 0.00000 0.00000 0.00000 2.61997 R48 2.62934 0.00000 0.00000 0.00000 0.00000 2.62934 R49 2.04877 0.00000 0.00000 0.00000 0.00000 2.04877 R50 2.61846 0.00000 0.00000 0.00000 0.00000 2.61846 R51 2.04931 0.00000 0.00000 0.00000 0.00000 2.04931 A1 1.56409 -0.00000 0.00000 -0.00000 -0.00000 1.56409 A2 1.85758 0.00000 0.00000 0.00000 0.00000 1.85758 A3 1.91338 -0.00000 0.00000 -0.00000 -0.00000 1.91338 A4 2.11061 0.00000 0.00000 0.00000 0.00000 2.11061 A5 2.25878 0.00000 0.00000 0.00000 0.00000 2.25878 A6 1.78733 0.00000 0.00000 0.00000 0.00000 1.78734 A7 1.78476 -0.00000 0.00000 -0.00000 -0.00000 1.78476 A8 1.96107 0.00000 0.00000 0.00000 0.00000 1.96107 A9 2.01072 -0.00000 0.00000 -0.00000 -0.00000 2.01072 A10 2.12132 0.00000 0.00000 0.00000 0.00000 2.12132 A11 2.15113 0.00000 0.00000 -0.00000 -0.00000 2.15113 A12 1.92858 0.00000 0.00000 0.00000 0.00000 1.92858 A13 2.14607 -0.00000 0.00000 -0.00000 -0.00000 2.14607 A14 2.20848 -0.00000 0.00000 -0.00000 -0.00000 2.20848 A15 1.96939 0.00000 0.00000 0.00000 0.00000 1.96939 A16 1.89858 -0.00000 0.00000 -0.00000 -0.00000 1.89858 A17 1.85784 -0.00000 0.00000 0.00000 0.00000 1.85784 A18 1.92835 -0.00000 0.00000 -0.00000 -0.00000 1.92835 A19 1.91199 -0.00000 0.00000 0.00000 0.00000 1.91199 A20 1.89515 0.00000 0.00000 0.00000 0.00000 1.89515 A21 1.91794 0.00000 0.00000 0.00000 0.00000 1.91794 A22 1.92584 0.00000 0.00000 -0.00000 -0.00000 1.92584 A23 1.87165 -0.00000 0.00000 0.00000 0.00000 1.87165 A24 1.90699 -0.00000 0.00000 -0.00000 -0.00000 1.90699 A25 1.91502 -0.00000 0.00000 -0.00000 -0.00000 1.91502 A26 1.92623 0.00000 0.00000 0.00000 0.00000 1.92623 A27 1.94689 0.00000 0.00000 0.00000 0.00000 1.94689 A28 1.92833 -0.00000 0.00000 -0.00000 -0.00000 1.92833 A29 1.88421 -0.00000 0.00000 0.00000 0.00000 1.88421 A30 1.91082 0.00000 0.00000 0.00000 0.00000 1.91082 A31 1.90224 -0.00000 0.00000 -0.00000 -0.00000 1.90224 A32 1.89015 0.00000 0.00000 0.00000 0.00000 1.89015 A33 1.92431 0.00000 0.00000 0.00000 0.00000 1.92431 A34 1.92629 -0.00000 0.00000 -0.00000 -0.00000 1.92629 A35 1.93096 -0.00000 0.00000 -0.00000 -0.00000 1.93095 A36 1.89643 -0.00000 0.00000 0.00000 0.00000 1.89643 A37 1.89567 -0.00000 0.00000 0.00000 0.00000 1.89567 A38 1.88930 0.00000 0.00000 0.00000 0.00000 1.88930 A39 1.98177 0.00000 0.00000 0.00000 0.00000 1.98177 A40 2.14274 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000156 0.000006 NO RMS Displacement 0.000024 0.000004 NO Predicted change in Energy=-1.188409D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965000 7.977812 6.696178 2 9 0 -2.000557 10.814026 2.790444 3 9 0 2.384600 9.355887 -0.047428 4 8 0 1.084290 8.430112 4.473325 5 7 0 1.112225 11.209736 5.093617 6 7 0 2.117101 10.937284 5.953590 7 7 0 2.694582 12.634688 4.573031 8 7 0 -0.488042 7.380424 6.491696 9 7 0 3.764717 4.202449 11.976108 10 6 0 3.038841 11.816513 5.601008 11 6 0 1.474405 12.219256 4.280184 12 6 0 -0.110574 10.438700 5.111382 13 6 0 -0.053997 9.196426 4.179092 14 6 0 -1.351648 8.342111 4.377328 15 6 0 -1.365895 7.116372 3.454367 16 6 0 -1.473548 7.894168 5.808169 17 6 0 -2.183205 7.277928 8.052648 18 6 0 -0.863211 7.031637 7.771602 19 6 0 2.980863 4.684890 11.265094 20 6 0 0.124513 6.436283 8.682368 21 6 0 -0.109822 6.366601 10.063977 22 6 0 0.820479 5.791136 10.913783 23 6 0 2.016709 5.277012 10.391873 24 6 0 2.266407 5.348543 9.014403 25 6 0 1.326427 5.923394 8.173215 26 6 0 0.067776 9.647530 2.727445 27 6 0 1.184461 9.289988 1.969986 28 6 0 1.297017 9.716454 0.655301 29 6 0 0.330568 10.498861 0.042114 30 6 0 -0.788111 10.862851 0.785096 31 6 0 -0.898399 10.436315 2.098820 32 1 0 3.991800 11.872408 6.110082 33 1 0 0.826365 12.616682 3.511544 34 1 0 0.907649 7.989447 5.327673 35 1 0 -2.211410 8.975220 4.141361 36 1 0 -2.733396 7.070035 8.959116 37 1 0 -1.019797 6.781028 10.485385 38 1 0 0.631601 5.744579 11.980858 39 1 0 3.191729 4.951444 8.610875 40 1 0 1.515229 5.972286 7.106709 41 1 0 1.959314 8.679510 2.416379 42 1 0 0.452556 10.813421 -0.988216 43 1 0 -1.576571 11.472903 0.358250 44 1 0 -0.940318 11.089421 4.830615 45 1 0 -0.256504 10.114574 6.143206 46 1 0 -0.483912 6.497372 3.634079 47 1 0 -2.259239 6.513433 3.636405 48 1 0 -1.368430 7.423861 2.405818 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.922298 0.000000 3 F 8.717427 5.423033 0.000000 4 O 4.641379 4.246342 4.794276 0.000000 5 N 5.444015 3.892378 5.611242 2.848131 0.000000 6 N 5.927703 5.193823 6.211650 3.089303 1.350393 7 N 7.630538 5.341982 5.674088 4.503492 2.192111 8 N 2.556170 5.270350 7.410443 2.765482 4.379396 9 N 9.349872 12.701486 13.154013 9.019400 10.173813 10 C 7.209794 5.856602 6.195769 4.069355 2.082660 11 C 6.598120 4.033530 5.268356 3.814067 1.346097 12 C 4.088434 3.016564 5.831955 2.422652 1.445700 13 C 4.036667 2.886879 4.882178 1.403391 2.499969 14 C 2.848277 3.008263 5.879265 2.439416 3.847987 15 C 3.715987 3.810018 5.598590 2.961012 5.058048 16 C 1.737811 4.232018 7.163096 2.934549 4.264950 17 C 1.714949 6.342566 9.528588 4.981526 5.922401 18 C 2.543481 6.357039 8.779957 4.077636 5.341391 19 C 8.189725 11.584496 12.253445 7.984472 9.173470 20 C 3.983259 7.641683 9.478471 4.755267 6.053145 21 C 4.700012 8.732626 10.835059 6.077777 7.046548 22 C 6.074503 9.958730 11.631942 6.965148 7.957429 23 C 6.765346 10.226372 11.213901 6.770573 8.005425 24 C 6.297209 9.317519 9.909065 5.613809 7.145508 25 C 4.981829 7.997583 8.971104 4.475651 6.121701 26 C 5.266548 2.375434 3.626658 2.358708 3.021611 27 C 6.424697 3.624939 2.348326 2.648798 3.667113 28 C 7.594726 4.078909 1.344125 4.034506 4.686437 29 C 7.841749 3.617567 2.352329 4.948076 5.160815 30 C 6.928434 2.343892 3.609727 4.798661 4.721754 31 C 5.608100 1.354903 4.068389 3.687029 3.689119 32 H 7.994276 6.931704 6.843311 4.793953 3.124786 33 H 6.784943 3.429438 5.072196 4.303361 2.136391 34 H 4.107353 4.782619 5.739361 0.977393 3.235258 35 H 2.844259 2.291428 6.230102 3.356930 4.116600 36 H 2.449201 7.253071 10.608338 6.045399 6.846022 37 H 4.424273 8.742944 11.364857 6.579629 7.295898 38 H 6.771315 10.820871 12.680466 7.986242 8.805284 39 H 7.122519 9.757414 9.747656 5.801875 7.474067 40 H 4.925761 7.377896 7.961548 3.627854 5.625463 41 H 6.561854 4.514052 2.590116 2.249199 3.779842 42 H 8.875262 4.505112 2.596590 5.992302 6.130328 43 H 7.369718 2.555279 4.509679 5.768241 5.451842 44 H 4.154729 2.315653 6.152684 3.361341 2.072818 45 H 3.493920 3.843432 6.773108 2.724636 2.043144 46 H 4.209982 4.652465 5.472930 2.626609 5.185005 47 H 3.464783 4.390634 6.573843 3.943765 5.962005 48 H 4.611192 3.469976 4.882251 3.361988 5.264101 6 7 8 9 10 6 N 0.000000 7 N 2.262875 0.000000 8 N 4.441574 6.435655 0.000000 9 N 9.183864 11.271796 7.633103 0.000000 10 C 1.321727 1.358182 5.736821 9.957046 0.000000 11 C 2.203814 1.321808 5.670650 11.346452 2.086681 12 C 2.433195 3.602928 3.376507 10.051525 3.472307 13 C 3.300469 4.419448 2.972270 10.015779 4.295620 14 C 4.609961 5.902244 2.478146 10.052634 5.731078 15 C 5.742539 6.941952 3.172651 10.365047 6.789779 16 C 4.708977 6.432061 1.304747 8.894474 5.982421 17 C 6.024082 8.037127 2.306655 7.760791 7.340235 18 C 5.238464 7.367694 1.378609 6.862936 6.544656 19 C 8.249278 10.395429 6.487259 1.163064 9.107430 20 C 5.628112 7.868426 2.462858 5.393498 6.850910 21 C 6.538013 8.792274 3.732571 4.832375 7.715809 22 C 7.264130 9.515860 4.877798 3.510128 8.333779 23 C 7.193547 9.404989 5.090138 2.592299 8.170815 24 C 6.373766 8.543829 4.252009 3.511433 7.354084 25 C 5.539946 7.737870 2.871018 4.834139 6.654132 26 C 4.033759 4.385136 4.429253 11.351389 4.667878 27 C 4.410499 4.499258 5.185514 11.517953 4.796496 28 C 5.498621 5.081131 6.535058 12.831776 5.648382 29 C 6.191079 5.538911 7.210539 13.923304 6.322361 30 C 5.929514 5.442152 6.691982 13.795940 6.224793 31 C 4.919702 4.885088 5.366956 12.576429 5.447213 32 H 2.100819 2.150900 6.355511 9.658679 1.081856 33 H 3.232641 2.148794 6.166633 12.291545 3.146614 34 H 3.247197 5.033972 1.916719 8.167366 4.388978 35 H 5.086244 6.135699 3.322265 10.948821 6.145620 36 H 6.893195 8.925584 3.350540 7.716914 8.192965 37 H 6.903025 9.111414 4.073278 5.635858 8.104677 38 H 8.093136 10.324988 5.836137 3.492077 9.130480 39 H 6.636737 8.693882 4.891992 3.494867 7.497457 40 H 5.132557 7.224818 2.524716 5.648324 6.224429 41 H 4.199322 4.564559 4.928020 10.709434 4.598699 42 H 7.139658 6.266671 8.283675 14.924780 7.149331 43 H 6.725915 6.112027 7.453351 14.709299 6.993326 44 H 3.260679 3.958118 4.089058 10.982977 4.117751 45 H 2.519287 4.186327 2.765977 9.227469 3.748316 46 H 5.644309 6.975034 2.990948 9.638825 6.676216 47 H 6.640193 7.930156 3.470086 10.544161 7.749321 48 H 6.089315 6.953963 4.179877 11.327716 6.994903 11 12 13 14 15 11 C 0.000000 12 C 2.524565 0.000000 13 C 3.388766 1.554223 0.000000 14 C 4.798777 2.544559 1.566221 0.000000 15 C 5.898195 3.919106 2.563772 1.534438 0.000000 16 C 5.452665 2.969487 2.522873 1.504266 2.481318 17 C 7.212927 4.789292 4.818568 3.915603 4.673145 18 C 6.675764 4.387631 4.271681 3.671104 4.347227 19 C 10.383884 8.973933 8.931727 8.921168 9.263577 20 C 7.392172 5.369036 5.284860 4.934025 5.478671 21 C 8.379475 6.411723 6.530153 6.146767 6.769551 22 C 9.260290 7.492300 7.597155 7.345124 7.885389 23 C 9.265074 7.684526 7.632056 7.544230 7.934371 24 C 8.381336 6.840563 6.600811 6.599563 6.872615 25 C 7.403747 5.641612 5.345215 5.237465 5.562312 26 C 3.317134 2.518117 1.524993 2.537912 2.998431 27 C 3.741884 3.586784 2.534301 3.622929 3.665012 28 C 4.408545 4.728595 3.809564 4.770507 4.656855 29 C 4.714803 5.088782 4.354173 5.125964 5.095359 30 C 4.378865 4.399513 3.851637 4.424459 4.636265 31 C 3.683399 3.113873 2.564737 3.127735 3.616363 32 H 3.131471 4.458968 5.220927 6.634596 7.640523 33 H 1.081070 2.860235 3.594275 4.874964 5.921375 34 H 4.394284 2.661278 1.923746 2.476278 3.072546 35 H 4.912054 2.737923 2.169052 1.093480 2.154570 36 H 8.130958 5.747361 5.877869 4.951786 5.672254 37 H 8.619738 6.563928 6.821747 6.313118 7.047514 38 H 10.096144 8.353161 8.558787 8.276117 8.864133 39 H 8.632797 7.298057 6.942284 7.075438 7.214460 40 H 6.856788 5.154941 4.629091 4.613521 4.790554 41 H 4.029729 3.826516 2.725396 3.862853 3.818093 42 H 5.547665 6.136988 5.438046 6.176697 6.059000 43 H 5.024646 5.080452 4.701002 5.099553 5.348803 44 H 2.722203 1.091212 2.189401 2.814670 4.226144 45 H 3.300997 1.091336 2.177555 2.731170 4.177298 46 H 6.082139 4.225620 2.786890 2.169896 1.092406 47 H 6.849158 4.711692 3.515118 2.171809 1.093040 48 H 5.881392 4.241642 2.830940 2.174929 1.092708 16 17 18 19 20 16 C 0.000000 17 C 2.433321 0.000000 18 C 2.229695 1.371871 0.000000 19 C 7.740754 6.611448 5.699878 0.000000 20 C 3.597256 2.535838 1.469538 4.230435 0.000000 21 C 4.722829 3.029007 2.502969 3.717951 1.403073 22 C 5.979347 4.406672 3.774514 2.452439 2.424829 23 C 6.327855 5.207199 4.270653 1.429236 2.801201 24 C 5.545034 4.944345 3.764555 2.452854 2.425105 25 C 4.161401 3.763884 2.486768 3.718974 1.402459 26 C 3.865335 6.248177 5.757877 10.295888 6.765828 27 C 4.872882 7.237979 6.553766 10.527726 7.370427 28 C 6.127708 8.531067 7.906742 11.862533 8.750320 29 C 6.579259 8.992337 8.555216 12.914395 9.549921 30 C 5.874876 8.222851 7.968382 12.735884 9.099137 31 C 4.533495 6.861064 6.616156 11.495571 7.771082 32 H 6.766652 7.938104 7.054420 8.902615 7.150106 33 H 5.732907 7.627675 7.224644 11.299236 8.088717 34 H 2.431060 4.181522 3.166407 7.104314 3.778835 35 H 2.119283 4.263773 4.332874 9.803785 5.702936 36 H 3.492117 1.080562 2.215685 6.607511 2.940387 37 H 4.829215 2.742013 2.729825 4.583341 2.163138 38 H 6.866912 5.070022 4.648529 2.674750 3.408171 39 H 6.187051 5.883372 4.634018 2.675891 3.408471 40 H 3.783203 4.034590 2.687245 4.593216 2.152228 41 H 4.889329 7.133893 6.273798 9.762188 6.903708 42 H 7.643478 10.059034 9.631590 13.931792 10.620129 43 H 6.520704 8.784622 8.671304 13.631089 9.876850 44 H 3.383724 5.143320 5.012081 9.889195 6.133641 45 H 2.554144 3.924883 3.538964 8.136077 4.485794 46 H 2.767143 4.797980 4.189081 8.574505 5.085187 47 H 2.690780 4.482571 4.395143 9.433935 5.581216 48 H 3.436310 5.707175 5.403769 10.242318 6.526812 21 22 23 24 25 21 C 0.000000 22 C 1.385203 0.000000 23 C 2.411816 1.402740 0.000000 24 C 2.790074 2.427806 1.401745 0.000000 25 C 2.415414 2.790016 2.411793 1.386223 0.000000 26 C 8.038703 9.080444 9.035664 7.927238 6.716383 27 C 8.702532 9.610720 9.366152 8.144287 7.059331 28 C 10.085827 10.994165 10.725085 9.481189 8.420642 29 C 10.849298 11.857313 11.714448 10.524980 9.383040 30 C 10.333150 11.441161 11.461186 10.366252 9.135306 31 C 8.979319 10.111172 10.192694 9.150230 7.887622 32 H 7.922783 8.373451 8.107648 7.346623 6.837507 33 H 9.103535 10.068826 10.130479 9.229356 8.171986 34 H 5.108958 6.003731 5.850935 4.734192 3.541336 35 H 6.804333 8.074431 8.403727 7.546533 6.171368 36 H 2.932351 4.252803 5.275531 5.288159 4.291223 37 H 1.085076 2.133079 3.389864 3.874912 3.403885 38 H 2.147336 1.084662 2.159170 3.410175 3.874649 39 H 3.874844 3.410468 2.158383 1.084778 2.148391 40 H 3.397309 3.874184 3.395172 2.143040 1.084191 41 H 8.253280 9.046851 8.671147 7.397538 6.413882 42 H 11.926502 12.923478 12.751660 11.541548 10.421508 43 H 11.064666 12.224876 12.327787 11.278531 10.014896 44 H 7.098086 8.256946 8.570630 7.793898 6.557358 45 H 5.425981 6.527665 6.827934 6.109330 4.918598 46 H 6.442098 7.429286 7.308226 6.150768 4.920420 47 H 6.779029 7.935150 8.090045 7.124697 5.812727 48 H 7.832579 8.935467 8.935615 7.822556 6.540377 26 27 28 29 30 26 C 0.000000 27 C 1.395910 0.000000 28 C 2.410304 1.386701 0.000000 29 C 2.829280 2.430473 1.386428 0.000000 30 C 2.445868 2.787276 2.383030 1.391386 0.000000 31 C 1.396727 2.380960 2.724299 2.396730 1.385629 32 H 5.638287 5.629426 6.454815 7.218829 7.226495 33 H 3.163248 3.683955 4.097678 4.094866 3.621599 34 H 3.196219 3.611384 4.996522 5.879398 5.636228 35 H 2.765113 4.043005 5.001111 5.058356 4.105295 36 H 7.302313 8.314189 9.602141 10.032829 9.218688 37 H 8.341779 9.146893 10.517362 11.167259 10.526660 38 H 10.058657 10.634526 12.020267 12.854082 12.391827 39 H 8.150280 8.182512 9.465011 10.601120 10.584266 40 H 5.897499 6.123927 7.462378 8.473595 8.317800 41 H 2.147496 1.082750 2.148322 3.405875 3.869937 42 H 3.913246 3.406977 2.148860 1.084163 2.164793 43 H 3.413056 3.871190 3.380956 2.164690 1.084449 44 H 2.742012 3.991972 4.931932 4.989354 4.054717 45 H 3.462761 4.491335 5.717432 6.141307 5.436163 46 H 3.324130 3.653954 4.733637 5.438521 5.221748 47 H 4.007964 4.727080 5.638554 5.958999 5.404778 48 H 2.666615 3.192121 3.927455 4.234302 3.845798 31 32 33 34 35 31 C 0.000000 32 H 6.485880 0.000000 33 H 3.118429 4.162490 0.000000 34 H 4.435591 5.020113 4.971543 0.000000 35 H 2.833861 7.123859 4.783826 3.479600 0.000000 36 H 7.858926 8.741170 8.550628 5.223974 5.207011 37 H 9.149335 8.377441 9.278881 5.637137 6.817701 38 H 11.045721 9.127279 10.908391 7.027126 8.943012 39 H 9.445625 7.402285 9.505473 5.022539 8.084630 40 H 7.129664 6.475963 7.586023 2.757365 5.630163 41 H 3.369531 5.288577 4.240789 3.171407 4.523046 42 H 3.390734 8.002096 4.862029 6.933426 6.065332 43 H 2.136356 8.015606 4.126208 6.557514 4.577486 44 H 2.809094 5.155181 2.682097 3.643060 2.561365 45 H 4.107628 4.597735 3.789300 2.556660 3.021120 46 H 4.247834 7.419811 6.259217 2.651602 3.062893 47 H 4.427760 8.597278 6.840044 3.881777 2.513497 48 H 3.064320 7.889437 5.745011 3.746687 2.475770 36 37 38 39 40 36 H 0.000000 37 H 2.312886 0.000000 38 H 4.712851 2.457190 0.000000 39 H 6.302128 4.959649 4.305822 0.000000 40 H 4.763117 4.300682 4.958828 2.472911 0.000000 41 H 8.210929 8.808416 10.092368 7.334106 5.433734 42 H 11.095614 12.250368 13.925591 11.576200 9.491769 43 H 9.731310 11.175086 13.144381 11.548677 9.238924 44 H 6.034494 7.109499 9.064449 8.308967 6.115176 45 H 4.830483 5.527175 7.346004 6.681139 4.607161 46 H 5.808970 6.878082 8.454571 6.377204 4.041217 47 H 5.372698 6.965368 8.864423 7.543091 5.155818 48 H 6.703286 8.112594 9.924792 8.087684 5.702714 41 42 43 44 45 41 H 0.000000 42 H 4.291289 0.000000 43 H 4.953930 2.522943 0.000000 44 H 4.477061 5.989580 4.533644 0.000000 45 H 4.567111 7.200578 6.087146 1.772236 0.000000 46 H 3.494835 6.393033 6.056474 4.767275 4.408127 47 H 4.896585 6.872470 5.984036 4.909721 4.823196 48 H 3.556775 5.130748 4.542092 4.415795 4.737550 46 47 48 46 H 0.000000 47 H 1.775401 0.000000 48 H 1.774650 1.771091 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2295883 0.0722156 0.0655257 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2349997822 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-53453.chk" B after Tr= 0.000018 0.000008 -0.000012 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40649283. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 557. Iteration 1 A*A^-1 deviation from orthogonality is 2.54D-15 for 1350 735. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 557. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 2458 1406. Error on total polarization charges = 0.00935 SCF Done: E(RAPF) = -1794.20712089 A.U. after 4 cycles NFock= 4 Conv=0.26D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000036 0.000000206 0.000000082 2 9 0.000000198 0.000000844 0.000000458 3 9 -0.000000082 0.000000700 0.000000153 4 8 -0.000000065 0.000000124 -0.000000046 5 7 0.000000496 -0.000000202 0.000000557 6 7 0.000000238 -0.000000295 0.000000477 7 7 0.000000572 -0.000000189 0.000000631 8 7 0.000000028 -0.000000177 -0.000000118 9 7 -0.000000415 -0.000001668 -0.000000838 10 6 0.000000413 -0.000000452 0.000000436 11 6 0.000000449 0.000000158 0.000000596 12 6 0.000000373 0.000000252 0.000000324 13 6 0.000000122 0.000000119 0.000000287 14 6 -0.000000031 0.000000349 0.000000001 15 6 -0.000000319 0.000000634 -0.000000200 16 6 -0.000000320 0.000000286 -0.000000064 17 6 -0.000000053 -0.000000115 -0.000000212 18 6 -0.000000202 -0.000000212 -0.000000155 19 6 -0.000000301 -0.000001467 -0.000000679 20 6 -0.000000226 -0.000000519 -0.000000449 21 6 -0.000000210 -0.000000768 -0.000000423 22 6 -0.000000465 -0.000000954 -0.000000452 23 6 -0.000000256 -0.000001160 -0.000000608 24 6 -0.000000330 -0.000000889 -0.000000769 25 6 -0.000000393 -0.000000547 -0.000000512 26 6 0.000000083 0.000000532 0.000000250 27 6 0.000000143 0.000000437 0.000000045 28 6 0.000000027 0.000000810 -0.000000018 29 6 0.000000127 0.000000942 0.000000461 30 6 0.000000252 0.000000969 0.000000471 31 6 0.000000093 0.000000895 0.000000122 32 1 0.000000500 -0.000000657 0.000000505 33 1 0.000000535 0.000000291 0.000000722 34 1 -0.000000102 -0.000000043 -0.000000135 35 1 0.000000056 0.000000622 0.000000162 36 1 -0.000000135 -0.000000174 -0.000000240 37 1 -0.000000091 -0.000000754 -0.000000274 38 1 -0.000000232 -0.000001228 -0.000000479 39 1 -0.000000384 -0.000000963 -0.000000721 40 1 -0.000000285 -0.000000465 -0.000000462 41 1 -0.000000053 0.000000287 0.000000041 42 1 0.000000157 0.000001128 0.000000442 43 1 0.000000314 0.000001167 0.000000589 44 1 0.000000336 0.000000272 0.000000553 45 1 0.000000244 -0.000000034 0.000000296 46 1 -0.000000292 0.000000436 -0.000000325 47 1 -0.000000315 0.000000692 -0.000000301 48 1 -0.000000238 0.000000782 -0.000000185 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001668 RMS 0.000000500 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000247 RMS 0.000000055 Search for a local minimum. Step number 133 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 133 DE= -6.37D-11 DEPred=-1.19D-11 R= 5.36D+00 Trust test= 5.36D+00 RLast= 7.30D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 -1 -1 -1 0 -1 0 0 -1 0 -1 -1 -1 0 -1 0 ITU= 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 0 -1 -1 0 -1 -1 0 ITU= 0 -1 0 -1 0 0 -1 -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 -1 ITU= 0 0 0 -1 -1 0 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 Eigenvalues --- 0.00222 0.00286 0.00302 0.00402 0.00504 Eigenvalues --- 0.00813 0.00948 0.01268 0.01473 0.01637 Eigenvalues --- 0.01795 0.01929 0.02049 0.02068 0.02079 Eigenvalues --- 0.02129 0.02143 0.02154 0.02175 0.02186 Eigenvalues --- 0.02195 0.02202 0.02213 0.02229 0.02234 Eigenvalues --- 0.02255 0.02268 0.02290 0.02305 0.02413 Eigenvalues --- 0.02476 0.02502 0.03123 0.04586 0.04694 Eigenvalues --- 0.04884 0.05088 0.05497 0.05563 0.05582 Eigenvalues --- 0.05801 0.06104 0.06284 0.06627 0.07318 Eigenvalues --- 0.07400 0.08459 0.08638 0.09900 0.12600 Eigenvalues --- 0.15078 0.15507 0.15784 0.15944 0.15959 Eigenvalues --- 0.15994 0.16001 0.16002 0.16011 0.16021 Eigenvalues --- 0.16026 0.16121 0.16191 0.16967 0.18637 Eigenvalues --- 0.19119 0.19349 0.20690 0.21998 0.22062 Eigenvalues --- 0.22355 0.22818 0.23015 0.23409 0.23760 Eigenvalues --- 0.23982 0.24477 0.24678 0.24852 0.24981 Eigenvalues --- 0.25087 0.25173 0.25808 0.26404 0.26583 Eigenvalues --- 0.27226 0.28521 0.29405 0.30088 0.31096 Eigenvalues --- 0.32188 0.33623 0.34445 0.34502 0.34532 Eigenvalues --- 0.34671 0.34741 0.34816 0.34997 0.35354 Eigenvalues --- 0.35415 0.35439 0.35466 0.35496 0.35577 Eigenvalues --- 0.35686 0.35982 0.36126 0.36543 0.37110 Eigenvalues --- 0.39627 0.40892 0.41299 0.42137 0.42340 Eigenvalues --- 0.42872 0.44216 0.45320 0.45568 0.46570 Eigenvalues --- 0.46785 0.46879 0.47225 0.47366 0.47549 Eigenvalues --- 0.47935 0.48504 0.49181 0.51298 0.51475 Eigenvalues --- 0.52637 0.53756 0.54057 0.56218 0.59269 Eigenvalues --- 0.65091 0.67583 1.26679 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 133 132 131 130 129 128 127 126 125 124 RFO step: Lambda=-4.25695965D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.21648127D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002507 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28399 -0.00000 0.00000 -0.00000 -0.00000 3.28399 R2 3.24078 -0.00000 0.00000 -0.00000 -0.00000 3.24078 R3 2.56039 0.00000 0.00000 0.00000 0.00000 2.56040 R4 2.54003 -0.00000 0.00000 -0.00000 -0.00000 2.54003 R5 2.65202 -0.00000 0.00000 -0.00000 -0.00000 2.65202 R6 1.84701 -0.00000 0.00000 -0.00000 -0.00000 1.84701 R7 2.55187 -0.00000 0.00000 -0.00000 -0.00000 2.55187 R8 2.54375 0.00000 0.00000 0.00000 0.00000 2.54376 R9 2.73198 -0.00000 0.00000 -0.00000 -0.00000 2.73198 R10 2.49770 -0.00000 0.00000 0.00000 0.00000 2.49770 R11 2.56659 0.00000 0.00000 -0.00000 -0.00000 2.56659 R12 2.49785 -0.00000 0.00000 -0.00000 -0.00000 2.49785 R13 2.46561 0.00000 0.00000 0.00000 0.00000 2.46561 R14 2.60519 -0.00000 0.00000 0.00000 0.00000 2.60519 R15 2.19787 0.00000 0.00000 0.00000 0.00000 2.19787 R16 2.04441 0.00000 0.00000 0.00000 0.00000 2.04441 R17 2.04293 -0.00000 0.00000 -0.00000 -0.00000 2.04293 R18 2.93706 0.00000 0.00000 0.00000 0.00000 2.93706 R19 2.06209 -0.00000 0.00000 -0.00000 -0.00000 2.06209 R20 2.06233 -0.00000 0.00000 0.00000 0.00000 2.06233 R21 2.95973 0.00000 0.00000 -0.00000 -0.00000 2.95973 R22 2.88182 0.00000 0.00000 0.00000 0.00000 2.88182 R23 2.89967 -0.00000 0.00000 0.00000 0.00000 2.89967 R24 2.84265 0.00000 0.00000 0.00000 0.00000 2.84265 R25 2.06638 -0.00000 0.00000 -0.00000 -0.00000 2.06638 R26 2.06435 0.00000 0.00000 0.00000 0.00000 2.06435 R27 2.06555 -0.00000 0.00000 -0.00000 -0.00000 2.06555 R28 2.06492 0.00000 0.00000 0.00000 0.00000 2.06492 R29 2.59246 -0.00000 0.00000 0.00000 0.00000 2.59246 R30 2.04197 -0.00000 0.00000 -0.00000 -0.00000 2.04197 R31 2.77702 -0.00000 0.00000 -0.00000 -0.00000 2.77702 R32 2.70086 0.00000 0.00000 0.00000 0.00000 2.70086 R33 2.65142 -0.00000 0.00000 0.00000 0.00000 2.65142 R34 2.65026 -0.00000 0.00000 -0.00000 -0.00000 2.65026 R35 2.61765 0.00000 0.00000 -0.00000 -0.00000 2.61765 R36 2.05050 -0.00000 0.00000 -0.00000 -0.00000 2.05050 R37 2.65080 0.00000 0.00000 0.00000 0.00000 2.65080 R38 2.04971 0.00000 0.00000 0.00000 0.00000 2.04971 R39 2.64891 0.00000 0.00000 0.00000 0.00000 2.64891 R40 2.61958 0.00000 0.00000 0.00000 0.00000 2.61958 R41 2.04993 0.00000 0.00000 0.00000 0.00000 2.04993 R42 2.04882 -0.00000 0.00000 -0.00000 -0.00000 2.04882 R43 2.63789 0.00000 0.00000 0.00000 0.00000 2.63789 R44 2.63943 0.00000 0.00000 0.00000 0.00000 2.63943 R45 2.62049 0.00000 0.00000 0.00000 0.00000 2.62049 R46 2.04610 0.00000 0.00000 0.00000 0.00000 2.04610 R47 2.61997 -0.00000 0.00000 -0.00000 -0.00000 2.61997 R48 2.62934 -0.00000 0.00000 -0.00000 -0.00000 2.62934 R49 2.04877 -0.00000 0.00000 -0.00000 -0.00000 2.04877 R50 2.61846 -0.00000 0.00000 -0.00000 -0.00000 2.61846 R51 2.04931 -0.00000 0.00000 -0.00000 -0.00000 2.04931 A1 1.56409 0.00000 0.00000 0.00000 0.00000 1.56409 A2 1.85758 -0.00000 0.00000 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0.00000 0.00000 0.00106 D121 3.13882 0.00000 0.00000 0.00000 0.00000 3.13882 D122 -0.00061 0.00000 0.00000 0.00000 0.00000 -0.00061 D123 -0.00349 0.00000 0.00000 0.00000 0.00000 -0.00349 D124 3.14026 0.00000 0.00000 0.00000 0.00000 3.14026 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000162 0.000006 NO RMS Displacement 0.000025 0.000004 NO Predicted change in Energy=-1.289663D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965005 7.977807 6.696180 2 9 0 -2.000555 10.814035 2.790445 3 9 0 2.384592 9.355875 -0.047431 4 8 0 1.084286 8.430108 4.473324 5 7 0 1.112234 11.209731 5.093615 6 7 0 2.117110 10.937277 5.953588 7 7 0 2.694600 12.634669 4.573018 8 7 0 -0.488045 7.380429 6.491699 9 7 0 3.764725 4.202468 11.976111 10 6 0 3.038855 11.816497 5.600999 11 6 0 1.474419 12.219244 4.280176 12 6 0 -0.110568 10.438700 5.111384 13 6 0 -0.053999 9.196426 4.179093 14 6 0 -1.351653 8.342117 4.377332 15 6 0 -1.365907 7.116378 3.454369 16 6 0 -1.473552 7.894171 5.808172 17 6 0 -2.183210 7.277922 8.052648 18 6 0 -0.863215 7.031636 7.771603 19 6 0 2.980869 4.684905 11.265097 20 6 0 0.124511 6.436284 8.682369 21 6 0 -0.109844 6.366560 10.063973 22 6 0 0.820459 5.791100 10.913779 23 6 0 2.016713 5.277021 10.391875 24 6 0 2.266429 5.348594 9.014411 25 6 0 1.326446 5.923439 8.173222 26 6 0 0.067773 9.647529 2.727445 27 6 0 1.184456 9.289982 1.969985 28 6 0 1.297012 9.716448 0.655299 29 6 0 0.330566 10.498859 0.042114 30 6 0 -0.788110 10.862855 0.785097 31 6 0 -0.898400 10.436319 2.098821 32 1 0 3.991816 11.872388 6.110071 33 1 0 0.826380 12.616671 3.511536 34 1 0 0.907645 7.989445 5.327673 35 1 0 -2.211412 8.975230 4.141368 36 1 0 -2.733404 7.070025 8.959114 37 1 0 -1.019837 6.780950 10.485378 38 1 0 0.631566 5.744511 11.980850 39 1 0 3.191768 4.951529 8.610887 40 1 0 1.515264 5.972362 7.106721 41 1 0 1.959306 8.679500 2.416377 42 1 0 0.452554 10.813419 -0.988216 43 1 0 -1.576567 11.472911 0.358251 44 1 0 -0.940311 11.089424 4.830621 45 1 0 -0.256496 10.114574 6.143208 46 1 0 -0.483925 6.497377 3.634078 47 1 0 -2.259252 6.513441 3.636410 48 1 0 -1.368446 7.423869 2.405820 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.922307 0.000000 3 F 8.717428 5.423034 0.000000 4 O 4.641381 4.246343 4.794275 0.000000 5 N 5.444026 3.892380 5.611242 2.848130 0.000000 6 N 5.927714 5.193826 6.211651 3.089305 1.350393 7 N 7.630551 5.341981 5.674077 4.503486 2.192111 8 N 2.556170 5.270352 7.410442 2.765481 4.379393 9 N 9.349873 12.701485 13.154009 9.019396 10.173800 10 C 7.209806 5.856603 6.195764 4.069352 2.082660 11 C 6.598132 4.033529 5.268348 3.814062 1.346097 12 C 4.088445 3.016568 5.831956 2.422651 1.445700 13 C 4.036671 2.886881 4.882178 1.403391 2.499969 14 C 2.848277 3.008266 5.879265 2.439416 3.847987 15 C 3.715981 3.810018 5.598588 2.961013 5.058047 16 C 1.737810 4.232022 7.163096 2.934550 4.264952 17 C 1.714949 6.342573 9.528588 4.981528 5.922411 18 C 2.543481 6.357044 8.779956 4.077637 5.341394 19 C 8.189727 11.584495 12.253440 7.984470 9.173459 20 C 3.983258 7.641686 9.478470 4.755267 6.053144 21 C 4.700010 8.732641 10.835068 6.077790 7.046576 22 C 6.074502 9.958742 11.631950 6.965158 7.957450 23 C 6.765347 10.226373 11.213898 6.770571 8.005416 24 C 6.297211 9.317508 9.909049 5.613792 7.145470 25 C 4.981831 7.997572 8.971089 4.475632 6.121663 26 C 5.266552 2.375434 3.626658 2.358708 3.021611 27 C 6.424698 3.624940 2.348326 2.648797 3.667113 28 C 7.594729 4.078909 1.344125 4.034506 4.686436 29 C 7.841753 3.617567 2.352329 4.948075 5.160814 30 C 6.928440 2.343892 3.609727 4.798661 4.721754 31 C 5.608106 1.354903 4.068389 3.687030 3.689120 32 H 7.994287 6.931705 6.843306 4.793950 3.124786 33 H 6.784955 3.429436 5.072185 4.303355 2.136391 34 H 4.107355 4.782620 5.739360 0.977393 3.235256 35 H 2.844261 2.291431 6.230103 3.356929 4.116599 36 H 2.449199 7.253078 10.608338 6.045402 6.846033 37 H 4.424270 8.742972 11.364877 6.579654 7.295953 38 H 6.771312 10.820890 12.680481 7.986259 8.805321 39 H 7.122522 9.757394 9.747629 5.801846 7.474005 40 H 4.925766 7.377873 7.961519 3.627814 5.625395 41 H 6.561854 4.514052 2.590116 2.249197 3.779841 42 H 8.875266 4.505112 2.596590 5.992301 6.130327 43 H 7.369725 2.555279 4.509679 5.768242 5.451842 44 H 4.154739 2.315659 6.152688 3.361341 2.072819 45 H 3.493934 3.843436 6.773107 2.724635 2.043143 46 H 4.209977 4.652464 5.472925 2.626608 5.185003 47 H 3.464772 4.390637 6.573842 3.943764 5.962005 48 H 4.611185 3.469975 4.882252 3.361991 5.264102 6 7 8 9 10 6 N 0.000000 7 N 2.262876 0.000000 8 N 4.441572 6.435651 0.000000 9 N 9.183848 11.271777 7.633103 0.000000 10 C 1.321727 1.358182 5.736817 9.957027 0.000000 11 C 2.203814 1.321808 5.670646 11.346436 2.086681 12 C 2.433194 3.602927 3.376504 10.051516 3.472307 13 C 3.300471 4.419444 2.972269 10.015775 4.295618 14 C 4.609962 5.902242 2.478146 10.052634 5.731076 15 C 5.742540 6.941947 3.172655 10.365054 6.789777 16 C 4.708980 6.432061 1.304747 8.894476 5.982422 17 C 6.024092 8.037139 2.306654 7.760793 7.340247 18 C 5.238468 7.367697 1.378609 6.862937 6.544660 19 C 8.249264 10.395413 6.487260 1.163064 9.107413 20 C 5.628111 7.868424 2.462858 5.393499 6.850908 21 C 6.538045 8.792308 3.732574 4.832375 7.715844 22 C 7.264154 9.515886 4.877801 3.510128 8.333806 23 C 7.193537 9.404977 5.090139 2.592299 8.170803 24 C 6.373721 8.543781 4.252006 3.511433 7.354033 25 C 5.539901 7.737824 2.871014 4.834140 6.654083 26 C 4.033761 4.385130 4.429253 11.351386 4.667875 27 C 4.410501 4.499250 5.185514 11.517949 4.796492 28 C 5.498623 5.081121 6.535058 12.831772 5.648378 29 C 6.191080 5.538902 7.210539 13.923300 6.322357 30 C 5.929515 5.442146 6.691983 13.795937 6.224790 31 C 4.919704 4.885084 5.366958 12.576426 5.447212 32 H 2.100819 2.150900 6.355508 9.658657 1.081856 33 H 3.232641 2.148794 6.166629 12.291530 3.146614 34 H 3.247197 5.033966 1.916718 8.167364 4.388974 35 H 5.086243 6.135696 3.322264 10.948821 6.145618 36 H 6.893207 8.925599 3.350541 7.716919 8.192979 37 H 6.903087 9.111480 4.073285 5.635858 8.104744 38 H 8.093179 10.325035 5.836140 3.492078 9.130529 39 H 6.636664 8.693802 4.891987 3.494869 7.497373 40 H 5.132477 7.224736 2.524708 5.648324 6.224343 41 H 4.199324 4.564550 4.928018 10.709429 4.598695 42 H 7.139659 6.266662 8.283675 14.924776 7.149327 43 H 6.725916 6.112022 7.453353 14.709297 6.993324 44 H 3.260678 3.958120 4.089055 10.982967 4.117751 45 H 2.519285 4.186327 2.765974 9.227458 3.748315 46 H 5.644309 6.975026 2.990953 9.638836 6.676212 47 H 6.640194 7.930152 3.470089 10.544169 7.749319 48 H 6.089318 6.953958 4.179880 11.327724 6.994902 11 12 13 14 15 11 C 0.000000 12 C 2.524565 0.000000 13 C 3.388763 1.554224 0.000000 14 C 4.798775 2.544560 1.566221 0.000000 15 C 5.898191 3.919107 2.563772 1.534438 0.000000 16 C 5.452666 2.969489 2.522874 1.504267 2.481318 17 C 7.212937 4.789301 4.818571 3.915603 4.673141 18 C 6.675768 4.387634 4.271682 3.671104 4.347228 19 C 10.383871 8.973925 8.931724 8.921168 9.263584 20 C 7.392170 5.369035 5.284859 4.934025 5.478673 21 C 8.379505 6.411744 6.530166 6.146772 6.769549 22 C 9.260312 7.492315 7.597165 7.345127 7.885389 23 C 9.265064 7.684520 7.632053 7.544231 7.934377 24 C 8.381295 6.840535 6.600795 6.599560 6.872626 25 C 7.403706 5.641582 5.345198 5.237461 5.562324 26 C 3.317129 2.518118 1.524994 2.537912 2.998430 27 C 3.741877 3.586785 2.534302 3.622929 3.665010 28 C 4.408537 4.728596 3.809564 4.770507 4.656854 29 C 4.714796 5.088783 4.354173 5.125965 5.095359 30 C 4.378860 4.399515 3.851639 4.424461 4.636265 31 C 3.683396 3.113875 2.564738 3.127736 3.616363 32 H 3.131471 4.458967 5.220925 6.634595 7.640521 33 H 1.081069 2.860235 3.594270 4.874961 5.921369 34 H 4.394278 2.661276 1.923745 2.476277 3.072548 35 H 4.912051 2.737923 2.169051 1.093480 2.154571 36 H 8.130971 5.747370 5.877872 4.951785 5.672249 37 H 8.619796 6.563971 6.821773 6.313126 7.047507 38 H 10.096185 8.353187 8.558804 8.276122 8.864130 39 H 8.632730 7.298013 6.942258 7.075432 7.214475 40 H 6.856717 5.154889 4.629058 4.613514 4.790573 41 H 4.029721 3.826516 2.725395 3.862851 3.818091 42 H 5.547658 6.136989 5.438046 6.176698 6.058999 43 H 5.024642 5.080454 4.701003 5.099556 5.348803 44 H 2.722206 1.091211 2.189402 2.814671 4.226144 45 H 3.300998 1.091336 2.177555 2.731170 4.177299 46 H 6.082132 4.225620 2.786888 2.169895 1.092406 47 H 6.849155 4.711693 3.515118 2.171810 1.093040 48 H 5.881388 4.241644 2.830941 2.174930 1.092708 16 17 18 19 20 16 C 0.000000 17 C 2.433321 0.000000 18 C 2.229695 1.371871 0.000000 19 C 7.740755 6.611450 5.699879 0.000000 20 C 3.597256 2.535839 1.469537 4.230437 0.000000 21 C 4.722832 3.029003 2.502969 3.717952 1.403073 22 C 5.979349 4.406670 3.774514 2.452440 2.424829 23 C 6.327856 5.207201 4.270654 1.429236 2.801202 24 C 5.545033 4.944349 3.764555 2.452855 2.425106 25 C 4.161399 3.763888 2.486768 3.718974 1.402459 26 C 3.865337 6.248180 5.757879 10.295886 6.765828 27 C 4.872882 7.237980 6.553767 10.527723 7.370426 28 C 6.127709 8.531068 7.906743 11.862530 8.750319 29 C 6.579261 8.992339 8.555218 12.914392 9.549921 30 C 5.874879 8.222855 7.968384 12.735881 9.099138 31 C 4.533498 6.861069 6.616159 11.495569 7.771083 32 H 6.766653 7.938115 7.054423 8.902596 7.150104 33 H 5.732908 7.627685 7.224647 11.299223 8.088716 34 H 2.431060 4.181524 3.166408 7.104312 3.778835 35 H 2.119283 4.263773 4.332875 9.803784 5.702936 36 H 3.492116 1.080562 2.215685 6.607516 2.940389 37 H 4.829221 2.742005 2.729825 4.583341 2.163138 38 H 6.866914 5.070018 4.648529 2.674751 3.408171 39 H 6.187048 5.883377 4.634019 2.675892 3.408471 40 H 3.783200 4.034597 2.687246 4.593216 2.152228 41 H 4.889328 7.133892 6.273797 9.762183 6.903705 42 H 7.643480 10.059037 9.631592 13.931789 10.620129 43 H 6.520707 8.784628 8.671308 13.631087 9.876852 44 H 3.383725 5.143327 5.012082 9.889186 6.133638 45 H 2.554147 3.924894 3.538967 8.136067 4.485792 46 H 2.767144 4.797977 4.189083 8.574515 5.085191 47 H 2.690779 4.482562 4.395141 9.433942 5.581216 48 H 3.436310 5.707171 5.403770 10.242326 6.526814 21 22 23 24 25 21 C 0.000000 22 C 1.385203 0.000000 23 C 2.411816 1.402741 0.000000 24 C 2.790073 2.427806 1.401745 0.000000 25 C 2.415414 2.790016 2.411793 1.386223 0.000000 26 C 8.038716 9.080454 9.035662 7.927224 6.716368 27 C 8.702543 9.610730 9.366149 8.144271 7.059315 28 C 10.085839 10.994174 10.725082 9.481174 8.420626 29 C 10.849310 11.857322 11.714446 10.524966 9.383026 30 C 10.333163 11.441171 11.461185 10.366238 9.135293 31 C 8.979332 10.111183 10.192693 9.150217 7.887609 32 H 7.922820 8.373480 8.107634 7.346566 6.837454 33 H 9.103562 10.068846 10.130470 9.229319 8.171949 34 H 5.108970 6.003741 5.850933 4.734177 3.541317 35 H 6.804337 8.074434 8.403727 7.546529 6.171363 36 H 2.932345 4.252800 5.275536 5.288168 4.291232 37 H 1.085076 2.133078 3.389864 3.874911 3.403885 38 H 2.147335 1.084662 2.159171 3.410175 3.874649 39 H 3.874843 3.410468 2.158384 1.084778 2.148391 40 H 3.397309 3.874184 3.395171 2.143039 1.084191 41 H 8.253290 9.046859 8.671143 7.397520 6.413864 42 H 11.926514 12.923487 12.751658 11.541534 10.421494 43 H 11.064679 12.224887 12.327786 11.278518 10.014884 44 H 7.098105 8.256958 8.570622 7.793870 6.557330 45 H 5.426004 6.527681 6.827926 6.109299 4.918565 46 H 6.442096 7.429286 7.308234 6.150783 4.920435 47 H 6.779019 7.935143 8.090050 7.124714 5.812744 48 H 7.832578 8.935469 8.935621 7.822567 6.540387 26 27 28 29 30 26 C 0.000000 27 C 1.395911 0.000000 28 C 2.410305 1.386701 0.000000 29 C 2.829280 2.430473 1.386428 0.000000 30 C 2.445868 2.787276 2.383030 1.391386 0.000000 31 C 1.396728 2.380961 2.724299 2.396730 1.385629 32 H 5.638285 5.629423 6.454810 7.218825 7.226493 33 H 3.163240 3.683946 4.097668 4.094856 3.621591 34 H 3.196218 3.611384 4.996521 5.879397 5.636228 35 H 2.765113 4.043005 5.001112 5.058358 4.105298 36 H 7.302316 8.314190 9.602143 10.032831 9.218692 37 H 8.341804 9.146916 10.517385 11.167283 10.526685 38 H 10.058674 10.634542 12.020283 12.854098 12.391845 39 H 8.150255 8.182485 9.464984 10.601095 10.584243 40 H 5.897469 6.123896 7.462349 8.473568 8.317776 41 H 2.147496 1.082750 2.148322 3.405875 3.869937 42 H 3.913246 3.406977 2.148860 1.084163 2.164793 43 H 3.413056 3.871190 3.380956 2.164689 1.084449 44 H 2.742015 3.991975 4.931936 4.989359 4.054722 45 H 3.462761 4.491334 5.717433 6.141308 5.436165 46 H 3.324126 3.653949 4.733633 5.438516 5.221745 47 H 4.007964 4.727079 5.638554 5.959000 5.404780 48 H 2.666615 3.192122 3.927457 4.234303 3.845798 31 32 33 34 35 31 C 0.000000 32 H 6.485879 0.000000 33 H 3.118423 4.162490 0.000000 34 H 4.435592 5.020109 4.971537 0.000000 35 H 2.833863 7.123858 4.783823 3.479599 0.000000 36 H 7.858931 8.741184 8.550640 5.223976 5.207010 37 H 9.149361 8.377512 9.278935 5.637159 6.817711 38 H 11.045739 9.127332 10.908429 7.027141 8.943017 39 H 9.445602 7.402191 9.505411 5.022514 8.084623 40 H 7.129639 6.475872 7.585958 2.757325 5.630155 41 H 3.369531 5.288573 4.240779 3.171405 4.523045 42 H 3.390734 8.002091 4.862019 6.933425 6.065335 43 H 2.136356 8.015603 4.126202 6.557514 4.577489 44 H 2.809099 5.155181 2.682101 3.643058 2.561364 45 H 4.107630 4.597734 3.789301 2.556657 3.021120 46 H 4.247831 7.419807 6.259208 2.651603 3.062893 47 H 4.427762 8.597276 6.840039 3.881777 2.513499 48 H 3.064319 7.889436 5.745004 3.746691 2.475770 36 37 38 39 40 36 H 0.000000 37 H 2.312868 0.000000 38 H 4.712844 2.457188 0.000000 39 H 6.302138 4.959648 4.305822 0.000000 40 H 4.763129 4.300683 4.958828 2.472909 0.000000 41 H 8.210928 8.808437 10.092383 7.334077 5.433700 42 H 11.095616 12.250392 13.925608 11.576175 9.491743 43 H 9.731316 11.175112 13.144399 11.548655 9.238902 44 H 6.034501 7.109539 9.064473 8.308925 6.115129 45 H 4.830495 5.527222 7.346031 6.681093 4.607105 46 H 5.808967 6.878076 8.454569 6.377224 4.041243 47 H 5.372688 6.965347 8.864409 7.543116 5.155850 48 H 6.703280 8.112590 9.924791 8.087699 5.702730 41 42 43 44 45 41 H 0.000000 42 H 4.291290 0.000000 43 H 4.953930 2.522942 0.000000 44 H 4.477062 5.989584 4.533649 0.000000 45 H 4.567109 7.200579 6.087149 1.772235 0.000000 46 H 3.494829 6.393028 6.056471 4.767275 4.408126 47 H 4.896583 6.872472 5.984039 4.909722 4.823197 48 H 3.556776 5.130748 4.542092 4.415796 4.737552 46 47 48 46 H 0.000000 47 H 1.775401 0.000000 48 H 1.774650 1.771091 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2295883 0.0722157 0.0655256 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2351512792 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-53453.chk" B after Tr= -0.000018 -0.000008 0.000012 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40649283. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 2929. Iteration 1 A*A^-1 deviation from orthogonality is 3.56D-15 for 1350 735. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 241. Iteration 1 A^-1*A deviation from orthogonality is 3.77D-15 for 3136 1504. Error on total polarization charges = 0.00935 SCF Done: E(RAPF) = -1794.20712089 A.U. after 3 cycles NFock= 3 Conv=0.77D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000106 0.000000293 -0.000000129 2 9 0.000000346 0.000000764 0.000000467 3 9 0.000000055 0.000000685 0.000000009 4 8 -0.000000032 0.000000020 -0.000000018 5 7 0.000000187 0.000000169 0.000000299 6 7 0.000000512 -0.000000418 0.000000344 7 7 0.000000489 -0.000000210 0.000000729 8 7 -0.000000321 0.000000058 -0.000000270 9 7 -0.000000518 -0.000001609 -0.000000932 10 6 0.000000569 -0.000000316 0.000000575 11 6 0.000000589 -0.000000040 0.000000667 12 6 0.000000122 -0.000000038 0.000000375 13 6 -0.000000002 0.000000474 -0.000000101 14 6 -0.000000080 0.000000528 0.000000040 15 6 -0.000000182 0.000000572 -0.000000219 16 6 0.000000137 0.000000110 -0.000000095 17 6 -0.000000181 -0.000000092 -0.000000103 18 6 -0.000000059 -0.000000303 -0.000000279 19 6 -0.000000257 -0.000001502 -0.000000627 20 6 -0.000000198 -0.000000570 -0.000000300 21 6 -0.000000171 -0.000000746 -0.000000345 22 6 -0.000000129 -0.000001088 -0.000000516 23 6 -0.000000494 -0.000001029 -0.000000724 24 6 -0.000000383 -0.000000916 -0.000000598 25 6 -0.000000217 -0.000000701 -0.000000470 26 6 0.000000138 0.000000523 0.000000097 27 6 -0.000000203 0.000000602 0.000000249 28 6 0.000000085 0.000000589 0.000000478 29 6 0.000000174 0.000001007 0.000000183 30 6 0.000000100 0.000001047 0.000000465 31 6 0.000000313 0.000000595 0.000000739 32 1 0.000000473 -0.000000619 0.000000500 33 1 0.000000540 0.000000253 0.000000743 34 1 -0.000000044 -0.000000075 -0.000000085 35 1 0.000000017 0.000000559 0.000000140 36 1 -0.000000103 -0.000000212 -0.000000098 37 1 -0.000000142 -0.000000659 -0.000000273 38 1 -0.000000206 -0.000001197 -0.000000507 39 1 -0.000000444 -0.000000988 -0.000000701 40 1 -0.000000351 -0.000000461 -0.000000511 41 1 -0.000000074 0.000000355 -0.000000092 42 1 0.000000157 0.000001156 0.000000343 43 1 0.000000243 0.000001215 0.000000551 44 1 0.000000375 0.000000315 0.000000439 45 1 0.000000248 -0.000000035 0.000000315 46 1 -0.000000388 0.000000452 -0.000000361 47 1 -0.000000351 0.000000694 -0.000000284 48 1 -0.000000235 0.000000788 -0.000000103 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001609 RMS 0.000000503 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000345 RMS 0.000000064 Search for a local minimum. Step number 134 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 134 DE= 5.00D-11 DEPred=-1.29D-11 R=-3.88D+00 Trust test=-3.88D+00 RLast= 7.59D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 -1 -1 -1 0 -1 0 0 -1 0 -1 -1 -1 0 -1 ITU= 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 0 -1 -1 0 -1 -1 ITU= 0 0 -1 0 -1 0 0 -1 -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 ITU= -1 0 0 0 -1 -1 0 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 Eigenvalues --- 0.00222 0.00286 0.00302 0.00402 0.00504 Eigenvalues --- 0.00813 0.00948 0.01268 0.01473 0.01637 Eigenvalues --- 0.01795 0.01929 0.02049 0.02068 0.02079 Eigenvalues --- 0.02129 0.02143 0.02154 0.02175 0.02186 Eigenvalues --- 0.02195 0.02202 0.02213 0.02229 0.02234 Eigenvalues --- 0.02255 0.02268 0.02290 0.02305 0.02413 Eigenvalues --- 0.02476 0.02502 0.03123 0.04586 0.04694 Eigenvalues --- 0.04884 0.05088 0.05497 0.05563 0.05582 Eigenvalues --- 0.05801 0.06104 0.06284 0.06627 0.07318 Eigenvalues --- 0.07400 0.08459 0.08638 0.09900 0.12600 Eigenvalues --- 0.15078 0.15507 0.15784 0.15944 0.15959 Eigenvalues --- 0.15994 0.16001 0.16002 0.16011 0.16021 Eigenvalues --- 0.16026 0.16121 0.16191 0.16967 0.18637 Eigenvalues --- 0.19119 0.19349 0.20690 0.21998 0.22062 Eigenvalues --- 0.22355 0.22818 0.23015 0.23409 0.23760 Eigenvalues --- 0.23982 0.24477 0.24678 0.24852 0.24981 Eigenvalues --- 0.25087 0.25173 0.25808 0.26404 0.26583 Eigenvalues --- 0.27226 0.28521 0.29405 0.30088 0.31096 Eigenvalues --- 0.32188 0.33623 0.34445 0.34502 0.34532 Eigenvalues --- 0.34671 0.34741 0.34816 0.34997 0.35354 Eigenvalues --- 0.35415 0.35439 0.35466 0.35496 0.35577 Eigenvalues --- 0.35686 0.35982 0.36126 0.36543 0.37110 Eigenvalues --- 0.39627 0.40892 0.41299 0.42137 0.42340 Eigenvalues --- 0.42872 0.44216 0.45320 0.45568 0.46570 Eigenvalues --- 0.46785 0.46879 0.47225 0.47366 0.47549 Eigenvalues --- 0.47935 0.48504 0.49181 0.51298 0.51475 Eigenvalues --- 0.52637 0.53756 0.54057 0.56218 0.59269 Eigenvalues --- 0.65091 0.67583 1.26679 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 134 133 132 131 130 129 128 127 126 125 RFO step: Lambda=-5.14399437D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.21648123D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002602 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28399 0.00000 0.00000 0.00000 0.00000 3.28399 R2 3.24078 0.00000 0.00000 0.00000 0.00000 3.24078 R3 2.56040 -0.00000 0.00000 -0.00000 -0.00000 2.56039 R4 2.54003 0.00000 0.00000 0.00000 0.00000 2.54003 R5 2.65202 0.00000 0.00000 0.00000 0.00000 2.65202 R6 1.84701 0.00000 0.00000 0.00000 0.00000 1.84701 R7 2.55187 0.00000 0.00000 0.00000 0.00000 2.55187 R8 2.54376 -0.00000 0.00000 -0.00000 -0.00000 2.54375 R9 2.73198 0.00000 0.00000 0.00000 0.00000 2.73198 R10 2.49770 0.00000 0.00000 -0.00000 -0.00000 2.49770 R11 2.56659 -0.00000 0.00000 -0.00000 -0.00000 2.56659 R12 2.49785 -0.00000 0.00000 0.00000 0.00000 2.49785 R13 2.46561 -0.00000 0.00000 -0.00000 -0.00000 2.46561 R14 2.60519 0.00000 0.00000 -0.00000 -0.00000 2.60519 R15 2.19787 -0.00000 0.00000 -0.00000 -0.00000 2.19787 R16 2.04441 -0.00000 0.00000 -0.00000 -0.00000 2.04441 R17 2.04293 -0.00000 0.00000 0.00000 0.00000 2.04293 R18 2.93706 -0.00000 0.00000 -0.00000 -0.00000 2.93706 R19 2.06209 0.00000 0.00000 0.00000 0.00000 2.06209 R20 2.06233 0.00000 0.00000 0.00000 0.00000 2.06233 R21 2.95973 -0.00000 0.00000 0.00000 0.00000 2.95973 R22 2.88182 -0.00000 0.00000 -0.00000 -0.00000 2.88182 R23 2.89967 0.00000 0.00000 -0.00000 -0.00000 2.89967 R24 2.84265 -0.00000 0.00000 -0.00000 -0.00000 2.84265 R25 2.06638 -0.00000 0.00000 -0.00000 -0.00000 2.06638 R26 2.06435 -0.00000 0.00000 -0.00000 -0.00000 2.06435 R27 2.06555 0.00000 0.00000 0.00000 0.00000 2.06555 R28 2.06492 -0.00000 0.00000 -0.00000 -0.00000 2.06492 R29 2.59246 0.00000 0.00000 0.00000 0.00000 2.59246 R30 2.04197 0.00000 0.00000 0.00000 0.00000 2.04197 R31 2.77702 0.00000 0.00000 0.00000 0.00000 2.77702 R32 2.70086 0.00000 0.00000 0.00000 0.00000 2.70086 R33 2.65142 0.00000 0.00000 -0.00000 -0.00000 2.65142 R34 2.65026 0.00000 0.00000 0.00000 0.00000 2.65026 R35 2.61765 0.00000 0.00000 0.00000 0.00000 2.61766 R36 2.05050 0.00000 0.00000 0.00000 0.00000 2.05050 R37 2.65080 -0.00000 0.00000 -0.00000 -0.00000 2.65080 R38 2.04971 -0.00000 0.00000 0.00000 0.00000 2.04971 R39 2.64891 -0.00000 0.00000 0.00000 0.00000 2.64891 R40 2.61958 -0.00000 0.00000 -0.00000 -0.00000 2.61958 R41 2.04993 -0.00000 0.00000 -0.00000 -0.00000 2.04993 R42 2.04882 0.00000 0.00000 0.00000 0.00000 2.04882 R43 2.63789 -0.00000 0.00000 -0.00000 -0.00000 2.63789 R44 2.63943 -0.00000 0.00000 -0.00000 -0.00000 2.63943 R45 2.62049 -0.00000 0.00000 -0.00000 -0.00000 2.62049 R46 2.04610 -0.00000 0.00000 -0.00000 -0.00000 2.04610 R47 2.61997 0.00000 0.00000 0.00000 0.00000 2.61997 R48 2.62934 0.00000 0.00000 0.00000 0.00000 2.62934 R49 2.04877 0.00000 0.00000 0.00000 0.00000 2.04877 R50 2.61846 0.00000 0.00000 0.00000 0.00000 2.61846 R51 2.04931 0.00000 0.00000 0.00000 0.00000 2.04931 A1 1.56409 0.00000 0.00000 -0.00000 -0.00000 1.56409 A2 1.85758 0.00000 0.00000 0.00000 0.00000 1.85758 A3 1.91338 -0.00000 0.00000 -0.00000 -0.00000 1.91338 A4 2.11061 0.00000 0.00000 0.00000 0.00000 2.11061 A5 2.25878 0.00000 0.00000 0.00000 0.00000 2.25878 A6 1.78733 0.00000 0.00000 0.00000 0.00000 1.78734 A7 1.78476 0.00000 0.00000 0.00000 0.00000 1.78476 A8 1.96107 0.00000 0.00000 0.00000 0.00000 1.96107 A9 2.01072 -0.00000 0.00000 -0.00000 -0.00000 2.01072 A10 2.12132 0.00000 0.00000 0.00000 0.00000 2.12132 A11 2.15113 0.00000 0.00000 -0.00000 -0.00000 2.15113 A12 1.92858 0.00000 0.00000 0.00000 0.00000 1.92858 A13 2.14607 -0.00000 0.00000 -0.00000 -0.00000 2.14607 A14 2.20848 -0.00000 0.00000 -0.00000 -0.00000 2.20848 A15 1.96939 0.00000 0.00000 0.00000 0.00000 1.96939 A16 1.89858 -0.00000 0.00000 -0.00000 -0.00000 1.89858 A17 1.85784 -0.00000 0.00000 0.00000 0.00000 1.85784 A18 1.92835 -0.00000 0.00000 -0.00000 -0.00000 1.92835 A19 1.91199 -0.00000 0.00000 0.00000 0.00000 1.91199 A20 1.89515 0.00000 0.00000 0.00000 0.00000 1.89515 A21 1.91794 0.00000 0.00000 0.00000 0.00000 1.91794 A22 1.92584 0.00000 0.00000 -0.00000 -0.00000 1.92584 A23 1.87165 0.00000 0.00000 0.00000 0.00000 1.87165 A24 1.90699 -0.00000 0.00000 -0.00000 -0.00000 1.90699 A25 1.91502 -0.00000 0.00000 -0.00000 -0.00000 1.91502 A26 1.92623 0.00000 0.00000 -0.00000 -0.00000 1.92623 A27 1.94689 0.00000 0.00000 0.00000 0.00000 1.94689 A28 1.92833 -0.00000 0.00000 -0.00000 -0.00000 1.92833 A29 1.88421 -0.00000 0.00000 0.00000 0.00000 1.88421 A30 1.91082 0.00000 0.00000 0.00000 0.00000 1.91082 A31 1.90224 -0.00000 0.00000 -0.00000 -0.00000 1.90224 A32 1.89015 0.00000 0.00000 0.00000 0.00000 1.89015 A33 1.92431 0.00000 0.00000 0.00000 0.00000 1.92431 A34 1.92629 -0.00000 0.00000 -0.00000 -0.00000 1.92629 A35 1.93096 -0.00000 0.00000 -0.00000 -0.00000 1.93095 A36 1.89643 -0.00000 0.00000 0.00000 0.00000 1.89643 A37 1.89567 -0.00000 0.00000 0.00000 0.00000 1.89567 A38 1.88930 0.00000 0.00000 0.00000 0.00000 1.88930 A39 1.98177 0.00000 0.00000 0.00000 0.00000 1.98177 A40 2.14274 -0.00000 0.00000 -0.00000 -0.00000 2.14274 A41 2.15838 0.00000 0.00000 0.00000 0.00000 2.15838 A42 1.92822 -0.00000 0.00000 -0.00000 -0.00000 1.92822 A43 2.10590 0.00000 0.00000 0.00000 0.00000 2.10590 A44 2.24879 -0.00000 0.00000 -0.00000 -0.00000 2.24879 A45 1.98955 -0.00000 0.00000 0.00000 0.00000 1.98955 A46 2.08860 0.00000 0.00000 0.00000 0.00000 2.08860 A47 2.20493 -0.00000 0.00000 -0.00000 -0.00000 2.20493 A48 2.11548 0.00000 0.00000 -0.00000 -0.00000 2.11548 A49 2.09345 -0.00000 0.00000 -0.00000 -0.00000 2.09345 A50 2.07426 -0.00000 0.00000 0.00000 0.00000 2.07426 A51 2.10897 -0.00000 0.00000 -0.00000 -0.00000 2.10897 A52 2.09847 -0.00000 0.00000 -0.00000 -0.00000 2.09847 A53 2.07560 0.00000 0.00000 0.00000 0.00000 2.07560 A54 2.09063 0.00000 0.00000 -0.00000 -0.00000 2.09063 A55 2.09951 0.00000 0.00000 0.00000 0.00000 2.09951 A56 2.09301 -0.00000 0.00000 -0.00000 -0.00000 2.09301 A57 2.09417 -0.00000 0.00000 -0.00000 -0.00000 2.09417 A58 2.09597 -0.00000 0.00000 -0.00000 -0.00000 2.09597 A59 2.09304 0.00000 0.00000 0.00000 0.00000 2.09304 A60 2.09057 -0.00000 0.00000 -0.00000 -0.00000 2.09057 A61 2.09303 -0.00000 0.00000 -0.00000 -0.00000 2.09303 A62 2.09958 0.00000 0.00000 0.00000 0.00000 2.09958 A63 2.10886 -0.00000 0.00000 -0.00000 -0.00000 2.10886 A64 2.08274 -0.00000 0.00000 -0.00000 -0.00000 2.08274 A65 2.09156 0.00000 0.00000 0.00000 0.00000 2.09156 A66 2.09976 0.00000 0.00000 0.00000 0.00000 2.09976 A67 2.14152 -0.00000 0.00000 -0.00000 -0.00000 2.14152 A68 2.04182 0.00000 0.00000 0.00000 0.00000 2.04182 A69 2.09510 0.00000 0.00000 -0.00000 -0.00000 2.09510 A70 2.08655 0.00000 0.00000 0.00000 0.00000 2.08655 A71 2.10154 -0.00000 0.00000 -0.00000 -0.00000 2.10154 A72 2.07013 0.00000 0.00000 0.00000 0.00000 2.07013 A73 2.07623 -0.00000 0.00000 -0.00000 -0.00000 2.07623 A74 2.13682 -0.00000 0.00000 0.00000 0.00000 2.13682 A75 2.06226 -0.00000 0.00000 -0.00000 -0.00000 2.06226 A76 2.10090 0.00000 0.00000 0.00000 0.00000 2.10090 A77 2.12003 0.00000 0.00000 0.00000 0.00000 2.12003 A78 2.08259 -0.00000 0.00000 -0.00000 -0.00000 2.08259 A79 2.11945 0.00000 0.00000 0.00000 0.00000 2.11945 A80 2.08114 0.00000 0.00000 -0.00000 -0.00000 2.08114 A81 2.08334 -0.00000 0.00000 -0.00000 -0.00000 2.08334 A82 2.05206 0.00000 0.00000 0.00000 0.00000 2.05206 A83 2.14778 0.00000 0.00000 0.00000 0.00000 2.14778 A84 3.14103 -0.00000 0.00000 0.00000 0.00000 3.14103 A85 3.14245 0.00000 0.00000 0.00000 0.00000 3.14245 D1 0.00082 0.00000 0.00000 0.00000 0.00000 0.00082 D2 3.11686 0.00000 0.00000 0.00000 0.00000 3.11687 D3 0.00676 -0.00000 0.00000 -0.00000 -0.00000 0.00676 D4 -3.11186 -0.00000 0.00000 0.00000 0.00000 -3.11186 D5 1.27053 -0.00000 0.00000 0.00000 0.00000 1.27053 D6 -0.83348 0.00000 0.00000 0.00000 0.00000 -0.83348 D7 -2.93207 -0.00000 0.00000 0.00000 0.00000 -2.93207 D8 0.00186 0.00000 0.00000 0.00000 0.00000 0.00187 D9 3.11518 0.00000 0.00000 0.00000 0.00000 3.11518 D10 -0.00285 -0.00000 0.00000 -0.00000 -0.00000 -0.00285 D11 -3.13384 -0.00000 0.00000 -0.00000 -0.00000 -3.13384 D12 -3.11304 -0.00000 0.00000 -0.00000 -0.00000 -3.11304 D13 0.03915 -0.00000 0.00000 -0.00000 -0.00000 0.03915 D14 -1.56342 -0.00000 0.00000 0.00000 0.00000 -1.56341 D15 2.57340 0.00000 0.00000 0.00001 0.00001 2.57340 D16 0.53431 0.00000 0.00000 0.00001 0.00001 0.53431 D17 1.54369 -0.00000 0.00000 0.00001 0.00001 1.54370 D18 -0.60268 0.00000 0.00000 0.00001 0.00001 -0.60267 D19 -2.64177 0.00000 0.00000 0.00001 0.00001 -2.64176 D20 -0.00034 -0.00000 0.00000 -0.00000 -0.00000 -0.00034 D21 3.13368 -0.00000 0.00000 -0.00000 -0.00000 3.13367 D22 -0.00129 0.00000 0.00000 0.00000 0.00000 -0.00129 D23 -3.13516 -0.00000 0.00000 0.00000 0.00000 -3.13516 D24 0.00243 0.00000 0.00000 0.00000 0.00000 0.00243 D25 3.13295 -0.00000 0.00000 -0.00000 -0.00000 3.13295 D26 -0.00822 -0.00000 0.00000 -0.00000 -0.00000 -0.00822 D27 -3.12400 -0.00000 0.00000 -0.00000 -0.00000 -3.12401 D28 0.01375 -0.00000 0.00000 -0.00000 -0.00000 0.01375 D29 3.14111 -0.00000 0.00000 -0.00000 -0.00000 3.14111 D30 0.92107 0.00000 0.00000 0.00000 0.00000 0.92107 D31 3.03642 0.00000 0.00000 0.00000 0.00000 3.03642 D32 -1.13276 -0.00000 0.00000 -0.00000 -0.00000 -1.13276 D33 3.05077 0.00000 0.00000 -0.00000 -0.00000 3.05077 D34 -1.11706 0.00000 0.00000 -0.00000 -0.00000 -1.11706 D35 0.99694 -0.00000 0.00000 -0.00000 -0.00000 0.99694 D36 -1.14529 -0.00000 0.00000 -0.00000 -0.00000 -1.14529 D37 0.97006 0.00000 0.00000 -0.00000 -0.00000 0.97006 D38 3.08406 -0.00000 0.00000 -0.00000 -0.00000 3.08406 D39 -1.05488 -0.00000 0.00000 0.00000 0.00000 -1.05488 D40 1.07487 0.00000 0.00000 0.00000 0.00000 1.07487 D41 3.13880 -0.00000 0.00000 0.00000 0.00000 3.13880 D42 3.11775 -0.00000 0.00000 0.00000 0.00000 3.11775 D43 -1.03568 0.00000 0.00000 0.00000 0.00000 -1.03568 D44 1.02825 -0.00000 0.00000 0.00000 0.00000 1.02825 D45 1.01057 0.00000 0.00000 0.00000 0.00000 1.01057 D46 3.14033 0.00000 0.00000 0.00000 0.00000 3.14033 D47 -1.07893 0.00000 0.00000 0.00000 0.00000 -1.07892 D48 -0.01249 -0.00000 0.00000 -0.00000 -0.00000 -0.01249 D49 -3.14008 -0.00000 0.00000 -0.00000 -0.00000 -3.14008 D50 2.06998 0.00000 0.00000 0.00000 0.00000 2.06998 D51 -1.05761 0.00000 0.00000 0.00000 0.00000 -1.05761 D52 -2.11083 -0.00000 0.00000 -0.00000 -0.00000 -2.11083 D53 1.04477 -0.00000 0.00000 -0.00000 -0.00000 1.04477 D54 1.00718 -0.00000 0.00000 0.00000 0.00000 1.00718 D55 3.10242 0.00000 0.00000 0.00000 0.00000 3.10242 D56 -1.09013 -0.00000 0.00000 0.00000 0.00000 -1.09012 D57 -1.13264 0.00000 0.00000 0.00000 0.00000 -1.13264 D58 0.96260 0.00000 0.00000 0.00000 0.00000 0.96261 D59 3.05324 0.00000 0.00000 0.00000 0.00000 3.05324 D60 3.08599 0.00000 0.00000 0.00000 0.00000 3.08600 D61 -1.10195 0.00000 0.00000 0.00000 0.00000 -1.10194 D62 0.98869 -0.00000 0.00000 0.00000 0.00000 0.98869 D63 2.36178 -0.00000 0.00000 -0.00001 -0.00001 2.36177 D64 -0.80795 -0.00000 0.00000 -0.00001 -0.00001 -0.80796 D65 -1.77058 -0.00000 0.00000 -0.00001 -0.00001 -1.77059 D66 1.34288 -0.00000 0.00000 -0.00001 -0.00001 1.34287 D67 0.30148 -0.00000 0.00000 -0.00001 -0.00001 0.30147 D68 -2.86825 -0.00000 0.00000 -0.00001 -0.00001 -2.86826 D69 -0.01286 0.00000 0.00000 0.00000 0.00000 -0.01286 D70 -3.13910 0.00000 0.00000 0.00000 0.00000 -3.13910 D71 3.10336 0.00000 0.00000 -0.00000 -0.00000 3.10336 D72 -0.02288 -0.00000 0.00000 -0.00000 -0.00000 -0.02288 D73 2.86913 -0.00000 0.00000 -0.00003 -0.00003 2.86909 D74 -0.27391 -0.00000 0.00000 -0.00003 -0.00003 -0.27395 D75 -0.28861 -0.00000 0.00000 -0.00004 -0.00004 -0.28864 D76 2.85154 -0.00000 0.00000 -0.00004 -0.00004 2.85150 D77 3.12972 -0.00000 0.00000 -0.00000 -0.00000 3.12972 D78 -0.03088 -0.00000 0.00000 -0.00000 -0.00000 -0.03088 D79 -0.01044 0.00000 0.00000 -0.00000 -0.00000 -0.01044 D80 3.11215 -0.00000 0.00000 -0.00000 -0.00000 3.11214 D81 -3.13286 0.00000 0.00000 0.00000 0.00000 -3.13286 D82 0.00039 -0.00000 0.00000 0.00000 0.00000 0.00039 D83 0.00732 0.00000 0.00000 0.00000 0.00000 0.00732 D84 3.14057 -0.00000 0.00000 0.00000 0.00000 3.14057 D85 0.00632 -0.00000 0.00000 0.00000 0.00000 0.00632 D86 3.13841 -0.00000 0.00000 -0.00000 -0.00000 3.13841 D87 -3.11651 0.00000 0.00000 0.00000 0.00000 -3.11651 D88 0.01558 0.00000 0.00000 0.00000 0.00000 0.01558 D89 3.13927 0.00000 0.00000 0.00000 0.00000 3.13927 D90 0.00104 0.00000 0.00000 0.00000 0.00000 0.00104 D91 0.00714 0.00000 0.00000 0.00000 0.00000 0.00714 D92 -3.13109 0.00000 0.00000 0.00000 0.00000 -3.13108 D93 3.14085 0.00000 0.00000 -0.00000 -0.00000 3.14085 D94 0.00279 0.00000 0.00000 0.00000 0.00000 0.00279 D95 -0.00411 0.00000 0.00000 -0.00000 -0.00000 -0.00411 D96 3.14101 0.00000 0.00000 -0.00000 -0.00000 3.14101 D97 -0.00013 -0.00000 0.00000 -0.00000 -0.00000 -0.00013 D98 -3.13335 0.00000 0.00000 -0.00000 -0.00000 -3.13335 D99 3.13792 -0.00000 0.00000 -0.00000 -0.00000 3.13792 D100 0.00470 0.00000 0.00000 -0.00000 -0.00000 0.00470 D101 -3.12829 0.00000 0.00000 -0.00000 -0.00000 -3.12829 D102 0.01275 0.00000 0.00000 -0.00000 -0.00000 0.01275 D103 0.00008 -0.00000 0.00000 -0.00000 -0.00000 0.00008 D104 3.14111 -0.00000 0.00000 -0.00000 -0.00000 3.14111 D105 -0.01083 -0.00000 0.00000 0.00000 0.00000 -0.01083 D106 3.12856 0.00000 0.00000 0.00000 0.00000 3.12856 D107 -3.13886 0.00000 0.00000 0.00000 0.00000 -3.13885 D108 0.00054 0.00000 0.00000 0.00000 0.00000 0.00054 D109 3.14109 -0.00000 0.00000 0.00000 0.00000 3.14109 D110 -0.00063 -0.00000 0.00000 0.00000 0.00000 -0.00063 D111 0.00006 -0.00000 0.00000 -0.00000 -0.00000 0.00006 D112 3.14153 0.00000 0.00000 -0.00000 -0.00000 3.14153 D113 -3.14116 0.00000 0.00000 0.00000 0.00000 -3.14116 D114 0.00016 0.00000 0.00000 0.00000 0.00000 0.00016 D115 0.00055 0.00000 0.00000 0.00000 0.00000 0.00055 D116 -3.14131 0.00000 0.00000 0.00000 0.00000 -3.14131 D117 0.00006 -0.00000 0.00000 -0.00000 -0.00000 0.00006 D118 -3.14080 -0.00000 0.00000 -0.00000 -0.00000 -3.14080 D119 -3.14126 0.00000 0.00000 -0.00000 -0.00000 -3.14126 D120 0.00106 0.00000 0.00000 -0.00000 -0.00000 0.00106 D121 3.13882 -0.00000 0.00000 -0.00000 -0.00000 3.13881 D122 -0.00061 -0.00000 0.00000 -0.00000 -0.00000 -0.00061 D123 -0.00349 -0.00000 0.00000 -0.00000 -0.00000 -0.00349 D124 3.14026 -0.00000 0.00000 -0.00000 -0.00000 3.14026 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000169 0.000006 NO RMS Displacement 0.000026 0.000004 NO Predicted change in Energy=-1.416518D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964999 7.977812 6.696178 2 9 0 -2.000557 10.814025 2.790445 3 9 0 2.384599 9.355888 -0.047429 4 8 0 1.084291 8.430112 4.473325 5 7 0 1.112225 11.209737 5.093616 6 7 0 2.117102 10.937285 5.953589 7 7 0 2.694581 12.634689 4.573031 8 7 0 -0.488041 7.380424 6.491696 9 7 0 3.764716 4.202448 11.976109 10 6 0 3.038841 11.816515 5.601007 11 6 0 1.474404 12.219257 4.280184 12 6 0 -0.110574 10.438699 5.111382 13 6 0 -0.053996 9.196425 4.179092 14 6 0 -1.351647 8.342111 4.377328 15 6 0 -1.365894 7.116371 3.454367 16 6 0 -1.473547 7.894167 5.808168 17 6 0 -2.183205 7.277929 8.052648 18 6 0 -0.863211 7.031637 7.771602 19 6 0 2.980862 4.684889 11.265095 20 6 0 0.124513 6.436283 8.682368 21 6 0 -0.109821 6.366602 10.063978 22 6 0 0.820479 5.791137 10.913783 23 6 0 2.016709 5.277011 10.391874 24 6 0 2.266406 5.348541 9.014403 25 6 0 1.326427 5.923392 8.173215 26 6 0 0.067776 9.647530 2.727445 27 6 0 1.184462 9.289989 1.969986 28 6 0 1.297017 9.716455 0.655300 29 6 0 0.330568 10.498861 0.042114 30 6 0 -0.788111 10.862852 0.785096 31 6 0 -0.898399 10.436315 2.098820 32 1 0 3.991800 11.872410 6.110081 33 1 0 0.826363 12.616683 3.511544 34 1 0 0.907650 7.989447 5.327673 35 1 0 -2.211409 8.975219 4.141361 36 1 0 -2.733396 7.070035 8.959116 37 1 0 -1.019796 6.781031 10.485385 38 1 0 0.631602 5.744582 11.980859 39 1 0 3.191728 4.951440 8.610876 40 1 0 1.515228 5.972283 7.106709 41 1 0 1.959314 8.679510 2.416378 42 1 0 0.452555 10.813422 -0.988216 43 1 0 -1.576572 11.472904 0.358251 44 1 0 -0.940318 11.089420 4.830616 45 1 0 -0.256503 10.114574 6.143206 46 1 0 -0.483911 6.497372 3.634080 47 1 0 -2.259238 6.513432 3.636405 48 1 0 -1.368429 7.423861 2.405818 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.922297 0.000000 3 F 8.717427 5.423033 0.000000 4 O 4.641379 4.246341 4.794276 0.000000 5 N 5.444014 3.892377 5.611242 2.848132 0.000000 6 N 5.927703 5.193822 6.211650 3.089304 1.350393 7 N 7.630538 5.341980 5.674088 4.503493 2.192111 8 N 2.556170 5.270349 7.410444 2.765482 4.379396 9 N 9.349872 12.701486 13.154016 9.019401 10.173815 10 C 7.209794 5.856601 6.195769 4.069356 2.082661 11 C 6.598119 4.033528 5.268356 3.814068 1.346097 12 C 4.088434 3.016564 5.831955 2.422652 1.445700 13 C 4.036666 2.886879 4.882178 1.403391 2.499970 14 C 2.848277 3.008262 5.879265 2.439416 3.847988 15 C 3.715987 3.810018 5.598589 2.961012 5.058048 16 C 1.737811 4.232017 7.163096 2.934549 4.264950 17 C 1.714949 6.342564 9.528588 4.981526 5.922401 18 C 2.543481 6.357038 8.779957 4.077637 5.341392 19 C 8.189726 11.584496 12.253447 7.984473 9.173472 20 C 3.983259 7.641682 9.478472 4.755267 6.053146 21 C 4.700012 8.732625 10.835059 6.077777 7.046548 22 C 6.074503 9.958729 11.631943 6.965148 7.957429 23 C 6.765346 10.226371 11.213903 6.770573 8.005426 24 C 6.297209 9.317518 9.909067 5.613810 7.145510 25 C 4.981829 7.997583 8.971106 4.475652 6.121703 26 C 5.266548 2.375434 3.626658 2.358708 3.021610 27 C 6.424696 3.624939 2.348326 2.648798 3.667113 28 C 7.594726 4.078909 1.344125 4.034507 4.686437 29 C 7.841748 3.617567 2.352329 4.948076 5.160815 30 C 6.928433 2.343892 3.609727 4.798661 4.721753 31 C 5.608098 1.354903 4.068389 3.687029 3.689118 32 H 7.994276 6.931703 6.843311 4.793954 3.124787 33 H 6.784942 3.429437 5.072196 4.303362 2.136391 34 H 4.107354 4.782618 5.739361 0.977393 3.235259 35 H 2.844259 2.291427 6.230101 3.356930 4.116600 36 H 2.449201 7.253069 10.608339 6.045400 6.846022 37 H 4.424273 8.742942 11.364857 6.579628 7.295897 38 H 6.771315 10.820870 12.680467 7.986242 8.805284 39 H 7.122519 9.757415 9.747659 5.801877 7.474070 40 H 4.925761 7.377896 7.961550 3.627856 5.625466 41 H 6.561854 4.514052 2.590116 2.249199 3.779843 42 H 8.875261 4.505112 2.596590 5.992302 6.130327 43 H 7.369716 2.555279 4.509679 5.768241 5.451841 44 H 4.154727 2.315652 6.152685 3.361341 2.072818 45 H 3.493920 3.843431 6.773108 2.724636 2.043144 46 H 4.209982 4.652465 5.472931 2.626609 5.185005 47 H 3.464783 4.390634 6.573843 3.943765 5.962005 48 H 4.611192 3.469977 4.882251 3.361988 5.264101 6 7 8 9 10 6 N 0.000000 7 N 2.262875 0.000000 8 N 4.441575 6.435656 0.000000 9 N 9.183867 11.271799 7.633103 0.000000 10 C 1.321727 1.358182 5.736822 9.957050 0.000000 11 C 2.203814 1.321808 5.670651 11.346454 2.086681 12 C 2.433195 3.602928 3.376507 10.051526 3.472307 13 C 3.300470 4.419448 2.972270 10.015780 4.295620 14 C 4.609962 5.902245 2.478146 10.052634 5.731078 15 C 5.742539 6.941952 3.172651 10.365047 6.789779 16 C 4.708978 6.432061 1.304747 8.894475 5.982422 17 C 6.024083 8.037127 2.306655 7.760792 7.340236 18 C 5.238465 7.367695 1.378609 6.862937 6.544657 19 C 8.249281 10.395432 6.487260 1.163064 9.107433 20 C 5.628114 7.868427 2.462858 5.393498 6.850911 21 C 6.538014 8.792274 3.732571 4.832375 7.715810 22 C 7.264131 9.515861 4.877798 3.510128 8.333780 23 C 7.193549 9.404992 5.090138 2.592299 8.170818 24 C 6.373769 8.543833 4.252009 3.511433 7.354088 25 C 5.539949 7.737874 2.871018 4.834140 6.654135 26 C 4.033759 4.385135 4.429253 11.351390 4.667877 27 C 4.410499 4.499258 5.185515 11.517955 4.796496 28 C 5.498621 5.081130 6.535058 12.831778 5.648382 29 C 6.191079 5.538910 7.210539 13.923305 6.322361 30 C 5.929513 5.442151 6.691982 13.795941 6.224792 31 C 4.919701 4.885087 5.366956 12.576429 5.447212 32 H 2.100819 2.150900 6.355513 9.658684 1.081856 33 H 3.232641 2.148794 6.166633 12.291547 3.146614 34 H 3.247198 5.033973 1.916719 8.167367 4.388979 35 H 5.086244 6.135699 3.322265 10.948822 6.145620 36 H 6.893195 8.925584 3.350541 7.716914 8.192965 37 H 6.903025 9.111413 4.073277 5.635859 8.104676 38 H 8.093136 10.324988 5.836137 3.492077 9.130481 39 H 6.636741 8.693886 4.891992 3.494868 7.497462 40 H 5.132561 7.224822 2.524716 5.648324 6.224434 41 H 4.199322 4.564560 4.928021 10.709436 4.598700 42 H 7.139658 6.266670 8.283675 14.924782 7.149331 43 H 6.725914 6.112026 7.453351 14.709300 6.993325 44 H 3.260679 3.958118 4.089057 10.982978 4.117751 45 H 2.519287 4.186327 2.765977 9.227470 3.748316 46 H 5.644309 6.975035 2.990948 9.638826 6.676217 47 H 6.640193 7.930156 3.470086 10.544161 7.749322 48 H 6.089315 6.953963 4.179876 11.327716 6.994903 11 12 13 14 15 11 C 0.000000 12 C 2.524565 0.000000 13 C 3.388766 1.554223 0.000000 14 C 4.798777 2.544559 1.566221 0.000000 15 C 5.898195 3.919106 2.563772 1.534438 0.000000 16 C 5.452665 2.969487 2.522873 1.504266 2.481318 17 C 7.212927 4.789292 4.818567 3.915603 4.673146 18 C 6.675765 4.387631 4.271681 3.671104 4.347227 19 C 10.383886 8.973934 8.931728 8.921168 9.263577 20 C 7.392173 5.369036 5.284860 4.934025 5.478670 21 C 8.379475 6.411722 6.530152 6.146767 6.769551 22 C 9.260290 7.492300 7.597155 7.345124 7.885389 23 C 9.265075 7.684526 7.632056 7.544231 7.934371 24 C 8.381338 6.840564 6.600812 6.599563 6.872615 25 C 7.403749 5.641613 5.345216 5.237465 5.562312 26 C 3.317134 2.518117 1.524993 2.537912 2.998431 27 C 3.741884 3.586785 2.534301 3.622929 3.665012 28 C 4.408545 4.728595 3.809564 4.770507 4.656855 29 C 4.714802 5.088782 4.354172 5.125963 5.095360 30 C 4.378864 4.399513 3.851637 4.424459 4.636265 31 C 3.683398 3.113873 2.564736 3.127734 3.616363 32 H 3.131471 4.458968 5.220927 6.634596 7.640524 33 H 1.081069 2.860235 3.594275 4.874964 5.921375 34 H 4.394284 2.661278 1.923746 2.476278 3.072546 35 H 4.912053 2.737924 2.169052 1.093480 2.154570 36 H 8.130957 5.747360 5.877869 4.951786 5.672255 37 H 8.619736 6.563927 6.821747 6.313118 7.047514 38 H 10.096144 8.353160 8.558787 8.276117 8.864133 39 H 8.632801 7.298059 6.942286 7.075438 7.214459 40 H 6.856791 5.154943 4.629093 4.613521 4.790554 41 H 4.029729 3.826517 2.725396 3.862852 3.818093 42 H 5.547665 6.136988 5.438046 6.176697 6.059000 43 H 5.024645 5.080451 4.701002 5.099553 5.348803 44 H 2.722203 1.091211 2.189401 2.814670 4.226144 45 H 3.300997 1.091336 2.177556 2.731170 4.177298 46 H 6.082139 4.225620 2.786890 2.169896 1.092406 47 H 6.849158 4.711692 3.515118 2.171809 1.093040 48 H 5.881392 4.241643 2.830940 2.174929 1.092708 16 17 18 19 20 16 C 0.000000 17 C 2.433321 0.000000 18 C 2.229695 1.371871 0.000000 19 C 7.740754 6.611449 5.699879 0.000000 20 C 3.597256 2.535838 1.469538 4.230436 0.000000 21 C 4.722829 3.029007 2.502969 3.717952 1.403073 22 C 5.979347 4.406672 3.774514 2.452439 2.424829 23 C 6.327855 5.207199 4.270653 1.429236 2.801201 24 C 5.545034 4.944345 3.764555 2.452854 2.425105 25 C 4.161401 3.763884 2.486768 3.718974 1.402459 26 C 3.865335 6.248177 5.757877 10.295890 6.765828 27 C 4.872882 7.237979 6.553767 10.527728 7.370428 28 C 6.127708 8.531067 7.906742 11.862535 8.750320 29 C 6.579259 8.992336 8.555216 12.914397 9.549921 30 C 5.874876 8.222850 7.968381 12.735885 9.099137 31 C 4.533495 6.861064 6.616156 11.495571 7.771081 32 H 6.766653 7.938105 7.054421 8.902619 7.150108 33 H 5.732907 7.627674 7.224644 11.299237 8.088718 34 H 2.431060 4.181522 3.166407 7.104315 3.778836 35 H 2.119283 4.263773 4.332874 9.803785 5.702936 36 H 3.492117 1.080562 2.215685 6.607512 2.940387 37 H 4.829215 2.742013 2.729825 4.583342 2.163138 38 H 6.866912 5.070022 4.648529 2.674750 3.408171 39 H 6.187051 5.883372 4.634018 2.675891 3.408471 40 H 3.783203 4.034590 2.687245 4.593217 2.152228 41 H 4.889330 7.133893 6.273799 9.762190 6.903709 42 H 7.643478 10.059034 9.631590 13.931794 10.620129 43 H 6.520703 8.784621 8.671303 13.631089 9.876850 44 H 3.383723 5.143318 5.012080 9.889196 6.133640 45 H 2.554144 3.924883 3.538964 8.136078 4.485793 46 H 2.767143 4.797980 4.189081 8.574505 5.085187 47 H 2.690780 4.482571 4.395143 9.433935 5.581216 48 H 3.436310 5.707175 5.403769 10.242319 6.526812 21 22 23 24 25 21 C 0.000000 22 C 1.385203 0.000000 23 C 2.411816 1.402740 0.000000 24 C 2.790074 2.427806 1.401745 0.000000 25 C 2.415415 2.790016 2.411793 1.386223 0.000000 26 C 8.038702 9.080444 9.035665 7.927239 6.716384 27 C 8.702532 9.610721 9.366153 8.144288 7.059333 28 C 10.085827 10.994165 10.725086 9.481191 8.420643 29 C 10.849298 11.857313 11.714449 10.524982 9.383041 30 C 10.333149 11.441160 11.461187 10.366253 9.135307 31 C 8.979318 10.111172 10.192694 9.150231 7.887623 32 H 7.922784 8.373453 8.107652 7.346627 6.837511 33 H 9.103534 10.068826 10.130480 9.229359 8.171988 34 H 5.108958 6.003731 5.850935 4.734193 3.541337 35 H 6.804333 8.074431 8.403727 7.546533 6.171368 36 H 2.932351 4.252803 5.275531 5.288159 4.291223 37 H 1.085076 2.133079 3.389865 3.874912 3.403885 38 H 2.147336 1.084662 2.159171 3.410175 3.874649 39 H 3.874844 3.410468 2.158383 1.084778 2.148391 40 H 3.397309 3.874184 3.395172 2.143040 1.084191 41 H 8.253281 9.046852 8.671149 7.397540 6.413884 42 H 11.926502 12.923478 12.751661 11.541550 10.421509 43 H 11.064665 12.224876 12.327787 11.278531 10.014896 44 H 7.098085 8.256944 8.570630 7.793898 6.557358 45 H 5.425980 6.527664 6.827934 6.109330 4.918598 46 H 6.442098 7.429286 7.308225 6.150767 4.920419 47 H 6.779030 7.935150 8.090044 7.124696 5.812726 48 H 7.832579 8.935467 8.935615 7.822556 6.540376 26 27 28 29 30 26 C 0.000000 27 C 1.395910 0.000000 28 C 2.410304 1.386701 0.000000 29 C 2.829280 2.430473 1.386428 0.000000 30 C 2.445868 2.787276 2.383030 1.391386 0.000000 31 C 1.396727 2.380960 2.724298 2.396730 1.385629 32 H 5.638287 5.629426 6.454814 7.218828 7.226494 33 H 3.163248 3.683956 4.097678 4.094866 3.621598 34 H 3.196219 3.611384 4.996522 5.879398 5.636228 35 H 2.765112 4.043005 5.001110 5.058355 4.105295 36 H 7.302313 8.314189 9.602141 10.032828 9.218687 37 H 8.341778 9.146892 10.517362 11.167258 10.526658 38 H 10.058656 10.634526 12.020267 12.854082 12.391827 39 H 8.150281 8.182514 9.465013 10.601122 10.584268 40 H 5.897500 6.123929 7.462380 8.473596 8.317802 41 H 2.147496 1.082750 2.148322 3.405875 3.869937 42 H 3.913246 3.406977 2.148860 1.084163 2.164794 43 H 3.413056 3.871190 3.380956 2.164690 1.084449 44 H 2.742012 3.991973 4.931933 4.989355 4.054717 45 H 3.462761 4.491335 5.717432 6.141307 5.436163 46 H 3.324130 3.653955 4.733638 5.438521 5.221749 47 H 4.007964 4.727080 5.638554 5.958999 5.404778 48 H 2.666615 3.192121 3.927455 4.234302 3.845799 31 32 33 34 35 31 C 0.000000 32 H 6.485879 0.000000 33 H 3.118429 4.162490 0.000000 34 H 4.435591 5.020114 4.971543 0.000000 35 H 2.833861 7.123860 4.783825 3.479600 0.000000 36 H 7.858925 8.741171 8.550627 5.223975 5.207011 37 H 9.149333 8.377441 9.278879 5.637137 6.817701 38 H 11.045721 9.127280 10.908391 7.027126 8.943012 39 H 9.445626 7.402291 9.505476 5.022541 8.084630 40 H 7.129665 6.475969 7.586026 2.757366 5.630163 41 H 3.369530 5.288577 4.240789 3.171407 4.523046 42 H 3.390734 8.002095 4.862029 6.933426 6.065332 43 H 2.136356 8.015605 4.126207 6.557514 4.577485 44 H 2.809094 5.155181 2.682097 3.643060 2.561365 45 H 4.107627 4.597735 3.789300 2.556660 3.021121 46 H 4.247834 7.419812 6.259217 2.651602 3.062893 47 H 4.427760 8.597278 6.840043 3.881777 2.513496 48 H 3.064320 7.889437 5.745010 3.746687 2.475770 36 37 38 39 40 36 H 0.000000 37 H 2.312887 0.000000 38 H 4.712851 2.457190 0.000000 39 H 6.302127 4.959649 4.305822 0.000000 40 H 4.763116 4.300682 4.958828 2.472911 0.000000 41 H 8.210929 8.808416 10.092369 7.334108 5.433737 42 H 11.095613 12.250368 13.925591 11.576202 9.491771 43 H 9.731309 11.175085 13.144380 11.548679 9.238925 44 H 6.034492 7.109497 9.064447 8.308969 6.115177 45 H 4.830483 5.527173 7.346002 6.681141 4.607162 46 H 5.808971 6.878083 8.454572 6.377203 4.041217 47 H 5.372698 6.965368 8.864423 7.543090 5.155817 48 H 6.703286 8.112594 9.924793 8.087684 5.702713 41 42 43 44 45 41 H 0.000000 42 H 4.291289 0.000000 43 H 4.953930 2.522943 0.000000 44 H 4.477061 5.989580 4.533644 0.000000 45 H 4.567111 7.200578 6.087146 1.772236 0.000000 46 H 3.494836 6.393033 6.056474 4.767275 4.408127 47 H 4.896585 6.872470 5.984036 4.909720 4.823196 48 H 3.556774 5.130748 4.542093 4.415795 4.737551 46 47 48 46 H 0.000000 47 H 1.775401 0.000000 48 H 1.774650 1.771091 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2295883 0.0722156 0.0655257 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2349614414 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-53453.chk" B after Tr= 0.000019 0.000008 -0.000012 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40649283. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 3122. Iteration 1 A*A^-1 deviation from orthogonality is 2.34D-15 for 3015 2545. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 3122. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2221 1096. Error on total polarization charges = 0.00935 SCF Done: E(RAPF) = -1794.20712089 A.U. after 4 cycles NFock= 4 Conv=0.31D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000044 0.000000197 0.000000095 2 9 0.000000165 0.000000858 0.000000459 3 9 -0.000000100 0.000000702 0.000000171 4 8 -0.000000050 0.000000125 -0.000000059 5 7 0.000000523 -0.000000239 0.000000571 6 7 0.000000215 -0.000000289 0.000000471 7 7 0.000000604 -0.000000171 0.000000627 8 7 0.000000054 -0.000000188 -0.000000128 9 7 -0.000000395 -0.000001678 -0.000000821 10 6 0.000000394 -0.000000461 0.000000430 11 6 0.000000431 0.000000154 0.000000609 12 6 0.000000391 0.000000275 0.000000335 13 6 0.000000118 0.000000101 0.000000344 14 6 -0.000000038 0.000000337 0.000000007 15 6 -0.000000323 0.000000634 -0.000000195 16 6 -0.000000329 0.000000290 -0.000000036 17 6 -0.000000052 -0.000000115 -0.000000210 18 6 -0.000000231 -0.000000194 -0.000000162 19 6 -0.000000412 -0.000001400 -0.000000779 20 6 -0.000000218 -0.000000526 -0.000000444 21 6 -0.000000197 -0.000000776 -0.000000419 22 6 -0.000000415 -0.000000978 -0.000000465 23 6 -0.000000231 -0.000001175 -0.000000588 24 6 -0.000000323 -0.000000901 -0.000000697 25 6 -0.000000399 -0.000000542 -0.000000505 26 6 0.000000063 0.000000528 0.000000304 27 6 0.000000199 0.000000416 0.000000009 28 6 0.000000010 0.000000848 -0.000000086 29 6 0.000000106 0.000000936 0.000000506 30 6 0.000000291 0.000000954 0.000000450 31 6 0.000000071 0.000000943 0.000000035 32 1 0.000000509 -0.000000660 0.000000510 33 1 0.000000521 0.000000300 0.000000703 34 1 -0.000000110 -0.000000039 -0.000000136 35 1 0.000000050 0.000000625 0.000000160 36 1 -0.000000131 -0.000000170 -0.000000259 37 1 -0.000000085 -0.000000757 -0.000000276 38 1 -0.000000231 -0.000001227 -0.000000491 39 1 -0.000000390 -0.000000959 -0.000000720 40 1 -0.000000283 -0.000000466 -0.000000463 41 1 -0.000000035 0.000000271 0.000000056 42 1 0.000000155 0.000001120 0.000000468 43 1 0.000000330 0.000001155 0.000000599 44 1 0.000000330 0.000000272 0.000000557 45 1 0.000000242 -0.000000040 0.000000285 46 1 -0.000000285 0.000000432 -0.000000323 47 1 -0.000000313 0.000000694 -0.000000301 48 1 -0.000000238 0.000000784 -0.000000198 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001678 RMS 0.000000502 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000335 RMS 0.000000063 Search for a local minimum. Step number 135 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 135 DE= 1.55D-11 DEPred=-1.42D-11 R=-1.09D+00 Trust test=-1.09D+00 RLast= 7.83D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 0 -1 -1 -1 -1 0 -1 0 0 -1 0 -1 -1 -1 0 ITU= -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 ITU= -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 0 -1 -1 0 -1 ITU= -1 0 0 -1 0 -1 0 0 -1 -1 0 0 0 -1 -1 0 -1 0 -1 0 ITU= -1 -1 0 0 0 -1 -1 0 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 Eigenvalues --- 0.00222 0.00286 0.00302 0.00402 0.00504 Eigenvalues --- 0.00813 0.00948 0.01268 0.01473 0.01637 Eigenvalues --- 0.01795 0.01929 0.02049 0.02068 0.02079 Eigenvalues --- 0.02129 0.02143 0.02154 0.02175 0.02186 Eigenvalues --- 0.02195 0.02202 0.02213 0.02229 0.02234 Eigenvalues --- 0.02255 0.02268 0.02290 0.02305 0.02413 Eigenvalues --- 0.02476 0.02502 0.03123 0.04586 0.04694 Eigenvalues --- 0.04884 0.05088 0.05497 0.05563 0.05582 Eigenvalues --- 0.05801 0.06104 0.06284 0.06627 0.07318 Eigenvalues --- 0.07400 0.08459 0.08638 0.09900 0.12600 Eigenvalues --- 0.15078 0.15507 0.15784 0.15944 0.15959 Eigenvalues --- 0.15994 0.16001 0.16002 0.16011 0.16021 Eigenvalues --- 0.16026 0.16121 0.16191 0.16967 0.18637 Eigenvalues --- 0.19119 0.19349 0.20690 0.21998 0.22062 Eigenvalues --- 0.22355 0.22818 0.23015 0.23409 0.23760 Eigenvalues --- 0.23982 0.24477 0.24678 0.24852 0.24981 Eigenvalues --- 0.25087 0.25173 0.25808 0.26404 0.26583 Eigenvalues --- 0.27226 0.28521 0.29405 0.30088 0.31096 Eigenvalues --- 0.32188 0.33623 0.34445 0.34502 0.34532 Eigenvalues --- 0.34671 0.34741 0.34816 0.34997 0.35354 Eigenvalues --- 0.35415 0.35439 0.35466 0.35496 0.35577 Eigenvalues --- 0.35686 0.35982 0.36126 0.36543 0.37110 Eigenvalues --- 0.39627 0.40892 0.41299 0.42137 0.42340 Eigenvalues --- 0.42872 0.44216 0.45320 0.45568 0.46570 Eigenvalues --- 0.46785 0.46879 0.47225 0.47366 0.47549 Eigenvalues --- 0.47935 0.48504 0.49181 0.51298 0.51475 Eigenvalues --- 0.52637 0.53756 0.54057 0.56218 0.59269 Eigenvalues --- 0.65091 0.67583 1.26679 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 135 134 133 132 131 130 129 128 127 126 RFO step: Lambda=-5.22547314D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.21648127D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002644 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28399 -0.00000 0.00000 -0.00000 -0.00000 3.28399 R2 3.24078 -0.00000 0.00000 -0.00000 -0.00000 3.24078 R3 2.56039 0.00000 0.00000 0.00000 0.00000 2.56039 R4 2.54003 -0.00000 0.00000 -0.00000 -0.00000 2.54003 R5 2.65202 -0.00000 0.00000 -0.00000 -0.00000 2.65202 R6 1.84701 -0.00000 0.00000 -0.00000 -0.00000 1.84701 R7 2.55187 -0.00000 0.00000 -0.00000 -0.00000 2.55187 R8 2.54375 0.00000 0.00000 0.00000 0.00000 2.54376 R9 2.73198 -0.00000 0.00000 -0.00000 -0.00000 2.73198 R10 2.49770 -0.00000 0.00000 0.00000 0.00000 2.49770 R11 2.56659 0.00000 0.00000 -0.00000 -0.00000 2.56659 R12 2.49785 -0.00000 0.00000 -0.00000 -0.00000 2.49785 R13 2.46561 0.00000 0.00000 0.00000 0.00000 2.46561 R14 2.60519 -0.00000 0.00000 0.00000 0.00000 2.60519 R15 2.19787 0.00000 0.00000 0.00000 0.00000 2.19787 R16 2.04441 0.00000 0.00000 0.00000 0.00000 2.04441 R17 2.04293 0.00000 0.00000 -0.00000 -0.00000 2.04293 R18 2.93706 0.00000 0.00000 0.00000 0.00000 2.93706 R19 2.06209 -0.00000 0.00000 -0.00000 -0.00000 2.06209 R20 2.06233 -0.00000 0.00000 -0.00000 -0.00000 2.06233 R21 2.95973 0.00000 0.00000 -0.00000 -0.00000 2.95973 R22 2.88182 0.00000 0.00000 0.00000 0.00000 2.88182 R23 2.89967 -0.00000 0.00000 0.00000 0.00000 2.89967 R24 2.84265 0.00000 0.00000 0.00000 0.00000 2.84265 R25 2.06638 -0.00000 0.00000 0.00000 0.00000 2.06638 R26 2.06435 0.00000 0.00000 0.00000 0.00000 2.06435 R27 2.06555 -0.00000 0.00000 -0.00000 -0.00000 2.06555 R28 2.06492 0.00000 0.00000 0.00000 0.00000 2.06492 R29 2.59246 -0.00000 0.00000 -0.00000 -0.00000 2.59246 R30 2.04197 -0.00000 0.00000 -0.00000 -0.00000 2.04197 R31 2.77702 -0.00000 0.00000 -0.00000 -0.00000 2.77702 R32 2.70086 0.00000 0.00000 -0.00000 -0.00000 2.70086 R33 2.65142 -0.00000 0.00000 0.00000 0.00000 2.65142 R34 2.65026 -0.00000 0.00000 -0.00000 -0.00000 2.65026 R35 2.61766 -0.00000 0.00000 -0.00000 -0.00000 2.61765 R36 2.05050 -0.00000 0.00000 -0.00000 -0.00000 2.05050 R37 2.65080 0.00000 0.00000 0.00000 0.00000 2.65080 R38 2.04971 0.00000 0.00000 0.00000 0.00000 2.04971 R39 2.64891 0.00000 0.00000 0.00000 0.00000 2.64891 R40 2.61958 0.00000 0.00000 0.00000 0.00000 2.61958 R41 2.04993 0.00000 0.00000 0.00000 0.00000 2.04993 R42 2.04882 -0.00000 0.00000 -0.00000 -0.00000 2.04882 R43 2.63789 0.00000 0.00000 0.00000 0.00000 2.63789 R44 2.63943 0.00000 0.00000 0.00000 0.00000 2.63943 R45 2.62049 0.00000 0.00000 0.00000 0.00000 2.62049 R46 2.04610 0.00000 0.00000 0.00000 0.00000 2.04610 R47 2.61997 -0.00000 0.00000 -0.00000 -0.00000 2.61997 R48 2.62934 -0.00000 0.00000 -0.00000 -0.00000 2.62934 R49 2.04877 -0.00000 0.00000 -0.00000 -0.00000 2.04877 R50 2.61846 -0.00000 0.00000 -0.00000 -0.00000 2.61846 R51 2.04931 -0.00000 0.00000 -0.00000 -0.00000 2.04931 A1 1.56409 0.00000 0.00000 0.00000 0.00000 1.56409 A2 1.85758 -0.00000 0.00000 -0.00000 -0.00000 1.85758 A3 1.91338 0.00000 0.00000 0.00000 0.00000 1.91338 A4 2.11061 -0.00000 0.00000 -0.00000 -0.00000 2.11061 A5 2.25878 -0.00000 0.00000 -0.00000 -0.00000 2.25878 A6 1.78734 -0.00000 0.00000 -0.00000 -0.00000 1.78733 A7 1.78476 -0.00000 0.00000 0.00000 0.00000 1.78476 A8 1.96107 -0.00000 0.00000 -0.00000 -0.00000 1.96107 A9 2.01072 0.00000 0.00000 0.00000 0.00000 2.01072 A10 2.12132 -0.00000 0.00000 -0.00000 -0.00000 2.12132 A11 2.15113 -0.00000 0.00000 0.00000 0.00000 2.15113 A12 1.92858 -0.00000 0.00000 -0.00000 -0.00000 1.92858 A13 2.14607 0.00000 0.00000 0.00000 0.00000 2.14607 A14 2.20848 0.00000 0.00000 0.00000 0.00000 2.20848 A15 1.96939 -0.00000 0.00000 -0.00000 -0.00000 1.96939 A16 1.89858 0.00000 0.00000 0.00000 0.00000 1.89858 A17 1.85784 0.00000 0.00000 -0.00000 -0.00000 1.85784 A18 1.92835 0.00000 0.00000 0.00000 0.00000 1.92835 A19 1.91199 0.00000 0.00000 -0.00000 -0.00000 1.91199 A20 1.89515 -0.00000 0.00000 -0.00000 -0.00000 1.89515 A21 1.91794 -0.00000 0.00000 -0.00000 -0.00000 1.91794 A22 1.92584 -0.00000 0.00000 0.00000 0.00000 1.92584 A23 1.87165 -0.00000 0.00000 -0.00000 -0.00000 1.87165 A24 1.90699 0.00000 0.00000 0.00000 0.00000 1.90699 A25 1.91502 0.00000 0.00000 0.00000 0.00000 1.91502 A26 1.92623 -0.00000 0.00000 0.00000 0.00000 1.92623 A27 1.94689 -0.00000 0.00000 -0.00000 -0.00000 1.94689 A28 1.92833 0.00000 0.00000 0.00000 0.00000 1.92833 A29 1.88421 0.00000 0.00000 -0.00000 -0.00000 1.88421 A30 1.91082 -0.00000 0.00000 -0.00000 -0.00000 1.91082 A31 1.90224 0.00000 0.00000 0.00000 0.00000 1.90224 A32 1.89015 -0.00000 0.00000 -0.00000 -0.00000 1.89015 A33 1.92431 -0.00000 0.00000 -0.00000 -0.00000 1.92431 A34 1.92629 0.00000 0.00000 0.00000 0.00000 1.92629 A35 1.93095 0.00000 0.00000 0.00000 0.00000 1.93096 A36 1.89643 0.00000 0.00000 -0.00000 -0.00000 1.89643 A37 1.89567 0.00000 0.00000 -0.00000 -0.00000 1.89567 A38 1.88930 -0.00000 0.00000 -0.00000 -0.00000 1.88930 A39 1.98177 -0.00000 0.00000 -0.00000 -0.00000 1.98177 A40 2.14274 0.00000 0.00000 0.00000 0.00000 2.14274 A41 2.15838 -0.00000 0.00000 -0.00000 -0.00000 2.15838 A42 1.92822 0.00000 0.00000 0.00000 0.00000 1.92822 A43 2.10590 -0.00000 0.00000 -0.00000 -0.00000 2.10590 A44 2.24879 0.00000 0.00000 0.00000 0.00000 2.24879 A45 1.98955 0.00000 0.00000 -0.00000 -0.00000 1.98955 A46 2.08860 -0.00000 0.00000 -0.00000 -0.00000 2.08860 A47 2.20493 0.00000 0.00000 0.00000 0.00000 2.20493 A48 2.11548 -0.00000 0.00000 0.00000 0.00000 2.11548 A49 2.09345 0.00000 0.00000 0.00000 0.00000 2.09345 A50 2.07426 0.00000 0.00000 -0.00000 -0.00000 2.07426 A51 2.10897 0.00000 0.00000 0.00000 0.00000 2.10897 A52 2.09847 0.00000 0.00000 0.00000 0.00000 2.09847 A53 2.07560 -0.00000 0.00000 -0.00000 -0.00000 2.07560 A54 2.09063 -0.00000 0.00000 0.00000 0.00000 2.09063 A55 2.09951 0.00000 0.00000 -0.00000 -0.00000 2.09951 A56 2.09301 0.00000 0.00000 0.00000 0.00000 2.09301 A57 2.09417 0.00000 0.00000 0.00000 0.00000 2.09417 A58 2.09597 0.00000 0.00000 0.00000 0.00000 2.09597 A59 2.09304 -0.00000 0.00000 -0.00000 -0.00000 2.09304 A60 2.09057 -0.00000 0.00000 0.00000 0.00000 2.09057 A61 2.09303 0.00000 0.00000 0.00000 0.00000 2.09303 A62 2.09958 0.00000 0.00000 -0.00000 -0.00000 2.09958 A63 2.10886 0.00000 0.00000 0.00000 0.00000 2.10886 A64 2.08274 0.00000 0.00000 0.00000 0.00000 2.08274 A65 2.09156 -0.00000 0.00000 -0.00000 -0.00000 2.09156 A66 2.09976 -0.00000 0.00000 -0.00000 -0.00000 2.09976 A67 2.14152 0.00000 0.00000 0.00000 0.00000 2.14152 A68 2.04182 -0.00000 0.00000 -0.00000 -0.00000 2.04182 A69 2.09510 -0.00000 0.00000 0.00000 0.00000 2.09510 A70 2.08655 -0.00000 0.00000 -0.00000 -0.00000 2.08655 A71 2.10154 0.00000 0.00000 0.00000 0.00000 2.10154 A72 2.07013 -0.00000 0.00000 -0.00000 -0.00000 2.07013 A73 2.07623 0.00000 0.00000 0.00000 0.00000 2.07623 A74 2.13682 0.00000 0.00000 -0.00000 -0.00000 2.13682 A75 2.06226 0.00000 0.00000 0.00000 0.00000 2.06226 A76 2.10090 -0.00000 0.00000 -0.00000 -0.00000 2.10090 A77 2.12003 -0.00000 0.00000 -0.00000 -0.00000 2.12003 A78 2.08259 0.00000 0.00000 0.00000 0.00000 2.08259 A79 2.11945 -0.00000 0.00000 -0.00000 -0.00000 2.11945 A80 2.08114 -0.00000 0.00000 0.00000 0.00000 2.08114 A81 2.08334 0.00000 0.00000 0.00000 0.00000 2.08334 A82 2.05206 -0.00000 0.00000 -0.00000 -0.00000 2.05206 A83 2.14778 -0.00000 0.00000 -0.00000 -0.00000 2.14778 A84 3.14103 0.00000 0.00000 -0.00000 -0.00000 3.14103 A85 3.14245 -0.00000 0.00000 -0.00000 -0.00000 3.14245 D1 0.00082 -0.00000 0.00000 -0.00000 -0.00000 0.00082 D2 3.11687 -0.00000 0.00000 -0.00000 -0.00000 3.11686 D3 0.00676 0.00000 0.00000 0.00000 0.00000 0.00676 D4 -3.11186 0.00000 0.00000 -0.00000 -0.00000 -3.11186 D5 1.27053 0.00000 0.00000 -0.00000 -0.00000 1.27053 D6 -0.83348 -0.00000 0.00000 -0.00000 -0.00000 -0.83348 D7 -2.93207 0.00000 0.00000 -0.00000 -0.00000 -2.93207 D8 0.00187 -0.00000 0.00000 -0.00000 -0.00000 0.00186 D9 3.11518 -0.00000 0.00000 -0.00000 -0.00000 3.11518 D10 -0.00285 0.00000 0.00000 0.00000 0.00000 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0.00000 0.00106 D121 3.13881 0.00000 0.00000 0.00000 0.00000 3.13882 D122 -0.00061 0.00000 0.00000 0.00000 0.00000 -0.00061 D123 -0.00349 0.00000 0.00000 0.00000 0.00000 -0.00349 D124 3.14026 0.00000 0.00000 0.00000 0.00000 3.14026 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000171 0.000006 NO RMS Displacement 0.000026 0.000004 NO Predicted change in Energy=-1.459582D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965005 7.977807 6.696180 2 9 0 -2.000555 10.814035 2.790445 3 9 0 2.384592 9.355874 -0.047431 4 8 0 1.084285 8.430108 4.473324 5 7 0 1.112234 11.209731 5.093614 6 7 0 2.117110 10.937277 5.953587 7 7 0 2.694600 12.634669 4.573018 8 7 0 -0.488045 7.380429 6.491699 9 7 0 3.764725 4.202468 11.976111 10 6 0 3.038855 11.816497 5.600998 11 6 0 1.474419 12.219244 4.280176 12 6 0 -0.110568 10.438700 5.111384 13 6 0 -0.053999 9.196426 4.179093 14 6 0 -1.351653 8.342117 4.377332 15 6 0 -1.365907 7.116378 3.454369 16 6 0 -1.473552 7.894172 5.808172 17 6 0 -2.183211 7.277921 8.052648 18 6 0 -0.863215 7.031636 7.771603 19 6 0 2.980869 4.684905 11.265097 20 6 0 0.124510 6.436284 8.682369 21 6 0 -0.109844 6.366560 10.063973 22 6 0 0.820459 5.791099 10.913779 23 6 0 2.016713 5.277022 10.391875 24 6 0 2.266430 5.348594 9.014411 25 6 0 1.326446 5.923440 8.173222 26 6 0 0.067773 9.647529 2.727445 27 6 0 1.184456 9.289982 1.969985 28 6 0 1.297013 9.716447 0.655299 29 6 0 0.330567 10.498859 0.042114 30 6 0 -0.788110 10.862855 0.785097 31 6 0 -0.898400 10.436319 2.098821 32 1 0 3.991816 11.872387 6.110070 33 1 0 0.826380 12.616671 3.511536 34 1 0 0.907645 7.989445 5.327673 35 1 0 -2.211412 8.975230 4.141368 36 1 0 -2.733404 7.070025 8.959113 37 1 0 -1.019838 6.780949 10.485377 38 1 0 0.631565 5.744510 11.980850 39 1 0 3.191769 4.951531 8.610887 40 1 0 1.515265 5.972363 7.106721 41 1 0 1.959306 8.679500 2.416377 42 1 0 0.452555 10.813419 -0.988216 43 1 0 -1.576567 11.472911 0.358251 44 1 0 -0.940311 11.089424 4.830622 45 1 0 -0.256495 10.114574 6.143208 46 1 0 -0.483925 6.497377 3.634078 47 1 0 -2.259252 6.513441 3.636410 48 1 0 -1.368447 7.423869 2.405820 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.922308 0.000000 3 F 8.717428 5.423033 0.000000 4 O 4.641381 4.246343 4.794274 0.000000 5 N 5.444026 3.892380 5.611241 2.848130 0.000000 6 N 5.927715 5.193826 6.211651 3.089305 1.350393 7 N 7.630551 5.341981 5.674077 4.503486 2.192111 8 N 2.556170 5.270352 7.410442 2.765481 4.379393 9 N 9.349873 12.701485 13.154008 9.019396 10.173800 10 C 7.209806 5.856603 6.195763 4.069352 2.082660 11 C 6.598132 4.033529 5.268348 3.814062 1.346097 12 C 4.088445 3.016568 5.831956 2.422651 1.445700 13 C 4.036671 2.886882 4.882178 1.403391 2.499969 14 C 2.848277 3.008266 5.879265 2.439416 3.847987 15 C 3.715980 3.810018 5.598588 2.961013 5.058047 16 C 1.737810 4.232022 7.163096 2.934550 4.264952 17 C 1.714949 6.342573 9.528588 4.981528 5.922412 18 C 2.543481 6.357045 8.779956 4.077637 5.341395 19 C 8.189727 11.584496 12.253440 7.984470 9.173459 20 C 3.983258 7.641686 9.478470 4.755267 6.053144 21 C 4.700010 8.732642 10.835068 6.077790 7.046577 22 C 6.074502 9.958742 11.631950 6.965158 7.957450 23 C 6.765347 10.226373 11.213897 6.770571 8.005416 24 C 6.297211 9.317507 9.909048 5.613792 7.145469 25 C 4.981831 7.997572 8.971088 4.475631 6.121662 26 C 5.266552 2.375434 3.626658 2.358708 3.021610 27 C 6.424698 3.624940 2.348326 2.648797 3.667112 28 C 7.594729 4.078909 1.344125 4.034506 4.686436 29 C 7.841753 3.617567 2.352329 4.948075 5.160814 30 C 6.928440 2.343892 3.609727 4.798661 4.721753 31 C 5.608106 1.354903 4.068389 3.687030 3.689119 32 H 7.994288 6.931705 6.843305 4.793951 3.124786 33 H 6.784955 3.429436 5.072186 4.303355 2.136391 34 H 4.107355 4.782620 5.739359 0.977393 3.235256 35 H 2.844261 2.291431 6.230103 3.356929 4.116599 36 H 2.449199 7.253078 10.608338 6.045402 6.846034 37 H 4.424270 8.742973 11.364878 6.579654 7.295954 38 H 6.771313 10.820891 12.680481 7.986259 8.805322 39 H 7.122522 9.757393 9.747628 5.801846 7.474004 40 H 4.925766 7.377873 7.961518 3.627814 5.625393 41 H 6.561853 4.514052 2.590116 2.249197 3.779841 42 H 8.875266 4.505112 2.596590 5.992301 6.130326 43 H 7.369725 2.555279 4.509679 5.768241 5.451842 44 H 4.154739 2.315659 6.152688 3.361341 2.072819 45 H 3.493934 3.843437 6.773107 2.724634 2.043143 46 H 4.209977 4.652464 5.472925 2.626608 5.185003 47 H 3.464772 4.390637 6.573842 3.943764 5.962005 48 H 4.611185 3.469975 4.882252 3.361991 5.264102 6 7 8 9 10 6 N 0.000000 7 N 2.262876 0.000000 8 N 4.441572 6.435651 0.000000 9 N 9.183849 11.271777 7.633104 0.000000 10 C 1.321727 1.358182 5.736817 9.957027 0.000000 11 C 2.203814 1.321808 5.670646 11.346436 2.086681 12 C 2.433194 3.602927 3.376504 10.051516 3.472307 13 C 3.300471 4.419444 2.972269 10.015775 4.295618 14 C 4.609962 5.902242 2.478146 10.052634 5.731077 15 C 5.742540 6.941947 3.172655 10.365054 6.789777 16 C 4.708980 6.432061 1.304747 8.894476 5.982423 17 C 6.024093 8.037139 2.306654 7.760794 7.340247 18 C 5.238468 7.367698 1.378609 6.862938 6.544660 19 C 8.249265 10.395413 6.487260 1.163064 9.107414 20 C 5.628112 7.868424 2.462858 5.393499 6.850909 21 C 6.538047 8.792309 3.732574 4.832375 7.715846 22 C 7.264155 9.515887 4.877801 3.510129 8.333807 23 C 7.193537 9.404978 5.090139 2.592299 8.170803 24 C 6.373720 8.543780 4.252006 3.511434 7.354033 25 C 5.539900 7.737824 2.871014 4.834140 6.654082 26 C 4.033761 4.385129 4.429253 11.351386 4.667875 27 C 4.410500 4.499249 5.185514 11.517949 4.796492 28 C 5.498622 5.081121 6.535057 12.831772 5.648377 29 C 6.191080 5.538901 7.210539 13.923300 6.322356 30 C 5.929514 5.442145 6.691983 13.795937 6.224789 31 C 4.919704 4.885083 5.366958 12.576426 5.447211 32 H 2.100819 2.150900 6.355508 9.658658 1.081856 33 H 3.232641 2.148794 6.166629 12.291531 3.146614 34 H 3.247197 5.033966 1.916718 8.167364 4.388974 35 H 5.086244 6.135696 3.322264 10.948821 6.145619 36 H 6.893208 8.925599 3.350541 7.716919 8.192980 37 H 6.903088 9.111481 4.073285 5.635858 8.104746 38 H 8.093180 10.325036 5.836141 3.492078 9.130530 39 H 6.636663 8.693801 4.891987 3.494869 7.497372 40 H 5.132475 7.224735 2.524708 5.648324 6.224342 41 H 4.199323 4.564550 4.928018 10.709429 4.598694 42 H 7.139658 6.266661 8.283675 14.924776 7.149326 43 H 6.725916 6.112022 7.453353 14.709297 6.993323 44 H 3.260678 3.958121 4.089054 10.982966 4.117751 45 H 2.519285 4.186327 2.765974 9.227457 3.748315 46 H 5.644309 6.975026 2.990953 9.638836 6.676212 47 H 6.640194 7.930152 3.470089 10.544169 7.749319 48 H 6.089318 6.953958 4.179880 11.327724 6.994902 11 12 13 14 15 11 C 0.000000 12 C 2.524565 0.000000 13 C 3.388763 1.554224 0.000000 14 C 4.798775 2.544560 1.566221 0.000000 15 C 5.898191 3.919107 2.563772 1.534438 0.000000 16 C 5.452666 2.969489 2.522874 1.504267 2.481318 17 C 7.212938 4.789301 4.818571 3.915603 4.673141 18 C 6.675768 4.387634 4.271682 3.671104 4.347228 19 C 10.383871 8.973925 8.931724 8.921168 9.263584 20 C 7.392171 5.369034 5.284859 4.934025 5.478673 21 C 8.379506 6.411745 6.530166 6.146772 6.769548 22 C 9.260313 7.492315 7.597165 7.345127 7.885389 23 C 9.265064 7.684519 7.632053 7.544231 7.934377 24 C 8.381294 6.840534 6.600794 6.599560 6.872626 25 C 7.403706 5.641581 5.345197 5.237461 5.562324 26 C 3.317129 2.518118 1.524994 2.537912 2.998430 27 C 3.741877 3.586785 2.534301 3.622929 3.665010 28 C 4.408537 4.728596 3.809564 4.770507 4.656855 29 C 4.714795 5.088783 4.354173 5.125965 5.095359 30 C 4.378859 4.399515 3.851639 4.424461 4.636265 31 C 3.683395 3.113876 2.564738 3.127737 3.616363 32 H 3.131471 4.458967 5.220925 6.634595 7.640521 33 H 1.081069 2.860235 3.594270 4.874961 5.921369 34 H 4.394279 2.661275 1.923745 2.476277 3.072548 35 H 4.912051 2.737923 2.169051 1.093480 2.154571 36 H 8.130971 5.747370 5.877872 4.951785 5.672249 37 H 8.619797 6.563972 6.821773 6.313127 7.047507 38 H 10.096186 8.353188 8.558804 8.276122 8.864129 39 H 8.632729 7.298012 6.942257 7.075432 7.214475 40 H 6.856716 5.154888 4.629057 4.613514 4.790574 41 H 4.029721 3.826516 2.725395 3.862851 3.818091 42 H 5.547658 6.136989 5.438046 6.176698 6.059000 43 H 5.024642 5.080454 4.701003 5.099556 5.348804 44 H 2.722206 1.091211 2.189402 2.814671 4.226144 45 H 3.300998 1.091336 2.177555 2.731171 4.177299 46 H 6.082132 4.225620 2.786888 2.169895 1.092406 47 H 6.849155 4.711693 3.515118 2.171810 1.093040 48 H 5.881388 4.241644 2.830941 2.174930 1.092708 16 17 18 19 20 16 C 0.000000 17 C 2.433321 0.000000 18 C 2.229695 1.371871 0.000000 19 C 7.740755 6.611451 5.699880 0.000000 20 C 3.597256 2.535839 1.469537 4.230437 0.000000 21 C 4.722832 3.029003 2.502969 3.717952 1.403073 22 C 5.979349 4.406670 3.774514 2.452440 2.424829 23 C 6.327856 5.207201 4.270654 1.429236 2.801202 24 C 5.545033 4.944349 3.764555 2.452855 2.425106 25 C 4.161399 3.763888 2.486768 3.718974 1.402459 26 C 3.865337 6.248180 5.757879 10.295886 6.765828 27 C 4.872882 7.237980 6.553767 10.527723 7.370426 28 C 6.127709 8.531068 7.906743 11.862529 8.750319 29 C 6.579261 8.992339 8.555218 12.914392 9.549921 30 C 5.874879 8.222856 7.968384 12.735881 9.099138 31 C 4.533498 6.861069 6.616159 11.495569 7.771083 32 H 6.766653 7.938116 7.054424 8.902597 7.150105 33 H 5.732907 7.627685 7.224647 11.299223 8.088716 34 H 2.431061 4.181524 3.166408 7.104312 3.778835 35 H 2.119283 4.263773 4.332874 9.803784 5.702935 36 H 3.492116 1.080562 2.215685 6.607516 2.940390 37 H 4.829221 2.742005 2.729825 4.583341 2.163138 38 H 6.866915 5.070018 4.648529 2.674751 3.408171 39 H 6.187048 5.883377 4.634019 2.675892 3.408471 40 H 3.783200 4.034598 2.687246 4.593216 2.152228 41 H 4.889328 7.133892 6.273797 9.762183 6.903705 42 H 7.643480 10.059037 9.631592 13.931789 10.620129 43 H 6.520707 8.784628 8.671308 13.631087 9.876852 44 H 3.383724 5.143326 5.012081 9.889185 6.133638 45 H 2.554147 3.924894 3.538967 8.136067 4.485791 46 H 2.767144 4.797977 4.189083 8.574515 5.085191 47 H 2.690779 4.482562 4.395141 9.433942 5.581216 48 H 3.436310 5.707171 5.403770 10.242326 6.526814 21 22 23 24 25 21 C 0.000000 22 C 1.385203 0.000000 23 C 2.411816 1.402741 0.000000 24 C 2.790073 2.427806 1.401745 0.000000 25 C 2.415414 2.790016 2.411793 1.386223 0.000000 26 C 8.038716 9.080454 9.035662 7.927223 6.716367 27 C 8.702543 9.610730 9.366149 8.144270 7.059315 28 C 10.085839 10.994174 10.725082 9.481174 8.420626 29 C 10.849310 11.857322 11.714446 10.524966 9.383025 30 C 10.333163 11.441171 11.461185 10.366238 9.135293 31 C 8.979333 10.111183 10.192693 9.150217 7.887609 32 H 7.922822 8.373482 8.107635 7.346566 6.837454 33 H 9.103562 10.068846 10.130470 9.229318 8.171948 34 H 5.108971 6.003741 5.850933 4.734176 3.541317 35 H 6.804337 8.074434 8.403727 7.546529 6.171363 36 H 2.932345 4.252800 5.275536 5.288168 4.291232 37 H 1.085076 2.133078 3.389864 3.874911 3.403885 38 H 2.147336 1.084662 2.159171 3.410175 3.874649 39 H 3.874843 3.410468 2.158384 1.084778 2.148391 40 H 3.397309 3.874184 3.395171 2.143039 1.084191 41 H 8.253290 9.046859 8.671143 7.397520 6.413863 42 H 11.926514 12.923487 12.751657 11.541533 10.421494 43 H 11.064680 12.224888 12.327786 11.278518 10.014883 44 H 7.098105 8.256958 8.570621 7.793869 6.557329 45 H 5.426004 6.527680 6.827925 6.109298 4.918564 46 H 6.442096 7.429286 7.308234 6.150783 4.920435 47 H 6.779018 7.935142 8.090050 7.124714 5.812744 48 H 7.832578 8.935468 8.935621 7.822567 6.540387 26 27 28 29 30 26 C 0.000000 27 C 1.395911 0.000000 28 C 2.410305 1.386701 0.000000 29 C 2.829280 2.430473 1.386428 0.000000 30 C 2.445868 2.787276 2.383030 1.391386 0.000000 31 C 1.396728 2.380961 2.724299 2.396730 1.385629 32 H 5.638285 5.629422 6.454809 7.218824 7.226492 33 H 3.163240 3.683946 4.097668 4.094856 3.621590 34 H 3.196218 3.611383 4.996521 5.879397 5.636228 35 H 2.765113 4.043005 5.001112 5.058358 4.105298 36 H 7.302316 8.314190 9.602143 10.032831 9.218692 37 H 8.341804 9.146916 10.517385 11.167283 10.526685 38 H 10.058674 10.634542 12.020283 12.854099 12.391845 39 H 8.150254 8.182484 9.464984 10.601094 10.584242 40 H 5.897469 6.123895 7.462349 8.473568 8.317775 41 H 2.147496 1.082750 2.148322 3.405875 3.869937 42 H 3.913246 3.406977 2.148860 1.084163 2.164793 43 H 3.413056 3.871190 3.380956 2.164689 1.084449 44 H 2.742015 3.991976 4.931937 4.989359 4.054722 45 H 3.462761 4.491334 5.717432 6.141308 5.436165 46 H 3.324126 3.653949 4.733632 5.438517 5.221745 47 H 4.007964 4.727079 5.638554 5.959000 5.404781 48 H 2.666615 3.192122 3.927457 4.234303 3.845798 31 32 33 34 35 31 C 0.000000 32 H 6.485878 0.000000 33 H 3.118423 4.162490 0.000000 34 H 4.435592 5.020109 4.971537 0.000000 35 H 2.833863 7.123858 4.783823 3.479599 0.000000 36 H 7.858931 8.741186 8.550640 5.223977 5.207010 37 H 9.149361 8.377514 9.278936 5.637160 6.817711 38 H 11.045740 9.127334 10.908430 7.027141 8.943017 39 H 9.445602 7.402190 9.505410 5.022514 8.084623 40 H 7.129638 6.475871 7.585957 2.757324 5.630155 41 H 3.369531 5.288572 4.240780 3.171405 4.523045 42 H 3.390734 8.002090 4.862019 6.933425 6.065335 43 H 2.136356 8.015603 4.126202 6.557514 4.577489 44 H 2.809099 5.155181 2.682101 3.643057 2.561364 45 H 4.107631 4.597733 3.789301 2.556656 3.021121 46 H 4.247832 7.419807 6.259208 2.651603 3.062893 47 H 4.427762 8.597276 6.840039 3.881777 2.513499 48 H 3.064319 7.889436 5.745004 3.746691 2.475770 36 37 38 39 40 36 H 0.000000 37 H 2.312868 0.000000 38 H 4.712844 2.457188 0.000000 39 H 6.302139 4.959649 4.305822 0.000000 40 H 4.763130 4.300683 4.958828 2.472909 0.000000 41 H 8.210928 8.808437 10.092383 7.334076 5.433699 42 H 11.095616 12.250392 13.925608 11.576174 9.491743 43 H 9.731316 11.175113 13.144399 11.548655 9.238901 44 H 6.034500 7.109539 9.064472 8.308924 6.115128 45 H 4.830495 5.527222 7.346031 6.681091 4.607103 46 H 5.808966 6.878076 8.454569 6.377225 4.041244 47 H 5.372688 6.965347 8.864409 7.543116 5.155851 48 H 6.703280 8.112590 9.924791 8.087699 5.702730 41 42 43 44 45 41 H 0.000000 42 H 4.291290 0.000000 43 H 4.953930 2.522942 0.000000 44 H 4.477062 5.989585 4.533650 0.000000 45 H 4.567108 7.200579 6.087150 1.772235 0.000000 46 H 3.494829 6.393029 6.056472 4.767275 4.408126 47 H 4.896583 6.872472 5.984040 4.909722 4.823197 48 H 3.556776 5.130749 4.542092 4.415797 4.737552 46 47 48 46 H 0.000000 47 H 1.775401 0.000000 48 H 1.774650 1.771091 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2295883 0.0722157 0.0655256 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2351504859 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-53453.chk" B after Tr= -0.000019 -0.000008 0.000013 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40649283. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2410. Iteration 1 A*A^-1 deviation from orthogonality is 2.60D-15 for 1362 733. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2410. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 3109 757. Error on total polarization charges = 0.00935 SCF Done: E(RAPF) = -1794.20712089 A.U. after 4 cycles NFock= 4 Conv=0.36D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000189 0.000000304 -0.000000097 2 9 0.000000334 0.000000762 0.000000507 3 9 0.000000024 0.000000689 0.000000044 4 8 -0.000000002 0.000000004 -0.000000025 5 7 0.000000283 0.000000117 0.000000412 6 7 0.000000492 -0.000000359 0.000000259 7 7 0.000000561 -0.000000126 0.000000687 8 7 -0.000000288 0.000000005 -0.000000116 9 7 -0.000000477 -0.000001638 -0.000000893 10 6 0.000000495 -0.000000446 0.000000663 11 6 0.000000502 -0.000000072 0.000000633 12 6 0.000000149 -0.000000004 0.000000365 13 6 0.000000033 0.000000472 -0.000000006 14 6 -0.000000057 0.000000513 -0.000000024 15 6 -0.000000179 0.000000555 -0.000000220 16 6 0.000000167 0.000000095 -0.000000064 17 6 -0.000000089 -0.000000116 -0.000000117 18 6 -0.000000089 -0.000000276 -0.000000361 19 6 -0.000000378 -0.000001423 -0.000000740 20 6 -0.000000221 -0.000000560 -0.000000290 21 6 -0.000000155 -0.000000748 -0.000000380 22 6 -0.000000104 -0.000001101 -0.000000532 23 6 -0.000000441 -0.000001061 -0.000000667 24 6 -0.000000384 -0.000000916 -0.000000568 25 6 -0.000000237 -0.000000694 -0.000000454 26 6 0.000000072 0.000000518 0.000000172 27 6 -0.000000060 0.000000559 0.000000143 28 6 0.000000039 0.000000642 0.000000399 29 6 0.000000157 0.000000991 0.000000255 30 6 0.000000198 0.000001017 0.000000396 31 6 0.000000215 0.000000680 0.000000635 32 1 0.000000491 -0.000000603 0.000000496 33 1 0.000000528 0.000000272 0.000000714 34 1 -0.000000072 -0.000000073 -0.000000077 35 1 -0.000000014 0.000000599 0.000000121 36 1 -0.000000094 -0.000000205 -0.000000124 37 1 -0.000000144 -0.000000674 -0.000000276 38 1 -0.000000214 -0.000001208 -0.000000521 39 1 -0.000000449 -0.000000969 -0.000000700 40 1 -0.000000344 -0.000000451 -0.000000503 41 1 -0.000000076 0.000000346 -0.000000070 42 1 0.000000153 0.000001147 0.000000373 43 1 0.000000251 0.000001203 0.000000574 44 1 0.000000345 0.000000322 0.000000414 45 1 0.000000240 -0.000000051 0.000000315 46 1 -0.000000379 0.000000455 -0.000000352 47 1 -0.000000360 0.000000699 -0.000000276 48 1 -0.000000235 0.000000805 -0.000000122 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001638 RMS 0.000000500 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000289 RMS 0.000000050 Search for a local minimum. Step number 136 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 136 DE= -5.82D-11 DEPred=-1.46D-11 R= 3.99D+00 Trust test= 3.99D+00 RLast= 7.96D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 -1 0 -1 -1 -1 -1 0 -1 0 0 -1 0 -1 -1 -1 ITU= 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 ITU= 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 0 -1 -1 0 ITU= -1 -1 0 0 -1 0 -1 0 0 -1 -1 0 0 0 -1 -1 0 -1 0 -1 ITU= 0 -1 -1 0 0 0 -1 -1 0 0 0 -1 0 -1 0 -1 0 -1 -1 0 Eigenvalues --- 0.00222 0.00286 0.00302 0.00402 0.00504 Eigenvalues --- 0.00813 0.00948 0.01268 0.01473 0.01637 Eigenvalues --- 0.01795 0.01929 0.02049 0.02068 0.02079 Eigenvalues --- 0.02129 0.02143 0.02154 0.02175 0.02186 Eigenvalues --- 0.02195 0.02202 0.02213 0.02229 0.02234 Eigenvalues --- 0.02255 0.02268 0.02290 0.02305 0.02413 Eigenvalues --- 0.02476 0.02502 0.03123 0.04586 0.04694 Eigenvalues --- 0.04884 0.05088 0.05497 0.05563 0.05582 Eigenvalues --- 0.05801 0.06104 0.06284 0.06627 0.07318 Eigenvalues --- 0.07400 0.08459 0.08638 0.09900 0.12600 Eigenvalues --- 0.15078 0.15507 0.15784 0.15944 0.15959 Eigenvalues --- 0.15994 0.16001 0.16002 0.16011 0.16021 Eigenvalues --- 0.16026 0.16121 0.16191 0.16967 0.18637 Eigenvalues --- 0.19119 0.19349 0.20690 0.21998 0.22062 Eigenvalues --- 0.22355 0.22818 0.23015 0.23409 0.23760 Eigenvalues --- 0.23982 0.24477 0.24678 0.24852 0.24981 Eigenvalues --- 0.25087 0.25173 0.25808 0.26404 0.26583 Eigenvalues --- 0.27226 0.28521 0.29405 0.30088 0.31096 Eigenvalues --- 0.32188 0.33623 0.34445 0.34502 0.34532 Eigenvalues --- 0.34671 0.34741 0.34816 0.34997 0.35354 Eigenvalues --- 0.35415 0.35439 0.35466 0.35496 0.35577 Eigenvalues --- 0.35686 0.35982 0.36126 0.36543 0.37110 Eigenvalues --- 0.39627 0.40892 0.41299 0.42137 0.42340 Eigenvalues --- 0.42872 0.44216 0.45320 0.45568 0.46570 Eigenvalues --- 0.46785 0.46879 0.47225 0.47366 0.47549 Eigenvalues --- 0.47935 0.48504 0.49181 0.51298 0.51475 Eigenvalues --- 0.52637 0.53756 0.54057 0.56218 0.59269 Eigenvalues --- 0.65091 0.67583 1.26679 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 136 135 134 133 132 131 130 129 128 127 RFO step: Lambda=-2.73722291D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.21648123D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001523 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28399 0.00000 0.00000 0.00000 0.00000 3.28399 R2 3.24078 0.00000 0.00000 0.00000 0.00000 3.24078 R3 2.56039 -0.00000 0.00000 -0.00000 -0.00000 2.56039 R4 2.54003 0.00000 0.00000 0.00000 0.00000 2.54003 R5 2.65202 0.00000 0.00000 0.00000 0.00000 2.65202 R6 1.84701 0.00000 0.00000 0.00000 0.00000 1.84701 R7 2.55187 0.00000 0.00000 0.00000 0.00000 2.55187 R8 2.54376 -0.00000 0.00000 -0.00000 -0.00000 2.54375 R9 2.73198 0.00000 0.00000 0.00000 0.00000 2.73198 R10 2.49770 -0.00000 0.00000 -0.00000 -0.00000 2.49770 R11 2.56659 0.00000 0.00000 0.00000 0.00000 2.56659 R12 2.49785 0.00000 0.00000 0.00000 0.00000 2.49785 R13 2.46561 -0.00000 0.00000 -0.00000 -0.00000 2.46561 R14 2.60519 -0.00000 0.00000 -0.00000 -0.00000 2.60519 R15 2.19787 -0.00000 0.00000 -0.00000 -0.00000 2.19787 R16 2.04441 -0.00000 0.00000 -0.00000 -0.00000 2.04441 R17 2.04293 0.00000 0.00000 0.00000 0.00000 2.04293 R18 2.93706 -0.00000 0.00000 -0.00000 -0.00000 2.93706 R19 2.06209 0.00000 0.00000 0.00000 0.00000 2.06209 R20 2.06233 0.00000 0.00000 0.00000 0.00000 2.06233 R21 2.95973 -0.00000 0.00000 0.00000 0.00000 2.95973 R22 2.88182 -0.00000 0.00000 -0.00000 -0.00000 2.88182 R23 2.89967 -0.00000 0.00000 -0.00000 -0.00000 2.89967 R24 2.84265 0.00000 0.00000 -0.00000 -0.00000 2.84265 R25 2.06638 0.00000 0.00000 0.00000 0.00000 2.06638 R26 2.06435 -0.00000 0.00000 -0.00000 -0.00000 2.06435 R27 2.06555 0.00000 0.00000 0.00000 0.00000 2.06555 R28 2.06492 -0.00000 0.00000 -0.00000 -0.00000 2.06492 R29 2.59246 0.00000 0.00000 -0.00000 -0.00000 2.59246 R30 2.04197 0.00000 0.00000 0.00000 0.00000 2.04197 R31 2.77702 0.00000 0.00000 0.00000 0.00000 2.77702 R32 2.70086 -0.00000 0.00000 0.00000 0.00000 2.70086 R33 2.65142 -0.00000 0.00000 -0.00000 -0.00000 2.65142 R34 2.65026 0.00000 0.00000 0.00000 0.00000 2.65026 R35 2.61765 0.00000 0.00000 0.00000 0.00000 2.61765 R36 2.05050 0.00000 0.00000 0.00000 0.00000 2.05050 R37 2.65080 -0.00000 0.00000 -0.00000 -0.00000 2.65080 R38 2.04971 -0.00000 0.00000 -0.00000 -0.00000 2.04971 R39 2.64891 -0.00000 0.00000 -0.00000 -0.00000 2.64891 R40 2.61958 -0.00000 0.00000 -0.00000 -0.00000 2.61958 R41 2.04993 -0.00000 0.00000 -0.00000 -0.00000 2.04993 R42 2.04882 0.00000 0.00000 0.00000 0.00000 2.04882 R43 2.63789 -0.00000 0.00000 -0.00000 -0.00000 2.63789 R44 2.63943 -0.00000 0.00000 -0.00000 -0.00000 2.63943 R45 2.62049 -0.00000 0.00000 -0.00000 -0.00000 2.62049 R46 2.04610 -0.00000 0.00000 -0.00000 -0.00000 2.04610 R47 2.61997 0.00000 0.00000 0.00000 0.00000 2.61997 R48 2.62934 0.00000 0.00000 0.00000 0.00000 2.62934 R49 2.04877 0.00000 0.00000 0.00000 0.00000 2.04877 R50 2.61846 0.00000 0.00000 0.00000 0.00000 2.61846 R51 2.04931 0.00000 0.00000 0.00000 0.00000 2.04931 A1 1.56409 -0.00000 0.00000 -0.00000 -0.00000 1.56409 A2 1.85758 0.00000 0.00000 0.00000 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D121 3.13882 -0.00000 0.00000 -0.00000 -0.00000 3.13882 D122 -0.00061 -0.00000 0.00000 -0.00000 -0.00000 -0.00061 D123 -0.00349 -0.00000 0.00000 -0.00000 -0.00000 -0.00349 D124 3.14026 -0.00000 0.00000 -0.00000 -0.00000 3.14026 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000099 0.000006 NO RMS Displacement 0.000015 0.000004 NO Predicted change in Energy=-5.549623D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965001 7.977810 6.696178 2 9 0 -2.000556 10.814029 2.790447 3 9 0 2.384594 9.355882 -0.047432 4 8 0 1.084289 8.430110 4.473324 5 7 0 1.112229 11.209735 5.093615 6 7 0 2.117105 10.937282 5.953589 7 7 0 2.694590 12.634681 4.573026 8 7 0 -0.488042 7.380427 6.491697 9 7 0 3.764718 4.202455 11.976111 10 6 0 3.038847 11.816508 5.601004 11 6 0 1.474411 12.219252 4.280181 12 6 0 -0.110571 10.438700 5.111382 13 6 0 -0.053997 9.196426 4.179092 14 6 0 -1.351648 8.342114 4.377330 15 6 0 -1.365898 7.116374 3.454368 16 6 0 -1.473548 7.894169 5.808170 17 6 0 -2.183207 7.277926 8.052648 18 6 0 -0.863212 7.031637 7.771602 19 6 0 2.980864 4.684895 11.265097 20 6 0 0.124512 6.436283 8.682369 21 6 0 -0.109831 6.366584 10.063976 22 6 0 0.820470 5.791121 10.913782 23 6 0 2.016710 5.277015 10.391875 24 6 0 2.266416 5.348564 9.014407 25 6 0 1.326435 5.923412 8.173219 26 6 0 0.067775 9.647529 2.727445 27 6 0 1.184459 9.289986 1.969984 28 6 0 1.297014 9.716451 0.655298 29 6 0 0.330565 10.498860 0.042113 30 6 0 -0.788112 10.862853 0.785097 31 6 0 -0.898400 10.436317 2.098821 32 1 0 3.991806 11.872402 6.110078 33 1 0 0.826371 12.616678 3.511540 34 1 0 0.907649 7.989447 5.327673 35 1 0 -2.211409 8.975224 4.141363 36 1 0 -2.733399 7.070031 8.959114 37 1 0 -1.019814 6.780996 10.485382 38 1 0 0.631585 5.744550 11.980855 39 1 0 3.191745 4.951478 8.610882 40 1 0 1.515244 5.972318 7.106715 41 1 0 1.959311 8.679506 2.416376 42 1 0 0.452552 10.813420 -0.988217 43 1 0 -1.576572 11.472907 0.358252 44 1 0 -0.940314 11.089422 4.830617 45 1 0 -0.256500 10.114575 6.143206 46 1 0 -0.483916 6.497374 3.634079 47 1 0 -2.259243 6.513436 3.636407 48 1 0 -1.368435 7.423864 2.405819 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.922300 0.000000 3 F 8.717427 5.423033 0.000000 4 O 4.641380 4.246342 4.794276 0.000000 5 N 5.444019 3.892377 5.611244 2.848131 0.000000 6 N 5.927708 5.193823 6.211653 3.089304 1.350393 7 N 7.630543 5.341980 5.674087 4.503490 2.192111 8 N 2.556170 5.270349 7.410444 2.765482 4.379395 9 N 9.349873 12.701485 13.154016 9.019400 10.173810 10 C 7.209799 5.856601 6.195770 4.069355 2.082660 11 C 6.598125 4.033529 5.268354 3.814065 1.346097 12 C 4.088439 3.016564 5.831956 2.422652 1.445700 13 C 4.036668 2.886879 4.882178 1.403391 2.499969 14 C 2.848277 3.008263 5.879264 2.439416 3.847987 15 C 3.715984 3.810018 5.598588 2.961013 5.058048 16 C 1.737811 4.232018 7.163096 2.934549 4.264951 17 C 1.714949 6.342566 9.528588 4.981527 5.922406 18 C 2.543481 6.357040 8.779958 4.077637 5.341393 19 C 8.189726 11.584495 12.253448 7.984473 9.173468 20 C 3.983259 7.641683 9.478473 4.755268 6.053146 21 C 4.700011 8.732631 10.835065 6.077783 7.046561 22 C 6.074502 9.958733 11.631948 6.965153 7.957439 23 C 6.765346 10.226371 11.213904 6.770573 8.005423 24 C 6.297210 9.317513 9.909062 5.613803 7.145494 25 C 4.981830 7.997577 8.971101 4.475644 6.121687 26 C 5.266549 2.375434 3.626658 2.358709 3.021611 27 C 6.424697 3.624939 2.348326 2.648798 3.667114 28 C 7.594726 4.078909 1.344125 4.034507 4.686438 29 C 7.841749 3.617567 2.352329 4.948076 5.160815 30 C 6.928434 2.343892 3.609727 4.798661 4.721754 31 C 5.608100 1.354903 4.068389 3.687029 3.689119 32 H 7.994281 6.931703 6.843313 4.793953 3.124786 33 H 6.784948 3.429437 5.072193 4.303359 2.136391 34 H 4.107354 4.782618 5.739361 0.977393 3.235257 35 H 2.844260 2.291428 6.230101 3.356930 4.116600 36 H 2.449200 7.253071 10.608339 6.045401 6.846027 37 H 4.424271 8.742954 11.364867 6.579640 7.295922 38 H 6.771314 10.820878 12.680475 7.986250 8.805301 39 H 7.122520 9.757405 9.747649 5.801865 7.474043 40 H 4.925763 7.377886 7.961539 3.627839 5.625436 41 H 6.561854 4.514052 2.590116 2.249199 3.779844 42 H 8.875262 4.505112 2.596590 5.992303 6.130328 43 H 7.369718 2.555279 4.509679 5.768242 5.451841 44 H 4.154733 2.315653 6.152685 3.361341 2.072819 45 H 3.493926 3.843431 6.773108 2.724636 2.043143 46 H 4.209980 4.652465 5.472928 2.626609 5.185005 47 H 3.464778 4.390634 6.573841 3.943765 5.962005 48 H 4.611189 3.469976 4.882249 3.361989 5.264101 6 7 8 9 10 6 N 0.000000 7 N 2.262875 0.000000 8 N 4.441573 6.435654 0.000000 9 N 9.183861 11.271792 7.633103 0.000000 10 C 1.321727 1.358182 5.736820 9.957042 0.000000 11 C 2.203814 1.321808 5.670649 11.346448 2.086681 12 C 2.433195 3.602927 3.376506 10.051523 3.472307 13 C 3.300470 4.419447 2.972270 10.015779 4.295619 14 C 4.609961 5.902243 2.478146 10.052634 5.731077 15 C 5.742539 6.941950 3.172653 10.365050 6.789778 16 C 4.708978 6.432061 1.304747 8.894475 5.982422 17 C 6.024087 8.037132 2.306655 7.760792 7.340240 18 C 5.238466 7.367696 1.378609 6.862937 6.544658 19 C 8.249275 10.395425 6.487260 1.163064 9.107426 20 C 5.628113 7.868426 2.462858 5.393499 6.850910 21 C 6.538028 8.792289 3.732572 4.832375 7.715825 22 C 7.264142 9.515873 4.877799 3.510128 8.333792 23 C 7.193545 9.404987 5.090138 2.592299 8.170813 24 C 6.373749 8.543811 4.252008 3.511433 7.354065 25 C 5.539929 7.737853 2.871016 4.834140 6.654113 26 C 4.033760 4.385134 4.429254 11.351390 4.667878 27 C 4.410501 4.499257 5.185515 11.517955 4.796497 28 C 5.498623 5.081129 6.535058 12.831778 5.648383 29 C 6.191081 5.538909 7.210539 13.923305 6.322362 30 C 5.929514 5.442150 6.691982 13.795940 6.224793 31 C 4.919702 4.885087 5.366956 12.576429 5.447213 32 H 2.100819 2.150900 6.355511 9.658675 1.081856 33 H 3.232641 2.148794 6.166632 12.291542 3.146614 34 H 3.247197 5.033970 1.916719 8.167367 4.388976 35 H 5.086243 6.135698 3.322265 10.948822 6.145619 36 H 6.893200 8.925591 3.350540 7.716916 8.192971 37 H 6.903052 9.111442 4.073280 5.635858 8.104706 38 H 8.093156 10.325010 5.836138 3.492077 9.130503 39 H 6.636709 8.693851 4.891990 3.494868 7.497425 40 H 5.132525 7.224785 2.524713 5.648324 6.224395 41 H 4.199325 4.564558 4.928021 10.709436 4.598700 42 H 7.139660 6.266670 8.283675 14.924782 7.149332 43 H 6.725915 6.112026 7.453351 14.709300 6.993326 44 H 3.260679 3.958119 4.089057 10.982975 4.117751 45 H 2.519287 4.186327 2.765976 9.227467 3.748316 46 H 5.644309 6.975032 2.990950 9.638830 6.676215 47 H 6.640194 7.930155 3.470088 10.544165 7.749321 48 H 6.089316 6.953961 4.179878 11.327720 6.994903 11 12 13 14 15 11 C 0.000000 12 C 2.524565 0.000000 13 C 3.388765 1.554223 0.000000 14 C 4.798776 2.544559 1.566221 0.000000 15 C 5.898193 3.919106 2.563772 1.534438 0.000000 16 C 5.452665 2.969488 2.522874 1.504266 2.481318 17 C 7.212931 4.789296 4.818569 3.915603 4.673144 18 C 6.675766 4.387633 4.271682 3.671104 4.347228 19 C 10.383881 8.973932 8.931727 8.921169 9.263581 20 C 7.392172 5.369036 5.284860 4.934025 5.478672 21 C 8.379489 6.411733 6.530159 6.146769 6.769550 22 C 9.260301 7.492308 7.597160 7.345125 7.885389 23 C 9.265072 7.684525 7.632056 7.544231 7.934374 24 C 8.381321 6.840553 6.600805 6.599562 6.872620 25 C 7.403732 5.641601 5.345209 5.237463 5.562317 26 C 3.317133 2.518118 1.524993 2.537911 2.998430 27 C 3.741882 3.586785 2.534302 3.622929 3.665010 28 C 4.408543 4.728596 3.809564 4.770506 4.656854 29 C 4.714801 5.088782 4.354173 5.125963 5.095358 30 C 4.378863 4.399513 3.851638 4.424459 4.636264 31 C 3.683398 3.113873 2.564737 3.127734 3.616363 32 H 3.131471 4.458968 5.220926 6.634596 7.640523 33 H 1.081069 2.860235 3.594273 4.874963 5.921373 34 H 4.394282 2.661277 1.923746 2.476277 3.072547 35 H 4.912053 2.737923 2.169051 1.093480 2.154570 36 H 8.130963 5.747365 5.877871 4.951786 5.672252 37 H 8.619763 6.563947 6.821759 6.313121 7.047511 38 H 10.096163 8.353173 8.558795 8.276119 8.864132 39 H 8.632771 7.298040 6.942275 7.075436 7.214466 40 H 6.856760 5.154920 4.629078 4.613518 4.790563 41 H 4.029727 3.826517 2.725396 3.862852 3.818091 42 H 5.547664 6.136988 5.438046 6.176697 6.058999 43 H 5.024644 5.080451 4.701002 5.099553 5.348803 44 H 2.722204 1.091211 2.189401 2.814670 4.226144 45 H 3.300997 1.091336 2.177555 2.731170 4.177298 46 H 6.082137 4.225620 2.786890 2.169896 1.092406 47 H 6.849157 4.711692 3.515118 2.171809 1.093040 48 H 5.881390 4.241643 2.830940 2.174930 1.092708 16 17 18 19 20 16 C 0.000000 17 C 2.433321 0.000000 18 C 2.229695 1.371871 0.000000 19 C 7.740755 6.611449 5.699879 0.000000 20 C 3.597256 2.535838 1.469538 4.230436 0.000000 21 C 4.722830 3.029005 2.502969 3.717952 1.403073 22 C 5.979348 4.406671 3.774514 2.452439 2.424829 23 C 6.327855 5.207200 4.270653 1.429236 2.801201 24 C 5.545034 4.944347 3.764555 2.452855 2.425106 25 C 4.161400 3.763885 2.486768 3.718974 1.402459 26 C 3.865336 6.248178 5.757878 10.295889 6.765829 27 C 4.872882 7.237980 6.553767 10.527728 7.370428 28 C 6.127708 8.531068 7.906743 11.862535 8.750321 29 C 6.579259 8.992337 8.555217 12.914397 9.549922 30 C 5.874876 8.222852 7.968382 12.735884 9.099138 31 C 4.533495 6.861065 6.616157 11.495571 7.771082 32 H 6.766652 7.938109 7.054422 8.902611 7.150107 33 H 5.732908 7.627679 7.224646 11.299233 8.088718 34 H 2.431060 4.181523 3.166408 7.104315 3.778836 35 H 2.119283 4.263773 4.332874 9.803785 5.702936 36 H 3.492117 1.080562 2.215685 6.607513 2.940388 37 H 4.829217 2.742009 2.729825 4.583341 2.163138 38 H 6.866913 5.070020 4.648529 2.674750 3.408171 39 H 6.187050 5.883374 4.634019 2.675892 3.408471 40 H 3.783202 4.034593 2.687245 4.593216 2.152228 41 H 4.889329 7.133894 6.273799 9.762190 6.903709 42 H 7.643478 10.059034 9.631591 13.931794 10.620130 43 H 6.520704 8.784623 8.671304 13.631089 9.876851 44 H 3.383724 5.143323 5.012082 9.889193 6.133641 45 H 2.554145 3.924888 3.538966 8.136075 4.485794 46 H 2.767143 4.797979 4.189081 8.574510 5.085189 47 H 2.690780 4.482567 4.395142 9.433938 5.581216 48 H 3.436310 5.707173 5.403769 10.242322 6.526813 21 22 23 24 25 21 C 0.000000 22 C 1.385203 0.000000 23 C 2.411816 1.402741 0.000000 24 C 2.790074 2.427806 1.401745 0.000000 25 C 2.415414 2.790016 2.411793 1.386223 0.000000 26 C 8.038709 9.080449 9.035665 7.927233 6.716378 27 C 8.702538 9.610726 9.366153 8.144283 7.059327 28 C 10.085833 10.994171 10.725087 9.481186 8.420638 29 C 10.849303 11.857318 11.714449 10.524977 9.383036 30 C 10.333155 11.441165 11.461187 10.366247 9.135302 31 C 8.979324 10.111177 10.192694 9.150225 7.887617 32 H 7.922800 8.373465 8.107646 7.346602 6.837487 33 H 9.103547 10.068836 10.130477 9.229343 8.171972 34 H 5.108964 6.003736 5.850935 4.734187 3.541329 35 H 6.804335 8.074432 8.403728 7.546532 6.171366 36 H 2.932348 4.252801 5.275533 5.288162 4.291226 37 H 1.085076 2.133079 3.389864 3.874911 3.403885 38 H 2.147336 1.084662 2.159171 3.410175 3.874649 39 H 3.874843 3.410468 2.158383 1.084778 2.148391 40 H 3.397309 3.874184 3.395171 2.143039 1.084191 41 H 8.253287 9.046858 8.671149 7.397534 6.413877 42 H 11.926508 12.923483 12.751661 11.541545 10.421504 43 H 11.064671 12.224881 12.327787 11.278526 10.014891 44 H 7.098095 8.256952 8.570628 7.793887 6.557347 45 H 5.425991 6.527673 6.827932 6.109318 4.918585 46 H 6.442098 7.429286 7.308229 6.150774 4.920426 47 H 6.779025 7.935147 8.090047 7.124704 5.812734 48 H 7.832579 8.935468 8.935618 7.822561 6.540381 26 27 28 29 30 26 C 0.000000 27 C 1.395910 0.000000 28 C 2.410304 1.386701 0.000000 29 C 2.829280 2.430473 1.386428 0.000000 30 C 2.445868 2.787276 2.383030 1.391386 0.000000 31 C 1.396727 2.380961 2.724299 2.396730 1.385629 32 H 5.638287 5.629427 6.454816 7.218830 7.226496 33 H 3.163245 3.683952 4.097675 4.094863 3.621596 34 H 3.196219 3.611385 4.996522 5.879398 5.636228 35 H 2.765112 4.043004 5.001110 5.058355 4.105295 36 H 7.302314 8.314190 9.602142 10.032829 9.218688 37 H 8.341790 9.146904 10.517373 11.167269 10.526669 38 H 10.058665 10.634534 12.020276 12.854090 12.391835 39 H 8.150271 8.182504 9.465003 10.601113 10.584258 40 H 5.897488 6.123916 7.462368 8.473586 8.317791 41 H 2.147496 1.082750 2.148322 3.405875 3.869937 42 H 3.913246 3.406977 2.148860 1.084163 2.164793 43 H 3.413056 3.871190 3.380956 2.164690 1.084449 44 H 2.742012 3.991973 4.931933 4.989355 4.054717 45 H 3.462761 4.491335 5.717433 6.141307 5.436163 46 H 3.324129 3.653952 4.733635 5.438519 5.221747 47 H 4.007963 4.727079 5.638552 5.958998 5.404778 48 H 2.666614 3.192120 3.927454 4.234301 3.845797 31 32 33 34 35 31 C 0.000000 32 H 6.485880 0.000000 33 H 3.118427 4.162490 0.000000 34 H 4.435591 5.020112 4.971540 0.000000 35 H 2.833861 7.123859 4.783825 3.479599 0.000000 36 H 7.858927 8.741176 8.550633 5.223976 5.207011 37 H 9.149345 8.377472 9.278904 5.637147 6.817705 38 H 11.045729 9.127304 10.908409 7.027133 8.943014 39 H 9.445617 7.402249 9.505449 5.022530 8.084627 40 H 7.129654 6.475927 7.585997 2.757349 5.630160 41 H 3.369531 5.288578 4.240786 3.171408 4.523045 42 H 3.390734 8.002097 4.862026 6.933426 6.065331 43 H 2.136356 8.015606 4.126206 6.557514 4.577485 44 H 2.809094 5.155181 2.682098 3.643059 2.561364 45 H 4.107627 4.597734 3.789300 2.556659 3.021120 46 H 4.247833 7.419811 6.259214 2.651603 3.062893 47 H 4.427760 8.597277 6.840042 3.881777 2.513497 48 H 3.064319 7.889437 5.745008 3.746688 2.475770 36 37 38 39 40 36 H 0.000000 37 H 2.312878 0.000000 38 H 4.712848 2.457190 0.000000 39 H 6.302132 4.959649 4.305822 0.000000 40 H 4.763122 4.300683 4.958828 2.472910 0.000000 41 H 8.210930 8.808427 10.092378 7.334098 5.433723 42 H 11.095614 12.250378 13.925599 11.576193 9.491760 43 H 9.731310 11.175096 13.144388 11.548670 9.238916 44 H 6.034497 7.109516 9.064460 8.308951 6.115157 45 H 4.830488 5.527195 7.346016 6.681121 4.607138 46 H 5.808969 6.878080 8.454570 6.377213 4.041229 47 H 5.372694 6.965359 8.864417 7.543102 5.155832 48 H 6.703283 8.112592 9.924792 8.087691 5.702721 41 42 43 44 45 41 H 0.000000 42 H 4.291289 0.000000 43 H 4.953930 2.522943 0.000000 44 H 4.477062 5.989580 4.533644 0.000000 45 H 4.567111 7.200578 6.087146 1.772236 0.000000 46 H 3.494833 6.393031 6.056473 4.767275 4.408127 47 H 4.896583 6.872469 5.984036 4.909721 4.823196 48 H 3.556774 5.130747 4.542092 4.415795 4.737551 46 47 48 46 H 0.000000 47 H 1.775401 0.000000 48 H 1.774650 1.771091 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2295883 0.0722156 0.0655257 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2349847126 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-53453.chk" B after Tr= 0.000009 0.000005 -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= 40649283. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2946. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3595 1032. Iteration 1 A^-1*A deviation from unit magnitude is 3.00D-15 for 2946. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 3118 1481. Error on total polarization charges = 0.00935 SCF Done: E(RAPF) = -1794.20712089 A.U. after 3 cycles NFock= 3 Conv=0.68D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000009 0.000000209 0.000000023 2 9 0.000000191 0.000000847 0.000000433 3 9 -0.000000067 0.000000698 0.000000131 4 8 -0.000000055 0.000000125 -0.000000080 5 7 0.000000470 -0.000000172 0.000000511 6 7 0.000000262 -0.000000296 0.000000413 7 7 0.000000590 -0.000000164 0.000000638 8 7 -0.000000088 -0.000000110 -0.000000245 9 7 -0.000000405 -0.000001668 -0.000000831 10 6 0.000000438 -0.000000446 0.000000487 11 6 0.000000453 0.000000106 0.000000647 12 6 0.000000319 0.000000214 0.000000369 13 6 0.000000071 0.000000211 0.000000237 14 6 -0.000000074 0.000000380 0.000000029 15 6 -0.000000285 0.000000602 -0.000000194 16 6 -0.000000150 0.000000255 -0.000000049 17 6 -0.000000136 -0.000000112 -0.000000151 18 6 -0.000000184 -0.000000184 -0.000000222 19 6 -0.000000556 -0.000001322 -0.000000905 20 6 -0.000000214 -0.000000549 -0.000000389 21 6 -0.000000188 -0.000000787 -0.000000317 22 6 -0.000000224 -0.000001068 -0.000000527 23 6 -0.000000224 -0.000001177 -0.000000556 24 6 -0.000000350 -0.000000909 -0.000000530 25 6 -0.000000276 -0.000000617 -0.000000509 26 6 0.000000104 0.000000524 0.000000271 27 6 0.000000087 0.000000461 0.000000085 28 6 0.000000047 0.000000778 0.000000050 29 6 0.000000105 0.000000962 0.000000436 30 6 0.000000244 0.000000975 0.000000453 31 6 0.000000151 0.000000861 0.000000195 32 1 0.000000503 -0.000000647 0.000000498 33 1 0.000000529 0.000000282 0.000000706 34 1 -0.000000077 -0.000000061 -0.000000116 35 1 0.000000041 0.000000587 0.000000171 36 1 -0.000000124 -0.000000189 -0.000000207 37 1 -0.000000117 -0.000000731 -0.000000281 38 1 -0.000000246 -0.000001216 -0.000000521 39 1 -0.000000424 -0.000000941 -0.000000727 40 1 -0.000000305 -0.000000447 -0.000000493 41 1 -0.000000038 0.000000285 0.000000026 42 1 0.000000157 0.000001127 0.000000436 43 1 0.000000309 0.000001169 0.000000590 44 1 0.000000353 0.000000267 0.000000531 45 1 0.000000249 -0.000000031 0.000000289 46 1 -0.000000316 0.000000438 -0.000000336 47 1 -0.000000319 0.000000698 -0.000000297 48 1 -0.000000238 0.000000784 -0.000000171 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001668 RMS 0.000000498 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000252 RMS 0.000000046 Search for a local minimum. Step number 137 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 137 DE= 3.50D-11 DEPred=-5.55D-12 R=-6.31D+00 Trust test=-6.31D+00 RLast= 4.64D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 -1 0 -1 -1 -1 -1 0 -1 0 0 -1 0 -1 -1 ITU= -1 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 0 ITU= -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 0 -1 -1 ITU= 0 -1 -1 0 0 -1 0 -1 0 0 -1 -1 0 0 0 -1 -1 0 -1 0 ITU= -1 0 -1 -1 0 0 0 -1 -1 0 0 0 -1 0 -1 0 -1 0 -1 -1 Eigenvalues --- 0.00222 0.00286 0.00302 0.00402 0.00504 Eigenvalues --- 0.00813 0.00948 0.01268 0.01473 0.01637 Eigenvalues --- 0.01795 0.01929 0.02049 0.02068 0.02079 Eigenvalues --- 0.02129 0.02143 0.02154 0.02175 0.02186 Eigenvalues --- 0.02195 0.02202 0.02213 0.02229 0.02234 Eigenvalues --- 0.02255 0.02268 0.02290 0.02305 0.02413 Eigenvalues --- 0.02476 0.02502 0.03123 0.04586 0.04694 Eigenvalues --- 0.04884 0.05088 0.05497 0.05563 0.05582 Eigenvalues --- 0.05801 0.06104 0.06284 0.06627 0.07318 Eigenvalues --- 0.07400 0.08459 0.08638 0.09900 0.12600 Eigenvalues --- 0.15078 0.15507 0.15784 0.15944 0.15959 Eigenvalues --- 0.15994 0.16001 0.16002 0.16011 0.16021 Eigenvalues --- 0.16026 0.16121 0.16191 0.16967 0.18637 Eigenvalues --- 0.19119 0.19349 0.20690 0.21998 0.22062 Eigenvalues --- 0.22355 0.22818 0.23015 0.23409 0.23760 Eigenvalues --- 0.23982 0.24477 0.24678 0.24852 0.24981 Eigenvalues --- 0.25087 0.25173 0.25808 0.26404 0.26583 Eigenvalues --- 0.27226 0.28521 0.29405 0.30088 0.31096 Eigenvalues --- 0.32188 0.33623 0.34445 0.34502 0.34532 Eigenvalues --- 0.34671 0.34741 0.34816 0.34997 0.35354 Eigenvalues --- 0.35415 0.35439 0.35466 0.35496 0.35577 Eigenvalues --- 0.35686 0.35982 0.36126 0.36543 0.37110 Eigenvalues --- 0.39627 0.40892 0.41299 0.42137 0.42340 Eigenvalues --- 0.42872 0.44216 0.45320 0.45568 0.46570 Eigenvalues --- 0.46785 0.46879 0.47225 0.47366 0.47549 Eigenvalues --- 0.47935 0.48504 0.49181 0.51298 0.51475 Eigenvalues --- 0.52637 0.53756 0.54057 0.56218 0.59269 Eigenvalues --- 0.65091 0.67583 1.26679 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 137 136 135 134 133 132 131 130 129 128 RFO step: Lambda=-3.46043065D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.21648125D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002251 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28399 -0.00000 0.00000 -0.00000 -0.00000 3.28399 R2 3.24078 -0.00000 0.00000 -0.00000 -0.00000 3.24078 R3 2.56039 0.00000 0.00000 0.00000 0.00000 2.56039 R4 2.54003 -0.00000 0.00000 -0.00000 -0.00000 2.54003 R5 2.65202 -0.00000 0.00000 -0.00000 -0.00000 2.65202 R6 1.84701 -0.00000 0.00000 -0.00000 -0.00000 1.84701 R7 2.55187 -0.00000 0.00000 -0.00000 -0.00000 2.55187 R8 2.54375 0.00000 0.00000 0.00000 0.00000 2.54376 R9 2.73198 -0.00000 0.00000 -0.00000 -0.00000 2.73198 R10 2.49770 -0.00000 0.00000 0.00000 0.00000 2.49770 R11 2.56659 0.00000 0.00000 -0.00000 -0.00000 2.56659 R12 2.49785 -0.00000 0.00000 -0.00000 -0.00000 2.49785 R13 2.46561 -0.00000 0.00000 0.00000 0.00000 2.46561 R14 2.60519 0.00000 0.00000 0.00000 0.00000 2.60519 R15 2.19787 0.00000 0.00000 0.00000 0.00000 2.19787 R16 2.04441 0.00000 0.00000 0.00000 0.00000 2.04441 R17 2.04293 0.00000 0.00000 -0.00000 -0.00000 2.04293 R18 2.93706 0.00000 0.00000 0.00000 0.00000 2.93706 R19 2.06209 -0.00000 0.00000 -0.00000 -0.00000 2.06209 R20 2.06233 -0.00000 0.00000 -0.00000 -0.00000 2.06233 R21 2.95973 0.00000 0.00000 -0.00000 -0.00000 2.95973 R22 2.88182 0.00000 0.00000 0.00000 0.00000 2.88182 R23 2.89967 0.00000 0.00000 0.00000 0.00000 2.89967 R24 2.84265 -0.00000 0.00000 0.00000 0.00000 2.84265 R25 2.06638 -0.00000 0.00000 -0.00000 -0.00000 2.06638 R26 2.06435 0.00000 0.00000 0.00000 0.00000 2.06435 R27 2.06555 -0.00000 0.00000 -0.00000 -0.00000 2.06555 R28 2.06492 0.00000 0.00000 0.00000 0.00000 2.06492 R29 2.59246 0.00000 0.00000 0.00000 0.00000 2.59246 R30 2.04197 -0.00000 0.00000 -0.00000 -0.00000 2.04197 R31 2.77702 0.00000 0.00000 -0.00000 -0.00000 2.77702 R32 2.70086 -0.00000 0.00000 -0.00000 -0.00000 2.70086 R33 2.65142 0.00000 0.00000 0.00000 0.00000 2.65142 R34 2.65026 0.00000 0.00000 -0.00000 -0.00000 2.65026 R35 2.61765 -0.00000 0.00000 -0.00000 -0.00000 2.61765 R36 2.05050 -0.00000 0.00000 -0.00000 -0.00000 2.05050 R37 2.65080 -0.00000 0.00000 0.00000 0.00000 2.65080 R38 2.04971 -0.00000 0.00000 -0.00000 -0.00000 2.04971 R39 2.64891 -0.00000 0.00000 -0.00000 -0.00000 2.64891 R40 2.61958 0.00000 0.00000 0.00000 0.00000 2.61958 R41 2.04993 -0.00000 0.00000 -0.00000 -0.00000 2.04993 R42 2.04882 0.00000 0.00000 -0.00000 -0.00000 2.04882 R43 2.63789 0.00000 0.00000 0.00000 0.00000 2.63789 R44 2.63943 0.00000 0.00000 0.00000 0.00000 2.63943 R45 2.62049 0.00000 0.00000 0.00000 0.00000 2.62049 R46 2.04610 0.00000 0.00000 0.00000 0.00000 2.04610 R47 2.61997 -0.00000 0.00000 -0.00000 -0.00000 2.61997 R48 2.62934 -0.00000 0.00000 -0.00000 -0.00000 2.62934 R49 2.04877 -0.00000 0.00000 -0.00000 -0.00000 2.04877 R50 2.61846 -0.00000 0.00000 -0.00000 -0.00000 2.61846 R51 2.04931 -0.00000 0.00000 -0.00000 -0.00000 2.04931 A1 1.56409 0.00000 0.00000 0.00000 0.00000 1.56409 A2 1.85758 0.00000 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-0.00000 0.00000 0.00000 0.00000 0.01275 D103 0.00008 0.00000 0.00000 0.00000 0.00000 0.00008 D104 3.14111 0.00000 0.00000 0.00000 0.00000 3.14111 D105 -0.01083 -0.00000 0.00000 -0.00000 -0.00000 -0.01083 D106 3.12856 0.00000 0.00000 -0.00000 -0.00000 3.12856 D107 -3.13885 -0.00000 0.00000 -0.00000 -0.00000 -3.13886 D108 0.00054 -0.00000 0.00000 -0.00000 -0.00000 0.00054 D109 3.14109 0.00000 0.00000 -0.00000 -0.00000 3.14109 D110 -0.00063 0.00000 0.00000 -0.00000 -0.00000 -0.00063 D111 0.00006 0.00000 0.00000 0.00000 0.00000 0.00006 D112 3.14153 -0.00000 0.00000 0.00000 0.00000 3.14153 D113 -3.14116 -0.00000 0.00000 -0.00000 -0.00000 -3.14116 D114 0.00016 -0.00000 0.00000 -0.00000 -0.00000 0.00016 D115 0.00055 -0.00000 0.00000 -0.00000 -0.00000 0.00055 D116 -3.14131 0.00000 0.00000 -0.00000 -0.00000 -3.14131 D117 0.00006 0.00000 0.00000 0.00000 0.00000 0.00006 D118 -3.14080 0.00000 0.00000 0.00000 0.00000 -3.14080 D119 -3.14126 -0.00000 0.00000 0.00000 0.00000 -3.14126 D120 0.00106 -0.00000 0.00000 0.00000 0.00000 0.00106 D121 3.13882 0.00000 0.00000 0.00000 0.00000 3.13882 D122 -0.00061 0.00000 0.00000 0.00000 0.00000 -0.00061 D123 -0.00349 0.00000 0.00000 0.00000 0.00000 -0.00349 D124 3.14026 0.00000 0.00000 0.00000 0.00000 3.14026 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000146 0.000006 NO RMS Displacement 0.000023 0.000004 NO Predicted change in Energy=-1.030092D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965007 7.977805 6.696179 2 9 0 -2.000554 10.814038 2.790447 3 9 0 2.384588 9.355870 -0.047433 4 8 0 1.084285 8.430107 4.473323 5 7 0 1.112237 11.209729 5.093614 6 7 0 2.117114 10.937275 5.953586 7 7 0 2.694605 12.634664 4.573015 8 7 0 -0.488045 7.380431 6.491700 9 7 0 3.764726 4.202473 11.976113 10 6 0 3.038860 11.816493 5.600995 11 6 0 1.474423 12.219242 4.280174 12 6 0 -0.110566 10.438700 5.111384 13 6 0 -0.053999 9.196426 4.179093 14 6 0 -1.351654 8.342119 4.377333 15 6 0 -1.365910 7.116380 3.454370 16 6 0 -1.473553 7.894173 5.808173 17 6 0 -2.183212 7.277919 8.052647 18 6 0 -0.863216 7.031636 7.771604 19 6 0 2.980869 4.684909 11.265098 20 6 0 0.124510 6.436285 8.682370 21 6 0 -0.109850 6.366548 10.063972 22 6 0 0.820453 5.791089 10.913778 23 6 0 2.016713 5.277024 10.391877 24 6 0 2.266436 5.348609 9.014414 25 6 0 1.326452 5.923453 8.173225 26 6 0 0.067773 9.647529 2.727445 27 6 0 1.184454 9.289980 1.969984 28 6 0 1.297010 9.716445 0.655298 29 6 0 0.330565 10.498858 0.042113 30 6 0 -0.788111 10.862856 0.785097 31 6 0 -0.898400 10.436321 2.098822 32 1 0 3.991821 11.872382 6.110066 33 1 0 0.826384 12.616669 3.511534 34 1 0 0.907644 7.989445 5.327673 35 1 0 -2.211412 8.975233 4.141369 36 1 0 -2.733406 7.070021 8.959112 37 1 0 -1.019850 6.780926 10.485375 38 1 0 0.631554 5.744490 11.980848 39 1 0 3.191780 4.951556 8.610892 40 1 0 1.515275 5.972385 7.106725 41 1 0 1.959303 8.679497 2.416376 42 1 0 0.452552 10.813418 -0.988216 43 1 0 -1.576567 11.472913 0.358253 44 1 0 -0.940308 11.089425 4.830623 45 1 0 -0.256492 10.114575 6.143208 46 1 0 -0.483928 6.497377 3.634077 47 1 0 -2.259255 6.513444 3.636412 48 1 0 -1.368450 7.423871 2.405821 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.922309 0.000000 3 F 8.717427 5.423033 0.000000 4 O 4.641382 4.246343 4.794274 0.000000 5 N 5.444031 3.892379 5.611242 2.848130 0.000000 6 N 5.927719 5.193825 6.211651 3.089305 1.350393 7 N 7.630555 5.341980 5.674076 4.503485 2.192111 8 N 2.556170 5.270352 7.410442 2.765481 4.379392 9 N 9.349873 12.701484 13.154009 9.019396 10.173797 10 C 7.209811 5.856602 6.195763 4.069352 2.082660 11 C 6.598137 4.033529 5.268347 3.814061 1.346097 12 C 4.088449 3.016568 5.831956 2.422651 1.445700 13 C 4.036672 2.886881 4.882178 1.403391 2.499969 14 C 2.848277 3.008266 5.879264 2.439416 3.847988 15 C 3.715978 3.810018 5.598587 2.961013 5.058047 16 C 1.737810 4.232022 7.163095 2.934550 4.264953 17 C 1.714948 6.342575 9.528588 4.981529 5.922415 18 C 2.543481 6.357045 8.779956 4.077638 5.341396 19 C 8.189727 11.584495 12.253441 7.984469 9.173456 20 C 3.983259 7.641687 9.478470 4.755267 6.053144 21 C 4.700010 8.732645 10.835072 6.077795 7.046586 22 C 6.074502 9.958745 11.631953 6.965162 7.957457 23 C 6.765347 10.226372 11.213898 6.770571 8.005414 24 C 6.297212 9.317504 9.909045 5.613788 7.145459 25 C 4.981832 7.997568 8.971085 4.475627 6.121651 26 C 5.266553 2.375434 3.626658 2.358708 3.021610 27 C 6.424699 3.624940 2.348326 2.648797 3.667113 28 C 7.594729 4.078909 1.344125 4.034505 4.686436 29 C 7.841753 3.617567 2.352329 4.948075 5.160814 30 C 6.928440 2.343892 3.609727 4.798660 4.721753 31 C 5.608107 1.354903 4.068389 3.687030 3.689119 32 H 7.994293 6.931704 6.843305 4.793950 3.124786 33 H 6.784959 3.429435 5.072185 4.303354 2.136391 34 H 4.107356 4.782620 5.739359 0.977393 3.235255 35 H 2.844261 2.291431 6.230102 3.356929 4.116599 36 H 2.449199 7.253080 10.608338 6.045403 6.846038 37 H 4.424269 8.742980 11.364884 6.579662 7.295971 38 H 6.771312 10.820895 12.680487 7.986265 8.805333 39 H 7.122523 9.757387 9.747622 5.801838 7.473987 40 H 4.925767 7.377866 7.961511 3.627803 5.625374 41 H 6.561853 4.514052 2.590116 2.249197 3.779841 42 H 8.875266 4.505112 2.596590 5.992301 6.130326 43 H 7.369726 2.555279 4.509679 5.768241 5.451842 44 H 4.154743 2.315659 6.152689 3.361341 2.072819 45 H 3.493939 3.843437 6.773107 2.724634 2.043143 46 H 4.209975 4.652464 5.472923 2.626608 5.185003 47 H 3.464768 4.390637 6.573841 3.943764 5.962005 48 H 4.611183 3.469975 4.882251 3.361991 5.264102 6 7 8 9 10 6 N 0.000000 7 N 2.262876 0.000000 8 N 4.441571 6.435650 0.000000 9 N 9.183845 11.271773 7.633103 0.000000 10 C 1.321727 1.358182 5.736816 9.957023 0.000000 11 C 2.203814 1.321808 5.670645 11.346433 2.086681 12 C 2.433194 3.602927 3.376503 10.051513 3.472307 13 C 3.300471 4.419444 2.972269 10.015775 4.295618 14 C 4.609962 5.902241 2.478146 10.052635 5.731076 15 C 5.742540 6.941946 3.172656 10.365056 6.789776 16 C 4.708981 6.432062 1.304747 8.894476 5.982423 17 C 6.024097 8.037143 2.306654 7.760794 7.340251 18 C 5.238470 7.367699 1.378609 6.862937 6.544662 19 C 8.249262 10.395410 6.487260 1.163064 9.107410 20 C 5.628112 7.868424 2.462858 5.393499 6.850909 21 C 6.538057 8.792319 3.732575 4.832375 7.715857 22 C 7.264163 9.515895 4.877802 3.510128 8.333816 23 C 7.193535 9.404975 5.090139 2.592299 8.170801 24 C 6.373708 8.543767 4.252006 3.511433 7.354019 25 C 5.539887 7.737811 2.871013 4.834140 6.654069 26 C 4.033761 4.385129 4.429253 11.351386 4.667875 27 C 4.410501 4.499249 5.185513 11.517949 4.796492 28 C 5.498622 5.081120 6.535057 12.831772 5.648377 29 C 6.191080 5.538901 7.210539 13.923300 6.322356 30 C 5.929514 5.442144 6.691983 13.795936 6.224789 31 C 4.919704 4.885083 5.366957 12.576426 5.447211 32 H 2.100819 2.150900 6.355507 9.658653 1.081856 33 H 3.232641 2.148794 6.166628 12.291527 3.146614 34 H 3.247196 5.033965 1.916718 8.167364 4.388973 35 H 5.086244 6.135696 3.322264 10.948820 6.145619 36 H 6.893213 8.925605 3.350541 7.716920 8.192985 37 H 6.903107 9.111500 4.073287 5.635857 8.104766 38 H 8.093194 10.325051 5.836142 3.492077 9.130546 39 H 6.636642 8.693779 4.891986 3.494868 7.497348 40 H 5.132452 7.224712 2.524707 5.648323 6.224318 41 H 4.199324 4.564549 4.928017 10.709429 4.598694 42 H 7.139659 6.266660 8.283675 14.924775 7.149326 43 H 6.725916 6.112021 7.453353 14.709296 6.993323 44 H 3.260678 3.958121 4.089053 10.982963 4.117752 45 H 2.519285 4.186328 2.765972 9.227455 3.748315 46 H 5.644309 6.975025 2.990955 9.638839 6.676211 47 H 6.640194 7.930152 3.470090 10.544172 7.749319 48 H 6.089318 6.953957 4.179881 11.327727 6.994902 11 12 13 14 15 11 C 0.000000 12 C 2.524565 0.000000 13 C 3.388762 1.554224 0.000000 14 C 4.798774 2.544560 1.566221 0.000000 15 C 5.898190 3.919107 2.563772 1.534438 0.000000 16 C 5.452666 2.969490 2.522875 1.504267 2.481318 17 C 7.212941 4.789304 4.818572 3.915603 4.673140 18 C 6.675769 4.387635 4.271683 3.671105 4.347228 19 C 10.383868 8.973923 8.931723 8.921169 9.263586 20 C 7.392171 5.369034 5.284860 4.934025 5.478674 21 C 8.379515 6.411751 6.530170 6.146773 6.769548 22 C 9.260320 7.492320 7.597168 7.345129 7.885389 23 C 9.265062 7.684518 7.632053 7.544232 7.934379 24 C 8.381283 6.840527 6.600791 6.599560 6.872630 25 C 7.403695 5.641573 5.345193 5.237460 5.562327 26 C 3.317128 2.518119 1.524994 2.537912 2.998430 27 C 3.741876 3.586785 2.534301 3.622929 3.665010 28 C 4.408536 4.728596 3.809564 4.770507 4.656854 29 C 4.714795 5.088784 4.354173 5.125965 5.095358 30 C 4.378859 4.399515 3.851638 4.424461 4.636264 31 C 3.683395 3.113875 2.564738 3.127737 3.616363 32 H 3.131471 4.458967 5.220925 6.634595 7.640521 33 H 1.081069 2.860235 3.594269 4.874960 5.921368 34 H 4.394277 2.661275 1.923745 2.476278 3.072549 35 H 4.912051 2.737923 2.169051 1.093480 2.154571 36 H 8.130976 5.747374 5.877874 4.951785 5.672247 37 H 8.619814 6.563985 6.821781 6.313129 7.047505 38 H 10.096198 8.353196 8.558809 8.276124 8.864129 39 H 8.632711 7.298000 6.942250 7.075431 7.214480 40 H 6.856696 5.154873 4.629048 4.613513 4.790580 41 H 4.029721 3.826516 2.725395 3.862850 3.818090 42 H 5.547657 6.136989 5.438046 6.176698 6.058999 43 H 5.024641 5.080454 4.701003 5.099556 5.348803 44 H 2.722206 1.091211 2.189402 2.814671 4.226145 45 H 3.300998 1.091336 2.177555 2.731171 4.177299 46 H 6.082131 4.225620 2.786888 2.169895 1.092406 47 H 6.849155 4.711693 3.515118 2.171810 1.093040 48 H 5.881387 4.241644 2.830941 2.174930 1.092708 16 17 18 19 20 16 C 0.000000 17 C 2.433321 0.000000 18 C 2.229695 1.371871 0.000000 19 C 7.740755 6.611451 5.699879 0.000000 20 C 3.597256 2.535839 1.469537 4.230437 0.000000 21 C 4.722833 3.029002 2.502969 3.717951 1.403073 22 C 5.979350 4.406670 3.774514 2.452439 2.424829 23 C 6.327856 5.207201 4.270654 1.429236 2.801202 24 C 5.545033 4.944350 3.764555 2.452854 2.425106 25 C 4.161398 3.763889 2.486768 3.718974 1.402459 26 C 3.865337 6.248181 5.757879 10.295886 6.765829 27 C 4.872881 7.237980 6.553767 10.527723 7.370426 28 C 6.127709 8.531069 7.906743 11.862529 8.750319 29 C 6.579260 8.992340 8.555218 12.914392 9.549921 30 C 5.874879 8.222856 7.968385 12.735881 9.099138 31 C 4.533498 6.861070 6.616160 11.495569 7.771083 32 H 6.766654 7.938120 7.054425 8.902593 7.150105 33 H 5.732908 7.627689 7.224648 11.299221 8.088716 34 H 2.431061 4.181525 3.166408 7.104312 3.778836 35 H 2.119283 4.263773 4.332875 9.803784 5.702935 36 H 3.492116 1.080562 2.215685 6.607517 2.940390 37 H 4.829222 2.742003 2.729826 4.583340 2.163138 38 H 6.866915 5.070017 4.648529 2.674750 3.408171 39 H 6.187048 5.883378 4.634019 2.675892 3.408471 40 H 3.783199 4.034600 2.687247 4.593216 2.152228 41 H 4.889328 7.133892 6.273797 9.762183 6.903705 42 H 7.643480 10.059037 9.631592 13.931789 10.620129 43 H 6.520708 8.784629 8.671308 13.631086 9.876853 44 H 3.383725 5.143329 5.012082 9.889183 6.133638 45 H 2.554148 3.924898 3.538968 8.136064 4.485791 46 H 2.767144 4.797976 4.189083 8.574518 5.085193 47 H 2.690778 4.482560 4.395141 9.433944 5.581217 48 H 3.436310 5.707169 5.403770 10.242328 6.526815 21 22 23 24 25 21 C 0.000000 22 C 1.385203 0.000000 23 C 2.411816 1.402741 0.000000 24 C 2.790073 2.427805 1.401745 0.000000 25 C 2.415414 2.790015 2.411793 1.386223 0.000000 26 C 8.038720 9.080457 9.035662 7.927220 6.716364 27 C 8.702547 9.610733 9.366149 8.144267 7.059311 28 C 10.085842 10.994178 10.725082 9.481171 8.420623 29 C 10.849314 11.857326 11.714446 10.524963 9.383022 30 C 10.333167 11.441174 11.461185 10.366235 9.135289 31 C 8.979336 10.111186 10.192693 9.150214 7.887605 32 H 7.922834 8.373491 8.107632 7.346551 6.837439 33 H 9.103570 10.068853 10.130468 9.229308 8.171938 34 H 5.108975 6.003744 5.850933 4.734173 3.541312 35 H 6.804338 8.074435 8.403727 7.546528 6.171362 36 H 2.932343 4.252799 5.275536 5.288170 4.291234 37 H 1.085076 2.133078 3.389864 3.874911 3.403885 38 H 2.147335 1.084662 2.159171 3.410174 3.874649 39 H 3.874843 3.410468 2.158383 1.084778 2.148391 40 H 3.397309 3.874183 3.395171 2.143039 1.084191 41 H 8.253294 9.046863 8.671143 7.397516 6.413859 42 H 11.926518 12.923491 12.751658 11.541530 10.421491 43 H 11.064683 12.224891 12.327786 11.278515 10.014880 44 H 7.098111 8.256962 8.570620 7.793862 6.557321 45 H 5.426011 6.527685 6.827923 6.109289 4.918555 46 H 6.442096 7.429287 7.308237 6.150788 4.920440 47 H 6.779016 7.935141 8.090052 7.124720 5.812750 48 H 7.832578 8.935469 8.935623 7.822570 6.540390 26 27 28 29 30 26 C 0.000000 27 C 1.395911 0.000000 28 C 2.410304 1.386701 0.000000 29 C 2.829280 2.430473 1.386428 0.000000 30 C 2.445868 2.787276 2.383030 1.391386 0.000000 31 C 1.396728 2.380961 2.724299 2.396730 1.385629 32 H 5.638285 5.629422 6.454810 7.218824 7.226492 33 H 3.163238 3.683945 4.097667 4.094855 3.621589 34 H 3.196218 3.611383 4.996521 5.879397 5.636228 35 H 2.765113 4.043005 5.001112 5.058358 4.105298 36 H 7.302317 8.314190 9.602143 10.032832 9.218693 37 H 8.341812 9.146923 10.517392 11.167290 10.526692 38 H 10.058679 10.634547 12.020289 12.854104 12.391850 39 H 8.150248 8.182478 9.464977 10.601089 10.584236 40 H 5.897461 6.123887 7.462341 8.473561 8.317768 41 H 2.147496 1.082750 2.148322 3.405875 3.869937 42 H 3.913246 3.406977 2.148860 1.084163 2.164793 43 H 3.413056 3.871190 3.380956 2.164689 1.084449 44 H 2.742015 3.991976 4.931937 4.989360 4.054722 45 H 3.462761 4.491334 5.717433 6.141308 5.436166 46 H 3.324126 3.653948 4.733631 5.438515 5.221745 47 H 4.007964 4.727078 5.638553 5.959000 5.404780 48 H 2.666615 3.192121 3.927456 4.234302 3.845798 31 32 33 34 35 31 C 0.000000 32 H 6.485878 0.000000 33 H 3.118422 4.162490 0.000000 34 H 4.435592 5.020108 4.971536 0.000000 35 H 2.833863 7.123858 4.783823 3.479599 0.000000 36 H 7.858932 8.741191 8.550644 5.223978 5.207010 37 H 9.149369 8.377536 9.278951 5.637167 6.817713 38 H 11.045745 9.127351 10.908441 7.027147 8.943018 39 H 9.445595 7.402164 9.505394 5.022507 8.084621 40 H 7.129631 6.475845 7.585939 2.757313 5.630153 41 H 3.369531 5.288572 4.240779 3.171405 4.523045 42 H 3.390734 8.002090 4.862018 6.933425 6.065335 43 H 2.136356 8.015602 4.126201 6.557514 4.577489 44 H 2.809100 5.155181 2.682102 3.643057 2.561364 45 H 4.107631 4.597734 3.789302 2.556656 3.021121 46 H 4.247831 7.419807 6.259206 2.651604 3.062893 47 H 4.427762 8.597276 6.840038 3.881778 2.513499 48 H 3.064319 7.889436 5.745002 3.746692 2.475770 36 37 38 39 40 36 H 0.000000 37 H 2.312862 0.000000 38 H 4.712842 2.457188 0.000000 39 H 6.302141 4.959648 4.305822 0.000000 40 H 4.763133 4.300683 4.958827 2.472909 0.000000 41 H 8.210928 8.808444 10.092389 7.334069 5.433690 42 H 11.095616 12.250399 13.925613 11.576168 9.491736 43 H 9.731317 11.175119 13.144404 11.548649 9.238895 44 H 6.034504 7.109551 9.064480 8.308913 6.115115 45 H 4.830499 5.527236 7.346040 6.681078 4.607088 46 H 5.808965 6.878074 8.454568 6.377231 4.041252 47 H 5.372685 6.965341 8.864405 7.543125 5.155861 48 H 6.703278 8.112589 9.924791 8.087703 5.702735 41 42 43 44 45 41 H 0.000000 42 H 4.291290 0.000000 43 H 4.953930 2.522942 0.000000 44 H 4.477063 5.989585 4.533650 0.000000 45 H 4.567108 7.200579 6.087150 1.772235 0.000000 46 H 3.494828 6.393027 6.056471 4.767275 4.408127 47 H 4.896582 6.872471 5.984039 4.909722 4.823197 48 H 3.556776 5.130748 4.542091 4.415797 4.737552 46 47 48 46 H 0.000000 47 H 1.775401 0.000000 48 H 1.774650 1.771091 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2295883 0.0722157 0.0655256 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2351721399 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-53453.chk" B after Tr= -0.000015 -0.000007 0.000011 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40649283. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2942. Iteration 1 A*A^-1 deviation from orthogonality is 2.64D-15 for 2605 2532. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 2942. Iteration 1 A^-1*A deviation from orthogonality is 2.41D-15 for 1330 708. Error on total polarization charges = 0.00935 SCF Done: E(RAPF) = -1794.20712089 A.U. after 4 cycles NFock= 4 Conv=0.26D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000165 0.000000293 -0.000000081 2 9 0.000000315 0.000000769 0.000000516 3 9 0.000000019 0.000000691 0.000000045 4 8 -0.000000003 -0.000000013 0.000000007 5 7 0.000000280 0.000000063 0.000000407 6 7 0.000000464 -0.000000368 0.000000278 7 7 0.000000572 -0.000000165 0.000000728 8 7 -0.000000309 0.000000035 -0.000000201 9 7 -0.000000503 -0.000001621 -0.000000917 10 6 0.000000504 -0.000000381 0.000000598 11 6 0.000000527 -0.000000040 0.000000658 12 6 0.000000152 0.000000000 0.000000383 13 6 0.000000016 0.000000424 -0.000000002 14 6 -0.000000053 0.000000535 0.000000015 15 6 -0.000000182 0.000000571 -0.000000215 16 6 0.000000218 0.000000077 -0.000000045 17 6 -0.000000132 -0.000000117 -0.000000098 18 6 -0.000000120 -0.000000271 -0.000000334 19 6 -0.000000242 -0.000001505 -0.000000616 20 6 -0.000000203 -0.000000576 -0.000000260 21 6 -0.000000205 -0.000000722 -0.000000407 22 6 -0.000000218 -0.000001053 -0.000000508 23 6 -0.000000426 -0.000001074 -0.000000658 24 6 -0.000000370 -0.000000905 -0.000000679 25 6 -0.000000272 -0.000000667 -0.000000505 26 6 0.000000042 0.000000542 0.000000180 27 6 -0.000000060 0.000000558 0.000000145 28 6 0.000000055 0.000000646 0.000000373 29 6 0.000000140 0.000001002 0.000000257 30 6 0.000000194 0.000001015 0.000000411 31 6 0.000000259 0.000000670 0.000000597 32 1 0.000000482 -0.000000612 0.000000497 33 1 0.000000515 0.000000276 0.000000694 34 1 -0.000000069 -0.000000054 -0.000000100 35 1 -0.000000009 0.000000591 0.000000118 36 1 -0.000000075 -0.000000201 -0.000000147 37 1 -0.000000120 -0.000000679 -0.000000283 38 1 -0.000000211 -0.000001207 -0.000000487 39 1 -0.000000421 -0.000000988 -0.000000708 40 1 -0.000000348 -0.000000455 -0.000000492 41 1 -0.000000066 0.000000343 -0.000000070 42 1 0.000000155 0.000001143 0.000000378 43 1 0.000000257 0.000001198 0.000000574 44 1 0.000000339 0.000000328 0.000000412 45 1 0.000000241 -0.000000046 0.000000304 46 1 -0.000000377 0.000000452 -0.000000354 47 1 -0.000000357 0.000000699 -0.000000279 48 1 -0.000000234 0.000000799 -0.000000130 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001621 RMS 0.000000500 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000284 RMS 0.000000049 Search for a local minimum. Step number 138 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 138 DE= -1.09D-11 DEPred=-1.03D-11 R= 1.06D+00 Trust test= 1.06D+00 RLast= 6.68D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 -1 -1 0 -1 0 0 -1 0 -1 ITU= -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 ITU= 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 0 -1 ITU= -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 -1 0 0 0 -1 -1 0 -1 ITU= 0 -1 0 -1 -1 0 0 0 -1 -1 0 0 0 -1 0 -1 0 -1 0 -1 Eigenvalues --- 0.00222 0.00286 0.00302 0.00402 0.00504 Eigenvalues --- 0.00813 0.00948 0.01268 0.01473 0.01637 Eigenvalues --- 0.01795 0.01929 0.02049 0.02068 0.02079 Eigenvalues --- 0.02129 0.02143 0.02154 0.02175 0.02186 Eigenvalues --- 0.02195 0.02202 0.02213 0.02229 0.02234 Eigenvalues --- 0.02255 0.02268 0.02290 0.02305 0.02413 Eigenvalues --- 0.02476 0.02502 0.03123 0.04586 0.04694 Eigenvalues --- 0.04884 0.05088 0.05497 0.05563 0.05582 Eigenvalues --- 0.05801 0.06104 0.06284 0.06627 0.07318 Eigenvalues --- 0.07400 0.08459 0.08638 0.09900 0.12600 Eigenvalues --- 0.15078 0.15507 0.15784 0.15944 0.15959 Eigenvalues --- 0.15994 0.16001 0.16002 0.16011 0.16021 Eigenvalues --- 0.16026 0.16121 0.16191 0.16967 0.18637 Eigenvalues --- 0.19119 0.19349 0.20690 0.21998 0.22062 Eigenvalues --- 0.22355 0.22818 0.23015 0.23409 0.23760 Eigenvalues --- 0.23982 0.24477 0.24678 0.24852 0.24981 Eigenvalues --- 0.25087 0.25173 0.25808 0.26404 0.26583 Eigenvalues --- 0.27226 0.28521 0.29405 0.30088 0.31096 Eigenvalues --- 0.32188 0.33623 0.34445 0.34502 0.34532 Eigenvalues --- 0.34671 0.34741 0.34816 0.34997 0.35354 Eigenvalues --- 0.35415 0.35439 0.35466 0.35496 0.35577 Eigenvalues --- 0.35686 0.35982 0.36126 0.36543 0.37110 Eigenvalues --- 0.39627 0.40892 0.41299 0.42137 0.42340 Eigenvalues --- 0.42872 0.44216 0.45320 0.45568 0.46570 Eigenvalues --- 0.46785 0.46879 0.47225 0.47366 0.47549 Eigenvalues --- 0.47935 0.48504 0.49181 0.51298 0.51475 Eigenvalues --- 0.52637 0.53756 0.54057 0.56218 0.59269 Eigenvalues --- 0.65091 0.67583 1.26679 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 138 137 136 135 134 133 132 131 130 129 RFO step: Lambda=-3.04997427D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.21648121D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001838 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28399 0.00000 0.00000 0.00000 0.00000 3.28399 R2 3.24078 0.00000 0.00000 0.00000 0.00000 3.24078 R3 2.56039 -0.00000 0.00000 -0.00000 -0.00000 2.56039 R4 2.54003 0.00000 0.00000 0.00000 0.00000 2.54003 R5 2.65202 0.00000 0.00000 0.00000 0.00000 2.65202 R6 1.84701 0.00000 0.00000 0.00000 0.00000 1.84701 R7 2.55187 0.00000 0.00000 0.00000 0.00000 2.55187 R8 2.54376 -0.00000 0.00000 -0.00000 -0.00000 2.54375 R9 2.73198 0.00000 0.00000 0.00000 0.00000 2.73198 R10 2.49770 -0.00000 0.00000 -0.00000 -0.00000 2.49770 R11 2.56659 -0.00000 0.00000 0.00000 0.00000 2.56659 R12 2.49785 0.00000 0.00000 0.00000 0.00000 2.49785 R13 2.46561 -0.00000 0.00000 -0.00000 -0.00000 2.46561 R14 2.60519 -0.00000 0.00000 -0.00000 -0.00000 2.60519 R15 2.19787 -0.00000 0.00000 -0.00000 -0.00000 2.19787 R16 2.04441 -0.00000 0.00000 -0.00000 -0.00000 2.04441 R17 2.04293 0.00000 0.00000 0.00000 0.00000 2.04293 R18 2.93706 -0.00000 0.00000 -0.00000 -0.00000 2.93706 R19 2.06209 0.00000 0.00000 0.00000 0.00000 2.06209 R20 2.06233 0.00000 0.00000 0.00000 0.00000 2.06233 R21 2.95973 -0.00000 0.00000 0.00000 0.00000 2.95973 R22 2.88182 -0.00000 0.00000 -0.00000 -0.00000 2.88182 R23 2.89967 -0.00000 0.00000 -0.00000 -0.00000 2.89967 R24 2.84265 -0.00000 0.00000 -0.00000 -0.00000 2.84265 R25 2.06638 0.00000 0.00000 0.00000 0.00000 2.06638 R26 2.06435 -0.00000 0.00000 -0.00000 -0.00000 2.06435 R27 2.06555 0.00000 0.00000 0.00000 0.00000 2.06555 R28 2.06492 -0.00000 0.00000 -0.00000 -0.00000 2.06492 R29 2.59246 0.00000 0.00000 -0.00000 -0.00000 2.59246 R30 2.04197 0.00000 0.00000 0.00000 0.00000 2.04197 R31 2.77702 0.00000 0.00000 0.00000 0.00000 2.77702 R32 2.70086 0.00000 0.00000 0.00000 0.00000 2.70086 R33 2.65142 -0.00000 0.00000 -0.00000 -0.00000 2.65142 R34 2.65026 0.00000 0.00000 0.00000 0.00000 2.65026 R35 2.61765 0.00000 0.00000 0.00000 0.00000 2.61765 R36 2.05050 0.00000 0.00000 0.00000 0.00000 2.05050 R37 2.65080 0.00000 0.00000 -0.00000 -0.00000 2.65080 R38 2.04971 0.00000 0.00000 0.00000 0.00000 2.04971 R39 2.64891 0.00000 0.00000 0.00000 0.00000 2.64891 R40 2.61958 -0.00000 0.00000 -0.00000 -0.00000 2.61958 R41 2.04993 0.00000 0.00000 0.00000 0.00000 2.04993 R42 2.04882 -0.00000 0.00000 0.00000 0.00000 2.04882 R43 2.63789 -0.00000 0.00000 -0.00000 -0.00000 2.63789 R44 2.63943 -0.00000 0.00000 -0.00000 -0.00000 2.63943 R45 2.62049 -0.00000 0.00000 -0.00000 -0.00000 2.62049 R46 2.04610 -0.00000 0.00000 -0.00000 -0.00000 2.04610 R47 2.61997 0.00000 0.00000 0.00000 0.00000 2.61997 R48 2.62934 0.00000 0.00000 0.00000 0.00000 2.62934 R49 2.04877 0.00000 0.00000 0.00000 0.00000 2.04877 R50 2.61846 0.00000 0.00000 0.00000 0.00000 2.61846 R51 2.04931 0.00000 0.00000 0.00000 0.00000 2.04931 A1 1.56409 -0.00000 0.00000 -0.00000 -0.00000 1.56409 A2 1.85758 0.00000 0.00000 0.00000 0.00000 1.85758 A3 1.91338 -0.00000 0.00000 -0.00000 -0.00000 1.91338 A4 2.11061 0.00000 0.00000 0.00000 0.00000 2.11061 A5 2.25878 0.00000 0.00000 0.00000 0.00000 2.25878 A6 1.78733 0.00000 0.00000 0.00000 0.00000 1.78733 A7 1.78476 0.00000 0.00000 -0.00000 -0.00000 1.78476 A8 1.96107 0.00000 0.00000 0.00000 0.00000 1.96107 A9 2.01072 -0.00000 0.00000 -0.00000 -0.00000 2.01072 A10 2.12132 0.00000 0.00000 0.00000 0.00000 2.12132 A11 2.15113 0.00000 0.00000 -0.00000 -0.00000 2.15113 A12 1.92858 0.00000 0.00000 0.00000 0.00000 1.92858 A13 2.14607 -0.00000 0.00000 -0.00000 -0.00000 2.14607 A14 2.20848 -0.00000 0.00000 -0.00000 -0.00000 2.20848 A15 1.96939 0.00000 0.00000 0.00000 0.00000 1.96939 A16 1.89858 -0.00000 0.00000 -0.00000 -0.00000 1.89858 A17 1.85784 -0.00000 0.00000 0.00000 0.00000 1.85784 A18 1.92835 -0.00000 0.00000 -0.00000 -0.00000 1.92835 A19 1.91199 -0.00000 0.00000 0.00000 0.00000 1.91199 A20 1.89515 0.00000 0.00000 0.00000 0.00000 1.89515 A21 1.91794 0.00000 0.00000 0.00000 0.00000 1.91794 A22 1.92584 0.00000 0.00000 -0.00000 -0.00000 1.92584 A23 1.87165 0.00000 0.00000 0.00000 0.00000 1.87165 A24 1.90699 -0.00000 0.00000 -0.00000 -0.00000 1.90699 A25 1.91502 -0.00000 0.00000 -0.00000 -0.00000 1.91502 A26 1.92623 0.00000 0.00000 -0.00000 -0.00000 1.92623 A27 1.94689 0.00000 0.00000 0.00000 0.00000 1.94689 A28 1.92833 -0.00000 0.00000 -0.00000 -0.00000 1.92833 A29 1.88421 -0.00000 0.00000 0.00000 0.00000 1.88421 A30 1.91082 -0.00000 0.00000 0.00000 0.00000 1.91082 A31 1.90224 -0.00000 0.00000 -0.00000 -0.00000 1.90224 A32 1.89015 0.00000 0.00000 0.00000 0.00000 1.89015 A33 1.92431 0.00000 0.00000 0.00000 0.00000 1.92431 A34 1.92629 -0.00000 0.00000 -0.00000 -0.00000 1.92629 A35 1.93096 -0.00000 0.00000 -0.00000 -0.00000 1.93096 A36 1.89643 0.00000 0.00000 0.00000 0.00000 1.89643 A37 1.89567 0.00000 0.00000 0.00000 0.00000 1.89567 A38 1.88930 0.00000 0.00000 0.00000 0.00000 1.88930 A39 1.98177 0.00000 0.00000 0.00000 0.00000 1.98177 A40 2.14274 -0.00000 0.00000 -0.00000 -0.00000 2.14274 A41 2.15838 0.00000 0.00000 0.00000 0.00000 2.15838 A42 1.92822 -0.00000 0.00000 -0.00000 -0.00000 1.92822 A43 2.10590 0.00000 0.00000 0.00000 0.00000 2.10590 A44 2.24879 -0.00000 0.00000 -0.00000 -0.00000 2.24879 A45 1.98955 -0.00000 0.00000 0.00000 0.00000 1.98955 A46 2.08860 0.00000 0.00000 0.00000 0.00000 2.08860 A47 2.20493 -0.00000 0.00000 -0.00000 -0.00000 2.20493 A48 2.11548 0.00000 0.00000 -0.00000 -0.00000 2.11548 A49 2.09345 -0.00000 0.00000 -0.00000 -0.00000 2.09345 A50 2.07426 0.00000 0.00000 0.00000 0.00000 2.07426 A51 2.10897 -0.00000 0.00000 -0.00000 -0.00000 2.10897 A52 2.09847 -0.00000 0.00000 -0.00000 -0.00000 2.09847 A53 2.07560 0.00000 0.00000 0.00000 0.00000 2.07560 A54 2.09063 0.00000 0.00000 -0.00000 -0.00000 2.09063 A55 2.09951 0.00000 0.00000 0.00000 0.00000 2.09951 A56 2.09301 -0.00000 0.00000 -0.00000 -0.00000 2.09301 A57 2.09417 -0.00000 0.00000 -0.00000 -0.00000 2.09417 A58 2.09597 0.00000 0.00000 -0.00000 -0.00000 2.09597 A59 2.09304 -0.00000 0.00000 0.00000 0.00000 2.09304 A60 2.09057 -0.00000 0.00000 -0.00000 -0.00000 2.09057 A61 2.09303 -0.00000 0.00000 -0.00000 -0.00000 2.09303 A62 2.09958 0.00000 0.00000 0.00000 0.00000 2.09958 A63 2.10886 -0.00000 0.00000 -0.00000 -0.00000 2.10886 A64 2.08274 -0.00000 0.00000 -0.00000 -0.00000 2.08274 A65 2.09156 0.00000 0.00000 0.00000 0.00000 2.09156 A66 2.09976 0.00000 0.00000 0.00000 0.00000 2.09976 A67 2.14152 -0.00000 0.00000 -0.00000 -0.00000 2.14152 A68 2.04182 0.00000 0.00000 0.00000 0.00000 2.04182 A69 2.09510 -0.00000 0.00000 -0.00000 -0.00000 2.09510 A70 2.08655 0.00000 0.00000 0.00000 0.00000 2.08655 A71 2.10154 -0.00000 0.00000 -0.00000 -0.00000 2.10154 A72 2.07013 0.00000 0.00000 0.00000 0.00000 2.07013 A73 2.07623 -0.00000 0.00000 -0.00000 -0.00000 2.07623 A74 2.13682 0.00000 0.00000 0.00000 0.00000 2.13682 A75 2.06226 -0.00000 0.00000 -0.00000 -0.00000 2.06226 A76 2.10090 0.00000 0.00000 0.00000 0.00000 2.10090 A77 2.12003 0.00000 0.00000 0.00000 0.00000 2.12003 A78 2.08259 -0.00000 0.00000 -0.00000 -0.00000 2.08259 A79 2.11945 0.00000 0.00000 0.00000 0.00000 2.11945 A80 2.08114 0.00000 0.00000 -0.00000 -0.00000 2.08114 A81 2.08334 -0.00000 0.00000 -0.00000 -0.00000 2.08334 A82 2.05206 0.00000 0.00000 0.00000 0.00000 2.05206 A83 2.14778 0.00000 0.00000 0.00000 0.00000 2.14778 A84 3.14103 0.00000 0.00000 0.00000 0.00000 3.14103 A85 3.14245 0.00000 0.00000 0.00000 0.00000 3.14245 D1 0.00082 0.00000 0.00000 0.00000 0.00000 0.00082 D2 3.11686 0.00000 0.00000 0.00000 0.00000 3.11686 D3 0.00676 -0.00000 0.00000 -0.00000 -0.00000 0.00676 D4 -3.11186 -0.00000 0.00000 0.00000 0.00000 -3.11186 D5 1.27052 -0.00000 0.00000 0.00000 0.00000 1.27052 D6 -0.83348 0.00000 0.00000 0.00000 0.00000 -0.83348 D7 -2.93207 -0.00000 0.00000 0.00000 0.00000 -2.93207 D8 0.00186 0.00000 0.00000 0.00000 0.00000 0.00187 D9 3.11518 0.00000 0.00000 0.00000 0.00000 3.11518 D10 -0.00285 -0.00000 0.00000 -0.00000 -0.00000 -0.00285 D11 -3.13384 -0.00000 0.00000 -0.00000 -0.00000 -3.13384 D12 -3.11304 -0.00000 0.00000 -0.00000 -0.00000 -3.11304 D13 0.03915 -0.00000 0.00000 -0.00000 -0.00000 0.03915 D14 -1.56342 -0.00000 0.00000 0.00000 0.00000 -1.56341 D15 2.57340 0.00000 0.00000 0.00000 0.00000 2.57340 D16 0.53431 0.00000 0.00000 0.00000 0.00000 0.53431 D17 1.54369 -0.00000 0.00000 0.00000 0.00000 1.54370 D18 -0.60268 0.00000 0.00000 0.00001 0.00001 -0.60267 D19 -2.64177 0.00000 0.00000 0.00001 0.00001 -2.64176 D20 -0.00034 -0.00000 0.00000 -0.00000 -0.00000 -0.00034 D21 3.13368 -0.00000 0.00000 -0.00000 -0.00000 3.13367 D22 -0.00129 0.00000 0.00000 0.00000 0.00000 -0.00129 D23 -3.13516 -0.00000 0.00000 0.00000 0.00000 -3.13516 D24 0.00243 0.00000 0.00000 0.00000 0.00000 0.00243 D25 3.13295 -0.00000 0.00000 -0.00000 -0.00000 3.13295 D26 -0.00822 -0.00000 0.00000 0.00000 0.00000 -0.00822 D27 -3.12400 -0.00000 0.00000 -0.00000 -0.00000 -3.12400 D28 0.01375 -0.00000 0.00000 -0.00000 -0.00000 0.01375 D29 3.14111 -0.00000 0.00000 -0.00000 -0.00000 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0.00000 3.14057 D85 0.00632 -0.00000 0.00000 0.00000 0.00000 0.00632 D86 3.13841 -0.00000 0.00000 -0.00000 -0.00000 3.13841 D87 -3.11651 0.00000 0.00000 0.00000 0.00000 -3.11651 D88 0.01558 0.00000 0.00000 0.00000 0.00000 0.01558 D89 3.13927 0.00000 0.00000 0.00000 0.00000 3.13927 D90 0.00104 0.00000 0.00000 0.00000 0.00000 0.00104 D91 0.00714 0.00000 0.00000 0.00000 0.00000 0.00714 D92 -3.13109 0.00000 0.00000 0.00000 0.00000 -3.13109 D93 3.14085 0.00000 0.00000 -0.00000 -0.00000 3.14085 D94 0.00279 0.00000 0.00000 0.00000 0.00000 0.00279 D95 -0.00411 0.00000 0.00000 -0.00000 -0.00000 -0.00411 D96 3.14101 0.00000 0.00000 -0.00000 -0.00000 3.14101 D97 -0.00013 -0.00000 0.00000 -0.00000 -0.00000 -0.00013 D98 -3.13335 0.00000 0.00000 -0.00000 -0.00000 -3.13335 D99 3.13792 -0.00000 0.00000 -0.00000 -0.00000 3.13792 D100 0.00470 0.00000 0.00000 -0.00000 -0.00000 0.00470 D101 -3.12829 -0.00000 0.00000 -0.00000 -0.00000 -3.12829 D102 0.01275 0.00000 0.00000 -0.00000 -0.00000 0.01275 D103 0.00008 -0.00000 0.00000 -0.00000 -0.00000 0.00008 D104 3.14111 -0.00000 0.00000 -0.00000 -0.00000 3.14111 D105 -0.01083 0.00000 0.00000 0.00000 0.00000 -0.01083 D106 3.12856 0.00000 0.00000 0.00000 0.00000 3.12856 D107 -3.13886 0.00000 0.00000 0.00000 0.00000 -3.13885 D108 0.00054 0.00000 0.00000 0.00000 0.00000 0.00054 D109 3.14109 0.00000 0.00000 0.00000 0.00000 3.14109 D110 -0.00063 0.00000 0.00000 0.00000 0.00000 -0.00063 D111 0.00006 -0.00000 0.00000 -0.00000 -0.00000 0.00006 D112 3.14153 -0.00000 0.00000 -0.00000 -0.00000 3.14153 D113 -3.14116 0.00000 0.00000 0.00000 0.00000 -3.14116 D114 0.00016 0.00000 0.00000 0.00000 0.00000 0.00016 D115 0.00055 0.00000 0.00000 0.00000 0.00000 0.00055 D116 -3.14131 0.00000 0.00000 0.00000 0.00000 -3.14131 D117 0.00006 -0.00000 0.00000 -0.00000 -0.00000 0.00006 D118 -3.14080 -0.00000 0.00000 -0.00000 -0.00000 -3.14080 D119 -3.14126 -0.00000 0.00000 -0.00000 -0.00000 -3.14126 D120 0.00106 -0.00000 0.00000 -0.00000 -0.00000 0.00106 D121 3.13882 -0.00000 0.00000 -0.00000 -0.00000 3.13882 D122 -0.00061 -0.00000 0.00000 -0.00000 -0.00000 -0.00061 D123 -0.00349 -0.00000 0.00000 -0.00000 -0.00000 -0.00349 D124 3.14026 -0.00000 0.00000 -0.00000 -0.00000 3.14026 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=-7.513489D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965002 7.977808 6.696178 2 9 0 -2.000555 10.814031 2.790447 3 9 0 2.384592 9.355879 -0.047434 4 8 0 1.084289 8.430110 4.473324 5 7 0 1.112231 11.209733 5.093615 6 7 0 2.117107 10.937280 5.953589 7 7 0 2.694594 12.634678 4.573025 8 7 0 -0.488042 7.380428 6.491698 9 7 0 3.764719 4.202459 11.976112 10 6 0 3.038849 11.816505 5.601005 11 6 0 1.474415 12.219250 4.280180 12 6 0 -0.110570 10.438700 5.111382 13 6 0 -0.053997 9.196426 4.179092 14 6 0 -1.351649 8.342115 4.377330 15 6 0 -1.365900 7.116376 3.454368 16 6 0 -1.473549 7.894170 5.808170 17 6 0 -2.183208 7.277923 8.052647 18 6 0 -0.863213 7.031637 7.771602 19 6 0 2.980865 4.684898 11.265098 20 6 0 0.124512 6.436284 8.682369 21 6 0 -0.109835 6.366578 10.063975 22 6 0 0.820467 5.791115 10.913781 23 6 0 2.016710 5.277017 10.391876 24 6 0 2.266420 5.348572 9.014409 25 6 0 1.326439 5.923420 8.173220 26 6 0 0.067775 9.647529 2.727444 27 6 0 1.184458 9.289985 1.969983 28 6 0 1.297012 9.716450 0.655298 29 6 0 0.330564 10.498859 0.042113 30 6 0 -0.788113 10.862853 0.785097 31 6 0 -0.898400 10.436317 2.098821 32 1 0 3.991809 11.872397 6.110078 33 1 0 0.826376 12.616676 3.511539 34 1 0 0.907648 7.989447 5.327673 35 1 0 -2.211410 8.975226 4.141364 36 1 0 -2.733401 7.070027 8.959113 37 1 0 -1.019821 6.780984 10.485380 38 1 0 0.631579 5.744540 11.980854 39 1 0 3.191752 4.951493 8.610884 40 1 0 1.515250 5.972330 7.106717 41 1 0 1.959309 8.679504 2.416375 42 1 0 0.452550 10.813419 -0.988217 43 1 0 -1.576572 11.472908 0.358252 44 1 0 -0.940312 11.089423 4.830616 45 1 0 -0.256500 10.114575 6.143206 46 1 0 -0.483918 6.497374 3.634078 47 1 0 -2.259246 6.513438 3.636407 48 1 0 -1.368438 7.423866 2.405819 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.922301 0.000000 3 F 8.717427 5.423033 0.000000 4 O 4.641380 4.246342 4.794276 0.000000 5 N 5.444022 3.892377 5.611244 2.848131 0.000000 6 N 5.927710 5.193823 6.211654 3.089304 1.350393 7 N 7.630546 5.341981 5.674087 4.503489 2.192111 8 N 2.556170 5.270349 7.410444 2.765482 4.379394 9 N 9.349873 12.701485 13.154016 9.019400 10.173807 10 C 7.209801 5.856602 6.195772 4.069354 2.082660 11 C 6.598128 4.033529 5.268354 3.814064 1.346097 12 C 4.088442 3.016563 5.831956 2.422652 1.445700 13 C 4.036670 2.886879 4.882178 1.403391 2.499969 14 C 2.848277 3.008263 5.879264 2.439416 3.847987 15 C 3.715982 3.810017 5.598587 2.961013 5.058048 16 C 1.737811 4.232018 7.163096 2.934549 4.264951 17 C 1.714949 6.342568 9.528589 4.981528 5.922408 18 C 2.543481 6.357040 8.779958 4.077638 5.341394 19 C 8.189726 11.584495 12.253447 7.984473 9.173465 20 C 3.983259 7.641683 9.478473 4.755268 6.053145 21 C 4.700011 8.732633 10.835067 6.077785 7.046565 22 C 6.074502 9.958735 11.631950 6.965155 7.957442 23 C 6.765347 10.226371 11.213904 6.770573 8.005421 24 C 6.297210 9.317511 9.909060 5.613801 7.145487 25 C 4.981830 7.997575 8.971099 4.475641 6.121680 26 C 5.266550 2.375434 3.626658 2.358709 3.021611 27 C 6.424697 3.624939 2.348326 2.648798 3.667114 28 C 7.594727 4.078909 1.344125 4.034507 4.686438 29 C 7.841750 3.617567 2.352329 4.948076 5.160816 30 C 6.928435 2.343892 3.609727 4.798661 4.721754 31 C 5.608101 1.354903 4.068389 3.687029 3.689119 32 H 7.994283 6.931704 6.843315 4.793953 3.124786 33 H 6.784952 3.429438 5.072191 4.303358 2.136391 34 H 4.107355 4.782618 5.739362 0.977393 3.235256 35 H 2.844260 2.291428 6.230101 3.356930 4.116600 36 H 2.449200 7.253073 10.608339 6.045402 6.846030 37 H 4.424271 8.742957 11.364871 6.579644 7.295930 38 H 6.771314 10.820880 12.680478 7.986253 8.805307 39 H 7.122521 9.757402 9.747646 5.801860 7.474033 40 H 4.925763 7.377882 7.961535 3.627833 5.625424 41 H 6.561855 4.514052 2.590116 2.249200 3.779844 42 H 8.875262 4.505112 2.596590 5.992303 6.130329 43 H 7.369719 2.555279 4.509679 5.768242 5.451842 44 H 4.154737 2.315652 6.152685 3.361341 2.072819 45 H 3.493929 3.843430 6.773109 2.724636 2.043143 46 H 4.209978 4.652465 5.472927 2.626609 5.185004 47 H 3.464775 4.390634 6.573841 3.943765 5.962005 48 H 4.611187 3.469976 4.882249 3.361989 5.264101 6 7 8 9 10 6 N 0.000000 7 N 2.262875 0.000000 8 N 4.441572 6.435652 0.000000 9 N 9.183857 11.271787 7.633104 0.000000 10 C 1.321727 1.358182 5.736818 9.957037 0.000000 11 C 2.203814 1.321808 5.670648 11.346445 2.086681 12 C 2.433195 3.602927 3.376505 10.051522 3.472307 13 C 3.300470 4.419447 2.972270 10.015779 4.295619 14 C 4.609961 5.902243 2.478146 10.052635 5.731077 15 C 5.742539 6.941950 3.172654 10.365052 6.789778 16 C 4.708978 6.432061 1.304747 8.894475 5.982422 17 C 6.024088 8.037135 2.306655 7.760792 7.340242 18 C 5.238466 7.367696 1.378609 6.862937 6.544658 19 C 8.249272 10.395421 6.487260 1.163064 9.107422 20 C 5.628112 7.868425 2.462858 5.393499 6.850909 21 C 6.538032 8.792293 3.732573 4.832375 7.715829 22 C 7.264145 9.515875 4.877800 3.510128 8.333795 23 C 7.193542 9.404983 5.090139 2.592299 8.170809 24 C 6.373741 8.543802 4.252008 3.511433 7.354055 25 C 5.539920 7.737844 2.871016 4.834140 6.654104 26 C 4.033761 4.385134 4.429253 11.351390 4.667878 27 C 4.410502 4.499257 5.185515 11.517955 4.796497 28 C 5.498625 5.081130 6.535058 12.831778 5.648384 29 C 6.191082 5.538910 7.210539 13.923305 6.322363 30 C 5.929515 5.442151 6.691982 13.795940 6.224794 31 C 4.919703 4.885087 5.366956 12.576428 5.447214 32 H 2.100819 2.150900 6.355508 9.658669 1.081856 33 H 3.232641 2.148794 6.166631 12.291539 3.146614 34 H 3.247196 5.033968 1.916719 8.167367 4.388975 35 H 5.086243 6.135698 3.322265 10.948822 6.145619 36 H 6.893203 8.925594 3.350540 7.716916 8.192973 37 H 6.903061 9.111452 4.073281 5.635858 8.104715 38 H 8.093162 10.325016 5.836139 3.492077 9.130509 39 H 6.636696 8.693837 4.891989 3.494868 7.497409 40 H 5.132511 7.224771 2.524712 5.648324 6.224380 41 H 4.199326 4.564557 4.928021 10.709436 4.598701 42 H 7.139661 6.266671 8.283675 14.924781 7.149333 43 H 6.725916 6.112027 7.453351 14.709299 6.993327 44 H 3.260679 3.958119 4.089057 10.982974 4.117751 45 H 2.519287 4.186327 2.765975 9.227466 3.748316 46 H 5.644309 6.975031 2.990951 9.638832 6.676215 47 H 6.640193 7.930155 3.470089 10.544167 7.749321 48 H 6.089316 6.953961 4.179879 11.327721 6.994903 11 12 13 14 15 11 C 0.000000 12 C 2.524565 0.000000 13 C 3.388764 1.554223 0.000000 14 C 4.798776 2.544559 1.566221 0.000000 15 C 5.898193 3.919106 2.563772 1.534438 0.000000 16 C 5.452665 2.969489 2.522874 1.504266 2.481318 17 C 7.212934 4.789299 4.818570 3.915603 4.673142 18 C 6.675767 4.387633 4.271682 3.671104 4.347228 19 C 10.383878 8.973931 8.931727 8.921169 9.263582 20 C 7.392172 5.369036 5.284861 4.934025 5.478672 21 C 8.379493 6.411736 6.530161 6.146770 6.769550 22 C 9.260304 7.492310 7.597161 7.345126 7.885389 23 C 9.265069 7.684524 7.632056 7.544231 7.934375 24 C 8.381313 6.840549 6.600803 6.599562 6.872622 25 C 7.403724 5.641596 5.345206 5.237463 5.562320 26 C 3.317133 2.518118 1.524993 2.537911 2.998430 27 C 3.741882 3.586785 2.534302 3.622929 3.665010 28 C 4.408543 4.728596 3.809564 4.770506 4.656853 29 C 4.714801 5.088782 4.354173 5.125963 5.095358 30 C 4.378864 4.399513 3.851637 4.424459 4.636264 31 C 3.683398 3.113873 2.564737 3.127734 3.616362 32 H 3.131471 4.458968 5.220926 6.634595 7.640523 33 H 1.081069 2.860235 3.594273 4.874963 5.921372 34 H 4.394280 2.661276 1.923746 2.476278 3.072548 35 H 4.912053 2.737923 2.169051 1.093480 2.154570 36 H 8.130967 5.747368 5.877872 4.951786 5.672251 37 H 8.619772 6.563954 6.821763 6.313123 7.047510 38 H 10.096169 8.353178 8.558798 8.276120 8.864131 39 H 8.632760 7.298033 6.942271 7.075435 7.214470 40 H 6.856747 5.154912 4.629073 4.613518 4.790566 41 H 4.029726 3.826517 2.725396 3.862852 3.818091 42 H 5.547664 6.136988 5.438046 6.176696 6.058998 43 H 5.024645 5.080451 4.701002 5.099553 5.348802 44 H 2.722204 1.091211 2.189401 2.814671 4.226144 45 H 3.300998 1.091336 2.177555 2.731169 4.177298 46 H 6.082136 4.225620 2.786890 2.169896 1.092406 47 H 6.849157 4.711692 3.515118 2.171809 1.093040 48 H 5.881390 4.241642 2.830940 2.174930 1.092708 16 17 18 19 20 16 C 0.000000 17 C 2.433321 0.000000 18 C 2.229695 1.371871 0.000000 19 C 7.740755 6.611449 5.699879 0.000000 20 C 3.597256 2.535839 1.469538 4.230436 0.000000 21 C 4.722831 3.029004 2.502969 3.717952 1.403073 22 C 5.979349 4.406671 3.774514 2.452439 2.424829 23 C 6.327855 5.207200 4.270653 1.429236 2.801201 24 C 5.545034 4.944347 3.764555 2.452854 2.425106 25 C 4.161400 3.763886 2.486768 3.718974 1.402459 26 C 3.865336 6.248179 5.757878 10.295889 6.765829 27 C 4.872882 7.237980 6.553768 10.527728 7.370428 28 C 6.127708 8.531068 7.906743 11.862535 8.750321 29 C 6.579259 8.992338 8.555217 12.914396 9.549922 30 C 5.874876 8.222852 7.968382 12.735884 9.099138 31 C 4.533495 6.861066 6.616157 11.495571 7.771082 32 H 6.766652 7.938110 7.054421 8.902605 7.150105 33 H 5.732908 7.627682 7.224646 11.299230 8.088717 34 H 2.431061 4.181524 3.166408 7.104314 3.778836 35 H 2.119283 4.263773 4.332874 9.803785 5.702936 36 H 3.492117 1.080562 2.215685 6.607513 2.940388 37 H 4.829218 2.742008 2.729825 4.583341 2.163138 38 H 6.866913 5.070020 4.648529 2.674750 3.408171 39 H 6.187050 5.883375 4.634019 2.675892 3.408471 40 H 3.783201 4.034594 2.687245 4.593216 2.152228 41 H 4.889329 7.133894 6.273799 9.762190 6.903709 42 H 7.643478 10.059035 9.631591 13.931794 10.620130 43 H 6.520704 8.784623 8.671305 13.631089 9.876851 44 H 3.383725 5.143326 5.012083 9.889192 6.133641 45 H 2.554145 3.924890 3.538967 8.136074 4.485794 46 H 2.767143 4.797978 4.189082 8.574512 5.085190 47 H 2.690779 4.482565 4.395142 9.433940 5.581217 48 H 3.436310 5.707172 5.403770 10.242324 6.526814 21 22 23 24 25 21 C 0.000000 22 C 1.385203 0.000000 23 C 2.411816 1.402741 0.000000 24 C 2.790074 2.427806 1.401745 0.000000 25 C 2.415414 2.790016 2.411793 1.386223 0.000000 26 C 8.038711 9.080451 9.035665 7.927231 6.716376 27 C 8.702540 9.610728 9.366153 8.144280 7.059325 28 C 10.085835 10.994173 10.725087 9.481184 8.420635 29 C 10.849305 11.857320 11.714449 10.524975 9.383034 30 C 10.333157 11.441167 11.461187 10.366245 9.135299 31 C 8.979326 10.111178 10.192693 9.150223 7.887615 32 H 7.922804 8.373468 8.107641 7.346591 6.837477 33 H 9.103551 10.068839 10.130475 9.229336 8.171965 34 H 5.108966 6.003738 5.850935 4.734184 3.541326 35 H 6.804335 8.074433 8.403728 7.546531 6.171365 36 H 2.932347 4.252801 5.275533 5.288163 4.291227 37 H 1.085076 2.133079 3.389864 3.874911 3.403885 38 H 2.147336 1.084662 2.159171 3.410175 3.874649 39 H 3.874843 3.410468 2.158383 1.084778 2.148391 40 H 3.397309 3.874184 3.395171 2.143039 1.084191 41 H 8.253289 9.046860 8.671149 7.397532 6.413875 42 H 11.926510 12.923485 12.751661 11.541543 10.421502 43 H 11.064672 12.224882 12.327787 11.278524 10.014889 44 H 7.098099 8.256955 8.570628 7.793884 6.557344 45 H 5.425996 6.527676 6.827932 6.109314 4.918581 46 H 6.442097 7.429286 7.308231 6.150778 4.920429 47 H 6.779024 7.935146 8.090049 7.124708 5.812738 48 H 7.832579 8.935468 8.935619 7.822563 6.540383 26 27 28 29 30 26 C 0.000000 27 C 1.395910 0.000000 28 C 2.410304 1.386701 0.000000 29 C 2.829280 2.430473 1.386428 0.000000 30 C 2.445868 2.787276 2.383030 1.391386 0.000000 31 C 1.396727 2.380961 2.724299 2.396730 1.385629 32 H 5.638288 5.629428 6.454818 7.218831 7.226497 33 H 3.163244 3.683951 4.097673 4.094862 3.621596 34 H 3.196219 3.611385 4.996522 5.879398 5.636228 35 H 2.765112 4.043004 5.001110 5.058355 4.105295 36 H 7.302315 8.314190 9.602142 10.032829 9.218689 37 H 8.341793 9.146907 10.517376 11.167273 10.526673 38 H 10.058668 10.634537 12.020279 12.854093 12.391837 39 H 8.150267 8.182500 9.464999 10.601109 10.584255 40 H 5.897483 6.123911 7.462364 8.473581 8.317787 41 H 2.147496 1.082750 2.148322 3.405875 3.869937 42 H 3.913246 3.406977 2.148860 1.084163 2.164793 43 H 3.413056 3.871190 3.380956 2.164690 1.084449 44 H 2.742012 3.991973 4.931933 4.989354 4.054716 45 H 3.462761 4.491335 5.717433 6.141307 5.436163 46 H 3.324128 3.653952 4.733635 5.438518 5.221747 47 H 4.007963 4.727078 5.638552 5.958997 5.404777 48 H 2.666614 3.192120 3.927454 4.234300 3.845797 31 32 33 34 35 31 C 0.000000 32 H 6.485881 0.000000 33 H 3.118427 4.162490 0.000000 34 H 4.435591 5.020110 4.971539 0.000000 35 H 2.833861 7.123858 4.783825 3.479599 0.000000 36 H 7.858928 8.741178 8.550637 5.223976 5.207011 37 H 9.149349 8.377481 9.278912 5.637150 6.817706 38 H 11.045732 9.127310 10.908414 7.027136 8.943015 39 H 9.445613 7.402232 9.505439 5.022526 8.084626 40 H 7.129650 6.475911 7.585986 2.757343 5.630159 41 H 3.369531 5.288579 4.240784 3.171408 4.523045 42 H 3.390734 8.002099 4.862025 6.933426 6.065332 43 H 2.136356 8.015607 4.126206 6.557514 4.577485 44 H 2.809094 5.155181 2.682099 3.643059 2.561364 45 H 4.107627 4.597734 3.789301 2.556659 3.021119 46 H 4.247833 7.419810 6.259213 2.651604 3.062893 47 H 4.427760 8.597277 6.840041 3.881778 2.513497 48 H 3.064319 7.889437 5.745007 3.746689 2.475770 36 37 38 39 40 36 H 0.000000 37 H 2.312875 0.000000 38 H 4.712847 2.457189 0.000000 39 H 6.302133 4.959649 4.305822 0.000000 40 H 4.763123 4.300683 4.958828 2.472910 0.000000 41 H 8.210930 8.808430 10.092381 7.334093 5.433718 42 H 11.095614 12.250382 13.925602 11.576189 9.491756 43 H 9.731311 11.175099 13.144390 11.548666 9.238912 44 H 6.034501 7.109524 9.064465 8.308945 6.115150 45 H 4.830491 5.527203 7.346021 6.681115 4.607130 46 H 5.808967 6.878079 8.454570 6.377217 4.041233 47 H 5.372691 6.965356 8.864415 7.543107 5.155838 48 H 6.703282 8.112592 9.924792 8.087694 5.702723 41 42 43 44 45 41 H 0.000000 42 H 4.291289 0.000000 43 H 4.953930 2.522943 0.000000 44 H 4.477061 5.989580 4.533644 0.000000 45 H 4.567112 7.200578 6.087146 1.772236 0.000000 46 H 3.494833 6.393030 6.056473 4.767275 4.408127 47 H 4.896583 6.872469 5.984036 4.909721 4.823196 48 H 3.556774 5.130746 4.542091 4.415795 4.737550 46 47 48 46 H 0.000000 47 H 1.775401 0.000000 48 H 1.774650 1.771091 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2295883 0.0722156 0.0655257 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2349928127 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-53453.chk" B after Tr= 0.000013 0.000006 -0.000009 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40649283. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1526. Iteration 1 A*A^-1 deviation from orthogonality is 2.81D-15 for 1100 308. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 730. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3118 1481. Error on total polarization charges = 0.00935 SCF Done: E(RAPF) = -1794.20712089 A.U. after 3 cycles NFock= 3 Conv=0.61D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000034 0.000000218 0.000000039 2 9 0.000000155 0.000000860 0.000000456 3 9 -0.000000086 0.000000702 0.000000155 4 8 -0.000000054 0.000000131 -0.000000085 5 7 0.000000555 -0.000000198 0.000000563 6 7 0.000000208 -0.000000274 0.000000379 7 7 0.000000622 -0.000000122 0.000000611 8 7 -0.000000078 -0.000000134 -0.000000175 9 7 -0.000000446 -0.000001643 -0.000000868 10 6 0.000000417 -0.000000503 0.000000518 11 6 0.000000371 0.000000086 0.000000633 12 6 0.000000360 0.000000266 0.000000368 13 6 0.000000078 0.000000173 0.000000286 14 6 -0.000000069 0.000000366 0.000000012 15 6 -0.000000297 0.000000606 -0.000000191 16 6 -0.000000135 0.000000238 -0.000000020 17 6 -0.000000089 -0.000000116 -0.000000171 18 6 -0.000000164 -0.000000178 -0.000000260 19 6 -0.000000327 -0.000001462 -0.000000698 20 6 -0.000000225 -0.000000539 -0.000000404 21 6 -0.000000191 -0.000000776 -0.000000381 22 6 -0.000000364 -0.000001004 -0.000000480 23 6 -0.000000311 -0.000001126 -0.000000635 24 6 -0.000000337 -0.000000894 -0.000000684 25 6 -0.000000341 -0.000000585 -0.000000509 26 6 0.000000082 0.000000522 0.000000313 27 6 0.000000147 0.000000441 0.000000042 28 6 0.000000022 0.000000814 -0.000000012 29 6 0.000000102 0.000000950 0.000000482 30 6 0.000000284 0.000000963 0.000000430 31 6 0.000000139 0.000000891 0.000000106 32 1 0.000000517 -0.000000643 0.000000503 33 1 0.000000532 0.000000290 0.000000703 34 1 -0.000000087 -0.000000061 -0.000000123 35 1 0.000000037 0.000000601 0.000000165 36 1 -0.000000132 -0.000000185 -0.000000213 37 1 -0.000000105 -0.000000740 -0.000000272 38 1 -0.000000229 -0.000001226 -0.000000492 39 1 -0.000000394 -0.000000961 -0.000000717 40 1 -0.000000294 -0.000000458 -0.000000474 41 1 -0.000000035 0.000000277 0.000000041 42 1 0.000000156 0.000001122 0.000000454 43 1 0.000000315 0.000001162 0.000000598 44 1 0.000000342 0.000000263 0.000000536 45 1 0.000000244 -0.000000032 0.000000282 46 1 -0.000000305 0.000000436 -0.000000332 47 1 -0.000000318 0.000000697 -0.000000299 48 1 -0.000000237 0.000000788 -0.000000182 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001643 RMS 0.000000499 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000302 RMS 0.000000052 Search for a local minimum. Step number 139 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 139 DE= 4.55D-13 DEPred=-7.51D-12 R=-6.05D-02 Trust test=-6.05D-02 RLast= 5.63D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 -1 -1 0 -1 0 0 -1 0 ITU= -1 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 ITU= 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 0 ITU= -1 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 -1 0 0 0 -1 -1 0 ITU= -1 0 -1 0 -1 -1 0 0 0 -1 -1 0 0 0 -1 0 -1 0 -1 0 Eigenvalues --- 0.00222 0.00286 0.00302 0.00402 0.00504 Eigenvalues --- 0.00813 0.00948 0.01268 0.01473 0.01637 Eigenvalues --- 0.01795 0.01929 0.02049 0.02068 0.02079 Eigenvalues --- 0.02129 0.02143 0.02154 0.02175 0.02186 Eigenvalues --- 0.02195 0.02202 0.02213 0.02229 0.02234 Eigenvalues --- 0.02255 0.02268 0.02290 0.02305 0.02413 Eigenvalues --- 0.02476 0.02502 0.03123 0.04586 0.04694 Eigenvalues --- 0.04884 0.05088 0.05497 0.05563 0.05582 Eigenvalues --- 0.05801 0.06104 0.06284 0.06627 0.07318 Eigenvalues --- 0.07400 0.08459 0.08638 0.09900 0.12600 Eigenvalues --- 0.15078 0.15507 0.15784 0.15944 0.15959 Eigenvalues --- 0.15994 0.16001 0.16002 0.16011 0.16021 Eigenvalues --- 0.16026 0.16121 0.16191 0.16967 0.18637 Eigenvalues --- 0.19119 0.19349 0.20690 0.21998 0.22062 Eigenvalues --- 0.22355 0.22818 0.23015 0.23409 0.23760 Eigenvalues --- 0.23982 0.24477 0.24678 0.24852 0.24981 Eigenvalues --- 0.25087 0.25173 0.25808 0.26404 0.26583 Eigenvalues --- 0.27226 0.28521 0.29405 0.30088 0.31096 Eigenvalues --- 0.32188 0.33623 0.34445 0.34502 0.34532 Eigenvalues --- 0.34671 0.34741 0.34816 0.34997 0.35354 Eigenvalues --- 0.35415 0.35439 0.35466 0.35496 0.35577 Eigenvalues --- 0.35686 0.35982 0.36126 0.36543 0.37110 Eigenvalues --- 0.39627 0.40892 0.41299 0.42137 0.42340 Eigenvalues --- 0.42872 0.44216 0.45320 0.45568 0.46570 Eigenvalues --- 0.46785 0.46879 0.47225 0.47366 0.47549 Eigenvalues --- 0.47935 0.48504 0.49181 0.51298 0.51475 Eigenvalues --- 0.52637 0.53756 0.54057 0.56218 0.59269 Eigenvalues --- 0.65091 0.67583 1.26679 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 139 138 137 136 135 134 133 132 131 130 RFO step: Lambda=-3.66952970D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.21648125D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002118 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28399 -0.00000 0.00000 -0.00000 -0.00000 3.28399 R2 3.24078 -0.00000 0.00000 -0.00000 -0.00000 3.24078 R3 2.56039 0.00000 0.00000 0.00000 0.00000 2.56039 R4 2.54003 -0.00000 0.00000 -0.00000 -0.00000 2.54003 R5 2.65202 -0.00000 0.00000 -0.00000 -0.00000 2.65202 R6 1.84701 -0.00000 0.00000 -0.00000 -0.00000 1.84701 R7 2.55187 -0.00000 0.00000 -0.00000 -0.00000 2.55187 R8 2.54375 0.00000 0.00000 0.00000 0.00000 2.54375 R9 2.73198 -0.00000 0.00000 -0.00000 -0.00000 2.73198 R10 2.49770 -0.00000 0.00000 0.00000 0.00000 2.49770 R11 2.56659 0.00000 0.00000 0.00000 0.00000 2.56659 R12 2.49785 0.00000 0.00000 -0.00000 -0.00000 2.49785 R13 2.46561 0.00000 0.00000 0.00000 0.00000 2.46561 R14 2.60519 -0.00000 0.00000 0.00000 0.00000 2.60519 R15 2.19787 -0.00000 0.00000 0.00000 0.00000 2.19787 R16 2.04441 0.00000 0.00000 0.00000 0.00000 2.04441 R17 2.04293 0.00000 0.00000 -0.00000 -0.00000 2.04293 R18 2.93706 0.00000 0.00000 0.00000 0.00000 2.93706 R19 2.06209 -0.00000 0.00000 -0.00000 -0.00000 2.06209 R20 2.06233 -0.00000 0.00000 -0.00000 -0.00000 2.06233 R21 2.95973 0.00000 0.00000 -0.00000 -0.00000 2.95973 R22 2.88182 0.00000 0.00000 0.00000 0.00000 2.88182 R23 2.89967 0.00000 0.00000 0.00000 0.00000 2.89967 R24 2.84265 -0.00000 0.00000 0.00000 0.00000 2.84265 R25 2.06638 -0.00000 0.00000 -0.00000 -0.00000 2.06638 R26 2.06435 0.00000 0.00000 0.00000 0.00000 2.06435 R27 2.06555 -0.00000 0.00000 -0.00000 -0.00000 2.06555 R28 2.06492 0.00000 0.00000 0.00000 0.00000 2.06492 R29 2.59246 -0.00000 0.00000 0.00000 0.00000 2.59246 R30 2.04197 -0.00000 0.00000 -0.00000 -0.00000 2.04197 R31 2.77702 -0.00000 0.00000 -0.00000 -0.00000 2.77702 R32 2.70086 0.00000 0.00000 0.00000 0.00000 2.70086 R33 2.65142 0.00000 0.00000 0.00000 0.00000 2.65142 R34 2.65026 -0.00000 0.00000 -0.00000 -0.00000 2.65026 R35 2.61765 -0.00000 0.00000 -0.00000 -0.00000 2.61765 R36 2.05050 -0.00000 0.00000 -0.00000 -0.00000 2.05050 R37 2.65080 0.00000 0.00000 0.00000 0.00000 2.65080 R38 2.04971 0.00000 0.00000 0.00000 0.00000 2.04971 R39 2.64891 0.00000 0.00000 0.00000 0.00000 2.64891 R40 2.61958 0.00000 0.00000 0.00000 0.00000 2.61958 R41 2.04993 0.00000 0.00000 0.00000 0.00000 2.04993 R42 2.04882 -0.00000 0.00000 -0.00000 -0.00000 2.04882 R43 2.63789 0.00000 0.00000 0.00000 0.00000 2.63789 R44 2.63943 0.00000 0.00000 0.00000 0.00000 2.63943 R45 2.62049 0.00000 0.00000 0.00000 0.00000 2.62049 R46 2.04610 0.00000 0.00000 0.00000 0.00000 2.04610 R47 2.61997 -0.00000 0.00000 -0.00000 -0.00000 2.61997 R48 2.62934 -0.00000 0.00000 -0.00000 -0.00000 2.62934 R49 2.04877 -0.00000 0.00000 -0.00000 -0.00000 2.04877 R50 2.61846 -0.00000 0.00000 -0.00000 -0.00000 2.61846 R51 2.04931 -0.00000 0.00000 -0.00000 -0.00000 2.04931 A1 1.56409 -0.00000 0.00000 0.00000 0.00000 1.56409 A2 1.85758 -0.00000 0.00000 -0.00000 -0.00000 1.85758 A3 1.91338 0.00000 0.00000 0.00000 0.00000 1.91338 A4 2.11061 -0.00000 0.00000 -0.00000 -0.00000 2.11061 A5 2.25878 -0.00000 0.00000 -0.00000 -0.00000 2.25878 A6 1.78733 -0.00000 0.00000 -0.00000 -0.00000 1.78733 A7 1.78476 -0.00000 0.00000 -0.00000 -0.00000 1.78476 A8 1.96107 -0.00000 0.00000 0.00000 0.00000 1.96107 A9 2.01072 0.00000 0.00000 0.00000 0.00000 2.01072 A10 2.12132 -0.00000 0.00000 -0.00000 -0.00000 2.12132 A11 2.15113 -0.00000 0.00000 0.00000 0.00000 2.15113 A12 1.92858 -0.00000 0.00000 -0.00000 -0.00000 1.92858 A13 2.14607 0.00000 0.00000 0.00000 0.00000 2.14607 A14 2.20848 0.00000 0.00000 0.00000 0.00000 2.20848 A15 1.96939 -0.00000 0.00000 -0.00000 -0.00000 1.96939 A16 1.89858 0.00000 0.00000 0.00000 0.00000 1.89858 A17 1.85784 0.00000 0.00000 -0.00000 -0.00000 1.85784 A18 1.92835 0.00000 0.00000 0.00000 0.00000 1.92835 A19 1.91199 0.00000 0.00000 -0.00000 -0.00000 1.91199 A20 1.89515 -0.00000 0.00000 -0.00000 -0.00000 1.89515 A21 1.91794 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000137 0.000006 NO RMS Displacement 0.000021 0.000004 NO Predicted change in Energy=-9.489860D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965008 7.977803 6.696179 2 9 0 -2.000554 10.814039 2.790447 3 9 0 2.384587 9.355868 -0.047434 4 8 0 1.084284 8.430106 4.473323 5 7 0 1.112238 11.209729 5.093614 6 7 0 2.117114 10.937273 5.953586 7 7 0 2.694608 12.634662 4.573015 8 7 0 -0.488046 7.380432 6.491701 9 7 0 3.764728 4.202476 11.976113 10 6 0 3.038862 11.816491 5.600996 11 6 0 1.474426 12.219241 4.280174 12 6 0 -0.110565 10.438701 5.111384 13 6 0 -0.053999 9.196426 4.179094 14 6 0 -1.351654 8.342120 4.377333 15 6 0 -1.365912 7.116381 3.454370 16 6 0 -1.473553 7.894173 5.808173 17 6 0 -2.183213 7.277917 8.052647 18 6 0 -0.863216 7.031636 7.771603 19 6 0 2.980870 4.684911 11.265099 20 6 0 0.124510 6.436285 8.682370 21 6 0 -0.109853 6.366544 10.063972 22 6 0 0.820451 5.791085 10.913777 23 6 0 2.016714 5.277026 10.391877 24 6 0 2.266439 5.348615 9.014414 25 6 0 1.326455 5.923458 8.173226 26 6 0 0.067772 9.647529 2.727445 27 6 0 1.184453 9.289979 1.969984 28 6 0 1.297009 9.716444 0.655298 29 6 0 0.330564 10.498857 0.042113 30 6 0 -0.788111 10.862856 0.785097 31 6 0 -0.898400 10.436321 2.098821 32 1 0 3.991823 11.872379 6.110067 33 1 0 0.826387 12.616668 3.511534 34 1 0 0.907644 7.989445 5.327673 35 1 0 -2.211413 8.975234 4.141370 36 1 0 -2.733407 7.070018 8.959111 37 1 0 -1.019854 6.780918 10.485374 38 1 0 0.631551 5.744483 11.980847 39 1 0 3.191785 4.951565 8.610893 40 1 0 1.515279 5.972394 7.106726 41 1 0 1.959302 8.679496 2.416376 42 1 0 0.452552 10.813417 -0.988217 43 1 0 -1.576567 11.472913 0.358252 44 1 0 -0.940307 11.089427 4.830622 45 1 0 -0.256493 10.114575 6.143208 46 1 0 -0.483931 6.497378 3.634077 47 1 0 -2.259258 6.513445 3.636412 48 1 0 -1.368453 7.423872 2.405821 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.922311 0.000000 3 F 8.717428 5.423034 0.000000 4 O 4.641382 4.246343 4.794274 0.000000 5 N 5.444033 3.892380 5.611242 2.848130 0.000000 6 N 5.927720 5.193826 6.211652 3.089305 1.350393 7 N 7.630558 5.341981 5.674076 4.503484 2.192111 8 N 2.556170 5.270352 7.410441 2.765481 4.379391 9 N 9.349874 12.701485 13.154008 9.019396 10.173795 10 C 7.209812 5.856603 6.195764 4.069351 2.082660 11 C 6.598139 4.033530 5.268347 3.814060 1.346097 12 C 4.088452 3.016568 5.831956 2.422651 1.445700 13 C 4.036673 2.886882 4.882178 1.403391 2.499969 14 C 2.848277 3.008266 5.879264 2.439416 3.847987 15 C 3.715977 3.810018 5.598587 2.961013 5.058047 16 C 1.737810 4.232023 7.163095 2.934550 4.264953 17 C 1.714948 6.342576 9.528588 4.981529 5.922417 18 C 2.543481 6.357046 8.779956 4.077638 5.341396 19 C 8.189727 11.584495 12.253440 7.984469 9.173454 20 C 3.983259 7.641687 9.478469 4.755267 6.053143 21 C 4.700010 8.732647 10.835073 6.077796 7.046588 22 C 6.074502 9.958747 11.631954 6.965163 7.957458 23 C 6.765348 10.226372 11.213897 6.770570 8.005413 24 C 6.297212 9.317503 9.909043 5.613786 7.145454 25 C 4.981832 7.997567 8.971083 4.475624 6.121647 26 C 5.266554 2.375434 3.626658 2.358708 3.021611 27 C 6.424699 3.624940 2.348326 2.648796 3.667113 28 C 7.594729 4.078909 1.344125 4.034505 4.686437 29 C 7.841754 3.617567 2.352329 4.948075 5.160815 30 C 6.928442 2.343892 3.609727 4.798660 4.721754 31 C 5.608108 1.354903 4.068389 3.687030 3.689120 32 H 7.994294 6.931705 6.843306 4.793949 3.124786 33 H 6.784962 3.429436 5.072184 4.303353 2.136391 34 H 4.107356 4.782621 5.739359 0.977393 3.235254 35 H 2.844261 2.291432 6.230103 3.356929 4.116599 36 H 2.449199 7.253081 10.608338 6.045404 6.846040 37 H 4.424269 8.742983 11.364886 6.579664 7.295976 38 H 6.771312 10.820898 12.680488 7.986267 8.805337 39 H 7.122523 9.757385 9.747619 5.801835 7.473980 40 H 4.925767 7.377864 7.961507 3.627798 5.625366 41 H 6.561853 4.514052 2.590116 2.249196 3.779841 42 H 8.875267 4.505112 2.596590 5.992301 6.130327 43 H 7.369727 2.555279 4.509679 5.768241 5.451843 44 H 4.154746 2.315659 6.152688 3.361341 2.072819 45 H 3.493941 3.843437 6.773107 2.724635 2.043143 46 H 4.209973 4.652464 5.472922 2.626608 5.185003 47 H 3.464766 4.390637 6.573841 3.943765 5.962005 48 H 4.611182 3.469974 4.882251 3.361991 5.264101 6 7 8 9 10 6 N 0.000000 7 N 2.262876 0.000000 8 N 4.441570 6.435648 0.000000 9 N 9.183842 11.271770 7.633104 0.000000 10 C 1.321727 1.358182 5.736815 9.957019 0.000000 11 C 2.203814 1.321808 5.670644 11.346430 2.086681 12 C 2.433194 3.602927 3.376503 10.051513 3.472307 13 C 3.300471 4.419444 2.972269 10.015774 4.295618 14 C 4.609962 5.902241 2.478147 10.052635 5.731076 15 C 5.742540 6.941946 3.172657 10.365058 6.789776 16 C 4.708980 6.432062 1.304747 8.894476 5.982423 17 C 6.024098 8.037145 2.306654 7.760794 7.340252 18 C 5.238469 7.367699 1.378609 6.862938 6.544661 19 C 8.249259 10.395406 6.487260 1.163064 9.107407 20 C 5.628110 7.868423 2.462858 5.393499 6.850907 21 C 6.538059 8.792321 3.732576 4.832375 7.715859 22 C 7.264164 9.515896 4.877802 3.510128 8.333817 23 C 7.193532 9.404972 5.090139 2.592299 8.170797 24 C 6.373701 8.543760 4.252006 3.511434 7.354011 25 C 5.539881 7.737805 2.871012 4.834140 6.654062 26 C 4.033761 4.385129 4.429253 11.351386 4.667875 27 C 4.410501 4.499249 5.185513 11.517949 4.796492 28 C 5.498623 5.081120 6.535057 12.831771 5.648378 29 C 6.191081 5.538902 7.210539 13.923299 6.322358 30 C 5.929515 5.442145 6.691983 13.795936 6.224790 31 C 4.919704 4.885084 5.366958 12.576426 5.447212 32 H 2.100819 2.150900 6.355505 9.658648 1.081856 33 H 3.232641 2.148794 6.166627 12.291525 3.146614 34 H 3.247195 5.033964 1.916718 8.167364 4.388971 35 H 5.086243 6.135696 3.322264 10.948821 6.145618 36 H 6.893214 8.925607 3.350540 7.716920 8.192987 37 H 6.903112 9.111506 4.073287 5.635857 8.104771 38 H 8.093197 10.325054 5.836142 3.492078 9.130549 39 H 6.636632 8.693769 4.891986 3.494869 7.497337 40 H 5.132442 7.224702 2.524706 5.648324 6.224307 41 H 4.199324 4.564549 4.928017 10.709428 4.598694 42 H 7.139659 6.266662 8.283675 14.924775 7.149327 43 H 6.725917 6.112022 7.453353 14.709296 6.993324 44 H 3.260678 3.958121 4.089054 10.982963 4.117752 45 H 2.519285 4.186328 2.765972 9.227455 3.748315 46 H 5.644309 6.975024 2.990956 9.638841 6.676211 47 H 6.640194 7.930151 3.470091 10.544174 7.749319 48 H 6.089318 6.953957 4.179882 11.327728 6.994902 11 12 13 14 15 11 C 0.000000 12 C 2.524565 0.000000 13 C 3.388762 1.554224 0.000000 14 C 4.798774 2.544560 1.566221 0.000000 15 C 5.898190 3.919107 2.563772 1.534438 0.000000 16 C 5.452666 2.969490 2.522875 1.504267 2.481318 17 C 7.212943 4.789306 4.818573 3.915603 4.673139 18 C 6.675769 4.387636 4.271683 3.671105 4.347228 19 C 10.383866 8.973922 8.931723 8.921169 9.263588 20 C 7.392170 5.369035 5.284860 4.934025 5.478674 21 C 8.379517 6.411754 6.530172 6.146773 6.769548 22 C 9.260322 7.492322 7.597169 7.345129 7.885389 23 C 9.265060 7.684518 7.632053 7.544232 7.934380 24 C 8.381278 6.840524 6.600789 6.599560 6.872632 25 C 7.403690 5.641571 5.345191 5.237460 5.562329 26 C 3.317128 2.518118 1.524994 2.537912 2.998430 27 C 3.741876 3.586785 2.534301 3.622929 3.665009 28 C 4.408537 4.728596 3.809564 4.770507 4.656853 29 C 4.714796 5.088784 4.354173 5.125965 5.095358 30 C 4.378860 4.399515 3.851639 4.424461 4.636264 31 C 3.683395 3.113876 2.564738 3.127737 3.616363 32 H 3.131471 4.458967 5.220925 6.634594 7.640521 33 H 1.081069 2.860235 3.594269 4.874961 5.921368 34 H 4.394276 2.661275 1.923745 2.476278 3.072550 35 H 4.912051 2.737923 2.169051 1.093480 2.154571 36 H 8.130978 5.747376 5.877874 4.951785 5.672246 37 H 8.619820 6.563989 6.821784 6.313130 7.047505 38 H 10.096202 8.353199 8.558811 8.276124 8.864129 39 H 8.632702 7.297995 6.942248 7.075431 7.214483 40 H 6.856687 5.154867 4.629045 4.613512 4.790582 41 H 4.029720 3.826516 2.725395 3.862850 3.818090 42 H 5.547658 6.136990 5.438046 6.176698 6.058998 43 H 5.024642 5.080454 4.701004 5.099556 5.348803 44 H 2.722206 1.091211 2.189402 2.814671 4.226145 45 H 3.300998 1.091336 2.177555 2.731171 4.177299 46 H 6.082130 4.225620 2.786888 2.169895 1.092406 47 H 6.849155 4.711693 3.515118 2.171810 1.093040 48 H 5.881387 4.241644 2.830941 2.174930 1.092708 16 17 18 19 20 16 C 0.000000 17 C 2.433321 0.000000 18 C 2.229695 1.371871 0.000000 19 C 7.740755 6.611451 5.699880 0.000000 20 C 3.597256 2.535839 1.469537 4.230437 0.000000 21 C 4.722833 3.029002 2.502969 3.717952 1.403073 22 C 5.979350 4.406669 3.774514 2.452440 2.424829 23 C 6.327856 5.207201 4.270654 1.429236 2.801202 24 C 5.545033 4.944350 3.764555 2.452855 2.425106 25 C 4.161398 3.763889 2.486768 3.718974 1.402459 26 C 3.865337 6.248181 5.757879 10.295885 6.765829 27 C 4.872881 7.237980 6.553767 10.527722 7.370426 28 C 6.127709 8.531069 7.906743 11.862529 8.750319 29 C 6.579261 8.992340 8.555218 12.914391 9.549921 30 C 5.874879 8.222857 7.968385 12.735881 9.099139 31 C 4.533499 6.861071 6.616160 11.495569 7.771084 32 H 6.766653 7.938121 7.054424 8.902588 7.150103 33 H 5.732908 7.627691 7.224648 11.299219 8.088715 34 H 2.431061 4.181525 3.166408 7.104312 3.778835 35 H 2.119283 4.263773 4.332874 9.803784 5.702935 36 H 3.492116 1.080562 2.215685 6.607517 2.940390 37 H 4.829223 2.742002 2.729826 4.583341 2.163138 38 H 6.866916 5.070017 4.648529 2.674751 3.408171 39 H 6.187047 5.883379 4.634019 2.675892 3.408471 40 H 3.783199 4.034600 2.687247 4.593216 2.152228 41 H 4.889327 7.133892 6.273796 9.762183 6.903705 42 H 7.643480 10.059037 9.631592 13.931788 10.620129 43 H 6.520708 8.784630 8.671309 13.631086 9.876853 44 H 3.383726 5.143332 5.012084 9.889183 6.133639 45 H 2.554148 3.924900 3.538969 8.136064 4.485792 46 H 2.767144 4.797975 4.189083 8.574520 5.085194 47 H 2.690778 4.482558 4.395141 9.433946 5.581218 48 H 3.436310 5.707169 5.403770 10.242330 6.526816 21 22 23 24 25 21 C 0.000000 22 C 1.385203 0.000000 23 C 2.411816 1.402741 0.000000 24 C 2.790073 2.427806 1.401745 0.000000 25 C 2.415414 2.790016 2.411793 1.386223 0.000000 26 C 8.038721 9.080458 9.035662 7.927218 6.716362 27 C 8.702548 9.610734 9.366149 8.144265 7.059309 28 C 10.085843 10.994178 10.725082 9.481169 8.420621 29 C 10.849315 11.857327 11.714445 10.524961 9.383020 30 C 10.333168 11.441176 11.461185 10.366233 9.135288 31 C 8.979338 10.111188 10.192693 9.150212 7.887604 32 H 7.922835 8.373492 8.107628 7.346542 6.837431 33 H 9.103573 10.068855 10.130467 9.229304 8.171934 34 H 5.108976 6.003745 5.850933 4.734171 3.541310 35 H 6.804339 8.074435 8.403727 7.546528 6.171361 36 H 2.932342 4.252799 5.275536 5.288170 4.291234 37 H 1.085076 2.133078 3.389864 3.874911 3.403885 38 H 2.147335 1.084662 2.159171 3.410175 3.874649 39 H 3.874843 3.410468 2.158384 1.084778 2.148391 40 H 3.397309 3.874183 3.395171 2.143039 1.084191 41 H 8.253295 9.046863 8.671143 7.397514 6.413857 42 H 11.926519 12.923491 12.751657 11.541528 10.421489 43 H 11.064685 12.224892 12.327786 11.278514 10.014879 44 H 7.098114 8.256965 8.570620 7.793860 6.557319 45 H 5.426014 6.527688 6.827924 6.109287 4.918552 46 H 6.442096 7.429287 7.308238 6.150790 4.920442 47 H 6.779015 7.935141 8.090054 7.124722 5.812753 48 H 7.832578 8.935469 8.935624 7.822572 6.540392 26 27 28 29 30 26 C 0.000000 27 C 1.395911 0.000000 28 C 2.410305 1.386701 0.000000 29 C 2.829280 2.430473 1.386428 0.000000 30 C 2.445868 2.787276 2.383030 1.391386 0.000000 31 C 1.396728 2.380961 2.724299 2.396730 1.385629 32 H 5.638285 5.629422 6.454810 7.218825 7.226493 33 H 3.163238 3.683944 4.097666 4.094855 3.621590 34 H 3.196218 3.611383 4.996521 5.879397 5.636228 35 H 2.765113 4.043005 5.001112 5.058358 4.105299 36 H 7.302317 8.314191 9.602143 10.032832 9.218694 37 H 8.341814 9.146925 10.517394 11.167292 10.526695 38 H 10.058681 10.634549 12.020290 12.854106 12.391852 39 H 8.150245 8.182475 9.464974 10.601086 10.584234 40 H 5.897457 6.123883 7.462338 8.473558 8.317765 41 H 2.147496 1.082750 2.148322 3.405875 3.869937 42 H 3.913246 3.406977 2.148860 1.084163 2.164793 43 H 3.413056 3.871190 3.380956 2.164689 1.084449 44 H 2.742015 3.991975 4.931937 4.989359 4.054722 45 H 3.462761 4.491334 5.717433 6.141308 5.436165 46 H 3.324125 3.653947 4.733630 5.438514 5.221744 47 H 4.007963 4.727078 5.638553 5.958999 5.404780 48 H 2.666615 3.192121 3.927455 4.234301 3.845797 31 32 33 34 35 31 C 0.000000 32 H 6.485879 0.000000 33 H 3.118422 4.162490 0.000000 34 H 4.435592 5.020107 4.971535 0.000000 35 H 2.833864 7.123857 4.783823 3.479599 0.000000 36 H 7.858933 8.741192 8.550647 5.223978 5.207010 37 H 9.149371 8.377541 9.278957 5.637169 6.817714 38 H 11.045747 9.127354 10.908444 7.027148 8.943019 39 H 9.445593 7.402152 9.505387 5.022504 8.084620 40 H 7.129629 6.475833 7.585932 2.757308 5.630153 41 H 3.369531 5.288572 4.240778 3.171405 4.523045 42 H 3.390734 8.002091 4.862018 6.933425 6.065335 43 H 2.136356 8.015604 4.126202 6.557514 4.577490 44 H 2.809099 5.155181 2.682101 3.643057 2.561365 45 H 4.107631 4.597734 3.789302 2.556656 3.021120 46 H 4.247831 7.419806 6.259206 2.651605 3.062893 47 H 4.427762 8.597275 6.840038 3.881778 2.513499 48 H 3.064318 7.889436 5.745002 3.746692 2.475770 36 37 38 39 40 36 H 0.000000 37 H 2.312860 0.000000 38 H 4.712841 2.457188 0.000000 39 H 6.302142 4.959648 4.305822 0.000000 40 H 4.763134 4.300683 4.958827 2.472909 0.000000 41 H 8.210928 8.808446 10.092390 7.334066 5.433686 42 H 11.095617 12.250401 13.925615 11.576165 9.491733 43 H 9.731318 11.175122 13.144406 11.548646 9.238892 44 H 6.034507 7.109557 9.064484 8.308909 6.115110 45 H 4.830502 5.527242 7.346044 6.681074 4.607083 46 H 5.808964 6.878073 8.454568 6.377235 4.041255 47 H 5.372683 6.965339 8.864405 7.543129 5.155865 48 H 6.703277 8.112588 9.924791 8.087706 5.702737 41 42 43 44 45 41 H 0.000000 42 H 4.291290 0.000000 43 H 4.953930 2.522942 0.000000 44 H 4.477062 5.989585 4.533650 0.000000 45 H 4.567109 7.200579 6.087150 1.772235 0.000000 46 H 3.494828 6.393026 6.056470 4.767275 4.408127 47 H 4.896582 6.872471 5.984039 4.909722 4.823197 48 H 3.556776 5.130747 4.542090 4.415796 4.737552 46 47 48 46 H 0.000000 47 H 1.775401 0.000000 48 H 1.774650 1.771091 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2295882 0.0722157 0.0655256 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2351535861 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-53453.chk" B after Tr= -0.000014 -0.000007 0.000010 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40649283. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 742. Iteration 1 A*A^-1 deviation from orthogonality is 2.94D-15 for 1362 733. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 380. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 2408 568. Error on total polarization charges = 0.00935 SCF Done: E(RAPF) = -1794.20712089 A.U. after 4 cycles NFock= 4 Conv=0.29D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000126 0.000000289 -0.000000084 2 9 0.000000350 0.000000756 0.000000499 3 9 0.000000039 0.000000688 0.000000027 4 8 -0.000000021 -0.000000006 0.000000015 5 7 0.000000237 0.000000083 0.000000372 6 7 0.000000486 -0.000000388 0.000000330 7 7 0.000000531 -0.000000203 0.000000739 8 7 -0.000000288 0.000000026 -0.000000202 9 7 -0.000000479 -0.000001637 -0.000000896 10 6 0.000000520 -0.000000337 0.000000558 11 6 0.000000580 -0.000000003 0.000000653 12 6 0.000000137 -0.000000018 0.000000370 13 6 0.000000025 0.000000420 -0.000000050 14 6 -0.000000044 0.000000537 0.000000010 15 6 -0.000000188 0.000000575 -0.000000222 16 6 0.000000149 0.000000109 -0.000000096 17 6 -0.000000136 -0.000000116 -0.000000106 18 6 -0.000000114 -0.000000289 -0.000000273 19 6 -0.000000331 -0.000001448 -0.000000697 20 6 -0.000000198 -0.000000574 -0.000000270 21 6 -0.000000179 -0.000000735 -0.000000405 22 6 -0.000000170 -0.000001073 -0.000000519 23 6 -0.000000426 -0.000001073 -0.000000669 24 6 -0.000000373 -0.000000914 -0.000000619 25 6 -0.000000267 -0.000000673 -0.000000469 26 6 0.000000075 0.000000547 0.000000119 27 6 -0.000000118 0.000000575 0.000000189 28 6 0.000000078 0.000000612 0.000000426 29 6 0.000000160 0.000001008 0.000000213 30 6 0.000000141 0.000001032 0.000000446 31 6 0.000000263 0.000000636 0.000000675 32 1 0.000000468 -0.000000617 0.000000496 33 1 0.000000526 0.000000264 0.000000718 34 1 -0.000000064 -0.000000056 -0.000000098 35 1 0.000000004 0.000000588 0.000000125 36 1 -0.000000083 -0.000000202 -0.000000140 37 1 -0.000000124 -0.000000675 -0.000000278 38 1 -0.000000208 -0.000001203 -0.000000502 39 1 -0.000000438 -0.000000985 -0.000000703 40 1 -0.000000344 -0.000000460 -0.000000502 41 1 -0.000000079 0.000000355 -0.000000082 42 1 0.000000158 0.000001152 0.000000354 43 1 0.000000248 0.000001208 0.000000563 44 1 0.000000348 0.000000325 0.000000421 45 1 0.000000241 -0.000000044 0.000000318 46 1 -0.000000376 0.000000452 -0.000000355 47 1 -0.000000354 0.000000697 -0.000000279 48 1 -0.000000234 0.000000794 -0.000000117 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001637 RMS 0.000000500 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000338 RMS 0.000000056 Search for a local minimum. Step number 140 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 140 DE= -5.46D-12 DEPred=-9.49D-12 R= 5.75D-01 Trust test= 5.75D-01 RLast= 6.28D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 -1 -1 0 -1 0 0 -1 ITU= 0 -1 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 ITU= -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 ITU= 0 -1 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 -1 0 0 0 -1 -1 ITU= 0 -1 0 -1 0 -1 -1 0 0 0 -1 -1 0 0 0 -1 0 -1 0 -1 Eigenvalues --- 0.00222 0.00286 0.00302 0.00402 0.00504 Eigenvalues --- 0.00813 0.00948 0.01268 0.01473 0.01637 Eigenvalues --- 0.01795 0.01929 0.02049 0.02068 0.02079 Eigenvalues --- 0.02129 0.02143 0.02154 0.02175 0.02186 Eigenvalues --- 0.02195 0.02202 0.02213 0.02229 0.02234 Eigenvalues --- 0.02255 0.02268 0.02290 0.02305 0.02413 Eigenvalues --- 0.02476 0.02502 0.03123 0.04586 0.04694 Eigenvalues --- 0.04884 0.05088 0.05497 0.05563 0.05582 Eigenvalues --- 0.05801 0.06104 0.06284 0.06627 0.07318 Eigenvalues --- 0.07400 0.08459 0.08638 0.09900 0.12600 Eigenvalues --- 0.15078 0.15507 0.15784 0.15944 0.15959 Eigenvalues --- 0.15994 0.16001 0.16002 0.16011 0.16021 Eigenvalues --- 0.16026 0.16121 0.16191 0.16967 0.18637 Eigenvalues --- 0.19119 0.19349 0.20690 0.21998 0.22062 Eigenvalues --- 0.22355 0.22818 0.23015 0.23409 0.23760 Eigenvalues --- 0.23982 0.24477 0.24678 0.24852 0.24981 Eigenvalues --- 0.25087 0.25173 0.25808 0.26404 0.26583 Eigenvalues --- 0.27226 0.28521 0.29405 0.30088 0.31096 Eigenvalues --- 0.32188 0.33623 0.34445 0.34502 0.34532 Eigenvalues --- 0.34671 0.34741 0.34816 0.34997 0.35354 Eigenvalues --- 0.35415 0.35439 0.35466 0.35496 0.35577 Eigenvalues --- 0.35686 0.35982 0.36126 0.36543 0.37110 Eigenvalues --- 0.39627 0.40892 0.41299 0.42137 0.42340 Eigenvalues --- 0.42872 0.44216 0.45320 0.45568 0.46570 Eigenvalues --- 0.46785 0.46879 0.47225 0.47366 0.47549 Eigenvalues --- 0.47935 0.48504 0.49181 0.51298 0.51475 Eigenvalues --- 0.52637 0.53756 0.54057 0.56218 0.59269 Eigenvalues --- 0.65091 0.67583 1.26679 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 140 139 138 137 136 135 134 133 132 131 RFO step: Lambda=-3.99895864D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.21648121D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002117 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28399 0.00000 0.00000 0.00000 0.00000 3.28399 R2 3.24078 0.00000 0.00000 0.00000 0.00000 3.24078 R3 2.56039 -0.00000 0.00000 -0.00000 -0.00000 2.56039 R4 2.54003 0.00000 0.00000 0.00000 0.00000 2.54003 R5 2.65202 0.00000 0.00000 0.00000 0.00000 2.65202 R6 1.84701 0.00000 0.00000 0.00000 0.00000 1.84701 R7 2.55187 0.00000 0.00000 0.00000 0.00000 2.55187 R8 2.54375 -0.00000 0.00000 -0.00000 -0.00000 2.54375 R9 2.73198 0.00000 0.00000 0.00000 0.00000 2.73198 R10 2.49770 0.00000 0.00000 -0.00000 -0.00000 2.49770 R11 2.56659 -0.00000 0.00000 -0.00000 -0.00000 2.56659 R12 2.49785 -0.00000 0.00000 0.00000 0.00000 2.49785 R13 2.46561 -0.00000 0.00000 -0.00000 -0.00000 2.46561 R14 2.60519 0.00000 0.00000 -0.00000 -0.00000 2.60519 R15 2.19787 -0.00000 0.00000 -0.00000 -0.00000 2.19787 R16 2.04441 -0.00000 0.00000 -0.00000 -0.00000 2.04441 R17 2.04293 -0.00000 0.00000 0.00000 0.00000 2.04293 R18 2.93706 -0.00000 0.00000 -0.00000 -0.00000 2.93706 R19 2.06209 0.00000 0.00000 0.00000 0.00000 2.06209 R20 2.06233 0.00000 0.00000 0.00000 0.00000 2.06233 R21 2.95973 -0.00000 0.00000 0.00000 0.00000 2.95973 R22 2.88182 -0.00000 0.00000 -0.00000 -0.00000 2.88182 R23 2.89967 -0.00000 0.00000 -0.00000 -0.00000 2.89967 R24 2.84265 -0.00000 0.00000 -0.00000 -0.00000 2.84265 R25 2.06638 0.00000 0.00000 0.00000 0.00000 2.06638 R26 2.06435 -0.00000 0.00000 -0.00000 -0.00000 2.06435 R27 2.06555 0.00000 0.00000 0.00000 0.00000 2.06555 R28 2.06492 -0.00000 0.00000 -0.00000 -0.00000 2.06492 R29 2.59246 0.00000 0.00000 -0.00000 -0.00000 2.59246 R30 2.04197 0.00000 0.00000 0.00000 0.00000 2.04197 R31 2.77702 0.00000 0.00000 0.00000 0.00000 2.77702 R32 2.70086 0.00000 0.00000 0.00000 0.00000 2.70086 R33 2.65142 -0.00000 0.00000 -0.00000 -0.00000 2.65142 R34 2.65026 0.00000 0.00000 0.00000 0.00000 2.65026 R35 2.61765 0.00000 0.00000 0.00000 0.00000 2.61765 R36 2.05050 0.00000 0.00000 0.00000 0.00000 2.05050 R37 2.65080 -0.00000 0.00000 -0.00000 -0.00000 2.65080 R38 2.04971 0.00000 0.00000 0.00000 0.00000 2.04971 R39 2.64891 -0.00000 0.00000 0.00000 0.00000 2.64891 R40 2.61958 -0.00000 0.00000 -0.00000 -0.00000 2.61958 R41 2.04993 -0.00000 0.00000 -0.00000 -0.00000 2.04993 R42 2.04882 0.00000 0.00000 0.00000 0.00000 2.04882 R43 2.63789 -0.00000 0.00000 -0.00000 -0.00000 2.63789 R44 2.63943 -0.00000 0.00000 -0.00000 -0.00000 2.63943 R45 2.62049 -0.00000 0.00000 -0.00000 -0.00000 2.62049 R46 2.04610 -0.00000 0.00000 -0.00000 -0.00000 2.04610 R47 2.61997 0.00000 0.00000 0.00000 0.00000 2.61997 R48 2.62934 0.00000 0.00000 0.00000 0.00000 2.62934 R49 2.04877 0.00000 0.00000 0.00000 0.00000 2.04877 R50 2.61846 0.00000 0.00000 0.00000 0.00000 2.61846 R51 2.04931 0.00000 0.00000 0.00000 0.00000 2.04931 A1 1.56409 -0.00000 0.00000 -0.00000 -0.00000 1.56409 A2 1.85758 0.00000 0.00000 0.00000 0.00000 1.85758 A3 1.91338 -0.00000 0.00000 -0.00000 -0.00000 1.91338 A4 2.11061 0.00000 0.00000 0.00000 0.00000 2.11061 A5 2.25878 0.00000 0.00000 0.00000 0.00000 2.25878 A6 1.78733 0.00000 0.00000 0.00000 0.00000 1.78734 A7 1.78476 0.00000 0.00000 -0.00000 -0.00000 1.78476 A8 1.96107 0.00000 0.00000 0.00000 0.00000 1.96107 A9 2.01072 -0.00000 0.00000 -0.00000 -0.00000 2.01072 A10 2.12132 0.00000 0.00000 0.00000 0.00000 2.12132 A11 2.15113 0.00000 0.00000 -0.00000 -0.00000 2.15113 A12 1.92858 0.00000 0.00000 0.00000 0.00000 1.92858 A13 2.14607 -0.00000 0.00000 -0.00000 -0.00000 2.14607 A14 2.20848 -0.00000 0.00000 -0.00000 -0.00000 2.20848 A15 1.96939 0.00000 0.00000 0.00000 0.00000 1.96939 A16 1.89858 -0.00000 0.00000 -0.00000 -0.00000 1.89858 A17 1.85784 -0.00000 0.00000 0.00000 0.00000 1.85784 A18 1.92835 -0.00000 0.00000 -0.00000 -0.00000 1.92835 A19 1.91199 -0.00000 0.00000 0.00000 0.00000 1.91199 A20 1.89515 0.00000 0.00000 0.00000 0.00000 1.89515 A21 1.91794 0.00000 0.00000 0.00000 0.00000 1.91794 A22 1.92584 0.00000 0.00000 -0.00000 -0.00000 1.92584 A23 1.87164 0.00000 0.00000 0.00000 0.00000 1.87165 A24 1.90699 -0.00000 0.00000 -0.00000 -0.00000 1.90699 A25 1.91502 -0.00000 0.00000 -0.00000 -0.00000 1.91502 A26 1.92623 0.00000 0.00000 -0.00000 -0.00000 1.92623 A27 1.94689 0.00000 0.00000 0.00000 0.00000 1.94689 A28 1.92833 -0.00000 0.00000 -0.00000 -0.00000 1.92833 A29 1.88421 -0.00000 0.00000 0.00000 0.00000 1.88421 A30 1.91082 -0.00000 0.00000 0.00000 0.00000 1.91082 A31 1.90224 -0.00000 0.00000 -0.00000 -0.00000 1.90224 A32 1.89015 0.00000 0.00000 0.00000 0.00000 1.89015 A33 1.92431 0.00000 0.00000 0.00000 0.00000 1.92431 A34 1.92629 -0.00000 0.00000 -0.00000 -0.00000 1.92629 A35 1.93096 -0.00000 0.00000 -0.00000 -0.00000 1.93095 A36 1.89643 -0.00000 0.00000 0.00000 0.00000 1.89643 A37 1.89567 -0.00000 0.00000 0.00000 0.00000 1.89567 A38 1.88930 0.00000 0.00000 0.00000 0.00000 1.88930 A39 1.98177 -0.00000 0.00000 0.00000 0.00000 1.98177 A40 2.14274 -0.00000 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2.09597 A59 2.09304 0.00000 0.00000 0.00000 0.00000 2.09304 A60 2.09057 -0.00000 0.00000 -0.00000 -0.00000 2.09057 A61 2.09303 -0.00000 0.00000 -0.00000 -0.00000 2.09303 A62 2.09958 0.00000 0.00000 0.00000 0.00000 2.09958 A63 2.10886 -0.00000 0.00000 -0.00000 -0.00000 2.10886 A64 2.08274 -0.00000 0.00000 -0.00000 -0.00000 2.08274 A65 2.09156 0.00000 0.00000 0.00000 0.00000 2.09156 A66 2.09976 0.00000 0.00000 0.00000 0.00000 2.09976 A67 2.14152 -0.00000 0.00000 -0.00000 -0.00000 2.14152 A68 2.04182 0.00000 0.00000 0.00000 0.00000 2.04182 A69 2.09510 0.00000 0.00000 -0.00000 -0.00000 2.09510 A70 2.08655 0.00000 0.00000 0.00000 0.00000 2.08655 A71 2.10154 -0.00000 0.00000 -0.00000 -0.00000 2.10154 A72 2.07013 0.00000 0.00000 0.00000 0.00000 2.07013 A73 2.07623 -0.00000 0.00000 -0.00000 -0.00000 2.07623 A74 2.13682 -0.00000 0.00000 0.00000 0.00000 2.13682 A75 2.06226 -0.00000 0.00000 -0.00000 -0.00000 2.06226 A76 2.10090 0.00000 0.00000 0.00000 0.00000 2.10090 A77 2.12003 0.00000 0.00000 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3.13882 -0.00000 0.00000 -0.00000 -0.00000 3.13882 D122 -0.00061 -0.00000 0.00000 -0.00000 -0.00000 -0.00061 D123 -0.00349 -0.00000 0.00000 -0.00000 -0.00000 -0.00349 D124 3.14026 -0.00000 0.00000 -0.00000 -0.00000 3.14026 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000137 0.000006 NO RMS Displacement 0.000021 0.000004 NO Predicted change in Energy=-9.797266D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965002 7.977807 6.696177 2 9 0 -2.000555 10.814031 2.790448 3 9 0 2.384591 9.355879 -0.047434 4 8 0 1.084289 8.430110 4.473324 5 7 0 1.112231 11.209733 5.093615 6 7 0 2.117107 10.937280 5.953589 7 7 0 2.694594 12.634678 4.573026 8 7 0 -0.488042 7.380428 6.491698 9 7 0 3.764719 4.202459 11.976113 10 6 0 3.038850 11.816505 5.601005 11 6 0 1.474415 12.219250 4.280180 12 6 0 -0.110570 10.438700 5.111382 13 6 0 -0.053997 9.196426 4.179092 14 6 0 -1.351649 8.342115 4.377330 15 6 0 -1.365901 7.116376 3.454368 16 6 0 -1.473549 7.894170 5.808170 17 6 0 -2.183208 7.277922 8.052647 18 6 0 -0.863213 7.031636 7.771602 19 6 0 2.980864 4.684898 11.265098 20 6 0 0.124512 6.436284 8.682369 21 6 0 -0.109835 6.366578 10.063975 22 6 0 0.820467 5.791115 10.913781 23 6 0 2.016710 5.277017 10.391876 24 6 0 2.266420 5.348572 9.014409 25 6 0 1.326439 5.923420 8.173220 26 6 0 0.067775 9.647530 2.727444 27 6 0 1.184458 9.289985 1.969983 28 6 0 1.297012 9.716450 0.655297 29 6 0 0.330564 10.498859 0.042113 30 6 0 -0.788113 10.862853 0.785097 31 6 0 -0.898400 10.436318 2.098821 32 1 0 3.991809 11.872397 6.110079 33 1 0 0.826376 12.616676 3.511539 34 1 0 0.907649 7.989447 5.327673 35 1 0 -2.211410 8.975226 4.141365 36 1 0 -2.733401 7.070026 8.959113 37 1 0 -1.019821 6.780984 10.485380 38 1 0 0.631579 5.744540 11.980854 39 1 0 3.191752 4.951493 8.610884 40 1 0 1.515250 5.972330 7.106717 41 1 0 1.959309 8.679504 2.416374 42 1 0 0.452549 10.813419 -0.988217 43 1 0 -1.576572 11.472908 0.358253 44 1 0 -0.940312 11.089423 4.830616 45 1 0 -0.256500 10.114575 6.143206 46 1 0 -0.483919 6.497374 3.634078 47 1 0 -2.259246 6.513438 3.636407 48 1 0 -1.368438 7.423866 2.405819 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.922301 0.000000 3 F 8.717427 5.423033 0.000000 4 O 4.641381 4.246341 4.794277 0.000000 5 N 5.444023 3.892377 5.611244 2.848131 0.000000 6 N 5.927710 5.193823 6.211655 3.089304 1.350393 7 N 7.630547 5.341982 5.674088 4.503489 2.192111 8 N 2.556170 5.270349 7.410444 2.765482 4.379393 9 N 9.349873 12.701485 13.154017 9.019400 10.173807 10 C 7.209802 5.856602 6.195772 4.069354 2.082660 11 C 6.598129 4.033530 5.268354 3.814064 1.346097 12 C 4.088442 3.016563 5.831956 2.422652 1.445700 13 C 4.036670 2.886879 4.882178 1.403391 2.499969 14 C 2.848277 3.008263 5.879264 2.439416 3.847987 15 C 3.715982 3.810017 5.598587 2.961013 5.058048 16 C 1.737811 4.232018 7.163096 2.934549 4.264951 17 C 1.714949 6.342568 9.528589 4.981528 5.922409 18 C 2.543481 6.357040 8.779958 4.077638 5.341394 19 C 8.189726 11.584494 12.253448 7.984473 9.173465 20 C 3.983259 7.641683 9.478474 4.755268 6.053145 21 C 4.700011 8.732632 10.835067 6.077786 7.046565 22 C 6.074502 9.958735 11.631951 6.965155 7.957442 23 C 6.765347 10.226371 11.213904 6.770573 8.005421 24 C 6.297210 9.317511 9.909060 5.613801 7.145487 25 C 4.981830 7.997575 8.971099 4.475641 6.121680 26 C 5.266550 2.375434 3.626658 2.358709 3.021611 27 C 6.424698 3.624939 2.348326 2.648798 3.667114 28 C 7.594727 4.078909 1.344125 4.034507 4.686438 29 C 7.841750 3.617567 2.352329 4.948076 5.160816 30 C 6.928435 2.343892 3.609727 4.798661 4.721754 31 C 5.608101 1.354903 4.068389 3.687029 3.689119 32 H 7.994283 6.931704 6.843316 4.793953 3.124786 33 H 6.784953 3.429438 5.072191 4.303358 2.136391 34 H 4.107355 4.782618 5.739362 0.977393 3.235256 35 H 2.844260 2.291428 6.230101 3.356930 4.116600 36 H 2.449200 7.253073 10.608339 6.045402 6.846031 37 H 4.424271 8.742957 11.364871 6.579644 7.295930 38 H 6.771314 10.820880 12.680479 7.986253 8.805307 39 H 7.122521 9.757402 9.747646 5.801860 7.474033 40 H 4.925763 7.377882 7.961535 3.627833 5.625424 41 H 6.561855 4.514052 2.590116 2.249200 3.779844 42 H 8.875262 4.505112 2.596590 5.992303 6.130329 43 H 7.369719 2.555279 4.509679 5.768242 5.451842 44 H 4.154738 2.315651 6.152684 3.361341 2.072819 45 H 3.493929 3.843430 6.773109 2.724637 2.043144 46 H 4.209977 4.652464 5.472928 2.626609 5.185005 47 H 3.464774 4.390634 6.573841 3.943765 5.962004 48 H 4.611187 3.469976 4.882249 3.361989 5.264101 6 7 8 9 10 6 N 0.000000 7 N 2.262875 0.000000 8 N 4.441571 6.435652 0.000000 9 N 9.183857 11.271787 7.633104 0.000000 10 C 1.321727 1.358182 5.736817 9.957037 0.000000 11 C 2.203814 1.321808 5.670647 11.346445 2.086681 12 C 2.433195 3.602928 3.376505 10.051522 3.472307 13 C 3.300470 4.419447 2.972270 10.015779 4.295619 14 C 4.609961 5.902243 2.478146 10.052635 5.731077 15 C 5.742539 6.941950 3.172654 10.365052 6.789778 16 C 4.708978 6.432061 1.304747 8.894475 5.982421 17 C 6.024089 8.037135 2.306655 7.760792 7.340243 18 C 5.238466 7.367696 1.378609 6.862937 6.544658 19 C 8.249272 10.395421 6.487260 1.163064 9.107422 20 C 5.628112 7.868425 2.462858 5.393499 6.850908 21 C 6.538032 8.792293 3.732573 4.832375 7.715829 22 C 7.264144 9.515875 4.877800 3.510128 8.333795 23 C 7.193542 9.404983 5.090139 2.592299 8.170808 24 C 6.373740 8.543802 4.252008 3.511433 7.354055 25 C 5.539920 7.737844 2.871016 4.834140 6.654103 26 C 4.033761 4.385135 4.429253 11.351390 4.667878 27 C 4.410502 4.499257 5.185515 11.517955 4.796498 28 C 5.498625 5.081130 6.535058 12.831778 5.648385 29 C 6.191082 5.538911 7.210539 13.923306 6.322364 30 C 5.929515 5.442152 6.691982 13.795940 6.224794 31 C 4.919703 4.885088 5.366956 12.576429 5.447214 32 H 2.100819 2.150900 6.355508 9.658668 1.081856 33 H 3.232641 2.148794 6.166631 12.291539 3.146614 34 H 3.247195 5.033968 1.916719 8.167367 4.388974 35 H 5.086243 6.135698 3.322265 10.948822 6.145619 36 H 6.893203 8.925594 3.350540 7.716916 8.192974 37 H 6.903060 9.111451 4.073281 5.635858 8.104715 38 H 8.093162 10.325016 5.836139 3.492077 9.130508 39 H 6.636696 8.693837 4.891990 3.494868 7.497409 40 H 5.132510 7.224771 2.524712 5.648324 6.224380 41 H 4.199326 4.564558 4.928021 10.709437 4.598701 42 H 7.139662 6.266672 8.283675 14.924782 7.149334 43 H 6.725916 6.112028 7.453351 14.709299 6.993327 44 H 3.260679 3.958119 4.089057 10.982974 4.117751 45 H 2.519287 4.186327 2.765975 9.227466 3.748316 46 H 5.644309 6.975031 2.990952 9.638833 6.676215 47 H 6.640193 7.930155 3.470089 10.544167 7.749321 48 H 6.089316 6.953961 4.179879 11.327722 6.994903 11 12 13 14 15 11 C 0.000000 12 C 2.524565 0.000000 13 C 3.388765 1.554223 0.000000 14 C 4.798776 2.544559 1.566221 0.000000 15 C 5.898193 3.919106 2.563772 1.534438 0.000000 16 C 5.452665 2.969489 2.522874 1.504266 2.481318 17 C 7.212935 4.789299 4.818570 3.915603 4.673142 18 C 6.675767 4.387634 4.271683 3.671104 4.347228 19 C 10.383878 8.973931 8.931727 8.921169 9.263583 20 C 7.392172 5.369036 5.284861 4.934025 5.478673 21 C 8.379493 6.411736 6.530161 6.146770 6.769550 22 C 9.260304 7.492311 7.597162 7.345126 7.885390 23 C 9.265069 7.684524 7.632056 7.544232 7.934376 24 C 8.381313 6.840549 6.600803 6.599562 6.872623 25 C 7.403724 5.641596 5.345206 5.237463 5.562320 26 C 3.317133 2.518117 1.524993 2.537911 2.998430 27 C 3.741882 3.586785 2.534302 3.622929 3.665010 28 C 4.408543 4.728596 3.809564 4.770506 4.656853 29 C 4.714802 5.088782 4.354173 5.125963 5.095358 30 C 4.378864 4.399513 3.851637 4.424459 4.636263 31 C 3.683399 3.113872 2.564737 3.127734 3.616362 32 H 3.131471 4.458968 5.220927 6.634595 7.640523 33 H 1.081069 2.860235 3.594273 4.874963 5.921373 34 H 4.394280 2.661276 1.923746 2.476278 3.072548 35 H 4.912053 2.737923 2.169051 1.093480 2.154570 36 H 8.130967 5.747369 5.877872 4.951786 5.672250 37 H 8.619771 6.563954 6.821763 6.313123 7.047510 38 H 10.096168 8.353178 8.558798 8.276120 8.864132 39 H 8.632760 7.298034 6.942271 7.075436 7.214470 40 H 6.856747 5.154912 4.629073 4.613518 4.790567 41 H 4.029726 3.826517 2.725396 3.862852 3.818091 42 H 5.547664 6.136988 5.438046 6.176696 6.058998 43 H 5.024646 5.080451 4.701002 5.099553 5.348802 44 H 2.722204 1.091211 2.189401 2.814671 4.226144 45 H 3.300997 1.091336 2.177555 2.731169 4.177298 46 H 6.082136 4.225621 2.786890 2.169896 1.092406 47 H 6.849157 4.711692 3.515118 2.171809 1.093040 48 H 5.881390 4.241642 2.830940 2.174930 1.092708 16 17 18 19 20 16 C 0.000000 17 C 2.433321 0.000000 18 C 2.229695 1.371871 0.000000 19 C 7.740755 6.611449 5.699879 0.000000 20 C 3.597256 2.535838 1.469538 4.230436 0.000000 21 C 4.722831 3.029004 2.502969 3.717952 1.403073 22 C 5.979349 4.406671 3.774514 2.452439 2.424829 23 C 6.327855 5.207200 4.270653 1.429236 2.801201 24 C 5.545034 4.944347 3.764555 2.452855 2.425106 25 C 4.161400 3.763886 2.486768 3.718974 1.402459 26 C 3.865336 6.248179 5.757878 10.295889 6.765829 27 C 4.872882 7.237980 6.553768 10.527728 7.370429 28 C 6.127708 8.531068 7.906743 11.862535 8.750321 29 C 6.579259 8.992338 8.555217 12.914397 9.549922 30 C 5.874876 8.222852 7.968382 12.735884 9.099138 31 C 4.533495 6.861066 6.616157 11.495571 7.771082 32 H 6.766652 7.938111 7.054421 8.902605 7.150104 33 H 5.732908 7.627683 7.224647 11.299230 8.088717 34 H 2.431061 4.181524 3.166408 7.104315 3.778836 35 H 2.119283 4.263773 4.332874 9.803785 5.702936 36 H 3.492117 1.080562 2.215685 6.607513 2.940388 37 H 4.829218 2.742008 2.729825 4.583341 2.163138 38 H 6.866913 5.070020 4.648529 2.674750 3.408171 39 H 6.187050 5.883375 4.634019 2.675892 3.408471 40 H 3.783201 4.034594 2.687245 4.593216 2.152228 41 H 4.889329 7.133894 6.273800 9.762191 6.903710 42 H 7.643478 10.059035 9.631591 13.931794 10.620130 43 H 6.520704 8.784623 8.671305 13.631089 9.876851 44 H 3.383726 5.143327 5.012084 9.889193 6.133642 45 H 2.554145 3.924891 3.538967 8.136074 4.485794 46 H 2.767143 4.797977 4.189082 8.574512 5.085190 47 H 2.690779 4.482565 4.395142 9.433941 5.581217 48 H 3.436310 5.707172 5.403770 10.242324 6.526814 21 22 23 24 25 21 C 0.000000 22 C 1.385203 0.000000 23 C 2.411816 1.402741 0.000000 24 C 2.790074 2.427806 1.401745 0.000000 25 C 2.415414 2.790016 2.411793 1.386223 0.000000 26 C 8.038711 9.080451 9.035665 7.927232 6.716376 27 C 8.702540 9.610728 9.366153 8.144281 7.059325 28 C 10.085836 10.994173 10.725087 9.481184 8.420636 29 C 10.849305 11.857320 11.714449 10.524975 9.383034 30 C 10.333157 11.441167 11.461187 10.366246 9.135300 31 C 8.979326 10.111178 10.192693 9.150224 7.887615 32 H 7.922804 8.373467 8.107641 7.346590 6.837476 33 H 9.103551 10.068838 10.130475 9.229336 8.171965 34 H 5.108966 6.003738 5.850935 4.734185 3.541327 35 H 6.804335 8.074433 8.403728 7.546531 6.171365 36 H 2.932347 4.252801 5.275533 5.288163 4.291227 37 H 1.085076 2.133079 3.389864 3.874911 3.403885 38 H 2.147336 1.084662 2.159171 3.410175 3.874649 39 H 3.874844 3.410468 2.158383 1.084778 2.148391 40 H 3.397309 3.874184 3.395171 2.143039 1.084191 41 H 8.253289 9.046860 8.671150 7.397532 6.413876 42 H 11.926510 12.923485 12.751662 11.541543 10.421503 43 H 11.064672 12.224882 12.327787 11.278525 10.014889 44 H 7.098099 8.256956 8.570628 7.793884 6.557344 45 H 5.425996 6.527676 6.827932 6.109314 4.918581 46 H 6.442098 7.429287 7.308231 6.150778 4.920430 47 H 6.779024 7.935147 8.090049 7.124708 5.812738 48 H 7.832579 8.935469 8.935619 7.822563 6.540383 26 27 28 29 30 26 C 0.000000 27 C 1.395910 0.000000 28 C 2.410304 1.386701 0.000000 29 C 2.829280 2.430473 1.386428 0.000000 30 C 2.445868 2.787276 2.383030 1.391386 0.000000 31 C 1.396727 2.380961 2.724299 2.396730 1.385629 32 H 5.638288 5.629429 6.454818 7.218832 7.226497 33 H 3.163244 3.683951 4.097673 4.094863 3.621596 34 H 3.196219 3.611385 4.996522 5.879398 5.636228 35 H 2.765112 4.043004 5.001110 5.058355 4.105295 36 H 7.302315 8.314190 9.602142 10.032829 9.218689 37 H 8.341793 9.146907 10.517376 11.167272 10.526673 38 H 10.058668 10.634538 12.020279 12.854093 12.391838 39 H 8.150268 8.182500 9.465000 10.601110 10.584255 40 H 5.897483 6.123912 7.462364 8.473582 8.317787 41 H 2.147496 1.082750 2.148322 3.405875 3.869937 42 H 3.913246 3.406977 2.148860 1.084163 2.164793 43 H 3.413056 3.871190 3.380956 2.164690 1.084449 44 H 2.742011 3.991972 4.931932 4.989354 4.054716 45 H 3.462761 4.491335 5.717433 6.141307 5.436162 46 H 3.324128 3.653952 4.733635 5.438518 5.221747 47 H 4.007963 4.727078 5.638552 5.958997 5.404777 48 H 2.666614 3.192120 3.927453 4.234300 3.845797 31 32 33 34 35 31 C 0.000000 32 H 6.485881 0.000000 33 H 3.118427 4.162490 0.000000 34 H 4.435591 5.020110 4.971539 0.000000 35 H 2.833861 7.123858 4.783825 3.479599 0.000000 36 H 7.858928 8.741179 8.550638 5.223977 5.207011 37 H 9.149348 8.377481 9.278912 5.637151 6.817706 38 H 11.045731 9.127309 10.908414 7.027136 8.943015 39 H 9.445613 7.402232 9.505439 5.022527 8.084627 40 H 7.129650 6.475911 7.585987 2.757343 5.630159 41 H 3.369530 5.288579 4.240784 3.171408 4.523045 42 H 3.390734 8.002100 4.862025 6.933427 6.065331 43 H 2.136356 8.015608 4.126207 6.557514 4.577485 44 H 2.809093 5.155181 2.682098 3.643059 2.561365 45 H 4.107627 4.597735 3.789300 2.556659 3.021119 46 H 4.247833 7.419811 6.259213 2.651604 3.062893 47 H 4.427759 8.597277 6.840042 3.881778 2.513497 48 H 3.064319 7.889437 5.745007 3.746690 2.475770 36 37 38 39 40 36 H 0.000000 37 H 2.312876 0.000000 38 H 4.712847 2.457189 0.000000 39 H 6.302133 4.959649 4.305822 0.000000 40 H 4.763123 4.300683 4.958828 2.472910 0.000000 41 H 8.210930 8.808431 10.092381 7.334094 5.433719 42 H 11.095614 12.250382 13.925603 11.576190 9.491757 43 H 9.731311 11.175099 13.144390 11.548666 9.238912 44 H 6.034502 7.109524 9.064465 8.308946 6.115151 45 H 4.830492 5.527203 7.346022 6.681115 4.607130 46 H 5.808967 6.878079 8.454571 6.377218 4.041234 47 H 5.372691 6.965356 8.864416 7.543108 5.155839 48 H 6.703282 8.112592 9.924792 8.087694 5.702724 41 42 43 44 45 41 H 0.000000 42 H 4.291289 0.000000 43 H 4.953930 2.522943 0.000000 44 H 4.477061 5.989579 4.533643 0.000000 45 H 4.567112 7.200578 6.087145 1.772236 0.000000 46 H 3.494833 6.393030 6.056472 4.767275 4.408127 47 H 4.896583 6.872468 5.984035 4.909721 4.823196 48 H 3.556774 5.130746 4.542091 4.415795 4.737550 46 47 48 46 H 0.000000 47 H 1.775401 0.000000 48 H 1.774650 1.771091 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2295883 0.0722156 0.0655257 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2349658971 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-53453.chk" B after Tr= 0.000014 0.000007 -0.000010 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40649283. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 2923. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 2273 260. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 2923. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2210 1155. Error on total polarization charges = 0.00935 SCF Done: E(RAPF) = -1794.20712089 A.U. after 4 cycles NFock= 4 Conv=0.30D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000021 0.000000204 0.000000057 2 9 0.000000146 0.000000868 0.000000441 3 9 -0.000000084 0.000000704 0.000000151 4 8 -0.000000063 0.000000145 -0.000000090 5 7 0.000000488 -0.000000181 0.000000506 6 7 0.000000235 -0.000000313 0.000000461 7 7 0.000000564 -0.000000191 0.000000643 8 7 -0.000000022 -0.000000133 -0.000000219 9 7 -0.000000417 -0.000001660 -0.000000842 10 6 0.000000447 -0.000000422 0.000000443 11 6 0.000000444 0.000000137 0.000000630 12 6 0.000000361 0.000000255 0.000000360 13 6 0.000000074 0.000000147 0.000000266 14 6 -0.000000066 0.000000362 0.000000023 15 6 -0.000000310 0.000000623 -0.000000191 16 6 -0.000000229 0.000000257 -0.000000039 17 6 -0.000000120 -0.000000096 -0.000000189 18 6 -0.000000190 -0.000000193 -0.000000202 19 6 -0.000000445 -0.000001390 -0.000000805 20 6 -0.000000212 -0.000000536 -0.000000434 21 6 -0.000000200 -0.000000779 -0.000000343 22 6 -0.000000313 -0.000001023 -0.000000484 23 6 -0.000000247 -0.000001166 -0.000000587 24 6 -0.000000338 -0.000000908 -0.000000620 25 6 -0.000000322 -0.000000587 -0.000000521 26 6 0.000000115 0.000000517 0.000000286 27 6 0.000000101 0.000000453 0.000000076 28 6 0.000000034 0.000000807 -0.000000008 29 6 0.000000118 0.000000946 0.000000465 30 6 0.000000249 0.000000973 0.000000459 31 6 0.000000170 0.000000869 0.000000117 32 1 0.000000505 -0.000000657 0.000000510 33 1 0.000000533 0.000000282 0.000000720 34 1 -0.000000083 -0.000000061 -0.000000125 35 1 0.000000053 0.000000590 0.000000176 36 1 -0.000000135 -0.000000182 -0.000000217 37 1 -0.000000103 -0.000000731 -0.000000274 38 1 -0.000000233 -0.000001211 -0.000000505 39 1 -0.000000412 -0.000000963 -0.000000725 40 1 -0.000000300 -0.000000467 -0.000000479 41 1 -0.000000033 0.000000278 0.000000041 42 1 0.000000156 0.000001125 0.000000449 43 1 0.000000315 0.000001165 0.000000588 44 1 0.000000351 0.000000264 0.000000557 45 1 0.000000248 -0.000000027 0.000000285 46 1 -0.000000300 0.000000433 -0.000000331 47 1 -0.000000312 0.000000693 -0.000000303 48 1 -0.000000237 0.000000780 -0.000000179 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001660 RMS 0.000000499 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000330 RMS 0.000000048 Search for a local minimum. Step number 141 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 141 DE= -1.36D-12 DEPred=-9.80D-12 R= 1.39D-01 Trust test= 1.39D-01 RLast= 6.40D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 -1 -1 0 -1 0 0 ITU= -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 ITU= 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 ITU= 0 0 -1 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 -1 0 0 0 -1 ITU= -1 0 -1 0 -1 0 -1 -1 0 0 0 -1 -1 0 0 0 -1 0 -1 0 Eigenvalues --- 0.00222 0.00286 0.00302 0.00402 0.00504 Eigenvalues --- 0.00813 0.00948 0.01268 0.01473 0.01637 Eigenvalues --- 0.01795 0.01929 0.02049 0.02068 0.02079 Eigenvalues --- 0.02129 0.02143 0.02154 0.02175 0.02186 Eigenvalues --- 0.02195 0.02202 0.02213 0.02229 0.02234 Eigenvalues --- 0.02255 0.02268 0.02290 0.02305 0.02413 Eigenvalues --- 0.02476 0.02502 0.03123 0.04586 0.04694 Eigenvalues --- 0.04884 0.05088 0.05497 0.05563 0.05582 Eigenvalues --- 0.05801 0.06104 0.06284 0.06627 0.07318 Eigenvalues --- 0.07400 0.08459 0.08638 0.09900 0.12600 Eigenvalues --- 0.15078 0.15507 0.15784 0.15944 0.15959 Eigenvalues --- 0.15994 0.16001 0.16002 0.16011 0.16021 Eigenvalues --- 0.16026 0.16121 0.16191 0.16967 0.18637 Eigenvalues --- 0.19119 0.19349 0.20690 0.21998 0.22062 Eigenvalues --- 0.22355 0.22818 0.23015 0.23409 0.23760 Eigenvalues --- 0.23982 0.24477 0.24678 0.24852 0.24981 Eigenvalues --- 0.25087 0.25173 0.25808 0.26404 0.26583 Eigenvalues --- 0.27226 0.28521 0.29405 0.30088 0.31096 Eigenvalues --- 0.32188 0.33623 0.34445 0.34502 0.34532 Eigenvalues --- 0.34671 0.34741 0.34816 0.34997 0.35354 Eigenvalues --- 0.35415 0.35439 0.35466 0.35496 0.35577 Eigenvalues --- 0.35686 0.35982 0.36126 0.36543 0.37110 Eigenvalues --- 0.39627 0.40892 0.41299 0.42137 0.42340 Eigenvalues --- 0.42872 0.44216 0.45320 0.45568 0.46570 Eigenvalues --- 0.46785 0.46879 0.47225 0.47366 0.47549 Eigenvalues --- 0.47935 0.48504 0.49181 0.51298 0.51475 Eigenvalues --- 0.52637 0.53756 0.54057 0.56218 0.59269 Eigenvalues --- 0.65091 0.67583 1.26679 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 141 140 139 138 137 136 135 134 133 132 RFO step: Lambda=-2.61774853D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.21648125D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001384 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28399 -0.00000 0.00000 -0.00000 -0.00000 3.28399 R2 3.24078 -0.00000 0.00000 -0.00000 -0.00000 3.24078 R3 2.56039 0.00000 0.00000 0.00000 0.00000 2.56040 R4 2.54003 -0.00000 0.00000 -0.00000 -0.00000 2.54003 R5 2.65202 -0.00000 0.00000 -0.00000 -0.00000 2.65202 R6 1.84701 -0.00000 0.00000 0.00000 0.00000 1.84701 R7 2.55187 -0.00000 0.00000 -0.00000 -0.00000 2.55187 R8 2.54375 0.00000 0.00000 0.00000 0.00000 2.54375 R9 2.73198 -0.00000 0.00000 -0.00000 -0.00000 2.73198 R10 2.49770 0.00000 0.00000 0.00000 0.00000 2.49770 R11 2.56659 0.00000 0.00000 -0.00000 -0.00000 2.56659 R12 2.49785 -0.00000 0.00000 -0.00000 -0.00000 2.49785 R13 2.46561 0.00000 0.00000 0.00000 0.00000 2.46561 R14 2.60519 -0.00000 0.00000 0.00000 0.00000 2.60519 R15 2.19787 0.00000 0.00000 0.00000 0.00000 2.19787 R16 2.04441 0.00000 0.00000 0.00000 0.00000 2.04441 R17 2.04293 -0.00000 0.00000 -0.00000 -0.00000 2.04293 R18 2.93706 0.00000 0.00000 0.00000 0.00000 2.93706 R19 2.06209 -0.00000 0.00000 -0.00000 -0.00000 2.06209 R20 2.06233 -0.00000 0.00000 -0.00000 -0.00000 2.06233 R21 2.95973 0.00000 0.00000 0.00000 0.00000 2.95973 R22 2.88182 0.00000 0.00000 0.00000 0.00000 2.88182 R23 2.89967 0.00000 0.00000 0.00000 0.00000 2.89967 R24 2.84265 -0.00000 0.00000 0.00000 0.00000 2.84265 R25 2.06638 -0.00000 0.00000 -0.00000 -0.00000 2.06638 R26 2.06435 0.00000 0.00000 0.00000 0.00000 2.06435 R27 2.06555 -0.00000 0.00000 -0.00000 -0.00000 2.06555 R28 2.06492 0.00000 0.00000 0.00000 0.00000 2.06492 R29 2.59246 0.00000 0.00000 0.00000 0.00000 2.59246 R30 2.04197 -0.00000 0.00000 -0.00000 -0.00000 2.04197 R31 2.77702 -0.00000 0.00000 -0.00000 -0.00000 2.77702 R32 2.70086 -0.00000 0.00000 -0.00000 -0.00000 2.70086 R33 2.65142 0.00000 0.00000 0.00000 0.00000 2.65142 R34 2.65026 0.00000 0.00000 -0.00000 -0.00000 2.65026 R35 2.61765 -0.00000 0.00000 -0.00000 -0.00000 2.61765 R36 2.05050 -0.00000 0.00000 -0.00000 -0.00000 2.05050 R37 2.65080 0.00000 0.00000 0.00000 0.00000 2.65080 R38 2.04971 0.00000 0.00000 0.00000 0.00000 2.04971 R39 2.64891 0.00000 0.00000 -0.00000 -0.00000 2.64891 R40 2.61958 0.00000 0.00000 0.00000 0.00000 2.61958 R41 2.04993 0.00000 0.00000 0.00000 0.00000 2.04993 R42 2.04882 -0.00000 0.00000 -0.00000 -0.00000 2.04882 R43 2.63789 0.00000 0.00000 0.00000 0.00000 2.63789 R44 2.63943 0.00000 0.00000 0.00000 0.00000 2.63943 R45 2.62049 0.00000 0.00000 0.00000 0.00000 2.62049 R46 2.04610 0.00000 0.00000 0.00000 0.00000 2.04610 R47 2.61997 -0.00000 0.00000 -0.00000 -0.00000 2.61997 R48 2.62934 -0.00000 0.00000 -0.00000 -0.00000 2.62934 R49 2.04877 -0.00000 0.00000 -0.00000 -0.00000 2.04877 R50 2.61846 -0.00000 0.00000 -0.00000 -0.00000 2.61846 R51 2.04931 -0.00000 0.00000 -0.00000 -0.00000 2.04931 A1 1.56409 0.00000 0.00000 0.00000 0.00000 1.56409 A2 1.85758 -0.00000 0.00000 -0.00000 -0.00000 1.85758 A3 1.91338 0.00000 0.00000 0.00000 0.00000 1.91338 A4 2.11061 -0.00000 0.00000 -0.00000 -0.00000 2.11061 A5 2.25878 -0.00000 0.00000 -0.00000 -0.00000 2.25878 A6 1.78734 -0.00000 0.00000 -0.00000 -0.00000 1.78733 A7 1.78476 -0.00000 0.00000 0.00000 0.00000 1.78476 A8 1.96107 -0.00000 0.00000 -0.00000 -0.00000 1.96107 A9 2.01072 0.00000 0.00000 0.00000 0.00000 2.01072 A10 2.12132 -0.00000 0.00000 -0.00000 -0.00000 2.12132 A11 2.15113 -0.00000 0.00000 0.00000 0.00000 2.15113 A12 1.92858 -0.00000 0.00000 -0.00000 -0.00000 1.92858 A13 2.14607 0.00000 0.00000 0.00000 0.00000 2.14607 A14 2.20848 0.00000 0.00000 0.00000 0.00000 2.20848 A15 1.96939 -0.00000 0.00000 -0.00000 -0.00000 1.96939 A16 1.89858 0.00000 0.00000 0.00000 0.00000 1.89858 A17 1.85784 0.00000 0.00000 -0.00000 -0.00000 1.85784 A18 1.92835 0.00000 0.00000 0.00000 0.00000 1.92835 A19 1.91199 0.00000 0.00000 -0.00000 -0.00000 1.91199 A20 1.89515 -0.00000 0.00000 -0.00000 -0.00000 1.89515 A21 1.91794 -0.00000 0.00000 -0.00000 -0.00000 1.91794 A22 1.92584 -0.00000 0.00000 0.00000 0.00000 1.92584 A23 1.87165 -0.00000 0.00000 -0.00000 -0.00000 1.87164 A24 1.90699 0.00000 0.00000 0.00000 0.00000 1.90699 A25 1.91502 0.00000 0.00000 0.00000 0.00000 1.91502 A26 1.92623 0.00000 0.00000 0.00000 0.00000 1.92623 A27 1.94689 -0.00000 0.00000 -0.00000 -0.00000 1.94689 A28 1.92833 0.00000 0.00000 0.00000 0.00000 1.92833 A29 1.88421 0.00000 0.00000 -0.00000 -0.00000 1.88421 A30 1.91082 0.00000 0.00000 -0.00000 -0.00000 1.91082 A31 1.90224 0.00000 0.00000 0.00000 0.00000 1.90224 A32 1.89015 -0.00000 0.00000 -0.00000 -0.00000 1.89015 A33 1.92431 -0.00000 0.00000 -0.00000 -0.00000 1.92431 A34 1.92629 0.00000 0.00000 0.00000 0.00000 1.92629 A35 1.93095 0.00000 0.00000 0.00000 0.00000 1.93096 A36 1.89643 -0.00000 0.00000 -0.00000 -0.00000 1.89643 A37 1.89567 -0.00000 0.00000 -0.00000 -0.00000 1.89567 A38 1.88930 -0.00000 0.00000 -0.00000 -0.00000 1.88930 A39 1.98177 0.00000 0.00000 0.00000 0.00000 1.98177 A40 2.14274 0.00000 0.00000 0.00000 0.00000 2.14274 A41 2.15838 -0.00000 0.00000 -0.00000 -0.00000 2.15838 A42 1.92822 0.00000 0.00000 0.00000 0.00000 1.92822 A43 2.10590 -0.00000 0.00000 -0.00000 -0.00000 2.10590 A44 2.24879 0.00000 0.00000 0.00000 0.00000 2.24879 A45 1.98955 0.00000 0.00000 -0.00000 -0.00000 1.98955 A46 2.08861 -0.00000 0.00000 -0.00000 -0.00000 2.08860 A47 2.20493 0.00000 0.00000 0.00000 0.00000 2.20493 A48 2.11548 0.00000 0.00000 0.00000 0.00000 2.11548 A49 2.09345 0.00000 0.00000 0.00000 0.00000 2.09345 A50 2.07426 -0.00000 0.00000 -0.00000 -0.00000 2.07426 A51 2.10897 0.00000 0.00000 0.00000 0.00000 2.10897 A52 2.09847 0.00000 0.00000 0.00000 0.00000 2.09847 A53 2.07560 -0.00000 0.00000 -0.00000 -0.00000 2.07560 A54 2.09063 -0.00000 0.00000 0.00000 0.00000 2.09063 A55 2.09951 -0.00000 0.00000 -0.00000 -0.00000 2.09951 A56 2.09301 0.00000 0.00000 0.00000 0.00000 2.09301 A57 2.09417 0.00000 0.00000 0.00000 0.00000 2.09417 A58 2.09597 0.00000 0.00000 0.00000 0.00000 2.09597 A59 2.09304 -0.00000 0.00000 -0.00000 -0.00000 2.09304 A60 2.09057 0.00000 0.00000 0.00000 0.00000 2.09057 A61 2.09303 0.00000 0.00000 0.00000 0.00000 2.09303 A62 2.09958 -0.00000 0.00000 -0.00000 -0.00000 2.09958 A63 2.10886 0.00000 0.00000 0.00000 0.00000 2.10886 A64 2.08274 0.00000 0.00000 0.00000 0.00000 2.08274 A65 2.09156 -0.00000 0.00000 -0.00000 -0.00000 2.09156 A66 2.09976 -0.00000 0.00000 -0.00000 -0.00000 2.09976 A67 2.14152 0.00000 0.00000 0.00000 0.00000 2.14152 A68 2.04182 -0.00000 0.00000 -0.00000 -0.00000 2.04182 A69 2.09510 0.00000 0.00000 0.00000 0.00000 2.09510 A70 2.08655 -0.00000 0.00000 -0.00000 -0.00000 2.08655 A71 2.10154 0.00000 0.00000 0.00000 0.00000 2.10154 A72 2.07013 -0.00000 0.00000 -0.00000 -0.00000 2.07013 A73 2.07623 0.00000 0.00000 0.00000 0.00000 2.07623 A74 2.13682 -0.00000 0.00000 -0.00000 -0.00000 2.13682 A75 2.06226 0.00000 0.00000 0.00000 0.00000 2.06226 A76 2.10090 -0.00000 0.00000 -0.00000 -0.00000 2.10090 A77 2.12003 -0.00000 0.00000 -0.00000 -0.00000 2.12003 A78 2.08259 0.00000 0.00000 0.00000 0.00000 2.08259 A79 2.11945 -0.00000 0.00000 -0.00000 -0.00000 2.11945 A80 2.08114 -0.00000 0.00000 0.00000 0.00000 2.08114 A81 2.08334 0.00000 0.00000 0.00000 0.00000 2.08334 A82 2.05206 -0.00000 0.00000 -0.00000 -0.00000 2.05206 A83 2.14778 -0.00000 0.00000 -0.00000 -0.00000 2.14778 A84 3.14103 0.00000 0.00000 -0.00000 -0.00000 3.14103 A85 3.14245 -0.00000 0.00000 -0.00000 -0.00000 3.14245 D1 0.00082 -0.00000 0.00000 0.00000 0.00000 0.00082 D2 3.11686 -0.00000 0.00000 -0.00000 -0.00000 3.11686 D3 0.00676 0.00000 0.00000 0.00000 0.00000 0.00676 D4 -3.11186 0.00000 0.00000 -0.00000 -0.00000 -3.11186 D5 1.27052 0.00000 0.00000 -0.00000 -0.00000 1.27052 D6 -0.83348 -0.00000 0.00000 -0.00000 -0.00000 -0.83348 D7 -2.93207 0.00000 0.00000 -0.00000 -0.00000 -2.93207 D8 0.00187 -0.00000 0.00000 -0.00000 -0.00000 0.00186 D9 3.11518 -0.00000 0.00000 -0.00000 -0.00000 3.11518 D10 -0.00285 0.00000 0.00000 0.00000 0.00000 -0.00285 D11 -3.13384 0.00000 0.00000 0.00000 0.00000 -3.13384 D12 -3.11304 0.00000 0.00000 0.00000 0.00000 -3.11304 D13 0.03915 0.00000 0.00000 0.00000 0.00000 0.03915 D14 -1.56341 0.00000 0.00000 -0.00000 -0.00000 -1.56341 D15 2.57340 -0.00000 0.00000 -0.00000 -0.00000 2.57340 D16 0.53431 -0.00000 0.00000 -0.00000 -0.00000 0.53431 D17 1.54370 0.00000 0.00000 -0.00000 -0.00000 1.54370 D18 -0.60267 -0.00000 0.00000 -0.00000 -0.00000 -0.60268 D19 -2.64176 -0.00000 0.00000 -0.00000 -0.00000 -2.64176 D20 -0.00034 0.00000 0.00000 0.00000 0.00000 -0.00034 D21 3.13367 0.00000 0.00000 0.00000 0.00000 3.13368 D22 -0.00129 -0.00000 0.00000 -0.00000 -0.00000 -0.00129 D23 -3.13516 -0.00000 0.00000 -0.00000 -0.00000 -3.13516 D24 0.00243 -0.00000 0.00000 -0.00000 -0.00000 0.00243 D25 3.13295 0.00000 0.00000 0.00000 0.00000 3.13295 D26 -0.00822 0.00000 0.00000 -0.00000 -0.00000 -0.00822 D27 -3.12400 0.00000 0.00000 0.00000 0.00000 -3.12400 D28 0.01375 0.00000 0.00000 0.00000 0.00000 0.01375 D29 3.14111 0.00000 0.00000 0.00000 0.00000 3.14111 D30 0.92107 -0.00000 0.00000 0.00000 0.00000 0.92107 D31 3.03642 -0.00000 0.00000 0.00000 0.00000 3.03642 D32 -1.13276 0.00000 0.00000 0.00000 0.00000 -1.13276 D33 3.05077 -0.00000 0.00000 0.00000 0.00000 3.05077 D34 -1.11706 -0.00000 0.00000 0.00000 0.00000 -1.11706 D35 0.99694 0.00000 0.00000 0.00000 0.00000 0.99694 D36 -1.14529 -0.00000 0.00000 0.00000 0.00000 -1.14529 D37 0.97006 -0.00000 0.00000 0.00000 0.00000 0.97006 D38 3.08406 0.00000 0.00000 0.00000 0.00000 3.08406 D39 -1.05488 0.00000 0.00000 -0.00000 -0.00000 -1.05489 D40 1.07487 0.00000 0.00000 -0.00000 -0.00000 1.07487 D41 3.13880 0.00000 0.00000 -0.00000 -0.00000 3.13880 D42 3.11775 0.00000 0.00000 -0.00000 -0.00000 3.11775 D43 -1.03568 0.00000 0.00000 -0.00000 -0.00000 -1.03568 D44 1.02825 0.00000 0.00000 -0.00000 -0.00000 1.02825 D45 1.01057 -0.00000 0.00000 -0.00000 -0.00000 1.01057 D46 3.14033 -0.00000 0.00000 -0.00000 -0.00000 3.14033 D47 -1.07893 -0.00000 0.00000 -0.00000 -0.00000 -1.07893 D48 -0.01249 0.00000 0.00000 -0.00000 -0.00000 -0.01249 D49 -3.14008 0.00000 0.00000 -0.00000 -0.00000 -3.14008 D50 2.06998 -0.00000 0.00000 -0.00000 -0.00000 2.06998 D51 -1.05761 -0.00000 0.00000 -0.00000 -0.00000 -1.05761 D52 -2.11083 0.00000 0.00000 -0.00000 -0.00000 -2.11083 D53 1.04477 0.00000 0.00000 -0.00000 -0.00000 1.04477 D54 1.00718 -0.00000 0.00000 -0.00000 -0.00000 1.00718 D55 3.10242 -0.00000 0.00000 -0.00000 -0.00000 3.10242 D56 -1.09012 -0.00000 0.00000 -0.00000 -0.00000 -1.09013 D57 -1.13264 0.00000 0.00000 -0.00000 -0.00000 -1.13264 D58 0.96261 0.00000 0.00000 -0.00000 -0.00000 0.96261 D59 3.05324 0.00000 0.00000 -0.00000 -0.00000 3.05324 D60 3.08600 0.00000 0.00000 -0.00000 -0.00000 3.08599 D61 -1.10194 -0.00000 0.00000 -0.00000 -0.00000 -1.10194 D62 0.98869 0.00000 0.00000 -0.00000 -0.00000 0.98869 D63 2.36177 0.00000 0.00000 0.00001 0.00001 2.36178 D64 -0.80795 0.00000 0.00000 0.00000 0.00000 -0.80795 D65 -1.77058 0.00000 0.00000 0.00001 0.00001 -1.77057 D66 1.34288 0.00000 0.00000 0.00000 0.00000 1.34288 D67 0.30148 0.00000 0.00000 0.00001 0.00001 0.30148 D68 -2.86825 0.00000 0.00000 0.00000 0.00000 -2.86825 D69 -0.01286 -0.00000 0.00000 -0.00000 -0.00000 -0.01286 D70 -3.13910 -0.00000 0.00000 -0.00000 -0.00000 -3.13910 D71 3.10336 -0.00000 0.00000 0.00000 0.00000 3.10336 D72 -0.02288 0.00000 0.00000 0.00000 0.00000 -0.02288 D73 2.86911 0.00000 0.00000 0.00002 0.00002 2.86913 D74 -0.27393 0.00000 0.00000 0.00002 0.00002 -0.27391 D75 -0.28862 0.00000 0.00000 0.00002 0.00002 -0.28860 D76 2.85152 0.00000 0.00000 0.00002 0.00002 2.85154 D77 3.12972 0.00000 0.00000 0.00000 0.00000 3.12972 D78 -0.03088 0.00000 0.00000 0.00000 0.00000 -0.03088 D79 -0.01044 -0.00000 0.00000 0.00000 0.00000 -0.01044 D80 3.11215 0.00000 0.00000 0.00000 0.00000 3.11215 D81 -3.13286 -0.00000 0.00000 -0.00000 -0.00000 -3.13286 D82 0.00039 -0.00000 0.00000 -0.00000 -0.00000 0.00039 D83 0.00732 -0.00000 0.00000 -0.00000 -0.00000 0.00732 D84 3.14057 0.00000 0.00000 -0.00000 -0.00000 3.14057 D85 0.00632 0.00000 0.00000 -0.00000 -0.00000 0.00632 D86 3.13841 0.00000 0.00000 0.00000 0.00000 3.13841 D87 -3.11651 0.00000 0.00000 -0.00000 -0.00000 -3.11651 D88 0.01558 -0.00000 0.00000 -0.00000 -0.00000 0.01558 D89 3.13927 -0.00000 0.00000 -0.00000 -0.00000 3.13927 D90 0.00104 -0.00000 0.00000 -0.00000 -0.00000 0.00104 D91 0.00714 -0.00000 0.00000 -0.00000 -0.00000 0.00714 D92 -3.13109 -0.00000 0.00000 -0.00000 -0.00000 -3.13109 D93 3.14085 0.00000 0.00000 0.00000 0.00000 3.14085 D94 0.00279 -0.00000 0.00000 0.00000 0.00000 0.00279 D95 -0.00411 -0.00000 0.00000 0.00000 0.00000 -0.00411 D96 3.14101 -0.00000 0.00000 0.00000 0.00000 3.14101 D97 -0.00013 0.00000 0.00000 0.00000 0.00000 -0.00013 D98 -3.13335 -0.00000 0.00000 0.00000 0.00000 -3.13335 D99 3.13792 0.00000 0.00000 0.00000 0.00000 3.13792 D100 0.00470 -0.00000 0.00000 0.00000 0.00000 0.00470 D101 -3.12829 0.00000 0.00000 0.00000 0.00000 -3.12829 D102 0.01275 -0.00000 0.00000 0.00000 0.00000 0.01275 D103 0.00008 0.00000 0.00000 0.00000 0.00000 0.00008 D104 3.14111 0.00000 0.00000 0.00000 0.00000 3.14111 D105 -0.01083 -0.00000 0.00000 -0.00000 -0.00000 -0.01083 D106 3.12856 -0.00000 0.00000 -0.00000 -0.00000 3.12856 D107 -3.13885 -0.00000 0.00000 -0.00000 -0.00000 -3.13886 D108 0.00054 -0.00000 0.00000 -0.00000 -0.00000 0.00054 D109 3.14109 -0.00000 0.00000 -0.00000 -0.00000 3.14109 D110 -0.00063 -0.00000 0.00000 -0.00000 -0.00000 -0.00063 D111 0.00006 0.00000 0.00000 0.00000 0.00000 0.00006 D112 3.14153 -0.00000 0.00000 0.00000 0.00000 3.14153 D113 -3.14116 -0.00000 0.00000 -0.00000 -0.00000 -3.14116 D114 0.00016 -0.00000 0.00000 -0.00000 -0.00000 0.00016 D115 0.00055 -0.00000 0.00000 -0.00000 -0.00000 0.00055 D116 -3.14131 -0.00000 0.00000 -0.00000 -0.00000 -3.14131 D117 0.00006 0.00000 0.00000 0.00000 0.00000 0.00006 D118 -3.14080 0.00000 0.00000 0.00000 0.00000 -3.14080 D119 -3.14126 -0.00000 0.00000 0.00000 0.00000 -3.14126 D120 0.00106 0.00000 0.00000 0.00000 0.00000 0.00106 D121 3.13882 0.00000 0.00000 0.00000 0.00000 3.13882 D122 -0.00061 0.00000 0.00000 0.00000 0.00000 -0.00061 D123 -0.00349 0.00000 0.00000 0.00000 0.00000 -0.00349 D124 3.14026 0.00000 0.00000 0.00000 0.00000 3.14026 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000090 0.000006 NO RMS Displacement 0.000014 0.000004 NO Predicted change in Energy=-4.773992D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965007 7.977804 6.696179 2 9 0 -2.000555 10.814037 2.790446 3 9 0 2.384591 9.355872 -0.047432 4 8 0 1.084285 8.430107 4.473323 5 7 0 1.112236 11.209730 5.093614 6 7 0 2.117112 10.937275 5.953587 7 7 0 2.694603 12.634667 4.573018 8 7 0 -0.488045 7.380431 6.491700 9 7 0 3.764726 4.202471 11.976112 10 6 0 3.038857 11.816495 5.600998 11 6 0 1.474421 12.219244 4.280176 12 6 0 -0.110567 10.438701 5.111384 13 6 0 -0.053999 9.196426 4.179093 14 6 0 -1.351653 8.342118 4.377332 15 6 0 -1.365909 7.116380 3.454369 16 6 0 -1.473553 7.894172 5.808172 17 6 0 -2.183212 7.277918 8.052647 18 6 0 -0.863215 7.031636 7.771603 19 6 0 2.980869 4.684907 11.265098 20 6 0 0.124510 6.436284 8.682369 21 6 0 -0.109846 6.366556 10.063973 22 6 0 0.820457 5.791096 10.913778 23 6 0 2.016713 5.277023 10.391876 24 6 0 2.266432 5.348600 9.014412 25 6 0 1.326449 5.923445 8.173223 26 6 0 0.067773 9.647529 2.727445 27 6 0 1.184455 9.289981 1.969985 28 6 0 1.297012 9.716446 0.655299 29 6 0 0.330566 10.498858 0.042114 30 6 0 -0.788110 10.862855 0.785097 31 6 0 -0.898399 10.436320 2.098821 32 1 0 3.991818 11.872384 6.110069 33 1 0 0.826382 12.616671 3.511536 34 1 0 0.907645 7.989446 5.327673 35 1 0 -2.211413 8.975231 4.141369 36 1 0 -2.733405 7.070020 8.959112 37 1 0 -1.019842 6.780941 10.485377 38 1 0 0.631562 5.744503 11.980849 39 1 0 3.191773 4.951540 8.610889 40 1 0 1.515268 5.972371 7.106722 41 1 0 1.959305 8.679499 2.416377 42 1 0 0.452554 10.813418 -0.988216 43 1 0 -1.576567 11.472911 0.358251 44 1 0 -0.940309 11.089425 4.830621 45 1 0 -0.256495 10.114575 6.143208 46 1 0 -0.483927 6.497377 3.634077 47 1 0 -2.259254 6.513443 3.636411 48 1 0 -1.368449 7.423870 2.405821 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.922310 0.000000 3 F 8.717428 5.423033 0.000000 4 O 4.641382 4.246343 4.794274 0.000000 5 N 5.444030 3.892380 5.611241 2.848130 0.000000 6 N 5.927718 5.193826 6.211650 3.089304 1.350393 7 N 7.630555 5.341981 5.674078 4.503486 2.192111 8 N 2.556170 5.270352 7.410441 2.765481 4.379392 9 N 9.349873 12.701485 13.154008 9.019396 10.173798 10 C 7.209810 5.856603 6.195764 4.069352 2.082660 11 C 6.598136 4.033530 5.268349 3.814062 1.346097 12 C 4.088449 3.016568 5.831955 2.422651 1.445700 13 C 4.036672 2.886881 4.882178 1.403391 2.499969 14 C 2.848277 3.008266 5.879265 2.439416 3.847987 15 C 3.715978 3.810018 5.598588 2.961013 5.058047 16 C 1.737810 4.232023 7.163095 2.934549 4.264952 17 C 1.714949 6.342575 9.528588 4.981529 5.922414 18 C 2.543481 6.357045 8.779956 4.077638 5.341395 19 C 8.189727 11.584496 12.253439 7.984470 9.173457 20 C 3.983259 7.641687 9.478469 4.755267 6.053143 21 C 4.700010 8.732643 10.835069 6.077792 7.046579 22 C 6.074502 9.958744 11.631950 6.965160 7.957452 23 C 6.765347 10.226373 11.213897 6.770570 8.005415 24 C 6.297211 9.317506 9.909046 5.613790 7.145465 25 C 4.981831 7.997571 8.971086 4.475630 6.121658 26 C 5.266553 2.375434 3.626658 2.358708 3.021610 27 C 6.424699 3.624940 2.348326 2.648796 3.667112 28 C 7.594729 4.078909 1.344125 4.034505 4.686436 29 C 7.841754 3.617567 2.352329 4.948074 5.160814 30 C 6.928441 2.343892 3.609727 4.798660 4.721754 31 C 5.608107 1.354903 4.068389 3.687030 3.689120 32 H 7.994291 6.931705 6.843306 4.793950 3.124786 33 H 6.784959 3.429437 5.072186 4.303355 2.136391 34 H 4.107356 4.782621 5.739359 0.977393 3.235255 35 H 2.844261 2.291432 6.230103 3.356930 4.116600 36 H 2.449199 7.253080 10.608338 6.045403 6.846037 37 H 4.424270 8.742975 11.364879 6.579657 7.295959 38 H 6.771313 10.820893 12.680482 7.986261 8.805325 39 H 7.122522 9.757392 9.747625 5.801843 7.473997 40 H 4.925766 7.377871 7.961515 3.627810 5.625386 41 H 6.561854 4.514052 2.590116 2.249196 3.779841 42 H 8.875266 4.505112 2.596590 5.992301 6.130327 43 H 7.369726 2.555279 4.509679 5.768241 5.451842 44 H 4.154744 2.315659 6.152687 3.361341 2.072819 45 H 3.493938 3.843437 6.773107 2.724635 2.043143 46 H 4.209974 4.652464 5.472924 2.626608 5.185003 47 H 3.464768 4.390636 6.573842 3.943765 5.962005 48 H 4.611183 3.469974 4.882252 3.361991 5.264101 6 7 8 9 10 6 N 0.000000 7 N 2.262876 0.000000 8 N 4.441570 6.435649 0.000000 9 N 9.183846 11.271774 7.633104 0.000000 10 C 1.321727 1.358182 5.736816 9.957024 0.000000 11 C 2.203814 1.321808 5.670645 11.346434 2.086681 12 C 2.433194 3.602927 3.376503 10.051515 3.472307 13 C 3.300470 4.419445 2.972269 10.015775 4.295618 14 C 4.609962 5.902242 2.478146 10.052635 5.731077 15 C 5.742540 6.941947 3.172656 10.365056 6.789777 16 C 4.708980 6.432062 1.304747 8.894476 5.982423 17 C 6.024095 8.037142 2.306654 7.760794 7.340250 18 C 5.238468 7.367698 1.378609 6.862938 6.544660 19 C 8.249262 10.395410 6.487260 1.163064 9.107411 20 C 5.628111 7.868424 2.462858 5.393499 6.850907 21 C 6.538049 8.792311 3.732574 4.832375 7.715848 22 C 7.264157 9.515888 4.877801 3.510128 8.333809 23 C 7.193535 9.404975 5.090139 2.592299 8.170800 24 C 6.373714 8.543774 4.252006 3.511433 7.354026 25 C 5.539894 7.737818 2.871014 4.834140 6.654076 26 C 4.033760 4.385130 4.429253 11.351386 4.667875 27 C 4.410500 4.499250 5.185513 11.517949 4.796492 28 C 5.498622 5.081122 6.535057 12.831771 5.648378 29 C 6.191080 5.538903 7.210539 13.923299 6.322358 30 C 5.929515 5.442146 6.691983 13.795936 6.224790 31 C 4.919704 4.885084 5.366957 12.576426 5.447212 32 H 2.100819 2.150900 6.355506 9.658654 1.081856 33 H 3.232641 2.148794 6.166628 12.291529 3.146614 34 H 3.247195 5.033965 1.916718 8.167364 4.388973 35 H 5.086244 6.135697 3.322264 10.948821 6.145619 36 H 6.893211 8.925603 3.350541 7.716919 8.192983 37 H 6.903094 9.111486 4.073285 5.635858 8.104751 38 H 8.093184 10.325040 5.836141 3.492077 9.130534 39 H 6.636654 8.693792 4.891987 3.494869 7.497362 40 H 5.132466 7.224726 2.524708 5.648324 6.224332 41 H 4.199322 4.564551 4.928017 10.709428 4.598694 42 H 7.139658 6.266663 8.283675 14.924775 7.149327 43 H 6.725916 6.112023 7.453352 14.709296 6.993324 44 H 3.260678 3.958120 4.089054 10.982966 4.117751 45 H 2.519286 4.186327 2.765973 9.227457 3.748316 46 H 5.644309 6.975027 2.990954 9.638838 6.676212 47 H 6.640194 7.930153 3.470090 10.544171 7.749319 48 H 6.089318 6.953958 4.179881 11.327726 6.994902 11 12 13 14 15 11 C 0.000000 12 C 2.524565 0.000000 13 C 3.388763 1.554224 0.000000 14 C 4.798775 2.544560 1.566221 0.000000 15 C 5.898191 3.919107 2.563772 1.534438 0.000000 16 C 5.452666 2.969490 2.522874 1.504267 2.481318 17 C 7.212940 4.789304 4.818572 3.915603 4.673140 18 C 6.675768 4.387634 4.271683 3.671104 4.347228 19 C 10.383869 8.973924 8.931724 8.921169 9.263586 20 C 7.392170 5.369035 5.284860 4.934025 5.478674 21 C 8.379508 6.411747 6.530167 6.146772 6.769549 22 C 9.260315 7.492317 7.597166 7.345128 7.885389 23 C 9.265062 7.684519 7.632053 7.544232 7.934378 24 C 8.381289 6.840532 6.600793 6.599560 6.872628 25 C 7.403702 5.641579 5.345196 5.237461 5.562326 26 C 3.317129 2.518118 1.524994 2.537912 2.998430 27 C 3.741877 3.586785 2.534301 3.622929 3.665010 28 C 4.408538 4.728596 3.809564 4.770507 4.656854 29 C 4.714797 5.088783 4.354173 5.125965 5.095358 30 C 4.378861 4.399515 3.851638 4.424461 4.636264 31 C 3.683396 3.113875 2.564738 3.127737 3.616363 32 H 3.131471 4.458967 5.220925 6.634595 7.640521 33 H 1.081069 2.860235 3.594271 4.874961 5.921369 34 H 4.394278 2.661275 1.923745 2.476278 3.072549 35 H 4.912052 2.737923 2.169051 1.093480 2.154571 36 H 8.130975 5.747374 5.877874 4.951785 5.672247 37 H 8.619802 6.563976 6.821776 6.313127 7.047506 38 H 10.096189 8.353191 8.558806 8.276123 8.864130 39 H 8.632722 7.298008 6.942255 7.075432 7.214478 40 H 6.856708 5.154883 4.629054 4.613514 4.790576 41 H 4.029722 3.826516 2.725395 3.862851 3.818091 42 H 5.547659 6.136989 5.438046 6.176698 6.058999 43 H 5.024643 5.080454 4.701003 5.099556 5.348803 44 H 2.722205 1.091211 2.189402 2.814671 4.226145 45 H 3.300998 1.091336 2.177555 2.731171 4.177299 46 H 6.082132 4.225620 2.786889 2.169895 1.092406 47 H 6.849155 4.711693 3.515118 2.171810 1.093040 48 H 5.881388 4.241643 2.830941 2.174930 1.092708 16 17 18 19 20 16 C 0.000000 17 C 2.433321 0.000000 18 C 2.229695 1.371871 0.000000 19 C 7.740755 6.611451 5.699880 0.000000 20 C 3.597256 2.535839 1.469538 4.230437 0.000000 21 C 4.722832 3.029003 2.502969 3.717952 1.403073 22 C 5.979350 4.406670 3.774514 2.452440 2.424829 23 C 6.327856 5.207201 4.270654 1.429236 2.801202 24 C 5.545033 4.944349 3.764555 2.452855 2.425106 25 C 4.161399 3.763888 2.486768 3.718974 1.402459 26 C 3.865337 6.248181 5.757879 10.295886 6.765828 27 C 4.872881 7.237980 6.553766 10.527722 7.370426 28 C 6.127709 8.531068 7.906742 11.862529 8.750319 29 C 6.579260 8.992340 8.555218 12.914391 9.549920 30 C 5.874879 8.222856 7.968385 12.735881 9.099138 31 C 4.533498 6.861070 6.616160 11.495569 7.771083 32 H 6.766653 7.938118 7.054424 8.902593 7.150103 33 H 5.732908 7.627688 7.224647 11.299222 8.088716 34 H 2.431061 4.181524 3.166408 7.104312 3.778835 35 H 2.119283 4.263773 4.332874 9.803784 5.702935 36 H 3.492116 1.080562 2.215685 6.607516 2.940389 37 H 4.829221 2.742005 2.729825 4.583341 2.163138 38 H 6.866915 5.070018 4.648529 2.674751 3.408171 39 H 6.187048 5.883377 4.634019 2.675892 3.408471 40 H 3.783200 4.034598 2.687246 4.593216 2.152228 41 H 4.889327 7.133891 6.273796 9.762183 6.903705 42 H 7.643480 10.059037 9.631592 13.931788 10.620129 43 H 6.520708 8.784629 8.671308 13.631087 9.876852 44 H 3.383726 5.143330 5.012083 9.889185 6.133639 45 H 2.554147 3.924897 3.538968 8.136066 4.485792 46 H 2.767144 4.797976 4.189083 8.574517 5.085192 47 H 2.690778 4.482560 4.395141 9.433944 5.581217 48 H 3.436310 5.707170 5.403770 10.242328 6.526815 21 22 23 24 25 21 C 0.000000 22 C 1.385203 0.000000 23 C 2.411816 1.402741 0.000000 24 C 2.790074 2.427806 1.401745 0.000000 25 C 2.415414 2.790016 2.411793 1.386223 0.000000 26 C 8.038717 9.080455 9.035662 7.927222 6.716366 27 C 8.702544 9.610730 9.366148 8.144269 7.059313 28 C 10.085839 10.994175 10.725082 9.481172 8.420624 29 C 10.849311 11.857323 11.714445 10.524964 9.383024 30 C 10.333165 11.441172 11.461185 10.366237 9.135291 31 C 8.979334 10.111184 10.192693 9.150216 7.887608 32 H 7.922824 8.373483 8.107632 7.346558 6.837447 33 H 9.103565 10.068848 10.130469 9.229314 8.171944 34 H 5.108972 6.003742 5.850933 4.734175 3.541315 35 H 6.804337 8.074434 8.403727 7.546529 6.171363 36 H 2.932344 4.252800 5.275535 5.288168 4.291232 37 H 1.085076 2.133078 3.389864 3.874911 3.403885 38 H 2.147336 1.084662 2.159171 3.410175 3.874649 39 H 3.874843 3.410468 2.158384 1.084778 2.148391 40 H 3.397309 3.874184 3.395171 2.143039 1.084191 41 H 8.253291 9.046860 8.671143 7.397518 6.413861 42 H 11.926515 12.923488 12.751657 11.541532 10.421492 43 H 11.064681 12.224889 12.327786 11.278517 10.014882 44 H 7.098108 8.256960 8.570622 7.793867 6.557327 45 H 5.426007 6.527683 6.827925 6.109295 4.918562 46 H 6.442097 7.429287 7.308236 6.150786 4.920438 47 H 6.779018 7.935143 8.090052 7.124717 5.812747 48 H 7.832579 8.935469 8.935622 7.822569 6.540388 26 27 28 29 30 26 C 0.000000 27 C 1.395911 0.000000 28 C 2.410304 1.386701 0.000000 29 C 2.829280 2.430473 1.386428 0.000000 30 C 2.445868 2.787276 2.383030 1.391386 0.000000 31 C 1.396728 2.380961 2.724299 2.396730 1.385629 32 H 5.638285 5.629422 6.454810 7.218825 7.226493 33 H 3.163240 3.683947 4.097669 4.094858 3.621592 34 H 3.196218 3.611383 4.996520 5.879397 5.636228 35 H 2.765113 4.043006 5.001112 5.058358 4.105299 36 H 7.302317 8.314190 9.602143 10.032832 9.218693 37 H 8.341806 9.146918 10.517387 11.167285 10.526688 38 H 10.058676 10.634543 12.020284 12.854100 12.391847 39 H 8.150252 8.182481 9.464981 10.601092 10.584240 40 H 5.897466 6.123891 7.462345 8.473565 8.317772 41 H 2.147496 1.082750 2.148322 3.405875 3.869937 42 H 3.913246 3.406977 2.148860 1.084163 2.164793 43 H 3.413056 3.871190 3.380956 2.164689 1.084449 44 H 2.742014 3.991975 4.931936 4.989358 4.054722 45 H 3.462761 4.491334 5.717432 6.141308 5.436165 46 H 3.324126 3.653949 4.733632 5.438516 5.221745 47 H 4.007964 4.727079 5.638553 5.959000 5.404780 48 H 2.666615 3.192122 3.927456 4.234302 3.845797 31 32 33 34 35 31 C 0.000000 32 H 6.485879 0.000000 33 H 3.118424 4.162490 0.000000 34 H 4.435592 5.020108 4.971536 0.000000 35 H 2.833864 7.123858 4.783824 3.479599 0.000000 36 H 7.858932 8.741189 8.550644 5.223977 5.207010 37 H 9.149364 8.377520 9.278940 5.637162 6.817711 38 H 11.045741 9.127338 10.908433 7.027143 8.943017 39 H 9.445599 7.402179 9.505404 5.022511 8.084622 40 H 7.129636 6.475860 7.585951 2.757320 5.630155 41 H 3.369531 5.288572 4.240780 3.171404 4.523045 42 H 3.390734 8.002091 4.862020 6.933425 6.065335 43 H 2.136356 8.015604 4.126203 6.557514 4.577490 44 H 2.809099 5.155181 2.682100 3.643058 2.561365 45 H 4.107630 4.597734 3.789301 2.556657 3.021120 46 H 4.247831 7.419807 6.259208 2.651605 3.062893 47 H 4.427761 8.597276 6.840039 3.881778 2.513498 48 H 3.064319 7.889436 5.745004 3.746691 2.475770 36 37 38 39 40 36 H 0.000000 37 H 2.312866 0.000000 38 H 4.712843 2.457188 0.000000 39 H 6.302139 4.959649 4.305822 0.000000 40 H 4.763130 4.300683 4.958828 2.472909 0.000000 41 H 8.210928 8.808438 10.092384 7.334073 5.433695 42 H 11.095616 12.250394 13.925609 11.576172 9.491740 43 H 9.731317 11.175115 13.144401 11.548653 9.238899 44 H 6.034505 7.109544 9.064476 8.308921 6.115124 45 H 4.830499 5.527227 7.346035 6.681088 4.607099 46 H 5.808964 6.878075 8.454569 6.377228 4.041247 47 H 5.372685 6.965345 8.864409 7.543121 5.155855 48 H 6.703279 8.112590 9.924791 8.087701 5.702732 41 42 43 44 45 41 H 0.000000 42 H 4.291289 0.000000 43 H 4.953930 2.522942 0.000000 44 H 4.477062 5.989584 4.533649 0.000000 45 H 4.567109 7.200579 6.087150 1.772236 0.000000 46 H 3.494829 6.393028 6.056471 4.767275 4.408127 47 H 4.896583 6.872471 5.984039 4.909722 4.823197 48 H 3.556776 5.130747 4.542091 4.415796 4.737552 46 47 48 46 H 0.000000 47 H 1.775401 0.000000 48 H 1.774650 1.771091 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2295882 0.0722157 0.0655256 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2351219968 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-53453.chk" B after Tr= -0.000008 -0.000004 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= 40649283. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1637. Iteration 1 A*A^-1 deviation from orthogonality is 2.47D-15 for 1362 733. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1462. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 3136 1504. Error on total polarization charges = 0.00935 SCF Done: E(RAPF) = -1794.20712089 A.U. after 3 cycles NFock= 3 Conv=0.73D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000065 0.000000276 -0.000000037 2 9 0.000000317 0.000000768 0.000000528 3 9 0.000000012 0.000000691 0.000000064 4 8 -0.000000021 0.000000000 0.000000037 5 7 0.000000288 0.000000040 0.000000437 6 7 0.000000422 -0.000000370 0.000000338 7 7 0.000000559 -0.000000176 0.000000712 8 7 -0.000000206 -0.000000001 -0.000000199 9 7 -0.000000433 -0.000001668 -0.000000852 10 6 0.000000490 -0.000000373 0.000000543 11 6 0.000000534 -0.000000007 0.000000632 12 6 0.000000211 0.000000041 0.000000345 13 6 0.000000048 0.000000339 0.000000038 14 6 -0.000000030 0.000000492 0.000000014 15 6 -0.000000221 0.000000600 -0.000000217 16 6 0.000000021 0.000000135 -0.000000092 17 6 -0.000000129 -0.000000106 -0.000000145 18 6 -0.000000157 -0.000000289 -0.000000231 19 6 -0.000000517 -0.000001325 -0.000000872 20 6 -0.000000199 -0.000000554 -0.000000325 21 6 -0.000000174 -0.000000753 -0.000000353 22 6 -0.000000093 -0.000001101 -0.000000545 23 6 -0.000000328 -0.000001135 -0.000000590 24 6 -0.000000381 -0.000000930 -0.000000501 25 6 -0.000000250 -0.000000666 -0.000000483 26 6 0.000000025 0.000000552 0.000000162 27 6 -0.000000021 0.000000536 0.000000126 28 6 0.000000039 0.000000683 0.000000293 29 6 0.000000153 0.000000985 0.000000287 30 6 0.000000194 0.000001007 0.000000442 31 6 0.000000224 0.000000700 0.000000512 32 1 0.000000480 -0.000000622 0.000000505 33 1 0.000000525 0.000000280 0.000000720 34 1 -0.000000080 -0.000000044 -0.000000113 35 1 0.000000021 0.000000611 0.000000119 36 1 -0.000000097 -0.000000195 -0.000000155 37 1 -0.000000126 -0.000000678 -0.000000282 38 1 -0.000000222 -0.000001191 -0.000000526 39 1 -0.000000458 -0.000000975 -0.000000717 40 1 -0.000000341 -0.000000468 -0.000000502 41 1 -0.000000076 0.000000342 -0.000000051 42 1 0.000000156 0.000001145 0.000000383 43 1 0.000000265 0.000001195 0.000000573 44 1 0.000000336 0.000000323 0.000000445 45 1 0.000000238 -0.000000046 0.000000306 46 1 -0.000000355 0.000000448 -0.000000347 47 1 -0.000000344 0.000000694 -0.000000287 48 1 -0.000000234 0.000000792 -0.000000139 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001668 RMS 0.000000497 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000271 RMS 0.000000046 Search for a local minimum. Step number 142 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 142 DE= 4.41D-11 DEPred=-4.77D-12 R=-9.24D+00 Trust test=-9.24D+00 RLast= 4.15D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 -1 -1 0 -1 0 ITU= 0 -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 ITU= -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 ITU= -1 0 0 -1 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 -1 0 0 0 ITU= -1 -1 0 -1 0 -1 0 -1 -1 0 0 0 -1 -1 0 0 0 -1 0 -1 Eigenvalues --- 0.00222 0.00286 0.00302 0.00402 0.00504 Eigenvalues --- 0.00813 0.00948 0.01268 0.01473 0.01637 Eigenvalues --- 0.01795 0.01929 0.02049 0.02068 0.02079 Eigenvalues --- 0.02129 0.02143 0.02154 0.02175 0.02186 Eigenvalues --- 0.02195 0.02202 0.02213 0.02229 0.02234 Eigenvalues --- 0.02255 0.02268 0.02290 0.02305 0.02413 Eigenvalues --- 0.02476 0.02502 0.03123 0.04586 0.04694 Eigenvalues --- 0.04884 0.05088 0.05497 0.05563 0.05582 Eigenvalues --- 0.05801 0.06104 0.06284 0.06627 0.07318 Eigenvalues --- 0.07400 0.08459 0.08638 0.09900 0.12600 Eigenvalues --- 0.15078 0.15507 0.15784 0.15944 0.15959 Eigenvalues --- 0.15994 0.16001 0.16002 0.16011 0.16021 Eigenvalues --- 0.16026 0.16121 0.16191 0.16967 0.18637 Eigenvalues --- 0.19119 0.19349 0.20690 0.21998 0.22062 Eigenvalues --- 0.22355 0.22818 0.23015 0.23409 0.23760 Eigenvalues --- 0.23982 0.24477 0.24678 0.24852 0.24981 Eigenvalues --- 0.25087 0.25173 0.25808 0.26404 0.26583 Eigenvalues --- 0.27226 0.28521 0.29405 0.30088 0.31096 Eigenvalues --- 0.32188 0.33623 0.34445 0.34502 0.34532 Eigenvalues --- 0.34671 0.34741 0.34816 0.34997 0.35354 Eigenvalues --- 0.35415 0.35439 0.35466 0.35496 0.35577 Eigenvalues --- 0.35686 0.35982 0.36126 0.36543 0.37110 Eigenvalues --- 0.39627 0.40892 0.41299 0.42137 0.42340 Eigenvalues --- 0.42872 0.44216 0.45320 0.45568 0.46570 Eigenvalues --- 0.46785 0.46879 0.47225 0.47366 0.47549 Eigenvalues --- 0.47935 0.48504 0.49181 0.51298 0.51475 Eigenvalues --- 0.52637 0.53756 0.54057 0.56218 0.59269 Eigenvalues --- 0.65091 0.67583 1.26679 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 142 141 140 139 138 137 136 135 134 133 RFO step: Lambda=-3.13232689D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.21648122D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001978 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28399 0.00000 0.00000 0.00000 0.00000 3.28399 R2 3.24078 0.00000 0.00000 0.00000 0.00000 3.24078 R3 2.56040 -0.00000 0.00000 -0.00000 -0.00000 2.56040 R4 2.54003 0.00000 0.00000 0.00000 0.00000 2.54003 R5 2.65202 0.00000 0.00000 0.00000 0.00000 2.65202 R6 1.84701 -0.00000 0.00000 0.00000 0.00000 1.84701 R7 2.55187 0.00000 0.00000 0.00000 0.00000 2.55187 R8 2.54375 -0.00000 0.00000 -0.00000 -0.00000 2.54375 R9 2.73198 0.00000 0.00000 0.00000 0.00000 2.73198 R10 2.49770 0.00000 0.00000 -0.00000 -0.00000 2.49770 R11 2.56659 -0.00000 0.00000 0.00000 0.00000 2.56659 R12 2.49785 0.00000 0.00000 0.00000 0.00000 2.49785 R13 2.46561 -0.00000 0.00000 -0.00000 -0.00000 2.46561 R14 2.60519 0.00000 0.00000 -0.00000 -0.00000 2.60519 R15 2.19787 0.00000 0.00000 -0.00000 -0.00000 2.19787 R16 2.04441 -0.00000 0.00000 -0.00000 -0.00000 2.04441 R17 2.04293 0.00000 0.00000 0.00000 0.00000 2.04293 R18 2.93706 -0.00000 0.00000 -0.00000 -0.00000 2.93706 R19 2.06209 0.00000 0.00000 0.00000 0.00000 2.06209 R20 2.06233 0.00000 0.00000 0.00000 0.00000 2.06233 R21 2.95973 -0.00000 0.00000 -0.00000 -0.00000 2.95973 R22 2.88182 -0.00000 0.00000 -0.00000 -0.00000 2.88182 R23 2.89967 -0.00000 0.00000 -0.00000 -0.00000 2.89967 R24 2.84265 0.00000 0.00000 -0.00000 -0.00000 2.84265 R25 2.06638 0.00000 0.00000 0.00000 0.00000 2.06638 R26 2.06435 -0.00000 0.00000 -0.00000 -0.00000 2.06435 R27 2.06555 0.00000 0.00000 0.00000 0.00000 2.06555 R28 2.06492 -0.00000 0.00000 -0.00000 -0.00000 2.06492 R29 2.59246 0.00000 0.00000 -0.00000 -0.00000 2.59246 R30 2.04197 0.00000 0.00000 0.00000 0.00000 2.04197 R31 2.77702 0.00000 0.00000 0.00000 0.00000 2.77702 R32 2.70086 -0.00000 0.00000 -0.00000 -0.00000 2.70086 R33 2.65142 -0.00000 0.00000 -0.00000 -0.00000 2.65142 R34 2.65026 0.00000 0.00000 0.00000 0.00000 2.65026 R35 2.61765 0.00000 0.00000 0.00000 0.00000 2.61765 R36 2.05050 0.00000 0.00000 0.00000 0.00000 2.05050 R37 2.65080 -0.00000 0.00000 -0.00000 -0.00000 2.65080 R38 2.04971 -0.00000 0.00000 -0.00000 -0.00000 2.04971 R39 2.64891 -0.00000 0.00000 -0.00000 -0.00000 2.64891 R40 2.61958 -0.00000 0.00000 -0.00000 -0.00000 2.61958 R41 2.04993 -0.00000 0.00000 -0.00000 -0.00000 2.04993 R42 2.04882 0.00000 0.00000 0.00000 0.00000 2.04882 R43 2.63789 -0.00000 0.00000 -0.00000 -0.00000 2.63789 R44 2.63943 -0.00000 0.00000 -0.00000 -0.00000 2.63943 R45 2.62049 -0.00000 0.00000 -0.00000 -0.00000 2.62049 R46 2.04610 -0.00000 0.00000 -0.00000 -0.00000 2.04610 R47 2.61997 0.00000 0.00000 0.00000 0.00000 2.61997 R48 2.62934 0.00000 0.00000 0.00000 0.00000 2.62934 R49 2.04877 0.00000 0.00000 0.00000 0.00000 2.04877 R50 2.61846 0.00000 0.00000 0.00000 0.00000 2.61846 R51 2.04931 0.00000 0.00000 0.00000 0.00000 2.04931 A1 1.56409 0.00000 0.00000 -0.00000 -0.00000 1.56409 A2 1.85758 -0.00000 0.00000 0.00000 0.00000 1.85758 A3 1.91338 -0.00000 0.00000 -0.00000 -0.00000 1.91338 A4 2.11061 0.00000 0.00000 0.00000 0.00000 2.11061 A5 2.25878 0.00000 0.00000 0.00000 0.00000 2.25878 A6 1.78733 0.00000 0.00000 0.00000 0.00000 1.78734 A7 1.78476 0.00000 0.00000 -0.00000 -0.00000 1.78476 A8 1.96107 0.00000 0.00000 -0.00000 -0.00000 1.96107 A9 2.01072 -0.00000 0.00000 -0.00000 -0.00000 2.01072 A10 2.12132 0.00000 0.00000 0.00000 0.00000 2.12132 A11 2.15113 0.00000 0.00000 -0.00000 -0.00000 2.15113 A12 1.92858 0.00000 0.00000 0.00000 0.00000 1.92858 A13 2.14607 -0.00000 0.00000 -0.00000 -0.00000 2.14607 A14 2.20848 -0.00000 0.00000 -0.00000 -0.00000 2.20848 A15 1.96939 0.00000 0.00000 0.00000 0.00000 1.96939 A16 1.89858 -0.00000 0.00000 -0.00000 -0.00000 1.89858 A17 1.85784 -0.00000 0.00000 0.00000 0.00000 1.85784 A18 1.92835 -0.00000 0.00000 -0.00000 -0.00000 1.92835 A19 1.91199 -0.00000 0.00000 0.00000 0.00000 1.91199 A20 1.89515 0.00000 0.00000 0.00000 0.00000 1.89515 A21 1.91794 0.00000 0.00000 0.00000 0.00000 1.91794 A22 1.92584 0.00000 0.00000 -0.00000 -0.00000 1.92584 A23 1.87164 0.00000 0.00000 0.00000 0.00000 1.87165 A24 1.90699 -0.00000 0.00000 -0.00000 -0.00000 1.90699 A25 1.91502 -0.00000 0.00000 -0.00000 -0.00000 1.91502 A26 1.92623 -0.00000 0.00000 -0.00000 -0.00000 1.92623 A27 1.94689 0.00000 0.00000 0.00000 0.00000 1.94689 A28 1.92833 -0.00000 0.00000 -0.00000 -0.00000 1.92833 A29 1.88421 -0.00000 0.00000 0.00000 0.00000 1.88421 A30 1.91082 0.00000 0.00000 0.00000 0.00000 1.91082 A31 1.90224 -0.00000 0.00000 -0.00000 -0.00000 1.90224 A32 1.89015 0.00000 0.00000 0.00000 0.00000 1.89015 A33 1.92431 0.00000 0.00000 0.00000 0.00000 1.92431 A34 1.92629 -0.00000 0.00000 -0.00000 -0.00000 1.92629 A35 1.93096 -0.00000 0.00000 -0.00000 -0.00000 1.93095 A36 1.89643 -0.00000 0.00000 0.00000 0.00000 1.89643 A37 1.89567 -0.00000 0.00000 0.00000 0.00000 1.89567 A38 1.88930 0.00000 0.00000 0.00000 0.00000 1.88930 A39 1.98177 -0.00000 0.00000 0.00000 0.00000 1.98177 A40 2.14274 -0.00000 0.00000 -0.00000 -0.00000 2.14274 A41 2.15838 0.00000 0.00000 0.00000 0.00000 2.15838 A42 1.92822 -0.00000 0.00000 -0.00000 -0.00000 1.92822 A43 2.10590 0.00000 0.00000 0.00000 0.00000 2.10590 A44 2.24879 -0.00000 0.00000 -0.00000 -0.00000 2.24879 A45 1.98955 -0.00000 0.00000 0.00000 0.00000 1.98955 A46 2.08860 0.00000 0.00000 0.00000 0.00000 2.08860 A47 2.20493 -0.00000 0.00000 -0.00000 -0.00000 2.20493 A48 2.11548 0.00000 0.00000 -0.00000 -0.00000 2.11548 A49 2.09345 0.00000 0.00000 -0.00000 -0.00000 2.09345 A50 2.07426 -0.00000 0.00000 0.00000 0.00000 2.07426 A51 2.10897 -0.00000 0.00000 -0.00000 -0.00000 2.10897 A52 2.09847 -0.00000 0.00000 -0.00000 -0.00000 2.09847 A53 2.07560 0.00000 0.00000 0.00000 0.00000 2.07560 A54 2.09063 0.00000 0.00000 -0.00000 -0.00000 2.09063 A55 2.09951 -0.00000 0.00000 -0.00000 -0.00000 2.09951 A56 2.09301 0.00000 0.00000 0.00000 0.00000 2.09301 A57 2.09417 -0.00000 0.00000 -0.00000 -0.00000 2.09417 A58 2.09597 -0.00000 0.00000 -0.00000 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0.00000 0.00000 0.00000 2.12003 A78 2.08259 -0.00000 0.00000 -0.00000 -0.00000 2.08259 A79 2.11945 0.00000 0.00000 0.00000 0.00000 2.11945 A80 2.08114 0.00000 0.00000 -0.00000 -0.00000 2.08114 A81 2.08334 -0.00000 0.00000 -0.00000 -0.00000 2.08334 A82 2.05206 0.00000 0.00000 0.00000 0.00000 2.05206 A83 2.14778 0.00000 0.00000 0.00000 0.00000 2.14778 A84 3.14103 -0.00000 0.00000 0.00000 0.00000 3.14103 A85 3.14245 0.00000 0.00000 0.00000 0.00000 3.14245 D1 0.00082 0.00000 0.00000 0.00000 0.00000 0.00082 D2 3.11686 0.00000 0.00000 0.00000 0.00000 3.11687 D3 0.00676 -0.00000 0.00000 -0.00000 -0.00000 0.00676 D4 -3.11186 -0.00000 0.00000 0.00000 0.00000 -3.11186 D5 1.27052 -0.00000 0.00000 0.00000 0.00000 1.27053 D6 -0.83348 0.00000 0.00000 0.00000 0.00000 -0.83348 D7 -2.93207 -0.00000 0.00000 0.00000 0.00000 -2.93207 D8 0.00186 0.00000 0.00000 0.00000 0.00000 0.00187 D9 3.11518 0.00000 0.00000 0.00000 0.00000 3.11518 D10 -0.00285 -0.00000 0.00000 -0.00000 -0.00000 -0.00285 D11 -3.13384 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0.00106 D121 3.13882 -0.00000 0.00000 -0.00000 -0.00000 3.13882 D122 -0.00061 -0.00000 0.00000 -0.00000 -0.00000 -0.00061 D123 -0.00349 -0.00000 0.00000 -0.00000 -0.00000 -0.00349 D124 3.14026 -0.00000 0.00000 -0.00000 -0.00000 3.14026 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000128 0.000006 NO RMS Displacement 0.000020 0.000004 NO Predicted change in Energy=-8.255730D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965001 7.977809 6.696178 2 9 0 -2.000556 10.814029 2.790446 3 9 0 2.384595 9.355882 -0.047432 4 8 0 1.084289 8.430111 4.473325 5 7 0 1.112228 11.209734 5.093616 6 7 0 2.117103 10.937282 5.953591 7 7 0 2.694590 12.634681 4.573029 8 7 0 -0.488042 7.380427 6.491697 9 7 0 3.764719 4.202455 11.976110 10 6 0 3.038846 11.816508 5.601008 11 6 0 1.474412 12.219252 4.280182 12 6 0 -0.110572 10.438701 5.111381 13 6 0 -0.053997 9.196426 4.179092 14 6 0 -1.351649 8.342114 4.377329 15 6 0 -1.365899 7.116375 3.454367 16 6 0 -1.473548 7.894169 5.808170 17 6 0 -2.183207 7.277924 8.052647 18 6 0 -0.863212 7.031637 7.771602 19 6 0 2.980864 4.684895 11.265096 20 6 0 0.124513 6.436284 8.682369 21 6 0 -0.109829 6.366588 10.063976 22 6 0 0.820472 5.791124 10.913782 23 6 0 2.016710 5.277015 10.391874 24 6 0 2.266415 5.348560 9.014406 25 6 0 1.326434 5.923409 8.173218 26 6 0 0.067775 9.647529 2.727444 27 6 0 1.184459 9.289986 1.969984 28 6 0 1.297014 9.716452 0.655299 29 6 0 0.330566 10.498859 0.042113 30 6 0 -0.788112 10.862852 0.785096 31 6 0 -0.898400 10.436316 2.098820 32 1 0 3.991804 11.872401 6.110083 33 1 0 0.826373 12.616678 3.511540 34 1 0 0.907649 7.989448 5.327674 35 1 0 -2.211410 8.975224 4.141363 36 1 0 -2.733399 7.070029 8.959114 37 1 0 -1.019811 6.781002 10.485382 38 1 0 0.631589 5.744557 11.980856 39 1 0 3.191743 4.951473 8.610880 40 1 0 1.515241 5.972312 7.106714 41 1 0 1.959312 8.679506 2.416376 42 1 0 0.452552 10.813419 -0.988217 43 1 0 -1.576572 11.472905 0.358251 44 1 0 -0.940314 11.089423 4.830614 45 1 0 -0.256503 10.114576 6.143205 46 1 0 -0.483916 6.497374 3.634079 47 1 0 -2.259243 6.513437 3.636406 48 1 0 -1.368435 7.423864 2.405819 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.922300 0.000000 3 F 8.717427 5.423033 0.000000 4 O 4.641380 4.246342 4.794277 0.000000 5 N 5.444020 3.892378 5.611244 2.848131 0.000000 6 N 5.927707 5.193823 6.211654 3.089304 1.350393 7 N 7.630544 5.341983 5.674088 4.503490 2.192111 8 N 2.556170 5.270349 7.410443 2.765482 4.379394 9 N 9.349872 12.701485 13.154015 9.019399 10.173809 10 C 7.209798 5.856603 6.195772 4.069354 2.082660 11 C 6.598126 4.033531 5.268355 3.814065 1.346097 12 C 4.088439 3.016564 5.831956 2.422652 1.445700 13 C 4.036669 2.886879 4.882178 1.403391 2.499969 14 C 2.848277 3.008263 5.879265 2.439416 3.847987 15 C 3.715984 3.810017 5.598589 2.961013 5.058048 16 C 1.737811 4.232018 7.163096 2.934549 4.264950 17 C 1.714949 6.342567 9.528589 4.981527 5.922406 18 C 2.543481 6.357040 8.779957 4.077637 5.341392 19 C 8.189726 11.584495 12.253446 7.984472 9.173467 20 C 3.983259 7.641683 9.478472 4.755267 6.053145 21 C 4.700011 8.732630 10.835063 6.077781 7.046558 22 C 6.074503 9.958733 11.631946 6.965152 7.957436 23 C 6.765346 10.226371 11.213902 6.770572 8.005422 24 C 6.297209 9.317514 9.909062 5.613804 7.145495 25 C 4.981829 7.997578 8.971101 4.475645 6.121688 26 C 5.266550 2.375434 3.626658 2.358709 3.021611 27 C 6.424697 3.624939 2.348326 2.648798 3.667114 28 C 7.594727 4.078909 1.344125 4.034507 4.686438 29 C 7.841750 3.617567 2.352329 4.948076 5.160816 30 C 6.928435 2.343892 3.609727 4.798661 4.721755 31 C 5.608101 1.354903 4.068389 3.687029 3.689119 32 H 7.994279 6.931705 6.843316 4.793953 3.124786 33 H 6.784950 3.429439 5.072192 4.303358 2.136391 34 H 4.107354 4.782618 5.739362 0.977393 3.235256 35 H 2.844260 2.291428 6.230102 3.356930 4.116600 36 H 2.449201 7.253073 10.608339 6.045401 6.846027 37 H 4.424272 8.742952 11.364865 6.579637 7.295917 38 H 6.771314 10.820877 12.680473 7.986248 8.805297 39 H 7.122520 9.757407 9.747650 5.801866 7.474046 40 H 4.925762 7.377887 7.961540 3.627841 5.625440 41 H 6.561855 4.514052 2.590116 2.249200 3.779843 42 H 8.875263 4.505112 2.596590 5.992303 6.130329 43 H 7.369719 2.555279 4.509679 5.768241 5.451843 44 H 4.154736 2.315652 6.152684 3.361341 2.072819 45 H 3.493926 3.843430 6.773109 2.724637 2.043144 46 H 4.209979 4.652464 5.472929 2.626609 5.185005 47 H 3.464777 4.390633 6.573842 3.943765 5.962004 48 H 4.611189 3.469975 4.882250 3.361989 5.264101 6 7 8 9 10 6 N 0.000000 7 N 2.262875 0.000000 8 N 4.441572 6.435652 0.000000 9 N 9.183859 11.271788 7.633103 0.000000 10 C 1.321727 1.358182 5.736818 9.957039 0.000000 11 C 2.203814 1.321808 5.670648 11.346446 2.086681 12 C 2.433195 3.602928 3.376506 10.051524 3.472307 13 C 3.300470 4.419447 2.972270 10.015779 4.295620 14 C 4.609961 5.902244 2.478146 10.052634 5.731077 15 C 5.742539 6.941951 3.172653 10.365050 6.789778 16 C 4.708977 6.432061 1.304747 8.894475 5.982421 17 C 6.024085 8.037132 2.306655 7.760792 7.340239 18 C 5.238464 7.367695 1.378609 6.862937 6.544656 19 C 8.249273 10.395422 6.487260 1.163064 9.107423 20 C 5.628111 7.868424 2.462858 5.393498 6.850907 21 C 6.538023 8.792284 3.732572 4.832375 7.715819 22 C 7.264137 9.515867 4.877799 3.510128 8.333786 23 C 7.193543 9.404984 5.090138 2.592299 8.170809 24 C 6.373750 8.543812 4.252008 3.511433 7.354066 25 C 5.539930 7.737854 2.871017 4.834139 6.654114 26 C 4.033761 4.385136 4.429253 11.351389 4.667879 27 C 4.410502 4.499258 5.185515 11.517954 4.796498 28 C 5.498625 5.081131 6.535058 12.831777 5.648385 29 C 6.191082 5.538912 7.210539 13.923304 6.322365 30 C 5.929516 5.442153 6.691982 13.795940 6.224795 31 C 4.919703 4.885089 5.366956 12.576428 5.447215 32 H 2.100819 2.150900 6.355508 9.658670 1.081856 33 H 3.232641 2.148794 6.166632 12.291540 3.146614 34 H 3.247195 5.033969 1.916718 8.167366 4.388975 35 H 5.086243 6.135699 3.322265 10.948821 6.145620 36 H 6.893199 8.925590 3.350540 7.716915 8.192969 37 H 6.903044 9.111435 4.073280 5.635858 8.104697 38 H 8.093150 10.325003 5.836138 3.492077 9.130495 39 H 6.636712 8.693854 4.891990 3.494868 7.497427 40 H 5.132529 7.224789 2.524713 5.648324 6.224399 41 H 4.199325 4.564558 4.928020 10.709435 4.598701 42 H 7.139662 6.266673 8.283675 14.924780 7.149335 43 H 6.725917 6.112029 7.453351 14.709299 6.993328 44 H 3.260679 3.958119 4.089058 10.982977 4.117751 45 H 2.519287 4.186327 2.765977 9.227468 3.748316 46 H 5.644309 6.975032 2.990950 9.638830 6.676216 47 H 6.640193 7.930155 3.470088 10.544165 7.749321 48 H 6.089316 6.953962 4.179878 11.327719 6.994904 11 12 13 14 15 11 C 0.000000 12 C 2.524565 0.000000 13 C 3.388765 1.554223 0.000000 14 C 4.798777 2.544559 1.566221 0.000000 15 C 5.898194 3.919106 2.563772 1.534438 0.000000 16 C 5.452665 2.969488 2.522874 1.504266 2.481318 17 C 7.212932 4.789297 4.818569 3.915603 4.673143 18 C 6.675766 4.387633 4.271682 3.671104 4.347228 19 C 10.383880 8.973932 8.931727 8.921168 9.263580 20 C 7.392171 5.369037 5.284860 4.934025 5.478672 21 C 8.379485 6.411731 6.530158 6.146769 6.769551 22 C 9.260298 7.492307 7.597159 7.345125 7.885390 23 C 9.265070 7.684526 7.632056 7.544231 7.934374 24 C 8.381322 6.840555 6.600806 6.599563 6.872620 25 C 7.403733 5.641603 5.345210 5.237464 5.562317 26 C 3.317134 2.518117 1.524993 2.537912 2.998430 27 C 3.741882 3.586785 2.534302 3.622929 3.665011 28 C 4.408544 4.728595 3.809564 4.770507 4.656854 29 C 4.714803 5.088782 4.354173 5.125963 5.095358 30 C 4.378865 4.399513 3.851638 4.424459 4.636264 31 C 3.683400 3.113873 2.564737 3.127734 3.616362 32 H 3.131471 4.458968 5.220927 6.634595 7.640523 33 H 1.081070 2.860235 3.594273 4.874964 5.921373 34 H 4.394281 2.661277 1.923746 2.476278 3.072548 35 H 4.912054 2.737923 2.169051 1.093480 2.154570 36 H 8.130964 5.747366 5.877871 4.951786 5.672252 37 H 8.619757 6.563944 6.821756 6.313121 7.047512 38 H 10.096158 8.353171 8.558793 8.276119 8.864132 39 H 8.632774 7.298044 6.942276 7.075437 7.214466 40 H 6.856764 5.154925 4.629081 4.613519 4.790562 41 H 4.029727 3.826517 2.725396 3.862852 3.818092 42 H 5.547665 6.136988 5.438046 6.176697 6.058998 43 H 5.024647 5.080451 4.701002 5.099553 5.348802 44 H 2.722203 1.091212 2.189401 2.814671 4.226144 45 H 3.300997 1.091336 2.177555 2.731169 4.177298 46 H 6.082137 4.225621 2.786890 2.169896 1.092406 47 H 6.849157 4.711692 3.515118 2.171809 1.093040 48 H 5.881391 4.241642 2.830940 2.174930 1.092708 16 17 18 19 20 16 C 0.000000 17 C 2.433321 0.000000 18 C 2.229695 1.371871 0.000000 19 C 7.740754 6.611449 5.699879 0.000000 20 C 3.597256 2.535838 1.469538 4.230436 0.000000 21 C 4.722830 3.029005 2.502969 3.717951 1.403073 22 C 5.979348 4.406671 3.774514 2.452439 2.424829 23 C 6.327855 5.207199 4.270653 1.429236 2.801201 24 C 5.545034 4.944346 3.764555 2.452854 2.425106 25 C 4.161400 3.763885 2.486768 3.718974 1.402459 26 C 3.865336 6.248178 5.757878 10.295889 6.765829 27 C 4.872882 7.237980 6.553767 10.527727 7.370428 28 C 6.127708 8.531068 7.906743 11.862534 8.750321 29 C 6.579259 8.992338 8.555217 12.914396 9.549921 30 C 5.874876 8.222852 7.968382 12.735884 9.099138 31 C 4.533495 6.861066 6.616157 11.495571 7.771082 32 H 6.766651 7.938107 7.054419 8.902607 7.150103 33 H 5.732908 7.627681 7.224646 11.299232 8.088717 34 H 2.431060 4.181523 3.166407 7.104314 3.778836 35 H 2.119283 4.263773 4.332874 9.803785 5.702936 36 H 3.492117 1.080562 2.215685 6.607512 2.940388 37 H 4.829217 2.742011 2.729825 4.583341 2.163138 38 H 6.866913 5.070021 4.648529 2.674750 3.408171 39 H 6.187050 5.883373 4.634019 2.675891 3.408471 40 H 3.783202 4.034592 2.687245 4.593216 2.152228 41 H 4.889330 7.133894 6.273799 9.762189 6.903709 42 H 7.643478 10.059035 9.631591 13.931793 10.620130 43 H 6.520704 8.784623 8.671304 13.631088 9.876851 44 H 3.383726 5.143326 5.012084 9.889195 6.133643 45 H 2.554145 3.924888 3.538967 8.136077 4.485795 46 H 2.767143 4.797978 4.189081 8.574509 5.085189 47 H 2.690780 4.482567 4.395142 9.433939 5.581217 48 H 3.436310 5.707173 5.403769 10.242322 6.526813 21 22 23 24 25 21 C 0.000000 22 C 1.385203 0.000000 23 C 2.411816 1.402740 0.000000 24 C 2.790074 2.427806 1.401745 0.000000 25 C 2.415414 2.790016 2.411793 1.386223 0.000000 26 C 8.038708 9.080448 9.035664 7.927234 6.716379 27 C 8.702537 9.610725 9.366152 8.144283 7.059327 28 C 10.085832 10.994169 10.725086 9.481186 8.420638 29 C 10.849302 11.857317 11.714449 10.524977 9.383036 30 C 10.333154 11.441164 11.461186 10.366248 9.135302 31 C 8.979323 10.111176 10.192693 9.150226 7.887618 32 H 7.922793 8.373458 8.107642 7.346602 6.837487 33 H 9.103544 10.068833 10.130476 9.229344 8.171973 34 H 5.108962 6.003735 5.850935 4.734187 3.541330 35 H 6.804334 8.074432 8.403727 7.546532 6.171366 36 H 2.932349 4.252802 5.275532 5.288161 4.291225 37 H 1.085076 2.133079 3.389864 3.874911 3.403885 38 H 2.147336 1.084662 2.159171 3.410175 3.874649 39 H 3.874844 3.410468 2.158383 1.084778 2.148391 40 H 3.397309 3.874184 3.395171 2.143039 1.084191 41 H 8.253285 9.046856 8.671148 7.397534 6.413878 42 H 11.926507 12.923482 12.751660 11.541545 10.421505 43 H 11.064670 12.224880 12.327787 11.278527 10.014892 44 H 7.098095 8.256953 8.570630 7.793891 6.557351 45 H 5.425991 6.527673 6.827934 6.109322 4.918589 46 H 6.442098 7.429286 7.308229 6.150774 4.920426 47 H 6.779026 7.935148 8.090047 7.124704 5.812734 48 H 7.832579 8.935468 8.935617 7.822560 6.540381 26 27 28 29 30 26 C 0.000000 27 C 1.395911 0.000000 28 C 2.410304 1.386701 0.000000 29 C 2.829280 2.430473 1.386428 0.000000 30 C 2.445868 2.787276 2.383030 1.391386 0.000000 31 C 1.396727 2.380961 2.724299 2.396730 1.385629 32 H 5.638289 5.629429 6.454819 7.218833 7.226498 33 H 3.163245 3.683952 4.097674 4.094864 3.621598 34 H 3.196219 3.611385 4.996522 5.879398 5.636228 35 H 2.765112 4.043005 5.001110 5.058355 4.105295 36 H 7.302314 8.314190 9.602142 10.032829 9.218689 37 H 8.341787 9.146901 10.517370 11.167267 10.526668 38 H 10.058663 10.634532 12.020274 12.854088 12.391833 39 H 8.150272 8.182505 9.465004 10.601113 10.584259 40 H 5.897489 6.123918 7.462370 8.473587 8.317792 41 H 2.147497 1.082750 2.148322 3.405875 3.869937 42 H 3.913246 3.406977 2.148860 1.084163 2.164793 43 H 3.413056 3.871190 3.380956 2.164690 1.084449 44 H 2.742011 3.991972 4.931932 4.989353 4.054715 45 H 3.462761 4.491335 5.717433 6.141307 5.436162 46 H 3.324129 3.653953 4.733636 5.438519 5.221747 47 H 4.007963 4.727079 5.638553 5.958998 5.404777 48 H 2.666614 3.192120 3.927454 4.234301 3.845797 31 32 33 34 35 31 C 0.000000 32 H 6.485882 0.000000 33 H 3.118429 4.162490 0.000000 34 H 4.435591 5.020110 4.971539 0.000000 35 H 2.833861 7.123859 4.783826 3.479599 0.000000 36 H 7.858928 8.741174 8.550635 5.223975 5.207011 37 H 9.149343 8.377462 9.278899 5.637144 6.817704 38 H 11.045727 9.127294 10.908405 7.027131 8.943014 39 H 9.445618 7.402252 9.505452 5.022532 8.084628 40 H 7.129656 6.475932 7.586001 2.757352 5.630161 41 H 3.369531 5.288579 4.240785 3.171408 4.523046 42 H 3.390734 8.002100 4.862027 6.933427 6.065332 43 H 2.136356 8.015609 4.126208 6.557514 4.577485 44 H 2.809093 5.155181 2.682098 3.643059 2.561365 45 H 4.107627 4.597734 3.789300 2.556660 3.021118 46 H 4.247833 7.419811 6.259214 2.651604 3.062893 47 H 4.427759 8.597277 6.840042 3.881778 2.513497 48 H 3.064318 7.889437 5.745008 3.746689 2.475770 36 37 38 39 40 36 H 0.000000 37 H 2.312880 0.000000 38 H 4.712849 2.457190 0.000000 39 H 6.302131 4.959649 4.305822 0.000000 40 H 4.763120 4.300682 4.958828 2.472910 0.000000 41 H 8.210930 8.808424 10.092375 7.334098 5.433725 42 H 11.095614 12.250376 13.925598 11.576193 9.491761 43 H 9.731311 11.175094 13.144386 11.548671 9.238917 44 H 6.034500 7.109515 9.064460 8.308956 6.115162 45 H 4.830489 5.527192 7.346015 6.681127 4.607144 46 H 5.808968 6.878080 8.454571 6.377212 4.041227 47 H 5.372693 6.965361 8.864419 7.543101 5.155830 48 H 6.703283 8.112593 9.924792 8.087690 5.702720 41 42 43 44 45 41 H 0.000000 42 H 4.291289 0.000000 43 H 4.953930 2.522943 0.000000 44 H 4.477061 5.989579 4.533643 0.000000 45 H 4.567112 7.200578 6.087145 1.772236 0.000000 46 H 3.494834 6.393031 6.056472 4.767275 4.408127 47 H 4.896584 6.872469 5.984035 4.909721 4.823195 48 H 3.556775 5.130746 4.542090 4.415794 4.737550 46 47 48 46 H 0.000000 47 H 1.775401 0.000000 48 H 1.774650 1.771091 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2295883 0.0722156 0.0655257 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2349733983 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-53453.chk" B after Tr= 0.000013 0.000006 -0.000009 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40649283. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 1097. Iteration 1 A*A^-1 deviation from orthogonality is 2.52D-15 for 1650 1458. Iteration 1 A^-1*A deviation from unit magnitude is 4.11D-15 for 1097. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 2210 1155. Error on total polarization charges = 0.00935 SCF Done: E(RAPF) = -1794.20712089 A.U. after 4 cycles NFock= 4 Conv=0.20D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000016 0.000000215 0.000000041 2 9 0.000000203 0.000000848 0.000000409 3 9 -0.000000063 0.000000699 0.000000131 4 8 -0.000000077 0.000000161 -0.000000102 5 7 0.000000457 -0.000000125 0.000000492 6 7 0.000000274 -0.000000320 0.000000486 7 7 0.000000532 -0.000000194 0.000000625 8 7 0.000000019 -0.000000172 -0.000000118 9 7 -0.000000399 -0.000001672 -0.000000826 10 6 0.000000451 -0.000000440 0.000000460 11 6 0.000000452 0.000000135 0.000000601 12 6 0.000000352 0.000000239 0.000000333 13 6 0.000000105 0.000000176 0.000000231 14 6 -0.000000060 0.000000344 -0.000000004 15 6 -0.000000313 0.000000621 -0.000000203 16 6 -0.000000332 0.000000290 -0.000000067 17 6 -0.000000057 -0.000000094 -0.000000225 18 6 -0.000000144 -0.000000230 -0.000000161 19 6 -0.000000387 -0.000001425 -0.000000752 20 6 -0.000000232 -0.000000516 -0.000000475 21 6 -0.000000192 -0.000000776 -0.000000387 22 6 -0.000000376 -0.000000990 -0.000000463 23 6 -0.000000267 -0.000001150 -0.000000619 24 6 -0.000000345 -0.000000896 -0.000000697 25 6 -0.000000348 -0.000000578 -0.000000491 26 6 0.000000176 0.000000498 0.000000214 27 6 0.000000051 0.000000468 0.000000111 28 6 0.000000047 0.000000768 0.000000072 29 6 0.000000150 0.000000943 0.000000414 30 6 0.000000196 0.000000994 0.000000487 31 6 0.000000117 0.000000858 0.000000226 32 1 0.000000502 -0.000000657 0.000000508 33 1 0.000000548 0.000000276 0.000000749 34 1 -0.000000086 -0.000000069 -0.000000116 35 1 0.000000060 0.000000596 0.000000180 36 1 -0.000000150 -0.000000183 -0.000000206 37 1 -0.000000105 -0.000000737 -0.000000270 38 1 -0.000000233 -0.000001216 -0.000000496 39 1 -0.000000408 -0.000000961 -0.000000720 40 1 -0.000000293 -0.000000469 -0.000000470 41 1 -0.000000055 0.000000294 0.000000028 42 1 0.000000157 0.000001136 0.000000421 43 1 0.000000302 0.000001179 0.000000575 44 1 0.000000360 0.000000257 0.000000568 45 1 0.000000248 -0.000000027 0.000000302 46 1 -0.000000300 0.000000436 -0.000000330 47 1 -0.000000314 0.000000689 -0.000000303 48 1 -0.000000238 0.000000778 -0.000000166 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001672 RMS 0.000000498 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000271 RMS 0.000000046 Search for a local minimum. Step number 143 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 143 DE= 2.59D-11 DEPred=-8.26D-12 R=-3.14D+00 Trust test=-3.14D+00 RLast= 5.86D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 -1 -1 0 -1 ITU= 0 0 -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 ITU= -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= -1 -1 0 0 -1 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 -1 0 0 ITU= 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 0 -1 -1 0 0 0 -1 0 Eigenvalues --- 0.00222 0.00286 0.00302 0.00402 0.00504 Eigenvalues --- 0.00813 0.00948 0.01268 0.01473 0.01637 Eigenvalues --- 0.01795 0.01929 0.02049 0.02068 0.02079 Eigenvalues --- 0.02129 0.02143 0.02154 0.02175 0.02186 Eigenvalues --- 0.02195 0.02202 0.02213 0.02229 0.02234 Eigenvalues --- 0.02255 0.02268 0.02290 0.02305 0.02413 Eigenvalues --- 0.02476 0.02502 0.03123 0.04586 0.04694 Eigenvalues --- 0.04884 0.05088 0.05497 0.05563 0.05582 Eigenvalues --- 0.05801 0.06104 0.06284 0.06627 0.07318 Eigenvalues --- 0.07400 0.08459 0.08638 0.09900 0.12600 Eigenvalues --- 0.15078 0.15507 0.15784 0.15944 0.15959 Eigenvalues --- 0.15994 0.16001 0.16002 0.16011 0.16021 Eigenvalues --- 0.16026 0.16121 0.16191 0.16967 0.18637 Eigenvalues --- 0.19119 0.19349 0.20690 0.21998 0.22062 Eigenvalues --- 0.22355 0.22818 0.23015 0.23409 0.23760 Eigenvalues --- 0.23982 0.24477 0.24678 0.24852 0.24981 Eigenvalues --- 0.25087 0.25173 0.25808 0.26404 0.26583 Eigenvalues --- 0.27226 0.28521 0.29405 0.30088 0.31096 Eigenvalues --- 0.32188 0.33623 0.34445 0.34502 0.34532 Eigenvalues --- 0.34671 0.34741 0.34816 0.34997 0.35354 Eigenvalues --- 0.35415 0.35439 0.35466 0.35496 0.35577 Eigenvalues --- 0.35686 0.35982 0.36126 0.36543 0.37110 Eigenvalues --- 0.39627 0.40892 0.41299 0.42137 0.42340 Eigenvalues --- 0.42872 0.44216 0.45320 0.45568 0.46570 Eigenvalues --- 0.46785 0.46879 0.47225 0.47366 0.47549 Eigenvalues --- 0.47935 0.48504 0.49181 0.51298 0.51475 Eigenvalues --- 0.52637 0.53756 0.54057 0.56218 0.59269 Eigenvalues --- 0.65091 0.67583 1.26679 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 143 142 141 140 139 138 137 136 135 134 RFO step: Lambda=-2.64520590D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.21648126D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001658 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28399 -0.00000 0.00000 -0.00000 -0.00000 3.28399 R2 3.24078 -0.00000 0.00000 -0.00000 -0.00000 3.24078 R3 2.56040 0.00000 0.00000 0.00000 0.00000 2.56040 R4 2.54003 -0.00000 0.00000 -0.00000 -0.00000 2.54003 R5 2.65202 -0.00000 0.00000 -0.00000 -0.00000 2.65202 R6 1.84701 0.00000 0.00000 -0.00000 -0.00000 1.84701 R7 2.55187 -0.00000 0.00000 -0.00000 -0.00000 2.55187 R8 2.54375 0.00000 0.00000 0.00000 0.00000 2.54375 R9 2.73198 -0.00000 0.00000 -0.00000 -0.00000 2.73198 R10 2.49770 0.00000 0.00000 0.00000 0.00000 2.49770 R11 2.56659 0.00000 0.00000 0.00000 0.00000 2.56659 R12 2.49785 -0.00000 0.00000 -0.00000 -0.00000 2.49785 R13 2.46561 0.00000 0.00000 0.00000 0.00000 2.46561 R14 2.60519 -0.00000 0.00000 0.00000 0.00000 2.60519 R15 2.19787 0.00000 0.00000 0.00000 0.00000 2.19787 R16 2.04441 0.00000 0.00000 0.00000 0.00000 2.04441 R17 2.04293 -0.00000 0.00000 -0.00000 -0.00000 2.04293 R18 2.93706 0.00000 0.00000 0.00000 0.00000 2.93706 R19 2.06209 -0.00000 0.00000 -0.00000 -0.00000 2.06209 R20 2.06233 -0.00000 0.00000 0.00000 0.00000 2.06233 R21 2.95973 0.00000 0.00000 0.00000 0.00000 2.95973 R22 2.88182 0.00000 0.00000 0.00000 0.00000 2.88182 R23 2.89967 0.00000 0.00000 0.00000 0.00000 2.89967 R24 2.84265 0.00000 0.00000 0.00000 0.00000 2.84265 R25 2.06638 -0.00000 0.00000 -0.00000 -0.00000 2.06638 R26 2.06435 0.00000 0.00000 0.00000 0.00000 2.06435 R27 2.06555 -0.00000 0.00000 -0.00000 -0.00000 2.06555 R28 2.06492 0.00000 0.00000 0.00000 0.00000 2.06492 R29 2.59246 -0.00000 0.00000 0.00000 0.00000 2.59246 R30 2.04197 -0.00000 0.00000 -0.00000 -0.00000 2.04197 R31 2.77702 -0.00000 0.00000 -0.00000 -0.00000 2.77702 R32 2.70086 0.00000 0.00000 0.00000 0.00000 2.70086 R33 2.65142 0.00000 0.00000 0.00000 0.00000 2.65142 R34 2.65026 -0.00000 0.00000 -0.00000 -0.00000 2.65026 R35 2.61765 -0.00000 0.00000 -0.00000 -0.00000 2.61765 R36 2.05050 -0.00000 0.00000 -0.00000 -0.00000 2.05050 R37 2.65080 0.00000 0.00000 0.00000 0.00000 2.65080 R38 2.04971 0.00000 0.00000 0.00000 0.00000 2.04971 R39 2.64891 0.00000 0.00000 0.00000 0.00000 2.64891 R40 2.61958 0.00000 0.00000 0.00000 0.00000 2.61958 R41 2.04993 0.00000 0.00000 0.00000 0.00000 2.04993 R42 2.04882 -0.00000 0.00000 -0.00000 -0.00000 2.04882 R43 2.63789 0.00000 0.00000 0.00000 0.00000 2.63789 R44 2.63943 0.00000 0.00000 0.00000 0.00000 2.63943 R45 2.62049 0.00000 0.00000 0.00000 0.00000 2.62049 R46 2.04610 0.00000 0.00000 0.00000 0.00000 2.04610 R47 2.61997 -0.00000 0.00000 -0.00000 -0.00000 2.61997 R48 2.62934 -0.00000 0.00000 0.00000 0.00000 2.62934 R49 2.04877 -0.00000 0.00000 -0.00000 -0.00000 2.04877 R50 2.61846 -0.00000 0.00000 -0.00000 -0.00000 2.61846 R51 2.04931 -0.00000 0.00000 -0.00000 -0.00000 2.04931 A1 1.56409 -0.00000 0.00000 0.00000 0.00000 1.56409 A2 1.85758 -0.00000 0.00000 -0.00000 -0.00000 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D121 3.13882 0.00000 0.00000 0.00000 0.00000 3.13882 D122 -0.00061 0.00000 0.00000 0.00000 0.00000 -0.00061 D123 -0.00349 0.00000 0.00000 0.00000 0.00000 -0.00349 D124 3.14026 0.00000 0.00000 0.00000 0.00000 3.14026 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 0.000017 0.000004 NO Predicted change in Energy=-6.197676D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965006 7.977805 6.696179 2 9 0 -2.000555 10.814035 2.790446 3 9 0 2.384592 9.355874 -0.047431 4 8 0 1.084285 8.430108 4.473324 5 7 0 1.112234 11.209731 5.093614 6 7 0 2.117111 10.937276 5.953586 7 7 0 2.694600 12.634670 4.573019 8 7 0 -0.488045 7.380430 6.491699 9 7 0 3.764725 4.202469 11.976112 10 6 0 3.038856 11.816497 5.600998 11 6 0 1.474419 12.219245 4.280177 12 6 0 -0.110568 10.438700 5.111384 13 6 0 -0.053999 9.196426 4.179093 14 6 0 -1.351653 8.342117 4.377332 15 6 0 -1.365907 7.116379 3.454369 16 6 0 -1.473552 7.894171 5.808172 17 6 0 -2.183211 7.277920 8.052647 18 6 0 -0.863215 7.031636 7.771603 19 6 0 2.980868 4.684905 11.265097 20 6 0 0.124511 6.436284 8.682369 21 6 0 -0.109843 6.366561 10.063973 22 6 0 0.820460 5.791101 10.913779 23 6 0 2.016712 5.277022 10.391875 24 6 0 2.266429 5.348593 9.014411 25 6 0 1.326446 5.923439 8.173222 26 6 0 0.067773 9.647529 2.727445 27 6 0 1.184456 9.289982 1.969985 28 6 0 1.297013 9.716447 0.655299 29 6 0 0.330567 10.498859 0.042114 30 6 0 -0.788110 10.862855 0.785097 31 6 0 -0.898399 10.436319 2.098821 32 1 0 3.991817 11.872387 6.110069 33 1 0 0.826379 12.616673 3.511537 34 1 0 0.907645 7.989445 5.327673 35 1 0 -2.211412 8.975230 4.141368 36 1 0 -2.733404 7.070023 8.959113 37 1 0 -1.019837 6.780951 10.485378 38 1 0 0.631566 5.744512 11.980850 39 1 0 3.191768 4.951529 8.610887 40 1 0 1.515264 5.972361 7.106721 41 1 0 1.959306 8.679500 2.416377 42 1 0 0.452554 10.813419 -0.988216 43 1 0 -1.576567 11.472911 0.358251 44 1 0 -0.940310 11.089424 4.830621 45 1 0 -0.256495 10.114575 6.143208 46 1 0 -0.483925 6.497376 3.634077 47 1 0 -2.259252 6.513441 3.636410 48 1 0 -1.368447 7.423869 2.405820 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.922308 0.000000 3 F 8.717428 5.423033 0.000000 4 O 4.641381 4.246343 4.794274 0.000000 5 N 5.444028 3.892380 5.611241 2.848130 0.000000 6 N 5.927716 5.193826 6.211649 3.089304 1.350393 7 N 7.630552 5.341981 5.674078 4.503487 2.192111 8 N 2.556170 5.270352 7.410442 2.765481 4.379393 9 N 9.349873 12.701485 13.154008 9.019397 10.173800 10 C 7.209808 5.856603 6.195763 4.069352 2.082660 11 C 6.598134 4.033529 5.268349 3.814063 1.346097 12 C 4.088447 3.016568 5.831955 2.422651 1.445700 13 C 4.036671 2.886881 4.882178 1.403391 2.499969 14 C 2.848277 3.008266 5.879265 2.439416 3.847988 15 C 3.715980 3.810018 5.598588 2.961013 5.058047 16 C 1.737810 4.232022 7.163095 2.934549 4.264952 17 C 1.714949 6.342574 9.528588 4.981528 5.922413 18 C 2.543481 6.357045 8.779956 4.077638 5.341395 19 C 8.189727 11.584496 12.253440 7.984470 9.173459 20 C 3.983259 7.641686 9.478469 4.755267 6.053144 21 C 4.700010 8.732641 10.835068 6.077790 7.046576 22 C 6.074502 9.958742 11.631949 6.965158 7.957450 23 C 6.765347 10.226373 11.213897 6.770571 8.005416 24 C 6.297211 9.317508 9.909048 5.613793 7.145470 25 C 4.981831 7.997572 8.971088 4.475632 6.121663 26 C 5.266552 2.375434 3.626658 2.358708 3.021610 27 C 6.424698 3.624940 2.348326 2.648796 3.667112 28 C 7.594729 4.078909 1.344125 4.034505 4.686436 29 C 7.841753 3.617567 2.352329 4.948075 5.160814 30 C 6.928440 2.343892 3.609727 4.798660 4.721753 31 C 5.608106 1.354903 4.068389 3.687030 3.689119 32 H 7.994290 6.931705 6.843305 4.793951 3.124786 33 H 6.784956 3.429436 5.072188 4.303356 2.136391 34 H 4.107355 4.782621 5.739359 0.977393 3.235256 35 H 2.844261 2.291431 6.230103 3.356929 4.116600 36 H 2.449199 7.253079 10.608338 6.045402 6.846035 37 H 4.424270 8.742972 11.364877 6.579654 7.295953 38 H 6.771313 10.820890 12.680480 7.986259 8.805321 39 H 7.122522 9.757394 9.747629 5.801847 7.474005 40 H 4.925765 7.377874 7.961519 3.627815 5.625395 41 H 6.561854 4.514052 2.590116 2.249196 3.779841 42 H 8.875266 4.505112 2.596590 5.992301 6.130326 43 H 7.369725 2.555279 4.509679 5.768241 5.451842 44 H 4.154741 2.315659 6.152688 3.361341 2.072819 45 H 3.493936 3.843437 6.773107 2.724635 2.043143 46 H 4.209976 4.652464 5.472925 2.626608 5.185003 47 H 3.464771 4.390636 6.573842 3.943764 5.962005 48 H 4.611185 3.469975 4.882252 3.361990 5.264101 6 7 8 9 10 6 N 0.000000 7 N 2.262876 0.000000 8 N 4.441572 6.435651 0.000000 9 N 9.183849 11.271778 7.633103 0.000000 10 C 1.321727 1.358182 5.736817 9.957027 0.000000 11 C 2.203814 1.321808 5.670646 11.346437 2.086681 12 C 2.433194 3.602927 3.376504 10.051516 3.472307 13 C 3.300470 4.419445 2.972269 10.015775 4.295618 14 C 4.609962 5.902242 2.478146 10.052634 5.731077 15 C 5.742540 6.941947 3.172655 10.365054 6.789777 16 C 4.708980 6.432062 1.304747 8.894475 5.982423 17 C 6.024094 8.037140 2.306654 7.760793 7.340248 18 C 5.238469 7.367698 1.378609 6.862937 6.544660 19 C 8.249265 10.395414 6.487260 1.163064 9.107414 20 C 5.628112 7.868425 2.462858 5.393499 6.850909 21 C 6.538046 8.792308 3.732574 4.832375 7.715845 22 C 7.264154 9.515886 4.877801 3.510128 8.333807 23 C 7.193537 9.404978 5.090139 2.592299 8.170803 24 C 6.373721 8.543782 4.252007 3.511433 7.354034 25 C 5.539901 7.737825 2.871014 4.834140 6.654083 26 C 4.033760 4.385130 4.429253 11.351386 4.667875 27 C 4.410499 4.499250 5.185513 11.517949 4.796492 28 C 5.498621 5.081122 6.535057 12.831771 5.648377 29 C 6.191079 5.538902 7.210539 13.923300 6.322357 30 C 5.929514 5.442146 6.691983 13.795937 6.224789 31 C 4.919703 4.885084 5.366957 12.576426 5.447211 32 H 2.100819 2.150900 6.355508 9.658658 1.081856 33 H 3.232641 2.148794 6.166629 12.291531 3.146614 34 H 3.247196 5.033967 1.916718 8.167364 4.388974 35 H 5.086244 6.135697 3.322264 10.948821 6.145619 36 H 6.893209 8.925601 3.350540 7.716918 8.192981 37 H 6.903087 9.111479 4.073284 5.635858 8.104744 38 H 8.093179 10.325035 5.836140 3.492077 9.130529 39 H 6.636664 8.693803 4.891987 3.494868 7.497373 40 H 5.132477 7.224738 2.524709 5.648324 6.224344 41 H 4.199322 4.564551 4.928017 10.709429 4.598694 42 H 7.139658 6.266662 8.283675 14.924775 7.149326 43 H 6.725915 6.112022 7.453353 14.709297 6.993323 44 H 3.260679 3.958120 4.089054 10.982966 4.117751 45 H 2.519286 4.186327 2.765973 9.227458 3.748316 46 H 5.644309 6.975027 2.990953 9.638836 6.676212 47 H 6.640194 7.930153 3.470089 10.544170 7.749320 48 H 6.089317 6.953959 4.179880 11.327725 6.994902 11 12 13 14 15 11 C 0.000000 12 C 2.524565 0.000000 13 C 3.388763 1.554224 0.000000 14 C 4.798775 2.544560 1.566221 0.000000 15 C 5.898191 3.919107 2.563772 1.534438 0.000000 16 C 5.452666 2.969489 2.522874 1.504267 2.481318 17 C 7.212938 4.789302 4.818571 3.915603 4.673141 18 C 6.675768 4.387634 4.271682 3.671104 4.347228 19 C 10.383871 8.973925 8.931724 8.921168 9.263585 20 C 7.392171 5.369035 5.284859 4.934025 5.478673 21 C 8.379505 6.411744 6.530166 6.146772 6.769549 22 C 9.260312 7.492315 7.597164 7.345127 7.885389 23 C 9.265064 7.684519 7.632053 7.544231 7.934378 24 C 8.381295 6.840535 6.600795 6.599560 6.872627 25 C 7.403707 5.641582 5.345198 5.237461 5.562324 26 C 3.317130 2.518118 1.524994 2.537912 2.998430 27 C 3.741878 3.586785 2.534301 3.622929 3.665010 28 C 4.408538 4.728596 3.809564 4.770507 4.656854 29 C 4.714797 5.088783 4.354173 5.125965 5.095359 30 C 4.378860 4.399515 3.851638 4.424461 4.636265 31 C 3.683396 3.113875 2.564738 3.127736 3.616363 32 H 3.131471 4.458967 5.220925 6.634595 7.640522 33 H 1.081069 2.860235 3.594271 4.874961 5.921370 34 H 4.394279 2.661276 1.923745 2.476278 3.072548 35 H 4.912052 2.737923 2.169051 1.093480 2.154571 36 H 8.130972 5.747372 5.877873 4.951785 5.672248 37 H 8.619795 6.563971 6.821773 6.313126 7.047507 38 H 10.096184 8.353187 8.558803 8.276122 8.864130 39 H 8.632731 7.298013 6.942258 7.075433 7.214476 40 H 6.856718 5.154889 4.629058 4.613514 4.790574 41 H 4.029722 3.826516 2.725395 3.862851 3.818091 42 H 5.547659 6.136989 5.438046 6.176698 6.058999 43 H 5.024642 5.080454 4.701003 5.099555 5.348803 44 H 2.722205 1.091211 2.189402 2.814671 4.226144 45 H 3.300998 1.091336 2.177555 2.731171 4.177299 46 H 6.082133 4.225620 2.786888 2.169895 1.092406 47 H 6.849156 4.711693 3.515118 2.171810 1.093040 48 H 5.881388 4.241644 2.830941 2.174930 1.092708 16 17 18 19 20 16 C 0.000000 17 C 2.433321 0.000000 18 C 2.229695 1.371871 0.000000 19 C 7.740755 6.611450 5.699879 0.000000 20 C 3.597256 2.535839 1.469538 4.230437 0.000000 21 C 4.722832 3.029003 2.502969 3.717952 1.403073 22 C 5.979349 4.406670 3.774514 2.452439 2.424829 23 C 6.327856 5.207201 4.270654 1.429236 2.801201 24 C 5.545033 4.944349 3.764555 2.452855 2.425106 25 C 4.161399 3.763888 2.486768 3.718974 1.402459 26 C 3.865336 6.248180 5.757879 10.295886 6.765828 27 C 4.872881 7.237980 6.553766 10.527723 7.370426 28 C 6.127709 8.531068 7.906742 11.862529 8.750319 29 C 6.579260 8.992339 8.555218 12.914392 9.549921 30 C 5.874879 8.222856 7.968384 12.735881 9.099138 31 C 4.533498 6.861070 6.616159 11.495569 7.771083 32 H 6.766653 7.938117 7.054424 8.902597 7.150105 33 H 5.732908 7.627686 7.224647 11.299224 8.088716 34 H 2.431061 4.181524 3.166408 7.104312 3.778835 35 H 2.119283 4.263773 4.332874 9.803784 5.702935 36 H 3.492116 1.080562 2.215685 6.607515 2.940389 37 H 4.829220 2.742005 2.729825 4.583341 2.163138 38 H 6.866914 5.070018 4.648529 2.674751 3.408171 39 H 6.187048 5.883377 4.634019 2.675892 3.408471 40 H 3.783200 4.034597 2.687246 4.593216 2.152228 41 H 4.889328 7.133892 6.273796 9.762183 6.903705 42 H 7.643480 10.059037 9.631592 13.931789 10.620129 43 H 6.520707 8.784628 8.671308 13.631087 9.876852 44 H 3.383725 5.143328 5.012082 9.889185 6.133638 45 H 2.554147 3.924895 3.538967 8.136067 4.485791 46 H 2.767144 4.797976 4.189082 8.574515 5.085192 47 H 2.690779 4.482562 4.395141 9.433943 5.581217 48 H 3.436310 5.707170 5.403770 10.242326 6.526815 21 22 23 24 25 21 C 0.000000 22 C 1.385203 0.000000 23 C 2.411816 1.402741 0.000000 24 C 2.790074 2.427806 1.401745 0.000000 25 C 2.415414 2.790016 2.411793 1.386223 0.000000 26 C 8.038715 9.080454 9.035662 7.927224 6.716368 27 C 8.702543 9.610729 9.366149 8.144271 7.059315 28 C 10.085838 10.994174 10.725082 9.481174 8.420626 29 C 10.849309 11.857322 11.714446 10.524966 9.383026 30 C 10.333163 11.441171 11.461185 10.366238 9.135293 31 C 8.979332 10.111183 10.192693 9.150217 7.887609 32 H 7.922821 8.373481 8.107635 7.346567 6.837455 33 H 9.103561 10.068846 10.130470 9.229319 8.171949 34 H 5.108970 6.003741 5.850933 4.734177 3.541317 35 H 6.804337 8.074434 8.403727 7.546529 6.171363 36 H 2.932345 4.252800 5.275535 5.288167 4.291231 37 H 1.085076 2.133078 3.389864 3.874911 3.403885 38 H 2.147335 1.084662 2.159171 3.410175 3.874649 39 H 3.874843 3.410468 2.158384 1.084778 2.148391 40 H 3.397309 3.874184 3.395171 2.143039 1.084191 41 H 8.253289 9.046859 8.671143 7.397520 6.413864 42 H 11.926513 12.923487 12.751657 11.541534 10.421494 43 H 11.064679 12.224887 12.327786 11.278519 10.014884 44 H 7.098105 8.256958 8.570622 7.793870 6.557330 45 H 5.426004 6.527680 6.827926 6.109299 4.918565 46 H 6.442097 7.429287 7.308234 6.150784 4.920435 47 H 6.779019 7.935143 8.090051 7.124714 5.812745 48 H 7.832579 8.935469 8.935621 7.822567 6.540387 26 27 28 29 30 26 C 0.000000 27 C 1.395911 0.000000 28 C 2.410304 1.386701 0.000000 29 C 2.829280 2.430473 1.386428 0.000000 30 C 2.445868 2.787276 2.383030 1.391386 0.000000 31 C 1.396728 2.380961 2.724299 2.396730 1.385629 32 H 5.638285 5.629422 6.454809 7.218824 7.226492 33 H 3.163241 3.683948 4.097670 4.094858 3.621592 34 H 3.196218 3.611383 4.996521 5.879397 5.636228 35 H 2.765113 4.043006 5.001112 5.058358 4.105298 36 H 7.302316 8.314190 9.602143 10.032831 9.218692 37 H 8.341803 9.146915 10.517384 11.167282 10.526685 38 H 10.058673 10.634541 12.020283 12.854098 12.391844 39 H 8.150255 8.182485 9.464984 10.601095 10.584243 40 H 5.897469 6.123896 7.462349 8.473568 8.317776 41 H 2.147496 1.082750 2.148322 3.405875 3.869937 42 H 3.913246 3.406977 2.148860 1.084163 2.164793 43 H 3.413056 3.871190 3.380956 2.164689 1.084449 44 H 2.742014 3.991975 4.931936 4.989359 4.054722 45 H 3.462761 4.491334 5.717432 6.141308 5.436165 46 H 3.324127 3.653949 4.733633 5.438516 5.221745 47 H 4.007964 4.727079 5.638554 5.959000 5.404780 48 H 2.666615 3.192122 3.927456 4.234302 3.845798 31 32 33 34 35 31 C 0.000000 32 H 6.485878 0.000000 33 H 3.118424 4.162490 0.000000 34 H 4.435592 5.020109 4.971537 0.000000 35 H 2.833864 7.123858 4.783823 3.479599 0.000000 36 H 7.858931 8.741187 8.550641 5.223977 5.207010 37 H 9.149361 8.377513 9.278934 5.637159 6.817710 38 H 11.045739 9.127333 10.908428 7.027141 8.943017 39 H 9.445602 7.402192 9.505412 5.022514 8.084623 40 H 7.129639 6.475873 7.585959 2.757325 5.630156 41 H 3.369531 5.288572 4.240781 3.171405 4.523045 42 H 3.390734 8.002090 4.862021 6.933425 6.065335 43 H 2.136356 8.015603 4.126203 6.557514 4.577489 44 H 2.809099 5.155181 2.682100 3.643058 2.561365 45 H 4.107630 4.597734 3.789301 2.556657 3.021121 46 H 4.247832 7.419808 6.259209 2.651604 3.062893 47 H 4.427762 8.597276 6.840040 3.881777 2.513498 48 H 3.064319 7.889436 5.745005 3.746691 2.475770 36 37 38 39 40 36 H 0.000000 37 H 2.312868 0.000000 38 H 4.712844 2.457189 0.000000 39 H 6.302138 4.959649 4.305822 0.000000 40 H 4.763129 4.300683 4.958828 2.472909 0.000000 41 H 8.210928 8.808436 10.092383 7.334077 5.433700 42 H 11.095616 12.250391 13.925607 11.576175 9.491743 43 H 9.731316 11.175112 13.144398 11.548655 9.238902 44 H 6.034502 7.109538 9.064472 8.308925 6.115129 45 H 4.830496 5.527221 7.346031 6.681093 4.607105 46 H 5.808966 6.878076 8.454569 6.377225 4.041244 47 H 5.372687 6.965348 8.864410 7.543117 5.155851 48 H 6.703280 8.112590 9.924791 8.087699 5.702730 41 42 43 44 45 41 H 0.000000 42 H 4.291289 0.000000 43 H 4.953930 2.522943 0.000000 44 H 4.477062 5.989584 4.533649 0.000000 45 H 4.567108 7.200579 6.087150 1.772236 0.000000 46 H 3.494830 6.393028 6.056471 4.767275 4.408127 47 H 4.896583 6.872472 5.984039 4.909722 4.823197 48 H 3.556776 5.130748 4.542091 4.415796 4.737552 46 47 48 46 H 0.000000 47 H 1.775401 0.000000 48 H 1.774650 1.771091 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2295882 0.0722157 0.0655256 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2351211449 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-53453.chk" B after Tr= -0.000011 -0.000005 0.000008 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40649283. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1859. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2273 260. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 3496. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 2797 367. Error on total polarization charges = 0.00935 SCF Done: E(RAPF) = -1794.20712089 A.U. after 3 cycles NFock= 3 Conv=0.49D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000014 0.000000264 -0.000000056 2 9 0.000000362 0.000000755 0.000000489 3 9 0.000000034 0.000000687 0.000000039 4 8 -0.000000019 0.000000001 0.000000023 5 7 0.000000193 0.000000074 0.000000370 6 7 0.000000490 -0.000000401 0.000000397 7 7 0.000000518 -0.000000230 0.000000742 8 7 -0.000000193 0.000000006 -0.000000241 9 7 -0.000000488 -0.000001634 -0.000000902 10 6 0.000000513 -0.000000308 0.000000499 11 6 0.000000624 0.000000027 0.000000637 12 6 0.000000165 -0.000000011 0.000000342 13 6 0.000000042 0.000000383 -0.000000003 14 6 -0.000000036 0.000000499 0.000000029 15 6 -0.000000211 0.000000594 -0.000000221 16 6 -0.000000038 0.000000164 -0.000000126 17 6 -0.000000152 -0.000000100 -0.000000136 18 6 -0.000000168 -0.000000300 -0.000000177 19 6 -0.000000298 -0.000001462 -0.000000672 20 6 -0.000000200 -0.000000555 -0.000000324 21 6 -0.000000176 -0.000000752 -0.000000365 22 6 -0.000000187 -0.000001060 -0.000000514 23 6 -0.000000430 -0.000001072 -0.000000677 24 6 -0.000000366 -0.000000922 -0.000000608 25 6 -0.000000260 -0.000000661 -0.000000478 26 6 0.000000061 0.000000547 0.000000121 27 6 -0.000000080 0.000000555 0.000000171 28 6 0.000000054 0.000000652 0.000000350 29 6 0.000000156 0.000000996 0.000000245 30 6 0.000000159 0.000001016 0.000000463 31 6 0.000000204 0.000000687 0.000000608 32 1 0.000000466 -0.000000628 0.000000504 33 1 0.000000522 0.000000270 0.000000727 34 1 -0.000000071 -0.000000051 -0.000000099 35 1 0.000000024 0.000000596 0.000000127 36 1 -0.000000095 -0.000000198 -0.000000152 37 1 -0.000000123 -0.000000681 -0.000000279 38 1 -0.000000209 -0.000001202 -0.000000506 39 1 -0.000000434 -0.000000984 -0.000000707 40 1 -0.000000337 -0.000000465 -0.000000508 41 1 -0.000000072 0.000000345 -0.000000063 42 1 0.000000157 0.000001149 0.000000370 43 1 0.000000264 0.000001199 0.000000564 44 1 0.000000350 0.000000326 0.000000447 45 1 0.000000242 -0.000000047 0.000000316 46 1 -0.000000363 0.000000449 -0.000000351 47 1 -0.000000345 0.000000694 -0.000000285 48 1 -0.000000234 0.000000790 -0.000000129 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001634 RMS 0.000000498 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000297 RMS 0.000000048 Search for a local minimum. Step number 144 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 144 DE= -9.46D-11 DEPred=-6.20D-12 R= 1.53D+01 Trust test= 1.53D+01 RLast= 5.04D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 -1 -1 0 ITU= -1 0 0 -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 ITU= 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 -1 -1 0 0 -1 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 -1 0 ITU= 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 0 -1 -1 0 0 0 -1 Eigenvalues --- 0.00222 0.00286 0.00302 0.00402 0.00504 Eigenvalues --- 0.00813 0.00948 0.01268 0.01473 0.01637 Eigenvalues --- 0.01795 0.01929 0.02049 0.02068 0.02079 Eigenvalues --- 0.02129 0.02143 0.02154 0.02175 0.02186 Eigenvalues --- 0.02195 0.02202 0.02213 0.02229 0.02234 Eigenvalues --- 0.02255 0.02268 0.02290 0.02305 0.02413 Eigenvalues --- 0.02476 0.02502 0.03123 0.04586 0.04694 Eigenvalues --- 0.04884 0.05088 0.05497 0.05563 0.05582 Eigenvalues --- 0.05801 0.06104 0.06284 0.06627 0.07318 Eigenvalues --- 0.07400 0.08459 0.08638 0.09900 0.12600 Eigenvalues --- 0.15078 0.15507 0.15784 0.15944 0.15959 Eigenvalues --- 0.15994 0.16001 0.16002 0.16011 0.16021 Eigenvalues --- 0.16026 0.16121 0.16191 0.16967 0.18637 Eigenvalues --- 0.19119 0.19349 0.20690 0.21998 0.22062 Eigenvalues --- 0.22355 0.22818 0.23015 0.23409 0.23760 Eigenvalues --- 0.23982 0.24477 0.24678 0.24852 0.24981 Eigenvalues --- 0.25087 0.25173 0.25808 0.26404 0.26583 Eigenvalues --- 0.27226 0.28521 0.29405 0.30088 0.31096 Eigenvalues --- 0.32188 0.33623 0.34445 0.34502 0.34532 Eigenvalues --- 0.34671 0.34741 0.34816 0.34997 0.35354 Eigenvalues --- 0.35415 0.35439 0.35466 0.35496 0.35577 Eigenvalues --- 0.35686 0.35982 0.36126 0.36543 0.37110 Eigenvalues --- 0.39627 0.40892 0.41299 0.42137 0.42340 Eigenvalues --- 0.42872 0.44216 0.45320 0.45568 0.46570 Eigenvalues --- 0.46785 0.46879 0.47225 0.47366 0.47549 Eigenvalues --- 0.47935 0.48504 0.49181 0.51298 0.51475 Eigenvalues --- 0.52637 0.53756 0.54057 0.56218 0.59269 Eigenvalues --- 0.65091 0.67583 1.26679 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 144 143 142 141 140 139 138 137 136 135 RFO step: Lambda=-2.95467888D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.21648123D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001779 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28399 -0.00000 0.00000 0.00000 0.00000 3.28399 R2 3.24078 0.00000 0.00000 0.00000 0.00000 3.24078 R3 2.56040 -0.00000 0.00000 -0.00000 -0.00000 2.56039 R4 2.54003 0.00000 0.00000 0.00000 0.00000 2.54003 R5 2.65202 0.00000 0.00000 0.00000 0.00000 2.65202 R6 1.84701 0.00000 0.00000 0.00000 0.00000 1.84701 R7 2.55187 0.00000 0.00000 0.00000 0.00000 2.55187 R8 2.54375 -0.00000 0.00000 -0.00000 -0.00000 2.54375 R9 2.73198 0.00000 0.00000 0.00000 0.00000 2.73198 R10 2.49770 0.00000 0.00000 -0.00000 -0.00000 2.49770 R11 2.56659 -0.00000 0.00000 -0.00000 -0.00000 2.56659 R12 2.49785 -0.00000 0.00000 0.00000 0.00000 2.49785 R13 2.46561 -0.00000 0.00000 -0.00000 -0.00000 2.46561 R14 2.60519 0.00000 0.00000 0.00000 0.00000 2.60519 R15 2.19787 -0.00000 0.00000 -0.00000 -0.00000 2.19787 R16 2.04441 -0.00000 0.00000 -0.00000 -0.00000 2.04441 R17 2.04293 -0.00000 0.00000 0.00000 0.00000 2.04293 R18 2.93706 -0.00000 0.00000 -0.00000 -0.00000 2.93706 R19 2.06209 0.00000 0.00000 0.00000 0.00000 2.06209 R20 2.06233 0.00000 0.00000 0.00000 0.00000 2.06233 R21 2.95973 -0.00000 0.00000 -0.00000 -0.00000 2.95973 R22 2.88182 -0.00000 0.00000 -0.00000 -0.00000 2.88182 R23 2.89967 -0.00000 0.00000 -0.00000 -0.00000 2.89967 R24 2.84265 -0.00000 0.00000 -0.00000 -0.00000 2.84265 R25 2.06638 0.00000 0.00000 0.00000 0.00000 2.06638 R26 2.06435 -0.00000 0.00000 -0.00000 -0.00000 2.06435 R27 2.06555 0.00000 0.00000 0.00000 0.00000 2.06555 R28 2.06492 -0.00000 0.00000 -0.00000 -0.00000 2.06492 R29 2.59246 0.00000 0.00000 -0.00000 -0.00000 2.59246 R30 2.04197 0.00000 0.00000 0.00000 0.00000 2.04197 R31 2.77702 0.00000 0.00000 0.00000 0.00000 2.77702 R32 2.70086 0.00000 0.00000 0.00000 0.00000 2.70086 R33 2.65142 0.00000 0.00000 -0.00000 -0.00000 2.65142 R34 2.65026 0.00000 0.00000 0.00000 0.00000 2.65026 R35 2.61765 0.00000 0.00000 0.00000 0.00000 2.61765 R36 2.05050 0.00000 0.00000 0.00000 0.00000 2.05050 R37 2.65080 -0.00000 0.00000 -0.00000 -0.00000 2.65080 R38 2.04971 -0.00000 0.00000 0.00000 0.00000 2.04971 R39 2.64891 -0.00000 0.00000 0.00000 0.00000 2.64891 R40 2.61958 -0.00000 0.00000 -0.00000 -0.00000 2.61958 R41 2.04993 -0.00000 0.00000 -0.00000 -0.00000 2.04993 R42 2.04882 0.00000 0.00000 0.00000 0.00000 2.04882 R43 2.63789 -0.00000 0.00000 -0.00000 -0.00000 2.63789 R44 2.63943 -0.00000 0.00000 -0.00000 -0.00000 2.63943 R45 2.62049 -0.00000 0.00000 -0.00000 -0.00000 2.62049 R46 2.04610 -0.00000 0.00000 -0.00000 -0.00000 2.04610 R47 2.61997 0.00000 0.00000 0.00000 0.00000 2.61997 R48 2.62934 0.00000 0.00000 0.00000 0.00000 2.62934 R49 2.04877 0.00000 0.00000 0.00000 0.00000 2.04877 R50 2.61846 0.00000 0.00000 0.00000 0.00000 2.61846 R51 2.04931 0.00000 0.00000 0.00000 0.00000 2.04931 A1 1.56409 0.00000 0.00000 0.00000 0.00000 1.56409 A2 1.85758 0.00000 0.00000 0.00000 0.00000 1.85758 A3 1.91338 -0.00000 0.00000 -0.00000 -0.00000 1.91338 A4 2.11061 0.00000 0.00000 0.00000 0.00000 2.11061 A5 2.25878 0.00000 0.00000 0.00000 0.00000 2.25878 A6 1.78733 0.00000 0.00000 0.00000 0.00000 1.78733 A7 1.78476 0.00000 0.00000 -0.00000 -0.00000 1.78476 A8 1.96107 0.00000 0.00000 0.00000 0.00000 1.96107 A9 2.01072 -0.00000 0.00000 -0.00000 -0.00000 2.01072 A10 2.12132 0.00000 0.00000 0.00000 0.00000 2.12132 A11 2.15113 0.00000 0.00000 -0.00000 -0.00000 2.15113 A12 1.92858 0.00000 0.00000 0.00000 0.00000 1.92858 A13 2.14607 -0.00000 0.00000 -0.00000 -0.00000 2.14607 A14 2.20848 -0.00000 0.00000 -0.00000 -0.00000 2.20848 A15 1.96939 0.00000 0.00000 0.00000 0.00000 1.96939 A16 1.89858 -0.00000 0.00000 -0.00000 -0.00000 1.89858 A17 1.85784 -0.00000 0.00000 0.00000 0.00000 1.85784 A18 1.92835 -0.00000 0.00000 -0.00000 -0.00000 1.92835 A19 1.91199 -0.00000 0.00000 0.00000 0.00000 1.91199 A20 1.89515 0.00000 0.00000 0.00000 0.00000 1.89515 A21 1.91794 0.00000 0.00000 0.00000 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2.09597 A59 2.09304 0.00000 0.00000 0.00000 0.00000 2.09304 A60 2.09057 -0.00000 0.00000 -0.00000 -0.00000 2.09057 A61 2.09303 -0.00000 0.00000 -0.00000 -0.00000 2.09303 A62 2.09958 0.00000 0.00000 0.00000 0.00000 2.09958 A63 2.10886 -0.00000 0.00000 -0.00000 -0.00000 2.10886 A64 2.08274 -0.00000 0.00000 -0.00000 -0.00000 2.08274 A65 2.09156 0.00000 0.00000 0.00000 0.00000 2.09156 A66 2.09976 0.00000 0.00000 0.00000 0.00000 2.09976 A67 2.14152 -0.00000 0.00000 -0.00000 -0.00000 2.14152 A68 2.04182 0.00000 0.00000 0.00000 0.00000 2.04182 A69 2.09510 -0.00000 0.00000 -0.00000 -0.00000 2.09510 A70 2.08655 0.00000 0.00000 0.00000 0.00000 2.08655 A71 2.10154 -0.00000 0.00000 -0.00000 -0.00000 2.10154 A72 2.07013 0.00000 0.00000 0.00000 0.00000 2.07013 A73 2.07623 -0.00000 0.00000 -0.00000 -0.00000 2.07623 A74 2.13682 -0.00000 0.00000 0.00000 0.00000 2.13682 A75 2.06226 -0.00000 0.00000 -0.00000 -0.00000 2.06226 A76 2.10090 0.00000 0.00000 0.00000 0.00000 2.10090 A77 2.12003 0.00000 0.00000 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0.00008 -0.00000 0.00000 -0.00000 -0.00000 0.00008 D104 3.14111 -0.00000 0.00000 -0.00000 -0.00000 3.14111 D105 -0.01083 0.00000 0.00000 0.00000 0.00000 -0.01083 D106 3.12856 0.00000 0.00000 0.00000 0.00000 3.12856 D107 -3.13886 0.00000 0.00000 0.00000 0.00000 -3.13885 D108 0.00054 0.00000 0.00000 0.00000 0.00000 0.00054 D109 3.14109 -0.00000 0.00000 0.00000 0.00000 3.14109 D110 -0.00063 0.00000 0.00000 0.00000 0.00000 -0.00063 D111 0.00006 -0.00000 0.00000 -0.00000 -0.00000 0.00006 D112 3.14153 0.00000 0.00000 -0.00000 -0.00000 3.14153 D113 -3.14116 0.00000 0.00000 0.00000 0.00000 -3.14116 D114 0.00016 0.00000 0.00000 0.00000 0.00000 0.00016 D115 0.00055 0.00000 0.00000 0.00000 0.00000 0.00055 D116 -3.14131 0.00000 0.00000 0.00000 0.00000 -3.14131 D117 0.00006 -0.00000 0.00000 -0.00000 -0.00000 0.00006 D118 -3.14080 -0.00000 0.00000 -0.00000 -0.00000 -3.14080 D119 -3.14126 0.00000 0.00000 -0.00000 -0.00000 -3.14126 D120 0.00106 0.00000 0.00000 -0.00000 -0.00000 0.00106 D121 3.13882 -0.00000 0.00000 -0.00000 -0.00000 3.13882 D122 -0.00061 -0.00000 0.00000 -0.00000 -0.00000 -0.00061 D123 -0.00349 -0.00000 0.00000 -0.00000 -0.00000 -0.00349 D124 3.14026 -0.00000 0.00000 -0.00000 -0.00000 3.14026 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 0.000018 0.000004 NO Predicted change in Energy=-6.904465D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965001 7.977810 6.696178 2 9 0 -2.000556 10.814028 2.790446 3 9 0 2.384595 9.355883 -0.047432 4 8 0 1.084290 8.430111 4.473325 5 7 0 1.112228 11.209735 5.093616 6 7 0 2.117104 10.937283 5.953590 7 7 0 2.694588 12.634683 4.573028 8 7 0 -0.488042 7.380426 6.491697 9 7 0 3.764718 4.202453 11.976110 10 6 0 3.038845 11.816510 5.601007 11 6 0 1.474410 12.219253 4.280182 12 6 0 -0.110572 10.438700 5.111382 13 6 0 -0.053997 9.196426 4.179092 14 6 0 -1.351648 8.342113 4.377329 15 6 0 -1.365897 7.116374 3.454367 16 6 0 -1.473548 7.894169 5.808169 17 6 0 -2.183206 7.277926 8.052648 18 6 0 -0.863212 7.031637 7.771602 19 6 0 2.980863 4.684894 11.265096 20 6 0 0.124512 6.436283 8.682369 21 6 0 -0.109828 6.366589 10.063976 22 6 0 0.820473 5.791125 10.913782 23 6 0 2.016710 5.277014 10.391875 24 6 0 2.266414 5.348558 9.014406 25 6 0 1.326433 5.923407 8.173218 26 6 0 0.067776 9.647529 2.727444 27 6 0 1.184460 9.289987 1.969984 28 6 0 1.297014 9.716452 0.655299 29 6 0 0.330566 10.498860 0.042113 30 6 0 -0.788112 10.862852 0.785096 31 6 0 -0.898400 10.436316 2.098821 32 1 0 3.991804 11.872404 6.110081 33 1 0 0.826371 12.616678 3.511540 34 1 0 0.907649 7.989448 5.327673 35 1 0 -2.211409 8.975223 4.141363 36 1 0 -2.733399 7.070031 8.959115 37 1 0 -1.019809 6.781006 10.485383 38 1 0 0.631590 5.744559 11.980856 39 1 0 3.191740 4.951468 8.610880 40 1 0 1.515240 5.972308 7.106713 41 1 0 1.959312 8.679507 2.416376 42 1 0 0.452552 10.813420 -0.988217 43 1 0 -1.576572 11.472905 0.358251 44 1 0 -0.940315 11.089422 4.830615 45 1 0 -0.256502 10.114575 6.143206 46 1 0 -0.483915 6.497373 3.634079 47 1 0 -2.259242 6.513435 3.636406 48 1 0 -1.368434 7.423863 2.405819 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.922299 0.000000 3 F 8.717427 5.423033 0.000000 4 O 4.641380 4.246341 4.794277 0.000000 5 N 5.444018 3.892377 5.611244 2.848131 0.000000 6 N 5.927706 5.193823 6.211654 3.089304 1.350393 7 N 7.630542 5.341982 5.674088 4.503490 2.192111 8 N 2.556170 5.270349 7.410444 2.765482 4.379395 9 N 9.349873 12.701485 13.154016 9.019400 10.173811 10 C 7.209797 5.856602 6.195771 4.069355 2.082660 11 C 6.598124 4.033530 5.268354 3.814065 1.346097 12 C 4.088438 3.016563 5.831956 2.422652 1.445700 13 C 4.036668 2.886879 4.882178 1.403391 2.499969 14 C 2.848277 3.008263 5.879265 2.439416 3.847987 15 C 3.715984 3.810017 5.598589 2.961013 5.058048 16 C 1.737811 4.232017 7.163096 2.934549 4.264951 17 C 1.714949 6.342566 9.528589 4.981527 5.922405 18 C 2.543481 6.357039 8.779958 4.077637 5.341393 19 C 8.189726 11.584495 12.253447 7.984473 9.173469 20 C 3.983259 7.641683 9.478473 4.755268 6.053145 21 C 4.700011 8.732629 10.835064 6.077781 7.046557 22 C 6.074503 9.958732 11.631947 6.965152 7.957436 23 C 6.765346 10.226371 11.213903 6.770573 8.005424 24 C 6.297209 9.317514 9.909063 5.613805 7.145498 25 C 4.981829 7.997579 8.971102 4.475646 6.121691 26 C 5.266549 2.375434 3.626658 2.358709 3.021611 27 C 6.424697 3.624939 2.348326 2.648798 3.667114 28 C 7.594727 4.078909 1.344125 4.034507 4.686438 29 C 7.841749 3.617567 2.352329 4.948076 5.160816 30 C 6.928434 2.343892 3.609727 4.798661 4.721754 31 C 5.608100 1.354903 4.068389 3.687029 3.689119 32 H 7.994279 6.931704 6.843315 4.793954 3.124786 33 H 6.784948 3.429438 5.072192 4.303359 2.136391 34 H 4.107354 4.782618 5.739362 0.977393 3.235257 35 H 2.844260 2.291427 6.230101 3.356930 4.116600 36 H 2.449201 7.253071 10.608339 6.045401 6.846026 37 H 4.424272 8.742950 11.364864 6.579637 7.295915 38 H 6.771314 10.820875 12.680473 7.986248 8.805296 39 H 7.122520 9.757408 9.747652 5.801868 7.474050 40 H 4.925762 7.377888 7.961542 3.627843 5.625444 41 H 6.561855 4.514052 2.590116 2.249200 3.779843 42 H 8.875262 4.505112 2.596590 5.992303 6.130328 43 H 7.369718 2.555279 4.509679 5.768241 5.451842 44 H 4.154733 2.315652 6.152684 3.361341 2.072819 45 H 3.493925 3.843430 6.773108 2.724636 2.043143 46 H 4.209980 4.652465 5.472929 2.626609 5.185005 47 H 3.464779 4.390634 6.573842 3.943765 5.962005 48 H 4.611189 3.469976 4.882250 3.361989 5.264101 6 7 8 9 10 6 N 0.000000 7 N 2.262875 0.000000 8 N 4.441573 6.435653 0.000000 9 N 9.183862 11.271792 7.633103 0.000000 10 C 1.321727 1.358182 5.736819 9.957042 0.000000 11 C 2.203814 1.321808 5.670649 11.346449 2.086681 12 C 2.433195 3.602928 3.376506 10.051524 3.472307 13 C 3.300470 4.419447 2.972270 10.015779 4.295620 14 C 4.609961 5.902244 2.478146 10.052634 5.731077 15 C 5.742539 6.941951 3.172653 10.365049 6.789779 16 C 4.708978 6.432061 1.304747 8.894475 5.982421 17 C 6.024085 8.037131 2.306655 7.760792 7.340239 18 C 5.238465 7.367696 1.378609 6.862937 6.544657 19 C 8.249276 10.395426 6.487260 1.163064 9.107427 20 C 5.628112 7.868426 2.462858 5.393499 6.850909 21 C 6.538023 8.792284 3.732572 4.832375 7.715820 22 C 7.264138 9.515868 4.877799 3.510128 8.333788 23 C 7.193545 9.404987 5.090138 2.592299 8.170813 24 C 6.373754 8.543816 4.252009 3.511433 7.354070 25 C 5.539933 7.737858 2.871017 4.834140 6.654118 26 C 4.033761 4.385135 4.429253 11.351390 4.667878 27 C 4.410502 4.499258 5.185515 11.517955 4.796498 28 C 5.498624 5.081130 6.535058 12.831778 5.648384 29 C 6.191082 5.538911 7.210539 13.923305 6.322363 30 C 5.929515 5.442152 6.691982 13.795940 6.224794 31 C 4.919703 4.885088 5.366956 12.576429 5.447214 32 H 2.100819 2.150900 6.355510 9.658675 1.081856 33 H 3.232641 2.148794 6.166632 12.291542 3.146614 34 H 3.247197 5.033970 1.916719 8.167367 4.388976 35 H 5.086243 6.135698 3.322265 10.948822 6.145620 36 H 6.893199 8.925589 3.350540 7.716915 8.192969 37 H 6.903043 9.111433 4.073280 5.635858 8.104696 38 H 8.093149 10.325003 5.836138 3.492077 9.130495 39 H 6.636717 8.693859 4.891991 3.494868 7.497434 40 H 5.132534 7.224794 2.524714 5.648324 6.224405 41 H 4.199325 4.564558 4.928021 10.709436 4.598701 42 H 7.139661 6.266671 8.283675 14.924782 7.149333 43 H 6.725916 6.112028 7.453351 14.709300 6.993327 44 H 3.260679 3.958119 4.089058 10.982976 4.117751 45 H 2.519287 4.186327 2.765977 9.227468 3.748316 46 H 5.644310 6.975033 2.990950 9.638829 6.676216 47 H 6.640193 7.930155 3.470088 10.544164 7.749321 48 H 6.089316 6.953962 4.179878 11.327719 6.994904 11 12 13 14 15 11 C 0.000000 12 C 2.524565 0.000000 13 C 3.388765 1.554223 0.000000 14 C 4.798776 2.544559 1.566221 0.000000 15 C 5.898194 3.919106 2.563772 1.534438 0.000000 16 C 5.452665 2.969488 2.522874 1.504266 2.481318 17 C 7.212931 4.789296 4.818569 3.915603 4.673144 18 C 6.675766 4.387633 4.271682 3.671104 4.347228 19 C 10.383882 8.973933 8.931727 8.921168 9.263580 20 C 7.392172 5.369036 5.284860 4.934025 5.478671 21 C 8.379485 6.411730 6.530157 6.146769 6.769551 22 C 9.260298 7.492306 7.597158 7.345125 7.885389 23 C 9.265072 7.684526 7.632056 7.544231 7.934373 24 C 8.381325 6.840556 6.600807 6.599563 6.872618 25 C 7.403736 5.641604 5.345211 5.237464 5.562316 26 C 3.317133 2.518117 1.524993 2.537912 2.998430 27 C 3.741882 3.586785 2.534302 3.622929 3.665011 28 C 4.408543 4.728595 3.809564 4.770506 4.656854 29 C 4.714802 5.088782 4.354173 5.125963 5.095359 30 C 4.378864 4.399513 3.851637 4.424459 4.636264 31 C 3.683399 3.113873 2.564737 3.127734 3.616363 32 H 3.131471 4.458968 5.220927 6.634596 7.640524 33 H 1.081069 2.860235 3.594273 4.874963 5.921373 34 H 4.394281 2.661277 1.923746 2.476278 3.072547 35 H 4.912053 2.737923 2.169051 1.093480 2.154570 36 H 8.130963 5.747365 5.877871 4.951786 5.672252 37 H 8.619755 6.563942 6.821755 6.313120 7.047512 38 H 10.096157 8.353170 8.558793 8.276119 8.864132 39 H 8.632778 7.298046 6.942277 7.075437 7.214464 40 H 6.856768 5.154926 4.629082 4.613519 4.790560 41 H 4.029727 3.826517 2.725396 3.862852 3.818092 42 H 5.547664 6.136988 5.438046 6.176697 6.058999 43 H 5.024645 5.080451 4.701002 5.099553 5.348802 44 H 2.722204 1.091212 2.189401 2.814670 4.226144 45 H 3.300997 1.091336 2.177555 2.731169 4.177298 46 H 6.082137 4.225620 2.786890 2.169896 1.092406 47 H 6.849157 4.711692 3.515118 2.171809 1.093040 48 H 5.881391 4.241642 2.830940 2.174930 1.092708 16 17 18 19 20 16 C 0.000000 17 C 2.433321 0.000000 18 C 2.229695 1.371871 0.000000 19 C 7.740755 6.611449 5.699879 0.000000 20 C 3.597256 2.535839 1.469538 4.230436 0.000000 21 C 4.722830 3.029006 2.502969 3.717952 1.403073 22 C 5.979348 4.406672 3.774514 2.452439 2.424829 23 C 6.327855 5.207199 4.270653 1.429236 2.801201 24 C 5.545034 4.944346 3.764555 2.452855 2.425106 25 C 4.161400 3.763885 2.486768 3.718974 1.402459 26 C 3.865335 6.248178 5.757878 10.295889 6.765829 27 C 4.872882 7.237980 6.553768 10.527728 7.370428 28 C 6.127708 8.531068 7.906743 11.862535 8.750321 29 C 6.579259 8.992337 8.555217 12.914397 9.549922 30 C 5.874876 8.222851 7.968382 12.735884 9.099138 31 C 4.533495 6.861065 6.616156 11.495571 7.771082 32 H 6.766652 7.938107 7.054421 8.902611 7.150106 33 H 5.732908 7.627679 7.224646 11.299234 8.088718 34 H 2.431060 4.181523 3.166408 7.104315 3.778836 35 H 2.119283 4.263773 4.332874 9.803785 5.702936 36 H 3.492117 1.080562 2.215685 6.607513 2.940388 37 H 4.829217 2.742011 2.729825 4.583342 2.163138 38 H 6.866913 5.070021 4.648529 2.674750 3.408171 39 H 6.187050 5.883373 4.634019 2.675892 3.408471 40 H 3.783202 4.034592 2.687245 4.593217 2.152228 41 H 4.889330 7.133894 6.273800 9.762190 6.903709 42 H 7.643478 10.059034 9.631591 13.931794 10.620130 43 H 6.520704 8.784622 8.671304 13.631089 9.876851 44 H 3.383725 5.143323 5.012082 9.889195 6.133642 45 H 2.554145 3.924887 3.538966 8.136077 4.485794 46 H 2.767143 4.797979 4.189081 8.574508 5.085189 47 H 2.690780 4.482568 4.395142 9.433938 5.581216 48 H 3.436310 5.707173 5.403769 10.242321 6.526813 21 22 23 24 25 21 C 0.000000 22 C 1.385203 0.000000 23 C 2.411816 1.402741 0.000000 24 C 2.790074 2.427806 1.401745 0.000000 25 C 2.415414 2.790016 2.411793 1.386223 0.000000 26 C 8.038707 9.080448 9.035665 7.927235 6.716380 27 C 8.702536 9.610725 9.366153 8.144284 7.059328 28 C 10.085832 10.994170 10.725086 9.481187 8.420639 29 C 10.849302 11.857317 11.714449 10.524978 9.383037 30 C 10.333154 11.441164 11.461187 10.366249 9.135303 31 C 8.979322 10.111175 10.192694 9.150227 7.887619 32 H 7.922794 8.373460 8.107645 7.346607 6.837492 33 H 9.103543 10.068833 10.130478 9.229346 8.171975 34 H 5.108962 6.003735 5.850935 4.734188 3.541331 35 H 6.804334 8.074432 8.403728 7.546532 6.171366 36 H 2.932349 4.252802 5.275532 5.288161 4.291225 37 H 1.085076 2.133079 3.389864 3.874912 3.403885 38 H 2.147336 1.084662 2.159171 3.410175 3.874649 39 H 3.874844 3.410468 2.158383 1.084778 2.148391 40 H 3.397309 3.874184 3.395172 2.143039 1.084191 41 H 8.253285 9.046856 8.671149 7.397536 6.413879 42 H 11.926506 12.923482 12.751661 11.541546 10.421506 43 H 11.064669 12.224879 12.327787 11.278528 10.014892 44 H 7.098093 8.256951 8.570629 7.793891 6.557351 45 H 5.425989 6.527671 6.827933 6.109322 4.918590 46 H 6.442098 7.429286 7.308228 6.150772 4.920424 47 H 6.779026 7.935148 8.090046 7.124702 5.812732 48 H 7.832579 8.935468 8.935617 7.822559 6.540380 26 27 28 29 30 26 C 0.000000 27 C 1.395910 0.000000 28 C 2.410304 1.386701 0.000000 29 C 2.829280 2.430473 1.386428 0.000000 30 C 2.445868 2.787276 2.383030 1.391386 0.000000 31 C 1.396727 2.380960 2.724299 2.396730 1.385629 32 H 5.638288 5.629428 6.454818 7.218831 7.226497 33 H 3.163245 3.683952 4.097674 4.094863 3.621596 34 H 3.196219 3.611385 4.996522 5.879398 5.636228 35 H 2.765112 4.043004 5.001110 5.058355 4.105295 36 H 7.302314 8.314190 9.602142 10.032829 9.218688 37 H 8.341787 9.146901 10.517370 11.167266 10.526667 38 H 10.058663 10.634532 12.020273 12.854088 12.391833 39 H 8.150274 8.182506 9.465006 10.601115 10.584261 40 H 5.897491 6.123919 7.462371 8.473588 8.317794 41 H 2.147496 1.082750 2.148322 3.405875 3.869937 42 H 3.913246 3.406977 2.148860 1.084163 2.164794 43 H 3.413056 3.871190 3.380956 2.164690 1.084449 44 H 2.742012 3.991972 4.931932 4.989354 4.054716 45 H 3.462761 4.491335 5.717433 6.141307 5.436162 46 H 3.324129 3.653953 4.733636 5.438520 5.221748 47 H 4.007963 4.727079 5.638553 5.958998 5.404777 48 H 2.666614 3.192120 3.927454 4.234301 3.845798 31 32 33 34 35 31 C 0.000000 32 H 6.485881 0.000000 33 H 3.118428 4.162490 0.000000 34 H 4.435591 5.020112 4.971540 0.000000 35 H 2.833861 7.123859 4.783825 3.479599 0.000000 36 H 7.858927 8.741174 8.550633 5.223976 5.207011 37 H 9.149342 8.377461 9.278897 5.637144 6.817704 38 H 11.045727 9.127295 10.908404 7.027131 8.943013 39 H 9.445619 7.402259 9.505455 5.022533 8.084628 40 H 7.129657 6.475938 7.586004 2.757354 5.630161 41 H 3.369530 5.288579 4.240785 3.171408 4.523046 42 H 3.390734 8.002099 4.862026 6.933427 6.065331 43 H 2.136356 8.015607 4.126207 6.557514 4.577485 44 H 2.809093 5.155181 2.682098 3.643059 2.561364 45 H 4.107627 4.597734 3.789300 2.556659 3.021119 46 H 4.247833 7.419811 6.259214 2.651603 3.062893 47 H 4.427760 8.597278 6.840042 3.881777 2.513497 48 H 3.064319 7.889437 5.745008 3.746689 2.475770 36 37 38 39 40 36 H 0.000000 37 H 2.312881 0.000000 38 H 4.712849 2.457190 0.000000 39 H 6.302130 4.959649 4.305822 0.000000 40 H 4.763120 4.300682 4.958828 2.472910 0.000000 41 H 8.210930 8.808424 10.092375 7.334100 5.433727 42 H 11.095614 12.250375 13.925597 11.576195 9.491763 43 H 9.731310 11.175093 13.144385 11.548672 9.238918 44 H 6.034498 7.109512 9.064458 8.308957 6.115163 45 H 4.830488 5.527190 7.346013 6.681128 4.607145 46 H 5.808969 6.878080 8.454571 6.377210 4.041225 47 H 5.372694 6.965362 8.864419 7.543099 5.155828 48 H 6.703284 8.112593 9.924792 8.087689 5.702718 41 42 43 44 45 41 H 0.000000 42 H 4.291289 0.000000 43 H 4.953930 2.522943 0.000000 44 H 4.477061 5.989579 4.533643 0.000000 45 H 4.567112 7.200578 6.087145 1.772236 0.000000 46 H 3.494834 6.393032 6.056473 4.767275 4.408127 47 H 4.896584 6.872469 5.984036 4.909721 4.823196 48 H 3.556775 5.130747 4.542091 4.415795 4.737550 46 47 48 46 H 0.000000 47 H 1.775401 0.000000 48 H 1.774650 1.771091 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2295883 0.0722156 0.0655257 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2349567740 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-53453.chk" B after Tr= 0.000011 0.000006 -0.000009 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40649283. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 49. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 2038 88. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 49. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 3595 1032. Error on total polarization charges = 0.00935 SCF Done: E(RAPF) = -1794.20712089 A.U. after 3 cycles NFock= 3 Conv=0.92D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000067 0.000000232 0.000000033 2 9 0.000000188 0.000000854 0.000000425 3 9 -0.000000079 0.000000700 0.000000146 4 8 -0.000000064 0.000000145 -0.000000100 5 7 0.000000531 -0.000000134 0.000000540 6 7 0.000000238 -0.000000285 0.000000406 7 7 0.000000591 -0.000000122 0.000000589 8 7 -0.000000010 -0.000000184 -0.000000044 9 7 -0.000000371 -0.000001690 -0.000000801 10 6 0.000000424 -0.000000526 0.000000539 11 6 0.000000358 0.000000068 0.000000610 12 6 0.000000364 0.000000261 0.000000340 13 6 0.000000113 0.000000202 0.000000275 14 6 -0.000000061 0.000000344 -0.000000024 15 6 -0.000000298 0.000000609 -0.000000201 16 6 -0.000000241 0.000000252 -0.000000001 17 6 -0.000000013 -0.000000113 -0.000000207 18 6 -0.000000119 -0.000000202 -0.000000282 19 6 -0.000000568 -0.000001315 -0.000000915 20 6 -0.000000235 -0.000000518 -0.000000467 21 6 -0.000000173 -0.000000787 -0.000000394 22 6 -0.000000266 -0.000001046 -0.000000492 23 6 -0.000000219 -0.000001175 -0.000000574 24 6 -0.000000356 -0.000000901 -0.000000582 25 6 -0.000000346 -0.000000584 -0.000000471 26 6 0.000000151 0.000000489 0.000000259 27 6 0.000000103 0.000000454 0.000000068 28 6 0.000000023 0.000000794 0.000000039 29 6 0.000000137 0.000000937 0.000000450 30 6 0.000000246 0.000000979 0.000000447 31 6 0.000000094 0.000000887 0.000000184 32 1 0.000000524 -0.000000647 0.000000508 33 1 0.000000542 0.000000291 0.000000726 34 1 -0.000000096 -0.000000060 -0.000000121 35 1 0.000000039 0.000000607 0.000000170 36 1 -0.000000154 -0.000000182 -0.000000208 37 1 -0.000000119 -0.000000746 -0.000000271 38 1 -0.000000244 -0.000001224 -0.000000519 39 1 -0.000000421 -0.000000937 -0.000000718 40 1 -0.000000292 -0.000000455 -0.000000461 41 1 -0.000000049 0.000000286 0.000000033 42 1 0.000000154 0.000001130 0.000000441 43 1 0.000000310 0.000001172 0.000000586 44 1 0.000000352 0.000000257 0.000000558 45 1 0.000000247 -0.000000033 0.000000286 46 1 -0.000000305 0.000000440 -0.000000328 47 1 -0.000000322 0.000000691 -0.000000299 48 1 -0.000000239 0.000000786 -0.000000176 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001690 RMS 0.000000499 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000285 RMS 0.000000057 Search for a local minimum. Step number 145 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 145 DE= 5.23D-11 DEPred=-6.90D-12 R=-7.57D+00 Trust test=-7.57D+00 RLast= 5.24D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 -1 -1 ITU= 0 -1 0 0 -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 ITU= -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 -1 -1 0 0 -1 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 -1 ITU= 0 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 0 -1 -1 0 0 0 Eigenvalues --- 0.00222 0.00286 0.00302 0.00402 0.00504 Eigenvalues --- 0.00813 0.00948 0.01268 0.01473 0.01637 Eigenvalues --- 0.01795 0.01929 0.02049 0.02068 0.02079 Eigenvalues --- 0.02129 0.02143 0.02154 0.02175 0.02186 Eigenvalues --- 0.02195 0.02202 0.02213 0.02229 0.02234 Eigenvalues --- 0.02255 0.02268 0.02290 0.02305 0.02413 Eigenvalues --- 0.02476 0.02502 0.03123 0.04586 0.04694 Eigenvalues --- 0.04884 0.05088 0.05497 0.05563 0.05582 Eigenvalues --- 0.05801 0.06104 0.06284 0.06627 0.07318 Eigenvalues --- 0.07400 0.08459 0.08638 0.09900 0.12600 Eigenvalues --- 0.15078 0.15507 0.15784 0.15944 0.15959 Eigenvalues --- 0.15994 0.16001 0.16002 0.16011 0.16021 Eigenvalues --- 0.16026 0.16121 0.16191 0.16967 0.18637 Eigenvalues --- 0.19119 0.19349 0.20690 0.21998 0.22062 Eigenvalues --- 0.22355 0.22818 0.23015 0.23409 0.23760 Eigenvalues --- 0.23982 0.24477 0.24678 0.24852 0.24981 Eigenvalues --- 0.25087 0.25173 0.25808 0.26404 0.26583 Eigenvalues --- 0.27226 0.28521 0.29405 0.30088 0.31096 Eigenvalues --- 0.32188 0.33623 0.34445 0.34502 0.34532 Eigenvalues --- 0.34671 0.34741 0.34816 0.34997 0.35354 Eigenvalues --- 0.35415 0.35439 0.35466 0.35496 0.35577 Eigenvalues --- 0.35686 0.35982 0.36126 0.36543 0.37110 Eigenvalues --- 0.39627 0.40892 0.41299 0.42137 0.42340 Eigenvalues --- 0.42872 0.44216 0.45320 0.45568 0.46570 Eigenvalues --- 0.46785 0.46879 0.47225 0.47366 0.47549 Eigenvalues --- 0.47935 0.48504 0.49181 0.51298 0.51475 Eigenvalues --- 0.52637 0.53756 0.54057 0.56218 0.59269 Eigenvalues --- 0.65091 0.67583 1.26679 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 145 144 143 142 141 140 139 138 137 136 RFO step: Lambda=-5.31848658D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.21648126D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002843 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28399 -0.00000 0.00000 -0.00000 -0.00000 3.28399 R2 3.24078 -0.00000 0.00000 -0.00000 -0.00000 3.24078 R3 2.56039 0.00000 0.00000 0.00000 0.00000 2.56039 R4 2.54003 -0.00000 0.00000 -0.00000 -0.00000 2.54003 R5 2.65202 -0.00000 0.00000 -0.00000 -0.00000 2.65202 R6 1.84701 -0.00000 0.00000 -0.00000 -0.00000 1.84701 R7 2.55187 -0.00000 0.00000 -0.00000 -0.00000 2.55187 R8 2.54375 0.00000 0.00000 0.00000 0.00000 2.54375 R9 2.73198 -0.00000 0.00000 -0.00000 -0.00000 2.73198 R10 2.49770 -0.00000 0.00000 0.00000 0.00000 2.49770 R11 2.56659 0.00000 0.00000 0.00000 0.00000 2.56659 R12 2.49785 0.00000 0.00000 -0.00000 -0.00000 2.49785 R13 2.46561 0.00000 0.00000 0.00000 0.00000 2.46561 R14 2.60519 -0.00000 0.00000 0.00000 0.00000 2.60519 R15 2.19787 0.00000 0.00000 0.00000 0.00000 2.19787 R16 2.04441 0.00000 0.00000 0.00000 0.00000 2.04441 R17 2.04293 -0.00000 0.00000 -0.00000 -0.00000 2.04293 R18 2.93706 0.00000 0.00000 0.00000 0.00000 2.93706 R19 2.06209 -0.00000 0.00000 -0.00000 -0.00000 2.06209 R20 2.06233 -0.00000 0.00000 -0.00000 -0.00000 2.06233 R21 2.95973 0.00000 0.00000 -0.00000 -0.00000 2.95973 R22 2.88182 0.00000 0.00000 0.00000 0.00000 2.88182 R23 2.89967 0.00000 0.00000 0.00000 0.00000 2.89967 R24 2.84265 0.00000 0.00000 0.00000 0.00000 2.84265 R25 2.06638 -0.00000 0.00000 -0.00000 -0.00000 2.06638 R26 2.06435 0.00000 0.00000 0.00000 0.00000 2.06435 R27 2.06555 -0.00000 0.00000 -0.00000 -0.00000 2.06555 R28 2.06492 0.00000 0.00000 0.00000 0.00000 2.06492 R29 2.59246 -0.00000 0.00000 0.00000 0.00000 2.59246 R30 2.04197 -0.00000 0.00000 -0.00000 -0.00000 2.04197 R31 2.77702 -0.00000 0.00000 -0.00000 -0.00000 2.77702 R32 2.70086 -0.00000 0.00000 -0.00000 -0.00000 2.70086 R33 2.65142 -0.00000 0.00000 0.00000 0.00000 2.65142 R34 2.65026 -0.00000 0.00000 -0.00000 -0.00000 2.65026 R35 2.61765 -0.00000 0.00000 -0.00000 -0.00000 2.61765 R36 2.05050 -0.00000 0.00000 -0.00000 -0.00000 2.05050 R37 2.65080 -0.00000 0.00000 0.00000 0.00000 2.65080 R38 2.04971 -0.00000 0.00000 -0.00000 -0.00000 2.04971 R39 2.64891 -0.00000 0.00000 -0.00000 -0.00000 2.64891 R40 2.61958 -0.00000 0.00000 0.00000 0.00000 2.61958 R41 2.04993 -0.00000 0.00000 -0.00000 -0.00000 2.04993 R42 2.04882 -0.00000 0.00000 -0.00000 -0.00000 2.04882 R43 2.63789 0.00000 0.00000 0.00000 0.00000 2.63789 R44 2.63943 0.00000 0.00000 0.00000 0.00000 2.63943 R45 2.62049 0.00000 0.00000 0.00000 0.00000 2.62049 R46 2.04610 0.00000 0.00000 0.00000 0.00000 2.04610 R47 2.61997 -0.00000 0.00000 -0.00000 -0.00000 2.61997 R48 2.62934 -0.00000 0.00000 -0.00000 -0.00000 2.62934 R49 2.04877 -0.00000 0.00000 -0.00000 -0.00000 2.04877 R50 2.61846 -0.00000 0.00000 -0.00000 -0.00000 2.61846 R51 2.04931 -0.00000 0.00000 -0.00000 -0.00000 2.04931 A1 1.56409 -0.00000 0.00000 -0.00000 -0.00000 1.56409 A2 1.85758 -0.00000 0.00000 -0.00000 -0.00000 1.85758 A3 1.91338 0.00000 0.00000 0.00000 0.00000 1.91338 A4 2.11061 -0.00000 0.00000 -0.00000 -0.00000 2.11061 A5 2.25878 -0.00000 0.00000 -0.00000 -0.00000 2.25878 A6 1.78733 -0.00000 0.00000 -0.00000 -0.00000 1.78733 A7 1.78476 -0.00000 0.00000 0.00000 0.00000 1.78476 A8 1.96107 -0.00000 0.00000 -0.00000 -0.00000 1.96107 A9 2.01072 0.00000 0.00000 0.00000 0.00000 2.01072 A10 2.12132 -0.00000 0.00000 -0.00000 -0.00000 2.12132 A11 2.15113 -0.00000 0.00000 0.00000 0.00000 2.15113 A12 1.92858 -0.00000 0.00000 -0.00000 -0.00000 1.92858 A13 2.14607 0.00000 0.00000 0.00000 0.00000 2.14607 A14 2.20848 0.00000 0.00000 0.00000 0.00000 2.20848 A15 1.96939 -0.00000 0.00000 -0.00000 -0.00000 1.96939 A16 1.89858 0.00000 0.00000 0.00000 0.00000 1.89858 A17 1.85784 0.00000 0.00000 -0.00000 -0.00000 1.85784 A18 1.92835 0.00000 0.00000 0.00000 0.00000 1.92835 A19 1.91199 0.00000 0.00000 -0.00000 -0.00000 1.91199 A20 1.89515 -0.00000 0.00000 -0.00000 -0.00000 1.89515 A21 1.91794 -0.00000 0.00000 -0.00000 -0.00000 1.91794 A22 1.92584 -0.00000 0.00000 0.00000 0.00000 1.92584 A23 1.87165 -0.00000 0.00000 -0.00000 -0.00000 1.87165 A24 1.90699 0.00000 0.00000 0.00000 0.00000 1.90699 A25 1.91502 0.00000 0.00000 0.00000 0.00000 1.91502 A26 1.92623 -0.00000 0.00000 0.00000 0.00000 1.92623 A27 1.94689 -0.00000 0.00000 -0.00000 -0.00000 1.94689 A28 1.92833 0.00000 0.00000 0.00000 0.00000 1.92833 A29 1.88421 0.00000 0.00000 -0.00000 -0.00000 1.88421 A30 1.91082 -0.00000 0.00000 -0.00000 -0.00000 1.91082 A31 1.90224 0.00000 0.00000 0.00000 0.00000 1.90224 A32 1.89015 -0.00000 0.00000 -0.00000 -0.00000 1.89015 A33 1.92431 -0.00000 0.00000 -0.00000 -0.00000 1.92431 A34 1.92629 0.00000 0.00000 0.00000 0.00000 1.92629 A35 1.93095 0.00000 0.00000 0.00000 0.00000 1.93096 A36 1.89643 0.00000 0.00000 -0.00000 -0.00000 1.89643 A37 1.89567 0.00000 0.00000 -0.00000 -0.00000 1.89567 A38 1.88930 -0.00000 0.00000 -0.00000 -0.00000 1.88930 A39 1.98177 0.00000 0.00000 0.00000 0.00000 1.98177 A40 2.14274 0.00000 0.00000 -0.00000 -0.00000 2.14274 A41 2.15838 -0.00000 0.00000 0.00000 0.00000 2.15838 A42 1.92822 0.00000 0.00000 0.00000 0.00000 1.92822 A43 2.10590 -0.00000 0.00000 -0.00000 -0.00000 2.10590 A44 2.24879 0.00000 0.00000 0.00000 0.00000 2.24880 A45 1.98955 0.00000 0.00000 -0.00000 -0.00000 1.98955 A46 2.08860 -0.00000 0.00000 -0.00000 -0.00000 2.08860 A47 2.20493 -0.00000 0.00000 0.00000 0.00000 2.20493 A48 2.11548 -0.00000 0.00000 -0.00000 -0.00000 2.11548 A49 2.09345 0.00000 0.00000 0.00000 0.00000 2.09345 A50 2.07426 -0.00000 0.00000 -0.00000 -0.00000 2.07426 A51 2.10897 0.00000 0.00000 0.00000 0.00000 2.10897 A52 2.09847 0.00000 0.00000 0.00000 0.00000 2.09847 A53 2.07560 -0.00000 0.00000 -0.00000 -0.00000 2.07560 A54 2.09063 -0.00000 0.00000 0.00000 0.00000 2.09063 A55 2.09951 -0.00000 0.00000 -0.00000 -0.00000 2.09951 A56 2.09301 0.00000 0.00000 0.00000 0.00000 2.09301 A57 2.09417 0.00000 0.00000 0.00000 0.00000 2.09417 A58 2.09597 0.00000 0.00000 0.00000 0.00000 2.09597 A59 2.09304 -0.00000 0.00000 -0.00000 -0.00000 2.09304 A60 2.09057 0.00000 0.00000 0.00000 0.00000 2.09057 A61 2.09303 0.00000 0.00000 0.00000 0.00000 2.09303 A62 2.09958 -0.00000 0.00000 -0.00000 -0.00000 2.09958 A63 2.10886 0.00000 0.00000 0.00000 0.00000 2.10886 A64 2.08274 0.00000 0.00000 0.00000 0.00000 2.08274 A65 2.09156 -0.00000 0.00000 -0.00000 -0.00000 2.09156 A66 2.09976 -0.00000 0.00000 -0.00000 -0.00000 2.09976 A67 2.14152 0.00000 0.00000 0.00000 0.00000 2.14152 A68 2.04182 -0.00000 0.00000 -0.00000 -0.00000 2.04182 A69 2.09510 0.00000 0.00000 0.00000 0.00000 2.09510 A70 2.08655 -0.00000 0.00000 -0.00000 -0.00000 2.08655 A71 2.10154 0.00000 0.00000 0.00000 0.00000 2.10154 A72 2.07013 -0.00000 0.00000 -0.00000 -0.00000 2.07013 A73 2.07623 0.00000 0.00000 0.00000 0.00000 2.07623 A74 2.13682 0.00000 0.00000 -0.00000 -0.00000 2.13682 A75 2.06226 0.00000 0.00000 0.00000 0.00000 2.06226 A76 2.10090 -0.00000 0.00000 -0.00000 -0.00000 2.10090 A77 2.12003 -0.00000 0.00000 -0.00000 -0.00000 2.12003 A78 2.08259 0.00000 0.00000 0.00000 0.00000 2.08259 A79 2.11945 -0.00000 0.00000 -0.00000 -0.00000 2.11945 A80 2.08114 -0.00000 0.00000 0.00000 0.00000 2.08114 A81 2.08334 0.00000 0.00000 0.00000 0.00000 2.08334 A82 2.05206 -0.00000 0.00000 -0.00000 -0.00000 2.05206 A83 2.14778 -0.00000 0.00000 -0.00000 -0.00000 2.14778 A84 3.14103 0.00000 0.00000 -0.00000 -0.00000 3.14103 A85 3.14245 -0.00000 0.00000 -0.00000 -0.00000 3.14245 D1 0.00082 -0.00000 0.00000 -0.00000 -0.00000 0.00082 D2 3.11687 -0.00000 0.00000 -0.00000 -0.00000 3.11686 D3 0.00676 0.00000 0.00000 0.00000 0.00000 0.00676 D4 -3.11186 0.00000 0.00000 -0.00000 -0.00000 -3.11186 D5 1.27053 0.00000 0.00000 -0.00000 -0.00000 1.27052 D6 -0.83348 -0.00000 0.00000 -0.00000 -0.00000 -0.83348 D7 -2.93207 0.00000 0.00000 -0.00000 -0.00000 -2.93207 D8 0.00187 -0.00000 0.00000 -0.00000 -0.00000 0.00186 D9 3.11518 -0.00000 0.00000 -0.00000 -0.00000 3.11518 D10 -0.00285 0.00000 0.00000 0.00000 0.00000 -0.00285 D11 -3.13384 0.00000 0.00000 0.00000 0.00000 -3.13384 D12 -3.11304 0.00000 0.00000 0.00000 0.00000 -3.11304 D13 0.03915 0.00000 0.00000 0.00000 0.00000 0.03915 D14 -1.56341 0.00000 0.00000 -0.00000 -0.00000 -1.56342 D15 2.57340 0.00000 0.00000 -0.00000 -0.00000 2.57340 D16 0.53431 -0.00000 0.00000 -0.00000 -0.00000 0.53431 D17 1.54370 0.00000 0.00000 -0.00001 -0.00001 1.54369 D18 -0.60267 -0.00000 0.00000 -0.00001 -0.00001 -0.60268 D19 -2.64176 -0.00000 0.00000 -0.00001 -0.00001 -2.64177 D20 -0.00034 0.00000 0.00000 0.00000 0.00000 -0.00034 D21 3.13367 0.00000 0.00000 0.00000 0.00000 3.13368 D22 -0.00129 -0.00000 0.00000 -0.00000 -0.00000 -0.00129 D23 -3.13516 -0.00000 0.00000 -0.00000 -0.00000 -3.13516 D24 0.00243 -0.00000 0.00000 -0.00000 -0.00000 0.00243 D25 3.13295 0.00000 0.00000 -0.00000 -0.00000 3.13295 D26 -0.00822 0.00000 0.00000 0.00000 0.00000 -0.00822 D27 -3.12400 0.00000 0.00000 0.00000 0.00000 -3.12400 D28 0.01375 0.00000 0.00000 0.00000 0.00000 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0.00000 0.00000 -0.00000 -0.00000 3.14057 D85 0.00632 0.00000 0.00000 -0.00000 -0.00000 0.00632 D86 3.13841 0.00000 0.00000 0.00000 0.00000 3.13841 D87 -3.11651 -0.00000 0.00000 -0.00000 -0.00000 -3.11651 D88 0.01558 -0.00000 0.00000 -0.00000 -0.00000 0.01558 D89 3.13927 -0.00000 0.00000 -0.00000 -0.00000 3.13927 D90 0.00104 -0.00000 0.00000 -0.00000 -0.00000 0.00104 D91 0.00714 -0.00000 0.00000 -0.00000 -0.00000 0.00714 D92 -3.13109 -0.00000 0.00000 -0.00000 -0.00000 -3.13109 D93 3.14085 -0.00000 0.00000 0.00000 0.00000 3.14085 D94 0.00279 -0.00000 0.00000 -0.00000 -0.00000 0.00279 D95 -0.00411 -0.00000 0.00000 0.00000 0.00000 -0.00411 D96 3.14101 -0.00000 0.00000 0.00000 0.00000 3.14101 D97 -0.00013 0.00000 0.00000 0.00000 0.00000 -0.00013 D98 -3.13335 -0.00000 0.00000 0.00000 0.00000 -3.13335 D99 3.13792 0.00000 0.00000 0.00000 0.00000 3.13792 D100 0.00470 -0.00000 0.00000 0.00000 0.00000 0.00470 D101 -3.12829 -0.00000 0.00000 0.00000 0.00000 -3.12829 D102 0.01275 -0.00000 0.00000 0.00000 0.00000 0.01275 D103 0.00008 0.00000 0.00000 0.00000 0.00000 0.00008 D104 3.14111 0.00000 0.00000 0.00000 0.00000 3.14111 D105 -0.01083 0.00000 0.00000 -0.00000 -0.00000 -0.01083 D106 3.12856 0.00000 0.00000 -0.00000 -0.00000 3.12856 D107 -3.13885 -0.00000 0.00000 -0.00000 -0.00000 -3.13886 D108 0.00054 -0.00000 0.00000 -0.00000 -0.00000 0.00053 D109 3.14109 0.00000 0.00000 -0.00000 -0.00000 3.14109 D110 -0.00063 0.00000 0.00000 -0.00000 -0.00000 -0.00063 D111 0.00006 -0.00000 0.00000 0.00000 0.00000 0.00006 D112 3.14153 -0.00000 0.00000 0.00000 0.00000 3.14153 D113 -3.14116 -0.00000 0.00000 -0.00000 -0.00000 -3.14116 D114 0.00016 -0.00000 0.00000 -0.00000 -0.00000 0.00016 D115 0.00055 -0.00000 0.00000 -0.00000 -0.00000 0.00055 D116 -3.14131 -0.00000 0.00000 -0.00000 -0.00000 -3.14131 D117 0.00006 0.00000 0.00000 0.00000 0.00000 0.00006 D118 -3.14080 0.00000 0.00000 0.00000 0.00000 -3.14080 D119 -3.14126 -0.00000 0.00000 0.00000 0.00000 -3.14126 D120 0.00106 -0.00000 0.00000 0.00000 0.00000 0.00106 D121 3.13882 0.00000 0.00000 0.00000 0.00000 3.13882 D122 -0.00061 0.00000 0.00000 0.00000 0.00000 -0.00061 D123 -0.00349 0.00000 0.00000 0.00000 0.00000 -0.00349 D124 3.14026 0.00000 0.00000 0.00000 0.00000 3.14026 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000184 0.000006 NO RMS Displacement 0.000028 0.000004 NO Predicted change in Energy=-1.626248D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965007 7.977803 6.696179 2 9 0 -2.000554 10.814039 2.790448 3 9 0 2.384587 9.355869 -0.047434 4 8 0 1.084284 8.430106 4.473322 5 7 0 1.112239 11.209729 5.093613 6 7 0 2.117116 10.937273 5.953584 7 7 0 2.694607 12.634663 4.573013 8 7 0 -0.488045 7.380432 6.491700 9 7 0 3.764726 4.202476 11.976115 10 6 0 3.038862 11.816491 5.600993 11 6 0 1.474424 12.219241 4.280174 12 6 0 -0.110564 10.438700 5.111384 13 6 0 -0.053999 9.196426 4.179093 14 6 0 -1.351654 8.342119 4.377333 15 6 0 -1.365912 7.116381 3.454370 16 6 0 -1.473553 7.894173 5.808173 17 6 0 -2.183213 7.277917 8.052646 18 6 0 -0.863216 7.031635 7.771603 19 6 0 2.980869 4.684911 11.265100 20 6 0 0.124510 6.436285 8.682370 21 6 0 -0.109853 6.366544 10.063972 22 6 0 0.820450 5.791085 10.913778 23 6 0 2.016713 5.277026 10.391877 24 6 0 2.266438 5.348615 9.014415 25 6 0 1.326454 5.923458 8.173226 26 6 0 0.067772 9.647529 2.727445 27 6 0 1.184453 9.289980 1.969983 28 6 0 1.297009 9.716445 0.655298 29 6 0 0.330564 10.498859 0.042114 30 6 0 -0.788111 10.862857 0.785098 31 6 0 -0.898400 10.436321 2.098822 32 1 0 3.991824 11.872379 6.110062 33 1 0 0.826384 12.616669 3.511535 34 1 0 0.907644 7.989444 5.327672 35 1 0 -2.211412 8.975234 4.141370 36 1 0 -2.733407 7.070019 8.959111 37 1 0 -1.019855 6.780918 10.485374 38 1 0 0.631549 5.744483 11.980847 39 1 0 3.191784 4.951565 8.610894 40 1 0 1.515279 5.972393 7.106727 41 1 0 1.959302 8.679495 2.416375 42 1 0 0.452551 10.813418 -0.988216 43 1 0 -1.576567 11.472915 0.358254 44 1 0 -0.940307 11.089425 4.830624 45 1 0 -0.256490 10.114574 6.143209 46 1 0 -0.483930 6.497378 3.634076 47 1 0 -2.259257 6.513445 3.636412 48 1 0 -1.368452 7.423872 2.405821 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.922310 0.000000 3 F 8.717427 5.423034 0.000000 4 O 4.641383 4.246343 4.794274 0.000000 5 N 5.444033 3.892379 5.611242 2.848130 0.000000 6 N 5.927722 5.193825 6.211650 3.089305 1.350393 7 N 7.630558 5.341979 5.674076 4.503485 2.192111 8 N 2.556170 5.270352 7.410442 2.765481 4.379392 9 N 9.349873 12.701484 13.154010 9.019396 10.173795 10 C 7.209813 5.856602 6.195762 4.069352 2.082660 11 C 6.598138 4.033528 5.268348 3.814062 1.346097 12 C 4.088451 3.016568 5.831956 2.422651 1.445700 13 C 4.036673 2.886882 4.882178 1.403391 2.499969 14 C 2.848277 3.008266 5.879264 2.439416 3.847988 15 C 3.715977 3.810018 5.598587 2.961013 5.058047 16 C 1.737810 4.232023 7.163095 2.934550 4.264953 17 C 1.714948 6.342575 9.528588 4.981530 5.922417 18 C 2.543481 6.357045 8.779957 4.077639 5.341397 19 C 8.189727 11.584494 12.253441 7.984470 9.173455 20 C 3.983259 7.641686 9.478470 4.755268 6.053144 21 C 4.700010 8.732646 10.835074 6.077797 7.046589 22 C 6.074501 9.958746 11.631955 6.965164 7.957459 23 C 6.765347 10.226372 11.213899 6.770571 8.005413 24 C 6.297212 9.317503 9.909045 5.613787 7.145455 25 C 4.981832 7.997567 8.971084 4.475625 6.121647 26 C 5.266554 2.375434 3.626658 2.358708 3.021610 27 C 6.424699 3.624940 2.348326 2.648796 3.667113 28 C 7.594729 4.078909 1.344125 4.034505 4.686436 29 C 7.841753 3.617567 2.352329 4.948075 5.160814 30 C 6.928441 2.343892 3.609727 4.798660 4.721753 31 C 5.608107 1.354903 4.068389 3.687030 3.689119 32 H 7.994296 6.931704 6.843303 4.793950 3.124786 33 H 6.784960 3.429434 5.072186 4.303355 2.136391 34 H 4.107357 4.782620 5.739359 0.977393 3.235255 35 H 2.844261 2.291431 6.230102 3.356929 4.116599 36 H 2.449199 7.253080 10.608338 6.045404 6.846040 37 H 4.424269 8.742982 11.364887 6.579665 7.295977 38 H 6.771311 10.820896 12.680489 7.986267 8.805337 39 H 7.122523 9.757385 9.747621 5.801836 7.473980 40 H 4.925768 7.377864 7.961509 3.627799 5.625367 41 H 6.561853 4.514052 2.590116 2.249196 3.779841 42 H 8.875266 4.505112 2.596590 5.992301 6.130326 43 H 7.369726 2.555279 4.509679 5.768241 5.451841 44 H 4.154744 2.315659 6.152689 3.361341 2.072819 45 H 3.493942 3.843437 6.773107 2.724634 2.043143 46 H 4.209974 4.652464 5.472922 2.626607 5.185003 47 H 3.464766 4.390637 6.573841 3.943764 5.962005 48 H 4.611182 3.469975 4.882251 3.361991 5.264102 6 7 8 9 10 6 N 0.000000 7 N 2.262876 0.000000 8 N 4.441571 6.435649 0.000000 9 N 9.183843 11.271772 7.633103 0.000000 10 C 1.321727 1.358182 5.736816 9.957022 0.000000 11 C 2.203814 1.321808 5.670645 11.346432 2.086681 12 C 2.433194 3.602927 3.376502 10.051512 3.472307 13 C 3.300470 4.419444 2.972269 10.015774 4.295618 14 C 4.609962 5.902241 2.478147 10.052635 5.731076 15 C 5.742540 6.941946 3.172657 10.365058 6.789776 16 C 4.708982 6.432062 1.304747 8.894476 5.982424 17 C 6.024100 8.037145 2.306654 7.760794 7.340254 18 C 5.238471 7.367700 1.378609 6.862937 6.544663 19 C 8.249260 10.395409 6.487260 1.163064 9.107409 20 C 5.628112 7.868425 2.462858 5.393499 6.850909 21 C 6.538061 8.792323 3.732575 4.832375 7.715861 22 C 7.264166 9.515898 4.877802 3.510128 8.333820 23 C 7.193534 9.404975 5.090139 2.592299 8.170800 24 C 6.373703 8.543763 4.252006 3.511433 7.354014 25 C 5.539882 7.737807 2.871012 4.834140 6.654064 26 C 4.033760 4.385128 4.429253 11.351386 4.667874 27 C 4.410500 4.499248 5.185514 11.517950 4.796491 28 C 5.498621 5.081119 6.535057 12.831772 5.648376 29 C 6.191079 5.538900 7.210539 13.923300 6.322355 30 C 5.929513 5.442143 6.691983 13.795936 6.224788 31 C 4.919703 4.885082 5.366957 12.576425 5.447210 32 H 2.100819 2.150900 6.355507 9.658652 1.081856 33 H 3.232641 2.148794 6.166628 12.291526 3.146614 34 H 3.247196 5.033965 1.916718 8.167364 4.388973 35 H 5.086244 6.135696 3.322264 10.948820 6.145618 36 H 6.893216 8.925607 3.350540 7.716920 8.192988 37 H 6.903115 9.111508 4.073287 5.635857 8.104774 38 H 8.093199 10.325057 5.836142 3.492077 9.130552 39 H 6.636633 8.693771 4.891985 3.494869 7.497339 40 H 5.132443 7.224705 2.524706 5.648323 6.224309 41 H 4.199323 4.564550 4.928018 10.709430 4.598694 42 H 7.139657 6.266659 8.283675 14.924776 7.149324 43 H 6.725915 6.112020 7.453353 14.709296 6.993322 44 H 3.260678 3.958121 4.089052 10.982961 4.117752 45 H 2.519285 4.186327 2.765971 9.227452 3.748315 46 H 5.644309 6.975025 2.990956 9.638841 6.676211 47 H 6.640194 7.930151 3.470091 10.544173 7.749319 48 H 6.089318 6.953957 4.179882 11.327728 6.994901 11 12 13 14 15 11 C 0.000000 12 C 2.524565 0.000000 13 C 3.388762 1.554224 0.000000 14 C 4.798774 2.544560 1.566221 0.000000 15 C 5.898190 3.919107 2.563772 1.534438 0.000000 16 C 5.452666 2.969490 2.522875 1.504267 2.481318 17 C 7.212943 4.789305 4.818572 3.915603 4.673139 18 C 6.675770 4.387635 4.271683 3.671105 4.347228 19 C 10.383867 8.973921 8.931723 8.921169 9.263588 20 C 7.392171 5.369034 5.284860 4.934025 5.478674 21 C 8.379518 6.411753 6.530172 6.146773 6.769548 22 C 9.260323 7.492321 7.597169 7.345129 7.885389 23 C 9.265061 7.684517 7.632053 7.544232 7.934380 24 C 8.381279 6.840523 6.600789 6.599560 6.872632 25 C 7.403691 5.641570 5.345191 5.237460 5.562329 26 C 3.317128 2.518119 1.524994 2.537912 2.998430 27 C 3.741876 3.586785 2.534301 3.622929 3.665009 28 C 4.408537 4.728597 3.809564 4.770507 4.656853 29 C 4.714795 5.088784 4.354173 5.125964 5.095358 30 C 4.378858 4.399515 3.851639 4.424461 4.636264 31 C 3.683394 3.113876 2.564738 3.127737 3.616363 32 H 3.131471 4.458967 5.220925 6.634595 7.640521 33 H 1.081069 2.860235 3.594270 4.874960 5.921368 34 H 4.394278 2.661274 1.923745 2.476278 3.072549 35 H 4.912051 2.737923 2.169051 1.093480 2.154571 36 H 8.130977 5.747375 5.877874 4.951785 5.672246 37 H 8.619820 6.563989 6.821784 6.313130 7.047504 38 H 10.096202 8.353198 8.558811 8.276124 8.864128 39 H 8.632704 7.297994 6.942248 7.075431 7.214483 40 H 6.856689 5.154867 4.629045 4.613512 4.790583 41 H 4.029722 3.826516 2.725395 3.862850 3.818089 42 H 5.547657 6.136990 5.438046 6.176698 6.058998 43 H 5.024640 5.080454 4.701004 5.099556 5.348803 44 H 2.722206 1.091211 2.189402 2.814671 4.226144 45 H 3.300998 1.091336 2.177555 2.731171 4.177300 46 H 6.082131 4.225620 2.786888 2.169895 1.092406 47 H 6.849155 4.711693 3.515118 2.171810 1.093040 48 H 5.881387 4.241644 2.830941 2.174930 1.092708 16 17 18 19 20 16 C 0.000000 17 C 2.433321 0.000000 18 C 2.229695 1.371871 0.000000 19 C 7.740755 6.611451 5.699879 0.000000 20 C 3.597256 2.535839 1.469537 4.230437 0.000000 21 C 4.722833 3.029001 2.502969 3.717951 1.403073 22 C 5.979350 4.406669 3.774514 2.452439 2.424829 23 C 6.327856 5.207201 4.270654 1.429236 2.801202 24 C 5.545033 4.944350 3.764555 2.452854 2.425106 25 C 4.161398 3.763889 2.486768 3.718974 1.402459 26 C 3.865337 6.248181 5.757879 10.295886 6.765829 27 C 4.872882 7.237980 6.553767 10.527723 7.370427 28 C 6.127709 8.531069 7.906743 11.862530 8.750320 29 C 6.579261 8.992340 8.555218 12.914392 9.549921 30 C 5.874879 8.222856 7.968385 12.735881 9.099139 31 C 4.533498 6.861070 6.616160 11.495568 7.771083 32 H 6.766655 7.938123 7.054427 8.902591 7.150106 33 H 5.732908 7.627689 7.224648 11.299220 8.088715 34 H 2.431061 4.181525 3.166409 7.104312 3.778836 35 H 2.119283 4.263773 4.332874 9.803784 5.702935 36 H 3.492116 1.080562 2.215686 6.607517 2.940390 37 H 4.829223 2.742002 2.729826 4.583340 2.163138 38 H 6.866915 5.070016 4.648529 2.674751 3.408171 39 H 6.187047 5.883379 4.634019 2.675892 3.408471 40 H 3.783199 4.034600 2.687247 4.593216 2.152228 41 H 4.889327 7.133892 6.273797 9.762184 6.903706 42 H 7.643480 10.059037 9.631592 13.931789 10.620129 43 H 6.520708 8.784629 8.671308 13.631086 9.876853 44 H 3.383725 5.143330 5.012081 9.889181 6.133636 45 H 2.554148 3.924899 3.538968 8.136062 4.485790 46 H 2.767144 4.797975 4.189083 8.574520 5.085194 47 H 2.690778 4.482558 4.395141 9.433946 5.581217 48 H 3.436310 5.707169 5.403770 10.242330 6.526816 21 22 23 24 25 21 C 0.000000 22 C 1.385203 0.000000 23 C 2.411816 1.402741 0.000000 24 C 2.790073 2.427805 1.401745 0.000000 25 C 2.415414 2.790015 2.411793 1.386223 0.000000 26 C 8.038721 9.080459 9.035662 7.927219 6.716362 27 C 8.702549 9.610735 9.366150 8.144266 7.059310 28 C 10.085844 10.994179 10.725083 9.481170 8.420622 29 C 10.849315 11.857327 11.714446 10.524962 9.383021 30 C 10.333168 11.441175 11.461185 10.366234 9.135288 31 C 8.979338 10.111187 10.192692 9.150212 7.887604 32 H 7.922839 8.373496 8.107632 7.346545 6.837434 33 H 9.103573 10.068855 10.130467 9.229305 8.171935 34 H 5.108977 6.003746 5.850934 4.734171 3.541311 35 H 6.804338 8.074435 8.403727 7.546528 6.171361 36 H 2.932342 4.252799 5.275536 5.288170 4.291235 37 H 1.085076 2.133078 3.389864 3.874911 3.403885 38 H 2.147335 1.084662 2.159171 3.410174 3.874649 39 H 3.874843 3.410468 2.158383 1.084778 2.148391 40 H 3.397309 3.874183 3.395171 2.143039 1.084191 41 H 8.253296 9.046864 8.671144 7.397516 6.413858 42 H 11.926519 12.923492 12.751658 11.541530 10.421490 43 H 11.064684 12.224891 12.327786 11.278514 10.014879 44 H 7.098112 8.256962 8.570618 7.793858 6.557318 45 H 5.426013 6.527686 6.827921 6.109285 4.918550 46 H 6.442096 7.429287 7.308238 6.150791 4.920443 47 H 6.779015 7.935141 8.090054 7.124722 5.812753 48 H 7.832578 8.935469 8.935625 7.822572 6.540392 26 27 28 29 30 26 C 0.000000 27 C 1.395910 0.000000 28 C 2.410304 1.386701 0.000000 29 C 2.829280 2.430473 1.386428 0.000000 30 C 2.445868 2.787276 2.383030 1.391386 0.000000 31 C 1.396728 2.380961 2.724299 2.396730 1.385629 32 H 5.638283 5.629421 6.454808 7.218822 7.226490 33 H 3.163239 3.683946 4.097668 4.094856 3.621589 34 H 3.196218 3.611383 4.996521 5.879397 5.636228 35 H 2.765113 4.043005 5.001111 5.058358 4.105298 36 H 7.302317 8.314191 9.602143 10.032832 9.218693 37 H 8.341814 9.146926 10.517394 11.167292 10.526694 38 H 10.058681 10.634549 12.020291 12.854106 12.391852 39 H 8.150245 8.182476 9.464976 10.601087 10.584235 40 H 5.897458 6.123884 7.462339 8.473559 8.317766 41 H 2.147496 1.082750 2.148322 3.405875 3.869937 42 H 3.913246 3.406977 2.148860 1.084163 2.164793 43 H 3.413056 3.871190 3.380956 2.164689 1.084449 44 H 2.742016 3.991976 4.931938 4.989360 4.054723 45 H 3.462762 4.491334 5.717433 6.141308 5.436166 46 H 3.324126 3.653947 4.733631 5.438515 5.221744 47 H 4.007964 4.727078 5.638553 5.959000 5.404780 48 H 2.666615 3.192121 3.927455 4.234302 3.845798 31 32 33 34 35 31 C 0.000000 32 H 6.485877 0.000000 33 H 3.118422 4.162490 0.000000 34 H 4.435592 5.020108 4.971536 0.000000 35 H 2.833863 7.123857 4.783822 3.479599 0.000000 36 H 7.858932 8.741195 8.550645 5.223978 5.207010 37 H 9.149371 8.377545 9.278956 5.637170 6.817714 38 H 11.045746 9.127358 10.908444 7.027149 8.943019 39 H 9.445593 7.402154 9.505388 5.022504 8.084620 40 H 7.129629 6.475836 7.585933 2.757309 5.630153 41 H 3.369531 5.288571 4.240780 3.171405 4.523044 42 H 3.390734 8.002088 4.862019 6.933425 6.065334 43 H 2.136356 8.015601 4.126201 6.557514 4.577489 44 H 2.809100 5.155181 2.682101 3.643057 2.561364 45 H 4.107631 4.597734 3.789301 2.556655 3.021121 46 H 4.247831 7.419806 6.259207 2.651605 3.062893 47 H 4.427762 8.597275 6.840038 3.881778 2.513499 48 H 3.064319 7.889435 5.745003 3.746692 2.475770 36 37 38 39 40 36 H 0.000000 37 H 2.312860 0.000000 38 H 4.712841 2.457188 0.000000 39 H 6.302142 4.959648 4.305822 0.000000 40 H 4.763134 4.300683 4.958827 2.472909 0.000000 41 H 8.210928 8.808446 10.092391 7.334067 5.433688 42 H 11.095616 12.250401 13.925615 11.576167 9.491734 43 H 9.731317 11.175121 13.144405 11.548647 9.238893 44 H 6.034504 7.109554 9.064482 8.308907 6.115109 45 H 4.830501 5.527241 7.346042 6.681072 4.607081 46 H 5.808964 6.878073 8.454568 6.377235 4.041256 47 H 5.372683 6.965339 8.864404 7.543129 5.155865 48 H 6.703277 8.112588 9.924791 8.087706 5.702737 41 42 43 44 45 41 H 0.000000 42 H 4.291290 0.000000 43 H 4.953930 2.522942 0.000000 44 H 4.477063 5.989586 4.533651 0.000000 45 H 4.567108 7.200580 6.087150 1.772235 0.000000 46 H 3.494827 6.393027 6.056471 4.767275 4.408127 47 H 4.896581 6.872471 5.984040 4.909722 4.823198 48 H 3.556775 5.130747 4.542091 4.415797 4.737552 46 47 48 46 H 0.000000 47 H 1.775401 0.000000 48 H 1.774650 1.771091 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2295883 0.0722157 0.0655256 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2351753386 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-53453.chk" B after Tr= -0.000019 -0.000009 0.000014 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40649283. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 381. Iteration 1 A*A^-1 deviation from orthogonality is 2.32D-15 for 3015 2545. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1525. Iteration 1 A^-1*A deviation from orthogonality is 2.39D-15 for 2849 2420. Error on total polarization charges = 0.00935 SCF Done: E(RAPF) = -1794.20712089 A.U. after 4 cycles NFock= 4 Conv=0.35D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000085 0.000000275 -0.000000094 2 9 0.000000315 0.000000764 0.000000531 3 9 0.000000023 0.000000691 0.000000045 4 8 0.000000021 -0.000000028 0.000000009 5 7 0.000000224 0.000000070 0.000000400 6 7 0.000000485 -0.000000376 0.000000265 7 7 0.000000585 -0.000000164 0.000000745 8 7 -0.000000362 0.000000088 -0.000000339 9 7 -0.000000523 -0.000001610 -0.000000935 10 6 0.000000507 -0.000000348 0.000000585 11 6 0.000000590 -0.000000054 0.000000679 12 6 0.000000129 -0.000000039 0.000000391 13 6 -0.000000016 0.000000457 -0.000000006 14 6 -0.000000073 0.000000534 0.000000050 15 6 -0.000000170 0.000000562 -0.000000207 16 6 0.000000246 0.000000090 -0.000000089 17 6 -0.000000210 -0.000000115 -0.000000050 18 6 -0.000000171 -0.000000260 -0.000000297 19 6 -0.000000267 -0.000001487 -0.000000641 20 6 -0.000000188 -0.000000595 -0.000000213 21 6 -0.000000192 -0.000000735 -0.000000336 22 6 -0.000000161 -0.000001076 -0.000000536 23 6 -0.000000441 -0.000001069 -0.000000649 24 6 -0.000000364 -0.000000920 -0.000000612 25 6 -0.000000216 -0.000000695 -0.000000513 26 6 -0.000000009 0.000000555 0.000000215 27 6 -0.000000033 0.000000551 0.000000131 28 6 0.000000042 0.000000663 0.000000344 29 6 0.000000113 0.000001008 0.000000280 30 6 0.000000228 0.000000997 0.000000399 31 6 0.000000269 0.000000687 0.000000563 32 1 0.000000473 -0.000000606 0.000000493 33 1 0.000000505 0.000000277 0.000000684 34 1 -0.000000060 -0.000000063 -0.000000079 35 1 -0.000000009 0.000000584 0.000000116 36 1 -0.000000062 -0.000000206 -0.000000144 37 1 -0.000000124 -0.000000669 -0.000000288 38 1 -0.000000210 -0.000001203 -0.000000503 39 1 -0.000000430 -0.000000986 -0.000000710 40 1 -0.000000353 -0.000000451 -0.000000519 41 1 -0.000000052 0.000000335 -0.000000065 42 1 0.000000155 0.000001139 0.000000389 43 1 0.000000264 0.000001191 0.000000583 44 1 0.000000342 0.000000336 0.000000394 45 1 0.000000239 -0.000000055 0.000000307 46 1 -0.000000385 0.000000451 -0.000000360 47 1 -0.000000355 0.000000704 -0.000000278 48 1 -0.000000233 0.000000802 -0.000000132 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001610 RMS 0.000000501 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000290 RMS 0.000000056 Search for a local minimum. Step number 146 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 146 DE= -8.19D-12 DEPred=-1.63D-11 R= 5.03D-01 Trust test= 5.03D-01 RLast= 8.42D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 -1 ITU= -1 0 -1 0 0 -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 ITU= 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 -1 -1 0 0 -1 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 ITU= -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 0 -1 -1 0 0 Eigenvalues --- 0.00222 0.00286 0.00302 0.00402 0.00504 Eigenvalues --- 0.00813 0.00948 0.01268 0.01473 0.01637 Eigenvalues --- 0.01795 0.01929 0.02049 0.02068 0.02079 Eigenvalues --- 0.02129 0.02143 0.02154 0.02175 0.02186 Eigenvalues --- 0.02195 0.02202 0.02213 0.02229 0.02234 Eigenvalues --- 0.02255 0.02268 0.02290 0.02305 0.02413 Eigenvalues --- 0.02476 0.02502 0.03123 0.04586 0.04694 Eigenvalues --- 0.04884 0.05088 0.05497 0.05563 0.05582 Eigenvalues --- 0.05801 0.06104 0.06284 0.06627 0.07318 Eigenvalues --- 0.07400 0.08459 0.08638 0.09900 0.12600 Eigenvalues --- 0.15078 0.15507 0.15784 0.15944 0.15959 Eigenvalues --- 0.15994 0.16001 0.16002 0.16011 0.16021 Eigenvalues --- 0.16026 0.16121 0.16191 0.16967 0.18637 Eigenvalues --- 0.19119 0.19349 0.20690 0.21998 0.22062 Eigenvalues --- 0.22355 0.22818 0.23015 0.23409 0.23760 Eigenvalues --- 0.23982 0.24477 0.24678 0.24852 0.24981 Eigenvalues --- 0.25087 0.25173 0.25808 0.26404 0.26583 Eigenvalues --- 0.27226 0.28521 0.29405 0.30088 0.31096 Eigenvalues --- 0.32188 0.33623 0.34445 0.34502 0.34532 Eigenvalues --- 0.34671 0.34741 0.34816 0.34997 0.35354 Eigenvalues --- 0.35415 0.35439 0.35466 0.35496 0.35577 Eigenvalues --- 0.35686 0.35982 0.36126 0.36543 0.37110 Eigenvalues --- 0.39627 0.40892 0.41299 0.42137 0.42340 Eigenvalues --- 0.42872 0.44216 0.45320 0.45568 0.46570 Eigenvalues --- 0.46785 0.46879 0.47225 0.47366 0.47549 Eigenvalues --- 0.47935 0.48504 0.49181 0.51298 0.51475 Eigenvalues --- 0.52637 0.53756 0.54057 0.56218 0.59269 Eigenvalues --- 0.65091 0.67583 1.26679 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 146 145 144 143 142 141 140 139 138 137 RFO step: Lambda=-4.08077264D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.21648121D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002191 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28399 0.00000 0.00000 0.00000 0.00000 3.28399 R2 3.24078 0.00000 0.00000 0.00000 0.00000 3.24078 R3 2.56039 -0.00000 0.00000 -0.00000 -0.00000 2.56039 R4 2.54003 0.00000 0.00000 0.00000 0.00000 2.54003 R5 2.65202 0.00000 0.00000 0.00000 0.00000 2.65202 R6 1.84701 0.00000 0.00000 0.00000 0.00000 1.84701 R7 2.55187 0.00000 0.00000 0.00000 0.00000 2.55187 R8 2.54375 -0.00000 0.00000 -0.00000 -0.00000 2.54375 R9 2.73198 0.00000 0.00000 0.00000 0.00000 2.73198 R10 2.49770 0.00000 0.00000 -0.00000 -0.00000 2.49770 R11 2.56659 -0.00000 0.00000 -0.00000 -0.00000 2.56659 R12 2.49785 0.00000 0.00000 0.00000 0.00000 2.49785 R13 2.46561 -0.00000 0.00000 -0.00000 -0.00000 2.46561 R14 2.60519 0.00000 0.00000 -0.00000 -0.00000 2.60519 R15 2.19787 -0.00000 0.00000 -0.00000 -0.00000 2.19787 R16 2.04441 -0.00000 0.00000 -0.00000 -0.00000 2.04441 R17 2.04293 0.00000 0.00000 0.00000 0.00000 2.04293 R18 2.93706 -0.00000 0.00000 -0.00000 -0.00000 2.93706 R19 2.06209 0.00000 0.00000 0.00000 0.00000 2.06209 R20 2.06233 0.00000 0.00000 0.00000 0.00000 2.06233 R21 2.95973 -0.00000 0.00000 0.00000 0.00000 2.95973 R22 2.88182 -0.00000 0.00000 -0.00000 -0.00000 2.88182 R23 2.89967 -0.00000 0.00000 -0.00000 -0.00000 2.89967 R24 2.84265 -0.00000 0.00000 -0.00000 -0.00000 2.84265 R25 2.06638 0.00000 0.00000 0.00000 0.00000 2.06638 R26 2.06435 -0.00000 0.00000 -0.00000 -0.00000 2.06435 R27 2.06555 0.00000 0.00000 0.00000 0.00000 2.06555 R28 2.06492 -0.00000 0.00000 -0.00000 -0.00000 2.06492 R29 2.59246 0.00000 0.00000 -0.00000 -0.00000 2.59246 R30 2.04197 0.00000 0.00000 0.00000 0.00000 2.04197 R31 2.77702 0.00000 0.00000 0.00000 0.00000 2.77702 R32 2.70086 0.00000 0.00000 0.00000 0.00000 2.70086 R33 2.65142 0.00000 0.00000 -0.00000 -0.00000 2.65142 R34 2.65026 0.00000 0.00000 0.00000 0.00000 2.65026 R35 2.61765 0.00000 0.00000 0.00000 0.00000 2.61765 R36 2.05050 0.00000 0.00000 0.00000 0.00000 2.05050 R37 2.65080 -0.00000 0.00000 -0.00000 -0.00000 2.65080 R38 2.04971 -0.00000 0.00000 0.00000 0.00000 2.04971 R39 2.64891 0.00000 0.00000 0.00000 0.00000 2.64891 R40 2.61958 -0.00000 0.00000 -0.00000 -0.00000 2.61958 R41 2.04993 -0.00000 0.00000 -0.00000 -0.00000 2.04993 R42 2.04882 0.00000 0.00000 0.00000 0.00000 2.04882 R43 2.63789 -0.00000 0.00000 -0.00000 -0.00000 2.63789 R44 2.63943 -0.00000 0.00000 -0.00000 -0.00000 2.63943 R45 2.62049 -0.00000 0.00000 -0.00000 -0.00000 2.62049 R46 2.04610 -0.00000 0.00000 -0.00000 -0.00000 2.04610 R47 2.61997 0.00000 0.00000 0.00000 0.00000 2.61997 R48 2.62934 0.00000 0.00000 -0.00000 -0.00000 2.62934 R49 2.04877 0.00000 0.00000 0.00000 0.00000 2.04877 R50 2.61846 0.00000 0.00000 0.00000 0.00000 2.61846 R51 2.04931 0.00000 0.00000 0.00000 0.00000 2.04931 A1 1.56409 0.00000 0.00000 0.00000 0.00000 1.56409 A2 1.85758 0.00000 0.00000 0.00000 0.00000 1.85758 A3 1.91338 -0.00000 0.00000 -0.00000 -0.00000 1.91338 A4 2.11061 0.00000 0.00000 0.00000 0.00000 2.11061 A5 2.25878 0.00000 0.00000 0.00000 0.00000 2.25878 A6 1.78733 0.00000 0.00000 0.00000 0.00000 1.78734 A7 1.78476 0.00000 0.00000 -0.00000 -0.00000 1.78476 A8 1.96107 0.00000 0.00000 0.00000 0.00000 1.96107 A9 2.01072 -0.00000 0.00000 -0.00000 -0.00000 2.01072 A10 2.12132 0.00000 0.00000 0.00000 0.00000 2.12132 A11 2.15113 -0.00000 0.00000 -0.00000 -0.00000 2.15113 A12 1.92858 0.00000 0.00000 0.00000 0.00000 1.92858 A13 2.14607 -0.00000 0.00000 -0.00000 -0.00000 2.14607 A14 2.20848 -0.00000 0.00000 -0.00000 -0.00000 2.20848 A15 1.96939 0.00000 0.00000 0.00000 0.00000 1.96939 A16 1.89858 -0.00000 0.00000 -0.00000 -0.00000 1.89858 A17 1.85784 -0.00000 0.00000 0.00000 0.00000 1.85784 A18 1.92835 -0.00000 0.00000 -0.00000 -0.00000 1.92835 A19 1.91199 -0.00000 0.00000 0.00000 0.00000 1.91199 A20 1.89515 0.00000 0.00000 0.00000 0.00000 1.89515 A21 1.91794 0.00000 0.00000 0.00000 0.00000 1.91794 A22 1.92584 0.00000 0.00000 -0.00000 -0.00000 1.92584 A23 1.87165 0.00000 0.00000 0.00000 0.00000 1.87165 A24 1.90699 -0.00000 0.00000 -0.00000 -0.00000 1.90699 A25 1.91502 -0.00000 0.00000 -0.00000 -0.00000 1.91502 A26 1.92623 0.00000 0.00000 -0.00000 -0.00000 1.92623 A27 1.94689 0.00000 0.00000 0.00000 0.00000 1.94689 A28 1.92833 -0.00000 0.00000 -0.00000 -0.00000 1.92833 A29 1.88421 -0.00000 0.00000 0.00000 0.00000 1.88421 A30 1.91082 0.00000 0.00000 0.00000 0.00000 1.91082 A31 1.90224 -0.00000 0.00000 -0.00000 -0.00000 1.90224 A32 1.89015 0.00000 0.00000 0.00000 0.00000 1.89015 A33 1.92431 0.00000 0.00000 0.00000 0.00000 1.92431 A34 1.92629 -0.00000 0.00000 -0.00000 -0.00000 1.92629 A35 1.93096 -0.00000 0.00000 -0.00000 -0.00000 1.93095 A36 1.89643 -0.00000 0.00000 0.00000 0.00000 1.89643 A37 1.89567 -0.00000 0.00000 0.00000 0.00000 1.89567 A38 1.88930 0.00000 0.00000 0.00000 0.00000 1.88930 A39 1.98177 -0.00000 0.00000 -0.00000 -0.00000 1.98177 A40 2.14274 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000141 0.000006 NO RMS Displacement 0.000022 0.000004 NO Predicted change in Energy=-1.039102D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965002 7.977808 6.696178 2 9 0 -2.000555 10.814031 2.790447 3 9 0 2.384592 9.355879 -0.047433 4 8 0 1.084289 8.430110 4.473324 5 7 0 1.112231 11.209734 5.093615 6 7 0 2.117106 10.937281 5.953590 7 7 0 2.694594 12.634678 4.573026 8 7 0 -0.488042 7.380428 6.491698 9 7 0 3.764719 4.202458 11.976111 10 6 0 3.038849 11.816505 5.601006 11 6 0 1.474415 12.219250 4.280180 12 6 0 -0.110570 10.438701 5.111382 13 6 0 -0.053997 9.196426 4.179092 14 6 0 -1.351649 8.342115 4.377330 15 6 0 -1.365900 7.116376 3.454368 16 6 0 -1.473549 7.894170 5.808170 17 6 0 -2.183208 7.277923 8.052647 18 6 0 -0.863213 7.031637 7.771602 19 6 0 2.980865 4.684897 11.265097 20 6 0 0.124512 6.436284 8.682369 21 6 0 -0.109834 6.366579 10.063975 22 6 0 0.820468 5.791116 10.913781 23 6 0 2.016710 5.277017 10.391875 24 6 0 2.266419 5.348571 9.014408 25 6 0 1.326438 5.923419 8.173220 26 6 0 0.067775 9.647529 2.727444 27 6 0 1.184458 9.289985 1.969984 28 6 0 1.297012 9.716450 0.655298 29 6 0 0.330564 10.498859 0.042113 30 6 0 -0.788113 10.862853 0.785097 31 6 0 -0.898400 10.436317 2.098821 32 1 0 3.991808 11.872398 6.110080 33 1 0 0.826376 12.616676 3.511539 34 1 0 0.907648 7.989448 5.327673 35 1 0 -2.211410 8.975226 4.141364 36 1 0 -2.733400 7.070027 8.959114 37 1 0 -1.019819 6.780986 10.485381 38 1 0 0.631581 5.744541 11.980854 39 1 0 3.191751 4.951491 8.610883 40 1 0 1.515249 5.972328 7.106717 41 1 0 1.959310 8.679504 2.416375 42 1 0 0.452550 10.813419 -0.988217 43 1 0 -1.576572 11.472907 0.358252 44 1 0 -0.940313 11.089424 4.830615 45 1 0 -0.256501 10.114576 6.143206 46 1 0 -0.483918 6.497374 3.634078 47 1 0 -2.259246 6.513438 3.636407 48 1 0 -1.368438 7.423866 2.405819 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.922301 0.000000 3 F 8.717427 5.423033 0.000000 4 O 4.641380 4.246341 4.794276 0.000000 5 N 5.444022 3.892377 5.611244 2.848131 0.000000 6 N 5.927709 5.193823 6.211655 3.089304 1.350393 7 N 7.630546 5.341982 5.674088 4.503489 2.192111 8 N 2.556170 5.270349 7.410444 2.765482 4.379394 9 N 9.349873 12.701485 13.154016 9.019400 10.173808 10 C 7.209801 5.856602 6.195772 4.069354 2.082660 11 C 6.598128 4.033530 5.268354 3.814064 1.346097 12 C 4.088441 3.016563 5.831956 2.422652 1.445700 13 C 4.036670 2.886879 4.882178 1.403391 2.499969 14 C 2.848277 3.008263 5.879264 2.439416 3.847987 15 C 3.715982 3.810017 5.598588 2.961013 5.058048 16 C 1.737811 4.232018 7.163096 2.934549 4.264951 17 C 1.714949 6.342568 9.528589 4.981528 5.922408 18 C 2.543481 6.357040 8.779958 4.077637 5.341393 19 C 8.189726 11.584495 12.253447 7.984472 9.173466 20 C 3.983259 7.641683 9.478473 4.755268 6.053145 21 C 4.700011 8.732632 10.835066 6.077785 7.046564 22 C 6.074502 9.958735 11.631949 6.965155 7.957441 23 C 6.765347 10.226371 11.213903 6.770573 8.005422 24 C 6.297210 9.317512 9.909060 5.613801 7.145488 25 C 4.981830 7.997576 8.971099 4.475641 6.121681 26 C 5.266550 2.375434 3.626658 2.358709 3.021611 27 C 6.424697 3.624939 2.348326 2.648798 3.667114 28 C 7.594727 4.078909 1.344125 4.034507 4.686438 29 C 7.841750 3.617567 2.352329 4.948076 5.160816 30 C 6.928435 2.343892 3.609727 4.798661 4.721754 31 C 5.608102 1.354903 4.068389 3.687029 3.689119 32 H 7.994282 6.931704 6.843316 4.793953 3.124786 33 H 6.784952 3.429438 5.072191 4.303358 2.136391 34 H 4.107355 4.782618 5.739362 0.977393 3.235256 35 H 2.844260 2.291428 6.230101 3.356930 4.116600 36 H 2.449200 7.253073 10.608339 6.045402 6.846030 37 H 4.424271 8.742957 11.364870 6.579643 7.295929 38 H 6.771314 10.820880 12.680478 7.986252 8.805306 39 H 7.122521 9.757402 9.747646 5.801861 7.474034 40 H 4.925763 7.377882 7.961535 3.627833 5.625426 41 H 6.561855 4.514052 2.590116 2.249200 3.779844 42 H 8.875262 4.505112 2.596590 5.992303 6.130329 43 H 7.369719 2.555279 4.509679 5.768241 5.451842 44 H 4.154737 2.315652 6.152685 3.361341 2.072819 45 H 3.493928 3.843430 6.773109 2.724636 2.043144 46 H 4.209978 4.652464 5.472927 2.626609 5.185005 47 H 3.464775 4.390634 6.573841 3.943765 5.962005 48 H 4.611187 3.469976 4.882249 3.361989 5.264101 6 7 8 9 10 6 N 0.000000 7 N 2.262875 0.000000 8 N 4.441572 6.435652 0.000000 9 N 9.183857 11.271787 7.633104 0.000000 10 C 1.321727 1.358182 5.736818 9.957037 0.000000 11 C 2.203814 1.321808 5.670648 11.346445 2.086681 12 C 2.433195 3.602928 3.376505 10.051523 3.472307 13 C 3.300470 4.419447 2.972270 10.015779 4.295620 14 C 4.609961 5.902243 2.478146 10.052635 5.731077 15 C 5.742539 6.941950 3.172654 10.365051 6.789778 16 C 4.708978 6.432061 1.304747 8.894475 5.982421 17 C 6.024088 8.037134 2.306655 7.760792 7.340242 18 C 5.238466 7.367696 1.378609 6.862937 6.544657 19 C 8.249272 10.395421 6.487260 1.163064 9.107422 20 C 5.628111 7.868425 2.462858 5.393499 6.850908 21 C 6.538031 8.792292 3.732573 4.832375 7.715828 22 C 7.264144 9.515874 4.877800 3.510128 8.333794 23 C 7.193542 9.404983 5.090139 2.592299 8.170809 24 C 6.373742 8.543803 4.252008 3.511433 7.354056 25 C 5.539921 7.737845 2.871016 4.834140 6.654105 26 C 4.033761 4.385135 4.429253 11.351390 4.667879 27 C 4.410503 4.499257 5.185515 11.517954 4.796498 28 C 5.498625 5.081130 6.535058 12.831777 5.648385 29 C 6.191083 5.538911 7.210539 13.923305 6.322364 30 C 5.929516 5.442152 6.691982 13.795940 6.224794 31 C 4.919703 4.885088 5.366956 12.576428 5.447214 32 H 2.100819 2.150900 6.355508 9.658669 1.081856 33 H 3.232641 2.148794 6.166631 12.291539 3.146614 34 H 3.247195 5.033968 1.916719 8.167366 4.388975 35 H 5.086243 6.135698 3.322265 10.948822 6.145620 36 H 6.893202 8.925593 3.350540 7.716916 8.192973 37 H 6.903059 9.111450 4.073281 5.635858 8.104713 38 H 8.093160 10.325014 5.836139 3.492077 9.130507 39 H 6.636698 8.693838 4.891990 3.494868 7.497411 40 H 5.132512 7.224773 2.524712 5.648324 6.224382 41 H 4.199326 4.564558 4.928021 10.709435 4.598701 42 H 7.139662 6.266672 8.283675 14.924781 7.149334 43 H 6.725917 6.112028 7.453351 14.709299 6.993328 44 H 3.260679 3.958119 4.089057 10.982975 4.117751 45 H 2.519287 4.186327 2.765976 9.227467 3.748316 46 H 5.644310 6.975031 2.990951 9.638832 6.676215 47 H 6.640193 7.930155 3.470089 10.544167 7.749321 48 H 6.089316 6.953961 4.179879 11.327721 6.994903 11 12 13 14 15 11 C 0.000000 12 C 2.524565 0.000000 13 C 3.388765 1.554223 0.000000 14 C 4.798776 2.544559 1.566221 0.000000 15 C 5.898193 3.919106 2.563772 1.534438 0.000000 16 C 5.452665 2.969489 2.522874 1.504266 2.481318 17 C 7.212934 4.789299 4.818570 3.915603 4.673143 18 C 6.675767 4.387634 4.271682 3.671104 4.347228 19 C 10.383878 8.973931 8.931727 8.921169 9.263582 20 C 7.392172 5.369037 5.284861 4.934025 5.478672 21 C 8.379492 6.411736 6.530161 6.146770 6.769550 22 C 9.260303 7.492310 7.597161 7.345126 7.885389 23 C 9.265069 7.684525 7.632056 7.544231 7.934375 24 C 8.381314 6.840550 6.600803 6.599562 6.872622 25 C 7.403725 5.641597 5.345207 5.237463 5.562319 26 C 3.317133 2.518117 1.524993 2.537911 2.998430 27 C 3.741882 3.586785 2.534302 3.622929 3.665010 28 C 4.408543 4.728596 3.809564 4.770506 4.656853 29 C 4.714802 5.088782 4.354173 5.125963 5.095358 30 C 4.378864 4.399513 3.851637 4.424459 4.636263 31 C 3.683399 3.113873 2.564737 3.127734 3.616362 32 H 3.131471 4.458968 5.220927 6.634595 7.640523 33 H 1.081069 2.860235 3.594273 4.874963 5.921373 34 H 4.394280 2.661276 1.923746 2.476278 3.072548 35 H 4.912053 2.737923 2.169051 1.093480 2.154570 36 H 8.130967 5.747368 5.877872 4.951786 5.672251 37 H 8.619770 6.563953 6.821762 6.313123 7.047510 38 H 10.096168 8.353177 8.558797 8.276120 8.864132 39 H 8.632761 7.298035 6.942271 7.075436 7.214469 40 H 6.856749 5.154913 4.629074 4.613518 4.790566 41 H 4.029726 3.826517 2.725396 3.862852 3.818091 42 H 5.547664 6.136988 5.438046 6.176696 6.058998 43 H 5.024646 5.080451 4.701002 5.099553 5.348802 44 H 2.722204 1.091211 2.189401 2.814671 4.226144 45 H 3.300998 1.091336 2.177555 2.731169 4.177298 46 H 6.082136 4.225621 2.786890 2.169896 1.092406 47 H 6.849157 4.711692 3.515118 2.171809 1.093040 48 H 5.881390 4.241642 2.830940 2.174930 1.092708 16 17 18 19 20 16 C 0.000000 17 C 2.433321 0.000000 18 C 2.229695 1.371871 0.000000 19 C 7.740755 6.611449 5.699879 0.000000 20 C 3.597256 2.535839 1.469538 4.230436 0.000000 21 C 4.722831 3.029005 2.502969 3.717952 1.403073 22 C 5.979349 4.406671 3.774514 2.452439 2.424829 23 C 6.327855 5.207200 4.270653 1.429236 2.801201 24 C 5.545034 4.944347 3.764555 2.452854 2.425106 25 C 4.161400 3.763886 2.486768 3.718974 1.402459 26 C 3.865336 6.248179 5.757878 10.295889 6.765829 27 C 4.872882 7.237980 6.553768 10.527727 7.370428 28 C 6.127708 8.531068 7.906743 11.862534 8.750321 29 C 6.579259 8.992338 8.555217 12.914396 9.549922 30 C 5.874876 8.222852 7.968382 12.735884 9.099138 31 C 4.533495 6.861066 6.616157 11.495571 7.771082 32 H 6.766652 7.938110 7.054421 8.902605 7.150104 33 H 5.732908 7.627683 7.224647 11.299230 8.088717 34 H 2.431060 4.181524 3.166408 7.104314 3.778836 35 H 2.119283 4.263773 4.332874 9.803785 5.702936 36 H 3.492117 1.080562 2.215685 6.607513 2.940388 37 H 4.829218 2.742009 2.729825 4.583341 2.163138 38 H 6.866913 5.070020 4.648529 2.674750 3.408171 39 H 6.187050 5.883375 4.634019 2.675892 3.408471 40 H 3.783201 4.034594 2.687245 4.593216 2.152228 41 H 4.889329 7.133894 6.273799 9.762189 6.903709 42 H 7.643478 10.059035 9.631591 13.931793 10.620130 43 H 6.520704 8.784624 8.671305 13.631089 9.876851 44 H 3.383726 5.143327 5.012084 9.889193 6.133642 45 H 2.554145 3.924890 3.538967 8.136075 4.485795 46 H 2.767143 4.797978 4.189082 8.574511 5.085190 47 H 2.690779 4.482565 4.395142 9.433940 5.581217 48 H 3.436310 5.707172 5.403770 10.242323 6.526814 21 22 23 24 25 21 C 0.000000 22 C 1.385203 0.000000 23 C 2.411816 1.402740 0.000000 24 C 2.790074 2.427806 1.401745 0.000000 25 C 2.415414 2.790016 2.411793 1.386223 0.000000 26 C 8.038711 9.080450 9.035665 7.927232 6.716376 27 C 8.702540 9.610728 9.366153 8.144281 7.059325 28 C 10.085835 10.994172 10.725086 9.481184 8.420635 29 C 10.849305 11.857319 11.714449 10.524975 9.383034 30 C 10.333157 11.441167 11.461187 10.366245 9.135300 31 C 8.979326 10.111178 10.192693 9.150224 7.887615 32 H 7.922803 8.373466 8.107641 7.346592 6.837477 33 H 9.103551 10.068838 10.130475 9.229337 8.171966 34 H 5.108966 6.003737 5.850935 4.734185 3.541327 35 H 6.804335 8.074433 8.403728 7.546531 6.171366 36 H 2.932347 4.252801 5.275533 5.288163 4.291227 37 H 1.085076 2.133079 3.389864 3.874911 3.403885 38 H 2.147336 1.084662 2.159171 3.410175 3.874649 39 H 3.874843 3.410468 2.158383 1.084778 2.148391 40 H 3.397309 3.874184 3.395171 2.143039 1.084191 41 H 8.253288 9.046859 8.671149 7.397532 6.413875 42 H 11.926509 12.923485 12.751661 11.541543 10.421502 43 H 11.064672 12.224882 12.327787 11.278525 10.014889 44 H 7.098099 8.256956 8.570628 7.793885 6.557345 45 H 5.425996 6.527676 6.827932 6.109315 4.918582 46 H 6.442098 7.429286 7.308231 6.150777 4.920429 47 H 6.779024 7.935147 8.090049 7.124707 5.812738 48 H 7.832579 8.935468 8.935619 7.822563 6.540383 26 27 28 29 30 26 C 0.000000 27 C 1.395910 0.000000 28 C 2.410304 1.386701 0.000000 29 C 2.829280 2.430473 1.386428 0.000000 30 C 2.445868 2.787276 2.383030 1.391386 0.000000 31 C 1.396727 2.380961 2.724299 2.396730 1.385629 32 H 5.638289 5.629429 6.454819 7.218832 7.226498 33 H 3.163244 3.683951 4.097673 4.094862 3.621596 34 H 3.196219 3.611385 4.996522 5.879398 5.636228 35 H 2.765112 4.043004 5.001110 5.058355 4.105295 36 H 7.302315 8.314190 9.602142 10.032830 9.218689 37 H 8.341793 9.146907 10.517376 11.167272 10.526673 38 H 10.058667 10.634537 12.020278 12.854092 12.391837 39 H 8.150268 8.182500 9.464999 10.601109 10.584255 40 H 5.897483 6.123912 7.462364 8.473582 8.317787 41 H 2.147496 1.082750 2.148322 3.405875 3.869937 42 H 3.913246 3.406977 2.148860 1.084163 2.164793 43 H 3.413056 3.871190 3.380956 2.164689 1.084449 44 H 2.742011 3.991972 4.931932 4.989354 4.054716 45 H 3.462761 4.491335 5.717433 6.141307 5.436162 46 H 3.324128 3.653952 4.733635 5.438518 5.221746 47 H 4.007963 4.727079 5.638552 5.958997 5.404777 48 H 2.666614 3.192120 3.927454 4.234300 3.845797 31 32 33 34 35 31 C 0.000000 32 H 6.485881 0.000000 33 H 3.118427 4.162490 0.000000 34 H 4.435591 5.020110 4.971539 0.000000 35 H 2.833861 7.123859 4.783826 3.479599 0.000000 36 H 7.858928 8.741177 8.550637 5.223976 5.207011 37 H 9.149348 8.377479 9.278911 5.637150 6.817706 38 H 11.045731 9.127308 10.908414 7.027135 8.943015 39 H 9.445613 7.402234 9.505440 5.022527 8.084627 40 H 7.129651 6.475913 7.585988 2.757344 5.630159 41 H 3.369531 5.288580 4.240784 3.171408 4.523046 42 H 3.390734 8.002100 4.862025 6.933427 6.065332 43 H 2.136356 8.015608 4.126207 6.557514 4.577485 44 H 2.809093 5.155181 2.682099 3.643059 2.561365 45 H 4.107627 4.597734 3.789301 2.556659 3.021119 46 H 4.247833 7.419811 6.259213 2.651604 3.062893 47 H 4.427759 8.597277 6.840042 3.881778 2.513497 48 H 3.064318 7.889437 5.745007 3.746690 2.475770 36 37 38 39 40 36 H 0.000000 37 H 2.312876 0.000000 38 H 4.712847 2.457189 0.000000 39 H 6.302133 4.959649 4.305822 0.000000 40 H 4.763123 4.300683 4.958828 2.472910 0.000000 41 H 8.210930 8.808430 10.092380 7.334094 5.433718 42 H 11.095614 12.250381 13.925602 11.576189 9.491757 43 H 9.731311 11.175099 13.144390 11.548666 9.238912 44 H 6.034501 7.109524 9.064465 8.308947 6.115152 45 H 4.830491 5.527202 7.346021 6.681117 4.607132 46 H 5.808967 6.878079 8.454570 6.377216 4.041233 47 H 5.372692 6.965357 8.864416 7.543106 5.155837 48 H 6.703282 8.112592 9.924792 8.087693 5.702723 41 42 43 44 45 41 H 0.000000 42 H 4.291289 0.000000 43 H 4.953930 2.522943 0.000000 44 H 4.477061 5.989579 4.533643 0.000000 45 H 4.567112 7.200578 6.087145 1.772236 0.000000 46 H 3.494833 6.393030 6.056472 4.767275 4.408127 47 H 4.896583 6.872468 5.984035 4.909721 4.823196 48 H 3.556774 5.130746 4.542090 4.415795 4.737550 46 47 48 46 H 0.000000 47 H 1.775401 0.000000 48 H 1.774650 1.771091 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2295883 0.0722156 0.0655257 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2349759134 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-53453.chk" B after Tr= 0.000014 0.000007 -0.000011 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40649283. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2403. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2273 260. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2209. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 2458 1406. Error on total polarization charges = 0.00935 SCF Done: E(RAPF) = -1794.20712089 A.U. after 3 cycles NFock= 3 Conv=0.84D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000106 0.000000237 0.000000041 2 9 0.000000174 0.000000858 0.000000433 3 9 -0.000000080 0.000000701 0.000000144 4 8 -0.000000077 0.000000145 -0.000000087 5 7 0.000000560 -0.000000167 0.000000536 6 7 0.000000222 -0.000000286 0.000000417 7 7 0.000000580 -0.000000145 0.000000602 8 7 -0.000000025 -0.000000198 -0.000000023 9 7 -0.000000427 -0.000001653 -0.000000852 10 6 0.000000427 -0.000000507 0.000000521 11 6 0.000000353 0.000000104 0.000000615 12 6 0.000000361 0.000000271 0.000000351 13 6 0.000000114 0.000000177 0.000000256 14 6 -0.000000053 0.000000366 -0.000000030 15 6 -0.000000303 0.000000612 -0.000000204 16 6 -0.000000184 0.000000242 0.000000008 17 6 -0.000000004 -0.000000125 -0.000000206 18 6 -0.000000105 -0.000000191 -0.000000293 19 6 -0.000000264 -0.000001504 -0.000000639 20 6 -0.000000238 -0.000000524 -0.000000445 21 6 -0.000000203 -0.000000761 -0.000000472 22 6 -0.000000454 -0.000000967 -0.000000440 23 6 -0.000000309 -0.000001121 -0.000000660 24 6 -0.000000338 -0.000000877 -0.000000790 25 6 -0.000000414 -0.000000551 -0.000000489 26 6 0.000000149 0.000000506 0.000000250 27 6 0.000000083 0.000000459 0.000000081 28 6 0.000000049 0.000000777 0.000000052 29 6 0.000000138 0.000000947 0.000000436 30 6 0.000000224 0.000000989 0.000000456 31 6 0.000000139 0.000000854 0.000000189 32 1 0.000000519 -0.000000651 0.000000505 33 1 0.000000545 0.000000284 0.000000724 34 1 -0.000000096 -0.000000055 -0.000000134 35 1 0.000000039 0.000000604 0.000000171 36 1 -0.000000145 -0.000000180 -0.000000217 37 1 -0.000000099 -0.000000751 -0.000000266 38 1 -0.000000226 -0.000001235 -0.000000470 39 1 -0.000000379 -0.000000963 -0.000000710 40 1 -0.000000286 -0.000000461 -0.000000447 41 1 -0.000000054 0.000000291 0.000000027 42 1 0.000000157 0.000001131 0.000000430 43 1 0.000000302 0.000001176 0.000000584 44 1 0.000000348 0.000000254 0.000000553 45 1 0.000000248 -0.000000025 0.000000290 46 1 -0.000000301 0.000000438 -0.000000327 47 1 -0.000000322 0.000000692 -0.000000297 48 1 -0.000000238 0.000000784 -0.000000172 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001653 RMS 0.000000500 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000273 RMS 0.000000058 Search for a local minimum. Step number 147 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 147 DE= -1.91D-11 DEPred=-1.04D-11 R= 1.84D+00 Trust test= 1.84D+00 RLast= 6.60D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 ITU= -1 -1 0 -1 0 0 -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 0 0 ITU= -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 -1 -1 0 0 -1 -1 0 -1 -1 0 0 -1 0 -1 0 0 ITU= -1 -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 0 -1 -1 0 Eigenvalues --- 0.00222 0.00286 0.00302 0.00402 0.00504 Eigenvalues --- 0.00813 0.00948 0.01268 0.01473 0.01637 Eigenvalues --- 0.01795 0.01929 0.02049 0.02068 0.02079 Eigenvalues --- 0.02129 0.02143 0.02154 0.02175 0.02186 Eigenvalues --- 0.02195 0.02202 0.02213 0.02229 0.02234 Eigenvalues --- 0.02255 0.02268 0.02290 0.02305 0.02413 Eigenvalues --- 0.02476 0.02502 0.03123 0.04586 0.04694 Eigenvalues --- 0.04884 0.05088 0.05497 0.05563 0.05582 Eigenvalues --- 0.05801 0.06104 0.06284 0.06627 0.07318 Eigenvalues --- 0.07400 0.08459 0.08638 0.09900 0.12600 Eigenvalues --- 0.15078 0.15507 0.15784 0.15944 0.15959 Eigenvalues --- 0.15994 0.16001 0.16002 0.16011 0.16021 Eigenvalues --- 0.16026 0.16121 0.16191 0.16967 0.18637 Eigenvalues --- 0.19119 0.19349 0.20690 0.21998 0.22062 Eigenvalues --- 0.22355 0.22818 0.23015 0.23409 0.23760 Eigenvalues --- 0.23982 0.24477 0.24678 0.24852 0.24981 Eigenvalues --- 0.25087 0.25173 0.25808 0.26404 0.26583 Eigenvalues --- 0.27226 0.28521 0.29405 0.30088 0.31096 Eigenvalues --- 0.32188 0.33623 0.34445 0.34502 0.34532 Eigenvalues --- 0.34671 0.34741 0.34816 0.34997 0.35354 Eigenvalues --- 0.35415 0.35439 0.35466 0.35496 0.35577 Eigenvalues --- 0.35686 0.35982 0.36126 0.36543 0.37110 Eigenvalues --- 0.39627 0.40892 0.41299 0.42137 0.42340 Eigenvalues --- 0.42872 0.44216 0.45320 0.45568 0.46570 Eigenvalues --- 0.46785 0.46879 0.47225 0.47366 0.47549 Eigenvalues --- 0.47935 0.48504 0.49181 0.51298 0.51475 Eigenvalues --- 0.52637 0.53756 0.54057 0.56218 0.59269 Eigenvalues --- 0.65091 0.67583 1.26679 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 147 146 145 144 143 142 141 140 139 138 RFO step: Lambda=-4.90737420D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.21648125D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002592 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28399 0.00000 0.00000 -0.00000 -0.00000 3.28399 R2 3.24078 -0.00000 0.00000 -0.00000 -0.00000 3.24078 R3 2.56039 0.00000 0.00000 0.00000 0.00000 2.56039 R4 2.54003 -0.00000 0.00000 -0.00000 -0.00000 2.54003 R5 2.65202 -0.00000 0.00000 -0.00000 -0.00000 2.65202 R6 1.84701 -0.00000 0.00000 -0.00000 -0.00000 1.84701 R7 2.55187 -0.00000 0.00000 -0.00000 -0.00000 2.55187 R8 2.54375 0.00000 0.00000 0.00000 0.00000 2.54375 R9 2.73198 -0.00000 0.00000 -0.00000 -0.00000 2.73198 R10 2.49770 -0.00000 0.00000 0.00000 0.00000 2.49770 R11 2.56659 0.00000 0.00000 0.00000 0.00000 2.56659 R12 2.49785 0.00000 0.00000 -0.00000 -0.00000 2.49785 R13 2.46561 0.00000 0.00000 0.00000 0.00000 2.46561 R14 2.60519 -0.00000 0.00000 -0.00000 -0.00000 2.60519 R15 2.19787 0.00000 0.00000 0.00000 0.00000 2.19787 R16 2.04441 0.00000 0.00000 0.00000 0.00000 2.04441 R17 2.04293 -0.00000 0.00000 -0.00000 -0.00000 2.04293 R18 2.93706 0.00000 0.00000 0.00000 0.00000 2.93706 R19 2.06209 -0.00000 0.00000 -0.00000 -0.00000 2.06209 R20 2.06233 -0.00000 0.00000 -0.00000 -0.00000 2.06233 R21 2.95973 0.00000 0.00000 -0.00000 -0.00000 2.95973 R22 2.88182 0.00000 0.00000 0.00000 0.00000 2.88182 R23 2.89967 0.00000 0.00000 0.00000 0.00000 2.89967 R24 2.84265 0.00000 0.00000 0.00000 0.00000 2.84265 R25 2.06638 -0.00000 0.00000 -0.00000 -0.00000 2.06638 R26 2.06435 0.00000 0.00000 0.00000 0.00000 2.06435 R27 2.06555 -0.00000 0.00000 -0.00000 -0.00000 2.06555 R28 2.06492 0.00000 0.00000 0.00000 0.00000 2.06492 R29 2.59246 -0.00000 0.00000 0.00000 0.00000 2.59246 R30 2.04197 -0.00000 0.00000 -0.00000 -0.00000 2.04197 R31 2.77702 -0.00000 0.00000 -0.00000 -0.00000 2.77702 R32 2.70086 0.00000 0.00000 0.00000 0.00000 2.70086 R33 2.65142 -0.00000 0.00000 0.00000 0.00000 2.65142 R34 2.65026 -0.00000 0.00000 -0.00000 -0.00000 2.65026 R35 2.61765 0.00000 0.00000 -0.00000 -0.00000 2.61765 R36 2.05050 -0.00000 0.00000 -0.00000 -0.00000 2.05050 R37 2.65080 0.00000 0.00000 0.00000 0.00000 2.65080 R38 2.04971 0.00000 0.00000 0.00000 0.00000 2.04971 R39 2.64891 0.00000 0.00000 0.00000 0.00000 2.64891 R40 2.61958 0.00000 0.00000 0.00000 0.00000 2.61958 R41 2.04993 0.00000 0.00000 0.00000 0.00000 2.04993 R42 2.04882 -0.00000 0.00000 -0.00000 -0.00000 2.04882 R43 2.63789 0.00000 0.00000 0.00000 0.00000 2.63789 R44 2.63943 0.00000 0.00000 0.00000 0.00000 2.63943 R45 2.62049 0.00000 0.00000 0.00000 0.00000 2.62049 R46 2.04610 0.00000 0.00000 0.00000 0.00000 2.04610 R47 2.61997 -0.00000 0.00000 -0.00000 -0.00000 2.61997 R48 2.62934 -0.00000 0.00000 0.00000 0.00000 2.62934 R49 2.04877 -0.00000 0.00000 -0.00000 -0.00000 2.04877 R50 2.61846 -0.00000 0.00000 -0.00000 -0.00000 2.61846 R51 2.04931 -0.00000 0.00000 -0.00000 -0.00000 2.04931 A1 1.56409 -0.00000 0.00000 -0.00000 -0.00000 1.56409 A2 1.85758 -0.00000 0.00000 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0.00000 0.00000 2.09597 A59 2.09304 -0.00000 0.00000 -0.00000 -0.00000 2.09304 A60 2.09057 -0.00000 0.00000 0.00000 0.00000 2.09057 A61 2.09303 -0.00000 0.00000 -0.00000 -0.00000 2.09303 A62 2.09958 0.00000 0.00000 -0.00000 -0.00000 2.09958 A63 2.10886 0.00000 0.00000 0.00000 0.00000 2.10886 A64 2.08274 0.00000 0.00000 0.00000 0.00000 2.08274 A65 2.09156 -0.00000 0.00000 -0.00000 -0.00000 2.09156 A66 2.09976 -0.00000 0.00000 -0.00000 -0.00000 2.09976 A67 2.14152 0.00000 0.00000 0.00000 0.00000 2.14152 A68 2.04182 -0.00000 0.00000 -0.00000 -0.00000 2.04182 A69 2.09510 0.00000 0.00000 0.00000 0.00000 2.09510 A70 2.08655 -0.00000 0.00000 -0.00000 -0.00000 2.08655 A71 2.10154 0.00000 0.00000 0.00000 0.00000 2.10154 A72 2.07013 -0.00000 0.00000 -0.00000 -0.00000 2.07013 A73 2.07623 0.00000 0.00000 0.00000 0.00000 2.07623 A74 2.13682 0.00000 0.00000 -0.00000 -0.00000 2.13682 A75 2.06226 0.00000 0.00000 0.00000 0.00000 2.06226 A76 2.10090 -0.00000 0.00000 -0.00000 -0.00000 2.10090 A77 2.12003 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0.00000 0.01275 D103 0.00008 0.00000 0.00000 0.00000 0.00000 0.00008 D104 3.14111 0.00000 0.00000 0.00000 0.00000 3.14111 D105 -0.01083 -0.00000 0.00000 -0.00000 -0.00000 -0.01083 D106 3.12856 -0.00000 0.00000 -0.00000 -0.00000 3.12856 D107 -3.13885 -0.00000 0.00000 -0.00000 -0.00000 -3.13886 D108 0.00054 -0.00000 0.00000 -0.00000 -0.00000 0.00053 D109 3.14109 0.00000 0.00000 -0.00000 -0.00000 3.14109 D110 -0.00063 0.00000 0.00000 -0.00000 -0.00000 -0.00063 D111 0.00006 0.00000 0.00000 0.00000 0.00000 0.00006 D112 3.14153 -0.00000 0.00000 0.00000 0.00000 3.14153 D113 -3.14116 -0.00000 0.00000 -0.00000 -0.00000 -3.14116 D114 0.00016 -0.00000 0.00000 -0.00000 -0.00000 0.00016 D115 0.00055 -0.00000 0.00000 -0.00000 -0.00000 0.00055 D116 -3.14131 -0.00000 0.00000 -0.00000 -0.00000 -3.14131 D117 0.00006 0.00000 0.00000 0.00000 0.00000 0.00006 D118 -3.14080 0.00000 0.00000 0.00000 0.00000 -3.14080 D119 -3.14126 -0.00000 0.00000 0.00000 0.00000 -3.14126 D120 0.00106 -0.00000 0.00000 0.00000 0.00000 0.00106 D121 3.13882 0.00000 0.00000 0.00000 0.00000 3.13882 D122 -0.00061 0.00000 0.00000 0.00000 0.00000 -0.00061 D123 -0.00349 0.00000 0.00000 0.00000 0.00000 -0.00349 D124 3.14026 0.00000 0.00000 0.00000 0.00000 3.14026 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000167 0.000006 NO RMS Displacement 0.000026 0.000004 NO Predicted change in Energy=-1.377394D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965008 7.977801 6.696178 2 9 0 -2.000553 10.814041 2.790449 3 9 0 2.384584 9.355867 -0.047436 4 8 0 1.084284 8.430105 4.473322 5 7 0 1.112241 11.209728 5.093613 6 7 0 2.117118 10.937271 5.953584 7 7 0 2.694610 12.634660 4.573012 8 7 0 -0.488046 7.380433 6.491701 9 7 0 3.764728 4.202479 11.976116 10 6 0 3.038865 11.816488 5.600992 11 6 0 1.474427 12.219240 4.280173 12 6 0 -0.110563 10.438700 5.111384 13 6 0 -0.053999 9.196426 4.179093 14 6 0 -1.351654 8.342120 4.377334 15 6 0 -1.365913 7.116382 3.454370 16 6 0 -1.473553 7.894173 5.808173 17 6 0 -2.183214 7.277915 8.052646 18 6 0 -0.863217 7.031635 7.771603 19 6 0 2.980870 4.684914 11.265101 20 6 0 0.124509 6.436285 8.682370 21 6 0 -0.109857 6.366538 10.063971 22 6 0 0.820447 5.791080 10.913777 23 6 0 2.016713 5.277027 10.391878 24 6 0 2.266442 5.348623 9.014417 25 6 0 1.326458 5.923465 8.173228 26 6 0 0.067772 9.647529 2.727445 27 6 0 1.184452 9.289979 1.969983 28 6 0 1.297008 9.716444 0.655297 29 6 0 0.330563 10.498858 0.042113 30 6 0 -0.788111 10.862858 0.785098 31 6 0 -0.898400 10.436322 2.098822 32 1 0 3.991827 11.872375 6.110061 33 1 0 0.826387 12.616668 3.511534 34 1 0 0.907644 7.989444 5.327672 35 1 0 -2.211413 8.975235 4.141371 36 1 0 -2.733409 7.070015 8.959110 37 1 0 -1.019861 6.780906 10.485373 38 1 0 0.631544 5.744472 11.980846 39 1 0 3.191791 4.951579 8.610896 40 1 0 1.515285 5.972405 7.106729 41 1 0 1.959301 8.679494 2.416374 42 1 0 0.452550 10.813418 -0.988217 43 1 0 -1.576567 11.472916 0.358254 44 1 0 -0.940305 11.089426 4.830624 45 1 0 -0.256489 10.114574 6.143209 46 1 0 -0.483932 6.497378 3.634076 47 1 0 -2.259259 6.513447 3.636412 48 1 0 -1.368454 7.423873 2.405821 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.922312 0.000000 3 F 8.717427 5.423034 0.000000 4 O 4.641383 4.246343 4.794274 0.000000 5 N 5.444036 3.892379 5.611242 2.848130 0.000000 6 N 5.927724 5.193825 6.211651 3.089304 1.350393 7 N 7.630560 5.341979 5.674076 4.503485 2.192111 8 N 2.556170 5.270352 7.410442 2.765481 4.379391 9 N 9.349874 12.701484 13.154011 9.019397 10.173793 10 C 7.209816 5.856602 6.195763 4.069351 2.082660 11 C 6.598141 4.033528 5.268348 3.814061 1.346097 12 C 4.088454 3.016568 5.831956 2.422651 1.445700 13 C 4.036674 2.886882 4.882178 1.403391 2.499969 14 C 2.848277 3.008266 5.879264 2.439416 3.847987 15 C 3.715975 3.810018 5.598586 2.961013 5.058047 16 C 1.737810 4.232023 7.163095 2.934550 4.264954 17 C 1.714948 6.342576 9.528588 4.981530 5.922419 18 C 2.543481 6.357046 8.779957 4.077639 5.341397 19 C 8.189727 11.584494 12.253442 7.984470 9.173453 20 C 3.983259 7.641687 9.478471 4.755268 6.053144 21 C 4.700009 8.732648 10.835076 6.077799 7.046593 22 C 6.074501 9.958747 11.631957 6.965166 7.957462 23 C 6.765348 10.226372 11.213899 6.770571 8.005412 24 C 6.297212 9.317501 9.909043 5.613784 7.145449 25 C 4.981832 7.997565 8.971082 4.475622 6.121641 26 C 5.266554 2.375434 3.626658 2.358708 3.021610 27 C 6.424699 3.624940 2.348326 2.648797 3.667113 28 C 7.594729 4.078909 1.344125 4.034505 4.686436 29 C 7.841754 3.617567 2.352329 4.948075 5.160814 30 C 6.928441 2.343892 3.609727 4.798660 4.721753 31 C 5.608108 1.354903 4.068389 3.687030 3.689119 32 H 7.994298 6.931704 6.843304 4.793949 3.124786 33 H 6.784963 3.429434 5.072186 4.303354 2.136391 34 H 4.107357 4.782620 5.739359 0.977393 3.235254 35 H 2.844261 2.291432 6.230102 3.356929 4.116599 36 H 2.449199 7.253081 10.608338 6.045405 6.846043 37 H 4.424268 8.742985 11.364890 6.579669 7.295985 38 H 6.771311 10.820899 12.680492 7.986271 8.805343 39 H 7.122524 9.757382 9.747618 5.801832 7.473971 40 H 4.925768 7.377861 7.961505 3.627793 5.625356 41 H 6.561854 4.514052 2.590116 2.249196 3.779842 42 H 8.875266 4.505112 2.596590 5.992301 6.130327 43 H 7.369727 2.555279 4.509679 5.768241 5.451842 44 H 4.154747 2.315659 6.152689 3.361341 2.072819 45 H 3.493945 3.843437 6.773107 2.724634 2.043143 46 H 4.209972 4.652464 5.472922 2.626608 5.185003 47 H 3.464763 4.390637 6.573840 3.943764 5.962005 48 H 4.611180 3.469975 4.882251 3.361991 5.264101 6 7 8 9 10 6 N 0.000000 7 N 2.262876 0.000000 8 N 4.441570 6.435648 0.000000 9 N 9.183841 11.271769 7.633104 0.000000 10 C 1.321727 1.358182 5.736815 9.957018 0.000000 11 C 2.203814 1.321808 5.670644 11.346429 2.086681 12 C 2.433194 3.602927 3.376502 10.051511 3.472307 13 C 3.300470 4.419443 2.972269 10.015774 4.295617 14 C 4.609962 5.902241 2.478147 10.052636 5.731076 15 C 5.742540 6.941945 3.172658 10.365060 6.789776 16 C 4.708981 6.432063 1.304747 8.894476 5.982424 17 C 6.024102 8.037148 2.306654 7.760794 7.340256 18 C 5.238471 7.367701 1.378609 6.862938 6.544663 19 C 8.249258 10.395406 6.487261 1.163064 9.107406 20 C 5.628112 7.868424 2.462858 5.393500 6.850909 21 C 6.538066 8.792328 3.732576 4.832375 7.715866 22 C 7.264170 9.515902 4.877802 3.510129 8.333823 23 C 7.193532 9.404973 5.090139 2.592299 8.170797 24 C 6.373695 8.543755 4.252005 3.511434 7.354005 25 C 5.539875 7.737799 2.871012 4.834140 6.654056 26 C 4.033760 4.385128 4.429253 11.351386 4.667874 27 C 4.410500 4.499248 5.185514 11.517950 4.796491 28 C 5.498622 5.081120 6.535057 12.831773 5.648376 29 C 6.191080 5.538900 7.210539 13.923300 6.322356 30 C 5.929514 5.442143 6.691983 13.795936 6.224788 31 C 4.919703 4.885082 5.366957 12.576426 5.447210 32 H 2.100819 2.150900 6.355506 9.658648 1.081856 33 H 3.232641 2.148794 6.166627 12.291524 3.146614 34 H 3.247195 5.033964 1.916718 8.167364 4.388971 35 H 5.086243 6.135696 3.322264 10.948821 6.145618 36 H 6.893218 8.925610 3.350540 7.716920 8.192991 37 H 6.903124 9.111517 4.073288 5.635857 8.104784 38 H 8.093206 10.325063 5.836143 3.492078 9.130559 39 H 6.636621 8.693758 4.891985 3.494869 7.497325 40 H 5.132430 7.224692 2.524705 5.648324 6.224294 41 H 4.199323 4.564549 4.928018 10.709430 4.598694 42 H 7.139658 6.266660 8.283675 14.924776 7.149325 43 H 6.725915 6.112020 7.453353 14.709296 6.993322 44 H 3.260678 3.958121 4.089052 10.982961 4.117752 45 H 2.519285 4.186328 2.765971 9.227451 3.748315 46 H 5.644309 6.975024 2.990957 9.638843 6.676211 47 H 6.640194 7.930151 3.470092 10.544176 7.749319 48 H 6.089318 6.953957 4.179883 11.327730 6.994901 11 12 13 14 15 11 C 0.000000 12 C 2.524565 0.000000 13 C 3.388762 1.554224 0.000000 14 C 4.798774 2.544560 1.566221 0.000000 15 C 5.898190 3.919107 2.563772 1.534438 0.000000 16 C 5.452667 2.969491 2.522875 1.504267 2.481318 17 C 7.212945 4.789307 4.818573 3.915603 4.673138 18 C 6.675770 4.387636 4.271684 3.671105 4.347228 19 C 10.383865 8.973920 8.931723 8.921170 9.263590 20 C 7.392170 5.369034 5.284860 4.934025 5.478675 21 C 8.379522 6.411757 6.530174 6.146774 6.769548 22 C 9.260326 7.492324 7.597171 7.345130 7.885389 23 C 9.265059 7.684516 7.632053 7.544232 7.934382 24 C 8.381272 6.840519 6.600787 6.599559 6.872634 25 C 7.403685 5.641565 5.345189 5.237460 5.562332 26 C 3.317128 2.518119 1.524994 2.537912 2.998429 27 C 3.741876 3.586785 2.534301 3.622928 3.665009 28 C 4.408537 4.728597 3.809564 4.770507 4.656853 29 C 4.714795 5.088784 4.354173 5.125964 5.095358 30 C 4.378858 4.399515 3.851639 4.424461 4.636264 31 C 3.683394 3.113876 2.564738 3.127737 3.616363 32 H 3.131471 4.458967 5.220924 6.634594 7.640520 33 H 1.081069 2.860235 3.594270 4.874960 5.921368 34 H 4.394276 2.661274 1.923745 2.476278 3.072550 35 H 4.912051 2.737923 2.169051 1.093480 2.154571 36 H 8.130980 5.747378 5.877875 4.951785 5.672245 37 H 8.619829 6.563995 6.821788 6.313131 7.047503 38 H 10.096208 8.353203 8.558814 8.276125 8.864128 39 H 8.632693 7.297988 6.942244 7.075430 7.214486 40 H 6.856677 5.154859 4.629040 4.613511 4.790586 41 H 4.029721 3.826516 2.725395 3.862850 3.818089 42 H 5.547657 6.136990 5.438046 6.176698 6.058998 43 H 5.024641 5.080454 4.701004 5.099556 5.348803 44 H 2.722206 1.091211 2.189402 2.814671 4.226144 45 H 3.300998 1.091336 2.177555 2.731171 4.177300 46 H 6.082130 4.225620 2.786888 2.169895 1.092406 47 H 6.849154 4.711693 3.515118 2.171810 1.093040 48 H 5.881387 4.241644 2.830942 2.174930 1.092708 16 17 18 19 20 16 C 0.000000 17 C 2.433321 0.000000 18 C 2.229695 1.371871 0.000000 19 C 7.740755 6.611451 5.699880 0.000000 20 C 3.597256 2.535839 1.469537 4.230437 0.000000 21 C 4.722833 3.029001 2.502969 3.717952 1.403073 22 C 5.979350 4.406669 3.774514 2.452440 2.424830 23 C 6.327856 5.207201 4.270654 1.429236 2.801202 24 C 5.545033 4.944351 3.764555 2.452855 2.425106 25 C 4.161398 3.763890 2.486768 3.718975 1.402459 26 C 3.865337 6.248182 5.757880 10.295886 6.765829 27 C 4.872881 7.237981 6.553767 10.527724 7.370427 28 C 6.127709 8.531069 7.906743 11.862531 8.750320 29 C 6.579261 8.992340 8.555219 12.914392 9.549921 30 C 5.874879 8.222857 7.968385 12.735881 9.099139 31 C 4.533498 6.861071 6.616160 11.495569 7.771084 32 H 6.766654 7.938125 7.054427 8.902588 7.150105 33 H 5.732908 7.627692 7.224649 11.299218 8.088715 34 H 2.431061 4.181526 3.166409 7.104312 3.778836 35 H 2.119283 4.263773 4.332874 9.803784 5.702935 36 H 3.492116 1.080562 2.215686 6.607517 2.940390 37 H 4.829223 2.742001 2.729826 4.583341 2.163138 38 H 6.866916 5.070016 4.648529 2.674751 3.408171 39 H 6.187047 5.883379 4.634019 2.675892 3.408471 40 H 3.783199 4.034601 2.687247 4.593216 2.152228 41 H 4.889327 7.133892 6.273797 9.762185 6.903706 42 H 7.643480 10.059037 9.631592 13.931790 10.620130 43 H 6.520708 8.784630 8.671309 13.631087 9.876853 44 H 3.383725 5.143332 5.012083 9.889180 6.133637 45 H 2.554148 3.924902 3.538969 8.136061 4.485790 46 H 2.767144 4.797974 4.189084 8.574522 5.085195 47 H 2.690778 4.482556 4.395140 9.433948 5.581218 48 H 3.436310 5.707168 5.403770 10.242332 6.526817 21 22 23 24 25 21 C 0.000000 22 C 1.385203 0.000000 23 C 2.411816 1.402741 0.000000 24 C 2.790073 2.427806 1.401745 0.000000 25 C 2.415414 2.790016 2.411793 1.386223 0.000000 26 C 8.038723 9.080460 9.035663 7.927217 6.716360 27 C 8.702551 9.610737 9.366150 8.144264 7.059308 28 C 10.085846 10.994181 10.725083 9.481168 8.420620 29 C 10.849317 11.857329 11.714446 10.524960 9.383019 30 C 10.333170 11.441177 11.461185 10.366232 9.135286 31 C 8.979340 10.111189 10.192693 9.150211 7.887602 32 H 7.922844 8.373500 8.107629 7.346535 6.837425 33 H 9.103577 10.068858 10.130466 9.229299 8.171929 34 H 5.108979 6.003748 5.850934 4.734169 3.541308 35 H 6.804339 8.074435 8.403727 7.546527 6.171361 36 H 2.932341 4.252798 5.275537 5.288171 4.291235 37 H 1.085076 2.133078 3.389864 3.874911 3.403885 38 H 2.147335 1.084662 2.159171 3.410175 3.874649 39 H 3.874843 3.410468 2.158384 1.084778 2.148391 40 H 3.397309 3.874183 3.395171 2.143039 1.084191 41 H 8.253298 9.046867 8.671144 7.397514 6.413856 42 H 11.926521 12.923494 12.751658 11.541528 10.421488 43 H 11.064686 12.224893 12.327786 11.278512 10.014877 44 H 7.098115 8.256965 8.570617 7.793855 6.557314 45 H 5.426017 6.527689 6.827921 6.109281 4.918546 46 H 6.442096 7.429288 7.308240 6.150794 4.920446 47 H 6.779013 7.935140 8.090055 7.124726 5.812756 48 H 7.832578 8.935470 8.935626 7.822574 6.540394 26 27 28 29 30 26 C 0.000000 27 C 1.395911 0.000000 28 C 2.410304 1.386701 0.000000 29 C 2.829280 2.430473 1.386428 0.000000 30 C 2.445868 2.787276 2.383030 1.391386 0.000000 31 C 1.396728 2.380961 2.724299 2.396730 1.385629 32 H 5.638284 5.629421 6.454808 7.218823 7.226491 33 H 3.163239 3.683946 4.097668 4.094856 3.621590 34 H 3.196218 3.611383 4.996521 5.879397 5.636228 35 H 2.765113 4.043005 5.001112 5.058358 4.105298 36 H 7.302318 8.314191 9.602143 10.032832 9.218693 37 H 8.341818 9.146929 10.517398 11.167295 10.526698 38 H 10.058684 10.634553 12.020294 12.854109 12.391855 39 H 8.150242 8.182472 9.464972 10.601084 10.584231 40 H 5.897454 6.123880 7.462335 8.473555 8.317762 41 H 2.147496 1.082750 2.148322 3.405875 3.869937 42 H 3.913246 3.406977 2.148860 1.084163 2.164793 43 H 3.413056 3.871190 3.380956 2.164689 1.084449 44 H 2.742015 3.991976 4.931938 4.989360 4.054723 45 H 3.462762 4.491334 5.717433 6.141308 5.436166 46 H 3.324125 3.653947 4.733630 5.438514 5.221744 47 H 4.007963 4.727078 5.638552 5.958999 5.404780 48 H 2.666615 3.192121 3.927455 4.234301 3.845797 31 32 33 34 35 31 C 0.000000 32 H 6.485877 0.000000 33 H 3.118422 4.162490 0.000000 34 H 4.435592 5.020107 4.971535 0.000000 35 H 2.833864 7.123857 4.783822 3.479599 0.000000 36 H 7.858933 8.741198 8.550648 5.223979 5.207010 37 H 9.149374 8.377555 9.278965 5.637173 6.817715 38 H 11.045749 9.127366 10.908450 7.027151 8.943019 39 H 9.445590 7.402139 9.505379 5.022501 8.084619 40 H 7.129625 6.475821 7.585923 2.757303 5.630152 41 H 3.369531 5.288571 4.240780 3.171405 4.523044 42 H 3.390734 8.002089 4.862019 6.933425 6.065335 43 H 2.136356 8.015602 4.126201 6.557514 4.577490 44 H 2.809100 5.155181 2.682101 3.643056 2.561364 45 H 4.107631 4.597734 3.789302 2.556655 3.021121 46 H 4.247831 7.419806 6.259206 2.651606 3.062893 47 H 4.427762 8.597275 6.840038 3.881778 2.513499 48 H 3.064319 7.889435 5.745002 3.746693 2.475770 36 37 38 39 40 36 H 0.000000 37 H 2.312857 0.000000 38 H 4.712839 2.457188 0.000000 39 H 6.302143 4.959648 4.305822 0.000000 40 H 4.763136 4.300683 4.958827 2.472909 0.000000 41 H 8.210928 8.808450 10.092394 7.334064 5.433683 42 H 11.095616 12.250404 13.925618 11.576164 9.491731 43 H 9.731317 11.175125 13.144408 11.548644 9.238889 44 H 6.034507 7.109561 9.064486 8.308901 6.115102 45 H 4.830504 5.527248 7.346047 6.681066 4.607072 46 H 5.808963 6.878072 8.454568 6.377239 4.041260 47 H 5.372681 6.965336 8.864403 7.543134 5.155871 48 H 6.703276 8.112588 9.924791 8.087709 5.702740 41 42 43 44 45 41 H 0.000000 42 H 4.291290 0.000000 43 H 4.953930 2.522942 0.000000 44 H 4.477063 5.989586 4.533651 0.000000 45 H 4.567108 7.200580 6.087150 1.772235 0.000000 46 H 3.494827 6.393026 6.056470 4.767275 4.408127 47 H 4.896581 6.872471 5.984039 4.909722 4.823198 48 H 3.556775 5.130747 4.542091 4.415796 4.737552 46 47 48 46 H 0.000000 47 H 1.775401 0.000000 48 H 1.774650 1.771091 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2295883 0.0722157 0.0655256 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2351488442 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-53453.chk" B after Tr= -0.000017 -0.000008 0.000013 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40649283. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1458. Iteration 1 A*A^-1 deviation from orthogonality is 2.57D-15 for 2849 2420. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2929. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 2458 1406. Error on total polarization charges = 0.00935 SCF Done: E(RAPF) = -1794.20712089 A.U. after 4 cycles NFock= 4 Conv=0.30D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000042 0.000000268 -0.000000100 2 9 0.000000335 0.000000758 0.000000513 3 9 0.000000035 0.000000690 0.000000034 4 8 0.000000008 -0.000000023 0.000000006 5 7 0.000000203 0.000000069 0.000000368 6 7 0.000000505 -0.000000389 0.000000314 7 7 0.000000555 -0.000000200 0.000000759 8 7 -0.000000338 0.000000099 -0.000000373 9 7 -0.000000510 -0.000001619 -0.000000923 10 6 0.000000517 -0.000000314 0.000000546 11 6 0.000000624 -0.000000008 0.000000672 12 6 0.000000115 -0.000000045 0.000000390 13 6 -0.000000021 0.000000438 -0.000000028 14 6 -0.000000066 0.000000541 0.000000061 15 6 -0.000000176 0.000000567 -0.000000209 16 6 0.000000184 0.000000106 -0.000000127 17 6 -0.000000238 -0.000000101 -0.000000064 18 6 -0.000000175 -0.000000280 -0.000000240 19 6 -0.000000381 -0.000001416 -0.000000744 20 6 -0.000000182 -0.000000592 -0.000000228 21 6 -0.000000165 -0.000000755 -0.000000295 22 6 -0.000000064 -0.000001119 -0.000000562 23 6 -0.000000446 -0.000001066 -0.000000658 24 6 -0.000000371 -0.000000933 -0.000000499 25 6 -0.000000178 -0.000000715 -0.000000489 26 6 0.000000021 0.000000556 0.000000184 27 6 -0.000000068 0.000000562 0.000000159 28 6 0.000000055 0.000000642 0.000000376 29 6 0.000000127 0.000001012 0.000000250 30 6 0.000000194 0.000001010 0.000000418 31 6 0.000000260 0.000000669 0.000000616 32 1 0.000000463 -0.000000612 0.000000495 33 1 0.000000510 0.000000267 0.000000697 34 1 -0.000000051 -0.000000064 -0.000000082 35 1 0.000000002 0.000000579 0.000000121 36 1 -0.000000070 -0.000000209 -0.000000131 37 1 -0.000000135 -0.000000661 -0.000000284 38 1 -0.000000210 -0.000001196 -0.000000526 39 1 -0.000000454 -0.000000981 -0.000000708 40 1 -0.000000353 -0.000000454 -0.000000536 41 1 -0.000000055 0.000000340 -0.000000072 42 1 0.000000156 0.000001143 0.000000378 43 1 0.000000261 0.000001195 0.000000576 44 1 0.000000346 0.000000337 0.000000402 45 1 0.000000240 -0.000000051 0.000000311 46 1 -0.000000383 0.000000450 -0.000000361 47 1 -0.000000350 0.000000703 -0.000000280 48 1 -0.000000233 0.000000799 -0.000000126 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001619 RMS 0.000000501 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000308 RMS 0.000000062 Search for a local minimum. Step number 148 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 148 DE= 1.41D-11 DEPred=-1.38D-11 R=-1.02D+00 Trust test=-1.02D+00 RLast= 7.64D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 ITU= -1 -1 -1 0 -1 0 0 -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 0 ITU= 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 -1 -1 0 0 -1 -1 0 -1 -1 0 0 -1 0 -1 0 ITU= 0 -1 -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 0 -1 -1 Eigenvalues --- 0.00222 0.00286 0.00302 0.00402 0.00504 Eigenvalues --- 0.00813 0.00948 0.01268 0.01473 0.01637 Eigenvalues --- 0.01795 0.01929 0.02049 0.02068 0.02079 Eigenvalues --- 0.02129 0.02143 0.02154 0.02175 0.02186 Eigenvalues --- 0.02195 0.02202 0.02213 0.02229 0.02234 Eigenvalues --- 0.02255 0.02268 0.02290 0.02305 0.02413 Eigenvalues --- 0.02476 0.02502 0.03123 0.04586 0.04694 Eigenvalues --- 0.04884 0.05088 0.05497 0.05563 0.05582 Eigenvalues --- 0.05801 0.06104 0.06284 0.06627 0.07318 Eigenvalues --- 0.07400 0.08459 0.08638 0.09900 0.12600 Eigenvalues --- 0.15078 0.15507 0.15784 0.15944 0.15959 Eigenvalues --- 0.15994 0.16001 0.16002 0.16011 0.16021 Eigenvalues --- 0.16026 0.16121 0.16191 0.16967 0.18637 Eigenvalues --- 0.19119 0.19349 0.20690 0.21998 0.22062 Eigenvalues --- 0.22355 0.22818 0.23015 0.23409 0.23760 Eigenvalues --- 0.23982 0.24477 0.24678 0.24852 0.24981 Eigenvalues --- 0.25087 0.25173 0.25808 0.26404 0.26583 Eigenvalues --- 0.27226 0.28521 0.29405 0.30088 0.31096 Eigenvalues --- 0.32188 0.33623 0.34445 0.34502 0.34532 Eigenvalues --- 0.34671 0.34741 0.34816 0.34997 0.35354 Eigenvalues --- 0.35415 0.35439 0.35466 0.35496 0.35577 Eigenvalues --- 0.35686 0.35982 0.36126 0.36543 0.37110 Eigenvalues --- 0.39627 0.40892 0.41299 0.42137 0.42340 Eigenvalues --- 0.42872 0.44216 0.45320 0.45568 0.46570 Eigenvalues --- 0.46785 0.46879 0.47225 0.47366 0.47549 Eigenvalues --- 0.47935 0.48504 0.49181 0.51298 0.51475 Eigenvalues --- 0.52637 0.53756 0.54057 0.56218 0.59269 Eigenvalues --- 0.65091 0.67583 1.26679 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 148 147 146 145 144 143 142 141 140 139 RFO step: Lambda=-5.06008025D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.21648120D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002510 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28399 0.00000 0.00000 0.00000 0.00000 3.28399 R2 3.24078 0.00000 0.00000 0.00000 0.00000 3.24078 R3 2.56039 -0.00000 0.00000 -0.00000 -0.00000 2.56039 R4 2.54003 0.00000 0.00000 0.00000 0.00000 2.54003 R5 2.65202 0.00000 0.00000 0.00000 0.00000 2.65203 R6 1.84701 0.00000 0.00000 0.00000 0.00000 1.84701 R7 2.55187 0.00000 0.00000 0.00000 0.00000 2.55187 R8 2.54375 -0.00000 0.00000 -0.00000 -0.00000 2.54375 R9 2.73198 0.00000 0.00000 0.00000 0.00000 2.73198 R10 2.49770 0.00000 0.00000 -0.00000 -0.00000 2.49770 R11 2.56659 -0.00000 0.00000 -0.00000 -0.00000 2.56659 R12 2.49785 0.00000 0.00000 0.00000 0.00000 2.49785 R13 2.46561 -0.00000 0.00000 -0.00000 -0.00000 2.46561 R14 2.60519 0.00000 0.00000 0.00000 0.00000 2.60519 R15 2.19787 -0.00000 0.00000 -0.00000 -0.00000 2.19787 R16 2.04441 -0.00000 0.00000 -0.00000 -0.00000 2.04441 R17 2.04293 0.00000 0.00000 0.00000 0.00000 2.04293 R18 2.93706 -0.00000 0.00000 -0.00000 -0.00000 2.93706 R19 2.06209 0.00000 0.00000 0.00000 0.00000 2.06209 R20 2.06233 0.00000 0.00000 0.00000 0.00000 2.06233 R21 2.95973 -0.00000 0.00000 0.00000 0.00000 2.95973 R22 2.88182 -0.00000 0.00000 -0.00000 -0.00000 2.88182 R23 2.89967 -0.00000 0.00000 -0.00000 -0.00000 2.89967 R24 2.84265 -0.00000 0.00000 -0.00000 -0.00000 2.84265 R25 2.06638 0.00000 0.00000 0.00000 0.00000 2.06638 R26 2.06435 -0.00000 0.00000 -0.00000 -0.00000 2.06435 R27 2.06555 0.00000 0.00000 0.00000 0.00000 2.06555 R28 2.06492 -0.00000 0.00000 -0.00000 -0.00000 2.06492 R29 2.59246 0.00000 0.00000 0.00000 0.00000 2.59246 R30 2.04197 0.00000 0.00000 0.00000 0.00000 2.04197 R31 2.77702 0.00000 0.00000 0.00000 0.00000 2.77702 R32 2.70086 -0.00000 0.00000 0.00000 0.00000 2.70086 R33 2.65142 0.00000 0.00000 -0.00000 -0.00000 2.65142 R34 2.65026 0.00000 0.00000 0.00000 0.00000 2.65026 R35 2.61765 -0.00000 0.00000 0.00000 0.00000 2.61765 R36 2.05050 0.00000 0.00000 0.00000 0.00000 2.05050 R37 2.65080 -0.00000 0.00000 -0.00000 -0.00000 2.65080 R38 2.04971 -0.00000 0.00000 -0.00000 -0.00000 2.04971 R39 2.64891 -0.00000 0.00000 -0.00000 -0.00000 2.64891 R40 2.61958 -0.00000 0.00000 -0.00000 -0.00000 2.61958 R41 2.04993 -0.00000 0.00000 -0.00000 -0.00000 2.04993 R42 2.04882 0.00000 0.00000 0.00000 0.00000 2.04882 R43 2.63789 -0.00000 0.00000 -0.00000 -0.00000 2.63789 R44 2.63943 -0.00000 0.00000 -0.00000 -0.00000 2.63943 R45 2.62049 -0.00000 0.00000 -0.00000 -0.00000 2.62049 R46 2.04610 -0.00000 0.00000 -0.00000 -0.00000 2.04610 R47 2.61997 0.00000 0.00000 0.00000 0.00000 2.61997 R48 2.62934 0.00000 0.00000 0.00000 0.00000 2.62934 R49 2.04877 0.00000 0.00000 0.00000 0.00000 2.04877 R50 2.61846 0.00000 0.00000 0.00000 0.00000 2.61846 R51 2.04931 0.00000 0.00000 0.00000 0.00000 2.04931 A1 1.56409 0.00000 0.00000 0.00000 0.00000 1.56409 A2 1.85758 0.00000 0.00000 0.00000 0.00000 1.85758 A3 1.91338 -0.00000 0.00000 -0.00000 -0.00000 1.91338 A4 2.11061 0.00000 0.00000 0.00000 0.00000 2.11061 A5 2.25878 0.00000 0.00000 0.00000 0.00000 2.25878 A6 1.78733 0.00000 0.00000 0.00000 0.00000 1.78734 A7 1.78476 0.00000 0.00000 -0.00000 -0.00000 1.78476 A8 1.96107 0.00000 0.00000 0.00000 0.00000 1.96107 A9 2.01072 -0.00000 0.00000 -0.00000 -0.00000 2.01072 A10 2.12132 0.00000 0.00000 0.00000 0.00000 2.12132 A11 2.15113 0.00000 0.00000 -0.00000 -0.00000 2.15113 A12 1.92858 0.00000 0.00000 0.00000 0.00000 1.92858 A13 2.14607 -0.00000 0.00000 -0.00000 -0.00000 2.14607 A14 2.20848 -0.00000 0.00000 -0.00000 -0.00000 2.20848 A15 1.96939 0.00000 0.00000 0.00000 0.00000 1.96939 A16 1.89858 -0.00000 0.00000 -0.00000 -0.00000 1.89858 A17 1.85784 -0.00000 0.00000 0.00000 0.00000 1.85784 A18 1.92835 -0.00000 0.00000 -0.00000 -0.00000 1.92835 A19 1.91199 -0.00000 0.00000 0.00000 0.00000 1.91199 A20 1.89515 0.00000 0.00000 0.00000 0.00000 1.89515 A21 1.91794 0.00000 0.00000 0.00000 0.00000 1.91794 A22 1.92584 0.00000 0.00000 -0.00000 -0.00000 1.92584 A23 1.87165 0.00000 0.00000 0.00000 0.00000 1.87165 A24 1.90700 -0.00000 0.00000 -0.00000 -0.00000 1.90699 A25 1.91502 -0.00000 0.00000 -0.00000 -0.00000 1.91502 A26 1.92623 0.00000 0.00000 -0.00000 -0.00000 1.92623 A27 1.94689 0.00000 0.00000 0.00000 0.00000 1.94689 A28 1.92833 -0.00000 0.00000 -0.00000 -0.00000 1.92833 A29 1.88421 -0.00000 0.00000 0.00000 0.00000 1.88421 A30 1.91082 0.00000 0.00000 0.00000 0.00000 1.91082 A31 1.90224 -0.00000 0.00000 -0.00000 -0.00000 1.90224 A32 1.89015 0.00000 0.00000 0.00000 0.00000 1.89015 A33 1.92431 0.00000 0.00000 0.00000 0.00000 1.92431 A34 1.92629 -0.00000 0.00000 -0.00000 -0.00000 1.92629 A35 1.93096 -0.00000 0.00000 -0.00000 -0.00000 1.93095 A36 1.89643 -0.00000 0.00000 0.00000 0.00000 1.89643 A37 1.89567 -0.00000 0.00000 0.00000 0.00000 1.89567 A38 1.88930 0.00000 0.00000 0.00000 0.00000 1.88930 A39 1.98177 -0.00000 0.00000 -0.00000 -0.00000 1.98177 A40 2.14274 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2.09597 A59 2.09304 0.00000 0.00000 0.00000 0.00000 2.09304 A60 2.09057 -0.00000 0.00000 -0.00000 -0.00000 2.09057 A61 2.09303 0.00000 0.00000 -0.00000 -0.00000 2.09303 A62 2.09958 0.00000 0.00000 0.00000 0.00000 2.09958 A63 2.10886 -0.00000 0.00000 -0.00000 -0.00000 2.10886 A64 2.08274 -0.00000 0.00000 -0.00000 -0.00000 2.08274 A65 2.09156 0.00000 0.00000 0.00000 0.00000 2.09156 A66 2.09976 0.00000 0.00000 0.00000 0.00000 2.09976 A67 2.14152 -0.00000 0.00000 -0.00000 -0.00000 2.14152 A68 2.04182 0.00000 0.00000 0.00000 0.00000 2.04182 A69 2.09510 -0.00000 0.00000 -0.00000 -0.00000 2.09510 A70 2.08655 0.00000 0.00000 0.00000 0.00000 2.08655 A71 2.10154 -0.00000 0.00000 -0.00000 -0.00000 2.10154 A72 2.07013 0.00000 0.00000 0.00000 0.00000 2.07013 A73 2.07623 -0.00000 0.00000 -0.00000 -0.00000 2.07623 A74 2.13682 -0.00000 0.00000 0.00000 0.00000 2.13682 A75 2.06226 -0.00000 0.00000 -0.00000 -0.00000 2.06226 A76 2.10090 0.00000 0.00000 0.00000 0.00000 2.10090 A77 2.12003 0.00000 0.00000 0.00000 0.00000 2.12003 A78 2.08259 -0.00000 0.00000 -0.00000 -0.00000 2.08259 A79 2.11945 0.00000 0.00000 0.00000 0.00000 2.11945 A80 2.08114 0.00000 0.00000 -0.00000 -0.00000 2.08114 A81 2.08334 -0.00000 0.00000 -0.00000 -0.00000 2.08334 A82 2.05206 0.00000 0.00000 0.00000 0.00000 2.05206 A83 2.14778 0.00000 0.00000 0.00000 0.00000 2.14778 A84 3.14103 -0.00000 0.00000 0.00000 0.00000 3.14103 A85 3.14245 0.00000 0.00000 0.00000 0.00000 3.14245 D1 0.00082 0.00000 0.00000 0.00000 0.00000 0.00082 D2 3.11686 0.00000 0.00000 0.00000 0.00000 3.11686 D3 0.00676 -0.00000 0.00000 -0.00000 -0.00000 0.00676 D4 -3.11186 -0.00000 0.00000 0.00000 0.00000 -3.11186 D5 1.27052 -0.00000 0.00000 0.00000 0.00000 1.27052 D6 -0.83348 0.00000 0.00000 0.00000 0.00000 -0.83348 D7 -2.93207 -0.00000 0.00000 0.00000 0.00000 -2.93207 D8 0.00186 0.00000 0.00000 0.00000 0.00000 0.00187 D9 3.11518 0.00000 0.00000 0.00000 0.00000 3.11518 D10 -0.00285 -0.00000 0.00000 -0.00000 -0.00000 -0.00285 D11 -3.13384 -0.00000 0.00000 -0.00000 -0.00000 -3.13384 D12 -3.11304 -0.00000 0.00000 -0.00000 -0.00000 -3.11304 D13 0.03916 -0.00000 0.00000 -0.00000 -0.00000 0.03915 D14 -1.56342 -0.00000 0.00000 0.00000 0.00000 -1.56341 D15 2.57340 0.00000 0.00000 0.00000 0.00000 2.57340 D16 0.53431 0.00000 0.00000 0.00000 0.00000 0.53431 D17 1.54369 -0.00000 0.00000 0.00001 0.00001 1.54370 D18 -0.60268 0.00000 0.00000 0.00001 0.00001 -0.60267 D19 -2.64177 0.00000 0.00000 0.00001 0.00001 -2.64176 D20 -0.00034 -0.00000 0.00000 -0.00000 -0.00000 -0.00034 D21 3.13368 -0.00000 0.00000 -0.00000 -0.00000 3.13367 D22 -0.00129 0.00000 0.00000 0.00000 0.00000 -0.00129 D23 -3.13516 0.00000 0.00000 0.00000 0.00000 -3.13516 D24 0.00243 0.00000 0.00000 0.00000 0.00000 0.00243 D25 3.13295 -0.00000 0.00000 0.00000 0.00000 3.13295 D26 -0.00822 -0.00000 0.00000 0.00000 0.00000 -0.00822 D27 -3.12400 -0.00000 0.00000 -0.00000 -0.00000 -3.12400 D28 0.01375 -0.00000 0.00000 -0.00000 -0.00000 0.01375 D29 3.14111 -0.00000 0.00000 -0.00000 -0.00000 3.14111 D30 0.92107 0.00000 0.00000 -0.00000 -0.00000 0.92107 D31 3.03642 0.00000 0.00000 -0.00000 -0.00000 3.03642 D32 -1.13276 -0.00000 0.00000 -0.00000 -0.00000 -1.13276 D33 3.05077 0.00000 0.00000 -0.00000 -0.00000 3.05077 D34 -1.11706 0.00000 0.00000 -0.00000 -0.00000 -1.11706 D35 0.99694 -0.00000 0.00000 -0.00000 -0.00000 0.99694 D36 -1.14529 -0.00000 0.00000 -0.00000 -0.00000 -1.14529 D37 0.97006 0.00000 0.00000 -0.00000 -0.00000 0.97006 D38 3.08407 -0.00000 0.00000 -0.00000 -0.00000 3.08406 D39 -1.05489 -0.00000 0.00000 0.00000 0.00000 -1.05488 D40 1.07487 -0.00000 0.00000 0.00000 0.00000 1.07487 D41 3.13880 -0.00000 0.00000 0.00000 0.00000 3.13880 D42 3.11775 -0.00000 0.00000 -0.00000 -0.00000 3.11775 D43 -1.03568 -0.00000 0.00000 -0.00000 -0.00000 -1.03568 D44 1.02825 -0.00000 0.00000 0.00000 0.00000 1.02825 D45 1.01057 0.00000 0.00000 0.00000 0.00000 1.01057 D46 3.14033 0.00000 0.00000 0.00000 0.00000 3.14033 D47 -1.07893 0.00000 0.00000 0.00000 0.00000 -1.07893 D48 -0.01249 -0.00000 0.00000 -0.00000 -0.00000 -0.01249 D49 -3.14008 -0.00000 0.00000 -0.00000 -0.00000 -3.14008 D50 2.06998 0.00000 0.00000 0.00000 0.00000 2.06998 D51 -1.05761 0.00000 0.00000 0.00000 0.00000 -1.05761 D52 -2.11083 -0.00000 0.00000 -0.00000 -0.00000 -2.11083 D53 1.04477 -0.00000 0.00000 -0.00000 -0.00000 1.04477 D54 1.00718 -0.00000 0.00000 0.00000 0.00000 1.00718 D55 3.10242 0.00000 0.00000 0.00000 0.00000 3.10242 D56 -1.09013 -0.00000 0.00000 0.00000 0.00000 -1.09012 D57 -1.13264 0.00000 0.00000 0.00000 0.00000 -1.13264 D58 0.96260 0.00000 0.00000 0.00000 0.00000 0.96261 D59 3.05324 0.00000 0.00000 0.00000 0.00000 3.05324 D60 3.08599 -0.00000 0.00000 0.00000 0.00000 3.08600 D61 -1.10195 0.00000 0.00000 0.00000 0.00000 -1.10194 D62 0.98869 -0.00000 0.00000 0.00000 0.00000 0.98869 D63 2.36179 -0.00000 0.00000 -0.00001 -0.00001 2.36178 D64 -0.80795 -0.00000 0.00000 -0.00001 -0.00001 -0.80795 D65 -1.77057 -0.00000 0.00000 -0.00001 -0.00001 -1.77058 D66 1.34289 -0.00000 0.00000 -0.00001 -0.00001 1.34288 D67 0.30149 -0.00000 0.00000 -0.00001 -0.00001 0.30148 D68 -2.86824 -0.00000 0.00000 -0.00001 -0.00001 -2.86825 D69 -0.01286 0.00000 0.00000 0.00000 0.00000 -0.01286 D70 -3.13910 0.00000 0.00000 0.00000 0.00000 -3.13910 D71 3.10336 0.00000 0.00000 -0.00000 -0.00000 3.10336 D72 -0.02288 -0.00000 0.00000 -0.00000 -0.00000 -0.02288 D73 2.86915 -0.00000 0.00000 -0.00003 -0.00003 2.86911 D74 -0.27389 -0.00000 0.00000 -0.00003 -0.00003 -0.27393 D75 -0.28859 -0.00000 0.00000 -0.00003 -0.00003 -0.28862 D76 2.85156 -0.00000 0.00000 -0.00003 -0.00003 2.85152 D77 3.12972 -0.00000 0.00000 -0.00000 -0.00000 3.12972 D78 -0.03088 -0.00000 0.00000 -0.00000 -0.00000 -0.03088 D79 -0.01044 0.00000 0.00000 -0.00000 -0.00000 -0.01044 D80 3.11215 -0.00000 0.00000 -0.00000 -0.00000 3.11215 D81 -3.13287 0.00000 0.00000 0.00000 0.00000 -3.13286 D82 0.00039 0.00000 0.00000 0.00000 0.00000 0.00039 D83 0.00731 0.00000 0.00000 0.00000 0.00000 0.00732 D84 3.14057 -0.00000 0.00000 0.00000 0.00000 3.14057 D85 0.00632 -0.00000 0.00000 0.00000 0.00000 0.00632 D86 3.13841 -0.00000 0.00000 -0.00000 -0.00000 3.13841 D87 -3.11651 0.00000 0.00000 0.00000 0.00000 -3.11651 D88 0.01558 0.00000 0.00000 0.00000 0.00000 0.01558 D89 3.13927 0.00000 0.00000 0.00000 0.00000 3.13927 D90 0.00104 0.00000 0.00000 0.00000 0.00000 0.00104 D91 0.00714 0.00000 0.00000 0.00000 0.00000 0.00714 D92 -3.13109 0.00000 0.00000 0.00000 0.00000 -3.13109 D93 3.14085 0.00000 0.00000 -0.00000 -0.00000 3.14085 D94 0.00278 0.00000 0.00000 0.00000 0.00000 0.00279 D95 -0.00411 0.00000 0.00000 -0.00000 -0.00000 -0.00411 D96 3.14101 0.00000 0.00000 -0.00000 -0.00000 3.14101 D97 -0.00013 -0.00000 0.00000 -0.00000 -0.00000 -0.00013 D98 -3.13335 0.00000 0.00000 -0.00000 -0.00000 -3.13335 D99 3.13792 -0.00000 0.00000 -0.00000 -0.00000 3.13792 D100 0.00470 0.00000 0.00000 -0.00000 -0.00000 0.00470 D101 -3.12829 0.00000 0.00000 -0.00000 -0.00000 -3.12829 D102 0.01275 0.00000 0.00000 -0.00000 -0.00000 0.01275 D103 0.00008 -0.00000 0.00000 -0.00000 -0.00000 0.00008 D104 3.14111 -0.00000 0.00000 -0.00000 -0.00000 3.14111 D105 -0.01083 0.00000 0.00000 0.00000 0.00000 -0.01083 D106 3.12856 0.00000 0.00000 0.00000 0.00000 3.12856 D107 -3.13886 0.00000 0.00000 0.00000 0.00000 -3.13885 D108 0.00053 0.00000 0.00000 0.00000 0.00000 0.00054 D109 3.14109 -0.00000 0.00000 0.00000 0.00000 3.14109 D110 -0.00063 -0.00000 0.00000 0.00000 0.00000 -0.00063 D111 0.00006 -0.00000 0.00000 -0.00000 -0.00000 0.00006 D112 3.14153 0.00000 0.00000 -0.00000 -0.00000 3.14153 D113 -3.14116 0.00000 0.00000 0.00000 0.00000 -3.14116 D114 0.00016 0.00000 0.00000 0.00000 0.00000 0.00016 D115 0.00055 0.00000 0.00000 0.00000 0.00000 0.00055 D116 -3.14131 0.00000 0.00000 0.00000 0.00000 -3.14131 D117 0.00006 -0.00000 0.00000 -0.00000 -0.00000 0.00006 D118 -3.14080 -0.00000 0.00000 -0.00000 -0.00000 -3.14080 D119 -3.14126 0.00000 0.00000 -0.00000 -0.00000 -3.14126 D120 0.00106 0.00000 0.00000 -0.00000 -0.00000 0.00106 D121 3.13882 -0.00000 0.00000 -0.00000 -0.00000 3.13882 D122 -0.00061 -0.00000 0.00000 -0.00000 -0.00000 -0.00061 D123 -0.00349 -0.00000 0.00000 -0.00000 -0.00000 -0.00349 D124 3.14026 -0.00000 0.00000 -0.00000 -0.00000 3.14026 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000162 0.000006 NO RMS Displacement 0.000025 0.000004 NO Predicted change in Energy=-1.333034D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965002 7.977807 6.696177 2 9 0 -2.000555 10.814031 2.790447 3 9 0 2.384591 9.355879 -0.047434 4 8 0 1.084289 8.430110 4.473324 5 7 0 1.112231 11.209734 5.093615 6 7 0 2.117107 10.937280 5.953589 7 7 0 2.694594 12.634678 4.573026 8 7 0 -0.488042 7.380429 6.491698 9 7 0 3.764719 4.202458 11.976112 10 6 0 3.038849 11.816505 5.601005 11 6 0 1.474415 12.219250 4.280180 12 6 0 -0.110570 10.438701 5.111382 13 6 0 -0.053997 9.196426 4.179092 14 6 0 -1.351649 8.342115 4.377330 15 6 0 -1.365901 7.116376 3.454368 16 6 0 -1.473549 7.894170 5.808170 17 6 0 -2.183208 7.277922 8.052647 18 6 0 -0.863213 7.031637 7.771602 19 6 0 2.980865 4.684898 11.265098 20 6 0 0.124512 6.436284 8.682369 21 6 0 -0.109835 6.366578 10.063975 22 6 0 0.820467 5.791115 10.913781 23 6 0 2.016710 5.277017 10.391876 24 6 0 2.266420 5.348572 9.014409 25 6 0 1.326439 5.923420 8.173220 26 6 0 0.067775 9.647529 2.727444 27 6 0 1.184458 9.289985 1.969983 28 6 0 1.297012 9.716450 0.655298 29 6 0 0.330564 10.498859 0.042113 30 6 0 -0.788113 10.862853 0.785097 31 6 0 -0.898400 10.436317 2.098821 32 1 0 3.991809 11.872398 6.110080 33 1 0 0.826377 12.616676 3.511539 34 1 0 0.907649 7.989448 5.327673 35 1 0 -2.211410 8.975226 4.141365 36 1 0 -2.733401 7.070026 8.959113 37 1 0 -1.019821 6.780983 10.485381 38 1 0 0.631579 5.744539 11.980854 39 1 0 3.191752 4.951493 8.610884 40 1 0 1.515250 5.972331 7.106717 41 1 0 1.959310 8.679504 2.416375 42 1 0 0.452550 10.813418 -0.988218 43 1 0 -1.576572 11.472907 0.358252 44 1 0 -0.940312 11.089424 4.830615 45 1 0 -0.256500 10.114576 6.143206 46 1 0 -0.483919 6.497374 3.634078 47 1 0 -2.259246 6.513439 3.636407 48 1 0 -1.368438 7.423866 2.405819 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.922302 0.000000 3 F 8.717427 5.423033 0.000000 4 O 4.641381 4.246341 4.794276 0.000000 5 N 5.444023 3.892377 5.611244 2.848131 0.000000 6 N 5.927711 5.193823 6.211655 3.089304 1.350393 7 N 7.630547 5.341982 5.674088 4.503489 2.192111 8 N 2.556170 5.270349 7.410444 2.765482 4.379393 9 N 9.349873 12.701485 13.154016 9.019400 10.173808 10 C 7.209802 5.856602 6.195773 4.069354 2.082660 11 C 6.598129 4.033530 5.268354 3.814064 1.346097 12 C 4.088443 3.016563 5.831956 2.422652 1.445700 13 C 4.036670 2.886879 4.882178 1.403391 2.499969 14 C 2.848277 3.008263 5.879264 2.439416 3.847987 15 C 3.715982 3.810017 5.598587 2.961013 5.058048 16 C 1.737811 4.232018 7.163096 2.934549 4.264951 17 C 1.714949 6.342568 9.528589 4.981528 5.922409 18 C 2.543481 6.357040 8.779958 4.077638 5.341394 19 C 8.189726 11.584495 12.253448 7.984473 9.173466 20 C 3.983259 7.641683 9.478473 4.755268 6.053145 21 C 4.700011 8.732633 10.835067 6.077786 7.046565 22 C 6.074503 9.958735 11.631950 6.965155 7.957442 23 C 6.765347 10.226371 11.213904 6.770573 8.005421 24 C 6.297210 9.317511 9.909060 5.613801 7.145487 25 C 4.981830 7.997575 8.971099 4.475641 6.121680 26 C 5.266550 2.375434 3.626658 2.358709 3.021611 27 C 6.424698 3.624939 2.348326 2.648798 3.667114 28 C 7.594727 4.078909 1.344125 4.034507 4.686438 29 C 7.841750 3.617567 2.352329 4.948076 5.160816 30 C 6.928435 2.343892 3.609727 4.798661 4.721754 31 C 5.608102 1.354903 4.068389 3.687029 3.689119 32 H 7.994283 6.931704 6.843317 4.793953 3.124786 33 H 6.784953 3.429438 5.072191 4.303358 2.136391 34 H 4.107355 4.782618 5.739362 0.977393 3.235255 35 H 2.844260 2.291428 6.230101 3.356930 4.116600 36 H 2.449201 7.253073 10.608339 6.045402 6.846031 37 H 4.424271 8.742958 11.364871 6.579644 7.295931 38 H 6.771314 10.820880 12.680478 7.986253 8.805307 39 H 7.122521 9.757402 9.747645 5.801860 7.474032 40 H 4.925763 7.377881 7.961534 3.627832 5.625424 41 H 6.561855 4.514052 2.590116 2.249200 3.779844 42 H 8.875262 4.505112 2.596590 5.992302 6.130329 43 H 7.369719 2.555279 4.509679 5.768241 5.451842 44 H 4.154739 2.315651 6.152684 3.361341 2.072819 45 H 3.493930 3.843430 6.773109 2.724637 2.043144 46 H 4.209977 4.652464 5.472927 2.626609 5.185005 47 H 3.464774 4.390634 6.573841 3.943765 5.962004 48 H 4.611187 3.469975 4.882249 3.361989 5.264101 6 7 8 9 10 6 N 0.000000 7 N 2.262875 0.000000 8 N 4.441571 6.435652 0.000000 9 N 9.183857 11.271787 7.633104 0.000000 10 C 1.321727 1.358182 5.736817 9.957037 0.000000 11 C 2.203814 1.321808 5.670647 11.346445 2.086681 12 C 2.433195 3.602928 3.376505 10.051523 3.472307 13 C 3.300470 4.419447 2.972270 10.015779 4.295620 14 C 4.609961 5.902244 2.478146 10.052635 5.731077 15 C 5.742539 6.941950 3.172654 10.365052 6.789778 16 C 4.708978 6.432061 1.304747 8.894475 5.982422 17 C 6.024089 8.037135 2.306655 7.760792 7.340243 18 C 5.238466 7.367696 1.378609 6.862937 6.544658 19 C 8.249272 10.395421 6.487260 1.163064 9.107422 20 C 5.628112 7.868425 2.462858 5.393499 6.850908 21 C 6.538032 8.792293 3.732573 4.832375 7.715829 22 C 7.264145 9.515875 4.877800 3.510128 8.333795 23 C 7.193542 9.404983 5.090139 2.592299 8.170808 24 C 6.373740 8.543802 4.252008 3.511433 7.354055 25 C 5.539920 7.737844 2.871016 4.834140 6.654103 26 C 4.033761 4.385135 4.429253 11.351390 4.667879 27 C 4.410503 4.499258 5.185515 11.517955 4.796498 28 C 5.498625 5.081131 6.535058 12.831778 5.648385 29 C 6.191083 5.538912 7.210539 13.923305 6.322364 30 C 5.929516 5.442152 6.691982 13.795940 6.224795 31 C 4.919703 4.885088 5.366956 12.576428 5.447214 32 H 2.100819 2.150900 6.355508 9.658668 1.081856 33 H 3.232641 2.148794 6.166631 12.291539 3.146614 34 H 3.247195 5.033968 1.916719 8.167367 4.388974 35 H 5.086243 6.135699 3.322264 10.948822 6.145620 36 H 6.893203 8.925595 3.350540 7.716916 8.192974 37 H 6.903061 9.111452 4.073282 5.635858 8.104715 38 H 8.093162 10.325016 5.836139 3.492077 9.130509 39 H 6.636695 8.693836 4.891990 3.494868 7.497409 40 H 5.132510 7.224771 2.524712 5.648324 6.224379 41 H 4.199326 4.564558 4.928021 10.709436 4.598701 42 H 7.139662 6.266672 8.283675 14.924781 7.149335 43 H 6.725917 6.112028 7.453350 14.709299 6.993328 44 H 3.260679 3.958119 4.089057 10.982975 4.117751 45 H 2.519287 4.186327 2.765975 9.227467 3.748316 46 H 5.644310 6.975032 2.990952 9.638832 6.676216 47 H 6.640193 7.930155 3.470089 10.544167 7.749321 48 H 6.089316 6.953961 4.179879 11.327722 6.994903 11 12 13 14 15 11 C 0.000000 12 C 2.524565 0.000000 13 C 3.388765 1.554223 0.000000 14 C 4.798776 2.544559 1.566221 0.000000 15 C 5.898193 3.919106 2.563772 1.534438 0.000000 16 C 5.452666 2.969489 2.522874 1.504266 2.481318 17 C 7.212935 4.789300 4.818570 3.915603 4.673142 18 C 6.675767 4.387634 4.271683 3.671104 4.347228 19 C 10.383878 8.973931 8.931727 8.921169 9.263582 20 C 7.392172 5.369037 5.284861 4.934025 5.478673 21 C 8.379493 6.411737 6.530161 6.146770 6.769550 22 C 9.260304 7.492311 7.597162 7.345126 7.885390 23 C 9.265069 7.684525 7.632056 7.544232 7.934375 24 C 8.381313 6.840549 6.600803 6.599562 6.872623 25 C 7.403724 5.641596 5.345206 5.237463 5.562320 26 C 3.317133 2.518117 1.524993 2.537911 2.998430 27 C 3.741882 3.586785 2.534302 3.622929 3.665010 28 C 4.408543 4.728596 3.809564 4.770506 4.656853 29 C 4.714802 5.088782 4.354173 5.125963 5.095357 30 C 4.378865 4.399513 3.851637 4.424459 4.636263 31 C 3.683399 3.113872 2.564737 3.127734 3.616362 32 H 3.131471 4.458968 5.220927 6.634595 7.640523 33 H 1.081070 2.860235 3.594273 4.874963 5.921373 34 H 4.394280 2.661276 1.923746 2.476278 3.072549 35 H 4.912053 2.737923 2.169051 1.093480 2.154570 36 H 8.130968 5.747369 5.877872 4.951786 5.672250 37 H 8.619772 6.563954 6.821763 6.313123 7.047510 38 H 10.096169 8.353178 8.558798 8.276120 8.864132 39 H 8.632759 7.298034 6.942271 7.075436 7.214470 40 H 6.856747 5.154912 4.629073 4.613518 4.790567 41 H 4.029726 3.826517 2.725396 3.862852 3.818091 42 H 5.547665 6.136988 5.438046 6.176696 6.058997 43 H 5.024646 5.080451 4.701002 5.099553 5.348802 44 H 2.722204 1.091211 2.189401 2.814671 4.226144 45 H 3.300998 1.091336 2.177555 2.731169 4.177298 46 H 6.082136 4.225621 2.786890 2.169896 1.092406 47 H 6.849157 4.711692 3.515118 2.171809 1.093040 48 H 5.881390 4.241642 2.830940 2.174930 1.092708 16 17 18 19 20 16 C 0.000000 17 C 2.433321 0.000000 18 C 2.229695 1.371871 0.000000 19 C 7.740755 6.611449 5.699879 0.000000 20 C 3.597256 2.535839 1.469538 4.230436 0.000000 21 C 4.722831 3.029005 2.502969 3.717952 1.403073 22 C 5.979349 4.406671 3.774514 2.452439 2.424829 23 C 6.327855 5.207200 4.270653 1.429236 2.801201 24 C 5.545034 4.944347 3.764555 2.452855 2.425106 25 C 4.161400 3.763886 2.486768 3.718974 1.402459 26 C 3.865336 6.248179 5.757878 10.295889 6.765829 27 C 4.872881 7.237980 6.553768 10.527728 7.370428 28 C 6.127708 8.531068 7.906743 11.862535 8.750321 29 C 6.579259 8.992338 8.555217 12.914396 9.549922 30 C 5.874876 8.222852 7.968382 12.735884 9.099138 31 C 4.533495 6.861066 6.616157 11.495571 7.771082 32 H 6.766652 7.938111 7.054421 8.902605 7.150104 33 H 5.732908 7.627684 7.224647 11.299230 8.088717 34 H 2.431061 4.181524 3.166408 7.104314 3.778836 35 H 2.119283 4.263773 4.332874 9.803785 5.702936 36 H 3.492117 1.080562 2.215685 6.607513 2.940388 37 H 4.829218 2.742009 2.729825 4.583341 2.163138 38 H 6.866914 5.070020 4.648529 2.674750 3.408171 39 H 6.187050 5.883375 4.634019 2.675892 3.408471 40 H 3.783201 4.034594 2.687245 4.593216 2.152228 41 H 4.889329 7.133894 6.273800 9.762190 6.903709 42 H 7.643478 10.059035 9.631591 13.931794 10.620130 43 H 6.520704 8.784624 8.671305 13.631089 9.876851 44 H 3.383726 5.143328 5.012084 9.889193 6.133642 45 H 2.554145 3.924891 3.538968 8.136075 4.485795 46 H 2.767143 4.797977 4.189082 8.574512 5.085190 47 H 2.690779 4.482565 4.395142 9.433941 5.581217 48 H 3.436310 5.707172 5.403770 10.242324 6.526814 21 22 23 24 25 21 C 0.000000 22 C 1.385203 0.000000 23 C 2.411816 1.402741 0.000000 24 C 2.790074 2.427806 1.401745 0.000000 25 C 2.415414 2.790016 2.411793 1.386223 0.000000 26 C 8.038711 9.080451 9.035665 7.927231 6.716375 27 C 8.702540 9.610728 9.366153 8.144280 7.059324 28 C 10.085835 10.994173 10.725086 9.481184 8.420635 29 C 10.849306 11.857320 11.714449 10.524975 9.383033 30 C 10.333157 11.441167 11.461187 10.366245 9.135299 31 C 8.979326 10.111178 10.192693 9.150223 7.887615 32 H 7.922804 8.373468 8.107641 7.346590 6.837476 33 H 9.103551 10.068839 10.130475 9.229336 8.171965 34 H 5.108966 6.003738 5.850935 4.734184 3.541326 35 H 6.804335 8.074433 8.403728 7.546531 6.171365 36 H 2.932347 4.252801 5.275533 5.288163 4.291227 37 H 1.085076 2.133079 3.389864 3.874911 3.403885 38 H 2.147336 1.084662 2.159171 3.410175 3.874649 39 H 3.874844 3.410468 2.158383 1.084778 2.148391 40 H 3.397309 3.874184 3.395171 2.143039 1.084191 41 H 8.253289 9.046860 8.671149 7.397532 6.413875 42 H 11.926510 12.923485 12.751661 11.541542 10.421502 43 H 11.064673 12.224882 12.327787 11.278524 10.014889 44 H 7.098100 8.256956 8.570628 7.793885 6.557344 45 H 5.425996 6.527677 6.827932 6.109315 4.918581 46 H 6.442098 7.429286 7.308231 6.150778 4.920430 47 H 6.779024 7.935147 8.090049 7.124708 5.812739 48 H 7.832579 8.935469 8.935619 7.822563 6.540383 26 27 28 29 30 26 C 0.000000 27 C 1.395910 0.000000 28 C 2.410304 1.386701 0.000000 29 C 2.829280 2.430473 1.386428 0.000000 30 C 2.445868 2.787276 2.383030 1.391386 0.000000 31 C 1.396727 2.380961 2.724299 2.396730 1.385629 32 H 5.638289 5.629429 6.454819 7.218833 7.226498 33 H 3.163244 3.683951 4.097673 4.094863 3.621596 34 H 3.196219 3.611385 4.996522 5.879398 5.636228 35 H 2.765112 4.043005 5.001110 5.058355 4.105295 36 H 7.302315 8.314191 9.602142 10.032830 9.218689 37 H 8.341794 9.146908 10.517376 11.167273 10.526673 38 H 10.058668 10.634537 12.020279 12.854093 12.391838 39 H 8.150267 8.182500 9.464999 10.601109 10.584255 40 H 5.897483 6.123911 7.462363 8.473581 8.317787 41 H 2.147497 1.082750 2.148322 3.405875 3.869937 42 H 3.913246 3.406977 2.148860 1.084163 2.164793 43 H 3.413056 3.871190 3.380956 2.164690 1.084449 44 H 2.742011 3.991972 4.931932 4.989354 4.054716 45 H 3.462761 4.491335 5.717433 6.141307 5.436162 46 H 3.324128 3.653952 4.733635 5.438518 5.221746 47 H 4.007963 4.727078 5.638552 5.958997 5.404776 48 H 2.666614 3.192119 3.927453 4.234300 3.845796 31 32 33 34 35 31 C 0.000000 32 H 6.485881 0.000000 33 H 3.118427 4.162490 0.000000 34 H 4.435591 5.020110 4.971539 0.000000 35 H 2.833861 7.123859 4.783826 3.479599 0.000000 36 H 7.858928 8.741179 8.550638 5.223977 5.207011 37 H 9.149349 8.377481 9.278913 5.637151 6.817706 38 H 11.045732 9.127310 10.908415 7.027136 8.943015 39 H 9.445613 7.402231 9.505438 5.022526 8.084627 40 H 7.129650 6.475910 7.585986 2.757342 5.630159 41 H 3.369531 5.288580 4.240784 3.171408 4.523046 42 H 3.390734 8.002101 4.862026 6.933427 6.065332 43 H 2.136356 8.015608 4.126207 6.557514 4.577485 44 H 2.809093 5.155181 2.682098 3.643059 2.561365 45 H 4.107627 4.597735 3.789301 2.556659 3.021119 46 H 4.247833 7.419811 6.259213 2.651605 3.062893 47 H 4.427759 8.597277 6.840042 3.881779 2.513497 48 H 3.064318 7.889437 5.745007 3.746690 2.475770 36 37 38 39 40 36 H 0.000000 37 H 2.312876 0.000000 38 H 4.712847 2.457189 0.000000 39 H 6.302133 4.959649 4.305822 0.000000 40 H 4.763123 4.300683 4.958828 2.472910 0.000000 41 H 8.210930 8.808431 10.092381 7.334093 5.433718 42 H 11.095614 12.250382 13.925602 11.576189 9.491756 43 H 9.731311 11.175099 13.144391 11.548666 9.238911 44 H 6.034503 7.109525 9.064466 8.308946 6.115151 45 H 4.830492 5.527204 7.346022 6.681116 4.607130 46 H 5.808966 6.878079 8.454570 6.377217 4.041234 47 H 5.372691 6.965356 8.864416 7.543108 5.155839 48 H 6.703282 8.112592 9.924792 8.087694 5.702724 41 42 43 44 45 41 H 0.000000 42 H 4.291289 0.000000 43 H 4.953930 2.522943 0.000000 44 H 4.477061 5.989579 4.533643 0.000000 45 H 4.567112 7.200578 6.087145 1.772236 0.000000 46 H 3.494833 6.393030 6.056472 4.767275 4.408128 47 H 4.896583 6.872468 5.984035 4.909721 4.823196 48 H 3.556774 5.130745 4.542090 4.415795 4.737550 46 47 48 46 H 0.000000 47 H 1.775401 0.000000 48 H 1.774650 1.771091 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2295883 0.0722156 0.0655257 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2349483671 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-53453.chk" B after Tr= 0.000017 0.000008 -0.000012 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40649283. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2025. Iteration 1 A*A^-1 deviation from orthogonality is 2.09D-15 for 1362 733. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2025. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2458 1406. Error on total polarization charges = 0.00935 SCF Done: E(RAPF) = -1794.20712089 A.U. after 3 cycles NFock= 3 Conv=0.95D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000113 0.000000236 0.000000065 2 9 0.000000163 0.000000863 0.000000437 3 9 -0.000000091 0.000000702 0.000000157 4 8 -0.000000079 0.000000152 -0.000000082 5 7 0.000000600 -0.000000185 0.000000566 6 7 0.000000183 -0.000000270 0.000000405 7 7 0.000000595 -0.000000117 0.000000577 8 7 0.000000015 -0.000000226 0.000000013 9 7 -0.000000342 -0.000001706 -0.000000775 10 6 0.000000413 -0.000000543 0.000000535 11 6 0.000000311 0.000000087 0.000000613 12 6 0.000000397 0.000000305 0.000000342 13 6 0.000000133 0.000000149 0.000000293 14 6 -0.000000042 0.000000348 -0.000000045 15 6 -0.000000315 0.000000617 -0.000000205 16 6 -0.000000221 0.000000246 0.000000033 17 6 0.000000014 -0.000000126 -0.000000225 18 6 -0.000000116 -0.000000178 -0.000000312 19 6 -0.000000634 -0.000001274 -0.000000975 20 6 -0.000000241 -0.000000513 -0.000000479 21 6 -0.000000190 -0.000000779 -0.000000414 22 6 -0.000000272 -0.000001047 -0.000000495 23 6 -0.000000156 -0.000001213 -0.000000532 24 6 -0.000000360 -0.000000898 -0.000000576 25 6 -0.000000368 -0.000000569 -0.000000485 26 6 0.000000141 0.000000503 0.000000258 27 6 0.000000116 0.000000446 0.000000058 28 6 0.000000032 0.000000803 0.000000010 29 6 0.000000137 0.000000937 0.000000462 30 6 0.000000244 0.000000980 0.000000453 31 6 0.000000119 0.000000881 0.000000134 32 1 0.000000529 -0.000000650 0.000000508 33 1 0.000000548 0.000000291 0.000000724 34 1 -0.000000106 -0.000000049 -0.000000139 35 1 0.000000039 0.000000615 0.000000170 36 1 -0.000000153 -0.000000177 -0.000000225 37 1 -0.000000111 -0.000000749 -0.000000273 38 1 -0.000000251 -0.000001219 -0.000000515 39 1 -0.000000422 -0.000000937 -0.000000725 40 1 -0.000000292 -0.000000458 -0.000000449 41 1 -0.000000054 0.000000287 0.000000038 42 1 0.000000156 0.000001129 0.000000442 43 1 0.000000309 0.000001171 0.000000587 44 1 0.000000343 0.000000251 0.000000565 45 1 0.000000246 -0.000000027 0.000000283 46 1 -0.000000293 0.000000439 -0.000000323 47 1 -0.000000320 0.000000690 -0.000000299 48 1 -0.000000239 0.000000783 -0.000000180 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001706 RMS 0.000000502 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 0.000000064 Search for a local minimum. Step number 149 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 149 DE= -9.09D-12 DEPred=-1.33D-11 R= 6.82D-01 Trust test= 6.82D-01 RLast= 7.51D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 -1 -1 0 ITU= -1 -1 -1 -1 0 -1 0 0 -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 ITU= 0 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 -1 -1 0 0 -1 -1 0 -1 -1 0 0 -1 0 -1 ITU= 0 0 -1 -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 0 -1 Eigenvalues --- 0.00222 0.00286 0.00302 0.00402 0.00504 Eigenvalues --- 0.00813 0.00948 0.01268 0.01473 0.01637 Eigenvalues --- 0.01795 0.01929 0.02049 0.02068 0.02079 Eigenvalues --- 0.02129 0.02143 0.02154 0.02175 0.02186 Eigenvalues --- 0.02195 0.02202 0.02213 0.02229 0.02234 Eigenvalues --- 0.02255 0.02268 0.02290 0.02305 0.02413 Eigenvalues --- 0.02476 0.02502 0.03123 0.04586 0.04694 Eigenvalues --- 0.04884 0.05088 0.05497 0.05563 0.05582 Eigenvalues --- 0.05801 0.06104 0.06284 0.06627 0.07318 Eigenvalues --- 0.07400 0.08459 0.08638 0.09900 0.12600 Eigenvalues --- 0.15078 0.15507 0.15784 0.15944 0.15959 Eigenvalues --- 0.15994 0.16001 0.16002 0.16011 0.16021 Eigenvalues --- 0.16026 0.16121 0.16191 0.16967 0.18637 Eigenvalues --- 0.19119 0.19349 0.20690 0.21998 0.22062 Eigenvalues --- 0.22355 0.22818 0.23015 0.23409 0.23760 Eigenvalues --- 0.23982 0.24477 0.24678 0.24852 0.24981 Eigenvalues --- 0.25087 0.25173 0.25808 0.26404 0.26583 Eigenvalues --- 0.27226 0.28521 0.29405 0.30088 0.31096 Eigenvalues --- 0.32188 0.33623 0.34445 0.34502 0.34532 Eigenvalues --- 0.34671 0.34741 0.34816 0.34997 0.35354 Eigenvalues --- 0.35415 0.35439 0.35466 0.35496 0.35577 Eigenvalues --- 0.35686 0.35982 0.36126 0.36543 0.37110 Eigenvalues --- 0.39627 0.40892 0.41299 0.42137 0.42340 Eigenvalues --- 0.42872 0.44216 0.45320 0.45568 0.46570 Eigenvalues --- 0.46785 0.46879 0.47225 0.47366 0.47549 Eigenvalues --- 0.47935 0.48504 0.49181 0.51298 0.51475 Eigenvalues --- 0.52637 0.53756 0.54057 0.56218 0.59269 Eigenvalues --- 0.65091 0.67583 1.26679 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 149 148 147 146 145 144 143 142 141 140 RFO step: Lambda=-5.92803705D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.21648125D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002864 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28399 0.00000 0.00000 -0.00000 -0.00000 3.28399 R2 3.24078 -0.00000 0.00000 -0.00000 -0.00000 3.24078 R3 2.56039 0.00000 0.00000 0.00000 0.00000 2.56039 R4 2.54003 -0.00000 0.00000 -0.00000 -0.00000 2.54003 R5 2.65203 -0.00000 0.00000 -0.00000 -0.00000 2.65202 R6 1.84701 -0.00000 0.00000 -0.00000 -0.00000 1.84701 R7 2.55187 -0.00000 0.00000 -0.00000 -0.00000 2.55187 R8 2.54375 0.00000 0.00000 0.00000 0.00000 2.54375 R9 2.73198 -0.00000 0.00000 -0.00000 -0.00000 2.73198 R10 2.49770 -0.00000 0.00000 0.00000 0.00000 2.49770 R11 2.56659 0.00000 0.00000 0.00000 0.00000 2.56659 R12 2.49785 0.00000 0.00000 -0.00000 -0.00000 2.49785 R13 2.46561 0.00000 0.00000 0.00000 0.00000 2.46561 R14 2.60519 -0.00000 0.00000 -0.00000 -0.00000 2.60519 R15 2.19787 0.00000 0.00000 0.00000 0.00000 2.19787 R16 2.04441 0.00000 0.00000 0.00000 0.00000 2.04441 R17 2.04293 -0.00000 0.00000 -0.00000 -0.00000 2.04293 R18 2.93706 0.00000 0.00000 0.00000 0.00000 2.93706 R19 2.06209 -0.00000 0.00000 -0.00000 -0.00000 2.06209 R20 2.06233 -0.00000 0.00000 -0.00000 -0.00000 2.06233 R21 2.95973 0.00000 0.00000 -0.00000 -0.00000 2.95973 R22 2.88182 0.00000 0.00000 0.00000 0.00000 2.88182 R23 2.89967 0.00000 0.00000 0.00000 0.00000 2.89967 R24 2.84265 0.00000 0.00000 0.00000 0.00000 2.84265 R25 2.06638 -0.00000 0.00000 -0.00000 -0.00000 2.06638 R26 2.06435 0.00000 0.00000 0.00000 0.00000 2.06435 R27 2.06555 -0.00000 0.00000 -0.00000 -0.00000 2.06555 R28 2.06492 0.00000 0.00000 0.00000 0.00000 2.06492 R29 2.59246 -0.00000 0.00000 0.00000 0.00000 2.59246 R30 2.04197 -0.00000 0.00000 -0.00000 -0.00000 2.04197 R31 2.77702 -0.00000 0.00000 -0.00000 -0.00000 2.77702 R32 2.70086 -0.00000 0.00000 -0.00000 -0.00000 2.70086 R33 2.65142 -0.00000 0.00000 0.00000 0.00000 2.65142 R34 2.65026 -0.00000 0.00000 -0.00000 -0.00000 2.65026 R35 2.61765 -0.00000 0.00000 -0.00000 -0.00000 2.61765 R36 2.05050 -0.00000 0.00000 -0.00000 -0.00000 2.05050 R37 2.65080 0.00000 0.00000 0.00000 0.00000 2.65080 R38 2.04971 -0.00000 0.00000 -0.00000 -0.00000 2.04971 R39 2.64891 -0.00000 0.00000 -0.00000 -0.00000 2.64891 R40 2.61958 -0.00000 0.00000 0.00000 0.00000 2.61958 R41 2.04993 -0.00000 0.00000 -0.00000 -0.00000 2.04993 R42 2.04882 -0.00000 0.00000 -0.00000 -0.00000 2.04882 R43 2.63789 0.00000 0.00000 0.00000 0.00000 2.63789 R44 2.63943 0.00000 0.00000 0.00000 0.00000 2.63943 R45 2.62049 0.00000 0.00000 0.00000 0.00000 2.62049 R46 2.04610 0.00000 0.00000 0.00000 0.00000 2.04610 R47 2.61997 -0.00000 0.00000 -0.00000 -0.00000 2.61997 R48 2.62934 -0.00000 0.00000 -0.00000 -0.00000 2.62934 R49 2.04877 -0.00000 0.00000 -0.00000 -0.00000 2.04877 R50 2.61846 -0.00000 0.00000 -0.00000 -0.00000 2.61846 R51 2.04931 -0.00000 0.00000 -0.00000 -0.00000 2.04931 A1 1.56409 -0.00000 0.00000 -0.00000 -0.00000 1.56409 A2 1.85758 -0.00000 0.00000 -0.00000 -0.00000 1.85758 A3 1.91338 0.00000 0.00000 0.00000 0.00000 1.91338 A4 2.11061 -0.00000 0.00000 -0.00000 -0.00000 2.11061 A5 2.25878 -0.00000 0.00000 -0.00000 -0.00000 2.25878 A6 1.78734 -0.00000 0.00000 -0.00000 -0.00000 1.78733 A7 1.78476 -0.00000 0.00000 0.00000 0.00000 1.78476 A8 1.96107 -0.00000 0.00000 -0.00000 -0.00000 1.96107 A9 2.01072 0.00000 0.00000 0.00000 0.00000 2.01072 A10 2.12132 -0.00000 0.00000 -0.00000 -0.00000 2.12132 A11 2.15113 -0.00000 0.00000 0.00000 0.00000 2.15113 A12 1.92858 -0.00000 0.00000 -0.00000 -0.00000 1.92858 A13 2.14607 0.00000 0.00000 0.00000 0.00000 2.14607 A14 2.20848 0.00000 0.00000 0.00000 0.00000 2.20848 A15 1.96939 -0.00000 0.00000 -0.00000 -0.00000 1.96939 A16 1.89858 0.00000 0.00000 0.00000 0.00000 1.89858 A17 1.85784 0.00000 0.00000 -0.00000 -0.00000 1.85784 A18 1.92835 0.00000 0.00000 0.00000 0.00000 1.92835 A19 1.91199 0.00000 0.00000 -0.00000 -0.00000 1.91199 A20 1.89515 -0.00000 0.00000 -0.00000 -0.00000 1.89515 A21 1.91794 -0.00000 0.00000 -0.00000 -0.00000 1.91794 A22 1.92584 -0.00000 0.00000 0.00000 0.00000 1.92584 A23 1.87165 -0.00000 0.00000 -0.00000 -0.00000 1.87165 A24 1.90699 0.00000 0.00000 0.00000 0.00000 1.90700 A25 1.91502 0.00000 0.00000 0.00000 0.00000 1.91502 A26 1.92623 -0.00000 0.00000 0.00000 0.00000 1.92623 A27 1.94689 -0.00000 0.00000 -0.00000 -0.00000 1.94689 A28 1.92833 0.00000 0.00000 0.00000 0.00000 1.92833 A29 1.88421 0.00000 0.00000 -0.00000 -0.00000 1.88421 A30 1.91082 -0.00000 0.00000 -0.00000 -0.00000 1.91082 A31 1.90224 0.00000 0.00000 0.00000 0.00000 1.90224 A32 1.89015 -0.00000 0.00000 -0.00000 -0.00000 1.89015 A33 1.92431 -0.00000 0.00000 -0.00000 -0.00000 1.92431 A34 1.92629 0.00000 0.00000 0.00000 0.00000 1.92629 A35 1.93095 0.00000 0.00000 0.00000 0.00000 1.93096 A36 1.89643 0.00000 0.00000 -0.00000 -0.00000 1.89643 A37 1.89567 0.00000 0.00000 -0.00000 -0.00000 1.89567 A38 1.88930 -0.00000 0.00000 -0.00000 -0.00000 1.88930 A39 1.98177 0.00000 0.00000 0.00000 0.00000 1.98177 A40 2.14274 -0.00000 0.00000 -0.00000 -0.00000 2.14274 A41 2.15838 -0.00000 0.00000 0.00000 0.00000 2.15838 A42 1.92822 0.00000 0.00000 0.00000 0.00000 1.92822 A43 2.10590 -0.00000 0.00000 -0.00000 -0.00000 2.10590 A44 2.24879 0.00000 0.00000 0.00000 0.00000 2.24880 A45 1.98955 0.00000 0.00000 -0.00000 -0.00000 1.98955 A46 2.08861 -0.00000 0.00000 -0.00000 -0.00000 2.08860 A47 2.20493 -0.00000 0.00000 0.00000 0.00000 2.20493 A48 2.11548 -0.00000 0.00000 -0.00000 -0.00000 2.11548 A49 2.09345 0.00000 0.00000 0.00000 0.00000 2.09345 A50 2.07426 -0.00000 0.00000 -0.00000 -0.00000 2.07426 A51 2.10897 0.00000 0.00000 0.00000 0.00000 2.10897 A52 2.09847 0.00000 0.00000 0.00000 0.00000 2.09847 A53 2.07560 -0.00000 0.00000 -0.00000 -0.00000 2.07559 A54 2.09063 -0.00000 0.00000 0.00000 0.00000 2.09063 A55 2.09951 -0.00000 0.00000 -0.00000 -0.00000 2.09951 A56 2.09301 0.00000 0.00000 0.00000 0.00000 2.09301 A57 2.09417 0.00000 0.00000 0.00000 0.00000 2.09417 A58 2.09597 0.00000 0.00000 0.00000 0.00000 2.09597 A59 2.09304 -0.00000 0.00000 -0.00000 -0.00000 2.09304 A60 2.09057 0.00000 0.00000 0.00000 0.00000 2.09057 A61 2.09303 0.00000 0.00000 0.00000 0.00000 2.09303 A62 2.09958 -0.00000 0.00000 -0.00000 -0.00000 2.09958 A63 2.10886 0.00000 0.00000 0.00000 0.00000 2.10886 A64 2.08274 0.00000 0.00000 0.00000 0.00000 2.08274 A65 2.09156 -0.00000 0.00000 -0.00000 -0.00000 2.09156 A66 2.09976 -0.00000 0.00000 -0.00000 -0.00000 2.09976 A67 2.14152 0.00000 0.00000 0.00000 0.00000 2.14152 A68 2.04182 -0.00000 0.00000 -0.00000 -0.00000 2.04182 A69 2.09510 0.00000 0.00000 0.00000 0.00000 2.09510 A70 2.08655 -0.00000 0.00000 -0.00000 -0.00000 2.08655 A71 2.10154 0.00000 0.00000 0.00000 0.00000 2.10154 A72 2.07013 -0.00000 0.00000 -0.00000 -0.00000 2.07013 A73 2.07623 0.00000 0.00000 0.00000 0.00000 2.07623 A74 2.13682 0.00000 0.00000 -0.00000 -0.00000 2.13682 A75 2.06226 0.00000 0.00000 0.00000 0.00000 2.06226 A76 2.10090 -0.00000 0.00000 -0.00000 -0.00000 2.10090 A77 2.12003 -0.00000 0.00000 -0.00000 -0.00000 2.12003 A78 2.08259 0.00000 0.00000 0.00000 0.00000 2.08259 A79 2.11945 -0.00000 0.00000 -0.00000 -0.00000 2.11945 A80 2.08114 -0.00000 0.00000 0.00000 0.00000 2.08114 A81 2.08334 0.00000 0.00000 0.00000 0.00000 2.08334 A82 2.05206 -0.00000 0.00000 -0.00000 -0.00000 2.05206 A83 2.14778 -0.00000 0.00000 -0.00000 -0.00000 2.14778 A84 3.14103 0.00000 0.00000 -0.00000 -0.00000 3.14103 A85 3.14245 -0.00000 0.00000 -0.00000 -0.00000 3.14245 D1 0.00082 -0.00000 0.00000 -0.00000 -0.00000 0.00082 D2 3.11686 -0.00000 0.00000 -0.00000 -0.00000 3.11686 D3 0.00676 0.00000 0.00000 0.00000 0.00000 0.00676 D4 -3.11186 0.00000 0.00000 -0.00000 -0.00000 -3.11186 D5 1.27052 0.00000 0.00000 -0.00000 -0.00000 1.27052 D6 -0.83348 -0.00000 0.00000 -0.00000 -0.00000 -0.83348 D7 -2.93207 0.00000 0.00000 -0.00000 -0.00000 -2.93207 D8 0.00187 -0.00000 0.00000 -0.00000 -0.00000 0.00186 D9 3.11518 -0.00000 0.00000 -0.00000 -0.00000 3.11518 D10 -0.00285 0.00000 0.00000 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0.00000 0.00000 0.01275 D103 0.00008 0.00000 0.00000 0.00000 0.00000 0.00008 D104 3.14111 0.00000 0.00000 0.00000 0.00000 3.14111 D105 -0.01083 0.00000 0.00000 -0.00000 -0.00000 -0.01083 D106 3.12856 -0.00000 0.00000 -0.00000 -0.00000 3.12856 D107 -3.13885 -0.00000 0.00000 -0.00000 -0.00000 -3.13886 D108 0.00054 -0.00000 0.00000 -0.00000 -0.00000 0.00053 D109 3.14109 0.00000 0.00000 -0.00000 -0.00000 3.14109 D110 -0.00063 0.00000 0.00000 -0.00000 -0.00000 -0.00063 D111 0.00006 0.00000 0.00000 0.00000 0.00000 0.00006 D112 3.14153 -0.00000 0.00000 0.00000 0.00000 3.14153 D113 -3.14116 -0.00000 0.00000 -0.00000 -0.00000 -3.14116 D114 0.00016 -0.00000 0.00000 -0.00000 -0.00000 0.00016 D115 0.00055 -0.00000 0.00000 -0.00000 -0.00000 0.00055 D116 -3.14131 -0.00000 0.00000 -0.00000 -0.00000 -3.14131 D117 0.00006 0.00000 0.00000 0.00000 0.00000 0.00006 D118 -3.14080 0.00000 0.00000 0.00000 0.00000 -3.14080 D119 -3.14126 -0.00000 0.00000 0.00000 0.00000 -3.14126 D120 0.00106 -0.00000 0.00000 0.00000 0.00000 0.00106 D121 3.13882 0.00000 0.00000 0.00000 0.00000 3.13882 D122 -0.00061 0.00000 0.00000 0.00000 0.00000 -0.00061 D123 -0.00349 0.00000 0.00000 0.00000 0.00000 -0.00349 D124 3.14026 0.00000 0.00000 0.00000 0.00000 3.14026 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000185 0.000006 NO RMS Displacement 0.000029 0.000004 NO Predicted change in Energy=-1.678033D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965009 7.977800 6.696178 2 9 0 -2.000553 10.814043 2.790450 3 9 0 2.384583 9.355865 -0.047437 4 8 0 1.084284 8.430104 4.473321 5 7 0 1.112242 11.209727 5.093613 6 7 0 2.117119 10.937269 5.953583 7 7 0 2.694613 12.634658 4.573011 8 7 0 -0.488046 7.380434 6.491702 9 7 0 3.764728 4.202482 11.976117 10 6 0 3.038867 11.816486 5.600991 11 6 0 1.474429 12.219238 4.280173 12 6 0 -0.110562 10.438700 5.111384 13 6 0 -0.053999 9.196426 4.179093 14 6 0 -1.351655 8.342121 4.377334 15 6 0 -1.365915 7.116383 3.454370 16 6 0 -1.473554 7.894174 5.808174 17 6 0 -2.183215 7.277913 8.052645 18 6 0 -0.863217 7.031635 7.771604 19 6 0 2.980871 4.684916 11.265101 20 6 0 0.124509 6.436285 8.682370 21 6 0 -0.109860 6.366532 10.063970 22 6 0 0.820444 5.791075 10.913777 23 6 0 2.016714 5.277029 10.391879 24 6 0 2.266445 5.348630 9.014418 25 6 0 1.326460 5.923471 8.173229 26 6 0 0.067772 9.647529 2.727445 27 6 0 1.184451 9.289978 1.969982 28 6 0 1.297006 9.716443 0.655296 29 6 0 0.330562 10.498858 0.042113 30 6 0 -0.788111 10.862858 0.785098 31 6 0 -0.898400 10.436323 2.098823 32 1 0 3.991830 11.872372 6.110060 33 1 0 0.826390 12.616667 3.511534 34 1 0 0.907644 7.989444 5.327672 35 1 0 -2.211413 8.975237 4.141372 36 1 0 -2.733410 7.070013 8.959109 37 1 0 -1.019867 6.780895 10.485372 38 1 0 0.631539 5.744463 11.980845 39 1 0 3.191796 4.951591 8.610899 40 1 0 1.515290 5.972416 7.106731 41 1 0 1.959300 8.679492 2.416373 42 1 0 0.452549 10.813417 -0.988217 43 1 0 -1.576567 11.472917 0.358255 44 1 0 -0.940304 11.089427 4.830625 45 1 0 -0.256488 10.114574 6.143209 46 1 0 -0.483934 6.497379 3.634075 47 1 0 -2.259261 6.513448 3.636413 48 1 0 -1.368457 7.423875 2.405822 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.922313 0.000000 3 F 8.717427 5.423034 0.000000 4 O 4.641384 4.246343 4.794274 0.000000 5 N 5.444038 3.892379 5.611242 2.848130 0.000000 6 N 5.927726 5.193825 6.211651 3.089304 1.350393 7 N 7.630563 5.341979 5.674076 4.503484 2.192111 8 N 2.556170 5.270352 7.410442 2.765481 4.379390 9 N 9.349874 12.701483 13.154010 9.019396 10.173791 10 C 7.209818 5.856602 6.195763 4.069351 2.082660 11 C 6.598144 4.033528 5.268348 3.814061 1.346097 12 C 4.088456 3.016568 5.831956 2.422651 1.445700 13 C 4.036675 2.886882 4.882178 1.403391 2.499969 14 C 2.848277 3.008267 5.879264 2.439416 3.847987 15 C 3.715974 3.810018 5.598586 2.961013 5.058047 16 C 1.737810 4.232023 7.163095 2.934550 4.264954 17 C 1.714948 6.342577 9.528588 4.981531 5.922421 18 C 2.543481 6.357046 8.779957 4.077639 5.341398 19 C 8.189727 11.584494 12.253442 7.984469 9.173451 20 C 3.983259 7.641687 9.478471 4.755268 6.053143 21 C 4.700009 8.732650 10.835078 6.077801 7.046597 22 C 6.074501 9.958749 11.631959 6.965167 7.957465 23 C 6.765348 10.226371 11.213899 6.770571 8.005410 24 C 6.297212 9.317499 9.909042 5.613782 7.145443 25 C 4.981833 7.997563 8.971081 4.475620 6.121636 26 C 5.266555 2.375434 3.626658 2.358708 3.021610 27 C 6.424699 3.624940 2.348326 2.648797 3.667113 28 C 7.594729 4.078909 1.344125 4.034505 4.686437 29 C 7.841754 3.617567 2.352329 4.948075 5.160814 30 C 6.928442 2.343892 3.609727 4.798661 4.721754 31 C 5.608109 1.354903 4.068389 3.687030 3.689119 32 H 7.994300 6.931704 6.843304 4.793949 3.124786 33 H 6.784966 3.429434 5.072186 4.303354 2.136391 34 H 4.107357 4.782620 5.739359 0.977393 3.235253 35 H 2.844261 2.291432 6.230102 3.356929 4.116599 36 H 2.449198 7.253082 10.608338 6.045405 6.846045 37 H 4.424268 8.742989 11.364893 6.579673 7.295992 38 H 6.771311 10.820901 12.680495 7.986273 8.805348 39 H 7.122524 9.757379 9.747615 5.801828 7.473962 40 H 4.925769 7.377857 7.961502 3.627788 5.625346 41 H 6.561854 4.514052 2.590116 2.249196 3.779842 42 H 8.875267 4.505112 2.596590 5.992301 6.130327 43 H 7.369728 2.555279 4.509679 5.768241 5.451842 44 H 4.154750 2.315659 6.152689 3.361341 2.072819 45 H 3.493947 3.843437 6.773107 2.724634 2.043143 46 H 4.209971 4.652464 5.472921 2.626608 5.185002 47 H 3.464761 4.390637 6.573840 3.943764 5.962005 48 H 4.611179 3.469974 4.882250 3.361992 5.264101 6 7 8 9 10 6 N 0.000000 7 N 2.262876 0.000000 8 N 4.441569 6.435647 0.000000 9 N 9.183838 11.271766 7.633104 0.000000 10 C 1.321727 1.358182 5.736814 9.957015 0.000000 11 C 2.203814 1.321808 5.670643 11.346427 2.086681 12 C 2.433194 3.602927 3.376501 10.051509 3.472306 13 C 3.300470 4.419443 2.972268 10.015774 4.295617 14 C 4.609962 5.902241 2.478147 10.052635 5.731076 15 C 5.742540 6.941945 3.172658 10.365061 6.789776 16 C 4.708982 6.432063 1.304747 8.894476 5.982424 17 C 6.024104 8.037150 2.306654 7.760794 7.340258 18 C 5.238472 7.367701 1.378609 6.862937 6.544663 19 C 8.249255 10.395403 6.487260 1.163064 9.107403 20 C 5.628111 7.868424 2.462858 5.393499 6.850908 21 C 6.538070 8.792332 3.732576 4.832375 7.715871 22 C 7.264173 9.515905 4.877803 3.510128 8.333827 23 C 7.193530 9.404971 5.090139 2.592299 8.170795 24 C 6.373688 8.543748 4.252005 3.511433 7.353997 25 C 5.539868 7.737793 2.871011 4.834140 6.654049 26 C 4.033760 4.385128 4.429253 11.351385 4.667874 27 C 4.410501 4.499248 5.185513 11.517950 4.796491 28 C 5.498622 5.081119 6.535057 12.831772 5.648376 29 C 6.191080 5.538900 7.210539 13.923300 6.322356 30 C 5.929514 5.442144 6.691983 13.795936 6.224789 31 C 4.919703 4.885082 5.366957 12.576425 5.447211 32 H 2.100819 2.150900 6.355505 9.658644 1.081856 33 H 3.232641 2.148794 6.166626 12.291522 3.146614 34 H 3.247194 5.033963 1.916718 8.167364 4.388971 35 H 5.086243 6.135696 3.322264 10.948820 6.145618 36 H 6.893221 8.925613 3.350540 7.716920 8.192994 37 H 6.903132 9.111526 4.073289 5.635857 8.104793 38 H 8.093211 10.325070 5.836143 3.492077 9.130565 39 H 6.636610 8.693747 4.891984 3.494869 7.497313 40 H 5.132418 7.224680 2.524704 5.648323 6.224282 41 H 4.199324 4.564549 4.928017 10.709430 4.598694 42 H 7.139658 6.266660 8.283675 14.924776 7.149325 43 H 6.725915 6.112020 7.453353 14.709295 6.993322 44 H 3.260678 3.958121 4.089052 10.982959 4.117752 45 H 2.519285 4.186328 2.765970 9.227450 3.748315 46 H 5.644309 6.975024 2.990958 9.638845 6.676210 47 H 6.640194 7.930151 3.470092 10.544177 7.749319 48 H 6.089318 6.953956 4.179883 11.327732 6.994901 11 12 13 14 15 11 C 0.000000 12 C 2.524565 0.000000 13 C 3.388762 1.554224 0.000000 14 C 4.798774 2.544560 1.566221 0.000000 15 C 5.898189 3.919107 2.563772 1.534438 0.000000 16 C 5.452667 2.969491 2.522875 1.504267 2.481318 17 C 7.212947 4.789309 4.818574 3.915603 4.673137 18 C 6.675771 4.387636 4.271684 3.671105 4.347228 19 C 10.383863 8.973919 8.931722 8.921169 9.263590 20 C 7.392170 5.369034 5.284860 4.934025 5.478675 21 C 8.379526 6.411760 6.530176 6.146775 6.769547 22 C 9.260329 7.492326 7.597172 7.345130 7.885389 23 C 9.265058 7.684515 7.632052 7.544232 7.934383 24 C 8.381267 6.840515 6.600785 6.599559 6.872636 25 C 7.403679 5.641562 5.345186 5.237460 5.562334 26 C 3.317128 2.518119 1.524994 2.537912 2.998429 27 C 3.741876 3.586786 2.534301 3.622928 3.665009 28 C 4.408537 4.728597 3.809564 4.770507 4.656852 29 C 4.714795 5.088784 4.354173 5.125964 5.095357 30 C 4.378859 4.399515 3.851639 4.424461 4.636264 31 C 3.683394 3.113876 2.564738 3.127737 3.616362 32 H 3.131471 4.458967 5.220924 6.634594 7.640520 33 H 1.081069 2.860235 3.594269 4.874960 5.921368 34 H 4.394276 2.661274 1.923745 2.476278 3.072550 35 H 4.912051 2.737923 2.169051 1.093480 2.154571 36 H 8.130983 5.747380 5.877876 4.951784 5.672244 37 H 8.619837 6.564001 6.821791 6.313132 7.047502 38 H 10.096214 8.353207 8.558816 8.276126 8.864128 39 H 8.632684 7.297982 6.942241 7.075430 7.214489 40 H 6.856668 5.154852 4.629035 4.613511 4.790589 41 H 4.029721 3.826516 2.725395 3.862850 3.818089 42 H 5.547657 6.136990 5.438046 6.176698 6.058998 43 H 5.024641 5.080454 4.701004 5.099556 5.348803 44 H 2.722206 1.091211 2.189402 2.814671 4.226145 45 H 3.300998 1.091336 2.177555 2.731171 4.177300 46 H 6.082130 4.225620 2.786888 2.169895 1.092406 47 H 6.849154 4.711693 3.515118 2.171810 1.093040 48 H 5.881386 4.241644 2.830942 2.174930 1.092708 16 17 18 19 20 16 C 0.000000 17 C 2.433320 0.000000 18 C 2.229695 1.371871 0.000000 19 C 7.740755 6.611451 5.699880 0.000000 20 C 3.597256 2.535839 1.469537 4.230437 0.000000 21 C 4.722833 3.029000 2.502969 3.717951 1.403073 22 C 5.979351 4.406668 3.774514 2.452439 2.424829 23 C 6.327856 5.207201 4.270654 1.429236 2.801202 24 C 5.545032 4.944351 3.764555 2.452854 2.425106 25 C 4.161398 3.763890 2.486768 3.718974 1.402459 26 C 3.865337 6.248182 5.757880 10.295885 6.765829 27 C 4.872881 7.237981 6.553768 10.527723 7.370427 28 C 6.127709 8.531069 7.906743 11.862530 8.750320 29 C 6.579261 8.992341 8.555219 12.914392 9.549921 30 C 5.874879 8.222858 7.968386 12.735881 9.099139 31 C 4.533499 6.861072 6.616161 11.495568 7.771084 32 H 6.766654 7.938127 7.054427 8.902584 7.150104 33 H 5.732909 7.627694 7.224649 11.299216 8.088715 34 H 2.431061 4.181526 3.166410 7.104312 3.778836 35 H 2.119283 4.263773 4.332874 9.803784 5.702935 36 H 3.492116 1.080562 2.215686 6.607517 2.940390 37 H 4.829224 2.742000 2.729826 4.583340 2.163138 38 H 6.866916 5.070015 4.648529 2.674750 3.408171 39 H 6.187047 5.883380 4.634019 2.675892 3.408471 40 H 3.783198 4.034602 2.687247 4.593215 2.152228 41 H 4.889327 7.133892 6.273797 9.762184 6.903706 42 H 7.643480 10.059037 9.631593 13.931789 10.620130 43 H 6.520708 8.784630 8.671309 13.631086 9.876853 44 H 3.383726 5.143334 5.012083 9.889179 6.133637 45 H 2.554149 3.924904 3.538970 8.136060 4.485790 46 H 2.767144 4.797973 4.189084 8.574523 5.085196 47 H 2.690778 4.482555 4.395140 9.433949 5.581218 48 H 3.436310 5.707167 5.403770 10.242333 6.526817 21 22 23 24 25 21 C 0.000000 22 C 1.385203 0.000000 23 C 2.411816 1.402741 0.000000 24 C 2.790073 2.427805 1.401745 0.000000 25 C 2.415414 2.790015 2.411793 1.386223 0.000000 26 C 8.038725 9.080462 9.035662 7.927215 6.716358 27 C 8.702553 9.610738 9.366150 8.144263 7.059306 28 C 10.085848 10.994183 10.725083 9.481167 8.420618 29 C 10.849319 11.857330 11.714446 10.524958 9.383018 30 C 10.333172 11.441179 11.461185 10.366230 9.135285 31 C 8.979341 10.111190 10.192692 9.150209 7.887600 32 H 7.922849 8.373503 8.107626 7.346527 6.837417 33 H 9.103581 10.068861 10.130464 9.229294 8.171924 34 H 5.108980 6.003749 5.850934 4.734167 3.541306 35 H 6.804339 8.074436 8.403727 7.546527 6.171360 36 H 2.932340 4.252797 5.275537 5.288172 4.291236 37 H 1.085076 2.133078 3.389864 3.874911 3.403885 38 H 2.147335 1.084662 2.159171 3.410174 3.874649 39 H 3.874843 3.410468 2.158383 1.084778 2.148391 40 H 3.397309 3.874183 3.395171 2.143038 1.084191 41 H 8.253300 9.046868 8.671144 7.397512 6.413854 42 H 11.926522 12.923495 12.751658 11.541526 10.421487 43 H 11.064688 12.224894 12.327786 11.278511 10.014876 44 H 7.098118 8.256967 8.570617 7.793851 6.557310 45 H 5.426020 6.527691 6.827920 6.109277 4.918542 46 H 6.442096 7.429288 7.308242 6.150797 4.920448 47 H 6.779012 7.935139 8.090056 7.124729 5.812759 48 H 7.832578 8.935470 8.935627 7.822576 6.540396 26 27 28 29 30 26 C 0.000000 27 C 1.395911 0.000000 28 C 2.410304 1.386701 0.000000 29 C 2.829280 2.430472 1.386428 0.000000 30 C 2.445868 2.787276 2.383030 1.391386 0.000000 31 C 1.396728 2.380961 2.724299 2.396730 1.385629 32 H 5.638284 5.629421 6.454809 7.218823 7.226491 33 H 3.163238 3.683945 4.097667 4.094856 3.621590 34 H 3.196218 3.611383 4.996521 5.879397 5.636228 35 H 2.765113 4.043005 5.001112 5.058358 4.105298 36 H 7.302318 8.314191 9.602143 10.032832 9.218694 37 H 8.341821 9.146933 10.517401 11.167299 10.526701 38 H 10.058686 10.634555 12.020296 12.854111 12.391857 39 H 8.150239 8.182469 9.464969 10.601081 10.584228 40 H 5.897450 6.123876 7.462332 8.473552 8.317759 41 H 2.147496 1.082750 2.148322 3.405875 3.869937 42 H 3.913246 3.406977 2.148860 1.084163 2.164793 43 H 3.413056 3.871190 3.380956 2.164689 1.084449 44 H 2.742015 3.991976 4.931938 4.989360 4.054723 45 H 3.462762 4.491334 5.717433 6.141309 5.436166 46 H 3.324125 3.653946 4.733629 5.438514 5.221743 47 H 4.007963 4.727078 5.638552 5.958999 5.404780 48 H 2.666615 3.192121 3.927455 4.234301 3.845797 31 32 33 34 35 31 C 0.000000 32 H 6.485877 0.000000 33 H 3.118422 4.162490 0.000000 34 H 4.435592 5.020106 4.971534 0.000000 35 H 2.833864 7.123857 4.783822 3.479599 0.000000 36 H 7.858934 8.741200 8.550651 5.223979 5.207010 37 H 9.149378 8.377565 9.278972 5.637176 6.817716 38 H 11.045751 9.127373 10.908455 7.027153 8.943020 39 H 9.445587 7.402125 9.505370 5.022498 8.084619 40 H 7.129622 6.475807 7.585915 2.757297 5.630151 41 H 3.369531 5.288571 4.240779 3.171405 4.523044 42 H 3.390734 8.002089 4.862019 6.933425 6.065335 43 H 2.136356 8.015602 4.126201 6.557514 4.577490 44 H 2.809100 5.155181 2.682102 3.643056 2.561364 45 H 4.107631 4.597734 3.789302 2.556654 3.021120 46 H 4.247830 7.419805 6.259206 2.651606 3.062893 47 H 4.427762 8.597275 6.840038 3.881779 2.513499 48 H 3.064318 7.889435 5.745002 3.746693 2.475770 36 37 38 39 40 36 H 0.000000 37 H 2.312854 0.000000 38 H 4.712838 2.457188 0.000000 39 H 6.302144 4.959648 4.305822 0.000000 40 H 4.763137 4.300683 4.958827 2.472909 0.000000 41 H 8.210928 8.808453 10.092397 7.334060 5.433679 42 H 11.095617 12.250408 13.925620 11.576161 9.491728 43 H 9.731318 11.175128 13.144410 11.548641 9.238887 44 H 6.034510 7.109567 9.064490 8.308896 6.115096 45 H 4.830506 5.527255 7.346051 6.681059 4.607065 46 H 5.808962 6.878072 8.454568 6.377243 4.041265 47 H 5.372679 6.965333 8.864401 7.543138 5.155876 48 H 6.703275 8.112587 9.924791 8.087711 5.702743 41 42 43 44 45 41 H 0.000000 42 H 4.291290 0.000000 43 H 4.953930 2.522942 0.000000 44 H 4.477063 5.989586 4.533651 0.000000 45 H 4.567109 7.200580 6.087150 1.772235 0.000000 46 H 3.494826 6.393026 6.056470 4.767275 4.408127 47 H 4.896581 6.872471 5.984039 4.909722 4.823198 48 H 3.556775 5.130746 4.542090 4.415796 4.737552 46 47 48 46 H 0.000000 47 H 1.775401 0.000000 48 H 1.774650 1.771091 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2295883 0.0722158 0.0655256 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2351772867 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-53453.chk" B after Tr= -0.000019 -0.000009 0.000014 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40649283. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1124. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 3286 3024. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1848. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2210 1155. Error on total polarization charges = 0.00935 SCF Done: E(RAPF) = -1794.20712089 A.U. after 4 cycles NFock= 4 Conv=0.36D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000018 0.000000265 -0.000000109 2 9 0.000000344 0.000000753 0.000000511 3 9 0.000000043 0.000000689 0.000000026 4 8 0.000000011 -0.000000025 0.000000004 5 7 0.000000168 0.000000089 0.000000357 6 7 0.000000528 -0.000000398 0.000000317 7 7 0.000000546 -0.000000210 0.000000772 8 7 -0.000000360 0.000000126 -0.000000414 9 7 -0.000000534 -0.000001605 -0.000000945 10 6 0.000000527 -0.000000294 0.000000539 11 6 0.000000651 -0.000000010 0.000000672 12 6 0.000000101 -0.000000064 0.000000388 13 6 -0.000000033 0.000000454 -0.000000052 14 6 -0.000000073 0.000000544 0.000000073 15 6 -0.000000172 0.000000567 -0.000000207 16 6 0.000000187 0.000000105 -0.000000149 17 6 -0.000000259 -0.000000093 -0.000000059 18 6 -0.000000177 -0.000000298 -0.000000208 19 6 -0.000000253 -0.000001495 -0.000000628 20 6 -0.000000186 -0.000000592 -0.000000224 21 6 -0.000000189 -0.000000741 -0.000000288 22 6 -0.000000137 -0.000001083 -0.000000544 23 6 -0.000000460 -0.000001059 -0.000000664 24 6 -0.000000368 -0.000000924 -0.000000589 25 6 -0.000000172 -0.000000716 -0.000000516 26 6 0.000000027 0.000000554 0.000000173 27 6 -0.000000088 0.000000569 0.000000174 28 6 0.000000060 0.000000630 0.000000401 29 6 0.000000132 0.000001015 0.000000233 30 6 0.000000182 0.000001015 0.000000425 31 6 0.000000270 0.000000655 0.000000645 32 1 0.000000456 -0.000000610 0.000000494 33 1 0.000000510 0.000000265 0.000000700 34 1 -0.000000044 -0.000000070 -0.000000076 35 1 0.000000006 0.000000574 0.000000121 36 1 -0.000000065 -0.000000212 -0.000000124 37 1 -0.000000131 -0.000000658 -0.000000288 38 1 -0.000000210 -0.000001195 -0.000000510 39 1 -0.000000441 -0.000000990 -0.000000713 40 1 -0.000000358 -0.000000455 -0.000000536 41 1 -0.000000058 0.000000345 -0.000000077 42 1 0.000000157 0.000001145 0.000000370 43 1 0.000000255 0.000001198 0.000000573 44 1 0.000000350 0.000000339 0.000000399 45 1 0.000000240 -0.000000049 0.000000316 46 1 -0.000000387 0.000000450 -0.000000364 47 1 -0.000000349 0.000000703 -0.000000282 48 1 -0.000000232 0.000000797 -0.000000122 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001605 RMS 0.000000503 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000327 RMS 0.000000068 Search for a local minimum. Step number 150 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 150 DE= 2.09D-11 DEPred=-1.68D-11 R=-1.25D+00 Trust test=-1.25D+00 RLast= 8.45D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 -1 -1 ITU= 0 -1 -1 -1 -1 0 -1 0 0 -1 0 -1 -1 -1 0 -1 0 0 -1 0 ITU= -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 -1 -1 0 0 -1 -1 0 -1 -1 0 0 -1 0 ITU= -1 0 0 -1 -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 0 Eigenvalues --- 0.00222 0.00286 0.00302 0.00402 0.00504 Eigenvalues --- 0.00813 0.00948 0.01268 0.01473 0.01637 Eigenvalues --- 0.01795 0.01929 0.02049 0.02068 0.02079 Eigenvalues --- 0.02129 0.02143 0.02154 0.02175 0.02186 Eigenvalues --- 0.02195 0.02202 0.02213 0.02229 0.02234 Eigenvalues --- 0.02255 0.02268 0.02290 0.02305 0.02413 Eigenvalues --- 0.02476 0.02502 0.03123 0.04586 0.04694 Eigenvalues --- 0.04884 0.05088 0.05497 0.05563 0.05582 Eigenvalues --- 0.05801 0.06104 0.06284 0.06627 0.07318 Eigenvalues --- 0.07400 0.08459 0.08638 0.09900 0.12600 Eigenvalues --- 0.15078 0.15507 0.15784 0.15944 0.15959 Eigenvalues --- 0.15994 0.16001 0.16002 0.16011 0.16021 Eigenvalues --- 0.16026 0.16121 0.16191 0.16967 0.18637 Eigenvalues --- 0.19119 0.19349 0.20690 0.21998 0.22062 Eigenvalues --- 0.22355 0.22818 0.23015 0.23409 0.23760 Eigenvalues --- 0.23982 0.24477 0.24678 0.24852 0.24981 Eigenvalues --- 0.25087 0.25173 0.25808 0.26404 0.26583 Eigenvalues --- 0.27226 0.28521 0.29405 0.30088 0.31096 Eigenvalues --- 0.32188 0.33623 0.34445 0.34502 0.34532 Eigenvalues --- 0.34671 0.34741 0.34816 0.34997 0.35354 Eigenvalues --- 0.35415 0.35439 0.35466 0.35496 0.35577 Eigenvalues --- 0.35686 0.35982 0.36126 0.36543 0.37110 Eigenvalues --- 0.39627 0.40892 0.41299 0.42137 0.42340 Eigenvalues --- 0.42872 0.44216 0.45320 0.45568 0.46570 Eigenvalues --- 0.46785 0.46879 0.47225 0.47366 0.47549 Eigenvalues --- 0.47935 0.48504 0.49181 0.51298 0.51475 Eigenvalues --- 0.52637 0.53756 0.54057 0.56218 0.59269 Eigenvalues --- 0.65091 0.67583 1.26679 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 150 149 148 147 146 145 144 143 142 141 RFO step: Lambda=-6.25239312D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.21648119D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002864 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28399 0.00000 0.00000 0.00000 0.00000 3.28399 R2 3.24078 0.00000 0.00000 0.00000 0.00000 3.24078 R3 2.56039 -0.00000 0.00000 -0.00000 -0.00000 2.56039 R4 2.54003 0.00000 0.00000 0.00000 0.00000 2.54003 R5 2.65202 0.00000 0.00000 0.00000 0.00000 2.65203 R6 1.84701 0.00000 0.00000 0.00000 0.00000 1.84701 R7 2.55187 0.00000 0.00000 0.00000 0.00000 2.55187 R8 2.54375 -0.00000 0.00000 -0.00000 -0.00000 2.54375 R9 2.73198 0.00000 0.00000 0.00000 0.00000 2.73198 R10 2.49770 0.00000 0.00000 -0.00000 -0.00000 2.49770 R11 2.56659 -0.00000 0.00000 -0.00000 -0.00000 2.56659 R12 2.49785 0.00000 0.00000 0.00000 0.00000 2.49785 R13 2.46561 -0.00000 0.00000 -0.00000 -0.00000 2.46561 R14 2.60519 0.00000 0.00000 0.00000 0.00000 2.60519 R15 2.19787 -0.00000 0.00000 -0.00000 -0.00000 2.19787 R16 2.04441 -0.00000 0.00000 -0.00000 -0.00000 2.04441 R17 2.04293 0.00000 0.00000 0.00000 0.00000 2.04293 R18 2.93706 -0.00000 0.00000 -0.00000 -0.00000 2.93706 R19 2.06209 0.00000 0.00000 0.00000 0.00000 2.06209 R20 2.06233 0.00000 0.00000 0.00000 0.00000 2.06233 R21 2.95973 -0.00000 0.00000 0.00000 0.00000 2.95973 R22 2.88182 -0.00000 0.00000 -0.00000 -0.00000 2.88182 R23 2.89967 -0.00000 0.00000 -0.00000 -0.00000 2.89967 R24 2.84265 -0.00000 0.00000 -0.00000 -0.00000 2.84265 R25 2.06638 0.00000 0.00000 0.00000 0.00000 2.06638 R26 2.06435 -0.00000 0.00000 -0.00000 -0.00000 2.06435 R27 2.06555 0.00000 0.00000 0.00000 0.00000 2.06555 R28 2.06492 -0.00000 0.00000 -0.00000 -0.00000 2.06492 R29 2.59246 0.00000 0.00000 0.00000 0.00000 2.59246 R30 2.04197 0.00000 0.00000 0.00000 0.00000 2.04197 R31 2.77702 0.00000 0.00000 0.00000 0.00000 2.77702 R32 2.70086 0.00000 0.00000 0.00000 0.00000 2.70086 R33 2.65142 0.00000 0.00000 -0.00000 -0.00000 2.65142 R34 2.65026 0.00000 0.00000 0.00000 0.00000 2.65026 R35 2.61765 0.00000 0.00000 0.00000 0.00000 2.61765 R36 2.05050 0.00000 0.00000 0.00000 0.00000 2.05050 R37 2.65080 -0.00000 0.00000 -0.00000 -0.00000 2.65080 R38 2.04971 -0.00000 0.00000 0.00000 0.00000 2.04971 R39 2.64891 -0.00000 0.00000 0.00000 0.00000 2.64891 R40 2.61958 -0.00000 0.00000 -0.00000 -0.00000 2.61958 R41 2.04993 -0.00000 0.00000 -0.00000 -0.00000 2.04993 R42 2.04882 0.00000 0.00000 0.00000 0.00000 2.04882 R43 2.63789 -0.00000 0.00000 -0.00000 -0.00000 2.63789 R44 2.63943 -0.00000 0.00000 -0.00000 -0.00000 2.63943 R45 2.62049 -0.00000 0.00000 -0.00000 -0.00000 2.62049 R46 2.04610 -0.00000 0.00000 -0.00000 -0.00000 2.04610 R47 2.61997 0.00000 0.00000 0.00000 0.00000 2.61997 R48 2.62934 0.00000 0.00000 0.00000 0.00000 2.62934 R49 2.04877 0.00000 0.00000 0.00000 0.00000 2.04877 R50 2.61846 0.00000 0.00000 0.00000 0.00000 2.61846 R51 2.04931 0.00000 0.00000 0.00000 0.00000 2.04931 A1 1.56409 0.00000 0.00000 0.00000 0.00000 1.56409 A2 1.85758 0.00000 0.00000 0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000185 0.000006 NO RMS Displacement 0.000029 0.000004 NO Predicted change in Energy=-1.708964D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965003 7.977806 6.696177 2 9 0 -2.000555 10.814031 2.790448 3 9 0 2.384591 9.355879 -0.047434 4 8 0 1.084289 8.430110 4.473324 5 7 0 1.112231 11.209733 5.093615 6 7 0 2.117107 10.937280 5.953589 7 7 0 2.694595 12.634678 4.573027 8 7 0 -0.488042 7.380429 6.491698 9 7 0 3.764719 4.202458 11.976112 10 6 0 3.038850 11.816505 5.601006 11 6 0 1.474416 12.219250 4.280180 12 6 0 -0.110570 10.438701 5.111381 13 6 0 -0.053997 9.196426 4.179092 14 6 0 -1.351649 8.342115 4.377330 15 6 0 -1.365901 7.116376 3.454368 16 6 0 -1.473549 7.894170 5.808170 17 6 0 -2.183208 7.277922 8.052647 18 6 0 -0.863213 7.031637 7.771602 19 6 0 2.980865 4.684898 11.265098 20 6 0 0.124512 6.436284 8.682369 21 6 0 -0.109835 6.366578 10.063975 22 6 0 0.820467 5.791115 10.913781 23 6 0 2.016710 5.277017 10.391876 24 6 0 2.266420 5.348572 9.014409 25 6 0 1.326439 5.923420 8.173220 26 6 0 0.067775 9.647529 2.727444 27 6 0 1.184458 9.289984 1.969983 28 6 0 1.297012 9.716449 0.655297 29 6 0 0.330564 10.498859 0.042112 30 6 0 -0.788113 10.862853 0.785097 31 6 0 -0.898400 10.436317 2.098821 32 1 0 3.991809 11.872397 6.110080 33 1 0 0.826377 12.616677 3.511539 34 1 0 0.907649 7.989448 5.327673 35 1 0 -2.211410 8.975226 4.141365 36 1 0 -2.733401 7.070025 8.959113 37 1 0 -1.019821 6.780984 10.485381 38 1 0 0.631579 5.744539 11.980854 39 1 0 3.191752 4.951493 8.610884 40 1 0 1.515250 5.972331 7.106717 41 1 0 1.959310 8.679504 2.416375 42 1 0 0.452550 10.813418 -0.988218 43 1 0 -1.576572 11.472907 0.358252 44 1 0 -0.940312 11.089424 4.830615 45 1 0 -0.256500 10.114576 6.143205 46 1 0 -0.483919 6.497374 3.634078 47 1 0 -2.259246 6.513439 3.636407 48 1 0 -1.368438 7.423866 2.405819 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.922302 0.000000 3 F 8.717427 5.423033 0.000000 4 O 4.641381 4.246341 4.794276 0.000000 5 N 5.444024 3.892377 5.611244 2.848131 0.000000 6 N 5.927711 5.193823 6.211655 3.089304 1.350393 7 N 7.630548 5.341982 5.674089 4.503490 2.192111 8 N 2.556170 5.270349 7.410444 2.765482 4.379393 9 N 9.349873 12.701485 13.154016 9.019400 10.173807 10 C 7.209802 5.856602 6.195773 4.069354 2.082660 11 C 6.598130 4.033530 5.268355 3.814064 1.346097 12 C 4.088443 3.016563 5.831956 2.422652 1.445700 13 C 4.036670 2.886879 4.882178 1.403391 2.499969 14 C 2.848277 3.008263 5.879264 2.439416 3.847987 15 C 3.715981 3.810017 5.598587 2.961013 5.058048 16 C 1.737811 4.232018 7.163095 2.934549 4.264951 17 C 1.714949 6.342568 9.528589 4.981528 5.922409 18 C 2.543481 6.357040 8.779958 4.077638 5.341394 19 C 8.189726 11.584494 12.253447 7.984473 9.173465 20 C 3.983259 7.641683 9.478473 4.755268 6.053145 21 C 4.700011 8.732633 10.835067 6.077786 7.046565 22 C 6.074503 9.958735 11.631950 6.965155 7.957442 23 C 6.765347 10.226371 11.213904 6.770573 8.005421 24 C 6.297210 9.317511 9.909060 5.613801 7.145487 25 C 4.981830 7.997575 8.971099 4.475641 6.121680 26 C 5.266550 2.375434 3.626658 2.358709 3.021611 27 C 6.424698 3.624939 2.348326 2.648798 3.667114 28 C 7.594727 4.078909 1.344125 4.034507 4.686438 29 C 7.841750 3.617567 2.352329 4.948076 5.160816 30 C 6.928435 2.343892 3.609727 4.798661 4.721755 31 C 5.608102 1.354903 4.068389 3.687029 3.689119 32 H 7.994284 6.931704 6.843317 4.793953 3.124786 33 H 6.784954 3.429439 5.072191 4.303358 2.136391 34 H 4.107355 4.782618 5.739362 0.977393 3.235255 35 H 2.844260 2.291428 6.230101 3.356930 4.116600 36 H 2.449201 7.253074 10.608339 6.045402 6.846031 37 H 4.424272 8.742957 11.364871 6.579644 7.295931 38 H 6.771314 10.820880 12.680478 7.986253 8.805307 39 H 7.122521 9.757402 9.747645 5.801860 7.474032 40 H 4.925763 7.377881 7.961534 3.627832 5.625424 41 H 6.561855 4.514052 2.590116 2.249200 3.779844 42 H 8.875262 4.505112 2.596590 5.992302 6.130329 43 H 7.369719 2.555279 4.509679 5.768241 5.451842 44 H 4.154740 2.315651 6.152684 3.361341 2.072818 45 H 3.493930 3.843429 6.773109 2.724637 2.043144 46 H 4.209977 4.652464 5.472927 2.626610 5.185005 47 H 3.464773 4.390633 6.573840 3.943765 5.962004 48 H 4.611186 3.469975 4.882249 3.361989 5.264101 6 7 8 9 10 6 N 0.000000 7 N 2.262875 0.000000 8 N 4.441571 6.435651 0.000000 9 N 9.183857 11.271786 7.633104 0.000000 10 C 1.321727 1.358182 5.736817 9.957036 0.000000 11 C 2.203814 1.321808 5.670647 11.346444 2.086681 12 C 2.433195 3.602928 3.376505 10.051523 3.472307 13 C 3.300470 4.419447 2.972270 10.015779 4.295620 14 C 4.609961 5.902244 2.478146 10.052635 5.731077 15 C 5.742539 6.941951 3.172654 10.365052 6.789779 16 C 4.708978 6.432061 1.304746 8.894475 5.982421 17 C 6.024089 8.037136 2.306655 7.760792 7.340243 18 C 5.238466 7.367696 1.378609 6.862937 6.544658 19 C 8.249272 10.395421 6.487260 1.163064 9.107421 20 C 5.628111 7.868425 2.462859 5.393498 6.850908 21 C 6.538032 8.792293 3.732573 4.832375 7.715829 22 C 7.264144 9.515875 4.877800 3.510128 8.333794 23 C 7.193542 9.404983 5.090139 2.592299 8.170808 24 C 6.373740 8.543801 4.252008 3.511433 7.354055 25 C 5.539919 7.737844 2.871016 4.834140 6.654103 26 C 4.033761 4.385135 4.429253 11.351390 4.667879 27 C 4.410503 4.499258 5.185515 11.517955 4.796499 28 C 5.498625 5.081132 6.535058 12.831778 5.648386 29 C 6.191083 5.538912 7.210539 13.923305 6.322365 30 C 5.929516 5.442153 6.691982 13.795940 6.224795 31 C 4.919703 4.885089 5.366956 12.576428 5.447214 32 H 2.100819 2.150900 6.355508 9.658668 1.081856 33 H 3.232641 2.148794 6.166631 12.291538 3.146614 34 H 3.247195 5.033968 1.916719 8.167366 4.388974 35 H 5.086243 6.135699 3.322264 10.948822 6.145620 36 H 6.893204 8.925595 3.350540 7.716916 8.192975 37 H 6.903061 9.111451 4.073282 5.635858 8.104714 38 H 8.093162 10.325016 5.836139 3.492077 9.130508 39 H 6.636695 8.693836 4.891990 3.494868 7.497408 40 H 5.132510 7.224771 2.524712 5.648324 6.224379 41 H 4.199326 4.564559 4.928021 10.709436 4.598702 42 H 7.139662 6.266673 8.283675 14.924781 7.149335 43 H 6.725917 6.112029 7.453350 14.709299 6.993328 44 H 3.260679 3.958119 4.089057 10.982975 4.117751 45 H 2.519287 4.186327 2.765975 9.227467 3.748316 46 H 5.644310 6.975032 2.990952 9.638833 6.676216 47 H 6.640193 7.930155 3.470090 10.544167 7.749321 48 H 6.089316 6.953962 4.179879 11.327722 6.994904 11 12 13 14 15 11 C 0.000000 12 C 2.524565 0.000000 13 C 3.388765 1.554223 0.000000 14 C 4.798776 2.544559 1.566221 0.000000 15 C 5.898194 3.919106 2.563772 1.534438 0.000000 16 C 5.452666 2.969489 2.522874 1.504266 2.481318 17 C 7.212935 4.789300 4.818571 3.915603 4.673142 18 C 6.675767 4.387634 4.271683 3.671104 4.347228 19 C 10.383878 8.973931 8.931727 8.921169 9.263582 20 C 7.392172 5.369037 5.284861 4.934025 5.478673 21 C 8.379493 6.411737 6.530162 6.146770 6.769550 22 C 9.260304 7.492311 7.597162 7.345126 7.885390 23 C 9.265069 7.684525 7.632056 7.544232 7.934376 24 C 8.381313 6.840549 6.600803 6.599562 6.872623 25 C 7.403724 5.641596 5.345206 5.237463 5.562320 26 C 3.317133 2.518117 1.524993 2.537911 2.998430 27 C 3.741882 3.586785 2.534302 3.622929 3.665010 28 C 4.408544 4.728596 3.809564 4.770506 4.656853 29 C 4.714803 5.088782 4.354173 5.125963 5.095357 30 C 4.378865 4.399512 3.851637 4.424458 4.636263 31 C 3.683399 3.113872 2.564737 3.127734 3.616362 32 H 3.131471 4.458968 5.220927 6.634596 7.640524 33 H 1.081070 2.860235 3.594273 4.874963 5.921373 34 H 4.394280 2.661276 1.923746 2.476278 3.072549 35 H 4.912054 2.737923 2.169051 1.093480 2.154570 36 H 8.130968 5.747370 5.877872 4.951786 5.672250 37 H 8.619772 6.563955 6.821763 6.313123 7.047510 38 H 10.096169 8.353178 8.558798 8.276120 8.864132 39 H 8.632759 7.298034 6.942271 7.075436 7.214470 40 H 6.856747 5.154912 4.629073 4.613518 4.790567 41 H 4.029727 3.826517 2.725396 3.862852 3.818092 42 H 5.547665 6.136988 5.438046 6.176696 6.058997 43 H 5.024647 5.080451 4.701002 5.099552 5.348801 44 H 2.722204 1.091212 2.189401 2.814671 4.226144 45 H 3.300997 1.091336 2.177555 2.731169 4.177298 46 H 6.082137 4.225621 2.786890 2.169896 1.092406 47 H 6.849157 4.711692 3.515118 2.171809 1.093040 48 H 5.881390 4.241642 2.830940 2.174930 1.092708 16 17 18 19 20 16 C 0.000000 17 C 2.433321 0.000000 18 C 2.229695 1.371871 0.000000 19 C 7.740755 6.611449 5.699879 0.000000 20 C 3.597256 2.535839 1.469538 4.230436 0.000000 21 C 4.722831 3.029005 2.502969 3.717951 1.403073 22 C 5.979349 4.406671 3.774514 2.452439 2.424829 23 C 6.327855 5.207200 4.270653 1.429236 2.801201 24 C 5.545034 4.944347 3.764555 2.452854 2.425106 25 C 4.161400 3.763886 2.486768 3.718974 1.402459 26 C 3.865336 6.248179 5.757878 10.295889 6.765829 27 C 4.872881 7.237980 6.553768 10.527728 7.370428 28 C 6.127708 8.531068 7.906743 11.862535 8.750321 29 C 6.579259 8.992338 8.555217 12.914396 9.549922 30 C 5.874876 8.222852 7.968382 12.735884 9.099138 31 C 4.533495 6.861066 6.616157 11.495571 7.771082 32 H 6.766652 7.938111 7.054421 8.902605 7.150104 33 H 5.732909 7.627684 7.224647 11.299230 8.088718 34 H 2.431061 4.181524 3.166408 7.104314 3.778836 35 H 2.119283 4.263773 4.332874 9.803785 5.702936 36 H 3.492117 1.080562 2.215685 6.607513 2.940388 37 H 4.829218 2.742009 2.729825 4.583341 2.163138 38 H 6.866914 5.070020 4.648529 2.674750 3.408171 39 H 6.187050 5.883375 4.634019 2.675892 3.408471 40 H 3.783201 4.034594 2.687245 4.593216 2.152228 41 H 4.889329 7.133894 6.273800 9.762190 6.903710 42 H 7.643478 10.059035 9.631591 13.931794 10.620130 43 H 6.520704 8.784624 8.671305 13.631088 9.876851 44 H 3.383727 5.143329 5.012085 9.889194 6.133643 45 H 2.554145 3.924892 3.538968 8.136075 4.485795 46 H 2.767143 4.797977 4.189082 8.574512 5.085190 47 H 2.690779 4.482565 4.395142 9.433941 5.581218 48 H 3.436310 5.707172 5.403770 10.242324 6.526814 21 22 23 24 25 21 C 0.000000 22 C 1.385203 0.000000 23 C 2.411816 1.402740 0.000000 24 C 2.790074 2.427806 1.401745 0.000000 25 C 2.415414 2.790016 2.411793 1.386223 0.000000 26 C 8.038711 9.080451 9.035665 7.927231 6.716375 27 C 8.702540 9.610728 9.366153 8.144280 7.059324 28 C 10.085835 10.994173 10.725087 9.481184 8.420635 29 C 10.849306 11.857320 11.714449 10.524975 9.383033 30 C 10.333157 11.441167 11.461187 10.366245 9.135299 31 C 8.979326 10.111178 10.192693 9.150223 7.887615 32 H 7.922804 8.373467 8.107640 7.346590 6.837476 33 H 9.103551 10.068839 10.130475 9.229336 8.171965 34 H 5.108966 6.003738 5.850935 4.734184 3.541326 35 H 6.804335 8.074433 8.403728 7.546532 6.171366 36 H 2.932347 4.252801 5.275533 5.288163 4.291227 37 H 1.085076 2.133079 3.389864 3.874911 3.403885 38 H 2.147336 1.084662 2.159170 3.410175 3.874649 39 H 3.874844 3.410468 2.158383 1.084778 2.148391 40 H 3.397309 3.874184 3.395171 2.143039 1.084191 41 H 8.253289 9.046860 8.671149 7.397532 6.413875 42 H 11.926510 12.923485 12.751661 11.541543 10.421502 43 H 11.064672 12.224882 12.327787 11.278524 10.014889 44 H 7.098101 8.256957 8.570629 7.793885 6.557345 45 H 5.425997 6.527677 6.827933 6.109315 4.918582 46 H 6.442098 7.429287 7.308231 6.150778 4.920430 47 H 6.779024 7.935147 8.090049 7.124709 5.812739 48 H 7.832579 8.935469 8.935619 7.822563 6.540383 26 27 28 29 30 26 C 0.000000 27 C 1.395910 0.000000 28 C 2.410304 1.386701 0.000000 29 C 2.829280 2.430473 1.386428 0.000000 30 C 2.445868 2.787276 2.383030 1.391386 0.000000 31 C 1.396727 2.380960 2.724299 2.396730 1.385629 32 H 5.638289 5.629430 6.454819 7.218833 7.226498 33 H 3.163245 3.683951 4.097674 4.094863 3.621597 34 H 3.196219 3.611385 4.996522 5.879398 5.636228 35 H 2.765112 4.043005 5.001110 5.058355 4.105295 36 H 7.302315 8.314191 9.602142 10.032830 9.218689 37 H 8.341794 9.146907 10.517376 11.167273 10.526673 38 H 10.058668 10.634537 12.020279 12.854093 12.391838 39 H 8.150267 8.182500 9.464999 10.601109 10.584255 40 H 5.897483 6.123911 7.462363 8.473581 8.317787 41 H 2.147497 1.082750 2.148322 3.405875 3.869937 42 H 3.913246 3.406977 2.148860 1.084163 2.164793 43 H 3.413056 3.871190 3.380956 2.164690 1.084449 44 H 2.742011 3.991972 4.931932 4.989353 4.054715 45 H 3.462761 4.491335 5.717433 6.141307 5.436162 46 H 3.324129 3.653952 4.733635 5.438518 5.221746 47 H 4.007963 4.727078 5.638552 5.958996 5.404776 48 H 2.666614 3.192119 3.927453 4.234300 3.845796 31 32 33 34 35 31 C 0.000000 32 H 6.485882 0.000000 33 H 3.118428 4.162490 0.000000 34 H 4.435591 5.020110 4.971539 0.000000 35 H 2.833861 7.123859 4.783826 3.479600 0.000000 36 H 7.858928 8.741179 8.550639 5.223977 5.207011 37 H 9.149349 8.377480 9.278913 5.637151 6.817706 38 H 11.045732 9.127309 10.908415 7.027136 8.943015 39 H 9.445613 7.402231 9.505438 5.022526 8.084627 40 H 7.129650 6.475910 7.585986 2.757342 5.630159 41 H 3.369531 5.288580 4.240784 3.171408 4.523046 42 H 3.390734 8.002101 4.862026 6.933427 6.065332 43 H 2.136356 8.015608 4.126208 6.557514 4.577485 44 H 2.809092 5.155181 2.682098 3.643059 2.561365 45 H 4.107627 4.597735 3.789300 2.556659 3.021118 46 H 4.247833 7.419812 6.259214 2.651605 3.062893 47 H 4.427759 8.597278 6.840042 3.881779 2.513497 48 H 3.064318 7.889438 5.745007 3.746690 2.475770 36 37 38 39 40 36 H 0.000000 37 H 2.312876 0.000000 38 H 4.712847 2.457189 0.000000 39 H 6.302133 4.959649 4.305822 0.000000 40 H 4.763123 4.300683 4.958828 2.472910 0.000000 41 H 8.210930 8.808431 10.092381 7.334093 5.433718 42 H 11.095614 12.250382 13.925602 11.576189 9.491756 43 H 9.731312 11.175099 13.144390 11.548666 9.238911 44 H 6.034504 7.109526 9.064467 8.308946 6.115151 45 H 4.830493 5.527204 7.346023 6.681116 4.607131 46 H 5.808966 6.878079 8.454570 6.377218 4.041234 47 H 5.372691 6.965356 8.864416 7.543108 5.155839 48 H 6.703282 8.112592 9.924792 8.087694 5.702724 41 42 43 44 45 41 H 0.000000 42 H 4.291289 0.000000 43 H 4.953930 2.522943 0.000000 44 H 4.477061 5.989579 4.533642 0.000000 45 H 4.567112 7.200578 6.087145 1.772236 0.000000 46 H 3.494833 6.393030 6.056472 4.767276 4.408128 47 H 4.896584 6.872468 5.984034 4.909721 4.823196 48 H 3.556774 5.130745 4.542090 4.415794 4.737550 46 47 48 46 H 0.000000 47 H 1.775401 0.000000 48 H 1.774650 1.771091 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2295883 0.0722156 0.0655257 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2349413273 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-53453.chk" B after Tr= 0.000019 0.000009 -0.000014 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40649283. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 2562. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2273 260. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 2562. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 3118 1481. Error on total polarization charges = 0.00935 SCF Done: E(RAPF) = -1794.20712089 A.U. after 4 cycles NFock= 4 Conv=0.38D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000019 0.000000211 0.000000090 2 9 0.000000143 0.000000871 0.000000439 3 9 -0.000000096 0.000000705 0.000000163 4 8 -0.000000085 0.000000161 -0.000000069 5 7 0.000000542 -0.000000195 0.000000531 6 7 0.000000199 -0.000000310 0.000000485 7 7 0.000000545 -0.000000190 0.000000616 8 7 0.000000077 -0.000000217 -0.000000093 9 7 -0.000000379 -0.000001681 -0.000000809 10 6 0.000000429 -0.000000451 0.000000445 11 6 0.000000402 0.000000156 0.000000606 12 6 0.000000409 0.000000296 0.000000346 13 6 0.000000121 0.000000083 0.000000297 14 6 -0.000000042 0.000000343 -0.000000008 15 6 -0.000000333 0.000000639 -0.000000201 16 6 -0.000000320 0.000000282 -0.000000001 17 6 -0.000000048 -0.000000104 -0.000000248 18 6 -0.000000170 -0.000000192 -0.000000196 19 6 -0.000000475 -0.000001373 -0.000000832 20 6 -0.000000219 -0.000000517 -0.000000480 21 6 -0.000000213 -0.000000768 -0.000000419 22 6 -0.000000356 -0.000001005 -0.000000472 23 6 -0.000000203 -0.000001188 -0.000000584 24 6 -0.000000343 -0.000000900 -0.000000648 25 6 -0.000000388 -0.000000551 -0.000000511 26 6 0.000000136 0.000000517 0.000000254 27 6 0.000000111 0.000000445 0.000000066 28 6 0.000000043 0.000000812 -0.000000023 29 6 0.000000134 0.000000937 0.000000470 30 6 0.000000232 0.000000978 0.000000476 31 6 0.000000149 0.000000879 0.000000089 32 1 0.000000514 -0.000000665 0.000000514 33 1 0.000000541 0.000000285 0.000000733 34 1 -0.000000104 -0.000000042 -0.000000152 35 1 0.000000059 0.000000604 0.000000177 36 1 -0.000000144 -0.000000173 -0.000000238 37 1 -0.000000091 -0.000000742 -0.000000272 38 1 -0.000000235 -0.000001210 -0.000000488 39 1 -0.000000405 -0.000000966 -0.000000727 40 1 -0.000000293 -0.000000476 -0.000000454 41 1 -0.000000050 0.000000284 0.000000046 42 1 0.000000156 0.000001129 0.000000443 43 1 0.000000313 0.000001169 0.000000584 44 1 0.000000340 0.000000256 0.000000577 45 1 0.000000248 -0.000000022 0.000000284 46 1 -0.000000284 0.000000432 -0.000000324 47 1 -0.000000311 0.000000688 -0.000000305 48 1 -0.000000238 0.000000776 -0.000000181 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001681 RMS 0.000000501 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000341 RMS 0.000000058 Search for a local minimum. Step number 151 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 151 DE= 1.91D-11 DEPred=-1.71D-11 R=-1.12D+00 Trust test=-1.12D+00 RLast= 8.53D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 -1 ITU= -1 0 -1 -1 -1 -1 0 -1 0 0 -1 0 -1 -1 -1 0 -1 0 0 -1 ITU= 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 -1 -1 0 0 -1 -1 0 -1 -1 0 0 -1 ITU= 0 -1 0 0 -1 -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 Eigenvalues --- 0.00222 0.00286 0.00302 0.00402 0.00504 Eigenvalues --- 0.00813 0.00948 0.01268 0.01473 0.01637 Eigenvalues --- 0.01795 0.01929 0.02049 0.02068 0.02079 Eigenvalues --- 0.02129 0.02143 0.02154 0.02175 0.02186 Eigenvalues --- 0.02195 0.02202 0.02213 0.02229 0.02234 Eigenvalues --- 0.02255 0.02268 0.02290 0.02305 0.02413 Eigenvalues --- 0.02476 0.02502 0.03123 0.04586 0.04694 Eigenvalues --- 0.04884 0.05088 0.05497 0.05563 0.05582 Eigenvalues --- 0.05801 0.06104 0.06284 0.06627 0.07318 Eigenvalues --- 0.07400 0.08459 0.08638 0.09900 0.12600 Eigenvalues --- 0.15078 0.15507 0.15784 0.15944 0.15959 Eigenvalues --- 0.15994 0.16001 0.16002 0.16011 0.16021 Eigenvalues --- 0.16026 0.16121 0.16191 0.16967 0.18637 Eigenvalues --- 0.19119 0.19349 0.20690 0.21998 0.22062 Eigenvalues --- 0.22355 0.22818 0.23015 0.23409 0.23760 Eigenvalues --- 0.23982 0.24477 0.24678 0.24852 0.24981 Eigenvalues --- 0.25087 0.25173 0.25808 0.26404 0.26583 Eigenvalues --- 0.27226 0.28521 0.29405 0.30088 0.31096 Eigenvalues --- 0.32188 0.33623 0.34445 0.34502 0.34532 Eigenvalues --- 0.34671 0.34741 0.34816 0.34997 0.35354 Eigenvalues --- 0.35415 0.35439 0.35466 0.35496 0.35577 Eigenvalues --- 0.35686 0.35982 0.36126 0.36543 0.37110 Eigenvalues --- 0.39627 0.40892 0.41299 0.42137 0.42340 Eigenvalues --- 0.42872 0.44216 0.45320 0.45568 0.46570 Eigenvalues --- 0.46785 0.46879 0.47225 0.47366 0.47549 Eigenvalues --- 0.47935 0.48504 0.49181 0.51298 0.51475 Eigenvalues --- 0.52637 0.53756 0.54057 0.56218 0.59269 Eigenvalues --- 0.65091 0.67583 1.26679 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 151 150 149 148 147 146 145 144 143 142 RFO step: Lambda=-3.51951133D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.21648125D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001628 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28399 -0.00000 0.00000 -0.00000 -0.00000 3.28399 R2 3.24078 -0.00000 0.00000 -0.00000 -0.00000 3.24078 R3 2.56039 0.00000 0.00000 0.00000 0.00000 2.56040 R4 2.54003 -0.00000 0.00000 -0.00000 -0.00000 2.54003 R5 2.65203 -0.00000 0.00000 -0.00000 -0.00000 2.65202 R6 1.84701 -0.00000 0.00000 -0.00000 -0.00000 1.84701 R7 2.55187 -0.00000 0.00000 -0.00000 -0.00000 2.55187 R8 2.54375 0.00000 0.00000 0.00000 0.00000 2.54375 R9 2.73198 -0.00000 0.00000 -0.00000 -0.00000 2.73198 R10 2.49770 0.00000 0.00000 0.00000 0.00000 2.49770 R11 2.56659 0.00000 0.00000 0.00000 0.00000 2.56659 R12 2.49785 -0.00000 0.00000 -0.00000 -0.00000 2.49785 R13 2.46561 0.00000 0.00000 0.00000 0.00000 2.46561 R14 2.60519 -0.00000 0.00000 -0.00000 -0.00000 2.60519 R15 2.19787 0.00000 0.00000 0.00000 0.00000 2.19787 R16 2.04441 0.00000 0.00000 0.00000 0.00000 2.04441 R17 2.04293 -0.00000 0.00000 -0.00000 -0.00000 2.04293 R18 2.93706 0.00000 0.00000 0.00000 0.00000 2.93706 R19 2.06209 -0.00000 0.00000 -0.00000 -0.00000 2.06209 R20 2.06233 -0.00000 0.00000 -0.00000 -0.00000 2.06233 R21 2.95973 0.00000 0.00000 -0.00000 -0.00000 2.95973 R22 2.88182 0.00000 0.00000 0.00000 0.00000 2.88182 R23 2.89967 0.00000 0.00000 0.00000 0.00000 2.89967 R24 2.84265 0.00000 0.00000 0.00000 0.00000 2.84265 R25 2.06638 -0.00000 0.00000 -0.00000 -0.00000 2.06638 R26 2.06435 0.00000 0.00000 0.00000 0.00000 2.06435 R27 2.06555 -0.00000 0.00000 -0.00000 -0.00000 2.06555 R28 2.06492 0.00000 0.00000 0.00000 0.00000 2.06492 R29 2.59246 -0.00000 0.00000 0.00000 0.00000 2.59246 R30 2.04197 -0.00000 0.00000 -0.00000 -0.00000 2.04197 R31 2.77702 -0.00000 0.00000 -0.00000 -0.00000 2.77702 R32 2.70086 -0.00000 0.00000 -0.00000 -0.00000 2.70086 R33 2.65142 -0.00000 0.00000 0.00000 0.00000 2.65142 R34 2.65026 -0.00000 0.00000 -0.00000 -0.00000 2.65026 R35 2.61765 -0.00000 0.00000 -0.00000 -0.00000 2.61765 R36 2.05050 -0.00000 0.00000 -0.00000 -0.00000 2.05050 R37 2.65080 0.00000 0.00000 0.00000 0.00000 2.65080 R38 2.04971 0.00000 0.00000 0.00000 0.00000 2.04971 R39 2.64891 0.00000 0.00000 -0.00000 -0.00000 2.64891 R40 2.61958 0.00000 0.00000 0.00000 0.00000 2.61958 R41 2.04993 0.00000 0.00000 0.00000 0.00000 2.04993 R42 2.04882 -0.00000 0.00000 -0.00000 -0.00000 2.04882 R43 2.63789 0.00000 0.00000 0.00000 0.00000 2.63789 R44 2.63943 0.00000 0.00000 0.00000 0.00000 2.63943 R45 2.62049 0.00000 0.00000 0.00000 0.00000 2.62049 R46 2.04610 0.00000 0.00000 0.00000 0.00000 2.04610 R47 2.61997 -0.00000 0.00000 -0.00000 -0.00000 2.61997 R48 2.62934 -0.00000 0.00000 -0.00000 -0.00000 2.62934 R49 2.04877 -0.00000 0.00000 -0.00000 -0.00000 2.04877 R50 2.61846 -0.00000 0.00000 -0.00000 -0.00000 2.61846 R51 2.04931 -0.00000 0.00000 -0.00000 -0.00000 2.04931 A1 1.56409 -0.00000 0.00000 -0.00000 -0.00000 1.56409 A2 1.85758 -0.00000 0.00000 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0.00000 0.00000 0.00000 0.01275 D103 0.00008 0.00000 0.00000 0.00000 0.00000 0.00008 D104 3.14111 0.00000 0.00000 0.00000 0.00000 3.14111 D105 -0.01083 -0.00000 0.00000 -0.00000 -0.00000 -0.01083 D106 3.12856 -0.00000 0.00000 -0.00000 -0.00000 3.12856 D107 -3.13885 -0.00000 0.00000 -0.00000 -0.00000 -3.13886 D108 0.00054 -0.00000 0.00000 -0.00000 -0.00000 0.00054 D109 3.14109 -0.00000 0.00000 -0.00000 -0.00000 3.14109 D110 -0.00063 -0.00000 0.00000 -0.00000 -0.00000 -0.00063 D111 0.00006 0.00000 0.00000 0.00000 0.00000 0.00006 D112 3.14153 0.00000 0.00000 0.00000 0.00000 3.14153 D113 -3.14116 -0.00000 0.00000 -0.00000 -0.00000 -3.14116 D114 0.00016 -0.00000 0.00000 -0.00000 -0.00000 0.00016 D115 0.00055 -0.00000 0.00000 -0.00000 -0.00000 0.00055 D116 -3.14131 -0.00000 0.00000 -0.00000 -0.00000 -3.14131 D117 0.00006 0.00000 0.00000 0.00000 0.00000 0.00006 D118 -3.14080 0.00000 0.00000 0.00000 0.00000 -3.14080 D119 -3.14126 0.00000 0.00000 0.00000 0.00000 -3.14126 D120 0.00106 0.00000 0.00000 0.00000 0.00000 0.00106 D121 3.13882 0.00000 0.00000 0.00000 0.00000 3.13882 D122 -0.00061 0.00000 0.00000 0.00000 0.00000 -0.00061 D123 -0.00349 0.00000 0.00000 0.00000 0.00000 -0.00349 D124 3.14026 0.00000 0.00000 0.00000 0.00000 3.14026 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000105 0.000006 NO RMS Displacement 0.000016 0.000004 NO Predicted change in Energy=-6.517804D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965007 7.977802 6.696178 2 9 0 -2.000554 10.814038 2.790447 3 9 0 2.384589 9.355871 -0.047433 4 8 0 1.084284 8.430107 4.473323 5 7 0 1.112237 11.209729 5.093614 6 7 0 2.117114 10.937273 5.953586 7 7 0 2.694604 12.634666 4.573017 8 7 0 -0.488045 7.380432 6.491700 9 7 0 3.764726 4.202474 11.976113 10 6 0 3.038859 11.816493 5.600996 11 6 0 1.474422 12.219243 4.280176 12 6 0 -0.110566 10.438700 5.111384 13 6 0 -0.053999 9.196426 4.179093 14 6 0 -1.351654 8.342118 4.377333 15 6 0 -1.365910 7.116380 3.454369 16 6 0 -1.473553 7.894172 5.808173 17 6 0 -2.183212 7.277917 8.052646 18 6 0 -0.863216 7.031635 7.771603 19 6 0 2.980870 4.684909 11.265098 20 6 0 0.124510 6.436284 8.682369 21 6 0 -0.109848 6.366552 10.063972 22 6 0 0.820455 5.791093 10.913778 23 6 0 2.016713 5.277024 10.391876 24 6 0 2.266434 5.348605 9.014413 25 6 0 1.326451 5.923449 8.173224 26 6 0 0.067773 9.647529 2.727445 27 6 0 1.184454 9.289981 1.969984 28 6 0 1.297011 9.716446 0.655298 29 6 0 0.330565 10.498858 0.042114 30 6 0 -0.788110 10.862856 0.785097 31 6 0 -0.898399 10.436321 2.098821 32 1 0 3.991821 11.872382 6.110067 33 1 0 0.826383 12.616671 3.511536 34 1 0 0.907644 7.989445 5.327673 35 1 0 -2.211413 8.975232 4.141370 36 1 0 -2.733406 7.070018 8.959111 37 1 0 -1.019846 6.780934 10.485376 38 1 0 0.631558 5.744497 11.980848 39 1 0 3.191777 4.951549 8.610891 40 1 0 1.515272 5.972379 7.106724 41 1 0 1.959304 8.679498 2.416376 42 1 0 0.452553 10.813418 -0.988216 43 1 0 -1.576567 11.472913 0.358252 44 1 0 -0.940308 11.089426 4.830622 45 1 0 -0.256494 10.114575 6.143208 46 1 0 -0.483929 6.497377 3.634077 47 1 0 -2.259256 6.513444 3.636411 48 1 0 -1.368450 7.423871 2.405821 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.922311 0.000000 3 F 8.717428 5.423033 0.000000 4 O 4.641382 4.246343 4.794274 0.000000 5 N 5.444032 3.892380 5.611241 2.848130 0.000000 6 N 5.927720 5.193826 6.211650 3.089304 1.350393 7 N 7.630557 5.341981 5.674078 4.503486 2.192111 8 N 2.556170 5.270352 7.410442 2.765481 4.379391 9 N 9.349873 12.701484 13.154008 9.019396 10.173796 10 C 7.209812 5.856603 6.195763 4.069352 2.082660 11 C 6.598138 4.033530 5.268349 3.814062 1.346097 12 C 4.088451 3.016568 5.831955 2.422651 1.445700 13 C 4.036673 2.886882 4.882178 1.403391 2.499969 14 C 2.848277 3.008266 5.879265 2.439416 3.847987 15 C 3.715977 3.810018 5.598588 2.961013 5.058047 16 C 1.737810 4.232023 7.163095 2.934549 4.264953 17 C 1.714949 6.342575 9.528588 4.981529 5.922416 18 C 2.543481 6.357045 8.779956 4.077638 5.341396 19 C 8.189727 11.584495 12.253440 7.984469 9.173455 20 C 3.983259 7.641687 9.478470 4.755267 6.053143 21 C 4.700010 8.732644 10.835071 6.077793 7.046582 22 C 6.074502 9.958744 11.631952 6.965161 7.957454 23 C 6.765347 10.226372 11.213897 6.770571 8.005414 24 C 6.297211 9.317505 9.909046 5.613789 7.145461 25 C 4.981831 7.997569 8.971085 4.475628 6.121654 26 C 5.266554 2.375434 3.626658 2.358708 3.021610 27 C 6.424699 3.624940 2.348326 2.648796 3.667112 28 C 7.594729 4.078909 1.344125 4.034505 4.686436 29 C 7.841754 3.617567 2.352329 4.948075 5.160814 30 C 6.928441 2.343892 3.609727 4.798660 4.721754 31 C 5.608108 1.354903 4.068389 3.687030 3.689119 32 H 7.994294 6.931705 6.843305 4.793950 3.124786 33 H 6.784960 3.429436 5.072187 4.303356 2.136391 34 H 4.107356 4.782621 5.739359 0.977393 3.235254 35 H 2.844261 2.291432 6.230103 3.356930 4.116600 36 H 2.449199 7.253081 10.608338 6.045403 6.846039 37 H 4.424270 8.742977 11.364882 6.579659 7.295965 38 H 6.771312 10.820894 12.680484 7.986263 8.805329 39 H 7.122522 9.757389 9.747624 5.801841 7.473991 40 H 4.925766 7.377869 7.961513 3.627806 5.625379 41 H 6.561854 4.514052 2.590116 2.249196 3.779841 42 H 8.875267 4.505112 2.596590 5.992301 6.130327 43 H 7.369727 2.555279 4.509679 5.768241 5.451842 44 H 4.154745 2.315659 6.152688 3.361341 2.072819 45 H 3.493940 3.843437 6.773107 2.724635 2.043143 46 H 4.209973 4.652464 5.472924 2.626608 5.185003 47 H 3.464766 4.390636 6.573842 3.943765 5.962005 48 H 4.611182 3.469974 4.882252 3.361991 5.264101 6 7 8 9 10 6 N 0.000000 7 N 2.262876 0.000000 8 N 4.441570 6.435649 0.000000 9 N 9.183844 11.271772 7.633103 0.000000 10 C 1.321727 1.358182 5.736815 9.957022 0.000000 11 C 2.203814 1.321808 5.670645 11.346432 2.086681 12 C 2.433194 3.602927 3.376503 10.051513 3.472307 13 C 3.300470 4.419445 2.972269 10.015774 4.295618 14 C 4.609962 5.902242 2.478146 10.052635 5.731076 15 C 5.742540 6.941947 3.172656 10.365057 6.789777 16 C 4.708980 6.432062 1.304747 8.894475 5.982423 17 C 6.024098 8.037144 2.306654 7.760793 7.340252 18 C 5.238469 7.367699 1.378609 6.862937 6.544661 19 C 8.249260 10.395409 6.487260 1.163064 9.107409 20 C 5.628111 7.868424 2.462858 5.393499 6.850908 21 C 6.538053 8.792314 3.732575 4.832375 7.715852 22 C 7.264159 9.515891 4.877801 3.510128 8.333812 23 C 7.193533 9.404974 5.090139 2.592299 8.170799 24 C 6.373709 8.543770 4.252006 3.511433 7.354021 25 C 5.539890 7.737814 2.871013 4.834140 6.654071 26 C 4.033760 4.385130 4.429253 11.351386 4.667875 27 C 4.410499 4.499250 5.185513 11.517949 4.796492 28 C 5.498621 5.081122 6.535057 12.831771 5.648377 29 C 6.191079 5.538903 7.210539 13.923299 6.322357 30 C 5.929514 5.442146 6.691983 13.795936 6.224790 31 C 4.919703 4.885084 5.366957 12.576425 5.447212 32 H 2.100819 2.150900 6.355506 9.658652 1.081856 33 H 3.232641 2.148794 6.166628 12.291527 3.146614 34 H 3.247194 5.033965 1.916718 8.167364 4.388972 35 H 5.086243 6.135697 3.322264 10.948820 6.145619 36 H 6.893214 8.925605 3.350540 7.716919 8.192986 37 H 6.903101 9.111493 4.073286 5.635857 8.104758 38 H 8.093188 10.325045 5.836141 3.492077 9.130539 39 H 6.636646 8.693784 4.891986 3.494868 7.497353 40 H 5.132457 7.224719 2.524707 5.648324 6.224324 41 H 4.199322 4.564551 4.928017 10.709428 4.598694 42 H 7.139658 6.266662 8.283675 14.924775 7.149326 43 H 6.725916 6.112023 7.453353 14.709296 6.993324 44 H 3.260679 3.958120 4.089054 10.982964 4.117751 45 H 2.519286 4.186327 2.765972 9.227455 3.748316 46 H 5.644309 6.975027 2.990955 9.638839 6.676212 47 H 6.640194 7.930152 3.470091 10.544173 7.749319 48 H 6.089317 6.953958 4.179881 11.327727 6.994902 11 12 13 14 15 11 C 0.000000 12 C 2.524565 0.000000 13 C 3.388763 1.554224 0.000000 14 C 4.798775 2.544560 1.566221 0.000000 15 C 5.898191 3.919107 2.563772 1.534438 0.000000 16 C 5.452666 2.969490 2.522875 1.504267 2.481318 17 C 7.212942 4.789305 4.818572 3.915603 4.673139 18 C 6.675769 4.387635 4.271683 3.671104 4.347228 19 C 10.383868 8.973923 8.931723 8.921169 9.263587 20 C 7.392170 5.369034 5.284860 4.934025 5.478674 21 C 8.379511 6.411749 6.530169 6.146773 6.769548 22 C 9.260317 7.492319 7.597167 7.345128 7.885389 23 C 9.265061 7.684518 7.632053 7.544232 7.934379 24 C 8.381285 6.840529 6.600792 6.599560 6.872630 25 C 7.403698 5.641576 5.345194 5.237461 5.562327 26 C 3.317129 2.518118 1.524994 2.537912 2.998430 27 C 3.741877 3.586785 2.534301 3.622929 3.665010 28 C 4.408538 4.728596 3.809564 4.770507 4.656854 29 C 4.714797 5.088784 4.354173 5.125965 5.095358 30 C 4.378860 4.399515 3.851638 4.424461 4.636264 31 C 3.683396 3.113875 2.564738 3.127737 3.616363 32 H 3.131471 4.458967 5.220925 6.634595 7.640521 33 H 1.081069 2.860235 3.594271 4.874961 5.921370 34 H 4.394278 2.661275 1.923745 2.476278 3.072549 35 H 4.912052 2.737923 2.169051 1.093480 2.154571 36 H 8.130977 5.747375 5.877874 4.951785 5.672246 37 H 8.619808 6.563980 6.821778 6.313128 7.047506 38 H 10.096193 8.353193 8.558807 8.276123 8.864129 39 H 8.632715 7.298003 6.942252 7.075432 7.214480 40 H 6.856701 5.154877 4.629051 4.613513 4.790579 41 H 4.029722 3.826516 2.725395 3.862851 3.818091 42 H 5.547659 6.136989 5.438046 6.176698 6.058999 43 H 5.024643 5.080454 4.701003 5.099556 5.348803 44 H 2.722205 1.091211 2.189402 2.814671 4.226144 45 H 3.300998 1.091336 2.177555 2.731171 4.177299 46 H 6.082132 4.225620 2.786888 2.169895 1.092406 47 H 6.849155 4.711693 3.515118 2.171810 1.093040 48 H 5.881388 4.241644 2.830941 2.174930 1.092708 16 17 18 19 20 16 C 0.000000 17 C 2.433321 0.000000 18 C 2.229695 1.371871 0.000000 19 C 7.740755 6.611450 5.699879 0.000000 20 C 3.597256 2.535839 1.469538 4.230437 0.000000 21 C 4.722832 3.029002 2.502969 3.717951 1.403073 22 C 5.979350 4.406670 3.774514 2.452439 2.424829 23 C 6.327856 5.207201 4.270654 1.429236 2.801202 24 C 5.545033 4.944349 3.764555 2.452854 2.425106 25 C 4.161398 3.763888 2.486768 3.718974 1.402459 26 C 3.865337 6.248181 5.757879 10.295885 6.765829 27 C 4.872881 7.237980 6.553767 10.527722 7.370426 28 C 6.127709 8.531069 7.906742 11.862529 8.750319 29 C 6.579261 8.992340 8.555218 12.914391 9.549921 30 C 5.874879 8.222857 7.968385 12.735881 9.099138 31 C 4.533498 6.861071 6.616160 11.495568 7.771083 32 H 6.766653 7.938121 7.054425 8.902591 7.150104 33 H 5.732908 7.627689 7.224648 11.299220 8.088715 34 H 2.431061 4.181525 3.166408 7.104312 3.778835 35 H 2.119283 4.263773 4.332874 9.803784 5.702935 36 H 3.492116 1.080562 2.215685 6.607516 2.940389 37 H 4.829221 2.742004 2.729826 4.583341 2.163138 38 H 6.866915 5.070018 4.648529 2.674750 3.408171 39 H 6.187048 5.883378 4.634019 2.675892 3.408471 40 H 3.783199 4.034598 2.687246 4.593216 2.152228 41 H 4.889328 7.133892 6.273796 9.762183 6.903705 42 H 7.643480 10.059037 9.631592 13.931788 10.620129 43 H 6.520708 8.784629 8.671308 13.631086 9.876852 44 H 3.383726 5.143331 5.012083 9.889184 6.133638 45 H 2.554148 3.924899 3.538969 8.136065 4.485791 46 H 2.767144 4.797975 4.189083 8.574518 5.085193 47 H 2.690778 4.482559 4.395141 9.433945 5.581218 48 H 3.436310 5.707169 5.403770 10.242329 6.526815 21 22 23 24 25 21 C 0.000000 22 C 1.385203 0.000000 23 C 2.411816 1.402741 0.000000 24 C 2.790073 2.427806 1.401745 0.000000 25 C 2.415414 2.790016 2.411793 1.386223 0.000000 26 C 8.038718 9.080456 9.035662 7.927221 6.716365 27 C 8.702546 9.610732 9.366149 8.144268 7.059312 28 C 10.085841 10.994176 10.725082 9.481171 8.420623 29 C 10.849312 11.857324 11.714446 10.524963 9.383023 30 C 10.333166 11.441173 11.461185 10.366236 9.135290 31 C 8.979335 10.111185 10.192692 9.150215 7.887607 32 H 7.922829 8.373486 8.107631 7.346553 6.837442 33 H 9.103567 10.068850 10.130468 9.229311 8.171941 34 H 5.108973 6.003743 5.850933 4.734174 3.541314 35 H 6.804338 8.074434 8.403727 7.546528 6.171362 36 H 2.932343 4.252799 5.275535 5.288168 4.291233 37 H 1.085076 2.133078 3.389864 3.874911 3.403885 38 H 2.147335 1.084662 2.159171 3.410175 3.874649 39 H 3.874843 3.410468 2.158384 1.084778 2.148391 40 H 3.397309 3.874183 3.395171 2.143039 1.084191 41 H 8.253292 9.046861 8.671143 7.397517 6.413860 42 H 11.926516 12.923489 12.751657 11.541531 10.421491 43 H 11.064682 12.224889 12.327786 11.278516 10.014881 44 H 7.098109 8.256961 8.570620 7.793864 6.557324 45 H 5.426009 6.527684 6.827924 6.109292 4.918558 46 H 6.442097 7.429287 7.308237 6.150788 4.920440 47 H 6.779017 7.935142 8.090053 7.124719 5.812750 48 H 7.832579 8.935469 8.935623 7.822570 6.540390 26 27 28 29 30 26 C 0.000000 27 C 1.395911 0.000000 28 C 2.410304 1.386701 0.000000 29 C 2.829280 2.430473 1.386428 0.000000 30 C 2.445868 2.787276 2.383030 1.391386 0.000000 31 C 1.396728 2.380961 2.724299 2.396730 1.385629 32 H 5.638285 5.629421 6.454809 7.218824 7.226492 33 H 3.163240 3.683947 4.097669 4.094858 3.621592 34 H 3.196218 3.611383 4.996521 5.879397 5.636228 35 H 2.765113 4.043006 5.001112 5.058358 4.105299 36 H 7.302317 8.314191 9.602143 10.032832 9.218693 37 H 8.341809 9.146920 10.517389 11.167287 10.526690 38 H 10.058677 10.634545 12.020286 12.854102 12.391848 39 H 8.150249 8.182480 9.464979 10.601090 10.584238 40 H 5.897463 6.123889 7.462343 8.473563 8.317770 41 H 2.147496 1.082750 2.148322 3.405875 3.869937 42 H 3.913246 3.406977 2.148860 1.084163 2.164793 43 H 3.413056 3.871190 3.380956 2.164689 1.084449 44 H 2.742014 3.991975 4.931936 4.989359 4.054722 45 H 3.462761 4.491334 5.717432 6.141308 5.436165 46 H 3.324126 3.653949 4.733632 5.438516 5.221745 47 H 4.007964 4.727079 5.638553 5.959000 5.404780 48 H 2.666615 3.192122 3.927456 4.234302 3.845797 31 32 33 34 35 31 C 0.000000 32 H 6.485878 0.000000 33 H 3.118424 4.162490 0.000000 34 H 4.435592 5.020107 4.971536 0.000000 35 H 2.833864 7.123858 4.783824 3.479599 0.000000 36 H 7.858933 8.741192 8.550645 5.223978 5.207010 37 H 9.149366 8.377528 9.278945 5.637164 6.817712 38 H 11.045743 9.127344 10.908436 7.027145 8.943017 39 H 9.445597 7.402169 9.505398 5.022509 8.084622 40 H 7.129633 6.475851 7.585945 2.757316 5.630154 41 H 3.369531 5.288571 4.240781 3.171405 4.523045 42 H 3.390734 8.002090 4.862021 6.933425 6.065335 43 H 2.136356 8.015603 4.126203 6.557514 4.577490 44 H 2.809099 5.155181 2.682100 3.643057 2.561365 45 H 4.107630 4.597734 3.789301 2.556656 3.021120 46 H 4.247831 7.419807 6.259209 2.651605 3.062893 47 H 4.427762 8.597276 6.840040 3.881778 2.513498 48 H 3.064319 7.889436 5.745004 3.746692 2.475770 36 37 38 39 40 36 H 0.000000 37 H 2.312864 0.000000 38 H 4.712842 2.457188 0.000000 39 H 6.302140 4.959648 4.305822 0.000000 40 H 4.763131 4.300683 4.958828 2.472909 0.000000 41 H 8.210928 8.808441 10.092387 7.334071 5.433693 42 H 11.095617 12.250396 13.925611 11.576170 9.491738 43 H 9.731317 11.175117 13.144402 11.548651 9.238897 44 H 6.034507 7.109548 9.064478 8.308916 6.115119 45 H 4.830501 5.527232 7.346037 6.681082 4.607093 46 H 5.808963 6.878075 8.454569 6.377231 4.041251 47 H 5.372684 6.965343 8.864407 7.543124 5.155859 48 H 6.703278 8.112589 9.924791 8.087703 5.702734 41 42 43 44 45 41 H 0.000000 42 H 4.291289 0.000000 43 H 4.953930 2.522943 0.000000 44 H 4.477062 5.989584 4.533649 0.000000 45 H 4.567109 7.200579 6.087150 1.772236 0.000000 46 H 3.494829 6.393027 6.056471 4.767275 4.408127 47 H 4.896583 6.872471 5.984039 4.909722 4.823197 48 H 3.556776 5.130747 4.542091 4.415796 4.737552 46 47 48 46 H 0.000000 47 H 1.775401 0.000000 48 H 1.774650 1.771091 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2295882 0.0722157 0.0655256 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2351314972 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-53453.chk" B after Tr= -0.000009 -0.000005 0.000008 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40649283. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 375. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3129 1640. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 993. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2458 1406. Error on total polarization charges = 0.00935 SCF Done: E(RAPF) = -1794.20712089 A.U. after 4 cycles NFock= 4 Conv=0.24D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000044 0.000000278 -0.000000065 2 9 0.000000364 0.000000751 0.000000503 3 9 0.000000032 0.000000687 0.000000047 4 8 -0.000000020 -0.000000000 0.000000016 5 7 0.000000248 0.000000065 0.000000421 6 7 0.000000458 -0.000000366 0.000000349 7 7 0.000000559 -0.000000172 0.000000709 8 7 -0.000000226 0.000000012 -0.000000175 9 7 -0.000000465 -0.000001652 -0.000000881 10 6 0.000000496 -0.000000381 0.000000550 11 6 0.000000550 -0.000000009 0.000000626 12 6 0.000000180 0.000000019 0.000000330 13 6 0.000000045 0.000000387 0.000000014 14 6 -0.000000031 0.000000490 0.000000009 15 6 -0.000000213 0.000000590 -0.000000222 16 6 -0.000000015 0.000000141 -0.000000128 17 6 -0.000000106 -0.000000106 -0.000000138 18 6 -0.000000132 -0.000000315 -0.000000214 19 6 -0.000000337 -0.000001433 -0.000000709 20 6 -0.000000215 -0.000000547 -0.000000335 21 6 -0.000000153 -0.000000761 -0.000000368 22 6 -0.000000190 -0.000001055 -0.000000513 23 6 -0.000000424 -0.000001077 -0.000000663 24 6 -0.000000373 -0.000000917 -0.000000619 25 6 -0.000000261 -0.000000664 -0.000000461 26 6 0.000000048 0.000000540 0.000000139 27 6 -0.000000043 0.000000544 0.000000145 28 6 0.000000032 0.000000667 0.000000334 29 6 0.000000163 0.000000987 0.000000262 30 6 0.000000182 0.000001012 0.000000447 31 6 0.000000172 0.000000703 0.000000588 32 1 0.000000473 -0.000000617 0.000000503 33 1 0.000000531 0.000000276 0.000000730 34 1 -0.000000071 -0.000000061 -0.000000094 35 1 0.000000021 0.000000613 0.000000119 36 1 -0.000000107 -0.000000200 -0.000000137 37 1 -0.000000131 -0.000000685 -0.000000276 38 1 -0.000000211 -0.000001206 -0.000000519 39 1 -0.000000442 -0.000000977 -0.000000704 40 1 -0.000000332 -0.000000465 -0.000000502 41 1 -0.000000077 0.000000344 -0.000000057 42 1 0.000000157 0.000001148 0.000000375 43 1 0.000000263 0.000001199 0.000000570 44 1 0.000000347 0.000000321 0.000000447 45 1 0.000000237 -0.000000050 0.000000316 46 1 -0.000000360 0.000000451 -0.000000348 47 1 -0.000000345 0.000000695 -0.000000285 48 1 -0.000000233 0.000000795 -0.000000133 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001652 RMS 0.000000498 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 0.000000046 Search for a local minimum. Step number 152 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 152 DE= -4.91D-11 DEPred=-6.52D-12 R= 7.54D+00 Trust test= 7.54D+00 RLast= 4.87D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 ITU= -1 -1 0 -1 -1 -1 -1 0 -1 0 0 -1 0 -1 -1 -1 0 -1 0 0 ITU= -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 0 -1 -1 0 -1 -1 0 0 ITU= -1 0 -1 0 0 -1 -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 Eigenvalues --- 0.00222 0.00286 0.00302 0.00402 0.00504 Eigenvalues --- 0.00813 0.00948 0.01268 0.01473 0.01637 Eigenvalues --- 0.01795 0.01929 0.02049 0.02068 0.02079 Eigenvalues --- 0.02129 0.02143 0.02154 0.02175 0.02186 Eigenvalues --- 0.02195 0.02202 0.02213 0.02229 0.02234 Eigenvalues --- 0.02255 0.02268 0.02290 0.02305 0.02413 Eigenvalues --- 0.02476 0.02502 0.03123 0.04586 0.04694 Eigenvalues --- 0.04884 0.05088 0.05497 0.05563 0.05582 Eigenvalues --- 0.05801 0.06104 0.06284 0.06627 0.07318 Eigenvalues --- 0.07400 0.08459 0.08638 0.09900 0.12600 Eigenvalues --- 0.15078 0.15507 0.15784 0.15944 0.15959 Eigenvalues --- 0.15994 0.16001 0.16002 0.16011 0.16021 Eigenvalues --- 0.16026 0.16121 0.16191 0.16967 0.18637 Eigenvalues --- 0.19119 0.19349 0.20690 0.21998 0.22062 Eigenvalues --- 0.22355 0.22818 0.23015 0.23409 0.23760 Eigenvalues --- 0.23982 0.24477 0.24678 0.24852 0.24981 Eigenvalues --- 0.25087 0.25173 0.25808 0.26404 0.26583 Eigenvalues --- 0.27226 0.28521 0.29405 0.30088 0.31096 Eigenvalues --- 0.32188 0.33623 0.34445 0.34502 0.34532 Eigenvalues --- 0.34671 0.34741 0.34816 0.34997 0.35354 Eigenvalues --- 0.35415 0.35439 0.35466 0.35496 0.35577 Eigenvalues --- 0.35686 0.35982 0.36126 0.36543 0.37110 Eigenvalues --- 0.39627 0.40892 0.41299 0.42137 0.42340 Eigenvalues --- 0.42872 0.44216 0.45320 0.45568 0.46570 Eigenvalues --- 0.46785 0.46879 0.47225 0.47366 0.47549 Eigenvalues --- 0.47935 0.48504 0.49181 0.51298 0.51475 Eigenvalues --- 0.52637 0.53756 0.54057 0.56218 0.59269 Eigenvalues --- 0.65091 0.67583 1.26679 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 152 151 150 149 148 147 146 145 144 143 RFO step: Lambda=-2.62189510D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.21648122D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001529 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28399 -0.00000 0.00000 0.00000 0.00000 3.28399 R2 3.24078 0.00000 0.00000 0.00000 0.00000 3.24078 R3 2.56040 -0.00000 0.00000 -0.00000 -0.00000 2.56039 R4 2.54003 0.00000 0.00000 0.00000 0.00000 2.54003 R5 2.65202 0.00000 0.00000 0.00000 0.00000 2.65202 R6 1.84701 0.00000 0.00000 0.00000 0.00000 1.84701 R7 2.55187 0.00000 0.00000 0.00000 0.00000 2.55187 R8 2.54375 -0.00000 0.00000 -0.00000 -0.00000 2.54375 R9 2.73198 0.00000 0.00000 0.00000 0.00000 2.73198 R10 2.49770 -0.00000 0.00000 -0.00000 -0.00000 2.49770 R11 2.56659 -0.00000 0.00000 -0.00000 -0.00000 2.56659 R12 2.49785 0.00000 0.00000 0.00000 0.00000 2.49785 R13 2.46561 -0.00000 0.00000 -0.00000 -0.00000 2.46561 R14 2.60519 0.00000 0.00000 -0.00000 -0.00000 2.60519 R15 2.19787 -0.00000 0.00000 -0.00000 -0.00000 2.19787 R16 2.04441 -0.00000 0.00000 -0.00000 -0.00000 2.04441 R17 2.04293 -0.00000 0.00000 0.00000 0.00000 2.04293 R18 2.93706 -0.00000 0.00000 -0.00000 -0.00000 2.93706 R19 2.06209 0.00000 0.00000 0.00000 0.00000 2.06209 R20 2.06233 0.00000 0.00000 0.00000 0.00000 2.06233 R21 2.95973 -0.00000 0.00000 -0.00000 -0.00000 2.95973 R22 2.88182 -0.00000 0.00000 -0.00000 -0.00000 2.88182 R23 2.89967 -0.00000 0.00000 -0.00000 -0.00000 2.89967 R24 2.84265 0.00000 0.00000 -0.00000 -0.00000 2.84265 R25 2.06638 0.00000 0.00000 0.00000 0.00000 2.06638 R26 2.06435 -0.00000 0.00000 -0.00000 -0.00000 2.06435 R27 2.06555 0.00000 0.00000 0.00000 0.00000 2.06555 R28 2.06492 -0.00000 0.00000 -0.00000 -0.00000 2.06492 R29 2.59246 0.00000 0.00000 -0.00000 -0.00000 2.59246 R30 2.04197 0.00000 0.00000 0.00000 0.00000 2.04197 R31 2.77702 0.00000 0.00000 0.00000 0.00000 2.77702 R32 2.70086 0.00000 0.00000 0.00000 0.00000 2.70086 R33 2.65142 -0.00000 0.00000 -0.00000 -0.00000 2.65142 R34 2.65026 0.00000 0.00000 0.00000 0.00000 2.65026 R35 2.61765 -0.00000 0.00000 0.00000 0.00000 2.61765 R36 2.05050 0.00000 0.00000 0.00000 0.00000 2.05050 R37 2.65080 -0.00000 0.00000 -0.00000 -0.00000 2.65080 R38 2.04971 -0.00000 0.00000 -0.00000 -0.00000 2.04971 R39 2.64891 -0.00000 0.00000 0.00000 0.00000 2.64891 R40 2.61958 -0.00000 0.00000 -0.00000 -0.00000 2.61958 R41 2.04993 -0.00000 0.00000 -0.00000 -0.00000 2.04993 R42 2.04882 0.00000 0.00000 0.00000 0.00000 2.04882 R43 2.63789 -0.00000 0.00000 -0.00000 -0.00000 2.63789 R44 2.63943 -0.00000 0.00000 -0.00000 -0.00000 2.63943 R45 2.62049 -0.00000 0.00000 -0.00000 -0.00000 2.62049 R46 2.04610 -0.00000 0.00000 -0.00000 -0.00000 2.04610 R47 2.61997 0.00000 0.00000 0.00000 0.00000 2.61997 R48 2.62934 0.00000 0.00000 0.00000 0.00000 2.62934 R49 2.04877 0.00000 0.00000 0.00000 0.00000 2.04877 R50 2.61846 0.00000 0.00000 0.00000 0.00000 2.61846 R51 2.04931 0.00000 0.00000 0.00000 0.00000 2.04931 A1 1.56409 0.00000 0.00000 -0.00000 -0.00000 1.56409 A2 1.85758 0.00000 0.00000 0.00000 0.00000 1.85758 A3 1.91338 -0.00000 0.00000 -0.00000 -0.00000 1.91338 A4 2.11061 0.00000 0.00000 0.00000 0.00000 2.11061 A5 2.25878 0.00000 0.00000 0.00000 0.00000 2.25878 A6 1.78733 0.00000 0.00000 0.00000 0.00000 1.78734 A7 1.78476 0.00000 0.00000 -0.00000 -0.00000 1.78476 A8 1.96107 0.00000 0.00000 0.00000 0.00000 1.96107 A9 2.01072 -0.00000 0.00000 -0.00000 -0.00000 2.01072 A10 2.12132 0.00000 0.00000 0.00000 0.00000 2.12132 A11 2.15113 0.00000 0.00000 -0.00000 -0.00000 2.15113 A12 1.92858 0.00000 0.00000 0.00000 0.00000 1.92858 A13 2.14607 -0.00000 0.00000 -0.00000 -0.00000 2.14607 A14 2.20848 -0.00000 0.00000 -0.00000 -0.00000 2.20848 A15 1.96939 0.00000 0.00000 0.00000 0.00000 1.96939 A16 1.89858 -0.00000 0.00000 -0.00000 -0.00000 1.89858 A17 1.85784 -0.00000 0.00000 0.00000 0.00000 1.85784 A18 1.92835 -0.00000 0.00000 -0.00000 -0.00000 1.92835 A19 1.91199 -0.00000 0.00000 0.00000 0.00000 1.91199 A20 1.89515 0.00000 0.00000 0.00000 0.00000 1.89515 A21 1.91794 0.00000 0.00000 0.00000 0.00000 1.91794 A22 1.92584 0.00000 0.00000 -0.00000 -0.00000 1.92584 A23 1.87164 0.00000 0.00000 0.00000 0.00000 1.87165 A24 1.90699 -0.00000 0.00000 -0.00000 -0.00000 1.90699 A25 1.91502 -0.00000 0.00000 -0.00000 -0.00000 1.91502 A26 1.92623 -0.00000 0.00000 -0.00000 -0.00000 1.92623 A27 1.94689 0.00000 0.00000 0.00000 0.00000 1.94689 A28 1.92833 -0.00000 0.00000 -0.00000 -0.00000 1.92833 A29 1.88421 -0.00000 0.00000 0.00000 0.00000 1.88421 A30 1.91082 0.00000 0.00000 0.00000 0.00000 1.91082 A31 1.90224 -0.00000 0.00000 -0.00000 -0.00000 1.90224 A32 1.89015 0.00000 0.00000 0.00000 0.00000 1.89015 A33 1.92431 0.00000 0.00000 0.00000 0.00000 1.92431 A34 1.92629 -0.00000 0.00000 -0.00000 -0.00000 1.92629 A35 1.93096 -0.00000 0.00000 -0.00000 -0.00000 1.93096 A36 1.89643 -0.00000 0.00000 0.00000 0.00000 1.89643 A37 1.89567 0.00000 0.00000 0.00000 0.00000 1.89567 A38 1.88930 0.00000 0.00000 0.00000 0.00000 1.88930 A39 1.98177 -0.00000 0.00000 -0.00000 -0.00000 1.98177 A40 2.14274 -0.00000 0.00000 -0.00000 -0.00000 2.14274 A41 2.15838 0.00000 0.00000 0.00000 0.00000 2.15838 A42 1.92822 -0.00000 0.00000 -0.00000 -0.00000 1.92822 A43 2.10590 0.00000 0.00000 0.00000 0.00000 2.10590 A44 2.24879 -0.00000 0.00000 -0.00000 -0.00000 2.24879 A45 1.98955 -0.00000 0.00000 0.00000 0.00000 1.98955 A46 2.08860 0.00000 0.00000 0.00000 0.00000 2.08860 A47 2.20493 -0.00000 0.00000 -0.00000 -0.00000 2.20493 A48 2.11548 -0.00000 0.00000 -0.00000 -0.00000 2.11548 A49 2.09345 0.00000 0.00000 -0.00000 -0.00000 2.09345 A50 2.07426 -0.00000 0.00000 0.00000 0.00000 2.07426 A51 2.10897 -0.00000 0.00000 -0.00000 -0.00000 2.10897 A52 2.09847 -0.00000 0.00000 -0.00000 -0.00000 2.09847 A53 2.07560 0.00000 0.00000 0.00000 0.00000 2.07560 A54 2.09063 0.00000 0.00000 -0.00000 -0.00000 2.09063 A55 2.09951 0.00000 0.00000 0.00000 0.00000 2.09951 A56 2.09301 -0.00000 0.00000 -0.00000 -0.00000 2.09301 A57 2.09417 -0.00000 0.00000 -0.00000 -0.00000 2.09417 A58 2.09597 -0.00000 0.00000 -0.00000 -0.00000 2.09597 A59 2.09304 0.00000 0.00000 0.00000 0.00000 2.09304 A60 2.09057 0.00000 0.00000 -0.00000 -0.00000 2.09057 A61 2.09303 -0.00000 0.00000 -0.00000 -0.00000 2.09303 A62 2.09958 0.00000 0.00000 0.00000 0.00000 2.09958 A63 2.10886 -0.00000 0.00000 -0.00000 -0.00000 2.10886 A64 2.08274 -0.00000 0.00000 -0.00000 -0.00000 2.08274 A65 2.09156 0.00000 0.00000 0.00000 0.00000 2.09156 A66 2.09976 0.00000 0.00000 0.00000 0.00000 2.09976 A67 2.14152 -0.00000 0.00000 -0.00000 -0.00000 2.14152 A68 2.04182 0.00000 0.00000 0.00000 0.00000 2.04182 A69 2.09510 -0.00000 0.00000 -0.00000 -0.00000 2.09510 A70 2.08655 0.00000 0.00000 0.00000 0.00000 2.08655 A71 2.10154 -0.00000 0.00000 -0.00000 -0.00000 2.10154 A72 2.07013 0.00000 0.00000 0.00000 0.00000 2.07013 A73 2.07623 -0.00000 0.00000 -0.00000 -0.00000 2.07623 A74 2.13682 -0.00000 0.00000 0.00000 0.00000 2.13682 A75 2.06226 -0.00000 0.00000 -0.00000 -0.00000 2.06226 A76 2.10090 0.00000 0.00000 0.00000 0.00000 2.10090 A77 2.12003 0.00000 0.00000 0.00000 0.00000 2.12003 A78 2.08259 -0.00000 0.00000 -0.00000 -0.00000 2.08259 A79 2.11945 0.00000 0.00000 0.00000 0.00000 2.11945 A80 2.08114 0.00000 0.00000 -0.00000 -0.00000 2.08114 A81 2.08334 -0.00000 0.00000 -0.00000 -0.00000 2.08334 A82 2.05206 0.00000 0.00000 0.00000 0.00000 2.05206 A83 2.14778 0.00000 0.00000 0.00000 0.00000 2.14778 A84 3.14103 -0.00000 0.00000 0.00000 0.00000 3.14103 A85 3.14245 0.00000 0.00000 0.00000 0.00000 3.14245 D1 0.00082 0.00000 0.00000 -0.00000 -0.00000 0.00082 D2 3.11686 0.00000 0.00000 0.00000 0.00000 3.11686 D3 0.00676 -0.00000 0.00000 -0.00000 -0.00000 0.00676 D4 -3.11186 -0.00000 0.00000 0.00000 0.00000 -3.11186 D5 1.27052 -0.00000 0.00000 0.00000 0.00000 1.27052 D6 -0.83348 0.00000 0.00000 0.00000 0.00000 -0.83348 D7 -2.93207 -0.00000 0.00000 0.00000 0.00000 -2.93207 D8 0.00186 0.00000 0.00000 0.00000 0.00000 0.00187 D9 3.11518 0.00000 0.00000 0.00000 0.00000 3.11518 D10 -0.00285 -0.00000 0.00000 -0.00000 -0.00000 -0.00285 D11 -3.13384 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-0.00000 0.00106 D121 3.13882 -0.00000 0.00000 -0.00000 -0.00000 3.13882 D122 -0.00061 -0.00000 0.00000 -0.00000 -0.00000 -0.00061 D123 -0.00349 -0.00000 0.00000 -0.00000 -0.00000 -0.00349 D124 3.14026 -0.00000 0.00000 -0.00000 -0.00000 3.14026 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000099 0.000006 NO RMS Displacement 0.000015 0.000004 NO Predicted change in Energy=-5.378241D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965002 7.977807 6.696177 2 9 0 -2.000555 10.814031 2.790448 3 9 0 2.384591 9.355879 -0.047434 4 8 0 1.084289 8.430110 4.473324 5 7 0 1.112232 11.209733 5.093615 6 7 0 2.117107 10.937280 5.953589 7 7 0 2.694595 12.634677 4.573025 8 7 0 -0.488042 7.380429 6.491698 9 7 0 3.764719 4.202459 11.976112 10 6 0 3.038850 11.816504 5.601004 11 6 0 1.474416 12.219250 4.280180 12 6 0 -0.110569 10.438701 5.111382 13 6 0 -0.053997 9.196426 4.179092 14 6 0 -1.351649 8.342115 4.377330 15 6 0 -1.365901 7.116376 3.454368 16 6 0 -1.473549 7.894170 5.808170 17 6 0 -2.183208 7.277922 8.052647 18 6 0 -0.863213 7.031636 7.771602 19 6 0 2.980865 4.684898 11.265098 20 6 0 0.124512 6.436284 8.682369 21 6 0 -0.109836 6.366576 10.063975 22 6 0 0.820466 5.791113 10.913781 23 6 0 2.016710 5.277017 10.391876 24 6 0 2.266421 5.348574 9.014409 25 6 0 1.326440 5.923422 8.173221 26 6 0 0.067775 9.647529 2.727444 27 6 0 1.184457 9.289984 1.969983 28 6 0 1.297012 9.716450 0.655297 29 6 0 0.330564 10.498859 0.042113 30 6 0 -0.788113 10.862853 0.785097 31 6 0 -0.898400 10.436318 2.098821 32 1 0 3.991810 11.872397 6.110078 33 1 0 0.826377 12.616676 3.511539 34 1 0 0.907648 7.989447 5.327673 35 1 0 -2.211410 8.975226 4.141365 36 1 0 -2.733401 7.070025 8.959113 37 1 0 -1.019823 6.780980 10.485380 38 1 0 0.631578 5.744537 11.980854 39 1 0 3.191754 4.951497 8.610885 40 1 0 1.515252 5.972334 7.106718 41 1 0 1.959309 8.679504 2.416374 42 1 0 0.452550 10.813419 -0.988217 43 1 0 -1.576572 11.472908 0.358253 44 1 0 -0.940312 11.089424 4.830616 45 1 0 -0.256499 10.114576 6.143206 46 1 0 -0.483919 6.497374 3.634078 47 1 0 -2.259247 6.513439 3.636408 48 1 0 -1.368439 7.423866 2.405819 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.922301 0.000000 3 F 8.717427 5.423033 0.000000 4 O 4.641381 4.246341 4.794277 0.000000 5 N 5.444024 3.892377 5.611244 2.848131 0.000000 6 N 5.927711 5.193823 6.211655 3.089304 1.350393 7 N 7.630548 5.341982 5.674088 4.503489 2.192111 8 N 2.556170 5.270349 7.410444 2.765482 4.379393 9 N 9.349873 12.701485 13.154017 9.019400 10.173807 10 C 7.209802 5.856602 6.195772 4.069354 2.082660 11 C 6.598130 4.033530 5.268354 3.814064 1.346097 12 C 4.088443 3.016563 5.831956 2.422652 1.445700 13 C 4.036670 2.886879 4.882178 1.403391 2.499969 14 C 2.848277 3.008263 5.879264 2.439416 3.847987 15 C 3.715981 3.810017 5.598587 2.961013 5.058048 16 C 1.737811 4.232018 7.163096 2.934549 4.264951 17 C 1.714949 6.342568 9.528589 4.981528 5.922409 18 C 2.543481 6.357040 8.779958 4.077638 5.341394 19 C 8.189726 11.584494 12.253448 7.984473 9.173465 20 C 3.983259 7.641683 9.478474 4.755268 6.053145 21 C 4.700011 8.732633 10.835068 6.077786 7.046567 22 C 6.074502 9.958735 11.631951 6.965156 7.957443 23 C 6.765347 10.226371 11.213904 6.770573 8.005421 24 C 6.297210 9.317511 9.909060 5.613800 7.145486 25 C 4.981830 7.997575 8.971099 4.475640 6.121678 26 C 5.266550 2.375434 3.626658 2.358709 3.021611 27 C 6.424698 3.624939 2.348326 2.648798 3.667114 28 C 7.594727 4.078909 1.344125 4.034507 4.686438 29 C 7.841750 3.617567 2.352329 4.948076 5.160816 30 C 6.928435 2.343892 3.609727 4.798661 4.721754 31 C 5.608102 1.354903 4.068389 3.687029 3.689119 32 H 7.994284 6.931704 6.843316 4.793953 3.124786 33 H 6.784953 3.429438 5.072191 4.303358 2.136391 34 H 4.107355 4.782618 5.739362 0.977393 3.235256 35 H 2.844260 2.291428 6.230101 3.356930 4.116600 36 H 2.449200 7.253073 10.608339 6.045402 6.846031 37 H 4.424271 8.742958 11.364872 6.579645 7.295933 38 H 6.771314 10.820881 12.680479 7.986254 8.805309 39 H 7.122521 9.757401 9.747645 5.801859 7.474030 40 H 4.925763 7.377881 7.961534 3.627831 5.625421 41 H 6.561855 4.514052 2.590116 2.249200 3.779844 42 H 8.875262 4.505112 2.596590 5.992303 6.130329 43 H 7.369719 2.555279 4.509679 5.768242 5.451842 44 H 4.154739 2.315652 6.152684 3.361341 2.072819 45 H 3.493930 3.843430 6.773109 2.724637 2.043143 46 H 4.209977 4.652464 5.472927 2.626609 5.185005 47 H 3.464774 4.390633 6.573841 3.943765 5.962004 48 H 4.611186 3.469975 4.882249 3.361989 5.264101 6 7 8 9 10 6 N 0.000000 7 N 2.262875 0.000000 8 N 4.441571 6.435652 0.000000 9 N 9.183857 11.271786 7.633104 0.000000 10 C 1.321727 1.358182 5.736817 9.957036 0.000000 11 C 2.203814 1.321808 5.670647 11.346444 2.086681 12 C 2.433195 3.602927 3.376505 10.051522 3.472307 13 C 3.300470 4.419447 2.972270 10.015778 4.295619 14 C 4.609961 5.902243 2.478146 10.052635 5.731077 15 C 5.742539 6.941950 3.172654 10.365052 6.789778 16 C 4.708978 6.432061 1.304747 8.894475 5.982422 17 C 6.024090 8.037136 2.306655 7.760792 7.340243 18 C 5.238466 7.367697 1.378609 6.862937 6.544658 19 C 8.249271 10.395421 6.487260 1.163064 9.107421 20 C 5.628112 7.868425 2.462858 5.393499 6.850909 21 C 6.538034 8.792295 3.732573 4.832375 7.715831 22 C 7.264146 9.515877 4.877800 3.510128 8.333796 23 C 7.193542 9.404983 5.090139 2.592299 8.170808 24 C 6.373739 8.543800 4.252008 3.511433 7.354053 25 C 5.539918 7.737842 2.871016 4.834140 6.654102 26 C 4.033761 4.385135 4.429253 11.351390 4.667878 27 C 4.410503 4.499257 5.185515 11.517955 4.796498 28 C 5.498625 5.081130 6.535058 12.831778 5.648385 29 C 6.191083 5.538911 7.210539 13.923305 6.322364 30 C 5.929515 5.442152 6.691982 13.795940 6.224794 31 C 4.919703 4.885088 5.366956 12.576428 5.447214 32 H 2.100819 2.150900 6.355508 9.658668 1.081856 33 H 3.232641 2.148794 6.166631 12.291538 3.146614 34 H 3.247195 5.033968 1.916719 8.167367 4.388974 35 H 5.086243 6.135698 3.322265 10.948821 6.145619 36 H 6.893204 8.925595 3.350540 7.716916 8.192975 37 H 6.903064 9.111455 4.073282 5.635858 8.104718 38 H 8.093164 10.325018 5.836139 3.492077 9.130511 39 H 6.636692 8.693833 4.891989 3.494868 7.497406 40 H 5.132507 7.224768 2.524712 5.648324 6.224376 41 H 4.199326 4.564558 4.928021 10.709436 4.598701 42 H 7.139662 6.266671 8.283675 14.924782 7.149334 43 H 6.725916 6.112028 7.453351 14.709299 6.993327 44 H 3.260679 3.958119 4.089057 10.982974 4.117751 45 H 2.519287 4.186327 2.765975 9.227466 3.748316 46 H 5.644310 6.975031 2.990952 9.638833 6.676215 47 H 6.640193 7.930155 3.470089 10.544168 7.749321 48 H 6.089316 6.953961 4.179879 11.327722 6.994903 11 12 13 14 15 11 C 0.000000 12 C 2.524565 0.000000 13 C 3.388765 1.554223 0.000000 14 C 4.798776 2.544559 1.566221 0.000000 15 C 5.898193 3.919106 2.563772 1.534438 0.000000 16 C 5.452666 2.969489 2.522874 1.504267 2.481318 17 C 7.212935 4.789300 4.818571 3.915603 4.673142 18 C 6.675767 4.387634 4.271683 3.671104 4.347228 19 C 10.383878 8.973930 8.931727 8.921169 9.263583 20 C 7.392172 5.369037 5.284861 4.934025 5.478673 21 C 8.379495 6.411738 6.530162 6.146770 6.769550 22 C 9.260305 7.492312 7.597162 7.345126 7.885390 23 C 9.265069 7.684524 7.632056 7.544232 7.934376 24 C 8.381311 6.840548 6.600802 6.599562 6.872623 25 C 7.403723 5.641595 5.345206 5.237463 5.562321 26 C 3.317133 2.518117 1.524993 2.537911 2.998430 27 C 3.741882 3.586785 2.534302 3.622929 3.665010 28 C 4.408543 4.728596 3.809564 4.770506 4.656853 29 C 4.714802 5.088782 4.354173 5.125963 5.095358 30 C 4.378864 4.399513 3.851637 4.424459 4.636263 31 C 3.683399 3.113873 2.564737 3.127734 3.616362 32 H 3.131471 4.458968 5.220927 6.634595 7.640523 33 H 1.081069 2.860235 3.594273 4.874963 5.921372 34 H 4.394280 2.661276 1.923746 2.476278 3.072548 35 H 4.912053 2.737922 2.169051 1.093480 2.154570 36 H 8.130968 5.747369 5.877872 4.951786 5.672250 37 H 8.619774 6.563956 6.821764 6.313123 7.047510 38 H 10.096171 8.353179 8.558799 8.276121 8.864131 39 H 8.632757 7.298032 6.942270 7.075435 7.214471 40 H 6.856744 5.154910 4.629072 4.613517 4.790568 41 H 4.029726 3.826517 2.725396 3.862852 3.818091 42 H 5.547664 6.136988 5.438046 6.176696 6.058998 43 H 5.024646 5.080451 4.701002 5.099553 5.348802 44 H 2.722204 1.091211 2.189401 2.814671 4.226144 45 H 3.300997 1.091336 2.177555 2.731169 4.177298 46 H 6.082136 4.225621 2.786890 2.169896 1.092406 47 H 6.849157 4.711692 3.515118 2.171809 1.093040 48 H 5.881390 4.241642 2.830940 2.174930 1.092708 16 17 18 19 20 16 C 0.000000 17 C 2.433321 0.000000 18 C 2.229695 1.371871 0.000000 19 C 7.740755 6.611449 5.699879 0.000000 20 C 3.597256 2.535839 1.469538 4.230436 0.000000 21 C 4.722831 3.029004 2.502969 3.717952 1.403073 22 C 5.979349 4.406671 3.774514 2.452439 2.424829 23 C 6.327855 5.207200 4.270653 1.429236 2.801201 24 C 5.545034 4.944347 3.764555 2.452854 2.425106 25 C 4.161400 3.763886 2.486768 3.718974 1.402459 26 C 3.865336 6.248179 5.757878 10.295889 6.765829 27 C 4.872882 7.237980 6.553768 10.527728 7.370429 28 C 6.127708 8.531068 7.906743 11.862535 8.750321 29 C 6.579259 8.992338 8.555218 12.914396 9.549922 30 C 5.874876 8.222852 7.968383 12.735884 9.099138 31 C 4.533495 6.861066 6.616157 11.495571 7.771082 32 H 6.766652 7.938111 7.054422 8.902605 7.150104 33 H 5.732908 7.627684 7.224647 11.299230 8.088717 34 H 2.431061 4.181524 3.166408 7.104314 3.778836 35 H 2.119283 4.263773 4.332874 9.803785 5.702936 36 H 3.492117 1.080562 2.215685 6.607513 2.940388 37 H 4.829218 2.742008 2.729825 4.583341 2.163138 38 H 6.866913 5.070020 4.648529 2.674750 3.408171 39 H 6.187049 5.883375 4.634019 2.675892 3.408471 40 H 3.783201 4.034594 2.687245 4.593216 2.152228 41 H 4.889330 7.133894 6.273800 9.762190 6.903710 42 H 7.643478 10.059035 9.631591 13.931794 10.620130 43 H 6.520704 8.784624 8.671305 13.631088 9.876851 44 H 3.383726 5.143328 5.012084 9.889193 6.133642 45 H 2.554146 3.924892 3.538968 8.136074 4.485795 46 H 2.767143 4.797977 4.189082 8.574512 5.085191 47 H 2.690779 4.482564 4.395142 9.433941 5.581217 48 H 3.436310 5.707172 5.403770 10.242324 6.526814 21 22 23 24 25 21 C 0.000000 22 C 1.385203 0.000000 23 C 2.411816 1.402741 0.000000 24 C 2.790074 2.427806 1.401745 0.000000 25 C 2.415414 2.790016 2.411793 1.386223 0.000000 26 C 8.038712 9.080451 9.035665 7.927231 6.716375 27 C 8.702541 9.610729 9.366153 8.144280 7.059324 28 C 10.085836 10.994173 10.725087 9.481184 8.420635 29 C 10.849306 11.857320 11.714449 10.524974 9.383033 30 C 10.333158 11.441168 11.461187 10.366245 9.135299 31 C 8.979327 10.111179 10.192693 9.150223 7.887615 32 H 7.922806 8.373469 8.107640 7.346588 6.837474 33 H 9.103553 10.068840 10.130475 9.229335 8.171964 34 H 5.108967 6.003738 5.850935 4.734184 3.541326 35 H 6.804335 8.074433 8.403728 7.546531 6.171365 36 H 2.932347 4.252801 5.275533 5.288163 4.291228 37 H 1.085076 2.133079 3.389864 3.874911 3.403885 38 H 2.147336 1.084662 2.159171 3.410175 3.874649 39 H 3.874843 3.410468 2.158383 1.084778 2.148391 40 H 3.397309 3.874184 3.395171 2.143039 1.084191 41 H 8.253290 9.046860 8.671149 7.397532 6.413875 42 H 11.926510 12.923486 12.751661 11.541542 10.421502 43 H 11.064673 12.224883 12.327787 11.278524 10.014889 44 H 7.098101 8.256957 8.570628 7.793883 6.557343 45 H 5.425997 6.527677 6.827932 6.109313 4.918580 46 H 6.442098 7.429287 7.308232 6.150779 4.920430 47 H 6.779024 7.935146 8.090049 7.124709 5.812739 48 H 7.832579 8.935469 8.935620 7.822564 6.540384 26 27 28 29 30 26 C 0.000000 27 C 1.395910 0.000000 28 C 2.410304 1.386701 0.000000 29 C 2.829280 2.430473 1.386428 0.000000 30 C 2.445868 2.787276 2.383030 1.391386 0.000000 31 C 1.396727 2.380961 2.724299 2.396730 1.385629 32 H 5.638288 5.629429 6.454818 7.218832 7.226497 33 H 3.163244 3.683951 4.097673 4.094862 3.621596 34 H 3.196219 3.611385 4.996522 5.879398 5.636228 35 H 2.765112 4.043004 5.001110 5.058355 4.105295 36 H 7.302315 8.314191 9.602142 10.032830 9.218689 37 H 8.341795 9.146909 10.517377 11.167274 10.526674 38 H 10.058668 10.634538 12.020280 12.854094 12.391838 39 H 8.150266 8.182499 9.464999 10.601108 10.584254 40 H 5.897482 6.123910 7.462363 8.473581 8.317786 41 H 2.147496 1.082750 2.148322 3.405875 3.869937 42 H 3.913246 3.406977 2.148860 1.084163 2.164793 43 H 3.413056 3.871190 3.380956 2.164690 1.084449 44 H 2.742011 3.991972 4.931932 4.989354 4.054716 45 H 3.462761 4.491335 5.717433 6.141307 5.436162 46 H 3.324128 3.653952 4.733635 5.438518 5.221746 47 H 4.007963 4.727078 5.638552 5.958997 5.404777 48 H 2.666614 3.192120 3.927453 4.234300 3.845796 31 32 33 34 35 31 C 0.000000 32 H 6.485881 0.000000 33 H 3.118427 4.162490 0.000000 34 H 4.435591 5.020110 4.971539 0.000000 35 H 2.833861 7.123858 4.783825 3.479599 0.000000 36 H 7.858928 8.741180 8.550638 5.223977 5.207011 37 H 9.149350 8.377484 9.278915 5.637152 6.817707 38 H 11.045732 9.127312 10.908416 7.027137 8.943015 39 H 9.445612 7.402228 9.505436 5.022525 8.084626 40 H 7.129649 6.475907 7.585984 2.757341 5.630159 41 H 3.369531 5.288580 4.240784 3.171408 4.523045 42 H 3.390734 8.002100 4.862025 6.933427 6.065331 43 H 2.136356 8.015608 4.126207 6.557514 4.577485 44 H 2.809093 5.155181 2.682098 3.643059 2.561364 45 H 4.107627 4.597734 3.789300 2.556659 3.021118 46 H 4.247832 7.419811 6.259213 2.651605 3.062893 47 H 4.427759 8.597277 6.840041 3.881778 2.513497 48 H 3.064318 7.889437 5.745007 3.746690 2.475770 36 37 38 39 40 36 H 0.000000 37 H 2.312875 0.000000 38 H 4.712846 2.457189 0.000000 39 H 6.302133 4.959649 4.305822 0.000000 40 H 4.763124 4.300683 4.958828 2.472910 0.000000 41 H 8.210930 8.808432 10.092382 7.334093 5.433717 42 H 11.095614 12.250383 13.925603 11.576188 9.491755 43 H 9.731311 11.175100 13.144391 11.548665 9.238911 44 H 6.034503 7.109527 9.064467 8.308944 6.115149 45 H 4.830493 5.527205 7.346023 6.681113 4.607128 46 H 5.808966 6.878078 8.454570 6.377218 4.041235 47 H 5.372690 6.965355 8.864415 7.543109 5.155840 48 H 6.703282 8.112591 9.924792 8.087695 5.702725 41 42 43 44 45 41 H 0.000000 42 H 4.291289 0.000000 43 H 4.953930 2.522943 0.000000 44 H 4.477061 5.989579 4.533643 0.000000 45 H 4.567112 7.200578 6.087145 1.772236 0.000000 46 H 3.494833 6.393030 6.056472 4.767275 4.408127 47 H 4.896583 6.872468 5.984035 4.909721 4.823196 48 H 3.556774 5.130745 4.542090 4.415794 4.737550 46 47 48 46 H 0.000000 47 H 1.775401 0.000000 48 H 1.774650 1.771091 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2295883 0.0722156 0.0655256 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2349617539 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-53453.chk" B after Tr= 0.000008 0.000005 -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= 40649283. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 1889. Iteration 1 A*A^-1 deviation from orthogonality is 2.19D-15 for 2752 2735. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 1889. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2438 611. Error on total polarization charges = 0.00935 SCF Done: E(RAPF) = -1794.20712089 A.U. after 3 cycles NFock= 3 Conv=0.67D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000027 0.000000215 0.000000036 2 9 0.000000187 0.000000854 0.000000416 3 9 -0.000000068 0.000000699 0.000000133 4 8 -0.000000063 0.000000153 -0.000000104 5 7 0.000000453 -0.000000120 0.000000491 6 7 0.000000277 -0.000000323 0.000000448 7 7 0.000000548 -0.000000182 0.000000633 8 7 -0.000000023 -0.000000168 -0.000000132 9 7 -0.000000434 -0.000001649 -0.000000859 10 6 0.000000452 -0.000000438 0.000000483 11 6 0.000000451 0.000000107 0.000000619 12 6 0.000000340 0.000000223 0.000000350 13 6 0.000000096 0.000000205 0.000000236 14 6 -0.000000072 0.000000354 -0.000000003 15 6 -0.000000294 0.000000610 -0.000000200 16 6 -0.000000232 0.000000274 -0.000000033 17 6 -0.000000062 -0.000000109 -0.000000196 18 6 -0.000000148 -0.000000200 -0.000000221 19 6 -0.000000291 -0.000001489 -0.000000663 20 6 -0.000000226 -0.000000531 -0.000000438 21 6 -0.000000200 -0.000000765 -0.000000425 22 6 -0.000000409 -0.000000981 -0.000000448 23 6 -0.000000313 -0.000001120 -0.000000652 24 6 -0.000000333 -0.000000893 -0.000000746 25 6 -0.000000375 -0.000000571 -0.000000493 26 6 0.000000156 0.000000502 0.000000243 27 6 0.000000061 0.000000469 0.000000101 28 6 0.000000044 0.000000775 0.000000067 29 6 0.000000130 0.000000948 0.000000429 30 6 0.000000220 0.000000985 0.000000466 31 6 0.000000144 0.000000860 0.000000211 32 1 0.000000506 -0.000000654 0.000000506 33 1 0.000000537 0.000000280 0.000000731 34 1 -0.000000089 -0.000000065 -0.000000112 35 1 0.000000044 0.000000588 0.000000179 36 1 -0.000000138 -0.000000184 -0.000000216 37 1 -0.000000100 -0.000000741 -0.000000270 38 1 -0.000000225 -0.000001227 -0.000000480 39 1 -0.000000390 -0.000000965 -0.000000712 40 1 -0.000000292 -0.000000463 -0.000000465 41 1 -0.000000046 0.000000289 0.000000027 42 1 0.000000156 0.000001133 0.000000430 43 1 0.000000305 0.000001175 0.000000580 44 1 0.000000360 0.000000260 0.000000554 45 1 0.000000249 -0.000000031 0.000000297 46 1 -0.000000309 0.000000437 -0.000000333 47 1 -0.000000321 0.000000691 -0.000000300 48 1 -0.000000239 0.000000781 -0.000000167 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001649 RMS 0.000000498 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 0.000000048 Search for a local minimum. Step number 153 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 153 DE= 1.14D-11 DEPred=-5.38D-12 R=-2.11D+00 Trust test=-2.11D+00 RLast= 4.46D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 -1 ITU= 0 -1 -1 0 -1 -1 -1 -1 0 -1 0 0 -1 0 -1 -1 -1 0 -1 0 ITU= 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 0 -1 -1 0 -1 -1 0 ITU= 0 -1 0 -1 0 0 -1 -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 -1 Eigenvalues --- 0.00222 0.00286 0.00302 0.00402 0.00504 Eigenvalues --- 0.00813 0.00948 0.01268 0.01473 0.01637 Eigenvalues --- 0.01795 0.01929 0.02049 0.02068 0.02079 Eigenvalues --- 0.02129 0.02143 0.02154 0.02175 0.02186 Eigenvalues --- 0.02195 0.02202 0.02213 0.02229 0.02234 Eigenvalues --- 0.02255 0.02268 0.02290 0.02305 0.02413 Eigenvalues --- 0.02476 0.02502 0.03123 0.04586 0.04694 Eigenvalues --- 0.04884 0.05088 0.05497 0.05563 0.05582 Eigenvalues --- 0.05801 0.06104 0.06284 0.06627 0.07318 Eigenvalues --- 0.07400 0.08459 0.08638 0.09900 0.12600 Eigenvalues --- 0.15078 0.15507 0.15784 0.15944 0.15959 Eigenvalues --- 0.15994 0.16001 0.16002 0.16011 0.16021 Eigenvalues --- 0.16026 0.16121 0.16191 0.16967 0.18637 Eigenvalues --- 0.19119 0.19349 0.20690 0.21998 0.22062 Eigenvalues --- 0.22355 0.22818 0.23015 0.23409 0.23760 Eigenvalues --- 0.23982 0.24477 0.24678 0.24852 0.24981 Eigenvalues --- 0.25087 0.25173 0.25808 0.26404 0.26583 Eigenvalues --- 0.27226 0.28521 0.29405 0.30088 0.31096 Eigenvalues --- 0.32188 0.33623 0.34445 0.34502 0.34532 Eigenvalues --- 0.34671 0.34741 0.34816 0.34997 0.35354 Eigenvalues --- 0.35415 0.35439 0.35466 0.35496 0.35577 Eigenvalues --- 0.35686 0.35982 0.36126 0.36543 0.37110 Eigenvalues --- 0.39627 0.40892 0.41299 0.42137 0.42340 Eigenvalues --- 0.42872 0.44216 0.45320 0.45568 0.46570 Eigenvalues --- 0.46785 0.46879 0.47225 0.47366 0.47549 Eigenvalues --- 0.47935 0.48504 0.49181 0.51298 0.51475 Eigenvalues --- 0.52637 0.53756 0.54057 0.56218 0.59269 Eigenvalues --- 0.65091 0.67583 1.26679 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 153 152 151 150 149 148 147 146 145 144 RFO step: Lambda=-3.19093583D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.21648124D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001916 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28399 -0.00000 0.00000 -0.00000 -0.00000 3.28399 R2 3.24078 -0.00000 0.00000 -0.00000 -0.00000 3.24078 R3 2.56039 0.00000 0.00000 0.00000 0.00000 2.56039 R4 2.54003 -0.00000 0.00000 -0.00000 -0.00000 2.54003 R5 2.65202 -0.00000 0.00000 -0.00000 -0.00000 2.65202 R6 1.84701 0.00000 0.00000 -0.00000 -0.00000 1.84701 R7 2.55187 -0.00000 0.00000 -0.00000 -0.00000 2.55187 R8 2.54375 0.00000 0.00000 0.00000 0.00000 2.54375 R9 2.73198 -0.00000 0.00000 -0.00000 -0.00000 2.73198 R10 2.49770 0.00000 0.00000 0.00000 0.00000 2.49770 R11 2.56659 0.00000 0.00000 0.00000 0.00000 2.56659 R12 2.49785 -0.00000 0.00000 -0.00000 -0.00000 2.49785 R13 2.46561 0.00000 0.00000 0.00000 0.00000 2.46561 R14 2.60519 -0.00000 0.00000 0.00000 0.00000 2.60519 R15 2.19787 0.00000 0.00000 0.00000 0.00000 2.19787 R16 2.04441 0.00000 0.00000 0.00000 0.00000 2.04441 R17 2.04293 -0.00000 0.00000 -0.00000 -0.00000 2.04293 R18 2.93706 0.00000 0.00000 0.00000 0.00000 2.93706 R19 2.06209 -0.00000 0.00000 -0.00000 -0.00000 2.06209 R20 2.06233 -0.00000 0.00000 -0.00000 -0.00000 2.06233 R21 2.95973 0.00000 0.00000 0.00000 0.00000 2.95973 R22 2.88182 0.00000 0.00000 0.00000 0.00000 2.88182 R23 2.89967 0.00000 0.00000 0.00000 0.00000 2.89967 R24 2.84265 0.00000 0.00000 0.00000 0.00000 2.84265 R25 2.06638 -0.00000 0.00000 -0.00000 -0.00000 2.06638 R26 2.06435 0.00000 0.00000 0.00000 0.00000 2.06435 R27 2.06555 -0.00000 0.00000 -0.00000 -0.00000 2.06555 R28 2.06492 0.00000 0.00000 0.00000 0.00000 2.06492 R29 2.59246 -0.00000 0.00000 0.00000 0.00000 2.59246 R30 2.04197 -0.00000 0.00000 -0.00000 -0.00000 2.04197 R31 2.77702 -0.00000 0.00000 -0.00000 -0.00000 2.77702 R32 2.70086 0.00000 0.00000 0.00000 0.00000 2.70086 R33 2.65142 -0.00000 0.00000 0.00000 0.00000 2.65142 R34 2.65026 -0.00000 0.00000 -0.00000 -0.00000 2.65026 R35 2.61765 0.00000 0.00000 -0.00000 -0.00000 2.61765 R36 2.05050 -0.00000 0.00000 -0.00000 -0.00000 2.05050 R37 2.65080 0.00000 0.00000 0.00000 0.00000 2.65080 R38 2.04971 0.00000 0.00000 0.00000 0.00000 2.04971 R39 2.64891 0.00000 0.00000 0.00000 0.00000 2.64891 R40 2.61958 0.00000 0.00000 0.00000 0.00000 2.61958 R41 2.04993 0.00000 0.00000 0.00000 0.00000 2.04993 R42 2.04882 -0.00000 0.00000 -0.00000 -0.00000 2.04882 R43 2.63789 0.00000 0.00000 0.00000 0.00000 2.63789 R44 2.63943 0.00000 0.00000 0.00000 0.00000 2.63943 R45 2.62049 0.00000 0.00000 0.00000 0.00000 2.62049 R46 2.04610 0.00000 0.00000 0.00000 0.00000 2.04610 R47 2.61997 -0.00000 0.00000 -0.00000 -0.00000 2.61997 R48 2.62934 -0.00000 0.00000 -0.00000 -0.00000 2.62934 R49 2.04877 -0.00000 0.00000 -0.00000 -0.00000 2.04877 R50 2.61846 -0.00000 0.00000 -0.00000 -0.00000 2.61846 R51 2.04931 -0.00000 0.00000 -0.00000 -0.00000 2.04931 A1 1.56409 -0.00000 0.00000 0.00000 0.00000 1.56409 A2 1.85758 -0.00000 0.00000 -0.00000 -0.00000 1.85758 A3 1.91338 0.00000 0.00000 0.00000 0.00000 1.91338 A4 2.11061 -0.00000 0.00000 -0.00000 -0.00000 2.11061 A5 2.25878 -0.00000 0.00000 -0.00000 -0.00000 2.25878 A6 1.78734 -0.00000 0.00000 -0.00000 -0.00000 1.78733 A7 1.78476 -0.00000 0.00000 0.00000 0.00000 1.78476 A8 1.96107 -0.00000 0.00000 -0.00000 -0.00000 1.96107 A9 2.01072 0.00000 0.00000 0.00000 0.00000 2.01072 A10 2.12132 -0.00000 0.00000 -0.00000 -0.00000 2.12132 A11 2.15113 0.00000 0.00000 0.00000 0.00000 2.15113 A12 1.92858 -0.00000 0.00000 -0.00000 -0.00000 1.92858 A13 2.14607 0.00000 0.00000 0.00000 0.00000 2.14607 A14 2.20848 0.00000 0.00000 0.00000 0.00000 2.20848 A15 1.96939 -0.00000 0.00000 -0.00000 -0.00000 1.96939 A16 1.89858 0.00000 0.00000 0.00000 0.00000 1.89858 A17 1.85784 0.00000 0.00000 -0.00000 -0.00000 1.85784 A18 1.92835 0.00000 0.00000 0.00000 0.00000 1.92835 A19 1.91199 0.00000 0.00000 -0.00000 -0.00000 1.91199 A20 1.89515 -0.00000 0.00000 -0.00000 -0.00000 1.89515 A21 1.91794 -0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000124 0.000006 NO RMS Displacement 0.000019 0.000004 NO Predicted change in Energy=-7.888307D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965008 7.977802 6.696178 2 9 0 -2.000554 10.814039 2.790448 3 9 0 2.384587 9.355869 -0.047434 4 8 0 1.084284 8.430106 4.473322 5 7 0 1.112239 11.209729 5.093613 6 7 0 2.117116 10.937272 5.953584 7 7 0 2.694607 12.634664 4.573014 8 7 0 -0.488045 7.380432 6.491700 9 7 0 3.764727 4.202476 11.976115 10 6 0 3.038862 11.816491 5.600994 11 6 0 1.474424 12.219242 4.280175 12 6 0 -0.110564 10.438700 5.111384 13 6 0 -0.053999 9.196426 4.179093 14 6 0 -1.351654 8.342119 4.377333 15 6 0 -1.365912 7.116381 3.454369 16 6 0 -1.473553 7.894172 5.808173 17 6 0 -2.183213 7.277916 8.052646 18 6 0 -0.863216 7.031635 7.771603 19 6 0 2.980870 4.684911 11.265100 20 6 0 0.124510 6.436285 8.682370 21 6 0 -0.109852 6.366546 10.063972 22 6 0 0.820451 5.791087 10.913778 23 6 0 2.016713 5.277026 10.391877 24 6 0 2.266437 5.348613 9.014415 25 6 0 1.326454 5.923456 8.173226 26 6 0 0.067772 9.647529 2.727445 27 6 0 1.184453 9.289980 1.969983 28 6 0 1.297009 9.716445 0.655298 29 6 0 0.330564 10.498858 0.042113 30 6 0 -0.788111 10.862857 0.785098 31 6 0 -0.898399 10.436321 2.098822 32 1 0 3.991824 11.872379 6.110063 33 1 0 0.826384 12.616670 3.511536 34 1 0 0.907645 7.989445 5.327672 35 1 0 -2.211412 8.975234 4.141370 36 1 0 -2.733407 7.070016 8.959111 37 1 0 -1.019853 6.780922 10.485375 38 1 0 0.631551 5.744486 11.980848 39 1 0 3.191783 4.951562 8.610894 40 1 0 1.515278 5.972391 7.106726 41 1 0 1.959303 8.679496 2.416375 42 1 0 0.452551 10.813418 -0.988216 43 1 0 -1.576567 11.472915 0.358254 44 1 0 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6.342575 9.528588 4.981530 5.922418 18 C 2.543481 6.357045 8.779956 4.077639 5.341397 19 C 8.189727 11.584495 12.253442 7.984470 9.173455 20 C 3.983259 7.641686 9.478470 4.755268 6.053144 21 C 4.700010 8.732646 10.835073 6.077796 7.046587 22 C 6.074502 9.958745 11.631955 6.965163 7.957458 23 C 6.765347 10.226372 11.213899 6.770571 8.005413 24 C 6.297212 9.317503 9.909045 5.613787 7.145456 25 C 4.981832 7.997567 8.971085 4.475626 6.121648 26 C 5.266554 2.375434 3.626658 2.358708 3.021610 27 C 6.424699 3.624940 2.348326 2.648796 3.667112 28 C 7.594729 4.078909 1.344125 4.034505 4.686436 29 C 7.841754 3.617567 2.352329 4.948075 5.160814 30 C 6.928441 2.343892 3.609727 4.798660 4.721753 31 C 5.608108 1.354903 4.068389 3.687030 3.689119 32 H 7.994296 6.931704 6.843304 4.793950 3.124786 33 H 6.784961 3.429435 5.072187 4.303356 2.136391 34 H 4.107357 4.782620 5.739359 0.977393 3.235254 35 H 2.844261 2.291432 6.230102 3.356929 4.116600 36 H 2.449199 7.253081 10.608338 6.045404 6.846041 37 H 4.424269 8.742980 11.364886 6.579664 7.295974 38 H 6.771312 10.820896 12.680488 7.986267 8.805335 39 H 7.122523 9.757386 9.747622 5.801837 7.473982 40 H 4.925767 7.377865 7.961510 3.627801 5.625369 41 H 6.561854 4.514052 2.590116 2.249196 3.779841 42 H 8.875266 4.505112 2.596590 5.992301 6.130326 43 H 7.369727 2.555279 4.509679 5.768241 5.451841 44 H 4.154746 2.315659 6.152689 3.361341 2.072819 45 H 3.493943 3.843437 6.773107 2.724635 2.043143 46 H 4.209973 4.652464 5.472923 2.626608 5.185003 47 H 3.464765 4.390637 6.573841 3.943764 5.962005 48 H 4.611181 3.469975 4.882251 3.361991 5.264101 6 7 8 9 10 6 N 0.000000 7 N 2.262876 0.000000 8 N 4.441570 6.435649 0.000000 9 N 9.183843 11.271772 7.633104 0.000000 10 C 1.321727 1.358182 5.736816 9.957021 0.000000 11 C 2.203814 1.321808 5.670645 11.346432 2.086681 12 C 2.433194 3.602927 3.376502 10.051512 3.472307 13 C 3.300470 4.419444 2.972269 10.015775 4.295618 14 C 4.609962 5.902242 2.478147 10.052635 5.731076 15 C 5.742540 6.941946 3.172657 10.365058 6.789776 16 C 4.708981 6.432063 1.304747 8.894476 5.982424 17 C 6.024100 8.037146 2.306654 7.760794 7.340254 18 C 5.238471 7.367700 1.378609 6.862938 6.544663 19 C 8.249260 10.395409 6.487260 1.163064 9.107409 20 C 5.628112 7.868424 2.462858 5.393499 6.850909 21 C 6.538059 8.792321 3.732575 4.832375 7.715859 22 C 7.264164 9.515896 4.877802 3.510129 8.333818 23 C 7.193533 9.404974 5.090139 2.592299 8.170800 24 C 6.373703 8.543764 4.252006 3.511434 7.354015 25 C 5.539884 7.737808 2.871013 4.834140 6.654065 26 C 4.033760 4.385129 4.429253 11.351386 4.667874 27 C 4.410499 4.499249 5.185513 11.517950 4.796491 28 C 5.498621 5.081120 6.535057 12.831772 5.648376 29 C 6.191079 5.538901 7.210539 13.923300 6.322356 30 C 5.929514 5.442144 6.691983 13.795936 6.224789 31 C 4.919703 4.885082 5.366957 12.576426 5.447211 32 H 2.100819 2.150900 6.355507 9.658652 1.081856 33 H 3.232641 2.148794 6.166628 12.291526 3.146614 34 H 3.247195 5.033965 1.916718 8.167364 4.388972 35 H 5.086244 6.135696 3.322264 10.948821 6.145619 36 H 6.893217 8.925608 3.350540 7.716920 8.192989 37 H 6.903112 9.111504 4.073287 5.635857 8.104771 38 H 8.093197 10.325054 5.836142 3.492078 9.130549 39 H 6.636635 8.693774 4.891986 3.494869 7.497342 40 H 5.132445 7.224707 2.524706 5.648324 6.224311 41 H 4.199322 4.564550 4.928018 10.709430 4.598694 42 H 7.139658 6.266661 8.283675 14.924776 7.149325 43 H 6.725915 6.112021 7.453353 14.709296 6.993322 44 H 3.260679 3.958120 4.089052 10.982962 4.117752 45 H 2.519286 4.186327 2.765971 9.227453 3.748316 46 H 5.644309 6.975026 2.990956 9.638841 6.676211 47 H 6.640194 7.930152 3.470091 10.544174 7.749319 48 H 6.089318 6.953957 4.179882 11.327729 6.994902 11 12 13 14 15 11 C 0.000000 12 C 2.524565 0.000000 13 C 3.388763 1.554224 0.000000 14 C 4.798775 2.544560 1.566221 0.000000 15 C 5.898190 3.919107 2.563772 1.534438 0.000000 16 C 5.452667 2.969490 2.522875 1.504267 2.481318 17 C 7.212943 4.789306 4.818573 3.915603 4.673138 18 C 6.675770 4.387635 4.271683 3.671105 4.347228 19 C 10.383867 8.973922 8.931723 8.921169 9.263588 20 C 7.392170 5.369034 5.284860 4.934025 5.478674 21 C 8.379516 6.411752 6.530171 6.146773 6.769548 22 C 9.260321 7.492321 7.597169 7.345129 7.885389 23 C 9.265061 7.684517 7.632053 7.544232 7.934381 24 C 8.381280 6.840524 6.600790 6.599560 6.872632 25 C 7.403692 5.641571 5.345192 5.237460 5.562329 26 C 3.317129 2.518118 1.524994 2.537912 2.998430 27 C 3.741877 3.586785 2.534301 3.622929 3.665010 28 C 4.408538 4.728596 3.809564 4.770507 4.656853 29 C 4.714796 5.088784 4.354173 5.125964 5.095358 30 C 4.378859 4.399515 3.851638 4.424461 4.636264 31 C 3.683395 3.113875 2.564738 3.127737 3.616363 32 H 3.131471 4.458967 5.220925 6.634595 7.640521 33 H 1.081069 2.860235 3.594270 4.874961 5.921369 34 H 4.394278 2.661274 1.923745 2.476278 3.072550 35 H 4.912051 2.737923 2.169051 1.093480 2.154571 36 H 8.130978 5.747376 5.877875 4.951785 5.672246 37 H 8.619817 6.563987 6.821783 6.313129 7.047505 38 H 10.096200 8.353197 8.558810 8.276124 8.864129 39 H 8.632706 7.297996 6.942249 7.075431 7.214483 40 H 6.856691 5.154869 4.629046 4.613512 4.790582 41 H 4.029722 3.826516 2.725395 3.862850 3.818090 42 H 5.547658 6.136990 5.438046 6.176698 6.058998 43 H 5.024641 5.080454 4.701003 5.099556 5.348803 44 H 2.722205 1.091211 2.189402 2.814671 4.226144 45 H 3.300998 1.091336 2.177555 2.731171 4.177300 46 H 6.082132 4.225620 2.786888 2.169895 1.092406 47 H 6.849155 4.711693 3.515118 2.171810 1.093040 48 H 5.881388 4.241644 2.830941 2.174930 1.092708 16 17 18 19 20 16 C 0.000000 17 C 2.433321 0.000000 18 C 2.229695 1.371871 0.000000 19 C 7.740755 6.611451 5.699880 0.000000 20 C 3.597256 2.535839 1.469537 4.230437 0.000000 21 C 4.722833 3.029002 2.502969 3.717952 1.403073 22 C 5.979350 4.406669 3.774514 2.452440 2.424829 23 C 6.327856 5.207201 4.270654 1.429236 2.801202 24 C 5.545033 4.944350 3.764555 2.452855 2.425106 25 C 4.161398 3.763889 2.486768 3.718974 1.402459 26 C 3.865337 6.248181 5.757879 10.295886 6.765829 27 C 4.872881 7.237981 6.553767 10.527723 7.370427 28 C 6.127709 8.531069 7.906743 11.862530 8.750320 29 C 6.579260 8.992340 8.555218 12.914392 9.549921 30 C 5.874879 8.222857 7.968385 12.735881 9.099139 31 C 4.533498 6.861071 6.616160 11.495569 7.771083 32 H 6.766654 7.938124 7.054427 8.902591 7.150105 33 H 5.732908 7.627690 7.224648 11.299220 8.088715 34 H 2.431061 4.181526 3.166409 7.104312 3.778836 35 H 2.119283 4.263773 4.332874 9.803784 5.702935 36 H 3.492116 1.080562 2.215685 6.607517 2.940390 37 H 4.829222 2.742003 2.729826 4.583341 2.163138 38 H 6.866915 5.070017 4.648529 2.674751 3.408171 39 H 6.187048 5.883378 4.634019 2.675892 3.408471 40 H 3.783199 4.034600 2.687247 4.593216 2.152228 41 H 4.889328 7.133892 6.273797 9.762184 6.903706 42 H 7.643480 10.059037 9.631592 13.931789 10.620129 43 H 6.520708 8.784629 8.671308 13.631087 9.876852 44 H 3.383725 5.143331 5.012082 9.889182 6.133637 45 H 2.554148 3.924900 3.538969 8.136063 4.485790 46 H 2.767144 4.797975 4.189083 8.574520 5.085194 47 H 2.690778 4.482558 4.395141 9.433947 5.581218 48 H 3.436310 5.707168 5.403770 10.242330 6.526816 21 22 23 24 25 21 C 0.000000 22 C 1.385203 0.000000 23 C 2.411816 1.402741 0.000000 24 C 2.790073 2.427806 1.401745 0.000000 25 C 2.415414 2.790016 2.411793 1.386223 0.000000 26 C 8.038721 9.080458 9.035662 7.927219 6.716363 27 C 8.702548 9.610734 9.366149 8.144267 7.059310 28 C 10.085843 10.994179 10.725083 9.481170 8.420622 29 C 10.849314 11.857326 11.714446 10.524962 9.383021 30 C 10.333168 11.441175 11.461185 10.366234 9.135289 31 C 8.979337 10.111187 10.192693 9.150213 7.887605 32 H 7.922837 8.373494 8.107631 7.346546 6.837436 33 H 9.103571 10.068853 10.130467 9.229306 8.171936 34 H 5.108976 6.003745 5.850934 4.734172 3.541311 35 H 6.804338 8.074435 8.403727 7.546528 6.171362 36 H 2.932342 4.252799 5.275536 5.288170 4.291234 37 H 1.085076 2.133078 3.389864 3.874911 3.403885 38 H 2.147335 1.084662 2.159171 3.410175 3.874649 39 H 3.874843 3.410468 2.158384 1.084778 2.148391 40 H 3.397309 3.874183 3.395171 2.143039 1.084191 41 H 8.253295 9.046864 8.671144 7.397516 6.413859 42 H 11.926518 12.923492 12.751658 11.541530 10.421490 43 H 11.064684 12.224891 12.327786 11.278514 10.014880 44 H 7.098111 8.256962 8.570619 7.793860 6.557319 45 H 5.426012 6.527686 6.827922 6.109286 4.918552 46 H 6.442097 7.429288 7.308239 6.150791 4.920442 47 H 6.779016 7.935141 8.090054 7.124722 5.812753 48 H 7.832579 8.935470 8.935625 7.822572 6.540392 26 27 28 29 30 26 C 0.000000 27 C 1.395911 0.000000 28 C 2.410304 1.386701 0.000000 29 C 2.829280 2.430473 1.386428 0.000000 30 C 2.445868 2.787276 2.383030 1.391386 0.000000 31 C 1.396728 2.380961 2.724299 2.396730 1.385629 32 H 5.638284 5.629421 6.454808 7.218823 7.226491 33 H 3.163240 3.683947 4.097669 4.094857 3.621591 34 H 3.196218 3.611383 4.996521 5.879397 5.636228 35 H 2.765113 4.043005 5.001112 5.058358 4.105298 36 H 7.302317 8.314191 9.602143 10.032832 9.218693 37 H 8.341813 9.146924 10.517393 11.167291 10.526693 38 H 10.058680 10.634549 12.020290 12.854105 12.391851 39 H 8.150246 8.182477 9.464977 10.601088 10.584235 40 H 5.897459 6.123885 7.462340 8.473560 8.317767 41 H 2.147496 1.082750 2.148322 3.405875 3.869937 42 H 3.913246 3.406977 2.148860 1.084163 2.164793 43 H 3.413056 3.871190 3.380956 2.164689 1.084449 44 H 2.742015 3.991976 4.931937 4.989359 4.054722 45 H 3.462761 4.491334 5.717433 6.141308 5.436166 46 H 3.324126 3.653948 4.733631 5.438515 5.221744 47 H 4.007964 4.727078 5.638553 5.958999 5.404780 48 H 2.666615 3.192121 3.927455 4.234302 3.845797 31 32 33 34 35 31 C 0.000000 32 H 6.485877 0.000000 33 H 3.118423 4.162490 0.000000 34 H 4.435592 5.020108 4.971536 0.000000 35 H 2.833864 7.123858 4.783823 3.479599 0.000000 36 H 7.858933 8.741195 8.550646 5.223979 5.207010 37 H 9.149369 8.377541 9.278954 5.637168 6.817713 38 H 11.045746 9.127355 10.908442 7.027148 8.943018 39 H 9.445594 7.402157 9.505390 5.022505 8.084621 40 H 7.129630 6.475839 7.585936 2.757310 5.630153 41 H 3.369531 5.288571 4.240781 3.171405 4.523045 42 H 3.390734 8.002089 4.862020 6.933425 6.065335 43 H 2.136356 8.015602 4.126202 6.557514 4.577490 44 H 2.809099 5.155181 2.682101 3.643057 2.561364 45 H 4.107631 4.597734 3.789301 2.556655 3.021121 46 H 4.247831 7.419807 6.259208 2.651605 3.062893 47 H 4.427762 8.597275 6.840039 3.881778 2.513499 48 H 3.064319 7.889435 5.745003 3.746692 2.475770 36 37 38 39 40 36 H 0.000000 37 H 2.312861 0.000000 38 H 4.712841 2.457188 0.000000 39 H 6.302141 4.959648 4.305822 0.000000 40 H 4.763133 4.300683 4.958828 2.472909 0.000000 41 H 8.210928 8.808445 10.092390 7.334068 5.433689 42 H 11.095616 12.250400 13.925614 11.576168 9.491735 43 H 9.731317 11.175120 13.144405 11.548648 9.238894 44 H 6.034506 7.109553 9.064481 8.308909 6.115111 45 H 4.830502 5.527239 7.346041 6.681074 4.607083 46 H 5.808963 6.878074 8.454569 6.377235 4.041255 47 H 5.372682 6.965340 8.864405 7.543129 5.155865 48 H 6.703277 8.112589 9.924791 8.087706 5.702737 41 42 43 44 45 41 H 0.000000 42 H 4.291290 0.000000 43 H 4.953930 2.522942 0.000000 44 H 4.477063 5.989585 4.533650 0.000000 45 H 4.567108 7.200579 6.087150 1.772235 0.000000 46 H 3.494828 6.393027 6.056471 4.767275 4.408127 47 H 4.896582 6.872471 5.984039 4.909722 4.823198 48 H 3.556776 5.130747 4.542091 4.415796 4.737552 46 47 48 46 H 0.000000 47 H 1.775401 0.000000 48 H 1.774650 1.771091 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2295882 0.0722157 0.0655256 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2351224719 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-53453.chk" B after Tr= -0.000012 -0.000006 0.000009 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40649283. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 367. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2822 389. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 2760. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2607 479. Error on total polarization charges = 0.00935 SCF Done: E(RAPF) = -1794.20712089 A.U. after 4 cycles NFock= 4 Conv=0.21D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000064 0.000000275 -0.000000067 2 9 0.000000326 0.000000764 0.000000522 3 9 0.000000017 0.000000692 0.000000054 4 8 -0.000000006 -0.000000017 0.000000027 5 7 0.000000262 0.000000050 0.000000416 6 7 0.000000453 -0.000000368 0.000000316 7 7 0.000000569 -0.000000176 0.000000726 8 7 -0.000000264 0.000000043 -0.000000260 9 7 -0.000000483 -0.000001637 -0.000000898 10 6 0.000000495 -0.000000365 0.000000559 11 6 0.000000558 -0.000000019 0.000000652 12 6 0.000000168 0.000000006 0.000000366 13 6 0.000000020 0.000000389 0.000000018 14 6 -0.000000048 0.000000516 0.000000032 15 6 -0.000000197 0.000000586 -0.000000213 16 6 0.000000099 0.000000114 -0.000000096 17 6 -0.000000171 -0.000000108 -0.000000097 18 6 -0.000000159 -0.000000281 -0.000000266 19 6 -0.000000406 -0.000001397 -0.000000769 20 6 -0.000000190 -0.000000574 -0.000000277 21 6 -0.000000173 -0.000000752 -0.000000347 22 6 -0.000000109 -0.000001100 -0.000000541 23 6 -0.000000397 -0.000001093 -0.000000639 24 6 -0.000000370 -0.000000928 -0.000000529 25 6 -0.000000238 -0.000000676 -0.000000485 26 6 0.000000021 0.000000549 0.000000178 27 6 -0.000000036 0.000000546 0.000000134 28 6 0.000000048 0.000000667 0.000000322 29 6 0.000000140 0.000000997 0.000000275 30 6 0.000000201 0.000001006 0.000000424 31 6 0.000000229 0.000000692 0.000000557 32 1 0.000000477 -0.000000616 0.000000501 33 1 0.000000515 0.000000280 0.000000702 34 1 -0.000000068 -0.000000049 -0.000000104 35 1 0.000000009 0.000000598 0.000000117 36 1 -0.000000086 -0.000000200 -0.000000148 37 1 -0.000000128 -0.000000676 -0.000000281 38 1 -0.000000213 -0.000001200 -0.000000519 39 1 -0.000000446 -0.000000977 -0.000000709 40 1 -0.000000343 -0.000000459 -0.000000511 41 1 -0.000000064 0.000000340 -0.000000059 42 1 0.000000155 0.000001143 0.000000385 43 1 0.000000266 0.000001194 0.000000575 44 1 0.000000339 0.000000331 0.000000425 45 1 0.000000240 -0.000000050 0.000000303 46 1 -0.000000368 0.000000449 -0.000000353 47 1 -0.000000348 0.000000699 -0.000000283 48 1 -0.000000233 0.000000796 -0.000000136 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001637 RMS 0.000000498 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000287 RMS 0.000000048 Search for a local minimum. Step number 154 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 154 DE= 4.05D-11 DEPred=-7.89D-12 R=-5.13D+00 Trust test=-5.13D+00 RLast= 5.66D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 ITU= -1 0 -1 -1 0 -1 -1 -1 -1 0 -1 0 0 -1 0 -1 -1 -1 0 -1 ITU= 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 0 -1 -1 0 -1 -1 ITU= 0 0 -1 0 -1 0 0 -1 -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 Eigenvalues --- 0.00222 0.00286 0.00302 0.00402 0.00504 Eigenvalues --- 0.00813 0.00948 0.01268 0.01473 0.01637 Eigenvalues --- 0.01795 0.01929 0.02049 0.02068 0.02079 Eigenvalues --- 0.02129 0.02143 0.02154 0.02175 0.02186 Eigenvalues --- 0.02195 0.02202 0.02213 0.02229 0.02234 Eigenvalues --- 0.02255 0.02268 0.02290 0.02305 0.02413 Eigenvalues --- 0.02476 0.02502 0.03123 0.04586 0.04694 Eigenvalues --- 0.04884 0.05088 0.05497 0.05563 0.05582 Eigenvalues --- 0.05801 0.06104 0.06284 0.06627 0.07318 Eigenvalues --- 0.07400 0.08459 0.08638 0.09900 0.12600 Eigenvalues --- 0.15078 0.15507 0.15784 0.15944 0.15959 Eigenvalues --- 0.15994 0.16001 0.16002 0.16011 0.16021 Eigenvalues --- 0.16026 0.16121 0.16191 0.16967 0.18637 Eigenvalues --- 0.19119 0.19349 0.20690 0.21998 0.22062 Eigenvalues --- 0.22355 0.22818 0.23015 0.23409 0.23760 Eigenvalues --- 0.23982 0.24477 0.24678 0.24852 0.24981 Eigenvalues --- 0.25087 0.25173 0.25808 0.26404 0.26583 Eigenvalues --- 0.27226 0.28521 0.29405 0.30088 0.31096 Eigenvalues --- 0.32188 0.33623 0.34445 0.34502 0.34532 Eigenvalues --- 0.34671 0.34741 0.34816 0.34997 0.35354 Eigenvalues --- 0.35415 0.35439 0.35466 0.35496 0.35577 Eigenvalues --- 0.35686 0.35982 0.36126 0.36543 0.37110 Eigenvalues --- 0.39627 0.40892 0.41299 0.42137 0.42340 Eigenvalues --- 0.42872 0.44216 0.45320 0.45568 0.46570 Eigenvalues --- 0.46785 0.46879 0.47225 0.47366 0.47549 Eigenvalues --- 0.47935 0.48504 0.49181 0.51298 0.51475 Eigenvalues --- 0.52637 0.53756 0.54057 0.56218 0.59269 Eigenvalues --- 0.65091 0.67583 1.26679 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 154 153 152 151 150 149 148 147 146 145 RFO step: Lambda=-3.00499573D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.21648121D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001813 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28399 0.00000 0.00000 0.00000 0.00000 3.28399 R2 3.24078 0.00000 0.00000 0.00000 0.00000 3.24078 R3 2.56039 -0.00000 0.00000 -0.00000 -0.00000 2.56039 R4 2.54003 0.00000 0.00000 0.00000 0.00000 2.54003 R5 2.65202 0.00000 0.00000 0.00000 0.00000 2.65202 R6 1.84701 0.00000 0.00000 0.00000 0.00000 1.84701 R7 2.55187 0.00000 0.00000 0.00000 0.00000 2.55187 R8 2.54375 -0.00000 0.00000 -0.00000 -0.00000 2.54375 R9 2.73198 0.00000 0.00000 0.00000 0.00000 2.73198 R10 2.49770 0.00000 0.00000 -0.00000 -0.00000 2.49770 R11 2.56659 -0.00000 0.00000 -0.00000 -0.00000 2.56659 R12 2.49785 0.00000 0.00000 0.00000 0.00000 2.49785 R13 2.46561 -0.00000 0.00000 -0.00000 -0.00000 2.46561 R14 2.60519 0.00000 0.00000 -0.00000 -0.00000 2.60519 R15 2.19787 -0.00000 0.00000 -0.00000 -0.00000 2.19787 R16 2.04441 -0.00000 0.00000 -0.00000 -0.00000 2.04441 R17 2.04293 0.00000 0.00000 0.00000 0.00000 2.04293 R18 2.93706 -0.00000 0.00000 -0.00000 -0.00000 2.93706 R19 2.06209 0.00000 0.00000 0.00000 0.00000 2.06209 R20 2.06233 0.00000 0.00000 0.00000 0.00000 2.06233 R21 2.95973 -0.00000 0.00000 -0.00000 -0.00000 2.95973 R22 2.88182 -0.00000 0.00000 -0.00000 -0.00000 2.88182 R23 2.89967 -0.00000 0.00000 -0.00000 -0.00000 2.89967 R24 2.84265 -0.00000 0.00000 -0.00000 -0.00000 2.84265 R25 2.06638 0.00000 0.00000 0.00000 0.00000 2.06638 R26 2.06435 -0.00000 0.00000 -0.00000 -0.00000 2.06435 R27 2.06555 0.00000 0.00000 0.00000 0.00000 2.06555 R28 2.06492 -0.00000 0.00000 -0.00000 -0.00000 2.06492 R29 2.59246 0.00000 0.00000 -0.00000 -0.00000 2.59246 R30 2.04197 0.00000 0.00000 0.00000 0.00000 2.04197 R31 2.77702 0.00000 0.00000 0.00000 0.00000 2.77702 R32 2.70086 -0.00000 0.00000 -0.00000 -0.00000 2.70086 R33 2.65142 -0.00000 0.00000 -0.00000 -0.00000 2.65142 R34 2.65026 0.00000 0.00000 0.00000 0.00000 2.65026 R35 2.61765 0.00000 0.00000 0.00000 0.00000 2.61765 R36 2.05050 0.00000 0.00000 0.00000 0.00000 2.05050 R37 2.65080 -0.00000 0.00000 -0.00000 -0.00000 2.65080 R38 2.04971 -0.00000 0.00000 -0.00000 -0.00000 2.04971 R39 2.64891 -0.00000 0.00000 -0.00000 -0.00000 2.64891 R40 2.61958 -0.00000 0.00000 -0.00000 -0.00000 2.61958 R41 2.04993 -0.00000 0.00000 -0.00000 -0.00000 2.04993 R42 2.04882 0.00000 0.00000 0.00000 0.00000 2.04882 R43 2.63789 -0.00000 0.00000 -0.00000 -0.00000 2.63789 R44 2.63943 -0.00000 0.00000 -0.00000 -0.00000 2.63943 R45 2.62049 -0.00000 0.00000 -0.00000 -0.00000 2.62049 R46 2.04610 -0.00000 0.00000 -0.00000 -0.00000 2.04610 R47 2.61997 0.00000 0.00000 0.00000 0.00000 2.61997 R48 2.62934 0.00000 0.00000 0.00000 0.00000 2.62934 R49 2.04877 0.00000 0.00000 0.00000 0.00000 2.04877 R50 2.61846 0.00000 0.00000 0.00000 0.00000 2.61846 R51 2.04931 0.00000 0.00000 0.00000 0.00000 2.04931 A1 1.56409 0.00000 0.00000 -0.00000 -0.00000 1.56409 A2 1.85758 0.00000 0.00000 0.00000 0.00000 1.85758 A3 1.91338 -0.00000 0.00000 -0.00000 -0.00000 1.91338 A4 2.11061 0.00000 0.00000 0.00000 0.00000 2.11061 A5 2.25878 0.00000 0.00000 0.00000 0.00000 2.25878 A6 1.78733 0.00000 0.00000 0.00000 0.00000 1.78734 A7 1.78476 0.00000 0.00000 -0.00000 -0.00000 1.78476 A8 1.96107 0.00000 0.00000 0.00000 0.00000 1.96107 A9 2.01072 -0.00000 0.00000 -0.00000 -0.00000 2.01072 A10 2.12132 0.00000 0.00000 0.00000 0.00000 2.12132 A11 2.15113 0.00000 0.00000 -0.00000 -0.00000 2.15113 A12 1.92858 0.00000 0.00000 0.00000 0.00000 1.92858 A13 2.14607 -0.00000 0.00000 -0.00000 -0.00000 2.14607 A14 2.20848 -0.00000 0.00000 -0.00000 -0.00000 2.20848 A15 1.96939 0.00000 0.00000 0.00000 0.00000 1.96939 A16 1.89858 -0.00000 0.00000 -0.00000 -0.00000 1.89858 A17 1.85784 -0.00000 0.00000 0.00000 0.00000 1.85784 A18 1.92835 -0.00000 0.00000 -0.00000 -0.00000 1.92835 A19 1.91199 -0.00000 0.00000 0.00000 0.00000 1.91199 A20 1.89515 0.00000 0.00000 0.00000 0.00000 1.89515 A21 1.91794 0.00000 0.00000 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0.01275 D103 0.00008 -0.00000 0.00000 -0.00000 -0.00000 0.00008 D104 3.14111 -0.00000 0.00000 -0.00000 -0.00000 3.14111 D105 -0.01083 0.00000 0.00000 0.00000 0.00000 -0.01083 D106 3.12856 0.00000 0.00000 0.00000 0.00000 3.12856 D107 -3.13886 0.00000 0.00000 0.00000 0.00000 -3.13885 D108 0.00054 0.00000 0.00000 0.00000 0.00000 0.00054 D109 3.14109 -0.00000 0.00000 0.00000 0.00000 3.14109 D110 -0.00063 0.00000 0.00000 0.00000 0.00000 -0.00063 D111 0.00006 -0.00000 0.00000 -0.00000 -0.00000 0.00006 D112 3.14153 0.00000 0.00000 -0.00000 -0.00000 3.14153 D113 -3.14116 0.00000 0.00000 0.00000 0.00000 -3.14116 D114 0.00016 0.00000 0.00000 0.00000 0.00000 0.00016 D115 0.00055 0.00000 0.00000 0.00000 0.00000 0.00055 D116 -3.14131 0.00000 0.00000 0.00000 0.00000 -3.14131 D117 0.00006 -0.00000 0.00000 -0.00000 -0.00000 0.00006 D118 -3.14080 -0.00000 0.00000 -0.00000 -0.00000 -3.14080 D119 -3.14126 0.00000 0.00000 -0.00000 -0.00000 -3.14126 D120 0.00106 -0.00000 0.00000 -0.00000 -0.00000 0.00106 D121 3.13882 -0.00000 0.00000 -0.00000 -0.00000 3.13882 D122 -0.00061 -0.00000 0.00000 -0.00000 -0.00000 -0.00061 D123 -0.00349 -0.00000 0.00000 -0.00000 -0.00000 -0.00349 D124 3.14026 -0.00000 0.00000 -0.00000 -0.00000 3.14026 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 0.000018 0.000004 NO Predicted change in Energy=-7.188893D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965003 7.977806 6.696177 2 9 0 -2.000555 10.814032 2.790448 3 9 0 2.384591 9.355878 -0.047434 4 8 0 1.084288 8.430109 4.473324 5 7 0 1.112232 11.209733 5.093615 6 7 0 2.117108 10.937279 5.953589 7 7 0 2.694596 12.634676 4.573025 8 7 0 -0.488042 7.380429 6.491698 9 7 0 3.764720 4.202460 11.976113 10 6 0 3.038851 11.816503 5.601004 11 6 0 1.474416 12.219249 4.280180 12 6 0 -0.110569 10.438701 5.111382 13 6 0 -0.053997 9.196426 4.179092 14 6 0 -1.351649 8.342115 4.377330 15 6 0 -1.365902 7.116376 3.454368 16 6 0 -1.473549 7.894170 5.808170 17 6 0 -2.183208 7.277922 8.052647 18 6 0 -0.863213 7.031636 7.771602 19 6 0 2.980865 4.684899 11.265098 20 6 0 0.124512 6.436284 8.682369 21 6 0 -0.109837 6.366574 10.063975 22 6 0 0.820465 5.791112 10.913781 23 6 0 2.016711 5.277018 10.391876 24 6 0 2.266422 5.348576 9.014410 25 6 0 1.326441 5.923424 8.173221 26 6 0 0.067775 9.647529 2.727444 27 6 0 1.184457 9.289984 1.969983 28 6 0 1.297011 9.716449 0.655297 29 6 0 0.330563 10.498859 0.042113 30 6 0 -0.788113 10.862853 0.785097 31 6 0 -0.898400 10.436318 2.098821 32 1 0 3.991810 11.872395 6.110078 33 1 0 0.826378 12.616676 3.511539 34 1 0 0.907648 7.989447 5.327673 35 1 0 -2.211410 8.975227 4.141365 36 1 0 -2.733401 7.070025 8.959113 37 1 0 -1.019824 6.780977 10.485380 38 1 0 0.631576 5.744534 11.980853 39 1 0 3.191755 4.951500 8.610885 40 1 0 1.515253 5.972337 7.106718 41 1 0 1.959309 8.679503 2.416374 42 1 0 0.452549 10.813419 -0.988218 43 1 0 -1.576572 11.472908 0.358253 44 1 0 -0.940311 11.089424 4.830616 45 1 0 -0.256499 10.114576 6.143206 46 1 0 -0.483920 6.497374 3.634078 47 1 0 -2.259247 6.513439 3.636408 48 1 0 -1.368439 7.423867 2.405819 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.922302 0.000000 3 F 8.717427 5.423033 0.000000 4 O 4.641381 4.246341 4.794277 0.000000 5 N 5.444024 3.892377 5.611244 2.848131 0.000000 6 N 5.927711 5.193823 6.211655 3.089304 1.350393 7 N 7.630548 5.341982 5.674088 4.503489 2.192111 8 N 2.556170 5.270349 7.410444 2.765482 4.379393 9 N 9.349873 12.701484 13.154017 9.019400 10.173806 10 C 7.209803 5.856602 6.195772 4.069354 2.082660 11 C 6.598130 4.033530 5.268354 3.814064 1.346097 12 C 4.088443 3.016563 5.831956 2.422652 1.445700 13 C 4.036670 2.886879 4.882178 1.403391 2.499969 14 C 2.848277 3.008263 5.879264 2.439416 3.847987 15 C 3.715981 3.810017 5.598587 2.961013 5.058048 16 C 1.737811 4.232018 7.163096 2.934549 4.264951 17 C 1.714949 6.342568 9.528589 4.981528 5.922410 18 C 2.543481 6.357040 8.779958 4.077638 5.341394 19 C 8.189726 11.584494 12.253448 7.984473 9.173464 20 C 3.983259 7.641683 9.478473 4.755268 6.053145 21 C 4.700011 8.732634 10.835068 6.077787 7.046568 22 C 6.074502 9.958736 11.631951 6.965156 7.957444 23 C 6.765347 10.226371 11.213904 6.770573 8.005421 24 C 6.297210 9.317510 9.909059 5.613800 7.145484 25 C 4.981830 7.997574 8.971098 4.475640 6.121676 26 C 5.266551 2.375434 3.626658 2.358709 3.021611 27 C 6.424698 3.624939 2.348326 2.648798 3.667114 28 C 7.594727 4.078909 1.344125 4.034507 4.686438 29 C 7.841750 3.617567 2.352329 4.948076 5.160816 30 C 6.928435 2.343892 3.609727 4.798661 4.721754 31 C 5.608102 1.354903 4.068389 3.687029 3.689119 32 H 7.994284 6.931704 6.843316 4.793953 3.124786 33 H 6.784954 3.429438 5.072191 4.303357 2.136391 34 H 4.107355 4.782618 5.739362 0.977393 3.235255 35 H 2.844260 2.291428 6.230101 3.356930 4.116600 36 H 2.449200 7.253074 10.608339 6.045402 6.846032 37 H 4.424271 8.742959 11.364873 6.579646 7.295935 38 H 6.771314 10.820882 12.680480 7.986255 8.805310 39 H 7.122521 9.757400 9.747644 5.801858 7.474027 40 H 4.925764 7.377880 7.961533 3.627829 5.625418 41 H 6.561855 4.514052 2.590116 2.249200 3.779844 42 H 8.875263 4.505112 2.596590 5.992303 6.130329 43 H 7.369719 2.555279 4.509679 5.768241 5.451842 44 H 4.154740 2.315652 6.152685 3.361341 2.072819 45 H 3.493931 3.843430 6.773109 2.724637 2.043144 46 H 4.209977 4.652464 5.472927 2.626609 5.185005 47 H 3.464773 4.390634 6.573841 3.943765 5.962004 48 H 4.611186 3.469975 4.882249 3.361989 5.264101 6 7 8 9 10 6 N 0.000000 7 N 2.262875 0.000000 8 N 4.441571 6.435651 0.000000 9 N 9.183856 11.271785 7.633104 0.000000 10 C 1.321727 1.358182 5.736817 9.957035 0.000000 11 C 2.203814 1.321808 5.670647 11.346443 2.086681 12 C 2.433195 3.602928 3.376505 10.051522 3.472307 13 C 3.300470 4.419447 2.972270 10.015778 4.295619 14 C 4.609961 5.902243 2.478146 10.052635 5.731077 15 C 5.742539 6.941950 3.172655 10.365053 6.789778 16 C 4.708978 6.432061 1.304747 8.894475 5.982422 17 C 6.024090 8.037136 2.306655 7.760792 7.340244 18 C 5.238466 7.367697 1.378609 6.862937 6.544658 19 C 8.249271 10.395420 6.487260 1.163064 9.107420 20 C 5.628111 7.868425 2.462858 5.393499 6.850908 21 C 6.538035 8.792296 3.732573 4.832375 7.715832 22 C 7.264146 9.515877 4.877800 3.510128 8.333797 23 C 7.193541 9.404982 5.090139 2.592299 8.170807 24 C 6.373737 8.543798 4.252008 3.511433 7.354051 25 C 5.539916 7.737840 2.871016 4.834140 6.654099 26 C 4.033761 4.385135 4.429253 11.351390 4.667879 27 C 4.410503 4.499257 5.185515 11.517955 4.796498 28 C 5.498625 5.081130 6.535058 12.831778 5.648385 29 C 6.191083 5.538911 7.210539 13.923305 6.322364 30 C 5.929516 5.442152 6.691982 13.795940 6.224794 31 C 4.919703 4.885088 5.366956 12.576428 5.447214 32 H 2.100819 2.150900 6.355508 9.658666 1.081856 33 H 3.232641 2.148794 6.166631 12.291537 3.146614 34 H 3.247195 5.033967 1.916719 8.167367 4.388974 35 H 5.086243 6.135698 3.322264 10.948822 6.145619 36 H 6.893204 8.925596 3.350540 7.716916 8.192975 37 H 6.903066 9.111457 4.073282 5.635858 8.104720 38 H 8.093165 10.325020 5.836139 3.492077 9.130512 39 H 6.636689 8.693830 4.891989 3.494868 7.497402 40 H 5.132503 7.224764 2.524711 5.648324 6.224372 41 H 4.199326 4.564558 4.928021 10.709436 4.598701 42 H 7.139662 6.266672 8.283675 14.924781 7.149334 43 H 6.725917 6.112028 7.453351 14.709299 6.993328 44 H 3.260679 3.958119 4.089057 10.982974 4.117751 45 H 2.519287 4.186327 2.765975 9.227465 3.748316 46 H 5.644310 6.975031 2.990952 9.638834 6.676215 47 H 6.640193 7.930155 3.470090 10.544168 7.749321 48 H 6.089316 6.953961 4.179880 11.327723 6.994903 11 12 13 14 15 11 C 0.000000 12 C 2.524565 0.000000 13 C 3.388764 1.554223 0.000000 14 C 4.798776 2.544559 1.566221 0.000000 15 C 5.898193 3.919106 2.563772 1.534438 0.000000 16 C 5.452666 2.969489 2.522874 1.504266 2.481318 17 C 7.212936 4.789300 4.818571 3.915603 4.673142 18 C 6.675767 4.387634 4.271683 3.671104 4.347228 19 C 10.383877 8.973930 8.931727 8.921169 9.263583 20 C 7.392172 5.369037 5.284861 4.934025 5.478673 21 C 8.379496 6.411739 6.530163 6.146770 6.769550 22 C 9.260306 7.492312 7.597163 7.345127 7.885390 23 C 9.265068 7.684524 7.632056 7.544232 7.934376 24 C 8.381309 6.840547 6.600802 6.599562 6.872624 25 C 7.403721 5.641594 5.345205 5.237463 5.562321 26 C 3.317133 2.518117 1.524993 2.537911 2.998430 27 C 3.741882 3.586785 2.534302 3.622929 3.665010 28 C 4.408543 4.728596 3.809564 4.770506 4.656853 29 C 4.714802 5.088782 4.354173 5.125963 5.095357 30 C 4.378864 4.399513 3.851637 4.424459 4.636263 31 C 3.683399 3.113873 2.564737 3.127734 3.616362 32 H 3.131471 4.458968 5.220927 6.634595 7.640523 33 H 1.081069 2.860235 3.594273 4.874963 5.921372 34 H 4.394279 2.661276 1.923746 2.476278 3.072549 35 H 4.912053 2.737923 2.169051 1.093480 2.154570 36 H 8.130969 5.747370 5.877873 4.951786 5.672250 37 H 8.619776 6.563958 6.821765 6.313123 7.047510 38 H 10.096172 8.353180 8.558799 8.276121 8.864131 39 H 8.632754 7.298030 6.942269 7.075435 7.214472 40 H 6.856741 5.154908 4.629070 4.613517 4.790568 41 H 4.029726 3.826517 2.725396 3.862852 3.818091 42 H 5.547664 6.136988 5.438046 6.176696 6.058998 43 H 5.024646 5.080451 4.701002 5.099553 5.348802 44 H 2.722204 1.091211 2.189401 2.814671 4.226144 45 H 3.300998 1.091336 2.177555 2.731169 4.177298 46 H 6.082136 4.225621 2.786890 2.169896 1.092406 47 H 6.849157 4.711692 3.515118 2.171809 1.093040 48 H 5.881390 4.241642 2.830940 2.174930 1.092708 16 17 18 19 20 16 C 0.000000 17 C 2.433321 0.000000 18 C 2.229695 1.371871 0.000000 19 C 7.740755 6.611450 5.699879 0.000000 20 C 3.597256 2.535839 1.469538 4.230436 0.000000 21 C 4.722831 3.029004 2.502969 3.717952 1.403073 22 C 5.979349 4.406671 3.774514 2.452439 2.424829 23 C 6.327855 5.207200 4.270653 1.429236 2.801201 24 C 5.545034 4.944347 3.764555 2.452855 2.425106 25 C 4.161400 3.763886 2.486768 3.718974 1.402459 26 C 3.865336 6.248179 5.757878 10.295889 6.765829 27 C 4.872882 7.237981 6.553768 10.527728 7.370429 28 C 6.127708 8.531068 7.906743 11.862535 8.750321 29 C 6.579259 8.992338 8.555218 12.914396 9.549922 30 C 5.874876 8.222853 7.968383 12.735884 9.099138 31 C 4.533495 6.861066 6.616157 11.495571 7.771082 32 H 6.766652 7.938112 7.054421 8.902603 7.150104 33 H 5.732909 7.627684 7.224647 11.299229 8.088717 34 H 2.431061 4.181524 3.166408 7.104314 3.778836 35 H 2.119283 4.263773 4.332874 9.803785 5.702936 36 H 3.492117 1.080562 2.215685 6.607513 2.940388 37 H 4.829219 2.742008 2.729825 4.583341 2.163138 38 H 6.866914 5.070020 4.648529 2.674750 3.408171 39 H 6.187049 5.883375 4.634019 2.675892 3.408471 40 H 3.783201 4.034594 2.687245 4.593216 2.152228 41 H 4.889329 7.133894 6.273800 9.762190 6.903710 42 H 7.643478 10.059035 9.631591 13.931794 10.620130 43 H 6.520704 8.784624 8.671305 13.631088 9.876851 44 H 3.383726 5.143328 5.012084 9.889192 6.133642 45 H 2.554146 3.924892 3.538968 8.136074 4.485794 46 H 2.767143 4.797977 4.189082 8.574513 5.085191 47 H 2.690779 4.482564 4.395142 9.433942 5.581217 48 H 3.436310 5.707172 5.403770 10.242325 6.526814 21 22 23 24 25 21 C 0.000000 22 C 1.385203 0.000000 23 C 2.411816 1.402741 0.000000 24 C 2.790074 2.427806 1.401745 0.000000 25 C 2.415414 2.790016 2.411793 1.386223 0.000000 26 C 8.038712 9.080452 9.035665 7.927230 6.716374 27 C 8.702541 9.610729 9.366153 8.144279 7.059323 28 C 10.085837 10.994174 10.725087 9.481183 8.420634 29 C 10.849307 11.857321 11.714449 10.524974 9.383033 30 C 10.333158 11.441168 11.461187 10.366244 9.135298 31 C 8.979327 10.111179 10.192693 9.150222 7.887614 32 H 7.922807 8.373470 8.107639 7.346586 6.837472 33 H 9.103554 10.068840 10.130474 9.229333 8.171962 34 H 5.108967 6.003739 5.850935 4.734183 3.541325 35 H 6.804336 8.074433 8.403728 7.546531 6.171365 36 H 2.932346 4.252801 5.275533 5.288164 4.291228 37 H 1.085076 2.133079 3.389864 3.874911 3.403885 38 H 2.147336 1.084662 2.159171 3.410175 3.874649 39 H 3.874843 3.410468 2.158383 1.084778 2.148391 40 H 3.397309 3.874184 3.395171 2.143039 1.084191 41 H 8.253290 9.046861 8.671149 7.397531 6.413874 42 H 11.926511 12.923486 12.751661 11.541542 10.421501 43 H 11.064673 12.224883 12.327787 11.278523 10.014888 44 H 7.098102 8.256957 8.570628 7.793882 6.557342 45 H 5.425998 6.527678 6.827932 6.109312 4.918579 46 H 6.442098 7.429287 7.308232 6.150779 4.920431 47 H 6.779023 7.935146 8.090050 7.124710 5.812740 48 H 7.832579 8.935469 8.935620 7.822564 6.540384 26 27 28 29 30 26 C 0.000000 27 C 1.395910 0.000000 28 C 2.410304 1.386701 0.000000 29 C 2.829280 2.430473 1.386428 0.000000 30 C 2.445868 2.787276 2.383030 1.391386 0.000000 31 C 1.396727 2.380961 2.724299 2.396730 1.385629 32 H 5.638289 5.629429 6.454819 7.218832 7.226498 33 H 3.163244 3.683950 4.097673 4.094862 3.621596 34 H 3.196219 3.611385 4.996522 5.879398 5.636228 35 H 2.765112 4.043004 5.001110 5.058355 4.105295 36 H 7.302315 8.314191 9.602142 10.032830 9.218689 37 H 8.341796 9.146910 10.517378 11.167275 10.526675 38 H 10.058669 10.634539 12.020280 12.854095 12.391839 39 H 8.150265 8.182498 9.464997 10.601107 10.584253 40 H 5.897480 6.123909 7.462362 8.473579 8.317785 41 H 2.147496 1.082750 2.148322 3.405875 3.869937 42 H 3.913246 3.406977 2.148860 1.084163 2.164793 43 H 3.413056 3.871190 3.380956 2.164690 1.084449 44 H 2.742011 3.991972 4.931932 4.989354 4.054716 45 H 3.462761 4.491335 5.717433 6.141307 5.436162 46 H 3.324128 3.653952 4.733634 5.438518 5.221746 47 H 4.007963 4.727078 5.638552 5.958997 5.404777 48 H 2.666614 3.192120 3.927453 4.234300 3.845796 31 32 33 34 35 31 C 0.000000 32 H 6.485881 0.000000 33 H 3.118427 4.162490 0.000000 34 H 4.435591 5.020109 4.971538 0.000000 35 H 2.833861 7.123858 4.783825 3.479599 0.000000 36 H 7.858928 8.741180 8.550639 5.223977 5.207011 37 H 9.149351 8.377487 9.278917 5.637152 6.817707 38 H 11.045733 9.127314 10.908418 7.027137 8.943015 39 H 9.445611 7.402224 9.505433 5.022524 8.084626 40 H 7.129648 6.475903 7.585981 2.757339 5.630159 41 H 3.369531 5.288580 4.240784 3.171408 4.523046 42 H 3.390734 8.002100 4.862025 6.933427 6.065332 43 H 2.136356 8.015608 4.126207 6.557514 4.577485 44 H 2.809093 5.155181 2.682098 3.643059 2.561364 45 H 4.107627 4.597734 3.789301 2.556659 3.021118 46 H 4.247832 7.419811 6.259213 2.651605 3.062893 47 H 4.427759 8.597277 6.840041 3.881779 2.513497 48 H 3.064318 7.889437 5.745007 3.746690 2.475770 36 37 38 39 40 36 H 0.000000 37 H 2.312874 0.000000 38 H 4.712846 2.457189 0.000000 39 H 6.302134 4.959649 4.305822 0.000000 40 H 4.763124 4.300683 4.958828 2.472910 0.000000 41 H 8.210930 8.808433 10.092382 7.334092 5.433715 42 H 11.095614 12.250384 13.925604 11.576187 9.491754 43 H 9.731312 11.175101 13.144392 11.548664 9.238910 44 H 6.034503 7.109528 9.064468 8.308942 6.115147 45 H 4.830493 5.527207 7.346024 6.681112 4.607126 46 H 5.808966 6.878078 8.454570 6.377219 4.041236 47 H 5.372690 6.965355 8.864415 7.543110 5.155842 48 H 6.703281 8.112591 9.924792 8.087695 5.702725 41 42 43 44 45 41 H 0.000000 42 H 4.291289 0.000000 43 H 4.953930 2.522943 0.000000 44 H 4.477061 5.989579 4.533643 0.000000 45 H 4.567112 7.200578 6.087145 1.772236 0.000000 46 H 3.494833 6.393030 6.056472 4.767275 4.408127 47 H 4.896583 6.872468 5.984035 4.909721 4.823196 48 H 3.556774 5.130745 4.542090 4.415795 4.737550 46 47 48 46 H 0.000000 47 H 1.775401 0.000000 48 H 1.774650 1.771091 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2295883 0.0722156 0.0655256 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2349651084 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-53453.chk" B after Tr= 0.000011 0.000006 -0.000009 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40649283. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 1622. Iteration 1 A*A^-1 deviation from orthogonality is 1.83D-15 for 2377 2267. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 2030. Iteration 1 A^-1*A deviation from orthogonality is 2.24D-15 for 3329 1965. Error on total polarization charges = 0.00935 SCF Done: E(RAPF) = -1794.20712089 A.U. after 3 cycles NFock= 3 Conv=0.60D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000078 0.000000228 0.000000047 2 9 0.000000154 0.000000863 0.000000444 3 9 -0.000000085 0.000000702 0.000000153 4 8 -0.000000063 0.000000148 -0.000000097 5 7 0.000000532 -0.000000157 0.000000545 6 7 0.000000221 -0.000000291 0.000000396 7 7 0.000000590 -0.000000132 0.000000605 8 7 -0.000000036 -0.000000178 -0.000000079 9 7 -0.000000377 -0.000001684 -0.000000806 10 6 0.000000432 -0.000000497 0.000000522 11 6 0.000000374 0.000000077 0.000000622 12 6 0.000000373 0.000000266 0.000000355 13 6 0.000000101 0.000000180 0.000000275 14 6 -0.000000064 0.000000354 -0.000000020 15 6 -0.000000301 0.000000610 -0.000000198 16 6 -0.000000176 0.000000244 0.000000001 17 6 -0.000000035 -0.000000118 -0.000000197 18 6 -0.000000138 -0.000000182 -0.000000289 19 6 -0.000000533 -0.000001339 -0.000000883 20 6 -0.000000230 -0.000000528 -0.000000439 21 6 -0.000000192 -0.000000773 -0.000000396 22 6 -0.000000294 -0.000001033 -0.000000488 23 6 -0.000000211 -0.000001183 -0.000000560 24 6 -0.000000351 -0.000000901 -0.000000616 25 6 -0.000000350 -0.000000583 -0.000000497 26 6 0.000000120 0.000000505 0.000000284 27 6 0.000000116 0.000000451 0.000000059 28 6 0.000000026 0.000000804 0.000000014 29 6 0.000000123 0.000000941 0.000000468 30 6 0.000000258 0.000000974 0.000000443 31 6 0.000000147 0.000000879 0.000000131 32 1 0.000000518 -0.000000647 0.000000506 33 1 0.000000539 0.000000288 0.000000722 34 1 -0.000000096 -0.000000063 -0.000000121 35 1 0.000000037 0.000000603 0.000000171 36 1 -0.000000140 -0.000000182 -0.000000218 37 1 -0.000000107 -0.000000738 -0.000000273 38 1 -0.000000240 -0.000001216 -0.000000509 39 1 -0.000000417 -0.000000951 -0.000000723 40 1 -0.000000298 -0.000000461 -0.000000462 41 1 -0.000000044 0.000000283 0.000000038 42 1 0.000000155 0.000001127 0.000000445 43 1 0.000000309 0.000001169 0.000000591 44 1 0.000000347 0.000000258 0.000000549 45 1 0.000000245 -0.000000031 0.000000287 46 1 -0.000000303 0.000000437 -0.000000329 47 1 -0.000000321 0.000000692 -0.000000299 48 1 -0.000000238 0.000000786 -0.000000176 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001684 RMS 0.000000499 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000310 RMS 0.000000052 Search for a local minimum. Step number 155 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 155 DE= -4.09D-11 DEPred=-7.19D-12 R= 5.69D+00 Trust test= 5.69D+00 RLast= 5.39D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 ITU= -1 -1 0 -1 -1 0 -1 -1 -1 -1 0 -1 0 0 -1 0 -1 -1 -1 0 ITU= -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 ITU= -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 0 -1 -1 0 -1 ITU= -1 0 0 -1 0 -1 0 0 -1 -1 0 0 0 -1 -1 0 -1 0 -1 0 Eigenvalues --- 0.00222 0.00286 0.00302 0.00402 0.00504 Eigenvalues --- 0.00813 0.00948 0.01268 0.01473 0.01637 Eigenvalues --- 0.01795 0.01929 0.02049 0.02068 0.02079 Eigenvalues --- 0.02129 0.02143 0.02154 0.02175 0.02186 Eigenvalues --- 0.02195 0.02202 0.02213 0.02229 0.02234 Eigenvalues --- 0.02255 0.02268 0.02290 0.02305 0.02413 Eigenvalues --- 0.02476 0.02502 0.03123 0.04586 0.04694 Eigenvalues --- 0.04884 0.05088 0.05497 0.05563 0.05582 Eigenvalues --- 0.05801 0.06104 0.06284 0.06627 0.07318 Eigenvalues --- 0.07400 0.08459 0.08638 0.09900 0.12600 Eigenvalues --- 0.15078 0.15507 0.15784 0.15944 0.15959 Eigenvalues --- 0.15994 0.16001 0.16002 0.16011 0.16021 Eigenvalues --- 0.16026 0.16121 0.16191 0.16967 0.18637 Eigenvalues --- 0.19119 0.19349 0.20690 0.21998 0.22062 Eigenvalues --- 0.22355 0.22818 0.23015 0.23409 0.23760 Eigenvalues --- 0.23982 0.24477 0.24678 0.24852 0.24981 Eigenvalues --- 0.25087 0.25173 0.25808 0.26404 0.26583 Eigenvalues --- 0.27226 0.28521 0.29405 0.30088 0.31096 Eigenvalues --- 0.32188 0.33623 0.34445 0.34502 0.34532 Eigenvalues --- 0.34671 0.34741 0.34816 0.34997 0.35354 Eigenvalues --- 0.35415 0.35439 0.35466 0.35496 0.35577 Eigenvalues --- 0.35686 0.35982 0.36126 0.36543 0.37110 Eigenvalues --- 0.39627 0.40892 0.41299 0.42137 0.42340 Eigenvalues --- 0.42872 0.44216 0.45320 0.45568 0.46570 Eigenvalues --- 0.46785 0.46879 0.47225 0.47366 0.47549 Eigenvalues --- 0.47935 0.48504 0.49181 0.51298 0.51475 Eigenvalues --- 0.52637 0.53756 0.54057 0.56218 0.59269 Eigenvalues --- 0.65091 0.67583 1.26679 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 155 154 153 152 151 150 149 148 147 146 RFO step: Lambda=-3.47911674D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.21648124D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001970 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28399 0.00000 0.00000 -0.00000 -0.00000 3.28399 R2 3.24078 -0.00000 0.00000 -0.00000 -0.00000 3.24078 R3 2.56039 0.00000 0.00000 0.00000 0.00000 2.56040 R4 2.54003 -0.00000 0.00000 -0.00000 -0.00000 2.54003 R5 2.65202 -0.00000 0.00000 -0.00000 -0.00000 2.65202 R6 1.84701 -0.00000 0.00000 -0.00000 -0.00000 1.84701 R7 2.55187 -0.00000 0.00000 -0.00000 -0.00000 2.55187 R8 2.54375 0.00000 0.00000 0.00000 0.00000 2.54375 R9 2.73198 -0.00000 0.00000 -0.00000 -0.00000 2.73198 R10 2.49770 -0.00000 0.00000 0.00000 0.00000 2.49770 R11 2.56659 0.00000 0.00000 0.00000 0.00000 2.56659 R12 2.49785 0.00000 0.00000 -0.00000 -0.00000 2.49785 R13 2.46561 0.00000 0.00000 0.00000 0.00000 2.46561 R14 2.60519 -0.00000 0.00000 -0.00000 -0.00000 2.60519 R15 2.19787 0.00000 0.00000 0.00000 0.00000 2.19787 R16 2.04441 0.00000 0.00000 0.00000 0.00000 2.04441 R17 2.04293 -0.00000 0.00000 -0.00000 -0.00000 2.04293 R18 2.93706 0.00000 0.00000 0.00000 0.00000 2.93706 R19 2.06209 -0.00000 0.00000 -0.00000 -0.00000 2.06209 R20 2.06233 -0.00000 0.00000 -0.00000 -0.00000 2.06233 R21 2.95973 0.00000 0.00000 0.00000 0.00000 2.95973 R22 2.88182 0.00000 0.00000 0.00000 0.00000 2.88182 R23 2.89967 0.00000 0.00000 0.00000 0.00000 2.89967 R24 2.84265 0.00000 0.00000 0.00000 0.00000 2.84265 R25 2.06638 -0.00000 0.00000 -0.00000 -0.00000 2.06638 R26 2.06435 0.00000 0.00000 0.00000 0.00000 2.06435 R27 2.06555 -0.00000 0.00000 -0.00000 -0.00000 2.06555 R28 2.06492 0.00000 0.00000 0.00000 0.00000 2.06492 R29 2.59246 -0.00000 0.00000 0.00000 0.00000 2.59246 R30 2.04197 -0.00000 0.00000 -0.00000 -0.00000 2.04197 R31 2.77702 -0.00000 0.00000 -0.00000 -0.00000 2.77702 R32 2.70086 -0.00000 0.00000 -0.00000 -0.00000 2.70086 R33 2.65142 -0.00000 0.00000 0.00000 0.00000 2.65142 R34 2.65026 -0.00000 0.00000 -0.00000 -0.00000 2.65026 R35 2.61765 -0.00000 0.00000 -0.00000 -0.00000 2.61765 R36 2.05050 -0.00000 0.00000 -0.00000 -0.00000 2.05050 R37 2.65080 0.00000 0.00000 0.00000 0.00000 2.65080 R38 2.04971 0.00000 0.00000 -0.00000 -0.00000 2.04971 R39 2.64891 0.00000 0.00000 -0.00000 -0.00000 2.64891 R40 2.61958 0.00000 0.00000 0.00000 0.00000 2.61958 R41 2.04993 0.00000 0.00000 0.00000 0.00000 2.04993 R42 2.04882 -0.00000 0.00000 -0.00000 -0.00000 2.04882 R43 2.63789 0.00000 0.00000 0.00000 0.00000 2.63789 R44 2.63943 0.00000 0.00000 0.00000 0.00000 2.63943 R45 2.62049 0.00000 0.00000 0.00000 0.00000 2.62049 R46 2.04610 0.00000 0.00000 0.00000 0.00000 2.04610 R47 2.61997 -0.00000 0.00000 -0.00000 -0.00000 2.61997 R48 2.62934 -0.00000 0.00000 -0.00000 -0.00000 2.62934 R49 2.04877 -0.00000 0.00000 -0.00000 -0.00000 2.04877 R50 2.61846 -0.00000 0.00000 -0.00000 -0.00000 2.61846 R51 2.04931 -0.00000 0.00000 -0.00000 -0.00000 2.04931 A1 1.56409 -0.00000 0.00000 -0.00000 -0.00000 1.56409 A2 1.85758 -0.00000 0.00000 -0.00000 -0.00000 1.85758 A3 1.91338 0.00000 0.00000 0.00000 0.00000 1.91338 A4 2.11061 -0.00000 0.00000 -0.00000 -0.00000 2.11061 A5 2.25878 -0.00000 0.00000 -0.00000 -0.00000 2.25878 A6 1.78734 -0.00000 0.00000 -0.00000 -0.00000 1.78733 A7 1.78476 -0.00000 0.00000 0.00000 0.00000 1.78476 A8 1.96107 -0.00000 0.00000 -0.00000 -0.00000 1.96107 A9 2.01072 0.00000 0.00000 0.00000 0.00000 2.01072 A10 2.12132 -0.00000 0.00000 -0.00000 -0.00000 2.12132 A11 2.15113 -0.00000 0.00000 0.00000 0.00000 2.15113 A12 1.92858 -0.00000 0.00000 -0.00000 -0.00000 1.92858 A13 2.14607 0.00000 0.00000 0.00000 0.00000 2.14607 A14 2.20848 0.00000 0.00000 0.00000 0.00000 2.20848 A15 1.96939 -0.00000 0.00000 -0.00000 -0.00000 1.96939 A16 1.89858 0.00000 0.00000 0.00000 0.00000 1.89858 A17 1.85784 0.00000 0.00000 -0.00000 -0.00000 1.85784 A18 1.92835 0.00000 0.00000 0.00000 0.00000 1.92835 A19 1.91199 0.00000 0.00000 -0.00000 -0.00000 1.91199 A20 1.89515 -0.00000 0.00000 -0.00000 -0.00000 1.89515 A21 1.91794 -0.00000 0.00000 -0.00000 -0.00000 1.91794 A22 1.92584 -0.00000 0.00000 0.00000 0.00000 1.92584 A23 1.87165 -0.00000 0.00000 -0.00000 -0.00000 1.87164 A24 1.90699 0.00000 0.00000 0.00000 0.00000 1.90700 A25 1.91502 0.00000 0.00000 0.00000 0.00000 1.91502 A26 1.92623 0.00000 0.00000 0.00000 0.00000 1.92623 A27 1.94689 -0.00000 0.00000 -0.00000 -0.00000 1.94689 A28 1.92833 0.00000 0.00000 0.00000 0.00000 1.92833 A29 1.88421 0.00000 0.00000 -0.00000 -0.00000 1.88421 A30 1.91082 -0.00000 0.00000 -0.00000 -0.00000 1.91082 A31 1.90224 0.00000 0.00000 0.00000 0.00000 1.90224 A32 1.89015 -0.00000 0.00000 -0.00000 -0.00000 1.89015 A33 1.92431 -0.00000 0.00000 -0.00000 -0.00000 1.92431 A34 1.92629 0.00000 0.00000 0.00000 0.00000 1.92629 A35 1.93096 0.00000 0.00000 0.00000 0.00000 1.93096 A36 1.89643 0.00000 0.00000 -0.00000 -0.00000 1.89643 A37 1.89567 0.00000 0.00000 -0.00000 -0.00000 1.89567 A38 1.88930 -0.00000 0.00000 -0.00000 -0.00000 1.88930 A39 1.98177 0.00000 0.00000 0.00000 0.00000 1.98177 A40 2.14274 0.00000 0.00000 -0.00000 -0.00000 2.14274 A41 2.15838 -0.00000 0.00000 -0.00000 -0.00000 2.15838 A42 1.92822 0.00000 0.00000 0.00000 0.00000 1.92822 A43 2.10590 -0.00000 0.00000 -0.00000 -0.00000 2.10590 A44 2.24879 0.00000 0.00000 0.00000 0.00000 2.24879 A45 1.98955 0.00000 0.00000 -0.00000 -0.00000 1.98955 A46 2.08860 -0.00000 0.00000 -0.00000 -0.00000 2.08860 A47 2.20493 -0.00000 0.00000 0.00000 0.00000 2.20493 A48 2.11548 -0.00000 0.00000 -0.00000 -0.00000 2.11548 A49 2.09345 0.00000 0.00000 0.00000 0.00000 2.09345 A50 2.07426 0.00000 0.00000 -0.00000 -0.00000 2.07426 A51 2.10897 0.00000 0.00000 0.00000 0.00000 2.10897 A52 2.09847 0.00000 0.00000 0.00000 0.00000 2.09847 A53 2.07560 -0.00000 0.00000 -0.00000 -0.00000 2.07560 A54 2.09063 -0.00000 0.00000 0.00000 0.00000 2.09063 A55 2.09951 -0.00000 0.00000 -0.00000 -0.00000 2.09951 A56 2.09301 0.00000 0.00000 0.00000 0.00000 2.09301 A57 2.09417 0.00000 0.00000 0.00000 0.00000 2.09417 A58 2.09597 0.00000 0.00000 0.00000 0.00000 2.09597 A59 2.09304 -0.00000 0.00000 -0.00000 -0.00000 2.09304 A60 2.09057 0.00000 0.00000 0.00000 0.00000 2.09057 A61 2.09303 0.00000 0.00000 0.00000 0.00000 2.09303 A62 2.09958 -0.00000 0.00000 -0.00000 -0.00000 2.09958 A63 2.10886 0.00000 0.00000 0.00000 0.00000 2.10886 A64 2.08274 0.00000 0.00000 0.00000 0.00000 2.08274 A65 2.09156 -0.00000 0.00000 -0.00000 -0.00000 2.09156 A66 2.09976 -0.00000 0.00000 -0.00000 -0.00000 2.09976 A67 2.14152 0.00000 0.00000 0.00000 0.00000 2.14152 A68 2.04182 -0.00000 0.00000 -0.00000 -0.00000 2.04182 A69 2.09510 0.00000 0.00000 0.00000 0.00000 2.09510 A70 2.08655 -0.00000 0.00000 -0.00000 -0.00000 2.08655 A71 2.10154 0.00000 0.00000 0.00000 0.00000 2.10154 A72 2.07013 -0.00000 0.00000 -0.00000 -0.00000 2.07013 A73 2.07623 0.00000 0.00000 0.00000 0.00000 2.07623 A74 2.13682 0.00000 0.00000 -0.00000 -0.00000 2.13682 A75 2.06226 0.00000 0.00000 0.00000 0.00000 2.06226 A76 2.10090 -0.00000 0.00000 -0.00000 -0.00000 2.10090 A77 2.12003 -0.00000 0.00000 -0.00000 -0.00000 2.12003 A78 2.08259 0.00000 0.00000 0.00000 0.00000 2.08259 A79 2.11945 -0.00000 0.00000 -0.00000 -0.00000 2.11945 A80 2.08114 -0.00000 0.00000 0.00000 0.00000 2.08114 A81 2.08334 0.00000 0.00000 0.00000 0.00000 2.08334 A82 2.05206 -0.00000 0.00000 -0.00000 -0.00000 2.05206 A83 2.14778 -0.00000 0.00000 -0.00000 -0.00000 2.14778 A84 3.14103 0.00000 0.00000 -0.00000 -0.00000 3.14103 A85 3.14245 -0.00000 0.00000 -0.00000 -0.00000 3.14245 D1 0.00082 -0.00000 0.00000 0.00000 0.00000 0.00082 D2 3.11686 -0.00000 0.00000 -0.00000 -0.00000 3.11686 D3 0.00676 0.00000 0.00000 0.00000 0.00000 0.00676 D4 -3.11186 0.00000 0.00000 -0.00000 -0.00000 -3.11186 D5 1.27052 0.00000 0.00000 -0.00000 -0.00000 1.27052 D6 -0.83348 -0.00000 0.00000 -0.00000 -0.00000 -0.83348 D7 -2.93207 0.00000 0.00000 -0.00000 -0.00000 -2.93207 D8 0.00187 -0.00000 0.00000 -0.00000 -0.00000 0.00186 D9 3.11518 -0.00000 0.00000 -0.00000 -0.00000 3.11518 D10 -0.00285 0.00000 0.00000 0.00000 0.00000 -0.00285 D11 -3.13384 0.00000 0.00000 0.00000 0.00000 -3.13384 D12 -3.11304 0.00000 0.00000 0.00000 0.00000 -3.11304 D13 0.03915 0.00000 0.00000 0.00000 0.00000 0.03915 D14 -1.56341 0.00000 0.00000 -0.00000 -0.00000 -1.56341 D15 2.57340 0.00000 0.00000 -0.00000 -0.00000 2.57340 D16 0.53431 -0.00000 0.00000 -0.00000 -0.00000 0.53431 D17 1.54370 0.00000 0.00000 -0.00000 -0.00000 1.54369 D18 -0.60267 -0.00000 0.00000 -0.00000 -0.00000 -0.60268 D19 -2.64176 -0.00000 0.00000 -0.00000 -0.00000 -2.64177 D20 -0.00034 0.00000 0.00000 0.00000 0.00000 -0.00034 D21 3.13367 0.00000 0.00000 0.00000 0.00000 3.13368 D22 -0.00129 -0.00000 0.00000 -0.00000 -0.00000 -0.00129 D23 -3.13516 -0.00000 0.00000 -0.00000 -0.00000 -3.13516 D24 0.00243 -0.00000 0.00000 -0.00000 -0.00000 0.00243 D25 3.13295 0.00000 0.00000 0.00000 0.00000 3.13295 D26 -0.00822 0.00000 0.00000 -0.00000 -0.00000 -0.00822 D27 -3.12400 0.00000 0.00000 0.00000 0.00000 -3.12400 D28 0.01375 0.00000 0.00000 0.00000 0.00000 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3.14057 0.00000 0.00000 -0.00000 -0.00000 3.14057 D85 0.00632 0.00000 0.00000 -0.00000 -0.00000 0.00632 D86 3.13841 0.00000 0.00000 0.00000 0.00000 3.13841 D87 -3.11651 0.00000 0.00000 -0.00000 -0.00000 -3.11651 D88 0.01558 -0.00000 0.00000 -0.00000 -0.00000 0.01558 D89 3.13927 -0.00000 0.00000 -0.00000 -0.00000 3.13927 D90 0.00104 -0.00000 0.00000 -0.00000 -0.00000 0.00104 D91 0.00714 -0.00000 0.00000 -0.00000 -0.00000 0.00714 D92 -3.13109 -0.00000 0.00000 -0.00000 -0.00000 -3.13109 D93 3.14085 -0.00000 0.00000 0.00000 0.00000 3.14085 D94 0.00279 -0.00000 0.00000 -0.00000 -0.00000 0.00278 D95 -0.00411 -0.00000 0.00000 0.00000 0.00000 -0.00411 D96 3.14101 -0.00000 0.00000 0.00000 0.00000 3.14101 D97 -0.00013 0.00000 0.00000 0.00000 0.00000 -0.00013 D98 -3.13335 -0.00000 0.00000 0.00000 0.00000 -3.13335 D99 3.13792 0.00000 0.00000 0.00000 0.00000 3.13792 D100 0.00470 -0.00000 0.00000 0.00000 0.00000 0.00470 D101 -3.12829 -0.00000 0.00000 0.00000 0.00000 -3.12829 D102 0.01275 -0.00000 0.00000 0.00000 0.00000 0.01275 D103 0.00008 0.00000 0.00000 0.00000 0.00000 0.00008 D104 3.14111 0.00000 0.00000 0.00000 0.00000 3.14111 D105 -0.01083 -0.00000 0.00000 -0.00000 -0.00000 -0.01083 D106 3.12856 -0.00000 0.00000 -0.00000 -0.00000 3.12856 D107 -3.13885 -0.00000 0.00000 -0.00000 -0.00000 -3.13886 D108 0.00054 -0.00000 0.00000 -0.00000 -0.00000 0.00054 D109 3.14109 0.00000 0.00000 -0.00000 -0.00000 3.14109 D110 -0.00063 0.00000 0.00000 -0.00000 -0.00000 -0.00063 D111 0.00006 0.00000 0.00000 0.00000 0.00000 0.00006 D112 3.14153 -0.00000 0.00000 0.00000 0.00000 3.14153 D113 -3.14116 -0.00000 0.00000 -0.00000 -0.00000 -3.14116 D114 0.00016 -0.00000 0.00000 -0.00000 -0.00000 0.00016 D115 0.00055 -0.00000 0.00000 -0.00000 -0.00000 0.00055 D116 -3.14131 -0.00000 0.00000 -0.00000 -0.00000 -3.14131 D117 0.00006 0.00000 0.00000 0.00000 0.00000 0.00006 D118 -3.14080 0.00000 0.00000 0.00000 0.00000 -3.14080 D119 -3.14126 -0.00000 0.00000 0.00000 0.00000 -3.14126 D120 0.00106 -0.00000 0.00000 0.00000 0.00000 0.00106 D121 3.13882 0.00000 0.00000 0.00000 0.00000 3.13882 D122 -0.00061 0.00000 0.00000 0.00000 0.00000 -0.00061 D123 -0.00349 0.00000 0.00000 0.00000 0.00000 -0.00349 D124 3.14026 0.00000 0.00000 0.00000 0.00000 3.14026 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000127 0.000006 NO RMS Displacement 0.000020 0.000004 NO Predicted change in Energy=-8.366979D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965008 7.977801 6.696178 2 9 0 -2.000554 10.814040 2.790448 3 9 0 2.384586 9.355868 -0.047434 4 8 0 1.084284 8.430106 4.473322 5 7 0 1.112239 11.209728 5.093613 6 7 0 2.117116 10.937271 5.953584 7 7 0 2.694608 12.634662 4.573015 8 7 0 -0.488045 7.380433 6.491701 9 7 0 3.764727 4.202477 11.976115 10 6 0 3.038863 11.816490 5.600994 11 6 0 1.474425 12.219241 4.280175 12 6 0 -0.110564 10.438700 5.111384 13 6 0 -0.053999 9.196426 4.179093 14 6 0 -1.351654 8.342120 4.377333 15 6 0 -1.365913 7.116382 3.454369 16 6 0 -1.473553 7.894173 5.808173 17 6 0 -2.183213 7.277915 8.052646 18 6 0 -0.863216 7.031635 7.771603 19 6 0 2.980870 4.684912 11.265100 20 6 0 0.124510 6.436285 8.682370 21 6 0 -0.109853 6.366543 10.063971 22 6 0 0.820450 5.791085 10.913778 23 6 0 2.016713 5.277027 10.391877 24 6 0 2.266439 5.348616 9.014415 25 6 0 1.326455 5.923459 8.173226 26 6 0 0.067772 9.647529 2.727445 27 6 0 1.184453 9.289979 1.969983 28 6 0 1.297009 9.716444 0.655297 29 6 0 0.330564 10.498858 0.042113 30 6 0 -0.788111 10.862857 0.785098 31 6 0 -0.898400 10.436322 2.098822 32 1 0 3.991825 11.872377 6.110064 33 1 0 0.826386 12.616670 3.511535 34 1 0 0.907644 7.989445 5.327672 35 1 0 -2.211413 8.975234 4.141371 36 1 0 -2.733408 7.070015 8.959110 37 1 0 -1.019855 6.780917 10.485374 38 1 0 0.631549 5.744482 11.980847 39 1 0 3.191786 4.951568 8.610894 40 1 0 1.515280 5.972395 7.106727 41 1 0 1.959302 8.679495 2.416375 42 1 0 0.452551 10.813418 -0.988217 43 1 0 -1.576567 11.472915 0.358253 44 1 0 -0.940306 11.089426 4.830623 45 1 0 -0.256491 10.114575 6.143208 46 1 0 -0.483931 6.497378 3.634076 47 1 0 -2.259258 6.513446 3.636412 48 1 0 -1.368453 7.423873 2.405821 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.922312 0.000000 3 F 8.717427 5.423033 0.000000 4 O 4.641383 4.246343 4.794274 0.000000 5 N 5.444035 3.892380 5.611242 2.848130 0.000000 6 N 5.927723 5.193825 6.211650 3.089304 1.350393 7 N 7.630559 5.341980 5.674077 4.503485 2.192111 8 N 2.556170 5.270352 7.410442 2.765481 4.379391 9 N 9.349873 12.701484 13.154009 9.019396 10.173794 10 C 7.209815 5.856603 6.195763 4.069351 2.082660 11 C 6.598140 4.033529 5.268349 3.814061 1.346097 12 C 4.088453 3.016568 5.831956 2.422651 1.445700 13 C 4.036674 2.886882 4.882178 1.403391 2.499969 14 C 2.848277 3.008266 5.879264 2.439416 3.847987 15 C 3.715976 3.810018 5.598587 2.961013 5.058047 16 C 1.737810 4.232023 7.163095 2.934550 4.264953 17 C 1.714949 6.342576 9.528588 4.981530 5.922418 18 C 2.543481 6.357046 8.779956 4.077638 5.341397 19 C 8.189727 11.584494 12.253441 7.984470 9.173453 20 C 3.983259 7.641687 9.478470 4.755268 6.053143 21 C 4.700010 8.732647 10.835074 6.077797 7.046589 22 C 6.074501 9.958746 11.631955 6.965164 7.957459 23 C 6.765347 10.226372 11.213898 6.770571 8.005412 24 C 6.297212 9.317502 9.909044 5.613786 7.145453 25 C 4.981832 7.997567 8.971083 4.475624 6.121646 26 C 5.266554 2.375434 3.626658 2.358708 3.021610 27 C 6.424699 3.624940 2.348326 2.648796 3.667113 28 C 7.594729 4.078909 1.344125 4.034505 4.686436 29 C 7.841754 3.617567 2.352329 4.948075 5.160814 30 C 6.928442 2.343892 3.609727 4.798660 4.721754 31 C 5.608108 1.354903 4.068389 3.687030 3.689119 32 H 7.994297 6.931704 6.843305 4.793949 3.124786 33 H 6.784963 3.429435 5.072187 4.303355 2.136391 34 H 4.107357 4.782620 5.739359 0.977393 3.235254 35 H 2.844261 2.291432 6.230103 3.356929 4.116599 36 H 2.449199 7.253082 10.608338 6.045404 6.846042 37 H 4.424269 8.742982 11.364887 6.579665 7.295977 38 H 6.771312 10.820897 12.680489 7.986268 8.805337 39 H 7.122523 9.757385 9.747620 5.801835 7.473978 40 H 4.925768 7.377864 7.961508 3.627798 5.625364 41 H 6.561854 4.514052 2.590116 2.249196 3.779841 42 H 8.875267 4.505112 2.596590 5.992301 6.130327 43 H 7.369727 2.555279 4.509679 5.768241 5.451842 44 H 4.154747 2.315659 6.152688 3.361341 2.072819 45 H 3.493943 3.843437 6.773107 2.724635 2.043143 46 H 4.209972 4.652464 5.472922 2.626608 5.185003 47 H 3.464764 4.390637 6.573841 3.943765 5.962005 48 H 4.611181 3.469974 4.882251 3.361991 5.264101 6 7 8 9 10 6 N 0.000000 7 N 2.262876 0.000000 8 N 4.441569 6.435648 0.000000 9 N 9.183841 11.271769 7.633104 0.000000 10 C 1.321727 1.358182 5.736815 9.957019 0.000000 11 C 2.203814 1.321808 5.670644 11.346430 2.086681 12 C 2.433194 3.602927 3.376502 10.051511 3.472307 13 C 3.300470 4.419444 2.972268 10.015774 4.295618 14 C 4.609962 5.902241 2.478147 10.052635 5.731076 15 C 5.742540 6.941946 3.172657 10.365059 6.789776 16 C 4.708981 6.432062 1.304747 8.894476 5.982424 17 C 6.024100 8.037146 2.306654 7.760794 7.340255 18 C 5.238470 7.367700 1.378609 6.862937 6.544662 19 C 8.249258 10.395406 6.487260 1.163064 9.107406 20 C 5.628111 7.868424 2.462858 5.393499 6.850908 21 C 6.538060 8.792322 3.732575 4.832375 7.715860 22 C 7.264165 9.515897 4.877802 3.510128 8.333818 23 C 7.193532 9.404973 5.090139 2.592299 8.170797 24 C 6.373700 8.543760 4.252006 3.511433 7.354010 25 C 5.539880 7.737804 2.871012 4.834140 6.654061 26 C 4.033760 4.385129 4.429253 11.351386 4.667874 27 C 4.410500 4.499249 5.185513 11.517949 4.796491 28 C 5.498622 5.081121 6.535057 12.831772 5.648377 29 C 6.191080 5.538902 7.210539 13.923300 6.322356 30 C 5.929514 5.442145 6.691983 13.795936 6.224789 31 C 4.919703 4.885083 5.366957 12.576425 5.447211 32 H 2.100819 2.150900 6.355506 9.658648 1.081856 33 H 3.232641 2.148794 6.166627 12.291525 3.146614 34 H 3.247194 5.033964 1.916718 8.167364 4.388972 35 H 5.086243 6.135696 3.322264 10.948820 6.145618 36 H 6.893217 8.925609 3.350540 7.716919 8.192989 37 H 6.903115 9.111508 4.073287 5.635857 8.104774 38 H 8.093199 10.325056 5.836142 3.492077 9.130551 39 H 6.636630 8.693768 4.891986 3.494869 7.497335 40 H 5.132440 7.224702 2.524706 5.648323 6.224305 41 H 4.199323 4.564550 4.928017 10.709429 4.598694 42 H 7.139658 6.266661 8.283675 14.924775 7.149326 43 H 6.725916 6.112022 7.453353 14.709296 6.993323 44 H 3.260678 3.958120 4.089053 10.982962 4.117752 45 H 2.519286 4.186328 2.765971 9.227453 3.748316 46 H 5.644309 6.975025 2.990957 9.638842 6.676211 47 H 6.640194 7.930152 3.470092 10.544175 7.749319 48 H 6.089318 6.953957 4.179882 11.327729 6.994902 11 12 13 14 15 11 C 0.000000 12 C 2.524565 0.000000 13 C 3.388762 1.554224 0.000000 14 C 4.798775 2.544560 1.566221 0.000000 15 C 5.898190 3.919107 2.563772 1.534438 0.000000 16 C 5.452667 2.969491 2.522875 1.504267 2.481318 17 C 7.212944 4.789307 4.818573 3.915603 4.673138 18 C 6.675770 4.387635 4.271683 3.671105 4.347228 19 C 10.383866 8.973921 8.931723 8.921169 9.263589 20 C 7.392170 5.369034 5.284860 4.934025 5.478675 21 C 8.379518 6.411754 6.530172 6.146773 6.769548 22 C 9.260322 7.492322 7.597169 7.345129 7.885389 23 C 9.265060 7.684517 7.632053 7.544232 7.934381 24 C 8.381277 6.840523 6.600789 6.599560 6.872633 25 C 7.403690 5.641569 5.345191 5.237460 5.562330 26 C 3.317129 2.518118 1.524994 2.537912 2.998430 27 C 3.741877 3.586785 2.534301 3.622929 3.665009 28 C 4.408538 4.728596 3.809564 4.770507 4.656853 29 C 4.714796 5.088784 4.354173 5.125964 5.095358 30 C 4.378860 4.399515 3.851639 4.424461 4.636264 31 C 3.683395 3.113876 2.564738 3.127737 3.616363 32 H 3.131471 4.458967 5.220925 6.634594 7.640521 33 H 1.081069 2.860235 3.594270 4.874961 5.921369 34 H 4.394277 2.661274 1.923745 2.476278 3.072550 35 H 4.912051 2.737923 2.169051 1.093480 2.154571 36 H 8.130979 5.747377 5.877875 4.951785 5.672245 37 H 8.619821 6.563989 6.821784 6.313130 7.047504 38 H 10.096202 8.353199 8.558811 8.276124 8.864129 39 H 8.632701 7.297994 6.942247 7.075431 7.214484 40 H 6.856687 5.154866 4.629044 4.613512 4.790584 41 H 4.029722 3.826516 2.725395 3.862850 3.818090 42 H 5.547658 6.136990 5.438046 6.176698 6.058998 43 H 5.024642 5.080454 4.701003 5.099556 5.348803 44 H 2.722205 1.091211 2.189402 2.814671 4.226144 45 H 3.300998 1.091336 2.177555 2.731171 4.177299 46 H 6.082131 4.225620 2.786888 2.169895 1.092406 47 H 6.849155 4.711693 3.515118 2.171810 1.093040 48 H 5.881387 4.241644 2.830941 2.174930 1.092708 16 17 18 19 20 16 C 0.000000 17 C 2.433321 0.000000 18 C 2.229695 1.371871 0.000000 19 C 7.740755 6.611451 5.699880 0.000000 20 C 3.597256 2.535839 1.469537 4.230437 0.000000 21 C 4.722833 3.029001 2.502969 3.717951 1.403073 22 C 5.979350 4.406669 3.774514 2.452439 2.424829 23 C 6.327856 5.207201 4.270654 1.429236 2.801202 24 C 5.545033 4.944350 3.764555 2.452854 2.425106 25 C 4.161398 3.763889 2.486768 3.718974 1.402459 26 C 3.865337 6.248182 5.757879 10.295885 6.765829 27 C 4.872881 7.237981 6.553767 10.527723 7.370426 28 C 6.127709 8.531069 7.906743 11.862530 8.750319 29 C 6.579261 8.992340 8.555218 12.914392 9.549921 30 C 5.874879 8.222857 7.968385 12.735881 9.099139 31 C 4.533499 6.861071 6.616160 11.495568 7.771084 32 H 6.766654 7.938123 7.054426 8.902588 7.150104 33 H 5.732909 7.627691 7.224648 11.299218 8.088715 34 H 2.431061 4.181525 3.166409 7.104312 3.778836 35 H 2.119283 4.263773 4.332874 9.803784 5.702935 36 H 3.492116 1.080562 2.215685 6.607516 2.940390 37 H 4.829222 2.742002 2.729826 4.583340 2.163138 38 H 6.866915 5.070016 4.648529 2.674750 3.408171 39 H 6.187047 5.883379 4.634019 2.675892 3.408471 40 H 3.783199 4.034600 2.687247 4.593216 2.152228 41 H 4.889327 7.133892 6.273797 9.762183 6.903705 42 H 7.643480 10.059037 9.631592 13.931789 10.620129 43 H 6.520708 8.784630 8.671309 13.631086 9.876853 44 H 3.383726 5.143333 5.012083 9.889182 6.133638 45 H 2.554148 3.924901 3.538969 8.136062 4.485791 46 H 2.767144 4.797974 4.189083 8.574521 5.085194 47 H 2.690778 4.482557 4.395141 9.433947 5.581218 48 H 3.436310 5.707168 5.403770 10.242331 6.526816 21 22 23 24 25 21 C 0.000000 22 C 1.385203 0.000000 23 C 2.411816 1.402741 0.000000 24 C 2.790073 2.427805 1.401745 0.000000 25 C 2.415414 2.790015 2.411793 1.386223 0.000000 26 C 8.038721 9.080459 9.035662 7.927218 6.716362 27 C 8.702549 9.610734 9.366149 8.144265 7.059309 28 C 10.085844 10.994179 10.725082 9.481169 8.420621 29 C 10.849315 11.857327 11.714446 10.524961 9.383020 30 C 10.333168 11.441176 11.461185 10.366233 9.135288 31 C 8.979338 10.111188 10.192692 9.150212 7.887604 32 H 7.922838 8.373494 8.107629 7.346541 6.837431 33 H 9.103573 10.068854 10.130466 9.229303 8.171934 34 H 5.108976 6.003746 5.850933 4.734171 3.541310 35 H 6.804338 8.074435 8.403727 7.546528 6.171361 36 H 2.932342 4.252798 5.275536 5.288170 4.291234 37 H 1.085076 2.133078 3.389864 3.874911 3.403885 38 H 2.147335 1.084662 2.159171 3.410175 3.874649 39 H 3.874843 3.410468 2.158383 1.084778 2.148391 40 H 3.397309 3.874183 3.395171 2.143039 1.084191 41 H 8.253295 9.046864 8.671144 7.397515 6.413858 42 H 11.926519 12.923492 12.751658 11.541529 10.421489 43 H 11.064685 12.224892 12.327786 11.278514 10.014879 44 H 7.098113 8.256964 8.570619 7.793859 6.557318 45 H 5.426014 6.527687 6.827922 6.109285 4.918551 46 H 6.442097 7.429288 7.308239 6.150792 4.920444 47 H 6.779015 7.935141 8.090055 7.124724 5.812754 48 H 7.832579 8.935470 8.935625 7.822573 6.540393 26 27 28 29 30 26 C 0.000000 27 C 1.395911 0.000000 28 C 2.410304 1.386701 0.000000 29 C 2.829280 2.430473 1.386428 0.000000 30 C 2.445868 2.787276 2.383030 1.391386 0.000000 31 C 1.396728 2.380961 2.724299 2.396730 1.385629 32 H 5.638284 5.629421 6.454809 7.218823 7.226492 33 H 3.163240 3.683947 4.097669 4.094857 3.621591 34 H 3.196218 3.611383 4.996521 5.879397 5.636228 35 H 2.765113 4.043005 5.001112 5.058358 4.105299 36 H 7.302317 8.314191 9.602143 10.032832 9.218694 37 H 8.341814 9.146926 10.517394 11.167292 10.526695 38 H 10.058681 10.634549 12.020291 12.854106 12.391852 39 H 8.150245 8.182475 9.464975 10.601086 10.584234 40 H 5.897457 6.123883 7.462338 8.473558 8.317765 41 H 2.147496 1.082750 2.148322 3.405875 3.869937 42 H 3.913246 3.406977 2.148860 1.084163 2.164793 43 H 3.413056 3.871190 3.380956 2.164689 1.084449 44 H 2.742015 3.991975 4.931937 4.989359 4.054722 45 H 3.462761 4.491334 5.717433 6.141308 5.436166 46 H 3.324126 3.653948 4.733630 5.438515 5.221744 47 H 4.007963 4.727078 5.638553 5.958999 5.404780 48 H 2.666615 3.192121 3.927455 4.234301 3.845797 31 32 33 34 35 31 C 0.000000 32 H 6.485878 0.000000 33 H 3.118423 4.162490 0.000000 34 H 4.435592 5.020107 4.971536 0.000000 35 H 2.833864 7.123858 4.783823 3.479599 0.000000 36 H 7.858933 8.741195 8.550648 5.223978 5.207010 37 H 9.149371 8.377544 9.278957 5.637170 6.817713 38 H 11.045747 9.127357 10.908444 7.027149 8.943018 39 H 9.445593 7.402150 9.505386 5.022504 8.084620 40 H 7.129628 6.475832 7.585932 2.757308 5.630153 41 H 3.369531 5.288571 4.240780 3.171405 4.523045 42 H 3.390734 8.002090 4.862020 6.933425 6.065335 43 H 2.136356 8.015603 4.126202 6.557514 4.577490 44 H 2.809099 5.155181 2.682101 3.643057 2.561364 45 H 4.107631 4.597734 3.789301 2.556655 3.021120 46 H 4.247831 7.419806 6.259207 2.651606 3.062893 47 H 4.427762 8.597275 6.840039 3.881779 2.513499 48 H 3.064318 7.889435 5.745003 3.746693 2.475770 36 37 38 39 40 36 H 0.000000 37 H 2.312860 0.000000 38 H 4.712840 2.457188 0.000000 39 H 6.302142 4.959648 4.305822 0.000000 40 H 4.763134 4.300683 4.958827 2.472909 0.000000 41 H 8.210928 8.808446 10.092391 7.334066 5.433687 42 H 11.095617 12.250401 13.925615 11.576166 9.491733 43 H 9.731318 11.175122 13.144406 11.548646 9.238892 44 H 6.034508 7.109556 9.064483 8.308907 6.115109 45 H 4.830503 5.527242 7.346043 6.681072 4.607081 46 H 5.808963 6.878073 8.454569 6.377236 4.041257 47 H 5.372682 6.965339 8.864405 7.543131 5.155867 48 H 6.703277 8.112588 9.924791 8.087707 5.702738 41 42 43 44 45 41 H 0.000000 42 H 4.291290 0.000000 43 H 4.953930 2.522942 0.000000 44 H 4.477062 5.989585 4.533650 0.000000 45 H 4.567109 7.200579 6.087150 1.772235 0.000000 46 H 3.494828 6.393026 6.056470 4.767275 4.408127 47 H 4.896582 6.872471 5.984039 4.909722 4.823197 48 H 3.556776 5.130747 4.542090 4.415796 4.737552 46 47 48 46 H 0.000000 47 H 1.775401 0.000000 48 H 1.774650 1.771091 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2295882 0.0722157 0.0655256 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2351469654 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-53453.chk" B after Tr= -0.000012 -0.000006 0.000010 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40649283. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 183. Iteration 1 A*A^-1 deviation from orthogonality is 1.92D-15 for 1396 612. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 183. Iteration 1 A^-1*A deviation from orthogonality is 2.69D-15 for 2461 2214. Error on total polarization charges = 0.00935 SCF Done: E(RAPF) = -1794.20712089 A.U. after 4 cycles NFock= 4 Conv=0.25D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000042 0.000000272 -0.000000079 2 9 0.000000353 0.000000754 0.000000503 3 9 0.000000035 0.000000689 0.000000035 4 8 -0.000000015 -0.000000010 0.000000023 5 7 0.000000235 0.000000062 0.000000396 6 7 0.000000478 -0.000000376 0.000000337 7 7 0.000000548 -0.000000196 0.000000736 8 7 -0.000000278 0.000000051 -0.000000283 9 7 -0.000000492 -0.000001631 -0.000000906 10 6 0.000000506 -0.000000345 0.000000547 11 6 0.000000585 0.000000000 0.000000647 12 6 0.000000150 -0.000000012 0.000000364 13 6 0.000000020 0.000000403 -0.000000023 14 6 -0.000000048 0.000000521 0.000000037 15 6 -0.000000197 0.000000582 -0.000000217 16 6 0.000000084 0.000000129 -0.000000129 17 6 -0.000000187 -0.000000104 -0.000000098 18 6 -0.000000150 -0.000000294 -0.000000225 19 6 -0.000000337 -0.000001439 -0.000000706 20 6 -0.000000200 -0.000000570 -0.000000282 21 6 -0.000000180 -0.000000749 -0.000000329 22 6 -0.000000144 -0.000001082 -0.000000536 23 6 -0.000000413 -0.000001084 -0.000000651 24 6 -0.000000372 -0.000000921 -0.000000572 25 6 -0.000000219 -0.000000686 -0.000000492 26 6 0.000000050 0.000000551 0.000000138 27 6 -0.000000082 0.000000560 0.000000171 28 6 0.000000066 0.000000635 0.000000376 29 6 0.000000152 0.000001005 0.000000235 30 6 0.000000162 0.000001021 0.000000447 31 6 0.000000232 0.000000666 0.000000627 32 1 0.000000467 -0.000000616 0.000000498 33 1 0.000000521 0.000000271 0.000000712 34 1 -0.000000060 -0.000000056 -0.000000097 35 1 0.000000016 0.000000591 0.000000123 36 1 -0.000000086 -0.000000204 -0.000000137 37 1 -0.000000130 -0.000000672 -0.000000282 38 1 -0.000000215 -0.000001198 -0.000000513 39 1 -0.000000443 -0.000000981 -0.000000712 40 1 -0.000000345 -0.000000459 -0.000000518 41 1 -0.000000073 0.000000349 -0.000000071 42 1 0.000000158 0.000001149 0.000000365 43 1 0.000000256 0.000001202 0.000000567 44 1 0.000000347 0.000000328 0.000000425 45 1 0.000000241 -0.000000046 0.000000313 46 1 -0.000000372 0.000000450 -0.000000355 47 1 -0.000000347 0.000000698 -0.000000283 48 1 -0.000000233 0.000000793 -0.000000126 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001631 RMS 0.000000499 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000322 RMS 0.000000054 Search for a local minimum. Step number 156 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 156 DE= 2.36D-11 DEPred=-8.37D-12 R=-2.83D+00 Trust test=-2.83D+00 RLast= 5.80D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 ITU= 0 -1 -1 0 -1 -1 0 -1 -1 -1 -1 0 -1 0 0 -1 0 -1 -1 -1 ITU= 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 ITU= 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 0 -1 -1 0 ITU= -1 -1 0 0 -1 0 -1 0 0 -1 -1 0 0 0 -1 -1 0 -1 0 -1 Eigenvalues --- 0.00222 0.00286 0.00302 0.00402 0.00504 Eigenvalues --- 0.00813 0.00948 0.01268 0.01473 0.01637 Eigenvalues --- 0.01795 0.01929 0.02049 0.02068 0.02079 Eigenvalues --- 0.02129 0.02143 0.02154 0.02175 0.02186 Eigenvalues --- 0.02195 0.02202 0.02213 0.02229 0.02234 Eigenvalues --- 0.02255 0.02268 0.02290 0.02305 0.02413 Eigenvalues --- 0.02476 0.02502 0.03123 0.04586 0.04694 Eigenvalues --- 0.04884 0.05088 0.05497 0.05563 0.05582 Eigenvalues --- 0.05801 0.06104 0.06284 0.06627 0.07318 Eigenvalues --- 0.07400 0.08459 0.08638 0.09900 0.12600 Eigenvalues --- 0.15078 0.15507 0.15784 0.15944 0.15959 Eigenvalues --- 0.15994 0.16001 0.16002 0.16011 0.16021 Eigenvalues --- 0.16026 0.16121 0.16191 0.16967 0.18637 Eigenvalues --- 0.19119 0.19349 0.20690 0.21998 0.22062 Eigenvalues --- 0.22355 0.22818 0.23015 0.23409 0.23760 Eigenvalues --- 0.23982 0.24477 0.24678 0.24852 0.24981 Eigenvalues --- 0.25087 0.25173 0.25808 0.26404 0.26583 Eigenvalues --- 0.27226 0.28521 0.29405 0.30088 0.31096 Eigenvalues --- 0.32188 0.33623 0.34445 0.34502 0.34532 Eigenvalues --- 0.34671 0.34741 0.34816 0.34997 0.35354 Eigenvalues --- 0.35415 0.35439 0.35466 0.35496 0.35577 Eigenvalues --- 0.35686 0.35982 0.36126 0.36543 0.37110 Eigenvalues --- 0.39627 0.40892 0.41299 0.42137 0.42340 Eigenvalues --- 0.42872 0.44216 0.45320 0.45568 0.46570 Eigenvalues --- 0.46785 0.46879 0.47225 0.47366 0.47549 Eigenvalues --- 0.47935 0.48504 0.49181 0.51298 0.51475 Eigenvalues --- 0.52637 0.53756 0.54057 0.56218 0.59269 Eigenvalues --- 0.65091 0.67583 1.26679 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 156 155 154 153 152 151 150 149 148 147 RFO step: Lambda=-3.68276038D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.21648121D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002017 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28399 0.00000 0.00000 0.00000 0.00000 3.28399 R2 3.24078 0.00000 0.00000 0.00000 0.00000 3.24078 R3 2.56040 -0.00000 0.00000 -0.00000 -0.00000 2.56039 R4 2.54003 0.00000 0.00000 0.00000 0.00000 2.54003 R5 2.65202 0.00000 0.00000 0.00000 0.00000 2.65202 R6 1.84701 0.00000 0.00000 0.00000 0.00000 1.84701 R7 2.55187 0.00000 0.00000 0.00000 0.00000 2.55187 R8 2.54375 -0.00000 0.00000 -0.00000 -0.00000 2.54375 R9 2.73198 0.00000 0.00000 0.00000 0.00000 2.73198 R10 2.49770 0.00000 0.00000 -0.00000 -0.00000 2.49770 R11 2.56659 -0.00000 0.00000 -0.00000 -0.00000 2.56659 R12 2.49785 0.00000 0.00000 0.00000 0.00000 2.49785 R13 2.46561 -0.00000 0.00000 -0.00000 -0.00000 2.46561 R14 2.60519 0.00000 0.00000 0.00000 0.00000 2.60519 R15 2.19787 -0.00000 0.00000 -0.00000 -0.00000 2.19787 R16 2.04441 -0.00000 0.00000 -0.00000 -0.00000 2.04441 R17 2.04293 0.00000 0.00000 0.00000 0.00000 2.04293 R18 2.93706 -0.00000 0.00000 -0.00000 -0.00000 2.93706 R19 2.06209 0.00000 0.00000 0.00000 0.00000 2.06209 R20 2.06233 0.00000 0.00000 0.00000 0.00000 2.06233 R21 2.95973 -0.00000 0.00000 -0.00000 -0.00000 2.95973 R22 2.88182 -0.00000 0.00000 -0.00000 -0.00000 2.88182 R23 2.89967 -0.00000 0.00000 -0.00000 -0.00000 2.89967 R24 2.84265 -0.00000 0.00000 -0.00000 -0.00000 2.84265 R25 2.06638 0.00000 0.00000 0.00000 0.00000 2.06638 R26 2.06435 -0.00000 0.00000 -0.00000 -0.00000 2.06435 R27 2.06555 0.00000 0.00000 0.00000 0.00000 2.06555 R28 2.06492 -0.00000 0.00000 -0.00000 -0.00000 2.06492 R29 2.59246 0.00000 0.00000 -0.00000 -0.00000 2.59246 R30 2.04197 0.00000 0.00000 0.00000 0.00000 2.04197 R31 2.77702 0.00000 0.00000 0.00000 0.00000 2.77702 R32 2.70086 0.00000 0.00000 0.00000 0.00000 2.70086 R33 2.65142 0.00000 0.00000 -0.00000 -0.00000 2.65142 R34 2.65026 0.00000 0.00000 0.00000 0.00000 2.65026 R35 2.61765 0.00000 0.00000 0.00000 0.00000 2.61765 R36 2.05050 0.00000 0.00000 0.00000 0.00000 2.05050 R37 2.65080 -0.00000 0.00000 -0.00000 -0.00000 2.65080 R38 2.04971 -0.00000 0.00000 -0.00000 -0.00000 2.04971 R39 2.64891 -0.00000 0.00000 0.00000 0.00000 2.64891 R40 2.61958 -0.00000 0.00000 -0.00000 -0.00000 2.61958 R41 2.04993 -0.00000 0.00000 -0.00000 -0.00000 2.04993 R42 2.04882 0.00000 0.00000 0.00000 0.00000 2.04882 R43 2.63789 -0.00000 0.00000 -0.00000 -0.00000 2.63789 R44 2.63943 -0.00000 0.00000 -0.00000 -0.00000 2.63943 R45 2.62049 -0.00000 0.00000 -0.00000 -0.00000 2.62049 R46 2.04610 -0.00000 0.00000 -0.00000 -0.00000 2.04610 R47 2.61997 0.00000 0.00000 0.00000 0.00000 2.61997 R48 2.62934 0.00000 0.00000 0.00000 0.00000 2.62934 R49 2.04877 0.00000 0.00000 0.00000 0.00000 2.04877 R50 2.61846 0.00000 0.00000 0.00000 0.00000 2.61846 R51 2.04931 0.00000 0.00000 0.00000 0.00000 2.04931 A1 1.56409 0.00000 0.00000 0.00000 0.00000 1.56409 A2 1.85758 0.00000 0.00000 0.00000 0.00000 1.85758 A3 1.91338 -0.00000 0.00000 -0.00000 -0.00000 1.91338 A4 2.11061 0.00000 0.00000 0.00000 0.00000 2.11061 A5 2.25878 0.00000 0.00000 0.00000 0.00000 2.25878 A6 1.78733 0.00000 0.00000 0.00000 0.00000 1.78734 A7 1.78476 0.00000 0.00000 -0.00000 -0.00000 1.78476 A8 1.96107 0.00000 0.00000 0.00000 0.00000 1.96107 A9 2.01072 -0.00000 0.00000 -0.00000 -0.00000 2.01072 A10 2.12132 0.00000 0.00000 0.00000 0.00000 2.12132 A11 2.15113 0.00000 0.00000 -0.00000 -0.00000 2.15113 A12 1.92858 0.00000 0.00000 0.00000 0.00000 1.92858 A13 2.14607 -0.00000 0.00000 -0.00000 -0.00000 2.14607 A14 2.20848 -0.00000 0.00000 -0.00000 -0.00000 2.20848 A15 1.96939 0.00000 0.00000 0.00000 0.00000 1.96939 A16 1.89858 -0.00000 0.00000 -0.00000 -0.00000 1.89858 A17 1.85784 -0.00000 0.00000 0.00000 0.00000 1.85784 A18 1.92835 -0.00000 0.00000 -0.00000 -0.00000 1.92835 A19 1.91199 -0.00000 0.00000 0.00000 0.00000 1.91199 A20 1.89515 0.00000 0.00000 0.00000 0.00000 1.89515 A21 1.91794 0.00000 0.00000 0.00000 0.00000 1.91794 A22 1.92584 0.00000 0.00000 -0.00000 -0.00000 1.92584 A23 1.87164 0.00000 0.00000 0.00000 0.00000 1.87165 A24 1.90700 -0.00000 0.00000 -0.00000 -0.00000 1.90699 A25 1.91502 -0.00000 0.00000 -0.00000 -0.00000 1.91502 A26 1.92623 -0.00000 0.00000 -0.00000 -0.00000 1.92623 A27 1.94689 0.00000 0.00000 0.00000 0.00000 1.94689 A28 1.92833 -0.00000 0.00000 -0.00000 -0.00000 1.92833 A29 1.88421 -0.00000 0.00000 0.00000 0.00000 1.88421 A30 1.91082 0.00000 0.00000 0.00000 0.00000 1.91082 A31 1.90224 -0.00000 0.00000 -0.00000 -0.00000 1.90224 A32 1.89015 0.00000 0.00000 0.00000 0.00000 1.89015 A33 1.92431 0.00000 0.00000 0.00000 0.00000 1.92431 A34 1.92629 -0.00000 0.00000 -0.00000 -0.00000 1.92629 A35 1.93096 -0.00000 0.00000 -0.00000 -0.00000 1.93095 A36 1.89643 -0.00000 0.00000 0.00000 0.00000 1.89643 A37 1.89567 -0.00000 0.00000 0.00000 0.00000 1.89567 A38 1.88930 0.00000 0.00000 0.00000 0.00000 1.88930 A39 1.98177 -0.00000 0.00000 -0.00000 -0.00000 1.98177 A40 2.14274 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3.13882 -0.00000 0.00000 -0.00000 -0.00000 3.13882 D122 -0.00061 -0.00000 0.00000 -0.00000 -0.00000 -0.00061 D123 -0.00349 -0.00000 0.00000 -0.00000 -0.00000 -0.00349 D124 3.14026 -0.00000 0.00000 -0.00000 -0.00000 3.14026 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000130 0.000006 NO RMS Displacement 0.000020 0.000004 NO Predicted change in Energy=-8.823444D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965003 7.977806 6.696177 2 9 0 -2.000555 10.814032 2.790448 3 9 0 2.384591 9.355878 -0.047434 4 8 0 1.084289 8.430110 4.473324 5 7 0 1.112232 11.209733 5.093615 6 7 0 2.117107 10.937279 5.953589 7 7 0 2.694596 12.634677 4.573026 8 7 0 -0.488042 7.380429 6.491698 9 7 0 3.764720 4.202460 11.976112 10 6 0 3.038851 11.816504 5.601005 11 6 0 1.474416 12.219249 4.280180 12 6 0 -0.110569 10.438701 5.111382 13 6 0 -0.053997 9.196426 4.179092 14 6 0 -1.351649 8.342115 4.377330 15 6 0 -1.365902 7.116376 3.454368 16 6 0 -1.473549 7.894170 5.808170 17 6 0 -2.183208 7.277922 8.052647 18 6 0 -0.863213 7.031636 7.771602 19 6 0 2.980865 4.684899 11.265098 20 6 0 0.124512 6.436284 8.682369 21 6 0 -0.109836 6.366575 10.063975 22 6 0 0.820466 5.791113 10.913781 23 6 0 2.016711 5.277018 10.391876 24 6 0 2.266422 5.348576 9.014410 25 6 0 1.326440 5.923423 8.173221 26 6 0 0.067775 9.647529 2.727444 27 6 0 1.184457 9.289984 1.969983 28 6 0 1.297011 9.716449 0.655297 29 6 0 0.330563 10.498859 0.042112 30 6 0 -0.788113 10.862853 0.785097 31 6 0 -0.898400 10.436318 2.098821 32 1 0 3.991810 11.872396 6.110079 33 1 0 0.826378 12.616676 3.511539 34 1 0 0.907648 7.989448 5.327673 35 1 0 -2.211410 8.975227 4.141365 36 1 0 -2.733401 7.070025 8.959113 37 1 0 -1.019823 6.780979 10.485380 38 1 0 0.631577 5.744535 11.980854 39 1 0 3.191754 4.951499 8.610885 40 1 0 1.515253 5.972335 7.106718 41 1 0 1.959309 8.679503 2.416374 42 1 0 0.452549 10.813419 -0.988218 43 1 0 -1.576572 11.472908 0.358253 44 1 0 -0.940311 11.089424 4.830615 45 1 0 -0.256500 10.114576 6.143206 46 1 0 -0.483920 6.497374 3.634078 47 1 0 -2.259247 6.513439 3.636408 48 1 0 -1.368439 7.423867 2.405819 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.922302 0.000000 3 F 8.717427 5.423033 0.000000 4 O 4.641381 4.246341 4.794277 0.000000 5 N 5.444024 3.892377 5.611244 2.848131 0.000000 6 N 5.927711 5.193823 6.211655 3.089304 1.350393 7 N 7.630548 5.341982 5.674088 4.503489 2.192111 8 N 2.556170 5.270349 7.410444 2.765482 4.379393 9 N 9.349873 12.701484 13.154017 9.019400 10.173806 10 C 7.209803 5.856602 6.195773 4.069354 2.082660 11 C 6.598130 4.033530 5.268354 3.814064 1.346097 12 C 4.088443 3.016563 5.831956 2.422652 1.445700 13 C 4.036670 2.886879 4.882178 1.403391 2.499969 14 C 2.848277 3.008263 5.879264 2.439416 3.847987 15 C 3.715981 3.810017 5.598587 2.961013 5.058048 16 C 1.737811 4.232018 7.163096 2.934549 4.264951 17 C 1.714949 6.342568 9.528589 4.981528 5.922410 18 C 2.543481 6.357040 8.779958 4.077638 5.341394 19 C 8.189726 11.584494 12.253448 7.984473 9.173464 20 C 3.983259 7.641683 9.478473 4.755268 6.053145 21 C 4.700011 8.732633 10.835068 6.077787 7.046567 22 C 6.074502 9.958735 11.631951 6.965156 7.957443 23 C 6.765347 10.226371 11.213904 6.770573 8.005421 24 C 6.297210 9.317510 9.909059 5.613800 7.145484 25 C 4.981830 7.997574 8.971098 4.475640 6.121677 26 C 5.266551 2.375434 3.626658 2.358709 3.021611 27 C 6.424698 3.624939 2.348326 2.648798 3.667114 28 C 7.594727 4.078909 1.344125 4.034507 4.686438 29 C 7.841750 3.617567 2.352329 4.948076 5.160816 30 C 6.928435 2.343892 3.609727 4.798661 4.721755 31 C 5.608102 1.354903 4.068389 3.687029 3.689119 32 H 7.994284 6.931704 6.843317 4.793953 3.124786 33 H 6.784954 3.429438 5.072191 4.303357 2.136391 34 H 4.107355 4.782618 5.739362 0.977393 3.235255 35 H 2.844260 2.291428 6.230101 3.356930 4.116600 36 H 2.449200 7.253074 10.608339 6.045402 6.846032 37 H 4.424271 8.742959 11.364872 6.579646 7.295934 38 H 6.771314 10.820881 12.680480 7.986254 8.805309 39 H 7.122521 9.757400 9.747644 5.801858 7.474028 40 H 4.925764 7.377880 7.961533 3.627830 5.625419 41 H 6.561855 4.514052 2.590116 2.249200 3.779844 42 H 8.875262 4.505112 2.596590 5.992303 6.130329 43 H 7.369719 2.555279 4.509679 5.768241 5.451842 44 H 4.154740 2.315651 6.152684 3.361341 2.072819 45 H 3.493931 3.843430 6.773109 2.724637 2.043144 46 H 4.209977 4.652464 5.472927 2.626609 5.185005 47 H 3.464773 4.390633 6.573841 3.943765 5.962004 48 H 4.611186 3.469975 4.882249 3.361989 5.264101 6 7 8 9 10 6 N 0.000000 7 N 2.262875 0.000000 8 N 4.441571 6.435651 0.000000 9 N 9.183856 11.271785 7.633104 0.000000 10 C 1.321727 1.358182 5.736817 9.957035 0.000000 11 C 2.203814 1.321808 5.670647 11.346443 2.086681 12 C 2.433195 3.602928 3.376505 10.051522 3.472307 13 C 3.300470 4.419447 2.972270 10.015778 4.295619 14 C 4.609961 5.902243 2.478146 10.052635 5.731077 15 C 5.742539 6.941950 3.172655 10.365053 6.789778 16 C 4.708978 6.432061 1.304747 8.894475 5.982421 17 C 6.024090 8.037136 2.306655 7.760792 7.340243 18 C 5.238466 7.367697 1.378609 6.862937 6.544658 19 C 8.249271 10.395419 6.487260 1.163064 9.107420 20 C 5.628111 7.868425 2.462858 5.393499 6.850908 21 C 6.538034 8.792295 3.732573 4.832375 7.715831 22 C 7.264146 9.515876 4.877800 3.510128 8.333796 23 C 7.193541 9.404982 5.090139 2.592299 8.170807 24 C 6.373737 8.543798 4.252008 3.511433 7.354051 25 C 5.539917 7.737841 2.871016 4.834140 6.654100 26 C 4.033761 4.385135 4.429253 11.351390 4.667879 27 C 4.410503 4.499257 5.185515 11.517955 4.796498 28 C 5.498625 5.081131 6.535058 12.831778 5.648385 29 C 6.191083 5.538912 7.210539 13.923305 6.322364 30 C 5.929516 5.442152 6.691982 13.795940 6.224795 31 C 4.919703 4.885088 5.366956 12.576428 5.447214 32 H 2.100819 2.150900 6.355507 9.658666 1.081856 33 H 3.232641 2.148794 6.166631 12.291537 3.146614 34 H 3.247195 5.033967 1.916719 8.167366 4.388974 35 H 5.086243 6.135698 3.322264 10.948821 6.145619 36 H 6.893204 8.925596 3.350540 7.716916 8.192975 37 H 6.903064 9.111455 4.073282 5.635858 8.104719 38 H 8.093164 10.325018 5.836139 3.492077 9.130511 39 H 6.636690 8.693831 4.891989 3.494868 7.497403 40 H 5.132505 7.224766 2.524711 5.648324 6.224373 41 H 4.199326 4.564558 4.928021 10.709436 4.598701 42 H 7.139662 6.266672 8.283675 14.924781 7.149335 43 H 6.725917 6.112029 7.453351 14.709299 6.993328 44 H 3.260679 3.958119 4.089057 10.982974 4.117751 45 H 2.519287 4.186327 2.765975 9.227466 3.748316 46 H 5.644310 6.975031 2.990952 9.638833 6.676215 47 H 6.640193 7.930155 3.470090 10.544168 7.749321 48 H 6.089316 6.953961 4.179880 11.327722 6.994903 11 12 13 14 15 11 C 0.000000 12 C 2.524565 0.000000 13 C 3.388765 1.554223 0.000000 14 C 4.798776 2.544559 1.566221 0.000000 15 C 5.898193 3.919106 2.563772 1.534438 0.000000 16 C 5.452666 2.969489 2.522874 1.504266 2.481318 17 C 7.212936 4.789300 4.818571 3.915603 4.673142 18 C 6.675767 4.387634 4.271683 3.671104 4.347228 19 C 10.383877 8.973930 8.931727 8.921169 9.263583 20 C 7.392171 5.369037 5.284861 4.934025 5.478673 21 C 8.379495 6.411738 6.530162 6.146770 6.769550 22 C 9.260305 7.492312 7.597162 7.345127 7.885390 23 C 9.265068 7.684524 7.632056 7.544232 7.934376 24 C 8.381310 6.840547 6.600802 6.599562 6.872624 25 C 7.403722 5.641595 5.345205 5.237463 5.562321 26 C 3.317133 2.518117 1.524993 2.537911 2.998430 27 C 3.741882 3.586785 2.534302 3.622929 3.665010 28 C 4.408543 4.728596 3.809564 4.770506 4.656853 29 C 4.714802 5.088782 4.354173 5.125963 5.095357 30 C 4.378865 4.399513 3.851637 4.424459 4.636263 31 C 3.683399 3.113872 2.564737 3.127734 3.616362 32 H 3.131471 4.458968 5.220927 6.634595 7.640523 33 H 1.081069 2.860235 3.594273 4.874963 5.921372 34 H 4.394279 2.661276 1.923746 2.476278 3.072549 35 H 4.912053 2.737923 2.169051 1.093480 2.154570 36 H 8.130969 5.747370 5.877873 4.951786 5.672250 37 H 8.619775 6.563957 6.821765 6.313123 7.047510 38 H 10.096171 8.353180 8.558799 8.276121 8.864131 39 H 8.632755 7.298031 6.942269 7.075435 7.214471 40 H 6.856743 5.154909 4.629071 4.613517 4.790568 41 H 4.029726 3.826517 2.725396 3.862852 3.818091 42 H 5.547665 6.136988 5.438046 6.176696 6.058997 43 H 5.024646 5.080451 4.701002 5.099553 5.348801 44 H 2.722204 1.091211 2.189401 2.814671 4.226144 45 H 3.300998 1.091336 2.177555 2.731169 4.177298 46 H 6.082136 4.225621 2.786890 2.169896 1.092406 47 H 6.849157 4.711692 3.515118 2.171809 1.093040 48 H 5.881390 4.241642 2.830940 2.174930 1.092708 16 17 18 19 20 16 C 0.000000 17 C 2.433321 0.000000 18 C 2.229695 1.371871 0.000000 19 C 7.740755 6.611449 5.699879 0.000000 20 C 3.597256 2.535839 1.469538 4.230436 0.000000 21 C 4.722831 3.029004 2.502969 3.717952 1.403073 22 C 5.979349 4.406671 3.774514 2.452439 2.424829 23 C 6.327855 5.207200 4.270653 1.429236 2.801201 24 C 5.545034 4.944347 3.764555 2.452854 2.425106 25 C 4.161400 3.763886 2.486768 3.718974 1.402459 26 C 3.865336 6.248179 5.757878 10.295889 6.765829 27 C 4.872882 7.237981 6.553768 10.527728 7.370429 28 C 6.127708 8.531068 7.906743 11.862535 8.750321 29 C 6.579259 8.992338 8.555217 12.914396 9.549922 30 C 5.874876 8.222853 7.968383 12.735884 9.099138 31 C 4.533495 6.861066 6.616157 11.495570 7.771082 32 H 6.766652 7.938111 7.054421 8.902603 7.150104 33 H 5.732909 7.627684 7.224647 11.299229 8.088717 34 H 2.431061 4.181524 3.166408 7.104314 3.778836 35 H 2.119283 4.263773 4.332874 9.803785 5.702936 36 H 3.492117 1.080562 2.215685 6.607513 2.940388 37 H 4.829219 2.742008 2.729825 4.583341 2.163138 38 H 6.866914 5.070020 4.648529 2.674750 3.408171 39 H 6.187049 5.883375 4.634019 2.675892 3.408471 40 H 3.783201 4.034594 2.687245 4.593216 2.152228 41 H 4.889329 7.133894 6.273800 9.762190 6.903710 42 H 7.643478 10.059035 9.631591 13.931794 10.620130 43 H 6.520704 8.784624 8.671305 13.631088 9.876851 44 H 3.383726 5.143329 5.012084 9.889193 6.133642 45 H 2.554146 3.924892 3.538968 8.136074 4.485795 46 H 2.767143 4.797977 4.189082 8.574513 5.085191 47 H 2.690779 4.482564 4.395142 9.433941 5.581217 48 H 3.436310 5.707172 5.403770 10.242324 6.526814 21 22 23 24 25 21 C 0.000000 22 C 1.385203 0.000000 23 C 2.411816 1.402740 0.000000 24 C 2.790074 2.427806 1.401745 0.000000 25 C 2.415414 2.790016 2.411793 1.386223 0.000000 26 C 8.038712 9.080452 9.035665 7.927231 6.716375 27 C 8.702541 9.610729 9.366153 8.144280 7.059324 28 C 10.085836 10.994174 10.725087 9.481183 8.420635 29 C 10.849306 11.857321 11.714449 10.524974 9.383033 30 C 10.333158 11.441168 11.461187 10.366245 9.135299 31 C 8.979327 10.111179 10.192693 9.150223 7.887614 32 H 7.922806 8.373469 8.107639 7.346586 6.837472 33 H 9.103553 10.068840 10.130475 9.229333 8.171963 34 H 5.108967 6.003739 5.850935 4.734184 3.541325 35 H 6.804336 8.074433 8.403728 7.546531 6.171365 36 H 2.932347 4.252801 5.275533 5.288163 4.291228 37 H 1.085076 2.133079 3.389864 3.874911 3.403885 38 H 2.147336 1.084662 2.159171 3.410175 3.874649 39 H 3.874843 3.410468 2.158383 1.084778 2.148391 40 H 3.397309 3.874184 3.395171 2.143039 1.084191 41 H 8.253290 9.046861 8.671149 7.397531 6.413874 42 H 11.926511 12.923486 12.751661 11.541542 10.421502 43 H 11.064673 12.224883 12.327787 11.278524 10.014888 44 H 7.098101 8.256957 8.570628 7.793883 6.557343 45 H 5.425998 6.527678 6.827932 6.109313 4.918580 46 H 6.442098 7.429287 7.308232 6.150779 4.920431 47 H 6.779023 7.935146 8.090050 7.124710 5.812740 48 H 7.832579 8.935469 8.935620 7.822564 6.540384 26 27 28 29 30 26 C 0.000000 27 C 1.395910 0.000000 28 C 2.410304 1.386701 0.000000 29 C 2.829280 2.430473 1.386428 0.000000 30 C 2.445868 2.787276 2.383030 1.391386 0.000000 31 C 1.396727 2.380961 2.724299 2.396730 1.385629 32 H 5.638289 5.629429 6.454819 7.218833 7.226498 33 H 3.163244 3.683951 4.097673 4.094862 3.621596 34 H 3.196219 3.611385 4.996522 5.879398 5.636228 35 H 2.765112 4.043004 5.001110 5.058355 4.105295 36 H 7.302315 8.314191 9.602142 10.032830 9.218689 37 H 8.341795 9.146909 10.517378 11.167274 10.526675 38 H 10.058669 10.634539 12.020280 12.854094 12.391839 39 H 8.150266 8.182498 9.464998 10.601108 10.584254 40 H 5.897481 6.123909 7.462362 8.473580 8.317785 41 H 2.147496 1.082750 2.148322 3.405875 3.869937 42 H 3.913246 3.406977 2.148860 1.084163 2.164793 43 H 3.413056 3.871190 3.380956 2.164690 1.084449 44 H 2.742011 3.991972 4.931932 4.989353 4.054716 45 H 3.462761 4.491335 5.717433 6.141307 5.436162 46 H 3.324128 3.653952 4.733635 5.438518 5.221746 47 H 4.007963 4.727078 5.638552 5.958997 5.404777 48 H 2.666614 3.192120 3.927453 4.234300 3.845796 31 32 33 34 35 31 C 0.000000 32 H 6.485882 0.000000 33 H 3.118428 4.162490 0.000000 34 H 4.435591 5.020109 4.971538 0.000000 35 H 2.833861 7.123858 4.783826 3.479599 0.000000 36 H 7.858928 8.741180 8.550639 5.223977 5.207011 37 H 9.149350 8.377485 9.278916 5.637152 6.817707 38 H 11.045733 9.127312 10.908417 7.027137 8.943015 39 H 9.445612 7.402225 9.505434 5.022525 8.084626 40 H 7.129648 6.475904 7.585982 2.757340 5.630159 41 H 3.369531 5.288580 4.240784 3.171408 4.523046 42 H 3.390734 8.002101 4.862025 6.933427 6.065332 43 H 2.136356 8.015608 4.126207 6.557514 4.577485 44 H 2.809093 5.155181 2.682098 3.643059 2.561365 45 H 4.107627 4.597734 3.789301 2.556659 3.021118 46 H 4.247833 7.419811 6.259213 2.651605 3.062893 47 H 4.427759 8.597277 6.840042 3.881779 2.513497 48 H 3.064318 7.889437 5.745007 3.746690 2.475770 36 37 38 39 40 36 H 0.000000 37 H 2.312875 0.000000 38 H 4.712846 2.457189 0.000000 39 H 6.302133 4.959649 4.305822 0.000000 40 H 4.763124 4.300683 4.958828 2.472910 0.000000 41 H 8.210930 8.808432 10.092382 7.334092 5.433716 42 H 11.095614 12.250383 13.925604 11.576188 9.491755 43 H 9.731312 11.175101 13.144391 11.548665 9.238910 44 H 6.034504 7.109528 9.064468 8.308943 6.115148 45 H 4.830493 5.527206 7.346024 6.681113 4.607127 46 H 5.808966 6.878078 8.454570 6.377219 4.041236 47 H 5.372690 6.965355 8.864415 7.543110 5.155841 48 H 6.703281 8.112591 9.924792 8.087695 5.702725 41 42 43 44 45 41 H 0.000000 42 H 4.291289 0.000000 43 H 4.953930 2.522943 0.000000 44 H 4.477061 5.989579 4.533643 0.000000 45 H 4.567112 7.200578 6.087145 1.772236 0.000000 46 H 3.494833 6.393030 6.056472 4.767275 4.408128 47 H 4.896583 6.872468 5.984035 4.909721 4.823196 48 H 3.556774 5.130745 4.542090 4.415794 4.737550 46 47 48 46 H 0.000000 47 H 1.775401 0.000000 48 H 1.774650 1.771091 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2295883 0.0722156 0.0655256 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2349644769 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-53453.chk" B after Tr= 0.000012 0.000007 -0.000010 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40649283. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 725. Iteration 1 A*A^-1 deviation from orthogonality is 3.11D-15 for 2849 2420. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 725. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3151 1517. Error on total polarization charges = 0.00935 SCF Done: E(RAPF) = -1794.20712089 A.U. after 3 cycles NFock= 3 Conv=0.90D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000026 0.000000217 0.000000041 2 9 0.000000188 0.000000855 0.000000416 3 9 -0.000000070 0.000000699 0.000000136 4 8 -0.000000070 0.000000153 -0.000000103 5 7 0.000000468 -0.000000137 0.000000485 6 7 0.000000274 -0.000000323 0.000000482 7 7 0.000000536 -0.000000196 0.000000631 8 7 0.000000013 -0.000000184 -0.000000098 9 7 -0.000000432 -0.000001651 -0.000000856 10 6 0.000000447 -0.000000436 0.000000460 11 6 0.000000446 0.000000140 0.000000611 12 6 0.000000341 0.000000237 0.000000340 13 6 0.000000105 0.000000184 0.000000246 14 6 -0.000000057 0.000000351 -0.000000003 15 6 -0.000000305 0.000000617 -0.000000202 16 6 -0.000000282 0.000000278 -0.000000028 17 6 -0.000000038 -0.000000106 -0.000000226 18 6 -0.000000144 -0.000000214 -0.000000193 19 6 -0.000000248 -0.000001513 -0.000000626 20 6 -0.000000229 -0.000000521 -0.000000458 21 6 -0.000000199 -0.000000767 -0.000000438 22 6 -0.000000453 -0.000000961 -0.000000441 23 6 -0.000000324 -0.000001113 -0.000000665 24 6 -0.000000335 -0.000000884 -0.000000786 25 6 -0.000000389 -0.000000561 -0.000000492 26 6 0.000000162 0.000000504 0.000000236 27 6 0.000000066 0.000000465 0.000000096 28 6 0.000000042 0.000000779 0.000000058 29 6 0.000000138 0.000000946 0.000000429 30 6 0.000000217 0.000000988 0.000000470 31 6 0.000000129 0.000000862 0.000000204 32 1 0.000000506 -0.000000659 0.000000508 33 1 0.000000542 0.000000276 0.000000738 34 1 -0.000000092 -0.000000062 -0.000000119 35 1 0.000000050 0.000000596 0.000000177 36 1 -0.000000143 -0.000000182 -0.000000216 37 1 -0.000000101 -0.000000749 -0.000000270 38 1 -0.000000226 -0.000001232 -0.000000476 39 1 -0.000000382 -0.000000964 -0.000000712 40 1 -0.000000288 -0.000000462 -0.000000459 41 1 -0.000000048 0.000000288 0.000000028 42 1 0.000000156 0.000001132 0.000000431 43 1 0.000000307 0.000001175 0.000000580 44 1 0.000000357 0.000000257 0.000000563 45 1 0.000000249 -0.000000027 0.000000300 46 1 -0.000000302 0.000000437 -0.000000329 47 1 -0.000000318 0.000000690 -0.000000301 48 1 -0.000000238 0.000000781 -0.000000171 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001651 RMS 0.000000499 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000285 RMS 0.000000055 Search for a local minimum. Step number 157 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 157 DE= -1.41D-11 DEPred=-8.82D-12 R= 1.60D+00 Trust test= 1.60D+00 RLast= 5.97D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 ITU= -1 0 -1 -1 0 -1 -1 0 -1 -1 -1 -1 0 -1 0 0 -1 0 -1 -1 ITU= -1 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 0 ITU= -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 0 -1 -1 ITU= 0 -1 -1 0 0 -1 0 -1 0 0 -1 -1 0 0 0 -1 -1 0 -1 0 Eigenvalues --- 0.00222 0.00286 0.00302 0.00402 0.00504 Eigenvalues --- 0.00813 0.00948 0.01268 0.01473 0.01637 Eigenvalues --- 0.01795 0.01929 0.02049 0.02068 0.02079 Eigenvalues --- 0.02129 0.02143 0.02154 0.02175 0.02186 Eigenvalues --- 0.02195 0.02202 0.02213 0.02229 0.02234 Eigenvalues --- 0.02255 0.02268 0.02290 0.02305 0.02413 Eigenvalues --- 0.02476 0.02502 0.03123 0.04586 0.04694 Eigenvalues --- 0.04884 0.05088 0.05497 0.05563 0.05582 Eigenvalues --- 0.05801 0.06104 0.06284 0.06627 0.07318 Eigenvalues --- 0.07400 0.08459 0.08638 0.09900 0.12600 Eigenvalues --- 0.15078 0.15507 0.15784 0.15944 0.15959 Eigenvalues --- 0.15994 0.16001 0.16002 0.16011 0.16021 Eigenvalues --- 0.16026 0.16121 0.16191 0.16967 0.18637 Eigenvalues --- 0.19119 0.19349 0.20690 0.21998 0.22062 Eigenvalues --- 0.22355 0.22818 0.23015 0.23409 0.23760 Eigenvalues --- 0.23982 0.24477 0.24678 0.24852 0.24981 Eigenvalues --- 0.25087 0.25173 0.25808 0.26404 0.26583 Eigenvalues --- 0.27226 0.28521 0.29405 0.30088 0.31096 Eigenvalues --- 0.32188 0.33623 0.34445 0.34502 0.34532 Eigenvalues --- 0.34671 0.34741 0.34816 0.34997 0.35354 Eigenvalues --- 0.35415 0.35439 0.35466 0.35496 0.35577 Eigenvalues --- 0.35686 0.35982 0.36126 0.36543 0.37110 Eigenvalues --- 0.39627 0.40892 0.41299 0.42137 0.42340 Eigenvalues --- 0.42872 0.44216 0.45320 0.45568 0.46570 Eigenvalues --- 0.46785 0.46879 0.47225 0.47366 0.47549 Eigenvalues --- 0.47935 0.48504 0.49181 0.51298 0.51475 Eigenvalues --- 0.52637 0.53756 0.54057 0.56218 0.59269 Eigenvalues --- 0.65091 0.67583 1.26679 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 157 156 155 154 153 152 151 150 149 148 RFO step: Lambda=-4.31565162D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.21648124D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002375 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28399 -0.00000 0.00000 -0.00000 -0.00000 3.28399 R2 3.24078 -0.00000 0.00000 -0.00000 -0.00000 3.24078 R3 2.56039 0.00000 0.00000 0.00000 0.00000 2.56039 R4 2.54003 -0.00000 0.00000 -0.00000 -0.00000 2.54003 R5 2.65202 -0.00000 0.00000 -0.00000 -0.00000 2.65202 R6 1.84701 -0.00000 0.00000 -0.00000 -0.00000 1.84701 R7 2.55187 -0.00000 0.00000 -0.00000 -0.00000 2.55187 R8 2.54375 0.00000 0.00000 0.00000 0.00000 2.54375 R9 2.73198 -0.00000 0.00000 -0.00000 -0.00000 2.73198 R10 2.49770 0.00000 0.00000 0.00000 0.00000 2.49770 R11 2.56659 0.00000 0.00000 -0.00000 -0.00000 2.56659 R12 2.49785 -0.00000 0.00000 -0.00000 -0.00000 2.49785 R13 2.46561 0.00000 0.00000 0.00000 0.00000 2.46561 R14 2.60519 -0.00000 0.00000 0.00000 0.00000 2.60519 R15 2.19787 0.00000 0.00000 0.00000 0.00000 2.19787 R16 2.04441 0.00000 0.00000 0.00000 0.00000 2.04441 R17 2.04293 -0.00000 0.00000 -0.00000 -0.00000 2.04293 R18 2.93706 0.00000 0.00000 0.00000 0.00000 2.93706 R19 2.06209 -0.00000 0.00000 -0.00000 -0.00000 2.06209 R20 2.06233 -0.00000 0.00000 0.00000 0.00000 2.06233 R21 2.95973 0.00000 0.00000 -0.00000 -0.00000 2.95973 R22 2.88182 0.00000 0.00000 0.00000 0.00000 2.88182 R23 2.89967 0.00000 0.00000 0.00000 0.00000 2.89967 R24 2.84265 0.00000 0.00000 0.00000 0.00000 2.84265 R25 2.06638 -0.00000 0.00000 -0.00000 -0.00000 2.06638 R26 2.06435 0.00000 0.00000 0.00000 0.00000 2.06435 R27 2.06555 -0.00000 0.00000 -0.00000 -0.00000 2.06555 R28 2.06492 0.00000 0.00000 0.00000 0.00000 2.06492 R29 2.59246 -0.00000 0.00000 0.00000 0.00000 2.59246 R30 2.04197 -0.00000 0.00000 -0.00000 -0.00000 2.04197 R31 2.77702 -0.00000 0.00000 -0.00000 -0.00000 2.77702 R32 2.70086 0.00000 0.00000 0.00000 0.00000 2.70086 R33 2.65142 -0.00000 0.00000 0.00000 0.00000 2.65142 R34 2.65026 -0.00000 0.00000 -0.00000 -0.00000 2.65026 R35 2.61765 -0.00000 0.00000 -0.00000 -0.00000 2.61765 R36 2.05050 -0.00000 0.00000 -0.00000 -0.00000 2.05050 R37 2.65080 0.00000 0.00000 0.00000 0.00000 2.65080 R38 2.04971 0.00000 0.00000 0.00000 0.00000 2.04971 R39 2.64891 0.00000 0.00000 0.00000 0.00000 2.64891 R40 2.61958 0.00000 0.00000 0.00000 0.00000 2.61958 R41 2.04993 0.00000 0.00000 0.00000 0.00000 2.04993 R42 2.04882 -0.00000 0.00000 -0.00000 -0.00000 2.04882 R43 2.63789 0.00000 0.00000 0.00000 0.00000 2.63789 R44 2.63943 0.00000 0.00000 0.00000 0.00000 2.63943 R45 2.62049 0.00000 0.00000 0.00000 0.00000 2.62049 R46 2.04610 0.00000 0.00000 0.00000 0.00000 2.04610 R47 2.61997 -0.00000 0.00000 -0.00000 -0.00000 2.61997 R48 2.62934 -0.00000 0.00000 0.00000 0.00000 2.62934 R49 2.04877 -0.00000 0.00000 -0.00000 -0.00000 2.04877 R50 2.61846 -0.00000 0.00000 -0.00000 -0.00000 2.61846 R51 2.04931 -0.00000 0.00000 -0.00000 -0.00000 2.04931 A1 1.56409 -0.00000 0.00000 0.00000 0.00000 1.56409 A2 1.85758 -0.00000 0.00000 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0.00000 0.00000 0.00106 D121 3.13882 0.00000 0.00000 0.00000 0.00000 3.13882 D122 -0.00061 0.00000 0.00000 0.00000 0.00000 -0.00061 D123 -0.00349 0.00000 0.00000 0.00000 0.00000 -0.00349 D124 3.14026 0.00000 0.00000 0.00000 0.00000 3.14026 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000153 0.000006 NO RMS Displacement 0.000024 0.000004 NO Predicted change in Energy=-1.176474D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965009 7.977801 6.696178 2 9 0 -2.000553 10.814041 2.790449 3 9 0 2.384584 9.355867 -0.047436 4 8 0 1.084284 8.430105 4.473322 5 7 0 1.112241 11.209728 5.093613 6 7 0 2.117119 10.937271 5.953583 7 7 0 2.694610 12.634661 4.573012 8 7 0 -0.488046 7.380433 6.491701 9 7 0 3.764727 4.202479 11.976116 10 6 0 3.038865 11.816488 5.600991 11 6 0 1.474427 12.219240 4.280173 12 6 0 -0.110563 10.438700 5.111384 13 6 0 -0.053999 9.196426 4.179093 14 6 0 -1.351654 8.342120 4.377334 15 6 0 -1.365914 7.116382 3.454370 16 6 0 -1.473553 7.894173 5.808173 17 6 0 -2.183214 7.277914 8.052646 18 6 0 -0.863217 7.031635 7.771603 19 6 0 2.980870 4.684914 11.265101 20 6 0 0.124509 6.436285 8.682370 21 6 0 -0.109857 6.366537 10.063971 22 6 0 0.820447 5.791080 10.913778 23 6 0 2.016713 5.277027 10.391878 24 6 0 2.266442 5.348623 9.014417 25 6 0 1.326458 5.923465 8.173228 26 6 0 0.067772 9.647529 2.727445 27 6 0 1.184452 9.289978 1.969983 28 6 0 1.297008 9.716443 0.655297 29 6 0 0.330563 10.498858 0.042113 30 6 0 -0.788111 10.862858 0.785098 31 6 0 -0.898399 10.436322 2.098823 32 1 0 3.991828 11.872376 6.110060 33 1 0 0.826387 12.616669 3.511535 34 1 0 0.907644 7.989444 5.327672 35 1 0 -2.211412 8.975236 4.141371 36 1 0 -2.733409 7.070014 8.959110 37 1 0 -1.019862 6.780906 10.485373 38 1 0 0.631543 5.744472 11.980846 39 1 0 3.191791 4.951580 8.610897 40 1 0 1.515285 5.972406 7.106729 41 1 0 1.959301 8.679494 2.416374 42 1 0 0.452550 10.813418 -0.988217 43 1 0 -1.576567 11.472916 0.358255 44 1 0 -0.940305 11.089426 4.830624 45 1 0 -0.256489 10.114574 6.143209 46 1 0 -0.483933 6.497378 3.634076 47 1 0 -2.259260 6.513447 3.636412 48 1 0 -1.368455 7.423874 2.405821 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.922312 0.000000 3 F 8.717427 5.423033 0.000000 4 O 4.641384 4.246343 4.794274 0.000000 5 N 5.444036 3.892379 5.611242 2.848130 0.000000 6 N 5.927725 5.193825 6.211650 3.089304 1.350393 7 N 7.630561 5.341979 5.674076 4.503485 2.192111 8 N 2.556170 5.270352 7.410442 2.765481 4.379391 9 N 9.349874 12.701484 13.154011 9.019397 10.173793 10 C 7.209817 5.856601 6.195762 4.069352 2.082660 11 C 6.598142 4.033527 5.268348 3.814062 1.346097 12 C 4.088454 3.016568 5.831956 2.422651 1.445700 13 C 4.036674 2.886882 4.882178 1.403391 2.499969 14 C 2.848277 3.008266 5.879264 2.439416 3.847988 15 C 3.715975 3.810018 5.598586 2.961013 5.058047 16 C 1.737810 4.232023 7.163095 2.934550 4.264954 17 C 1.714948 6.342576 9.528588 4.981531 5.922420 18 C 2.543481 6.357046 8.779957 4.077639 5.341398 19 C 8.189728 11.584494 12.253442 7.984470 9.173453 20 C 3.983259 7.641686 9.478471 4.755268 6.053144 21 C 4.700010 8.732648 10.835076 6.077799 7.046593 22 C 6.074501 9.958747 11.631957 6.965166 7.957463 23 C 6.765348 10.226371 11.213899 6.770571 8.005412 24 C 6.297212 9.317500 9.909043 5.613784 7.145448 25 C 4.981832 7.997564 8.971082 4.475622 6.121641 26 C 5.266554 2.375434 3.626658 2.358708 3.021610 27 C 6.424699 3.624940 2.348326 2.648796 3.667113 28 C 7.594729 4.078909 1.344125 4.034505 4.686436 29 C 7.841754 3.617567 2.352329 4.948075 5.160814 30 C 6.928442 2.343892 3.609727 4.798660 4.721753 31 C 5.608108 1.354903 4.068389 3.687030 3.689119 32 H 7.994299 6.931703 6.843304 4.793950 3.124786 33 H 6.784964 3.429434 5.072187 4.303355 2.136391 34 H 4.107357 4.782620 5.739359 0.977393 3.235254 35 H 2.844261 2.291432 6.230102 3.356929 4.116599 36 H 2.449199 7.253081 10.608338 6.045405 6.846044 37 H 4.424269 8.742985 11.364891 6.579669 7.295986 38 H 6.771311 10.820899 12.680492 7.986271 8.805344 39 H 7.122524 9.757382 9.747618 5.801832 7.473970 40 H 4.925768 7.377860 7.961505 3.627793 5.625355 41 H 6.561854 4.514052 2.590116 2.249196 3.779842 42 H 8.875266 4.505112 2.596590 5.992301 6.130326 43 H 7.369727 2.555279 4.509679 5.768241 5.451841 44 H 4.154748 2.315659 6.152689 3.361341 2.072819 45 H 3.493946 3.843437 6.773107 2.724634 2.043143 46 H 4.209971 4.652464 5.472922 2.626608 5.185003 47 H 3.464763 4.390637 6.573840 3.943764 5.962005 48 H 4.611180 3.469975 4.882250 3.361991 5.264101 6 7 8 9 10 6 N 0.000000 7 N 2.262876 0.000000 8 N 4.441570 6.435649 0.000000 9 N 9.183841 11.271770 7.633104 0.000000 10 C 1.321727 1.358182 5.736815 9.957019 0.000000 11 C 2.203814 1.321808 5.670644 11.346430 2.086681 12 C 2.433194 3.602927 3.376502 10.051511 3.472307 13 C 3.300470 4.419444 2.972268 10.015774 4.295618 14 C 4.609962 5.902241 2.478147 10.052636 5.731076 15 C 5.742540 6.941946 3.172658 10.365060 6.789776 16 C 4.708982 6.432063 1.304747 8.894476 5.982425 17 C 6.024103 8.037149 2.306654 7.760794 7.340258 18 C 5.238472 7.367701 1.378609 6.862938 6.544664 19 C 8.249258 10.395407 6.487261 1.163064 9.107407 20 C 5.628112 7.868425 2.462858 5.393500 6.850909 21 C 6.538067 8.792329 3.732576 4.832375 7.715867 22 C 7.264171 9.515903 4.877802 3.510129 8.333825 23 C 7.193532 9.404973 5.090139 2.592299 8.170798 24 C 6.373695 8.543755 4.252005 3.511434 7.354005 25 C 5.539875 7.737800 2.871012 4.834140 6.654056 26 C 4.033760 4.385128 4.429253 11.351386 4.667874 27 C 4.410500 4.499249 5.185513 11.517950 4.796491 28 C 5.498621 5.081120 6.535057 12.831773 5.648376 29 C 6.191079 5.538900 7.210539 13.923301 6.322355 30 C 5.929513 5.442143 6.691983 13.795936 6.224788 31 C 4.919703 4.885082 5.366957 12.576426 5.447210 32 H 2.100819 2.150900 6.355506 9.658649 1.081856 33 H 3.232641 2.148794 6.166627 12.291525 3.146614 34 H 3.247195 5.033964 1.916718 8.167364 4.388972 35 H 5.086244 6.135696 3.322264 10.948821 6.145618 36 H 6.893220 8.925611 3.350540 7.716920 8.192993 37 H 6.903125 9.111518 4.073288 5.635857 8.104785 38 H 8.093207 10.325065 5.836143 3.492078 9.130560 39 H 6.636621 8.693759 4.891985 3.494869 7.497326 40 H 5.132429 7.224692 2.524705 5.648324 6.224295 41 H 4.199323 4.564550 4.928018 10.709430 4.598694 42 H 7.139657 6.266660 8.283675 14.924777 7.149324 43 H 6.725915 6.112020 7.453353 14.709296 6.993322 44 H 3.260678 3.958121 4.089052 10.982960 4.117752 45 H 2.519285 4.186328 2.765970 9.227451 3.748316 46 H 5.644309 6.975025 2.990957 9.638844 6.676211 47 H 6.640194 7.930151 3.470092 10.544176 7.749319 48 H 6.089318 6.953957 4.179883 11.327731 6.994901 11 12 13 14 15 11 C 0.000000 12 C 2.524565 0.000000 13 C 3.388762 1.554224 0.000000 14 C 4.798774 2.544560 1.566221 0.000000 15 C 5.898190 3.919107 2.563772 1.534438 0.000000 16 C 5.452667 2.969491 2.522875 1.504267 2.481318 17 C 7.212946 4.789308 4.818574 3.915603 4.673137 18 C 6.675771 4.387636 4.271684 3.671105 4.347228 19 C 10.383866 8.973920 8.931723 8.921170 9.263590 20 C 7.392171 5.369034 5.284860 4.934025 5.478675 21 C 8.379523 6.411757 6.530174 6.146774 6.769548 22 C 9.260326 7.492324 7.597171 7.345130 7.885389 23 C 9.265060 7.684516 7.632053 7.544232 7.934382 24 C 8.381273 6.840519 6.600787 6.599560 6.872635 25 C 7.403685 5.641565 5.345188 5.237460 5.562332 26 C 3.317128 2.518119 1.524994 2.537912 2.998430 27 C 3.741877 3.586785 2.534301 3.622928 3.665009 28 C 4.408537 4.728597 3.809564 4.770507 4.656853 29 C 4.714795 5.088784 4.354173 5.125964 5.095358 30 C 4.378858 4.399515 3.851638 4.424461 4.636264 31 C 3.683394 3.113876 2.564738 3.127737 3.616363 32 H 3.131471 4.458967 5.220925 6.634595 7.640521 33 H 1.081069 2.860235 3.594270 4.874960 5.921368 34 H 4.394277 2.661274 1.923745 2.476278 3.072550 35 H 4.912051 2.737923 2.169051 1.093480 2.154571 36 H 8.130981 5.747378 5.877876 4.951785 5.672244 37 H 8.619830 6.563996 6.821788 6.313131 7.047503 38 H 10.096209 8.353203 8.558814 8.276125 8.864128 39 H 8.632693 7.297987 6.942244 7.075430 7.214486 40 H 6.856677 5.154858 4.629040 4.613511 4.790586 41 H 4.029722 3.826516 2.725395 3.862850 3.818089 42 H 5.547657 6.136990 5.438046 6.176698 6.058998 43 H 5.024640 5.080454 4.701003 5.099556 5.348803 44 H 2.722206 1.091211 2.189402 2.814671 4.226144 45 H 3.300998 1.091336 2.177555 2.731171 4.177300 46 H 6.082131 4.225620 2.786888 2.169895 1.092406 47 H 6.849155 4.711693 3.515118 2.171810 1.093040 48 H 5.881387 4.241644 2.830941 2.174930 1.092708 16 17 18 19 20 16 C 0.000000 17 C 2.433321 0.000000 18 C 2.229695 1.371871 0.000000 19 C 7.740755 6.611451 5.699880 0.000000 20 C 3.597256 2.535839 1.469537 4.230437 0.000000 21 C 4.722833 3.029001 2.502969 3.717952 1.403073 22 C 5.979351 4.406669 3.774514 2.452440 2.424829 23 C 6.327856 5.207201 4.270654 1.429236 2.801202 24 C 5.545033 4.944351 3.764555 2.452855 2.425106 25 C 4.161398 3.763890 2.486768 3.718975 1.402459 26 C 3.865337 6.248182 5.757880 10.295886 6.765829 27 C 4.872881 7.237981 6.553767 10.527724 7.370427 28 C 6.127709 8.531069 7.906743 11.862531 8.750320 29 C 6.579260 8.992340 8.555219 12.914393 9.549921 30 C 5.874879 8.222857 7.968385 12.735881 9.099139 31 C 4.533498 6.861071 6.616160 11.495569 7.771084 32 H 6.766655 7.938127 7.054428 8.902589 7.150106 33 H 5.732908 7.627692 7.224649 11.299218 8.088716 34 H 2.431061 4.181526 3.166410 7.104312 3.778836 35 H 2.119283 4.263773 4.332874 9.803784 5.702935 36 H 3.492116 1.080562 2.215685 6.607517 2.940390 37 H 4.829223 2.742001 2.729826 4.583341 2.163138 38 H 6.866916 5.070016 4.648529 2.674751 3.408171 39 H 6.187047 5.883379 4.634019 2.675892 3.408471 40 H 3.783199 4.034601 2.687247 4.593216 2.152228 41 H 4.889327 7.133892 6.273797 9.762185 6.903706 42 H 7.643480 10.059037 9.631592 13.931790 10.620130 43 H 6.520708 8.784630 8.671309 13.631086 9.876853 44 H 3.383725 5.143333 5.012082 9.889180 6.133637 45 H 2.554149 3.924903 3.538969 8.136061 4.485790 46 H 2.767144 4.797974 4.189084 8.574522 5.085195 47 H 2.690778 4.482556 4.395140 9.433949 5.581218 48 H 3.436310 5.707168 5.403770 10.242332 6.526817 21 22 23 24 25 21 C 0.000000 22 C 1.385203 0.000000 23 C 2.411816 1.402741 0.000000 24 C 2.790073 2.427806 1.401745 0.000000 25 C 2.415414 2.790016 2.411793 1.386223 0.000000 26 C 8.038723 9.080461 9.035663 7.927216 6.716360 27 C 8.702551 9.610737 9.366150 8.144264 7.059308 28 C 10.085846 10.994181 10.725083 9.481168 8.420620 29 C 10.849317 11.857329 11.714446 10.524960 9.383019 30 C 10.333170 11.441177 11.461185 10.366232 9.135286 31 C 8.979340 10.111189 10.192692 9.150210 7.887602 32 H 7.922846 8.373501 8.107630 7.346536 6.837426 33 H 9.103577 10.068858 10.130466 9.229299 8.171929 34 H 5.108979 6.003748 5.850934 4.734169 3.541308 35 H 6.804339 8.074435 8.403727 7.546527 6.171361 36 H 2.932341 4.252798 5.275537 5.288171 4.291235 37 H 1.085076 2.133078 3.389864 3.874911 3.403885 38 H 2.147335 1.084662 2.159171 3.410175 3.874649 39 H 3.874843 3.410468 2.158384 1.084778 2.148391 40 H 3.397309 3.874183 3.395171 2.143039 1.084191 41 H 8.253298 9.046867 8.671145 7.397514 6.413856 42 H 11.926521 12.923494 12.751658 11.541528 10.421488 43 H 11.064686 12.224893 12.327786 11.278512 10.014877 44 H 7.098115 8.256965 8.570617 7.793854 6.557314 45 H 5.426017 6.527689 6.827921 6.109280 4.918546 46 H 6.442096 7.429288 7.308241 6.150794 4.920446 47 H 6.779014 7.935140 8.090055 7.124726 5.812757 48 H 7.832578 8.935470 8.935626 7.822575 6.540394 26 27 28 29 30 26 C 0.000000 27 C 1.395910 0.000000 28 C 2.410304 1.386701 0.000000 29 C 2.829280 2.430473 1.386428 0.000000 30 C 2.445868 2.787276 2.383030 1.391386 0.000000 31 C 1.396728 2.380961 2.724299 2.396730 1.385629 32 H 5.638283 5.629420 6.454808 7.218822 7.226490 33 H 3.163239 3.683947 4.097668 4.094856 3.621590 34 H 3.196218 3.611383 4.996521 5.879397 5.636228 35 H 2.765113 4.043005 5.001112 5.058358 4.105298 36 H 7.302318 8.314191 9.602143 10.032832 9.218693 37 H 8.341818 9.146929 10.517398 11.167296 10.526698 38 H 10.058684 10.634553 12.020294 12.854109 12.391855 39 H 8.150242 8.182472 9.464972 10.601084 10.584231 40 H 5.897453 6.123880 7.462335 8.473555 8.317762 41 H 2.147496 1.082750 2.148322 3.405875 3.869937 42 H 3.913246 3.406977 2.148860 1.084163 2.164793 43 H 3.413056 3.871190 3.380956 2.164689 1.084449 44 H 2.742015 3.991976 4.931937 4.989360 4.054723 45 H 3.462762 4.491334 5.717433 6.141308 5.436166 46 H 3.324125 3.653947 4.733630 5.438514 5.221744 47 H 4.007963 4.727078 5.638552 5.958999 5.404780 48 H 2.666615 3.192121 3.927455 4.234301 3.845797 31 32 33 34 35 31 C 0.000000 32 H 6.485877 0.000000 33 H 3.118422 4.162490 0.000000 34 H 4.435592 5.020107 4.971535 0.000000 35 H 2.833864 7.123857 4.783822 3.479599 0.000000 36 H 7.858933 8.741199 8.550649 5.223979 5.207010 37 H 9.149374 8.377557 9.278965 5.637174 6.817715 38 H 11.045749 9.127368 10.908450 7.027152 8.943019 39 H 9.445590 7.402139 9.505379 5.022501 8.084619 40 H 7.129625 6.475821 7.585923 2.757302 5.630152 41 H 3.369531 5.288571 4.240781 3.171405 4.523044 42 H 3.390734 8.002088 4.862019 6.933425 6.065335 43 H 2.136356 8.015601 4.126201 6.557514 4.577490 44 H 2.809100 5.155181 2.682101 3.643056 2.561364 45 H 4.107631 4.597734 3.789301 2.556655 3.021121 46 H 4.247831 7.419806 6.259207 2.651606 3.062893 47 H 4.427762 8.597275 6.840038 3.881779 2.513499 48 H 3.064319 7.889435 5.745002 3.746693 2.475770 36 37 38 39 40 36 H 0.000000 37 H 2.312857 0.000000 38 H 4.712839 2.457188 0.000000 39 H 6.302143 4.959648 4.305822 0.000000 40 H 4.763135 4.300683 4.958827 2.472909 0.000000 41 H 8.210928 8.808450 10.092395 7.334064 5.433683 42 H 11.095617 12.250405 13.925618 11.576164 9.491731 43 H 9.731318 11.175125 13.144408 11.548644 9.238889 44 H 6.034508 7.109561 9.064486 8.308901 6.115102 45 H 4.830505 5.527248 7.346047 6.681065 4.607072 46 H 5.808962 6.878072 8.454568 6.377239 4.041261 47 H 5.372680 6.965336 8.864403 7.543134 5.155872 48 H 6.703276 8.112588 9.924791 8.087709 5.702740 41 42 43 44 45 41 H 0.000000 42 H 4.291290 0.000000 43 H 4.953930 2.522942 0.000000 44 H 4.477063 5.989586 4.533650 0.000000 45 H 4.567108 7.200580 6.087150 1.772235 0.000000 46 H 3.494827 6.393026 6.056471 4.767275 4.408127 47 H 4.896581 6.872471 5.984039 4.909722 4.823198 48 H 3.556775 5.130747 4.542091 4.415796 4.737552 46 47 48 46 H 0.000000 47 H 1.775401 0.000000 48 H 1.774650 1.771091 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2295883 0.0722157 0.0655256 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2351218892 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-53453.chk" B after Tr= -0.000015 -0.000008 0.000012 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40649283. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 3466. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 2867 39. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 3154. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2432 565. Error on total polarization charges = 0.00935 SCF Done: E(RAPF) = -1794.20712089 A.U. after 4 cycles NFock= 4 Conv=0.24D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000074 0.000000277 -0.000000080 2 9 0.000000320 0.000000764 0.000000527 3 9 0.000000022 0.000000692 0.000000049 4 8 0.000000007 -0.000000024 0.000000022 5 7 0.000000251 0.000000058 0.000000408 6 7 0.000000459 -0.000000369 0.000000284 7 7 0.000000586 -0.000000163 0.000000734 8 7 -0.000000307 0.000000067 -0.000000304 9 7 -0.000000491 -0.000001631 -0.000000906 10 6 0.000000502 -0.000000361 0.000000576 11 6 0.000000559 -0.000000045 0.000000668 12 6 0.000000155 -0.000000011 0.000000381 13 6 0.000000000 0.000000420 0.000000005 14 6 -0.000000057 0.000000529 0.000000039 15 6 -0.000000185 0.000000574 -0.000000211 16 6 0.000000170 0.000000094 -0.000000087 17 6 -0.000000195 -0.000000109 -0.000000077 18 6 -0.000000164 -0.000000270 -0.000000286 19 6 -0.000000425 -0.000001387 -0.000000784 20 6 -0.000000186 -0.000000584 -0.000000253 21 6 -0.000000170 -0.000000752 -0.000000326 22 6 -0.000000065 -0.000001118 -0.000000555 23 6 -0.000000410 -0.000001087 -0.000000639 24 6 -0.000000374 -0.000000933 -0.000000495 25 6 -0.000000211 -0.000000694 -0.000000488 26 6 0.000000008 0.000000551 0.000000196 27 6 -0.000000038 0.000000551 0.000000136 28 6 0.000000043 0.000000665 0.000000335 29 6 0.000000128 0.000001002 0.000000275 30 6 0.000000212 0.000001003 0.000000411 31 6 0.000000251 0.000000685 0.000000564 32 1 0.000000478 -0.000000610 0.000000501 33 1 0.000000508 0.000000280 0.000000691 34 1 -0.000000064 -0.000000054 -0.000000095 35 1 -0.000000000 0.000000591 0.000000116 36 1 -0.000000078 -0.000000203 -0.000000141 37 1 -0.000000130 -0.000000667 -0.000000283 38 1 -0.000000212 -0.000001196 -0.000000523 39 1 -0.000000453 -0.000000979 -0.000000709 40 1 -0.000000351 -0.000000458 -0.000000518 41 1 -0.000000057 0.000000338 -0.000000063 42 1 0.000000155 0.000001141 0.000000387 43 1 0.000000265 0.000001192 0.000000578 44 1 0.000000340 0.000000335 0.000000411 45 1 0.000000239 -0.000000053 0.000000299 46 1 -0.000000376 0.000000450 -0.000000357 47 1 -0.000000351 0.000000701 -0.000000281 48 1 -0.000000233 0.000000799 -0.000000133 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001631 RMS 0.000000499 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000292 RMS 0.000000055 Search for a local minimum. Step number 158 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 158 DE= -1.18D-11 DEPred=-1.18D-11 R= 1.00D+00 Trust test= 1.00D+00 RLast= 7.05D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 ITU= 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 -1 -1 0 -1 0 0 -1 0 -1 ITU= -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 ITU= 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 0 -1 ITU= -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 -1 0 0 0 -1 -1 0 -1 Eigenvalues --- 0.00222 0.00286 0.00302 0.00402 0.00504 Eigenvalues --- 0.00813 0.00948 0.01268 0.01473 0.01637 Eigenvalues --- 0.01795 0.01929 0.02049 0.02068 0.02079 Eigenvalues --- 0.02129 0.02143 0.02154 0.02175 0.02186 Eigenvalues --- 0.02195 0.02202 0.02213 0.02229 0.02234 Eigenvalues --- 0.02255 0.02268 0.02290 0.02305 0.02413 Eigenvalues --- 0.02476 0.02502 0.03123 0.04586 0.04694 Eigenvalues --- 0.04884 0.05088 0.05497 0.05563 0.05582 Eigenvalues --- 0.05801 0.06104 0.06284 0.06627 0.07318 Eigenvalues --- 0.07400 0.08459 0.08638 0.09900 0.12600 Eigenvalues --- 0.15078 0.15507 0.15784 0.15944 0.15959 Eigenvalues --- 0.15994 0.16001 0.16002 0.16011 0.16021 Eigenvalues --- 0.16026 0.16121 0.16191 0.16967 0.18637 Eigenvalues --- 0.19119 0.19349 0.20690 0.21998 0.22062 Eigenvalues --- 0.22355 0.22818 0.23015 0.23409 0.23760 Eigenvalues --- 0.23982 0.24477 0.24678 0.24852 0.24981 Eigenvalues --- 0.25087 0.25173 0.25808 0.26404 0.26583 Eigenvalues --- 0.27226 0.28521 0.29405 0.30088 0.31096 Eigenvalues --- 0.32188 0.33623 0.34445 0.34502 0.34532 Eigenvalues --- 0.34671 0.34741 0.34816 0.34997 0.35354 Eigenvalues --- 0.35415 0.35439 0.35466 0.35496 0.35577 Eigenvalues --- 0.35686 0.35982 0.36126 0.36543 0.37110 Eigenvalues --- 0.39627 0.40892 0.41299 0.42137 0.42340 Eigenvalues --- 0.42872 0.44216 0.45320 0.45568 0.46570 Eigenvalues --- 0.46785 0.46879 0.47225 0.47366 0.47549 Eigenvalues --- 0.47935 0.48504 0.49181 0.51298 0.51475 Eigenvalues --- 0.52637 0.53756 0.54057 0.56218 0.59269 Eigenvalues --- 0.65091 0.67583 1.26679 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 158 157 156 155 154 153 152 151 150 149 RFO step: Lambda=-4.25808701D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.21648120D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002332 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28399 0.00000 0.00000 0.00000 0.00000 3.28399 R2 3.24078 0.00000 0.00000 0.00000 0.00000 3.24078 R3 2.56039 -0.00000 0.00000 -0.00000 -0.00000 2.56039 R4 2.54003 0.00000 0.00000 0.00000 0.00000 2.54003 R5 2.65202 0.00000 0.00000 0.00000 0.00000 2.65202 R6 1.84701 0.00000 0.00000 0.00000 0.00000 1.84701 R7 2.55187 0.00000 0.00000 0.00000 0.00000 2.55187 R8 2.54375 -0.00000 0.00000 -0.00000 -0.00000 2.54375 R9 2.73198 0.00000 0.00000 0.00000 0.00000 2.73198 R10 2.49770 0.00000 0.00000 -0.00000 -0.00000 2.49770 R11 2.56659 -0.00000 0.00000 -0.00000 -0.00000 2.56659 R12 2.49785 0.00000 0.00000 0.00000 0.00000 2.49785 R13 2.46561 -0.00000 0.00000 -0.00000 -0.00000 2.46561 R14 2.60519 0.00000 0.00000 -0.00000 -0.00000 2.60519 R15 2.19787 -0.00000 0.00000 -0.00000 -0.00000 2.19787 R16 2.04441 -0.00000 0.00000 -0.00000 -0.00000 2.04441 R17 2.04293 0.00000 0.00000 0.00000 0.00000 2.04293 R18 2.93706 -0.00000 0.00000 -0.00000 -0.00000 2.93706 R19 2.06209 0.00000 0.00000 0.00000 0.00000 2.06209 R20 2.06233 0.00000 0.00000 -0.00000 -0.00000 2.06233 R21 2.95973 -0.00000 0.00000 0.00000 0.00000 2.95973 R22 2.88182 -0.00000 0.00000 -0.00000 -0.00000 2.88182 R23 2.89967 -0.00000 0.00000 -0.00000 -0.00000 2.89967 R24 2.84265 -0.00000 0.00000 -0.00000 -0.00000 2.84265 R25 2.06638 0.00000 0.00000 0.00000 0.00000 2.06638 R26 2.06435 -0.00000 0.00000 -0.00000 -0.00000 2.06435 R27 2.06555 0.00000 0.00000 0.00000 0.00000 2.06555 R28 2.06492 -0.00000 0.00000 -0.00000 -0.00000 2.06492 R29 2.59246 0.00000 0.00000 -0.00000 -0.00000 2.59246 R30 2.04197 0.00000 0.00000 0.00000 0.00000 2.04197 R31 2.77702 0.00000 0.00000 0.00000 0.00000 2.77702 R32 2.70086 -0.00000 0.00000 -0.00000 -0.00000 2.70086 R33 2.65142 0.00000 0.00000 -0.00000 -0.00000 2.65142 R34 2.65026 0.00000 0.00000 0.00000 0.00000 2.65026 R35 2.61765 0.00000 0.00000 0.00000 0.00000 2.61765 R36 2.05050 0.00000 0.00000 0.00000 0.00000 2.05050 R37 2.65080 -0.00000 0.00000 -0.00000 -0.00000 2.65080 R38 2.04971 -0.00000 0.00000 -0.00000 -0.00000 2.04971 R39 2.64891 -0.00000 0.00000 -0.00000 -0.00000 2.64891 R40 2.61958 -0.00000 0.00000 -0.00000 -0.00000 2.61958 R41 2.04993 -0.00000 0.00000 -0.00000 -0.00000 2.04993 R42 2.04882 0.00000 0.00000 0.00000 0.00000 2.04882 R43 2.63789 -0.00000 0.00000 -0.00000 -0.00000 2.63789 R44 2.63943 -0.00000 0.00000 -0.00000 -0.00000 2.63943 R45 2.62049 -0.00000 0.00000 -0.00000 -0.00000 2.62049 R46 2.04610 -0.00000 0.00000 -0.00000 -0.00000 2.04610 R47 2.61997 0.00000 0.00000 0.00000 0.00000 2.61997 R48 2.62934 0.00000 0.00000 -0.00000 -0.00000 2.62934 R49 2.04877 0.00000 0.00000 0.00000 0.00000 2.04877 R50 2.61846 0.00000 0.00000 0.00000 0.00000 2.61846 R51 2.04931 0.00000 0.00000 0.00000 0.00000 2.04931 A1 1.56409 0.00000 0.00000 -0.00000 -0.00000 1.56409 A2 1.85758 0.00000 0.00000 0.00000 0.00000 1.85758 A3 1.91338 -0.00000 0.00000 -0.00000 -0.00000 1.91338 A4 2.11061 0.00000 0.00000 0.00000 0.00000 2.11061 A5 2.25878 0.00000 0.00000 0.00000 0.00000 2.25878 A6 1.78733 0.00000 0.00000 0.00000 0.00000 1.78734 A7 1.78476 0.00000 0.00000 -0.00000 -0.00000 1.78476 A8 1.96107 0.00000 0.00000 0.00000 0.00000 1.96107 A9 2.01072 -0.00000 0.00000 -0.00000 -0.00000 2.01072 A10 2.12132 0.00000 0.00000 0.00000 0.00000 2.12132 A11 2.15113 0.00000 0.00000 -0.00000 -0.00000 2.15113 A12 1.92858 0.00000 0.00000 0.00000 0.00000 1.92858 A13 2.14607 -0.00000 0.00000 -0.00000 -0.00000 2.14607 A14 2.20848 -0.00000 0.00000 -0.00000 -0.00000 2.20848 A15 1.96939 0.00000 0.00000 0.00000 0.00000 1.96939 A16 1.89858 -0.00000 0.00000 -0.00000 -0.00000 1.89858 A17 1.85784 -0.00000 0.00000 0.00000 0.00000 1.85784 A18 1.92835 -0.00000 0.00000 -0.00000 -0.00000 1.92835 A19 1.91199 -0.00000 0.00000 0.00000 0.00000 1.91199 A20 1.89515 0.00000 0.00000 0.00000 0.00000 1.89515 A21 1.91794 0.00000 0.00000 0.00000 0.00000 1.91794 A22 1.92584 0.00000 0.00000 -0.00000 -0.00000 1.92584 A23 1.87165 0.00000 0.00000 0.00000 0.00000 1.87165 A24 1.90700 -0.00000 0.00000 -0.00000 -0.00000 1.90699 A25 1.91502 -0.00000 0.00000 -0.00000 -0.00000 1.91502 A26 1.92623 0.00000 0.00000 -0.00000 -0.00000 1.92623 A27 1.94689 0.00000 0.00000 0.00000 0.00000 1.94689 A28 1.92833 -0.00000 0.00000 -0.00000 -0.00000 1.92833 A29 1.88421 -0.00000 0.00000 0.00000 0.00000 1.88421 A30 1.91082 0.00000 0.00000 0.00000 0.00000 1.91082 A31 1.90224 -0.00000 0.00000 -0.00000 -0.00000 1.90224 A32 1.89015 0.00000 0.00000 0.00000 0.00000 1.89015 A33 1.92431 0.00000 0.00000 0.00000 0.00000 1.92431 A34 1.92629 -0.00000 0.00000 -0.00000 -0.00000 1.92629 A35 1.93096 -0.00000 0.00000 -0.00000 -0.00000 1.93095 A36 1.89643 -0.00000 0.00000 0.00000 0.00000 1.89643 A37 1.89567 -0.00000 0.00000 0.00000 0.00000 1.89567 A38 1.88930 0.00000 0.00000 0.00000 0.00000 1.88930 A39 1.98177 -0.00000 0.00000 -0.00000 -0.00000 1.98177 A40 2.14274 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-0.00000 2.09597 A59 2.09304 0.00000 0.00000 0.00000 0.00000 2.09304 A60 2.09057 0.00000 0.00000 -0.00000 -0.00000 2.09057 A61 2.09303 -0.00000 0.00000 -0.00000 -0.00000 2.09303 A62 2.09958 -0.00000 0.00000 0.00000 0.00000 2.09958 A63 2.10886 -0.00000 0.00000 -0.00000 -0.00000 2.10886 A64 2.08274 -0.00000 0.00000 -0.00000 -0.00000 2.08274 A65 2.09156 0.00000 0.00000 0.00000 0.00000 2.09156 A66 2.09976 0.00000 0.00000 0.00000 0.00000 2.09976 A67 2.14152 -0.00000 0.00000 -0.00000 -0.00000 2.14152 A68 2.04182 0.00000 0.00000 0.00000 0.00000 2.04182 A69 2.09510 -0.00000 0.00000 -0.00000 -0.00000 2.09510 A70 2.08655 0.00000 0.00000 0.00000 0.00000 2.08655 A71 2.10154 -0.00000 0.00000 -0.00000 -0.00000 2.10154 A72 2.07013 0.00000 0.00000 0.00000 0.00000 2.07013 A73 2.07623 -0.00000 0.00000 -0.00000 -0.00000 2.07623 A74 2.13682 0.00000 0.00000 0.00000 0.00000 2.13682 A75 2.06226 -0.00000 0.00000 -0.00000 -0.00000 2.06226 A76 2.10090 0.00000 0.00000 0.00000 0.00000 2.10090 A77 2.12003 0.00000 0.00000 0.00000 0.00000 2.12003 A78 2.08259 -0.00000 0.00000 -0.00000 -0.00000 2.08259 A79 2.11945 0.00000 0.00000 0.00000 0.00000 2.11945 A80 2.08114 0.00000 0.00000 -0.00000 -0.00000 2.08114 A81 2.08334 -0.00000 0.00000 -0.00000 -0.00000 2.08334 A82 2.05206 0.00000 0.00000 0.00000 0.00000 2.05206 A83 2.14778 0.00000 0.00000 0.00000 0.00000 2.14778 A84 3.14103 -0.00000 0.00000 0.00000 0.00000 3.14103 A85 3.14245 0.00000 0.00000 0.00000 0.00000 3.14245 D1 0.00082 0.00000 0.00000 0.00000 0.00000 0.00082 D2 3.11686 0.00000 0.00000 0.00000 0.00000 3.11686 D3 0.00676 -0.00000 0.00000 -0.00000 -0.00000 0.00676 D4 -3.11186 -0.00000 0.00000 0.00000 0.00000 -3.11186 D5 1.27052 -0.00000 0.00000 0.00000 0.00000 1.27052 D6 -0.83348 0.00000 0.00000 0.00000 0.00000 -0.83348 D7 -2.93207 -0.00000 0.00000 0.00000 0.00000 -2.93207 D8 0.00186 0.00000 0.00000 0.00000 0.00000 0.00187 D9 3.11518 0.00000 0.00000 0.00000 0.00000 3.11518 D10 -0.00285 -0.00000 0.00000 -0.00000 -0.00000 -0.00285 D11 -3.13384 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-0.00000 -0.00000 3.14111 D30 0.92107 0.00000 0.00000 -0.00000 -0.00000 0.92107 D31 3.03642 0.00000 0.00000 -0.00000 -0.00000 3.03642 D32 -1.13276 -0.00000 0.00000 -0.00000 -0.00000 -1.13276 D33 3.05077 0.00000 0.00000 -0.00000 -0.00000 3.05077 D34 -1.11706 0.00000 0.00000 -0.00000 -0.00000 -1.11706 D35 0.99694 -0.00000 0.00000 -0.00000 -0.00000 0.99694 D36 -1.14529 0.00000 0.00000 -0.00000 -0.00000 -1.14529 D37 0.97006 0.00000 0.00000 -0.00000 -0.00000 0.97006 D38 3.08407 -0.00000 0.00000 -0.00000 -0.00000 3.08406 D39 -1.05489 -0.00000 0.00000 0.00000 0.00000 -1.05488 D40 1.07487 -0.00000 0.00000 0.00000 0.00000 1.07487 D41 3.13880 -0.00000 0.00000 0.00000 0.00000 3.13880 D42 3.11775 -0.00000 0.00000 -0.00000 -0.00000 3.11775 D43 -1.03568 -0.00000 0.00000 -0.00000 -0.00000 -1.03568 D44 1.02825 -0.00000 0.00000 -0.00000 -0.00000 1.02825 D45 1.01057 0.00000 0.00000 0.00000 0.00000 1.01057 D46 3.14033 0.00000 0.00000 0.00000 0.00000 3.14033 D47 -1.07893 0.00000 0.00000 0.00000 0.00000 -1.07893 D48 -0.01249 -0.00000 0.00000 -0.00000 -0.00000 -0.01249 D49 -3.14008 -0.00000 0.00000 -0.00000 -0.00000 -3.14008 D50 2.06998 0.00000 0.00000 0.00000 0.00000 2.06998 D51 -1.05761 0.00000 0.00000 0.00000 0.00000 -1.05761 D52 -2.11083 -0.00000 0.00000 -0.00000 -0.00000 -2.11083 D53 1.04477 -0.00000 0.00000 -0.00000 -0.00000 1.04477 D54 1.00718 -0.00000 0.00000 0.00000 0.00000 1.00718 D55 3.10242 0.00000 0.00000 0.00000 0.00000 3.10242 D56 -1.09013 -0.00000 0.00000 0.00000 0.00000 -1.09012 D57 -1.13264 0.00000 0.00000 0.00000 0.00000 -1.13264 D58 0.96260 0.00000 0.00000 0.00000 0.00000 0.96261 D59 3.05324 0.00000 0.00000 0.00000 0.00000 3.05324 D60 3.08599 -0.00000 0.00000 0.00000 0.00000 3.08600 D61 -1.10195 -0.00000 0.00000 0.00000 0.00000 -1.10194 D62 0.98869 -0.00000 0.00000 0.00000 0.00000 0.98869 D63 2.36179 -0.00000 0.00000 -0.00001 -0.00001 2.36178 D64 -0.80795 -0.00000 0.00000 -0.00001 -0.00001 -0.80795 D65 -1.77057 -0.00000 0.00000 -0.00001 -0.00001 -1.77058 D66 1.34289 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0.00000 0.00000 0.00000 3.14057 D85 0.00632 -0.00000 0.00000 0.00000 0.00000 0.00632 D86 3.13841 -0.00000 0.00000 -0.00000 -0.00000 3.13841 D87 -3.11651 0.00000 0.00000 0.00000 0.00000 -3.11651 D88 0.01558 0.00000 0.00000 0.00000 0.00000 0.01558 D89 3.13927 0.00000 0.00000 0.00000 0.00000 3.13927 D90 0.00104 0.00000 0.00000 0.00000 0.00000 0.00104 D91 0.00714 0.00000 0.00000 0.00000 0.00000 0.00714 D92 -3.13109 0.00000 0.00000 0.00000 0.00000 -3.13109 D93 3.14085 0.00000 0.00000 -0.00000 -0.00000 3.14085 D94 0.00278 0.00000 0.00000 0.00000 0.00000 0.00279 D95 -0.00411 0.00000 0.00000 -0.00000 -0.00000 -0.00411 D96 3.14101 0.00000 0.00000 -0.00000 -0.00000 3.14101 D97 -0.00013 -0.00000 0.00000 -0.00000 -0.00000 -0.00013 D98 -3.13335 0.00000 0.00000 -0.00000 -0.00000 -3.13335 D99 3.13792 -0.00000 0.00000 -0.00000 -0.00000 3.13792 D100 0.00470 0.00000 0.00000 -0.00000 -0.00000 0.00470 D101 -3.12829 0.00000 0.00000 -0.00000 -0.00000 -3.12829 D102 0.01275 0.00000 0.00000 -0.00000 -0.00000 0.01275 D103 0.00008 -0.00000 0.00000 -0.00000 -0.00000 0.00008 D104 3.14111 -0.00000 0.00000 -0.00000 -0.00000 3.14111 D105 -0.01083 0.00000 0.00000 0.00000 0.00000 -0.01083 D106 3.12856 0.00000 0.00000 0.00000 0.00000 3.12856 D107 -3.13886 0.00000 0.00000 0.00000 0.00000 -3.13885 D108 0.00053 0.00000 0.00000 0.00000 0.00000 0.00054 D109 3.14109 -0.00000 0.00000 0.00000 0.00000 3.14109 D110 -0.00063 -0.00000 0.00000 0.00000 0.00000 -0.00063 D111 0.00006 -0.00000 0.00000 -0.00000 -0.00000 0.00006 D112 3.14153 0.00000 0.00000 -0.00000 -0.00000 3.14153 D113 -3.14116 0.00000 0.00000 0.00000 0.00000 -3.14116 D114 0.00016 0.00000 0.00000 0.00000 0.00000 0.00016 D115 0.00055 0.00000 0.00000 0.00000 0.00000 0.00055 D116 -3.14131 0.00000 0.00000 0.00000 0.00000 -3.14131 D117 0.00006 -0.00000 0.00000 -0.00000 -0.00000 0.00006 D118 -3.14080 -0.00000 0.00000 -0.00000 -0.00000 -3.14080 D119 -3.14126 0.00000 0.00000 -0.00000 -0.00000 -3.14126 D120 0.00106 0.00000 0.00000 -0.00000 -0.00000 0.00106 D121 3.13882 -0.00000 0.00000 -0.00000 -0.00000 3.13882 D122 -0.00061 -0.00000 0.00000 -0.00000 -0.00000 -0.00061 D123 -0.00349 -0.00000 0.00000 -0.00000 -0.00000 -0.00349 D124 3.14026 -0.00000 0.00000 -0.00000 -0.00000 3.14026 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000150 0.000006 NO RMS Displacement 0.000023 0.000004 NO Predicted change in Energy=-1.147803D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965003 7.977806 6.696177 2 9 0 -2.000555 10.814032 2.790448 3 9 0 2.384590 9.355878 -0.047435 4 8 0 1.084288 8.430110 4.473324 5 7 0 1.112232 11.209733 5.093615 6 7 0 2.117108 10.937279 5.953589 7 7 0 2.694596 12.634676 4.573026 8 7 0 -0.488042 7.380429 6.491698 9 7 0 3.764720 4.202460 11.976113 10 6 0 3.038851 11.816503 5.601005 11 6 0 1.474417 12.219249 4.280180 12 6 0 -0.110569 10.438701 5.111382 13 6 0 -0.053997 9.196426 4.179092 14 6 0 -1.351649 8.342116 4.377330 15 6 0 -1.365902 7.116377 3.454368 16 6 0 -1.473549 7.894170 5.808170 17 6 0 -2.183209 7.277921 8.052646 18 6 0 -0.863213 7.031636 7.771602 19 6 0 2.980865 4.684899 11.265098 20 6 0 0.124512 6.436284 8.682369 21 6 0 -0.109836 6.366575 10.063975 22 6 0 0.820465 5.791112 10.913781 23 6 0 2.016711 5.277018 10.391876 24 6 0 2.266422 5.348577 9.014410 25 6 0 1.326441 5.923424 8.173221 26 6 0 0.067775 9.647529 2.727444 27 6 0 1.184457 9.289984 1.969983 28 6 0 1.297011 9.716449 0.655297 29 6 0 0.330563 10.498859 0.042112 30 6 0 -0.788113 10.862853 0.785097 31 6 0 -0.898400 10.436318 2.098821 32 1 0 3.991810 11.872395 6.110079 33 1 0 0.826378 12.616676 3.511539 34 1 0 0.907648 7.989448 5.327673 35 1 0 -2.211410 8.975227 4.141365 36 1 0 -2.733401 7.070024 8.959112 37 1 0 -1.019824 6.780978 10.485380 38 1 0 0.631577 5.744534 11.980853 39 1 0 3.191755 4.951500 8.610885 40 1 0 1.515253 5.972337 7.106718 41 1 0 1.959309 8.679503 2.416374 42 1 0 0.452549 10.813418 -0.988218 43 1 0 -1.576572 11.472908 0.358253 44 1 0 -0.940311 11.089424 4.830615 45 1 0 -0.256500 10.114576 6.143206 46 1 0 -0.483920 6.497374 3.634078 47 1 0 -2.259247 6.513440 3.636408 48 1 0 -1.368439 7.423867 2.405819 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.922302 0.000000 3 F 8.717427 5.423033 0.000000 4 O 4.641381 4.246341 4.794277 0.000000 5 N 5.444025 3.892377 5.611245 2.848131 0.000000 6 N 5.927712 5.193823 6.211655 3.089304 1.350393 7 N 7.630549 5.341982 5.674088 4.503489 2.192111 8 N 2.556170 5.270349 7.410444 2.765482 4.379393 9 N 9.349873 12.701484 13.154017 9.019400 10.173806 10 C 7.209803 5.856602 6.195773 4.069354 2.082660 11 C 6.598131 4.033530 5.268354 3.814064 1.346097 12 C 4.088444 3.016563 5.831956 2.422652 1.445700 13 C 4.036670 2.886879 4.882178 1.403391 2.499969 14 C 2.848277 3.008263 5.879264 2.439416 3.847987 15 C 3.715981 3.810017 5.598587 2.961013 5.058048 16 C 1.737811 4.232018 7.163096 2.934549 4.264951 17 C 1.714949 6.342568 9.528589 4.981528 5.922410 18 C 2.543481 6.357040 8.779958 4.077638 5.341394 19 C 8.189726 11.584494 12.253448 7.984473 9.173464 20 C 3.983259 7.641683 9.478473 4.755268 6.053145 21 C 4.700011 8.732633 10.835068 6.077787 7.046567 22 C 6.074502 9.958736 11.631951 6.965156 7.957443 23 C 6.765347 10.226370 11.213904 6.770573 8.005420 24 C 6.297210 9.317510 9.909059 5.613800 7.145484 25 C 4.981830 7.997574 8.971098 4.475640 6.121676 26 C 5.266551 2.375434 3.626658 2.358709 3.021611 27 C 6.424698 3.624939 2.348326 2.648798 3.667115 28 C 7.594727 4.078909 1.344125 4.034507 4.686438 29 C 7.841750 3.617567 2.352329 4.948076 5.160817 30 C 6.928436 2.343892 3.609727 4.798661 4.721755 31 C 5.608102 1.354903 4.068389 3.687029 3.689119 32 H 7.994285 6.931704 6.843317 4.793953 3.124786 33 H 6.784955 3.429439 5.072191 4.303357 2.136391 34 H 4.107355 4.782618 5.739362 0.977393 3.235255 35 H 2.844260 2.291428 6.230101 3.356930 4.116600 36 H 2.449200 7.253074 10.608339 6.045402 6.846032 37 H 4.424271 8.742959 11.364872 6.579646 7.295935 38 H 6.771314 10.820881 12.680480 7.986255 8.805310 39 H 7.122521 9.757400 9.747644 5.801858 7.474027 40 H 4.925764 7.377880 7.961533 3.627829 5.625418 41 H 6.561855 4.514052 2.590116 2.249200 3.779844 42 H 8.875263 4.505112 2.596590 5.992303 6.130329 43 H 7.369720 2.555279 4.509679 5.768241 5.451842 44 H 4.154741 2.315651 6.152684 3.361341 2.072819 45 H 3.493931 3.843430 6.773109 2.724637 2.043144 46 H 4.209976 4.652464 5.472927 2.626609 5.185005 47 H 3.464772 4.390633 6.573840 3.943765 5.962004 48 H 4.611186 3.469975 4.882249 3.361989 5.264101 6 7 8 9 10 6 N 0.000000 7 N 2.262875 0.000000 8 N 4.441570 6.435651 0.000000 9 N 9.183855 11.271784 7.633104 0.000000 10 C 1.321727 1.358182 5.736816 9.957034 0.000000 11 C 2.203814 1.321808 5.670647 11.346443 2.086681 12 C 2.433195 3.602928 3.376505 10.051522 3.472307 13 C 3.300470 4.419447 2.972270 10.015779 4.295620 14 C 4.609961 5.902243 2.478146 10.052635 5.731077 15 C 5.742539 6.941950 3.172655 10.365053 6.789778 16 C 4.708978 6.432061 1.304746 8.894475 5.982421 17 C 6.024090 8.037136 2.306655 7.760792 7.340244 18 C 5.238466 7.367696 1.378609 6.862937 6.544658 19 C 8.249270 10.395419 6.487260 1.163064 9.107419 20 C 5.628111 7.868424 2.462858 5.393499 6.850908 21 C 6.538034 8.792295 3.732573 4.832375 7.715831 22 C 7.264146 9.515877 4.877800 3.510128 8.333796 23 C 7.193540 9.404982 5.090139 2.592299 8.170807 24 C 6.373736 8.543797 4.252008 3.511433 7.354050 25 C 5.539916 7.737840 2.871016 4.834140 6.654099 26 C 4.033761 4.385135 4.429253 11.351390 4.667879 27 C 4.410503 4.499258 5.185515 11.517955 4.796498 28 C 5.498625 5.081131 6.535058 12.831778 5.648386 29 C 6.191083 5.538912 7.210539 13.923305 6.322365 30 C 5.929516 5.442153 6.691982 13.795940 6.224795 31 C 4.919703 4.885088 5.366956 12.576428 5.447214 32 H 2.100819 2.150900 6.355507 9.658665 1.081856 33 H 3.232641 2.148794 6.166630 12.291537 3.146614 34 H 3.247194 5.033967 1.916719 8.167367 4.388974 35 H 5.086243 6.135699 3.322264 10.948822 6.145620 36 H 6.893205 8.925596 3.350540 7.716916 8.192976 37 H 6.903065 9.111456 4.073282 5.635858 8.104719 38 H 8.093165 10.325019 5.836139 3.492077 9.130512 39 H 6.636689 8.693829 4.891989 3.494868 7.497401 40 H 5.132503 7.224764 2.524711 5.648324 6.224372 41 H 4.199326 4.564558 4.928021 10.709436 4.598701 42 H 7.139662 6.266673 8.283675 14.924781 7.149335 43 H 6.725917 6.112029 7.453351 14.709299 6.993328 44 H 3.260679 3.958119 4.089057 10.982974 4.117751 45 H 2.519287 4.186327 2.765975 9.227466 3.748316 46 H 5.644310 6.975032 2.990952 9.638834 6.676215 47 H 6.640193 7.930155 3.470090 10.544168 7.749321 48 H 6.089316 6.953961 4.179880 11.327723 6.994903 11 12 13 14 15 11 C 0.000000 12 C 2.524565 0.000000 13 C 3.388765 1.554223 0.000000 14 C 4.798776 2.544559 1.566221 0.000000 15 C 5.898193 3.919106 2.563772 1.534438 0.000000 16 C 5.452666 2.969489 2.522874 1.504266 2.481318 17 C 7.212936 4.789301 4.818571 3.915603 4.673142 18 C 6.675767 4.387634 4.271683 3.671104 4.347228 19 C 10.383877 8.973930 8.931727 8.921169 9.263583 20 C 7.392171 5.369037 5.284861 4.934025 5.478673 21 C 8.379495 6.411739 6.530162 6.146771 6.769550 22 C 9.260305 7.492312 7.597163 7.345127 7.885390 23 C 9.265068 7.684524 7.632056 7.544232 7.934376 24 C 8.381309 6.840547 6.600802 6.599562 6.872624 25 C 7.403721 5.641594 5.345205 5.237463 5.562321 26 C 3.317133 2.518117 1.524993 2.537911 2.998430 27 C 3.741882 3.586785 2.534302 3.622929 3.665010 28 C 4.408543 4.728596 3.809564 4.770506 4.656853 29 C 4.714802 5.088782 4.354173 5.125963 5.095357 30 C 4.378865 4.399513 3.851637 4.424459 4.636263 31 C 3.683399 3.113872 2.564737 3.127734 3.616362 32 H 3.131471 4.458968 5.220927 6.634595 7.640523 33 H 1.081070 2.860235 3.594273 4.874963 5.921373 34 H 4.394279 2.661276 1.923746 2.476278 3.072549 35 H 4.912053 2.737923 2.169051 1.093480 2.154570 36 H 8.130969 5.747370 5.877873 4.951786 5.672250 37 H 8.619776 6.563958 6.821765 6.313123 7.047510 38 H 10.096172 8.353180 8.558799 8.276121 8.864132 39 H 8.632754 7.298030 6.942269 7.075435 7.214472 40 H 6.856741 5.154908 4.629070 4.613517 4.790568 41 H 4.029726 3.826517 2.725396 3.862852 3.818091 42 H 5.547665 6.136988 5.438046 6.176696 6.058997 43 H 5.024646 5.080451 4.701002 5.099553 5.348801 44 H 2.722204 1.091211 2.189401 2.814671 4.226144 45 H 3.300998 1.091336 2.177555 2.731169 4.177298 46 H 6.082136 4.225621 2.786890 2.169896 1.092406 47 H 6.849157 4.711692 3.515118 2.171809 1.093040 48 H 5.881390 4.241642 2.830940 2.174930 1.092708 16 17 18 19 20 16 C 0.000000 17 C 2.433321 0.000000 18 C 2.229695 1.371871 0.000000 19 C 7.740755 6.611449 5.699879 0.000000 20 C 3.597256 2.535839 1.469538 4.230436 0.000000 21 C 4.722831 3.029004 2.502969 3.717952 1.403073 22 C 5.979349 4.406671 3.774514 2.452439 2.424829 23 C 6.327855 5.207200 4.270653 1.429236 2.801201 24 C 5.545034 4.944347 3.764555 2.452854 2.425106 25 C 4.161400 3.763886 2.486768 3.718974 1.402459 26 C 3.865336 6.248179 5.757878 10.295889 6.765829 27 C 4.872882 7.237981 6.553768 10.527728 7.370428 28 C 6.127708 8.531068 7.906743 11.862535 8.750321 29 C 6.579259 8.992338 8.555217 12.914396 9.549922 30 C 5.874876 8.222853 7.968383 12.735884 9.099138 31 C 4.533495 6.861067 6.616157 11.495570 7.771082 32 H 6.766652 7.938112 7.054421 8.902602 7.150103 33 H 5.732909 7.627685 7.224647 11.299229 8.088717 34 H 2.431061 4.181524 3.166408 7.104314 3.778836 35 H 2.119283 4.263773 4.332874 9.803785 5.702936 36 H 3.492117 1.080562 2.215685 6.607513 2.940388 37 H 4.829219 2.742008 2.729825 4.583341 2.163138 38 H 6.866914 5.070020 4.648529 2.674750 3.408171 39 H 6.187049 5.883375 4.634019 2.675892 3.408471 40 H 3.783201 4.034594 2.687245 4.593216 2.152228 41 H 4.889329 7.133894 6.273800 9.762190 6.903710 42 H 7.643478 10.059035 9.631591 13.931794 10.620130 43 H 6.520704 8.784624 8.671305 13.631088 9.876851 44 H 3.383727 5.143329 5.012085 9.889193 6.133643 45 H 2.554146 3.924893 3.538968 8.136074 4.485795 46 H 2.767143 4.797977 4.189082 8.574513 5.085191 47 H 2.690779 4.482564 4.395142 9.433942 5.581218 48 H 3.436310 5.707171 5.403770 10.242325 6.526814 21 22 23 24 25 21 C 0.000000 22 C 1.385203 0.000000 23 C 2.411816 1.402741 0.000000 24 C 2.790074 2.427806 1.401745 0.000000 25 C 2.415414 2.790016 2.411793 1.386223 0.000000 26 C 8.038712 9.080452 9.035665 7.927230 6.716374 27 C 8.702541 9.610729 9.366153 8.144279 7.059323 28 C 10.085836 10.994174 10.725087 9.481183 8.420634 29 C 10.849306 11.857321 11.714449 10.524974 9.383033 30 C 10.333158 11.441168 11.461187 10.366244 9.135298 31 C 8.979327 10.111179 10.192693 9.150222 7.887614 32 H 7.922806 8.373469 8.107638 7.346585 6.837471 33 H 9.103553 10.068840 10.130474 9.229333 8.171962 34 H 5.108967 6.003739 5.850935 4.734183 3.541325 35 H 6.804336 8.074433 8.403728 7.546531 6.171365 36 H 2.932346 4.252801 5.275533 5.288163 4.291228 37 H 1.085076 2.133079 3.389864 3.874911 3.403885 38 H 2.147336 1.084662 2.159171 3.410175 3.874649 39 H 3.874843 3.410468 2.158383 1.084778 2.148391 40 H 3.397309 3.874184 3.395171 2.143039 1.084191 41 H 8.253290 9.046861 8.671149 7.397531 6.413874 42 H 11.926511 12.923486 12.751661 11.541542 10.421501 43 H 11.064673 12.224883 12.327787 11.278523 10.014888 44 H 7.098102 8.256958 8.570628 7.793883 6.557342 45 H 5.425998 6.527678 6.827932 6.109312 4.918579 46 H 6.442098 7.429287 7.308232 6.150780 4.920431 47 H 6.779023 7.935147 8.090050 7.124710 5.812740 48 H 7.832579 8.935469 8.935620 7.822564 6.540384 26 27 28 29 30 26 C 0.000000 27 C 1.395910 0.000000 28 C 2.410304 1.386701 0.000000 29 C 2.829280 2.430473 1.386428 0.000000 30 C 2.445868 2.787276 2.383030 1.391386 0.000000 31 C 1.396727 2.380961 2.724299 2.396730 1.385629 32 H 5.638289 5.629429 6.454819 7.218833 7.226498 33 H 3.163244 3.683951 4.097673 4.094863 3.621597 34 H 3.196219 3.611385 4.996522 5.879398 5.636228 35 H 2.765112 4.043005 5.001110 5.058355 4.105295 36 H 7.302315 8.314191 9.602142 10.032830 9.218689 37 H 8.341796 9.146909 10.517378 11.167274 10.526675 38 H 10.058669 10.634539 12.020280 12.854095 12.391839 39 H 8.150265 8.182498 9.464998 10.601107 10.584253 40 H 5.897481 6.123909 7.462362 8.473579 8.317785 41 H 2.147497 1.082750 2.148322 3.405875 3.869937 42 H 3.913246 3.406977 2.148860 1.084163 2.164793 43 H 3.413056 3.871190 3.380956 2.164690 1.084449 44 H 2.742011 3.991972 4.931932 4.989353 4.054715 45 H 3.462761 4.491335 5.717433 6.141307 5.436162 46 H 3.324128 3.653952 4.733634 5.438518 5.221746 47 H 4.007963 4.727078 5.638552 5.958997 5.404776 48 H 2.666614 3.192119 3.927453 4.234300 3.845796 31 32 33 34 35 31 C 0.000000 32 H 6.485882 0.000000 33 H 3.118428 4.162490 0.000000 34 H 4.435591 5.020109 4.971538 0.000000 35 H 2.833861 7.123859 4.783826 3.479599 0.000000 36 H 7.858929 8.741180 8.550640 5.223977 5.207011 37 H 9.149351 8.377486 9.278917 5.637152 6.817707 38 H 11.045733 9.127313 10.908417 7.027137 8.943015 39 H 9.445611 7.402223 9.505433 5.022524 8.084626 40 H 7.129648 6.475903 7.585981 2.757340 5.630159 41 H 3.369531 5.288580 4.240784 3.171408 4.523046 42 H 3.390734 8.002101 4.862026 6.933427 6.065332 43 H 2.136356 8.015609 4.126208 6.557514 4.577485 44 H 2.809093 5.155181 2.682098 3.643059 2.561365 45 H 4.107627 4.597735 3.789301 2.556659 3.021118 46 H 4.247832 7.419811 6.259213 2.651605 3.062893 47 H 4.427759 8.597277 6.840042 3.881779 2.513497 48 H 3.064318 7.889437 5.745007 3.746690 2.475770 36 37 38 39 40 36 H 0.000000 37 H 2.312874 0.000000 38 H 4.712846 2.457189 0.000000 39 H 6.302133 4.959649 4.305822 0.000000 40 H 4.763124 4.300683 4.958828 2.472910 0.000000 41 H 8.210930 8.808433 10.092382 7.334092 5.433715 42 H 11.095614 12.250384 13.925604 11.576187 9.491754 43 H 9.731312 11.175101 13.144392 11.548664 9.238910 44 H 6.034504 7.109529 9.064468 8.308943 6.115147 45 H 4.830494 5.527207 7.346025 6.681112 4.607126 46 H 5.808966 6.878078 8.454571 6.377220 4.041236 47 H 5.372690 6.965355 8.864415 7.543110 5.155842 48 H 6.703281 8.112591 9.924792 8.087696 5.702725 41 42 43 44 45 41 H 0.000000 42 H 4.291289 0.000000 43 H 4.953930 2.522943 0.000000 44 H 4.477061 5.989579 4.533643 0.000000 45 H 4.567112 7.200578 6.087145 1.772236 0.000000 46 H 3.494833 6.393030 6.056472 4.767276 4.408128 47 H 4.896583 6.872468 5.984035 4.909721 4.823196 48 H 3.556774 5.130745 4.542090 4.415794 4.737550 46 47 48 46 H 0.000000 47 H 1.775401 0.000000 48 H 1.774650 1.771091 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2295883 0.0722156 0.0655256 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2349557268 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-53453.chk" B after Tr= 0.000015 0.000008 -0.000011 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40649283. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 227. Iteration 1 A*A^-1 deviation from orthogonality is 2.12D-15 for 1362 733. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 227. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 2210 1155. Error on total polarization charges = 0.00935 SCF Done: E(RAPF) = -1794.20712089 A.U. after 3 cycles NFock= 3 Conv=0.70D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000099 0.000000229 0.000000076 2 9 0.000000136 0.000000871 0.000000454 3 9 -0.000000103 0.000000705 0.000000171 4 8 -0.000000068 0.000000153 -0.000000089 5 7 0.000000584 -0.000000187 0.000000578 6 7 0.000000186 -0.000000278 0.000000401 7 7 0.000000594 -0.000000120 0.000000585 8 7 -0.000000003 -0.000000213 -0.000000011 9 7 -0.000000357 -0.000001696 -0.000000788 10 6 0.000000412 -0.000000527 0.000000523 11 6 0.000000343 0.000000091 0.000000611 12 6 0.000000405 0.000000303 0.000000349 13 6 0.000000121 0.000000130 0.000000317 14 6 -0.000000053 0.000000341 -0.000000042 15 6 -0.000000314 0.000000620 -0.000000198 16 6 -0.000000196 0.000000249 0.000000013 17 6 0.000000006 -0.000000127 -0.000000209 18 6 -0.000000135 -0.000000176 -0.000000305 19 6 -0.000000540 -0.000001333 -0.000000890 20 6 -0.000000237 -0.000000522 -0.000000452 21 6 -0.000000201 -0.000000767 -0.000000443 22 6 -0.000000349 -0.000001011 -0.000000472 23 6 -0.000000174 -0.000001205 -0.000000540 24 6 -0.000000344 -0.000000895 -0.000000659 25 6 -0.000000399 -0.000000553 -0.000000498 26 6 0.000000109 0.000000507 0.000000298 27 6 0.000000159 0.000000433 0.000000030 28 6 0.000000021 0.000000826 -0.000000034 29 6 0.000000124 0.000000932 0.000000496 30 6 0.000000275 0.000000967 0.000000440 31 6 0.000000126 0.000000905 0.000000066 32 1 0.000000524 -0.000000649 0.000000507 33 1 0.000000542 0.000000292 0.000000723 34 1 -0.000000106 -0.000000055 -0.000000135 35 1 0.000000038 0.000000616 0.000000169 36 1 -0.000000144 -0.000000175 -0.000000236 37 1 -0.000000096 -0.000000750 -0.000000271 38 1 -0.000000241 -0.000001220 -0.000000499 39 1 -0.000000407 -0.000000953 -0.000000723 40 1 -0.000000289 -0.000000465 -0.000000446 41 1 -0.000000047 0.000000279 0.000000051 42 1 0.000000155 0.000001125 0.000000454 43 1 0.000000314 0.000001165 0.000000595 44 1 0.000000336 0.000000255 0.000000558 45 1 0.000000243 -0.000000031 0.000000286 46 1 -0.000000291 0.000000436 -0.000000324 47 1 -0.000000319 0.000000691 -0.000000300 48 1 -0.000000238 0.000000786 -0.000000186 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001696 RMS 0.000000502 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000344 RMS 0.000000063 Search for a local minimum. Step number 159 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 159 DE= 1.36D-11 DEPred=-1.15D-11 R=-1.19D+00 Trust test=-1.19D+00 RLast= 6.98D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 0 ITU= -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 -1 -1 0 -1 0 0 -1 0 ITU= -1 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 ITU= 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 0 ITU= -1 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 -1 0 0 0 -1 -1 0 Eigenvalues --- 0.00222 0.00286 0.00302 0.00402 0.00504 Eigenvalues --- 0.00813 0.00948 0.01268 0.01473 0.01637 Eigenvalues --- 0.01795 0.01929 0.02049 0.02068 0.02079 Eigenvalues --- 0.02129 0.02143 0.02154 0.02175 0.02186 Eigenvalues --- 0.02195 0.02202 0.02213 0.02229 0.02234 Eigenvalues --- 0.02255 0.02268 0.02290 0.02305 0.02413 Eigenvalues --- 0.02476 0.02502 0.03123 0.04586 0.04694 Eigenvalues --- 0.04884 0.05088 0.05497 0.05563 0.05582 Eigenvalues --- 0.05801 0.06104 0.06284 0.06627 0.07318 Eigenvalues --- 0.07400 0.08459 0.08638 0.09900 0.12600 Eigenvalues --- 0.15078 0.15507 0.15784 0.15944 0.15959 Eigenvalues --- 0.15994 0.16001 0.16002 0.16011 0.16021 Eigenvalues --- 0.16026 0.16121 0.16191 0.16967 0.18637 Eigenvalues --- 0.19119 0.19349 0.20690 0.21998 0.22062 Eigenvalues --- 0.22355 0.22818 0.23015 0.23409 0.23760 Eigenvalues --- 0.23982 0.24477 0.24678 0.24852 0.24981 Eigenvalues --- 0.25087 0.25173 0.25808 0.26404 0.26583 Eigenvalues --- 0.27226 0.28521 0.29405 0.30088 0.31096 Eigenvalues --- 0.32188 0.33623 0.34445 0.34502 0.34532 Eigenvalues --- 0.34671 0.34741 0.34816 0.34997 0.35354 Eigenvalues --- 0.35415 0.35439 0.35466 0.35496 0.35577 Eigenvalues --- 0.35686 0.35982 0.36126 0.36543 0.37110 Eigenvalues --- 0.39627 0.40892 0.41299 0.42137 0.42340 Eigenvalues --- 0.42872 0.44216 0.45320 0.45568 0.46570 Eigenvalues --- 0.46785 0.46879 0.47225 0.47366 0.47549 Eigenvalues --- 0.47935 0.48504 0.49181 0.51298 0.51475 Eigenvalues --- 0.52637 0.53756 0.54057 0.56218 0.59269 Eigenvalues --- 0.65091 0.67583 1.26679 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 159 158 157 156 155 154 153 152 151 150 RFO step: Lambda=-4.84702882D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.21648124D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002348 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28399 0.00000 0.00000 -0.00000 -0.00000 3.28399 R2 3.24078 -0.00000 0.00000 -0.00000 -0.00000 3.24078 R3 2.56039 0.00000 0.00000 0.00000 0.00000 2.56040 R4 2.54003 -0.00000 0.00000 -0.00000 -0.00000 2.54003 R5 2.65202 -0.00000 0.00000 -0.00000 -0.00000 2.65202 R6 1.84701 -0.00000 0.00000 -0.00000 -0.00000 1.84701 R7 2.55187 -0.00000 0.00000 -0.00000 -0.00000 2.55187 R8 2.54375 0.00000 0.00000 0.00000 0.00000 2.54375 R9 2.73198 -0.00000 0.00000 -0.00000 -0.00000 2.73198 R10 2.49770 -0.00000 0.00000 0.00000 0.00000 2.49770 R11 2.56659 0.00000 0.00000 0.00000 0.00000 2.56659 R12 2.49785 0.00000 0.00000 -0.00000 -0.00000 2.49785 R13 2.46561 0.00000 0.00000 0.00000 0.00000 2.46561 R14 2.60519 -0.00000 0.00000 -0.00000 -0.00000 2.60519 R15 2.19787 0.00000 0.00000 0.00000 0.00000 2.19787 R16 2.04441 0.00000 0.00000 0.00000 0.00000 2.04441 R17 2.04293 -0.00000 0.00000 -0.00000 -0.00000 2.04293 R18 2.93706 0.00000 0.00000 0.00000 0.00000 2.93706 R19 2.06209 -0.00000 0.00000 -0.00000 -0.00000 2.06209 R20 2.06233 -0.00000 0.00000 -0.00000 -0.00000 2.06233 R21 2.95973 0.00000 0.00000 -0.00000 -0.00000 2.95973 R22 2.88182 0.00000 0.00000 0.00000 0.00000 2.88182 R23 2.89967 -0.00000 0.00000 0.00000 0.00000 2.89967 R24 2.84265 0.00000 0.00000 0.00000 0.00000 2.84265 R25 2.06638 0.00000 0.00000 0.00000 0.00000 2.06638 R26 2.06435 0.00000 0.00000 0.00000 0.00000 2.06435 R27 2.06555 -0.00000 0.00000 -0.00000 -0.00000 2.06555 R28 2.06492 0.00000 0.00000 0.00000 0.00000 2.06492 R29 2.59246 -0.00000 0.00000 -0.00000 -0.00000 2.59246 R30 2.04197 -0.00000 0.00000 -0.00000 -0.00000 2.04197 R31 2.77702 -0.00000 0.00000 -0.00000 -0.00000 2.77702 R32 2.70086 -0.00000 0.00000 -0.00000 -0.00000 2.70086 R33 2.65142 -0.00000 0.00000 0.00000 0.00000 2.65142 R34 2.65026 -0.00000 0.00000 -0.00000 -0.00000 2.65026 R35 2.61765 -0.00000 0.00000 -0.00000 -0.00000 2.61765 R36 2.05050 -0.00000 0.00000 -0.00000 -0.00000 2.05050 R37 2.65080 0.00000 0.00000 0.00000 0.00000 2.65080 R38 2.04971 0.00000 0.00000 0.00000 0.00000 2.04971 R39 2.64891 0.00000 0.00000 -0.00000 -0.00000 2.64891 R40 2.61958 0.00000 0.00000 0.00000 0.00000 2.61958 R41 2.04993 0.00000 0.00000 0.00000 0.00000 2.04993 R42 2.04882 -0.00000 0.00000 -0.00000 -0.00000 2.04882 R43 2.63789 0.00000 0.00000 0.00000 0.00000 2.63789 R44 2.63943 0.00000 0.00000 0.00000 0.00000 2.63943 R45 2.62049 0.00000 0.00000 0.00000 0.00000 2.62049 R46 2.04610 0.00000 0.00000 0.00000 0.00000 2.04610 R47 2.61997 -0.00000 0.00000 -0.00000 -0.00000 2.61997 R48 2.62934 -0.00000 0.00000 -0.00000 -0.00000 2.62934 R49 2.04877 -0.00000 0.00000 -0.00000 -0.00000 2.04877 R50 2.61846 -0.00000 0.00000 -0.00000 -0.00000 2.61846 R51 2.04931 -0.00000 0.00000 -0.00000 -0.00000 2.04931 A1 1.56409 -0.00000 0.00000 -0.00000 -0.00000 1.56409 A2 1.85758 -0.00000 0.00000 -0.00000 -0.00000 1.85758 A3 1.91338 0.00000 0.00000 0.00000 0.00000 1.91338 A4 2.11061 -0.00000 0.00000 -0.00000 -0.00000 2.11061 A5 2.25878 -0.00000 0.00000 -0.00000 -0.00000 2.25878 A6 1.78734 -0.00000 0.00000 -0.00000 -0.00000 1.78733 A7 1.78476 -0.00000 0.00000 0.00000 0.00000 1.78476 A8 1.96107 -0.00000 0.00000 -0.00000 -0.00000 1.96107 A9 2.01072 0.00000 0.00000 0.00000 0.00000 2.01072 A10 2.12132 -0.00000 0.00000 -0.00000 -0.00000 2.12132 A11 2.15113 -0.00000 0.00000 0.00000 0.00000 2.15113 A12 1.92858 -0.00000 0.00000 -0.00000 -0.00000 1.92858 A13 2.14607 0.00000 0.00000 0.00000 0.00000 2.14607 A14 2.20848 0.00000 0.00000 0.00000 0.00000 2.20848 A15 1.96939 -0.00000 0.00000 -0.00000 -0.00000 1.96939 A16 1.89858 0.00000 0.00000 0.00000 0.00000 1.89858 A17 1.85784 0.00000 0.00000 -0.00000 -0.00000 1.85784 A18 1.92835 0.00000 0.00000 0.00000 0.00000 1.92835 A19 1.91199 0.00000 0.00000 -0.00000 -0.00000 1.91199 A20 1.89515 -0.00000 0.00000 -0.00000 -0.00000 1.89515 A21 1.91794 -0.00000 0.00000 -0.00000 -0.00000 1.91794 A22 1.92584 -0.00000 0.00000 0.00000 0.00000 1.92584 A23 1.87165 -0.00000 0.00000 -0.00000 -0.00000 1.87164 A24 1.90699 0.00000 0.00000 0.00000 0.00000 1.90700 A25 1.91502 0.00000 0.00000 0.00000 0.00000 1.91502 A26 1.92623 -0.00000 0.00000 0.00000 0.00000 1.92623 A27 1.94689 -0.00000 0.00000 -0.00000 -0.00000 1.94689 A28 1.92833 0.00000 0.00000 0.00000 0.00000 1.92833 A29 1.88421 0.00000 0.00000 -0.00000 -0.00000 1.88421 A30 1.91082 -0.00000 0.00000 -0.00000 -0.00000 1.91082 A31 1.90224 0.00000 0.00000 0.00000 0.00000 1.90224 A32 1.89015 -0.00000 0.00000 -0.00000 -0.00000 1.89015 A33 1.92431 -0.00000 0.00000 -0.00000 -0.00000 1.92431 A34 1.92629 0.00000 0.00000 0.00000 0.00000 1.92629 A35 1.93095 0.00000 0.00000 0.00000 0.00000 1.93096 A36 1.89643 0.00000 0.00000 -0.00000 -0.00000 1.89643 A37 1.89567 0.00000 0.00000 -0.00000 -0.00000 1.89567 A38 1.88930 -0.00000 0.00000 -0.00000 -0.00000 1.88930 A39 1.98177 0.00000 0.00000 0.00000 0.00000 1.98177 A40 2.14274 0.00000 0.00000 -0.00000 -0.00000 2.14274 A41 2.15838 -0.00000 0.00000 -0.00000 -0.00000 2.15838 A42 1.92822 0.00000 0.00000 0.00000 0.00000 1.92822 A43 2.10590 -0.00000 0.00000 -0.00000 -0.00000 2.10590 A44 2.24879 0.00000 0.00000 0.00000 0.00000 2.24880 A45 1.98955 0.00000 0.00000 -0.00000 -0.00000 1.98955 A46 2.08861 -0.00000 0.00000 -0.00000 -0.00000 2.08860 A47 2.20493 -0.00000 0.00000 0.00000 0.00000 2.20493 A48 2.11548 -0.00000 0.00000 -0.00000 -0.00000 2.11548 A49 2.09345 0.00000 0.00000 0.00000 0.00000 2.09345 A50 2.07426 0.00000 0.00000 -0.00000 -0.00000 2.07426 A51 2.10897 0.00000 0.00000 0.00000 0.00000 2.10897 A52 2.09847 0.00000 0.00000 0.00000 0.00000 2.09847 A53 2.07560 -0.00000 0.00000 -0.00000 -0.00000 2.07559 A54 2.09063 -0.00000 0.00000 0.00000 0.00000 2.09063 A55 2.09951 -0.00000 0.00000 -0.00000 -0.00000 2.09951 A56 2.09301 0.00000 0.00000 0.00000 0.00000 2.09301 A57 2.09417 0.00000 0.00000 0.00000 0.00000 2.09417 A58 2.09597 0.00000 0.00000 0.00000 0.00000 2.09597 A59 2.09304 -0.00000 0.00000 -0.00000 -0.00000 2.09304 A60 2.09057 0.00000 0.00000 0.00000 0.00000 2.09057 A61 2.09303 0.00000 0.00000 0.00000 0.00000 2.09303 A62 2.09958 -0.00000 0.00000 -0.00000 -0.00000 2.09958 A63 2.10886 0.00000 0.00000 0.00000 0.00000 2.10886 A64 2.08274 0.00000 0.00000 0.00000 0.00000 2.08274 A65 2.09156 -0.00000 0.00000 -0.00000 -0.00000 2.09156 A66 2.09976 -0.00000 0.00000 -0.00000 -0.00000 2.09976 A67 2.14152 0.00000 0.00000 0.00000 0.00000 2.14152 A68 2.04182 -0.00000 0.00000 -0.00000 -0.00000 2.04182 A69 2.09510 -0.00000 0.00000 0.00000 0.00000 2.09510 A70 2.08655 -0.00000 0.00000 -0.00000 -0.00000 2.08655 A71 2.10154 0.00000 0.00000 0.00000 0.00000 2.10154 A72 2.07013 -0.00000 0.00000 -0.00000 -0.00000 2.07013 A73 2.07623 0.00000 0.00000 0.00000 0.00000 2.07623 A74 2.13682 0.00000 0.00000 -0.00000 -0.00000 2.13682 A75 2.06226 0.00000 0.00000 0.00000 0.00000 2.06226 A76 2.10090 -0.00000 0.00000 -0.00000 -0.00000 2.10090 A77 2.12003 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0.00000 0.00000 0.00106 D121 3.13882 0.00000 0.00000 0.00000 0.00000 3.13882 D122 -0.00061 0.00000 0.00000 0.00000 0.00000 -0.00061 D123 -0.00349 0.00000 0.00000 0.00000 0.00000 -0.00349 D124 3.14026 0.00000 0.00000 0.00000 0.00000 3.14026 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000152 0.000006 NO RMS Displacement 0.000023 0.000004 NO Predicted change in Energy=-1.183615D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965009 7.977800 6.696178 2 9 0 -2.000553 10.814041 2.790448 3 9 0 2.384585 9.355866 -0.047435 4 8 0 1.084284 8.430105 4.473322 5 7 0 1.112241 11.209727 5.093613 6 7 0 2.117118 10.937270 5.953584 7 7 0 2.694611 12.634660 4.573013 8 7 0 -0.488046 7.380434 6.491701 9 7 0 3.764728 4.202480 11.976115 10 6 0 3.038865 11.816487 5.600993 11 6 0 1.474428 12.219240 4.280174 12 6 0 -0.110563 10.438700 5.111384 13 6 0 -0.053999 9.196426 4.179094 14 6 0 -1.351655 8.342120 4.377334 15 6 0 -1.365915 7.116383 3.454370 16 6 0 -1.473554 7.894173 5.808174 17 6 0 -2.183214 7.277913 8.052646 18 6 0 -0.863217 7.031635 7.771603 19 6 0 2.980871 4.684915 11.265101 20 6 0 0.124509 6.436285 8.682370 21 6 0 -0.109857 6.366537 10.063971 22 6 0 0.820447 5.791080 10.913777 23 6 0 2.016714 5.277028 10.391878 24 6 0 2.266442 5.348624 9.014417 25 6 0 1.326458 5.923466 8.173227 26 6 0 0.067772 9.647529 2.727445 27 6 0 1.184452 9.289978 1.969983 28 6 0 1.297008 9.716443 0.655297 29 6 0 0.330563 10.498858 0.042113 30 6 0 -0.788111 10.862857 0.785098 31 6 0 -0.898400 10.436322 2.098822 32 1 0 3.991827 11.872374 6.110062 33 1 0 0.826388 12.616669 3.511535 34 1 0 0.907643 7.989445 5.327672 35 1 0 -2.211413 8.975236 4.141372 36 1 0 -2.733409 7.070013 8.959110 37 1 0 -1.019861 6.780905 10.485373 38 1 0 0.631544 5.744472 11.980846 39 1 0 3.191791 4.951580 8.610896 40 1 0 1.515285 5.972406 7.106729 41 1 0 1.959301 8.679494 2.416374 42 1 0 0.452550 10.813417 -0.988217 43 1 0 -1.576567 11.472916 0.358254 44 1 0 -0.940305 11.089427 4.830623 45 1 0 -0.256490 10.114575 6.143208 46 1 0 -0.483933 6.497379 3.634076 47 1 0 -2.259260 6.513448 3.636412 48 1 0 -1.368456 7.423874 2.405821 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.922313 0.000000 3 F 8.717428 5.423034 0.000000 4 O 4.641383 4.246344 4.794274 0.000000 5 N 5.444037 3.892380 5.611242 2.848130 0.000000 6 N 5.927725 5.193826 6.211651 3.089304 1.350393 7 N 7.630562 5.341980 5.674077 4.503485 2.192111 8 N 2.556170 5.270352 7.410442 2.765481 4.379390 9 N 9.349874 12.701484 13.154009 9.019396 10.173792 10 C 7.209817 5.856603 6.195763 4.069351 2.082660 11 C 6.598143 4.033529 5.268348 3.814061 1.346097 12 C 4.088455 3.016569 5.831956 2.422651 1.445700 13 C 4.036675 2.886882 4.882178 1.403391 2.499969 14 C 2.848277 3.008267 5.879264 2.439416 3.847987 15 C 3.715974 3.810018 5.598586 2.961013 5.058047 16 C 1.737810 4.232024 7.163095 2.934550 4.264953 17 C 1.714948 6.342577 9.528588 4.981530 5.922420 18 C 2.543481 6.357046 8.779956 4.077639 5.341397 19 C 8.189727 11.584494 12.253441 7.984469 9.173452 20 C 3.983259 7.641687 9.478470 4.755268 6.053143 21 C 4.700009 8.732649 10.835075 6.077799 7.046593 22 C 6.074501 9.958748 11.631956 6.965165 7.957462 23 C 6.765348 10.226372 11.213898 6.770571 8.005411 24 C 6.297212 9.317501 9.909042 5.613784 7.145447 25 C 4.981832 7.997565 8.971081 4.475622 6.121640 26 C 5.266555 2.375434 3.626658 2.358708 3.021610 27 C 6.424699 3.624940 2.348326 2.648796 3.667113 28 C 7.594729 4.078909 1.344125 4.034505 4.686436 29 C 7.841754 3.617567 2.352329 4.948075 5.160815 30 C 6.928442 2.343892 3.609727 4.798660 4.721754 31 C 5.608109 1.354903 4.068389 3.687030 3.689120 32 H 7.994299 6.931705 6.843305 4.793949 3.124786 33 H 6.784965 3.429435 5.072186 4.303354 2.136391 34 H 4.107357 4.782621 5.739359 0.977393 3.235253 35 H 2.844261 2.291432 6.230103 3.356929 4.116599 36 H 2.449199 7.253083 10.608338 6.045405 6.846044 37 H 4.424269 8.742986 11.364890 6.579669 7.295985 38 H 6.771311 10.820900 12.680491 7.986270 8.805343 39 H 7.122523 9.757382 9.747616 5.801831 7.473969 40 H 4.925768 7.377861 7.961504 3.627792 5.625354 41 H 6.561854 4.514052 2.590116 2.249196 3.779841 42 H 8.875267 4.505111 2.596590 5.992301 6.130327 43 H 7.369728 2.555279 4.509679 5.768241 5.451842 44 H 4.154750 2.315659 6.152689 3.361341 2.072819 45 H 3.493946 3.843437 6.773107 2.724635 2.043143 46 H 4.209971 4.652464 5.472921 2.626608 5.185003 47 H 3.464762 4.390637 6.573840 3.943765 5.962005 48 H 4.611180 3.469974 4.882251 3.361992 5.264101 6 7 8 9 10 6 N 0.000000 7 N 2.262876 0.000000 8 N 4.441569 6.435648 0.000000 9 N 9.183839 11.271767 7.633104 0.000000 10 C 1.321727 1.358182 5.736814 9.957016 0.000000 11 C 2.203814 1.321808 5.670644 11.346428 2.086681 12 C 2.433194 3.602927 3.376502 10.051510 3.472306 13 C 3.300470 4.419444 2.972268 10.015774 4.295617 14 C 4.609962 5.902241 2.478147 10.052635 5.731076 15 C 5.742540 6.941946 3.172658 10.365060 6.789776 16 C 4.708981 6.432063 1.304747 8.894476 5.982424 17 C 6.024102 8.037148 2.306654 7.760794 7.340256 18 C 5.238471 7.367700 1.378609 6.862938 6.544662 19 C 8.249256 10.395404 6.487260 1.163064 9.107404 20 C 5.628111 7.868423 2.462858 5.393499 6.850907 21 C 6.538065 8.792327 3.732576 4.832375 7.715865 22 C 7.264169 9.515901 4.877802 3.510128 8.333822 23 C 7.193530 9.404971 5.090139 2.592299 8.170796 24 C 6.373693 8.543753 4.252005 3.511433 7.354003 25 C 5.539873 7.737798 2.871012 4.834140 6.654054 26 C 4.033760 4.385129 4.429253 11.351385 4.667874 27 C 4.410500 4.499249 5.185513 11.517949 4.796491 28 C 5.498622 5.081120 6.535057 12.831772 5.648377 29 C 6.191080 5.538901 7.210539 13.923299 6.322356 30 C 5.929514 5.442145 6.691983 13.795936 6.224789 31 C 4.919703 4.885083 5.366958 12.576425 5.447211 32 H 2.100819 2.150900 6.355505 9.658645 1.081856 33 H 3.232641 2.148794 6.166627 12.291523 3.146614 34 H 3.247194 5.033963 1.916718 8.167364 4.388971 35 H 5.086243 6.135696 3.322264 10.948820 6.145618 36 H 6.893219 8.925611 3.350540 7.716920 8.192992 37 H 6.903124 9.111517 4.073288 5.635857 8.104783 38 H 8.093205 10.325063 5.836142 3.492077 9.130558 39 H 6.636619 8.693756 4.891985 3.494869 7.497323 40 H 5.132428 7.224690 2.524705 5.648323 6.224292 41 H 4.199323 4.564549 4.928017 10.709429 4.598694 42 H 7.139658 6.266661 8.283675 14.924775 7.149326 43 H 6.725916 6.112022 7.453353 14.709296 6.993323 44 H 3.260678 3.958121 4.089052 10.982961 4.117752 45 H 2.519285 4.186328 2.765971 9.227452 3.748316 46 H 5.644309 6.975025 2.990958 9.638844 6.676211 47 H 6.640194 7.930151 3.470092 10.544176 7.749319 48 H 6.089318 6.953957 4.179883 11.327731 6.994901 11 12 13 14 15 11 C 0.000000 12 C 2.524565 0.000000 13 C 3.388762 1.554224 0.000000 14 C 4.798774 2.544560 1.566221 0.000000 15 C 5.898190 3.919107 2.563772 1.534438 0.000000 16 C 5.452667 2.969491 2.522875 1.504267 2.481318 17 C 7.212946 4.789308 4.818574 3.915603 4.673137 18 C 6.675770 4.387636 4.271684 3.671105 4.347228 19 C 10.383864 8.973920 8.931723 8.921169 9.263590 20 C 7.392170 5.369034 5.284860 4.934025 5.478675 21 C 8.379522 6.411757 6.530174 6.146774 6.769548 22 C 9.260325 7.492324 7.597171 7.345130 7.885389 23 C 9.265058 7.684516 7.632052 7.544232 7.934382 24 C 8.381271 6.840519 6.600786 6.599560 6.872635 25 C 7.403684 5.641565 5.345188 5.237460 5.562332 26 C 3.317128 2.518119 1.524994 2.537912 2.998429 27 C 3.741877 3.586785 2.534301 3.622929 3.665009 28 C 4.408537 4.728597 3.809564 4.770507 4.656853 29 C 4.714796 5.088784 4.354173 5.125964 5.095357 30 C 4.378860 4.399515 3.851639 4.424461 4.636264 31 C 3.683395 3.113876 2.564739 3.127737 3.616362 32 H 3.131471 4.458967 5.220924 6.634594 7.640520 33 H 1.081069 2.860235 3.594270 4.874961 5.921368 34 H 4.394276 2.661274 1.923745 2.476278 3.072550 35 H 4.912051 2.737923 2.169051 1.093480 2.154571 36 H 8.130982 5.747379 5.877876 4.951785 5.672244 37 H 8.619829 6.563996 6.821788 6.313131 7.047503 38 H 10.096208 8.353203 8.558814 8.276125 8.864128 39 H 8.632692 7.297987 6.942244 7.075430 7.214487 40 H 6.856676 5.154859 4.629039 4.613511 4.790587 41 H 4.029721 3.826516 2.725395 3.862850 3.818089 42 H 5.547658 6.136990 5.438046 6.176698 6.058998 43 H 5.024642 5.080454 4.701004 5.099556 5.348802 44 H 2.722206 1.091211 2.189402 2.814671 4.226144 45 H 3.300998 1.091336 2.177555 2.731171 4.177300 46 H 6.082131 4.225620 2.786888 2.169895 1.092406 47 H 6.849155 4.711693 3.515118 2.171810 1.093040 48 H 5.881387 4.241644 2.830941 2.174930 1.092708 16 17 18 19 20 16 C 0.000000 17 C 2.433321 0.000000 18 C 2.229695 1.371871 0.000000 19 C 7.740755 6.611451 5.699880 0.000000 20 C 3.597256 2.535839 1.469537 4.230437 0.000000 21 C 4.722833 3.029001 2.502969 3.717952 1.403073 22 C 5.979350 4.406669 3.774514 2.452439 2.424829 23 C 6.327856 5.207201 4.270654 1.429236 2.801202 24 C 5.545033 4.944351 3.764555 2.452855 2.425106 25 C 4.161398 3.763890 2.486768 3.718974 1.402459 26 C 3.865337 6.248182 5.757880 10.295885 6.765829 27 C 4.872881 7.237981 6.553767 10.527723 7.370426 28 C 6.127709 8.531069 7.906743 11.862530 8.750320 29 C 6.579261 8.992341 8.555219 12.914392 9.549921 30 C 5.874879 8.222858 7.968386 12.735881 9.099139 31 C 4.533499 6.861072 6.616161 11.495568 7.771084 32 H 6.766654 7.938125 7.054426 8.902585 7.150103 33 H 5.732909 7.627693 7.224649 11.299217 8.088715 34 H 2.431061 4.181526 3.166409 7.104312 3.778836 35 H 2.119283 4.263773 4.332874 9.803784 5.702935 36 H 3.492116 1.080562 2.215685 6.607517 2.940390 37 H 4.829223 2.742001 2.729826 4.583340 2.163138 38 H 6.866916 5.070016 4.648529 2.674751 3.408171 39 H 6.187047 5.883379 4.634019 2.675892 3.408471 40 H 3.783199 4.034601 2.687247 4.593216 2.152228 41 H 4.889327 7.133892 6.273797 9.762183 6.903705 42 H 7.643480 10.059037 9.631592 13.931789 10.620129 43 H 6.520708 8.784631 8.671309 13.631086 9.876853 44 H 3.383726 5.143334 5.012084 9.889181 6.133638 45 H 2.554149 3.924903 3.538970 8.136061 4.485791 46 H 2.767144 4.797974 4.189084 8.574522 5.085195 47 H 2.690778 4.482556 4.395140 9.433949 5.581218 48 H 3.436310 5.707167 5.403770 10.242332 6.526817 21 22 23 24 25 21 C 0.000000 22 C 1.385203 0.000000 23 C 2.411816 1.402741 0.000000 24 C 2.790073 2.427805 1.401745 0.000000 25 C 2.415414 2.790015 2.411793 1.386223 0.000000 26 C 8.038723 9.080460 9.035662 7.927216 6.716360 27 C 8.702550 9.610736 9.366149 8.144263 7.059307 28 C 10.085846 10.994181 10.725083 9.481167 8.420619 29 C 10.849317 11.857328 11.714446 10.524959 9.383019 30 C 10.333170 11.441177 11.461185 10.366232 9.135286 31 C 8.979340 10.111189 10.192692 9.150210 7.887602 32 H 7.922843 8.373498 8.107626 7.346533 6.837423 33 H 9.103577 10.068858 10.130465 9.229298 8.171928 34 H 5.108978 6.003747 5.850933 4.734169 3.541308 35 H 6.804339 8.074435 8.403727 7.546527 6.171361 36 H 2.932341 4.252798 5.275536 5.288171 4.291235 37 H 1.085076 2.133078 3.389864 3.874911 3.403885 38 H 2.147335 1.084662 2.159171 3.410175 3.874649 39 H 3.874843 3.410468 2.158383 1.084778 2.148391 40 H 3.397309 3.874183 3.395171 2.143039 1.084191 41 H 8.253297 9.046866 8.671143 7.397513 6.413855 42 H 11.926521 12.923493 12.751657 11.541527 10.421487 43 H 11.064686 12.224893 12.327786 11.278512 10.014877 44 H 7.098116 8.256966 8.570618 7.793855 6.557314 45 H 5.426017 6.527690 6.827921 6.109281 4.918546 46 H 6.442096 7.429288 7.308241 6.150795 4.920446 47 H 6.779014 7.935140 8.090056 7.124727 5.812757 48 H 7.832579 8.935470 8.935627 7.822575 6.540394 26 27 28 29 30 26 C 0.000000 27 C 1.395911 0.000000 28 C 2.410305 1.386701 0.000000 29 C 2.829280 2.430472 1.386428 0.000000 30 C 2.445868 2.787276 2.383030 1.391386 0.000000 31 C 1.396728 2.380961 2.724299 2.396730 1.385629 32 H 5.638284 5.629421 6.454809 7.218823 7.226492 33 H 3.163239 3.683946 4.097668 4.094857 3.621591 34 H 3.196218 3.611383 4.996521 5.879397 5.636228 35 H 2.765113 4.043005 5.001112 5.058358 4.105299 36 H 7.302318 8.314191 9.602143 10.032832 9.218694 37 H 8.341818 9.146929 10.517398 11.167296 10.526698 38 H 10.058684 10.634552 12.020293 12.854109 12.391855 39 H 8.150241 8.182471 9.464971 10.601083 10.584231 40 H 5.897453 6.123879 7.462334 8.473554 8.317762 41 H 2.147496 1.082750 2.148322 3.405875 3.869937 42 H 3.913246 3.406977 2.148860 1.084163 2.164793 43 H 3.413056 3.871190 3.380956 2.164689 1.084449 44 H 2.742015 3.991976 4.931937 4.989359 4.054722 45 H 3.462761 4.491334 5.717433 6.141308 5.436166 46 H 3.324125 3.653947 4.733630 5.438514 5.221743 47 H 4.007963 4.727078 5.638552 5.958999 5.404780 48 H 2.666615 3.192121 3.927455 4.234301 3.845796 31 32 33 34 35 31 C 0.000000 32 H 6.485878 0.000000 33 H 3.118423 4.162490 0.000000 34 H 4.435592 5.020106 4.971535 0.000000 35 H 2.833864 7.123857 4.783823 3.479599 0.000000 36 H 7.858934 8.741198 8.550650 5.223979 5.207010 37 H 9.149375 8.377554 9.278965 5.637173 6.817715 38 H 11.045749 9.127365 10.908450 7.027151 8.943019 39 H 9.445590 7.402135 9.505377 5.022500 8.084619 40 H 7.129625 6.475818 7.585922 2.757302 5.630152 41 H 3.369531 5.288571 4.240780 3.171405 4.523045 42 H 3.390734 8.002090 4.862020 6.933425 6.065335 43 H 2.136356 8.015603 4.126202 6.557514 4.577490 44 H 2.809099 5.155181 2.682101 3.643056 2.561364 45 H 4.107631 4.597734 3.789301 2.556655 3.021120 46 H 4.247830 7.419806 6.259207 2.651606 3.062893 47 H 4.427762 8.597275 6.840039 3.881779 2.513499 48 H 3.064318 7.889435 5.745002 3.746693 2.475770 36 37 38 39 40 36 H 0.000000 37 H 2.312857 0.000000 38 H 4.712839 2.457188 0.000000 39 H 6.302143 4.959648 4.305822 0.000000 40 H 4.763135 4.300683 4.958827 2.472909 0.000000 41 H 8.210928 8.808450 10.092394 7.334063 5.433682 42 H 11.095617 12.250404 13.925618 11.576163 9.491730 43 H 9.731319 11.175125 13.144408 11.548643 9.238889 44 H 6.034510 7.109563 9.064487 8.308901 6.115102 45 H 4.830505 5.527249 7.346047 6.681066 4.607073 46 H 5.808962 6.878072 8.454569 6.377240 4.041261 47 H 5.372680 6.965336 8.864403 7.543135 5.155872 48 H 6.703276 8.112588 9.924791 8.087710 5.702741 41 42 43 44 45 41 H 0.000000 42 H 4.291290 0.000000 43 H 4.953930 2.522942 0.000000 44 H 4.477063 5.989585 4.533650 0.000000 45 H 4.567109 7.200580 6.087150 1.772235 0.000000 46 H 3.494827 6.393026 6.056470 4.767275 4.408127 47 H 4.896581 6.872471 5.984039 4.909722 4.823197 48 H 3.556776 5.130746 4.542090 4.415796 4.737552 46 47 48 46 H 0.000000 47 H 1.775401 0.000000 48 H 1.774650 1.771091 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2295882 0.0722158 0.0655256 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2351491778 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-53453.chk" B after Tr= -0.000015 -0.000008 0.000011 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40649283. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 726. Iteration 1 A*A^-1 deviation from orthogonality is 3.59D-15 for 2849 2420. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 726. Iteration 1 A^-1*A deviation from orthogonality is 3.77D-15 for 3118 1481. Error on total polarization charges = 0.00935 SCF Done: E(RAPF) = -1794.20712089 A.U. after 4 cycles NFock= 4 Conv=0.27D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000051 0.000000279 -0.000000099 2 9 0.000000371 0.000000746 0.000000498 3 9 0.000000050 0.000000687 0.000000021 4 8 -0.000000016 -0.000000011 0.000000018 5 7 0.000000210 0.000000080 0.000000387 6 7 0.000000494 -0.000000374 0.000000316 7 7 0.000000555 -0.000000190 0.000000743 8 7 -0.000000316 0.000000071 -0.000000296 9 7 -0.000000502 -0.000001626 -0.000000915 10 6 0.000000519 -0.000000343 0.000000563 11 6 0.000000587 -0.000000020 0.000000653 12 6 0.000000132 -0.000000031 0.000000365 13 6 0.000000009 0.000000440 -0.000000058 14 6 -0.000000053 0.000000534 0.000000036 15 6 -0.000000188 0.000000574 -0.000000218 16 6 0.000000119 0.000000117 -0.000000142 17 6 -0.000000200 -0.000000102 -0.000000085 18 6 -0.000000131 -0.000000297 -0.000000242 19 6 -0.000000345 -0.000001434 -0.000000713 20 6 -0.000000204 -0.000000571 -0.000000278 21 6 -0.000000168 -0.000000756 -0.000000301 22 6 -0.000000097 -0.000001101 -0.000000547 23 6 -0.000000439 -0.000001070 -0.000000663 24 6 -0.000000381 -0.000000925 -0.000000539 25 6 -0.000000187 -0.000000708 -0.000000484 26 6 0.000000059 0.000000548 0.000000124 27 6 -0.000000114 0.000000574 0.000000194 28 6 0.000000069 0.000000617 0.000000418 29 6 0.000000156 0.000001011 0.000000211 30 6 0.000000148 0.000001027 0.000000449 31 6 0.000000245 0.000000643 0.000000684 32 1 0.000000463 -0.000000611 0.000000495 33 1 0.000000523 0.000000269 0.000000714 34 1 -0.000000051 -0.000000065 -0.000000087 35 1 0.000000014 0.000000585 0.000000124 36 1 -0.000000089 -0.000000209 -0.000000120 37 1 -0.000000140 -0.000000663 -0.000000280 38 1 -0.000000215 -0.000001195 -0.000000523 39 1 -0.000000454 -0.000000980 -0.000000710 40 1 -0.000000350 -0.000000458 -0.000000528 41 1 -0.000000075 0.000000354 -0.000000080 42 1 0.000000158 0.000001152 0.000000356 43 1 0.000000250 0.000001206 0.000000564 44 1 0.000000354 0.000000328 0.000000418 45 1 0.000000241 -0.000000045 0.000000314 46 1 -0.000000380 0.000000452 -0.000000358 47 1 -0.000000349 0.000000698 -0.000000282 48 1 -0.000000233 0.000000794 -0.000000117 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001626 RMS 0.000000501 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000358 RMS 0.000000063 Search for a local minimum. Step number 160 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 160 DE= 1.59D-11 DEPred=-1.18D-11 R=-1.34D+00 Trust test=-1.34D+00 RLast= 6.94D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 ITU= 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 -1 -1 0 -1 0 0 -1 ITU= 0 -1 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 ITU= -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 ITU= 0 -1 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 -1 0 0 0 -1 -1 Eigenvalues --- 0.00222 0.00286 0.00302 0.00402 0.00504 Eigenvalues --- 0.00813 0.00948 0.01268 0.01473 0.01637 Eigenvalues --- 0.01795 0.01929 0.02049 0.02068 0.02079 Eigenvalues --- 0.02129 0.02143 0.02154 0.02175 0.02186 Eigenvalues --- 0.02195 0.02202 0.02213 0.02229 0.02234 Eigenvalues --- 0.02255 0.02268 0.02290 0.02305 0.02413 Eigenvalues --- 0.02476 0.02502 0.03123 0.04586 0.04694 Eigenvalues --- 0.04884 0.05088 0.05497 0.05563 0.05582 Eigenvalues --- 0.05801 0.06104 0.06284 0.06627 0.07318 Eigenvalues --- 0.07400 0.08459 0.08638 0.09900 0.12600 Eigenvalues --- 0.15078 0.15507 0.15784 0.15944 0.15959 Eigenvalues --- 0.15994 0.16001 0.16002 0.16011 0.16021 Eigenvalues --- 0.16026 0.16121 0.16191 0.16967 0.18637 Eigenvalues --- 0.19119 0.19349 0.20690 0.21998 0.22062 Eigenvalues --- 0.22355 0.22818 0.23015 0.23409 0.23760 Eigenvalues --- 0.23982 0.24477 0.24678 0.24852 0.24981 Eigenvalues --- 0.25087 0.25173 0.25808 0.26404 0.26583 Eigenvalues --- 0.27226 0.28521 0.29405 0.30088 0.31096 Eigenvalues --- 0.32188 0.33623 0.34445 0.34502 0.34532 Eigenvalues --- 0.34671 0.34741 0.34816 0.34997 0.35354 Eigenvalues --- 0.35415 0.35439 0.35466 0.35496 0.35577 Eigenvalues --- 0.35686 0.35982 0.36126 0.36543 0.37110 Eigenvalues --- 0.39627 0.40892 0.41299 0.42137 0.42340 Eigenvalues --- 0.42872 0.44216 0.45320 0.45568 0.46570 Eigenvalues --- 0.46785 0.46879 0.47225 0.47366 0.47549 Eigenvalues --- 0.47935 0.48504 0.49181 0.51298 0.51475 Eigenvalues --- 0.52637 0.53756 0.54057 0.56218 0.59269 Eigenvalues --- 0.65091 0.67583 1.26679 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 160 159 158 157 156 155 154 153 152 151 RFO step: Lambda=-5.01762861D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.21648120D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002399 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28399 0.00000 0.00000 0.00000 0.00000 3.28399 R2 3.24078 0.00000 0.00000 0.00000 0.00000 3.24078 R3 2.56040 -0.00000 0.00000 -0.00000 -0.00000 2.56039 R4 2.54003 0.00000 0.00000 0.00000 0.00000 2.54003 R5 2.65202 0.00000 0.00000 0.00000 0.00000 2.65202 R6 1.84701 0.00000 0.00000 0.00000 0.00000 1.84701 R7 2.55187 0.00000 0.00000 0.00000 0.00000 2.55187 R8 2.54375 -0.00000 0.00000 -0.00000 -0.00000 2.54375 R9 2.73198 0.00000 0.00000 0.00000 0.00000 2.73198 R10 2.49770 0.00000 0.00000 -0.00000 -0.00000 2.49770 R11 2.56659 -0.00000 0.00000 -0.00000 -0.00000 2.56659 R12 2.49785 0.00000 0.00000 0.00000 0.00000 2.49786 R13 2.46561 -0.00000 0.00000 -0.00000 -0.00000 2.46561 R14 2.60519 0.00000 0.00000 -0.00000 -0.00000 2.60519 R15 2.19787 -0.00000 0.00000 -0.00000 -0.00000 2.19787 R16 2.04441 -0.00000 0.00000 -0.00000 -0.00000 2.04441 R17 2.04293 0.00000 0.00000 0.00000 0.00000 2.04293 R18 2.93706 -0.00000 0.00000 -0.00000 -0.00000 2.93706 R19 2.06209 0.00000 0.00000 0.00000 0.00000 2.06209 R20 2.06233 0.00000 0.00000 0.00000 0.00000 2.06233 R21 2.95973 -0.00000 0.00000 0.00000 0.00000 2.95973 R22 2.88182 -0.00000 0.00000 -0.00000 -0.00000 2.88182 R23 2.89967 -0.00000 0.00000 -0.00000 -0.00000 2.89967 R24 2.84265 -0.00000 0.00000 -0.00000 -0.00000 2.84265 R25 2.06638 0.00000 0.00000 0.00000 0.00000 2.06638 R26 2.06435 -0.00000 0.00000 -0.00000 -0.00000 2.06435 R27 2.06555 0.00000 0.00000 0.00000 0.00000 2.06555 R28 2.06492 -0.00000 0.00000 -0.00000 -0.00000 2.06492 R29 2.59246 0.00000 0.00000 0.00000 0.00000 2.59246 R30 2.04197 0.00000 0.00000 0.00000 0.00000 2.04197 R31 2.77702 0.00000 0.00000 0.00000 0.00000 2.77702 R32 2.70086 -0.00000 0.00000 0.00000 0.00000 2.70086 R33 2.65142 0.00000 0.00000 -0.00000 -0.00000 2.65142 R34 2.65026 0.00000 0.00000 0.00000 0.00000 2.65026 R35 2.61765 0.00000 0.00000 0.00000 0.00000 2.61765 R36 2.05050 0.00000 0.00000 0.00000 0.00000 2.05050 R37 2.65080 -0.00000 0.00000 -0.00000 -0.00000 2.65080 R38 2.04971 -0.00000 0.00000 -0.00000 -0.00000 2.04971 R39 2.64891 -0.00000 0.00000 -0.00000 -0.00000 2.64891 R40 2.61958 -0.00000 0.00000 -0.00000 -0.00000 2.61958 R41 2.04993 -0.00000 0.00000 -0.00000 -0.00000 2.04993 R42 2.04882 0.00000 0.00000 0.00000 0.00000 2.04882 R43 2.63789 -0.00000 0.00000 -0.00000 -0.00000 2.63789 R44 2.63943 -0.00000 0.00000 -0.00000 -0.00000 2.63943 R45 2.62049 -0.00000 0.00000 -0.00000 -0.00000 2.62049 R46 2.04610 -0.00000 0.00000 -0.00000 -0.00000 2.04610 R47 2.61997 0.00000 0.00000 0.00000 0.00000 2.61997 R48 2.62934 0.00000 0.00000 0.00000 0.00000 2.62934 R49 2.04877 0.00000 0.00000 0.00000 0.00000 2.04877 R50 2.61846 0.00000 0.00000 0.00000 0.00000 2.61846 R51 2.04931 0.00000 0.00000 0.00000 0.00000 2.04931 A1 1.56409 0.00000 0.00000 0.00000 0.00000 1.56409 A2 1.85758 0.00000 0.00000 0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000155 0.000006 NO RMS Displacement 0.000024 0.000004 NO Predicted change in Energy=-1.236957D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965003 7.977806 6.696177 2 9 0 -2.000555 10.814032 2.790448 3 9 0 2.384590 9.355878 -0.047435 4 8 0 1.084289 8.430110 4.473324 5 7 0 1.112232 11.209733 5.093615 6 7 0 2.117107 10.937279 5.953589 7 7 0 2.694596 12.634676 4.573026 8 7 0 -0.488042 7.380429 6.491698 9 7 0 3.764720 4.202460 11.976113 10 6 0 3.038851 11.816503 5.601006 11 6 0 1.474417 12.219249 4.280180 12 6 0 -0.110569 10.438701 5.111381 13 6 0 -0.053997 9.196426 4.179092 14 6 0 -1.351649 8.342115 4.377330 15 6 0 -1.365902 7.116377 3.454368 16 6 0 -1.473549 7.894170 5.808170 17 6 0 -2.183208 7.277921 8.052646 18 6 0 -0.863213 7.031636 7.771602 19 6 0 2.980865 4.684899 11.265098 20 6 0 0.124512 6.436284 8.682369 21 6 0 -0.109836 6.366576 10.063975 22 6 0 0.820466 5.791113 10.913781 23 6 0 2.016711 5.277018 10.391876 24 6 0 2.266422 5.348576 9.014410 25 6 0 1.326440 5.923423 8.173221 26 6 0 0.067775 9.647529 2.727444 27 6 0 1.184457 9.289984 1.969983 28 6 0 1.297011 9.716449 0.655297 29 6 0 0.330563 10.498859 0.042112 30 6 0 -0.788113 10.862853 0.785097 31 6 0 -0.898400 10.436318 2.098821 32 1 0 3.991810 11.872395 6.110080 33 1 0 0.826378 12.616676 3.511539 34 1 0 0.907649 7.989448 5.327673 35 1 0 -2.211410 8.975227 4.141365 36 1 0 -2.733401 7.070024 8.959112 37 1 0 -1.019823 6.780979 10.485380 38 1 0 0.631577 5.744536 11.980854 39 1 0 3.191754 4.951498 8.610885 40 1 0 1.515253 5.972335 7.106718 41 1 0 1.959309 8.679503 2.416374 42 1 0 0.452549 10.813419 -0.988218 43 1 0 -1.576572 11.472908 0.358253 44 1 0 -0.940311 11.089424 4.830615 45 1 0 -0.256500 10.114576 6.143205 46 1 0 -0.483920 6.497374 3.634078 47 1 0 -2.259247 6.513440 3.636407 48 1 0 -1.368439 7.423867 2.405819 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.922302 0.000000 3 F 8.717427 5.423033 0.000000 4 O 4.641381 4.246341 4.794277 0.000000 5 N 5.444025 3.892377 5.611245 2.848131 0.000000 6 N 5.927711 5.193823 6.211656 3.089304 1.350393 7 N 7.630549 5.341983 5.674089 4.503489 2.192111 8 N 2.556170 5.270349 7.410444 2.765482 4.379393 9 N 9.349873 12.701484 13.154017 9.019400 10.173806 10 C 7.209803 5.856603 6.195774 4.069354 2.082660 11 C 6.598131 4.033530 5.268355 3.814064 1.346097 12 C 4.088444 3.016563 5.831956 2.422652 1.445700 13 C 4.036670 2.886879 4.882178 1.403391 2.499969 14 C 2.848277 3.008263 5.879264 2.439416 3.847987 15 C 3.715981 3.810017 5.598587 2.961013 5.058048 16 C 1.737811 4.232018 7.163096 2.934549 4.264951 17 C 1.714949 6.342568 9.528589 4.981528 5.922410 18 C 2.543481 6.357040 8.779958 4.077638 5.341394 19 C 8.189726 11.584494 12.253448 7.984473 9.173464 20 C 3.983259 7.641683 9.478474 4.755268 6.053145 21 C 4.700011 8.732633 10.835068 6.077787 7.046566 22 C 6.074502 9.958735 11.631951 6.965156 7.957443 23 C 6.765347 10.226370 11.213904 6.770573 8.005420 24 C 6.297210 9.317510 9.909060 5.613800 7.145484 25 C 4.981830 7.997574 8.971099 4.475640 6.121677 26 C 5.266551 2.375434 3.626658 2.358709 3.021611 27 C 6.424698 3.624939 2.348326 2.648798 3.667115 28 C 7.594727 4.078909 1.344125 4.034507 4.686439 29 C 7.841750 3.617567 2.352329 4.948076 5.160817 30 C 6.928435 2.343893 3.609727 4.798661 4.721755 31 C 5.608102 1.354903 4.068389 3.687029 3.689119 32 H 7.994284 6.931705 6.843318 4.793953 3.124786 33 H 6.784955 3.429439 5.072191 4.303357 2.136391 34 H 4.107355 4.782618 5.739362 0.977393 3.235255 35 H 2.844260 2.291428 6.230101 3.356930 4.116600 36 H 2.449201 7.253074 10.608339 6.045402 6.846032 37 H 4.424271 8.742958 11.364872 6.579646 7.295933 38 H 6.771314 10.820881 12.680480 7.986254 8.805309 39 H 7.122521 9.757401 9.747645 5.801859 7.474028 40 H 4.925764 7.377880 7.961534 3.627830 5.625420 41 H 6.561855 4.514052 2.590116 2.249200 3.779844 42 H 8.875262 4.505112 2.596590 5.992303 6.130329 43 H 7.369719 2.555279 4.509679 5.768241 5.451843 44 H 4.154741 2.315651 6.152684 3.361341 2.072819 45 H 3.493931 3.843429 6.773109 2.724637 2.043144 46 H 4.209976 4.652464 5.472927 2.626610 5.185005 47 H 3.464772 4.390633 6.573840 3.943765 5.962004 48 H 4.611186 3.469975 4.882249 3.361989 5.264101 6 7 8 9 10 6 N 0.000000 7 N 2.262875 0.000000 8 N 4.441570 6.435651 0.000000 9 N 9.183855 11.271784 7.633104 0.000000 10 C 1.321727 1.358182 5.736816 9.957034 0.000000 11 C 2.203814 1.321808 5.670647 11.346443 2.086681 12 C 2.433195 3.602928 3.376505 10.051522 3.472307 13 C 3.300470 4.419447 2.972270 10.015779 4.295620 14 C 4.609961 5.902243 2.478146 10.052635 5.731077 15 C 5.742539 6.941950 3.172655 10.365053 6.789778 16 C 4.708978 6.432061 1.304746 8.894475 5.982421 17 C 6.024090 8.037136 2.306655 7.760792 7.340243 18 C 5.238466 7.367696 1.378609 6.862937 6.544657 19 C 8.249270 10.395419 6.487260 1.163064 9.107419 20 C 5.628111 7.868424 2.462858 5.393499 6.850907 21 C 6.538033 8.792294 3.732573 4.832375 7.715830 22 C 7.264145 9.515876 4.877800 3.510128 8.333795 23 C 7.193540 9.404982 5.090139 2.592299 8.170806 24 C 6.373737 8.543798 4.252008 3.511433 7.354051 25 C 5.539916 7.737841 2.871016 4.834140 6.654099 26 C 4.033761 4.385135 4.429253 11.351390 4.667879 27 C 4.410503 4.499258 5.185515 11.517955 4.796499 28 C 5.498626 5.081131 6.535058 12.831778 5.648386 29 C 6.191083 5.538913 7.210539 13.923305 6.322365 30 C 5.929516 5.442153 6.691982 13.795940 6.224795 31 C 4.919703 4.885089 5.366956 12.576428 5.447215 32 H 2.100819 2.150900 6.355507 9.658665 1.081856 33 H 3.232641 2.148794 6.166631 12.291537 3.146614 34 H 3.247194 5.033967 1.916719 8.167367 4.388973 35 H 5.086243 6.135699 3.322264 10.948821 6.145619 36 H 6.893204 8.925596 3.350540 7.716916 8.192975 37 H 6.903063 9.111454 4.073282 5.635858 8.104718 38 H 8.093163 10.325017 5.836139 3.492077 9.130510 39 H 6.636690 8.693831 4.891989 3.494868 7.497403 40 H 5.132505 7.224766 2.524712 5.648324 6.224373 41 H 4.199327 4.564558 4.928021 10.709436 4.598702 42 H 7.139663 6.266673 8.283675 14.924782 7.149336 43 H 6.725917 6.112029 7.453350 14.709299 6.993329 44 H 3.260679 3.958119 4.089057 10.982974 4.117751 45 H 2.519287 4.186327 2.765975 9.227466 3.748316 46 H 5.644310 6.975032 2.990953 9.638834 6.676215 47 H 6.640193 7.930155 3.470090 10.544168 7.749321 48 H 6.089316 6.953961 4.179880 11.327723 6.994903 11 12 13 14 15 11 C 0.000000 12 C 2.524565 0.000000 13 C 3.388765 1.554223 0.000000 14 C 4.798776 2.544559 1.566221 0.000000 15 C 5.898193 3.919106 2.563772 1.534438 0.000000 16 C 5.452666 2.969489 2.522874 1.504267 2.481318 17 C 7.212936 4.789301 4.818571 3.915603 4.673142 18 C 6.675767 4.387634 4.271683 3.671104 4.347228 19 C 10.383877 8.973930 8.931727 8.921169 9.263583 20 C 7.392171 5.369037 5.284861 4.934025 5.478673 21 C 8.379494 6.411738 6.530162 6.146770 6.769550 22 C 9.260305 7.492312 7.597162 7.345127 7.885390 23 C 9.265068 7.684524 7.632056 7.544232 7.934376 24 C 8.381310 6.840547 6.600802 6.599562 6.872624 25 C 7.403722 5.641595 5.345206 5.237463 5.562321 26 C 3.317133 2.518117 1.524993 2.537911 2.998430 27 C 3.741882 3.586785 2.534302 3.622929 3.665010 28 C 4.408544 4.728596 3.809564 4.770506 4.656853 29 C 4.714803 5.088782 4.354173 5.125963 5.095357 30 C 4.378865 4.399512 3.851637 4.424458 4.636263 31 C 3.683399 3.113872 2.564737 3.127734 3.616362 32 H 3.131471 4.458968 5.220927 6.634595 7.640523 33 H 1.081070 2.860235 3.594273 4.874963 5.921373 34 H 4.394279 2.661276 1.923746 2.476278 3.072549 35 H 4.912053 2.737922 2.169051 1.093480 2.154570 36 H 8.130969 5.747370 5.877873 4.951786 5.672250 37 H 8.619775 6.563957 6.821764 6.313123 7.047510 38 H 10.096171 8.353180 8.558799 8.276121 8.864132 39 H 8.632755 7.298031 6.942269 7.075436 7.214472 40 H 6.856743 5.154909 4.629071 4.613518 4.790568 41 H 4.029726 3.826517 2.725396 3.862852 3.818091 42 H 5.547665 6.136988 5.438046 6.176696 6.058997 43 H 5.024647 5.080451 4.701002 5.099552 5.348801 44 H 2.722204 1.091212 2.189401 2.814671 4.226144 45 H 3.300997 1.091336 2.177555 2.731169 4.177298 46 H 6.082136 4.225621 2.786890 2.169896 1.092406 47 H 6.849157 4.711692 3.515118 2.171809 1.093040 48 H 5.881390 4.241642 2.830940 2.174930 1.092708 16 17 18 19 20 16 C 0.000000 17 C 2.433321 0.000000 18 C 2.229695 1.371871 0.000000 19 C 7.740755 6.611449 5.699879 0.000000 20 C 3.597256 2.535838 1.469538 4.230436 0.000000 21 C 4.722831 3.029004 2.502969 3.717951 1.403073 22 C 5.979349 4.406671 3.774514 2.452439 2.424829 23 C 6.327855 5.207200 4.270653 1.429236 2.801201 24 C 5.545034 4.944347 3.764555 2.452854 2.425106 25 C 4.161400 3.763886 2.486768 3.718974 1.402459 26 C 3.865336 6.248179 5.757878 10.295889 6.765829 27 C 4.872882 7.237981 6.553768 10.527728 7.370429 28 C 6.127708 8.531068 7.906743 11.862535 8.750322 29 C 6.579259 8.992338 8.555217 12.914397 9.549922 30 C 5.874876 8.222853 7.968383 12.735884 9.099138 31 C 4.533495 6.861066 6.616157 11.495571 7.771082 32 H 6.766651 7.938111 7.054420 8.902602 7.150103 33 H 5.732909 7.627685 7.224647 11.299229 8.088717 34 H 2.431061 4.181524 3.166408 7.104314 3.778837 35 H 2.119283 4.263773 4.332874 9.803785 5.702936 36 H 3.492117 1.080562 2.215685 6.607513 2.940388 37 H 4.829218 2.742008 2.729825 4.583341 2.163138 38 H 6.866914 5.070020 4.648529 2.674750 3.408171 39 H 6.187049 5.883375 4.634019 2.675892 3.408471 40 H 3.783201 4.034594 2.687245 4.593216 2.152228 41 H 4.889329 7.133894 6.273800 9.762190 6.903710 42 H 7.643478 10.059035 9.631591 13.931794 10.620130 43 H 6.520704 8.784624 8.671305 13.631088 9.876851 44 H 3.383727 5.143330 5.012085 9.889193 6.133643 45 H 2.554146 3.924893 3.538968 8.136075 4.485795 46 H 2.767143 4.797977 4.189082 8.574513 5.085191 47 H 2.690779 4.482564 4.395142 9.433942 5.581218 48 H 3.436310 5.707171 5.403770 10.242325 6.526814 21 22 23 24 25 21 C 0.000000 22 C 1.385203 0.000000 23 C 2.411816 1.402740 0.000000 24 C 2.790074 2.427806 1.401745 0.000000 25 C 2.415414 2.790016 2.411793 1.386223 0.000000 26 C 8.038712 9.080452 9.035665 7.927231 6.716375 27 C 8.702541 9.610729 9.366153 8.144280 7.059324 28 C 10.085836 10.994174 10.725087 9.481184 8.420635 29 C 10.849306 11.857321 11.714449 10.524974 9.383033 30 C 10.333158 11.441168 11.461187 10.366245 9.135299 31 C 8.979327 10.111179 10.192693 9.150223 7.887615 32 H 7.922805 8.373468 8.107638 7.346586 6.837472 33 H 9.103553 10.068840 10.130474 9.229333 8.171963 34 H 5.108967 6.003739 5.850935 4.734184 3.541326 35 H 6.804335 8.074433 8.403728 7.546531 6.171365 36 H 2.932346 4.252800 5.275533 5.288163 4.291227 37 H 1.085076 2.133079 3.389864 3.874911 3.403885 38 H 2.147336 1.084662 2.159170 3.410175 3.874649 39 H 3.874843 3.410468 2.158383 1.084778 2.148391 40 H 3.397309 3.874184 3.395171 2.143039 1.084191 41 H 8.253290 9.046861 8.671150 7.397532 6.413875 42 H 11.926511 12.923486 12.751661 11.541542 10.421502 43 H 11.064673 12.224883 12.327787 11.278524 10.014889 44 H 7.098102 8.256957 8.570628 7.793883 6.557343 45 H 5.425998 6.527678 6.827932 6.109313 4.918580 46 H 6.442098 7.429287 7.308232 6.150780 4.920431 47 H 6.779024 7.935147 8.090050 7.124710 5.812740 48 H 7.832579 8.935469 8.935620 7.822565 6.540385 26 27 28 29 30 26 C 0.000000 27 C 1.395910 0.000000 28 C 2.410304 1.386701 0.000000 29 C 2.829280 2.430473 1.386428 0.000000 30 C 2.445868 2.787276 2.383030 1.391386 0.000000 31 C 1.396727 2.380961 2.724299 2.396730 1.385629 32 H 5.638289 5.629430 6.454820 7.218834 7.226499 33 H 3.163244 3.683951 4.097673 4.094863 3.621597 34 H 3.196219 3.611385 4.996522 5.879398 5.636228 35 H 2.765112 4.043005 5.001110 5.058355 4.105295 36 H 7.302315 8.314191 9.602142 10.032830 9.218689 37 H 8.341795 9.146909 10.517378 11.167274 10.526674 38 H 10.058669 10.634539 12.020280 12.854094 12.391839 39 H 8.150266 8.182499 9.464999 10.601108 10.584254 40 H 5.897481 6.123910 7.462363 8.473580 8.317786 41 H 2.147496 1.082750 2.148322 3.405875 3.869937 42 H 3.913246 3.406977 2.148860 1.084163 2.164793 43 H 3.413056 3.871190 3.380956 2.164690 1.084449 44 H 2.742011 3.991972 4.931932 4.989353 4.054715 45 H 3.462761 4.491336 5.717433 6.141307 5.436162 46 H 3.324128 3.653952 4.733634 5.438518 5.221746 47 H 4.007962 4.727078 5.638552 5.958996 5.404776 48 H 2.666614 3.192119 3.927453 4.234300 3.845796 31 32 33 34 35 31 C 0.000000 32 H 6.485882 0.000000 33 H 3.118428 4.162490 0.000000 34 H 4.435591 5.020109 4.971538 0.000000 35 H 2.833861 7.123858 4.783826 3.479599 0.000000 36 H 7.858928 8.741180 8.550640 5.223977 5.207011 37 H 9.149350 8.377484 9.278916 5.637152 6.817707 38 H 11.045733 9.127311 10.908416 7.027137 8.943015 39 H 9.445612 7.402225 9.505434 5.022525 8.084626 40 H 7.129649 6.475904 7.585982 2.757341 5.630159 41 H 3.369531 5.288580 4.240784 3.171408 4.523046 42 H 3.390734 8.002102 4.862026 6.933427 6.065331 43 H 2.136356 8.015609 4.126208 6.557514 4.577485 44 H 2.809092 5.155181 2.682098 3.643059 2.561365 45 H 4.107626 4.597735 3.789300 2.556659 3.021118 46 H 4.247832 7.419811 6.259213 2.651605 3.062893 47 H 4.427759 8.597277 6.840042 3.881779 2.513497 48 H 3.064318 7.889437 5.745007 3.746690 2.475770 36 37 38 39 40 36 H 0.000000 37 H 2.312875 0.000000 38 H 4.712846 2.457189 0.000000 39 H 6.302133 4.959649 4.305822 0.000000 40 H 4.763123 4.300683 4.958828 2.472910 0.000000 41 H 8.210930 8.808432 10.092382 7.334093 5.433717 42 H 11.095614 12.250383 13.925604 11.576188 9.491755 43 H 9.731312 11.175100 13.144391 11.548665 9.238911 44 H 6.034505 7.109528 9.064468 8.308944 6.115149 45 H 4.830494 5.527206 7.346024 6.681113 4.607128 46 H 5.808966 6.878079 8.454571 6.377220 4.041236 47 H 5.372690 6.965355 8.864415 7.543110 5.155841 48 H 6.703281 8.112592 9.924792 8.087696 5.702725 41 42 43 44 45 41 H 0.000000 42 H 4.291289 0.000000 43 H 4.953930 2.522943 0.000000 44 H 4.477061 5.989578 4.533642 0.000000 45 H 4.567112 7.200578 6.087145 1.772236 0.000000 46 H 3.494833 6.393030 6.056472 4.767276 4.408128 47 H 4.896583 6.872468 5.984034 4.909721 4.823196 48 H 3.556774 5.130745 4.542090 4.415794 4.737550 46 47 48 46 H 0.000000 47 H 1.775401 0.000000 48 H 1.774650 1.771091 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2295883 0.0722156 0.0655256 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2349523982 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-53453.chk" B after Tr= 0.000015 0.000008 -0.000012 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40649283. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 615. Iteration 1 A*A^-1 deviation from orthogonality is 3.77D-15 for 2421 615. Iteration 1 A^-1*A deviation from unit magnitude is 2.89D-15 for 615. Iteration 1 A^-1*A deviation from orthogonality is 2.18D-15 for 1614 1397. Error on total polarization charges = 0.00935 SCF Done: E(RAPF) = -1794.20712089 A.U. after 4 cycles NFock= 4 Conv=0.33D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000060 0.000000191 0.000000073 2 9 0.000000143 0.000000872 0.000000431 3 9 -0.000000087 0.000000703 0.000000153 4 8 -0.000000076 0.000000161 -0.000000087 5 7 0.000000463 -0.000000159 0.000000481 6 7 0.000000247 -0.000000342 0.000000515 7 7 0.000000513 -0.000000228 0.000000645 8 7 0.000000046 -0.000000154 -0.000000233 9 7 -0.000000404 -0.000001666 -0.000000831 10 6 0.000000455 -0.000000386 0.000000408 11 6 0.000000486 0.000000171 0.000000617 12 6 0.000000372 0.000000253 0.000000351 13 6 0.000000089 0.000000112 0.000000267 14 6 -0.000000065 0.000000343 0.000000037 15 6 -0.000000321 0.000000638 -0.000000193 16 6 -0.000000327 0.000000296 -0.000000048 17 6 -0.000000121 -0.000000085 -0.000000227 18 6 -0.000000210 -0.000000213 -0.000000120 19 6 -0.000000426 -0.000001405 -0.000000788 20 6 -0.000000200 -0.000000533 -0.000000449 21 6 -0.000000217 -0.000000769 -0.000000372 22 6 -0.000000360 -0.000001001 -0.000000474 23 6 -0.000000227 -0.000001175 -0.000000586 24 6 -0.000000335 -0.000000904 -0.000000658 25 6 -0.000000348 -0.000000571 -0.000000526 26 6 0.000000139 0.000000518 0.000000259 27 6 0.000000082 0.000000456 0.000000089 28 6 0.000000046 0.000000803 -0.000000006 29 6 0.000000126 0.000000942 0.000000460 30 6 0.000000224 0.000000979 0.000000482 31 6 0.000000182 0.000000865 0.000000110 32 1 0.000000502 -0.000000667 0.000000514 33 1 0.000000538 0.000000275 0.000000739 34 1 -0.000000088 -0.000000053 -0.000000135 35 1 0.000000066 0.000000585 0.000000183 36 1 -0.000000133 -0.000000179 -0.000000230 37 1 -0.000000093 -0.000000736 -0.000000278 38 1 -0.000000234 -0.000001209 -0.000000490 39 1 -0.000000405 -0.000000968 -0.000000728 40 1 -0.000000298 -0.000000471 -0.000000472 41 1 -0.000000039 0.000000280 0.000000042 42 1 0.000000157 0.000001128 0.000000442 43 1 0.000000314 0.000001168 0.000000582 44 1 0.000000353 0.000000260 0.000000574 45 1 0.000000250 -0.000000021 0.000000292 46 1 -0.000000294 0.000000431 -0.000000331 47 1 -0.000000308 0.000000690 -0.000000308 48 1 -0.000000238 0.000000774 -0.000000177 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001666 RMS 0.000000500 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000352 RMS 0.000000053 Search for a local minimum. Step number 161 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 161 DE= 4.55D-13 DEPred=-1.24D-11 R=-3.68D-02 Trust test=-3.68D-02 RLast= 7.12D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 ITU= 0 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 -1 -1 0 -1 0 0 ITU= -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 ITU= 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 ITU= 0 0 -1 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 -1 0 0 0 -1 Eigenvalues --- 0.00222 0.00286 0.00302 0.00402 0.00504 Eigenvalues --- 0.00813 0.00948 0.01268 0.01473 0.01637 Eigenvalues --- 0.01795 0.01929 0.02049 0.02068 0.02079 Eigenvalues --- 0.02129 0.02143 0.02154 0.02175 0.02186 Eigenvalues --- 0.02195 0.02202 0.02213 0.02229 0.02234 Eigenvalues --- 0.02255 0.02268 0.02290 0.02305 0.02413 Eigenvalues --- 0.02476 0.02502 0.03123 0.04586 0.04694 Eigenvalues --- 0.04884 0.05088 0.05497 0.05563 0.05582 Eigenvalues --- 0.05801 0.06104 0.06284 0.06627 0.07318 Eigenvalues --- 0.07400 0.08459 0.08638 0.09900 0.12600 Eigenvalues --- 0.15078 0.15507 0.15784 0.15944 0.15959 Eigenvalues --- 0.15994 0.16001 0.16002 0.16011 0.16021 Eigenvalues --- 0.16026 0.16121 0.16191 0.16967 0.18637 Eigenvalues --- 0.19119 0.19349 0.20690 0.21998 0.22062 Eigenvalues --- 0.22355 0.22818 0.23015 0.23409 0.23760 Eigenvalues --- 0.23982 0.24477 0.24678 0.24852 0.24981 Eigenvalues --- 0.25087 0.25173 0.25808 0.26404 0.26583 Eigenvalues --- 0.27226 0.28521 0.29405 0.30088 0.31096 Eigenvalues --- 0.32188 0.33623 0.34445 0.34502 0.34532 Eigenvalues --- 0.34671 0.34741 0.34816 0.34997 0.35354 Eigenvalues --- 0.35415 0.35439 0.35466 0.35496 0.35577 Eigenvalues --- 0.35686 0.35982 0.36126 0.36543 0.37110 Eigenvalues --- 0.39627 0.40892 0.41299 0.42137 0.42340 Eigenvalues --- 0.42872 0.44216 0.45320 0.45568 0.46570 Eigenvalues --- 0.46785 0.46879 0.47225 0.47366 0.47549 Eigenvalues --- 0.47935 0.48504 0.49181 0.51298 0.51475 Eigenvalues --- 0.52637 0.53756 0.54057 0.56218 0.59269 Eigenvalues --- 0.65091 0.67583 1.26679 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 161 160 159 158 157 156 155 154 153 152 RFO step: Lambda=-2.99423091D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.21648124D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001389 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28399 -0.00000 0.00000 -0.00000 -0.00000 3.28399 R2 3.24078 -0.00000 0.00000 -0.00000 -0.00000 3.24078 R3 2.56039 0.00000 0.00000 0.00000 0.00000 2.56040 R4 2.54003 -0.00000 0.00000 -0.00000 -0.00000 2.54003 R5 2.65202 -0.00000 0.00000 -0.00000 -0.00000 2.65202 R6 1.84701 -0.00000 0.00000 -0.00000 -0.00000 1.84701 R7 2.55187 -0.00000 0.00000 -0.00000 -0.00000 2.55187 R8 2.54375 0.00000 0.00000 0.00000 0.00000 2.54375 R9 2.73198 -0.00000 0.00000 -0.00000 -0.00000 2.73198 R10 2.49770 0.00000 0.00000 0.00000 0.00000 2.49770 R11 2.56659 0.00000 0.00000 -0.00000 -0.00000 2.56659 R12 2.49786 -0.00000 0.00000 -0.00000 -0.00000 2.49785 R13 2.46561 0.00000 0.00000 0.00000 0.00000 2.46561 R14 2.60519 0.00000 0.00000 0.00000 0.00000 2.60519 R15 2.19787 0.00000 0.00000 0.00000 0.00000 2.19787 R16 2.04441 0.00000 0.00000 0.00000 0.00000 2.04441 R17 2.04293 -0.00000 0.00000 -0.00000 -0.00000 2.04293 R18 2.93706 0.00000 0.00000 0.00000 0.00000 2.93706 R19 2.06209 -0.00000 0.00000 -0.00000 -0.00000 2.06209 R20 2.06233 -0.00000 0.00000 -0.00000 -0.00000 2.06233 R21 2.95973 0.00000 0.00000 0.00000 0.00000 2.95973 R22 2.88182 0.00000 0.00000 0.00000 0.00000 2.88182 R23 2.89967 0.00000 0.00000 0.00000 0.00000 2.89967 R24 2.84265 -0.00000 0.00000 0.00000 0.00000 2.84265 R25 2.06638 -0.00000 0.00000 -0.00000 -0.00000 2.06638 R26 2.06435 0.00000 0.00000 0.00000 0.00000 2.06435 R27 2.06555 -0.00000 0.00000 -0.00000 -0.00000 2.06555 R28 2.06492 0.00000 0.00000 0.00000 0.00000 2.06492 R29 2.59246 -0.00000 0.00000 0.00000 0.00000 2.59246 R30 2.04197 -0.00000 0.00000 -0.00000 -0.00000 2.04197 R31 2.77702 -0.00000 0.00000 -0.00000 -0.00000 2.77702 R32 2.70086 0.00000 0.00000 -0.00000 -0.00000 2.70086 R33 2.65142 0.00000 0.00000 0.00000 0.00000 2.65142 R34 2.65026 -0.00000 0.00000 -0.00000 -0.00000 2.65026 R35 2.61765 -0.00000 0.00000 -0.00000 -0.00000 2.61765 R36 2.05050 -0.00000 0.00000 -0.00000 -0.00000 2.05050 R37 2.65080 0.00000 0.00000 0.00000 0.00000 2.65080 R38 2.04971 0.00000 0.00000 0.00000 0.00000 2.04971 R39 2.64891 0.00000 0.00000 0.00000 0.00000 2.64891 R40 2.61958 0.00000 0.00000 0.00000 0.00000 2.61958 R41 2.04993 0.00000 0.00000 0.00000 0.00000 2.04993 R42 2.04882 -0.00000 0.00000 -0.00000 -0.00000 2.04882 R43 2.63789 0.00000 0.00000 0.00000 0.00000 2.63789 R44 2.63943 0.00000 0.00000 0.00000 0.00000 2.63943 R45 2.62049 0.00000 0.00000 0.00000 0.00000 2.62049 R46 2.04610 0.00000 0.00000 0.00000 0.00000 2.04610 R47 2.61997 -0.00000 0.00000 -0.00000 -0.00000 2.61997 R48 2.62934 -0.00000 0.00000 -0.00000 -0.00000 2.62934 R49 2.04877 -0.00000 0.00000 -0.00000 -0.00000 2.04877 R50 2.61846 -0.00000 0.00000 -0.00000 -0.00000 2.61846 R51 2.04931 -0.00000 0.00000 -0.00000 -0.00000 2.04931 A1 1.56409 0.00000 0.00000 0.00000 0.00000 1.56409 A2 1.85758 -0.00000 0.00000 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0.00000 0.00000 0.01275 D103 0.00008 0.00000 0.00000 0.00000 0.00000 0.00008 D104 3.14111 0.00000 0.00000 0.00000 0.00000 3.14111 D105 -0.01083 -0.00000 0.00000 -0.00000 -0.00000 -0.01083 D106 3.12856 -0.00000 0.00000 -0.00000 -0.00000 3.12856 D107 -3.13885 -0.00000 0.00000 -0.00000 -0.00000 -3.13886 D108 0.00054 -0.00000 0.00000 -0.00000 -0.00000 0.00054 D109 3.14109 -0.00000 0.00000 0.00000 0.00000 3.14109 D110 -0.00063 -0.00000 0.00000 -0.00000 -0.00000 -0.00063 D111 0.00006 0.00000 0.00000 0.00000 0.00000 0.00006 D112 3.14153 0.00000 0.00000 0.00000 0.00000 3.14153 D113 -3.14116 -0.00000 0.00000 -0.00000 -0.00000 -3.14116 D114 0.00016 -0.00000 0.00000 -0.00000 -0.00000 0.00016 D115 0.00055 -0.00000 0.00000 -0.00000 -0.00000 0.00055 D116 -3.14131 -0.00000 0.00000 -0.00000 -0.00000 -3.14131 D117 0.00006 0.00000 0.00000 0.00000 0.00000 0.00006 D118 -3.14080 0.00000 0.00000 0.00000 0.00000 -3.14080 D119 -3.14126 0.00000 0.00000 0.00000 0.00000 -3.14126 D120 0.00106 0.00000 0.00000 0.00000 0.00000 0.00106 D121 3.13882 0.00000 0.00000 0.00000 0.00000 3.13882 D122 -0.00061 0.00000 0.00000 0.00000 0.00000 -0.00061 D123 -0.00349 0.00000 0.00000 0.00000 0.00000 -0.00349 D124 3.14026 0.00000 0.00000 0.00000 0.00000 3.14026 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000089 0.000006 NO RMS Displacement 0.000014 0.000004 NO Predicted change in Energy=-5.077148D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965007 7.977803 6.696179 2 9 0 -2.000555 10.814037 2.790446 3 9 0 2.384590 9.355871 -0.047432 4 8 0 1.084284 8.430107 4.473323 5 7 0 1.112237 11.209730 5.093614 6 7 0 2.117113 10.937274 5.953585 7 7 0 2.694604 12.634667 4.573017 8 7 0 -0.488045 7.380432 6.491700 9 7 0 3.764726 4.202473 11.976112 10 6 0 3.038859 11.816494 5.600997 11 6 0 1.474422 12.219244 4.280176 12 6 0 -0.110566 10.438700 5.111384 13 6 0 -0.053999 9.196426 4.179093 14 6 0 -1.351654 8.342118 4.377333 15 6 0 -1.365910 7.116380 3.454369 16 6 0 -1.473553 7.894172 5.808173 17 6 0 -2.183212 7.277917 8.052646 18 6 0 -0.863216 7.031636 7.771603 19 6 0 2.980869 4.684908 11.265098 20 6 0 0.124510 6.436284 8.682369 21 6 0 -0.109847 6.366554 10.063973 22 6 0 0.820456 5.791094 10.913778 23 6 0 2.016713 5.277024 10.391876 24 6 0 2.266433 5.348603 9.014412 25 6 0 1.326450 5.923447 8.173224 26 6 0 0.067773 9.647529 2.727445 27 6 0 1.184455 9.289981 1.969985 28 6 0 1.297011 9.716446 0.655299 29 6 0 0.330566 10.498858 0.042114 30 6 0 -0.788110 10.862856 0.785097 31 6 0 -0.898399 10.436320 2.098821 32 1 0 3.991820 11.872383 6.110067 33 1 0 0.826382 12.616672 3.511537 34 1 0 0.907644 7.989445 5.327673 35 1 0 -2.211413 8.975232 4.141369 36 1 0 -2.733406 7.070018 8.959111 37 1 0 -1.019844 6.780937 10.485376 38 1 0 0.631559 5.744499 11.980849 39 1 0 3.191776 4.951546 8.610890 40 1 0 1.515271 5.972376 7.106723 41 1 0 1.959304 8.679498 2.416377 42 1 0 0.452554 10.813418 -0.988216 43 1 0 -1.576567 11.472912 0.358252 44 1 0 -0.940308 11.089426 4.830622 45 1 0 -0.256494 10.114575 6.143208 46 1 0 -0.483929 6.497377 3.634077 47 1 0 -2.259256 6.513444 3.636411 48 1 0 -1.368450 7.423871 2.405821 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.922311 0.000000 3 F 8.717428 5.423033 0.000000 4 O 4.641382 4.246343 4.794274 0.000000 5 N 5.444032 3.892380 5.611241 2.848130 0.000000 6 N 5.927720 5.193826 6.211649 3.089304 1.350393 7 N 7.630556 5.341981 5.674078 4.503487 2.192111 8 N 2.556170 5.270352 7.410441 2.765481 4.379391 9 N 9.349873 12.701485 13.154007 9.019396 10.173797 10 C 7.209812 5.856603 6.195763 4.069352 2.082660 11 C 6.598137 4.033530 5.268349 3.814062 1.346097 12 C 4.088450 3.016568 5.831955 2.422651 1.445700 13 C 4.036673 2.886882 4.882178 1.403391 2.499969 14 C 2.848277 3.008266 5.879265 2.439416 3.847987 15 C 3.715977 3.810018 5.598588 2.961013 5.058047 16 C 1.737810 4.232023 7.163095 2.934549 4.264953 17 C 1.714949 6.342576 9.528588 4.981529 5.922416 18 C 2.543481 6.357045 8.779956 4.077638 5.341396 19 C 8.189727 11.584495 12.253439 7.984469 9.173456 20 C 3.983259 7.641687 9.478469 4.755267 6.053144 21 C 4.700010 8.732644 10.835070 6.077793 7.046581 22 C 6.074502 9.958744 11.631951 6.965160 7.957453 23 C 6.765347 10.226373 11.213897 6.770571 8.005414 24 C 6.297211 9.317506 9.909045 5.613790 7.145462 25 C 4.981831 7.997570 8.971085 4.475629 6.121655 26 C 5.266554 2.375434 3.626658 2.358708 3.021610 27 C 6.424699 3.624940 2.348326 2.648796 3.667112 28 C 7.594729 4.078909 1.344125 4.034505 4.686436 29 C 7.841754 3.617567 2.352329 4.948074 5.160814 30 C 6.928441 2.343892 3.609727 4.798660 4.721754 31 C 5.608108 1.354903 4.068389 3.687030 3.689119 32 H 7.994293 6.931705 6.843304 4.793950 3.124786 33 H 6.784960 3.429436 5.072188 4.303356 2.136391 34 H 4.107356 4.782621 5.739359 0.977393 3.235254 35 H 2.844261 2.291432 6.230103 3.356930 4.116600 36 H 2.449199 7.253081 10.608338 6.045403 6.846039 37 H 4.424270 8.742977 11.364881 6.579658 7.295963 38 H 6.771312 10.820894 12.680483 7.986262 8.805328 39 H 7.122522 9.757390 9.747624 5.801841 7.473993 40 H 4.925766 7.377870 7.961513 3.627807 5.625381 41 H 6.561854 4.514052 2.590116 2.249196 3.779841 42 H 8.875267 4.505112 2.596590 5.992301 6.130326 43 H 7.369727 2.555279 4.509679 5.768241 5.451842 44 H 4.154745 2.315659 6.152688 3.361341 2.072819 45 H 3.493940 3.843437 6.773107 2.724635 2.043143 46 H 4.209974 4.652464 5.472924 2.626608 5.185003 47 H 3.464767 4.390636 6.573842 3.943765 5.962005 48 H 4.611183 3.469974 4.882252 3.361991 5.264101 6 7 8 9 10 6 N 0.000000 7 N 2.262876 0.000000 8 N 4.441570 6.435649 0.000000 9 N 9.183845 11.271773 7.633104 0.000000 10 C 1.321727 1.358182 5.736816 9.957023 0.000000 11 C 2.203814 1.321808 5.670645 11.346433 2.086681 12 C 2.433195 3.602927 3.376503 10.051514 3.472307 13 C 3.300470 4.419445 2.972269 10.015775 4.295618 14 C 4.609962 5.902242 2.478146 10.052635 5.731077 15 C 5.742540 6.941947 3.172656 10.365056 6.789777 16 C 4.708980 6.432062 1.304747 8.894475 5.982423 17 C 6.024097 8.037143 2.306654 7.760793 7.340252 18 C 5.238469 7.367699 1.378609 6.862937 6.544661 19 C 8.249261 10.395410 6.487260 1.163064 9.107410 20 C 5.628111 7.868424 2.462858 5.393499 6.850908 21 C 6.538052 8.792313 3.732575 4.832375 7.715851 22 C 7.264159 9.515890 4.877801 3.510128 8.333811 23 C 7.193534 9.404975 5.090139 2.592299 8.170800 24 C 6.373711 8.543772 4.252006 3.511433 7.354023 25 C 5.539892 7.737816 2.871013 4.834140 6.654074 26 C 4.033760 4.385130 4.429253 11.351386 4.667875 27 C 4.410499 4.499250 5.185513 11.517948 4.796491 28 C 5.498621 5.081122 6.535057 12.831771 5.648377 29 C 6.191079 5.538903 7.210539 13.923299 6.322357 30 C 5.929514 5.442146 6.691983 13.795936 6.224790 31 C 4.919703 4.885084 5.366957 12.576426 5.447211 32 H 2.100819 2.150900 6.355507 9.658653 1.081856 33 H 3.232641 2.148794 6.166628 12.291528 3.146614 34 H 3.247195 5.033966 1.916718 8.167364 4.388973 35 H 5.086244 6.135697 3.322264 10.948820 6.145619 36 H 6.893214 8.925605 3.350541 7.716919 8.192986 37 H 6.903099 9.111491 4.073286 5.635857 8.104756 38 H 8.093187 10.325043 5.836141 3.492077 9.130538 39 H 6.636649 8.693788 4.891987 3.494869 7.497357 40 H 5.132460 7.224722 2.524707 5.648324 6.224327 41 H 4.199322 4.564551 4.928017 10.709428 4.598694 42 H 7.139658 6.266662 8.283675 14.924775 7.149326 43 H 6.725916 6.112022 7.453352 14.709296 6.993324 44 H 3.260679 3.958120 4.089054 10.982965 4.117751 45 H 2.519286 4.186327 2.765972 9.227456 3.748316 46 H 5.644309 6.975027 2.990955 9.638839 6.676212 47 H 6.640194 7.930153 3.470091 10.544172 7.749320 48 H 6.089317 6.953958 4.179881 11.327727 6.994902 11 12 13 14 15 11 C 0.000000 12 C 2.524565 0.000000 13 C 3.388763 1.554224 0.000000 14 C 4.798775 2.544560 1.566221 0.000000 15 C 5.898191 3.919107 2.563772 1.534438 0.000000 16 C 5.452666 2.969490 2.522874 1.504267 2.481318 17 C 7.212942 4.789305 4.818572 3.915603 4.673139 18 C 6.675769 4.387635 4.271683 3.671104 4.347228 19 C 10.383868 8.973923 8.931723 8.921169 9.263586 20 C 7.392170 5.369035 5.284860 4.934025 5.478674 21 C 8.379510 6.411748 6.530168 6.146772 6.769549 22 C 9.260316 7.492318 7.597166 7.345128 7.885389 23 C 9.265062 7.684518 7.632053 7.544232 7.934379 24 C 8.381287 6.840530 6.600792 6.599560 6.872629 25 C 7.403699 5.641577 5.345195 5.237461 5.562327 26 C 3.317130 2.518118 1.524994 2.537912 2.998430 27 C 3.741877 3.586785 2.534301 3.622929 3.665010 28 C 4.408538 4.728596 3.809564 4.770507 4.656854 29 C 4.714797 5.088783 4.354173 5.125965 5.095358 30 C 4.378860 4.399515 3.851638 4.424461 4.636264 31 C 3.683396 3.113875 2.564738 3.127737 3.616363 32 H 3.131471 4.458967 5.220925 6.634595 7.640521 33 H 1.081069 2.860235 3.594271 4.874961 5.921370 34 H 4.394278 2.661275 1.923745 2.476278 3.072549 35 H 4.912052 2.737923 2.169051 1.093480 2.154571 36 H 8.130976 5.747375 5.877874 4.951785 5.672247 37 H 8.619806 6.563979 6.821777 6.313128 7.047506 38 H 10.096192 8.353192 8.558807 8.276123 8.864130 39 H 8.632718 7.298005 6.942253 7.075432 7.214479 40 H 6.856704 5.154879 4.629052 4.613513 4.790578 41 H 4.029722 3.826516 2.725395 3.862851 3.818091 42 H 5.547659 6.136989 5.438046 6.176698 6.058999 43 H 5.024643 5.080454 4.701003 5.099556 5.348803 44 H 2.722205 1.091211 2.189402 2.814671 4.226144 45 H 3.300998 1.091336 2.177555 2.731171 4.177299 46 H 6.082133 4.225620 2.786889 2.169895 1.092406 47 H 6.849156 4.711693 3.515118 2.171810 1.093040 48 H 5.881388 4.241643 2.830941 2.174930 1.092708 16 17 18 19 20 16 C 0.000000 17 C 2.433321 0.000000 18 C 2.229695 1.371871 0.000000 19 C 7.740755 6.611450 5.699880 0.000000 20 C 3.597256 2.535839 1.469538 4.230437 0.000000 21 C 4.722832 3.029003 2.502969 3.717952 1.403073 22 C 5.979350 4.406670 3.774514 2.452439 2.424829 23 C 6.327856 5.207201 4.270654 1.429236 2.801202 24 C 5.545033 4.944349 3.764555 2.452855 2.425106 25 C 4.161399 3.763888 2.486768 3.718974 1.402459 26 C 3.865337 6.248181 5.757879 10.295885 6.765828 27 C 4.872881 7.237980 6.553766 10.527722 7.370426 28 C 6.127709 8.531069 7.906742 11.862529 8.750319 29 C 6.579261 8.992340 8.555218 12.914391 9.549921 30 C 5.874879 8.222857 7.968385 12.735881 9.099138 31 C 4.533498 6.861071 6.616160 11.495569 7.771083 32 H 6.766654 7.938120 7.054425 8.902592 7.150104 33 H 5.732908 7.627689 7.224648 11.299221 8.088716 34 H 2.431061 4.181525 3.166408 7.104312 3.778835 35 H 2.119283 4.263773 4.332874 9.803784 5.702935 36 H 3.492116 1.080562 2.215685 6.607516 2.940389 37 H 4.829221 2.742004 2.729826 4.583341 2.163138 38 H 6.866915 5.070018 4.648529 2.674750 3.408171 39 H 6.187048 5.883378 4.634019 2.675892 3.408471 40 H 3.783199 4.034598 2.687246 4.593216 2.152228 41 H 4.889327 7.133892 6.273796 9.762182 6.903705 42 H 7.643480 10.059037 9.631592 13.931788 10.620129 43 H 6.520708 8.784629 8.671308 13.631086 9.876852 44 H 3.383726 5.143331 5.012083 9.889184 6.133639 45 H 2.554148 3.924899 3.538968 8.136065 4.485792 46 H 2.767144 4.797975 4.189083 8.574518 5.085193 47 H 2.690778 4.482559 4.395141 9.433945 5.581218 48 H 3.436310 5.707169 5.403770 10.242328 6.526815 21 22 23 24 25 21 C 0.000000 22 C 1.385203 0.000000 23 C 2.411816 1.402741 0.000000 24 C 2.790073 2.427806 1.401745 0.000000 25 C 2.415414 2.790016 2.411793 1.386223 0.000000 26 C 8.038718 9.080456 9.035662 7.927221 6.716365 27 C 8.702545 9.610731 9.366148 8.144268 7.059312 28 C 10.085840 10.994175 10.725082 9.481171 8.420623 29 C 10.849312 11.857324 11.714445 10.524963 9.383023 30 C 10.333165 11.441173 11.461185 10.366236 9.135291 31 C 8.979335 10.111185 10.192692 9.150215 7.887607 32 H 7.922828 8.373486 8.107632 7.346556 6.837444 33 H 9.103566 10.068849 10.130468 9.229312 8.171942 34 H 5.108973 6.003743 5.850933 4.734174 3.541314 35 H 6.804337 8.074434 8.403727 7.546528 6.171362 36 H 2.932344 4.252799 5.275535 5.288168 4.291232 37 H 1.085076 2.133078 3.389864 3.874911 3.403885 38 H 2.147335 1.084662 2.159171 3.410175 3.874649 39 H 3.874843 3.410468 2.158384 1.084778 2.148391 40 H 3.397309 3.874184 3.395171 2.143039 1.084191 41 H 8.253292 9.046860 8.671143 7.397517 6.413860 42 H 11.926516 12.923489 12.751657 11.541531 10.421492 43 H 11.064682 12.224889 12.327786 11.278516 10.014882 44 H 7.098109 8.256961 8.570621 7.793865 6.557325 45 H 5.426008 6.527683 6.827924 6.109293 4.918559 46 H 6.442097 7.429287 7.308237 6.150787 4.920439 47 H 6.779018 7.935143 8.090053 7.124719 5.812749 48 H 7.832579 8.935469 8.935623 7.822570 6.540389 26 27 28 29 30 26 C 0.000000 27 C 1.395911 0.000000 28 C 2.410304 1.386701 0.000000 29 C 2.829280 2.430473 1.386428 0.000000 30 C 2.445868 2.787276 2.383030 1.391386 0.000000 31 C 1.396728 2.380961 2.724299 2.396730 1.385629 32 H 5.638284 5.629421 6.454809 7.218824 7.226492 33 H 3.163241 3.683947 4.097670 4.094858 3.621592 34 H 3.196218 3.611383 4.996520 5.879397 5.636228 35 H 2.765114 4.043006 5.001113 5.058359 4.105299 36 H 7.302317 8.314190 9.602143 10.032832 9.218693 37 H 8.341808 9.146919 10.517388 11.167286 10.526689 38 H 10.058677 10.634544 12.020286 12.854101 12.391848 39 H 8.150250 8.182480 9.464979 10.601091 10.584239 40 H 5.897464 6.123890 7.462344 8.473563 8.317771 41 H 2.147496 1.082750 2.148322 3.405875 3.869937 42 H 3.913246 3.406977 2.148860 1.084163 2.164793 43 H 3.413056 3.871190 3.380956 2.164689 1.084449 44 H 2.742014 3.991975 4.931936 4.989359 4.054722 45 H 3.462761 4.491334 5.717432 6.141308 5.436165 46 H 3.324126 3.653949 4.733632 5.438516 5.221745 47 H 4.007964 4.727079 5.638553 5.959000 5.404780 48 H 2.666615 3.192122 3.927456 4.234302 3.845797 31 32 33 34 35 31 C 0.000000 32 H 6.485878 0.000000 33 H 3.118424 4.162490 0.000000 34 H 4.435592 5.020108 4.971537 0.000000 35 H 2.833864 7.123858 4.783824 3.479599 0.000000 36 H 7.858933 8.741191 8.550645 5.223978 5.207010 37 H 9.149365 8.377526 9.278943 5.637163 6.817711 38 H 11.045742 9.127343 10.908435 7.027144 8.943017 39 H 9.445598 7.402173 9.505401 5.022510 8.084622 40 H 7.129634 6.475855 7.585947 2.757317 5.630154 41 H 3.369531 5.288571 4.240781 3.171404 4.523046 42 H 3.390734 8.002090 4.862021 6.933425 6.065335 43 H 2.136356 8.015603 4.126203 6.557514 4.577490 44 H 2.809099 5.155181 2.682100 3.643057 2.561365 45 H 4.107630 4.597734 3.789301 2.556656 3.021120 46 H 4.247831 7.419807 6.259209 2.651605 3.062893 47 H 4.427762 8.597276 6.840040 3.881778 2.513498 48 H 3.064318 7.889436 5.745004 3.746692 2.475770 36 37 38 39 40 36 H 0.000000 37 H 2.312865 0.000000 38 H 4.712843 2.457188 0.000000 39 H 6.302139 4.959649 4.305822 0.000000 40 H 4.763130 4.300683 4.958828 2.472909 0.000000 41 H 8.210928 8.808440 10.092385 7.334071 5.433693 42 H 11.095617 12.250395 13.925610 11.576170 9.491738 43 H 9.731318 11.175116 13.144402 11.548651 9.238897 44 H 6.034506 7.109547 9.064477 8.308918 6.115121 45 H 4.830500 5.527230 7.346036 6.681084 4.607095 46 H 5.808964 6.878075 8.454569 6.377230 4.041249 47 H 5.372684 6.965344 8.864408 7.543123 5.155858 48 H 6.703278 8.112589 9.924791 8.087702 5.702733 41 42 43 44 45 41 H 0.000000 42 H 4.291289 0.000000 43 H 4.953930 2.522943 0.000000 44 H 4.477062 5.989584 4.533650 0.000000 45 H 4.567108 7.200579 6.087150 1.772236 0.000000 46 H 3.494829 6.393027 6.056471 4.767275 4.408127 47 H 4.896583 6.872471 5.984039 4.909722 4.823197 48 H 3.556777 5.130747 4.542091 4.415796 4.737552 46 47 48 46 H 0.000000 47 H 1.775401 0.000000 48 H 1.774650 1.771091 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2295882 0.0722157 0.0655256 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2351166172 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-53453.chk" B after Tr= -0.000008 -0.000004 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= 40649283. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 3505. Iteration 1 A*A^-1 deviation from orthogonality is 2.24D-15 for 2402 2222. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 3505. Iteration 1 A^-1*A deviation from orthogonality is 2.36D-15 for 2863 2403. Error on total polarization charges = 0.00935 SCF Done: E(RAPF) = -1794.20712089 A.U. after 3 cycles NFock= 3 Conv=0.66D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000065 0.000000281 -0.000000039 2 9 0.000000333 0.000000762 0.000000525 3 9 0.000000018 0.000000691 0.000000060 4 8 -0.000000022 -0.000000004 0.000000043 5 7 0.000000270 0.000000049 0.000000433 6 7 0.000000432 -0.000000367 0.000000350 7 7 0.000000558 -0.000000177 0.000000709 8 7 -0.000000194 -0.000000014 -0.000000150 9 7 -0.000000481 -0.000001641 -0.000000896 10 6 0.000000489 -0.000000377 0.000000541 11 6 0.000000541 -0.000000009 0.000000626 12 6 0.000000212 0.000000035 0.000000336 13 6 0.000000055 0.000000344 0.000000031 14 6 -0.000000022 0.000000494 0.000000006 15 6 -0.000000222 0.000000604 -0.000000221 16 6 -0.000000015 0.000000131 -0.000000094 17 6 -0.000000092 -0.000000110 -0.000000156 18 6 -0.000000136 -0.000000303 -0.000000226 19 6 -0.000000228 -0.000001500 -0.000000611 20 6 -0.000000208 -0.000000546 -0.000000341 21 6 -0.000000182 -0.000000740 -0.000000425 22 6 -0.000000269 -0.000001020 -0.000000481 23 6 -0.000000435 -0.000001072 -0.000000685 24 6 -0.000000363 -0.000000913 -0.000000702 25 6 -0.000000320 -0.000000631 -0.000000481 26 6 0.000000031 0.000000547 0.000000147 27 6 -0.000000030 0.000000540 0.000000133 28 6 0.000000037 0.000000678 0.000000302 29 6 0.000000163 0.000000983 0.000000275 30 6 0.000000184 0.000001011 0.000000447 31 6 0.000000206 0.000000698 0.000000537 32 1 0.000000479 -0.000000621 0.000000508 33 1 0.000000525 0.000000282 0.000000723 34 1 -0.000000081 -0.000000045 -0.000000113 35 1 0.000000022 0.000000617 0.000000115 36 1 -0.000000103 -0.000000193 -0.000000154 37 1 -0.000000112 -0.000000686 -0.000000275 38 1 -0.000000202 -0.000001205 -0.000000491 39 1 -0.000000423 -0.000000996 -0.000000703 40 1 -0.000000332 -0.000000477 -0.000000483 41 1 -0.000000077 0.000000344 -0.000000054 42 1 0.000000156 0.000001147 0.000000380 43 1 0.000000264 0.000001197 0.000000570 44 1 0.000000336 0.000000326 0.000000449 45 1 0.000000237 -0.000000049 0.000000305 46 1 -0.000000354 0.000000449 -0.000000346 47 1 -0.000000345 0.000000692 -0.000000287 48 1 -0.000000234 0.000000792 -0.000000139 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001641 RMS 0.000000497 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000299 RMS 0.000000048 Search for a local minimum. Step number 162 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 162 DE= 1.82D-12 DEPred=-5.08D-12 R=-3.58D-01 Trust test=-3.58D-01 RLast= 4.20D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 0 0 -1 0 -1 ITU= -1 0 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 -1 -1 0 -1 0 ITU= 0 -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 ITU= -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 ITU= -1 0 0 -1 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 -1 0 0 0 Eigenvalues --- 0.00222 0.00286 0.00302 0.00402 0.00504 Eigenvalues --- 0.00813 0.00948 0.01268 0.01473 0.01637 Eigenvalues --- 0.01795 0.01929 0.02049 0.02068 0.02079 Eigenvalues --- 0.02129 0.02143 0.02154 0.02175 0.02186 Eigenvalues --- 0.02195 0.02202 0.02213 0.02229 0.02234 Eigenvalues --- 0.02255 0.02268 0.02290 0.02305 0.02413 Eigenvalues --- 0.02476 0.02502 0.03123 0.04586 0.04694 Eigenvalues --- 0.04884 0.05088 0.05497 0.05563 0.05582 Eigenvalues --- 0.05801 0.06104 0.06284 0.06627 0.07318 Eigenvalues --- 0.07400 0.08459 0.08638 0.09900 0.12600 Eigenvalues --- 0.15078 0.15507 0.15784 0.15944 0.15959 Eigenvalues --- 0.15994 0.16001 0.16002 0.16011 0.16021 Eigenvalues --- 0.16026 0.16121 0.16191 0.16967 0.18637 Eigenvalues --- 0.19119 0.19349 0.20690 0.21998 0.22062 Eigenvalues --- 0.22355 0.22818 0.23015 0.23409 0.23760 Eigenvalues --- 0.23982 0.24477 0.24678 0.24852 0.24981 Eigenvalues --- 0.25087 0.25173 0.25808 0.26404 0.26583 Eigenvalues --- 0.27226 0.28521 0.29405 0.30088 0.31096 Eigenvalues --- 0.32188 0.33623 0.34445 0.34502 0.34532 Eigenvalues --- 0.34671 0.34741 0.34816 0.34997 0.35354 Eigenvalues --- 0.35415 0.35439 0.35466 0.35496 0.35577 Eigenvalues --- 0.35686 0.35982 0.36126 0.36543 0.37110 Eigenvalues --- 0.39627 0.40892 0.41299 0.42137 0.42340 Eigenvalues --- 0.42872 0.44216 0.45320 0.45568 0.46570 Eigenvalues --- 0.46785 0.46879 0.47225 0.47366 0.47549 Eigenvalues --- 0.47935 0.48504 0.49181 0.51298 0.51475 Eigenvalues --- 0.52637 0.53756 0.54057 0.56218 0.59269 Eigenvalues --- 0.65091 0.67583 1.26679 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 162 161 160 159 158 157 156 155 154 153 RFO step: Lambda=-3.50997502D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.21648122D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002077 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28399 0.00000 0.00000 0.00000 0.00000 3.28399 R2 3.24078 0.00000 0.00000 0.00000 0.00000 3.24078 R3 2.56040 -0.00000 0.00000 -0.00000 -0.00000 2.56040 R4 2.54003 0.00000 0.00000 0.00000 0.00000 2.54003 R5 2.65202 0.00000 0.00000 0.00000 0.00000 2.65202 R6 1.84701 -0.00000 0.00000 0.00000 0.00000 1.84701 R7 2.55187 0.00000 0.00000 0.00000 0.00000 2.55187 R8 2.54375 -0.00000 0.00000 -0.00000 -0.00000 2.54375 R9 2.73198 0.00000 0.00000 0.00000 0.00000 2.73198 R10 2.49770 -0.00000 0.00000 -0.00000 -0.00000 2.49770 R11 2.56659 -0.00000 0.00000 0.00000 0.00000 2.56659 R12 2.49785 0.00000 0.00000 0.00000 0.00000 2.49785 R13 2.46561 -0.00000 0.00000 -0.00000 -0.00000 2.46561 R14 2.60519 0.00000 0.00000 -0.00000 -0.00000 2.60519 R15 2.19787 -0.00000 0.00000 -0.00000 -0.00000 2.19787 R16 2.04441 -0.00000 0.00000 -0.00000 -0.00000 2.04441 R17 2.04293 0.00000 0.00000 0.00000 0.00000 2.04293 R18 2.93706 -0.00000 0.00000 -0.00000 -0.00000 2.93706 R19 2.06209 0.00000 0.00000 0.00000 0.00000 2.06209 R20 2.06233 0.00000 0.00000 0.00000 0.00000 2.06233 R21 2.95973 -0.00000 0.00000 -0.00000 -0.00000 2.95973 R22 2.88182 -0.00000 0.00000 -0.00000 -0.00000 2.88182 R23 2.89967 -0.00000 0.00000 -0.00000 -0.00000 2.89967 R24 2.84265 0.00000 0.00000 -0.00000 -0.00000 2.84265 R25 2.06638 0.00000 0.00000 0.00000 0.00000 2.06638 R26 2.06435 -0.00000 0.00000 -0.00000 -0.00000 2.06435 R27 2.06555 0.00000 0.00000 0.00000 0.00000 2.06555 R28 2.06492 -0.00000 0.00000 -0.00000 -0.00000 2.06492 R29 2.59246 -0.00000 0.00000 -0.00000 -0.00000 2.59246 R30 2.04197 0.00000 0.00000 0.00000 0.00000 2.04197 R31 2.77702 0.00000 0.00000 0.00000 0.00000 2.77702 R32 2.70086 0.00000 0.00000 0.00000 0.00000 2.70086 R33 2.65142 -0.00000 0.00000 -0.00000 -0.00000 2.65142 R34 2.65026 -0.00000 0.00000 0.00000 0.00000 2.65026 R35 2.61765 0.00000 0.00000 0.00000 0.00000 2.61765 R36 2.05050 0.00000 0.00000 0.00000 0.00000 2.05050 R37 2.65080 0.00000 0.00000 -0.00000 -0.00000 2.65080 R38 2.04971 0.00000 0.00000 0.00000 0.00000 2.04971 R39 2.64891 0.00000 0.00000 0.00000 0.00000 2.64891 R40 2.61958 0.00000 0.00000 -0.00000 -0.00000 2.61958 R41 2.04993 0.00000 0.00000 0.00000 0.00000 2.04993 R42 2.04882 -0.00000 0.00000 0.00000 0.00000 2.04882 R43 2.63789 -0.00000 0.00000 -0.00000 -0.00000 2.63789 R44 2.63943 -0.00000 0.00000 -0.00000 -0.00000 2.63943 R45 2.62049 -0.00000 0.00000 -0.00000 -0.00000 2.62049 R46 2.04610 -0.00000 0.00000 -0.00000 -0.00000 2.04610 R47 2.61997 0.00000 0.00000 0.00000 0.00000 2.61997 R48 2.62934 0.00000 0.00000 0.00000 0.00000 2.62934 R49 2.04877 0.00000 0.00000 0.00000 0.00000 2.04877 R50 2.61846 0.00000 0.00000 0.00000 0.00000 2.61846 R51 2.04931 0.00000 0.00000 0.00000 0.00000 2.04931 A1 1.56409 0.00000 0.00000 -0.00000 -0.00000 1.56409 A2 1.85758 -0.00000 0.00000 0.00000 0.00000 1.85758 A3 1.91338 -0.00000 0.00000 -0.00000 -0.00000 1.91338 A4 2.11061 0.00000 0.00000 0.00000 0.00000 2.11061 A5 2.25878 0.00000 0.00000 0.00000 0.00000 2.25878 A6 1.78733 0.00000 0.00000 0.00000 0.00000 1.78734 A7 1.78476 0.00000 0.00000 -0.00000 -0.00000 1.78476 A8 1.96107 0.00000 0.00000 0.00000 0.00000 1.96107 A9 2.01072 -0.00000 0.00000 -0.00000 -0.00000 2.01072 A10 2.12132 0.00000 0.00000 0.00000 0.00000 2.12132 A11 2.15113 0.00000 0.00000 -0.00000 -0.00000 2.15113 A12 1.92858 0.00000 0.00000 0.00000 0.00000 1.92858 A13 2.14607 -0.00000 0.00000 -0.00000 -0.00000 2.14607 A14 2.20848 -0.00000 0.00000 -0.00000 -0.00000 2.20848 A15 1.96939 0.00000 0.00000 0.00000 0.00000 1.96939 A16 1.89858 -0.00000 0.00000 -0.00000 -0.00000 1.89858 A17 1.85784 -0.00000 0.00000 0.00000 0.00000 1.85784 A18 1.92835 -0.00000 0.00000 -0.00000 -0.00000 1.92835 A19 1.91199 -0.00000 0.00000 0.00000 0.00000 1.91199 A20 1.89515 0.00000 0.00000 0.00000 0.00000 1.89515 A21 1.91794 0.00000 0.00000 0.00000 0.00000 1.91794 A22 1.92584 0.00000 0.00000 -0.00000 -0.00000 1.92584 A23 1.87164 0.00000 0.00000 0.00000 0.00000 1.87165 A24 1.90699 -0.00000 0.00000 -0.00000 -0.00000 1.90699 A25 1.91502 -0.00000 0.00000 -0.00000 -0.00000 1.91502 A26 1.92623 -0.00000 0.00000 -0.00000 -0.00000 1.92623 A27 1.94689 0.00000 0.00000 0.00000 0.00000 1.94689 A28 1.92833 -0.00000 0.00000 -0.00000 -0.00000 1.92833 A29 1.88421 -0.00000 0.00000 0.00000 0.00000 1.88421 A30 1.91082 0.00000 0.00000 0.00000 0.00000 1.91082 A31 1.90224 -0.00000 0.00000 -0.00000 -0.00000 1.90224 A32 1.89015 0.00000 0.00000 0.00000 0.00000 1.89015 A33 1.92431 0.00000 0.00000 0.00000 0.00000 1.92431 A34 1.92629 -0.00000 0.00000 -0.00000 -0.00000 1.92629 A35 1.93096 -0.00000 0.00000 -0.00000 -0.00000 1.93095 A36 1.89643 -0.00000 0.00000 0.00000 0.00000 1.89643 A37 1.89567 0.00000 0.00000 0.00000 0.00000 1.89567 A38 1.88930 0.00000 0.00000 0.00000 0.00000 1.88930 A39 1.98177 -0.00000 0.00000 0.00000 0.00000 1.98177 A40 2.14274 -0.00000 0.00000 -0.00000 -0.00000 2.14274 A41 2.15838 0.00000 0.00000 0.00000 0.00000 2.15838 A42 1.92822 0.00000 0.00000 -0.00000 -0.00000 1.92822 A43 2.10590 0.00000 0.00000 0.00000 0.00000 2.10590 A44 2.24879 -0.00000 0.00000 -0.00000 -0.00000 2.24879 A45 1.98955 -0.00000 0.00000 0.00000 0.00000 1.98955 A46 2.08860 0.00000 0.00000 0.00000 0.00000 2.08860 A47 2.20493 -0.00000 0.00000 -0.00000 -0.00000 2.20493 A48 2.11548 -0.00000 0.00000 -0.00000 -0.00000 2.11548 A49 2.09345 -0.00000 0.00000 -0.00000 -0.00000 2.09345 A50 2.07426 0.00000 0.00000 0.00000 0.00000 2.07426 A51 2.10897 0.00000 0.00000 -0.00000 -0.00000 2.10897 A52 2.09847 -0.00000 0.00000 -0.00000 -0.00000 2.09847 A53 2.07560 -0.00000 0.00000 0.00000 0.00000 2.07560 A54 2.09063 -0.00000 0.00000 -0.00000 -0.00000 2.09063 A55 2.09951 0.00000 0.00000 0.00000 0.00000 2.09951 A56 2.09301 -0.00000 0.00000 -0.00000 -0.00000 2.09301 A57 2.09417 0.00000 0.00000 -0.00000 -0.00000 2.09417 A58 2.09597 0.00000 0.00000 -0.00000 -0.00000 2.09597 A59 2.09304 -0.00000 0.00000 0.00000 0.00000 2.09304 A60 2.09057 -0.00000 0.00000 -0.00000 -0.00000 2.09057 A61 2.09303 -0.00000 0.00000 -0.00000 -0.00000 2.09303 A62 2.09958 0.00000 0.00000 0.00000 0.00000 2.09958 A63 2.10886 0.00000 0.00000 -0.00000 -0.00000 2.10886 A64 2.08274 -0.00000 0.00000 -0.00000 -0.00000 2.08274 A65 2.09156 -0.00000 0.00000 0.00000 0.00000 2.09156 A66 2.09976 0.00000 0.00000 0.00000 0.00000 2.09976 A67 2.14152 -0.00000 0.00000 -0.00000 -0.00000 2.14152 A68 2.04182 0.00000 0.00000 0.00000 0.00000 2.04182 A69 2.09510 -0.00000 0.00000 -0.00000 -0.00000 2.09510 A70 2.08655 0.00000 0.00000 0.00000 0.00000 2.08655 A71 2.10154 -0.00000 0.00000 -0.00000 -0.00000 2.10154 A72 2.07013 0.00000 0.00000 0.00000 0.00000 2.07013 A73 2.07623 -0.00000 0.00000 -0.00000 -0.00000 2.07623 A74 2.13682 0.00000 0.00000 0.00000 0.00000 2.13682 A75 2.06226 -0.00000 0.00000 -0.00000 -0.00000 2.06226 A76 2.10090 0.00000 0.00000 0.00000 0.00000 2.10090 A77 2.12003 0.00000 0.00000 0.00000 0.00000 2.12003 A78 2.08259 -0.00000 0.00000 -0.00000 -0.00000 2.08259 A79 2.11945 0.00000 0.00000 0.00000 0.00000 2.11945 A80 2.08114 0.00000 0.00000 -0.00000 -0.00000 2.08114 A81 2.08334 -0.00000 0.00000 -0.00000 -0.00000 2.08334 A82 2.05206 0.00000 0.00000 0.00000 0.00000 2.05206 A83 2.14778 0.00000 0.00000 0.00000 0.00000 2.14778 A84 3.14103 -0.00000 0.00000 0.00000 0.00000 3.14103 A85 3.14245 0.00000 0.00000 0.00000 0.00000 3.14245 D1 0.00082 0.00000 0.00000 -0.00000 -0.00000 0.00082 D2 3.11686 0.00000 0.00000 0.00000 0.00000 3.11687 D3 0.00676 -0.00000 0.00000 -0.00000 -0.00000 0.00676 D4 -3.11186 -0.00000 0.00000 0.00000 0.00000 -3.11186 D5 1.27052 -0.00000 0.00000 0.00000 0.00000 1.27053 D6 -0.83348 0.00000 0.00000 0.00000 0.00000 -0.83348 D7 -2.93207 -0.00000 0.00000 0.00000 0.00000 -2.93207 D8 0.00186 0.00000 0.00000 0.00000 0.00000 0.00187 D9 3.11518 0.00000 0.00000 0.00000 0.00000 3.11518 D10 -0.00285 -0.00000 0.00000 -0.00000 -0.00000 -0.00285 D11 -3.13384 0.00000 0.00000 -0.00000 -0.00000 -3.13384 D12 -3.11304 -0.00000 0.00000 -0.00000 -0.00000 -3.11304 D13 0.03915 -0.00000 0.00000 -0.00000 -0.00000 0.03915 D14 -1.56341 -0.00000 0.00000 0.00000 0.00000 -1.56341 D15 2.57340 -0.00000 0.00000 0.00000 0.00000 2.57340 D16 0.53431 0.00000 0.00000 0.00000 0.00000 0.53431 D17 1.54370 -0.00000 0.00000 0.00000 0.00000 1.54370 D18 -0.60267 -0.00000 0.00000 0.00000 0.00000 -0.60267 D19 -2.64176 0.00000 0.00000 0.00000 0.00000 -2.64176 D20 -0.00034 -0.00000 0.00000 -0.00000 -0.00000 -0.00034 D21 3.13368 -0.00000 0.00000 -0.00000 -0.00000 3.13367 D22 -0.00129 0.00000 0.00000 0.00000 0.00000 -0.00129 D23 -3.13516 0.00000 0.00000 0.00000 0.00000 -3.13516 D24 0.00243 0.00000 0.00000 0.00000 0.00000 0.00243 D25 3.13295 -0.00000 0.00000 -0.00000 -0.00000 3.13295 D26 -0.00822 -0.00000 0.00000 0.00000 0.00000 -0.00822 D27 -3.12400 -0.00000 0.00000 -0.00000 -0.00000 -3.12400 D28 0.01375 -0.00000 0.00000 -0.00000 -0.00000 0.01375 D29 3.14111 -0.00000 0.00000 -0.00000 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D103 0.00008 -0.00000 0.00000 -0.00000 -0.00000 0.00008 D104 3.14111 -0.00000 0.00000 -0.00000 -0.00000 3.14111 D105 -0.01083 0.00000 0.00000 0.00000 0.00000 -0.01083 D106 3.12856 -0.00000 0.00000 0.00000 0.00000 3.12856 D107 -3.13886 0.00000 0.00000 0.00000 0.00000 -3.13885 D108 0.00054 0.00000 0.00000 0.00000 0.00000 0.00054 D109 3.14109 -0.00000 0.00000 -0.00000 -0.00000 3.14109 D110 -0.00063 -0.00000 0.00000 0.00000 0.00000 -0.00063 D111 0.00006 -0.00000 0.00000 -0.00000 -0.00000 0.00006 D112 3.14153 0.00000 0.00000 -0.00000 -0.00000 3.14153 D113 -3.14116 0.00000 0.00000 0.00000 0.00000 -3.14116 D114 0.00016 0.00000 0.00000 0.00000 0.00000 0.00016 D115 0.00055 0.00000 0.00000 0.00000 0.00000 0.00055 D116 -3.14131 -0.00000 0.00000 0.00000 0.00000 -3.14131 D117 0.00006 -0.00000 0.00000 -0.00000 -0.00000 0.00006 D118 -3.14080 -0.00000 0.00000 -0.00000 -0.00000 -3.14080 D119 -3.14126 0.00000 0.00000 -0.00000 -0.00000 -3.14126 D120 0.00106 0.00000 0.00000 -0.00000 -0.00000 0.00106 D121 3.13882 -0.00000 0.00000 -0.00000 -0.00000 3.13882 D122 -0.00061 -0.00000 0.00000 -0.00000 -0.00000 -0.00061 D123 -0.00349 -0.00000 0.00000 -0.00000 -0.00000 -0.00349 D124 3.14026 -0.00000 0.00000 -0.00000 -0.00000 3.14026 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000134 0.000006 NO RMS Displacement 0.000021 0.000004 NO Predicted change in Energy=-9.117127D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965002 7.977808 6.696178 2 9 0 -2.000556 10.814029 2.790446 3 9 0 2.384594 9.355882 -0.047432 4 8 0 1.084289 8.430111 4.473325 5 7 0 1.112229 11.209734 5.093616 6 7 0 2.117104 10.937282 5.953591 7 7 0 2.694591 12.634681 4.573029 8 7 0 -0.488042 7.380427 6.491697 9 7 0 3.764719 4.202455 11.976111 10 6 0 3.038846 11.816508 5.601008 11 6 0 1.474413 12.219252 4.280182 12 6 0 -0.110571 10.438701 5.111381 13 6 0 -0.053997 9.196426 4.179092 14 6 0 -1.351649 8.342114 4.377330 15 6 0 -1.365899 7.116375 3.454367 16 6 0 -1.473548 7.894169 5.808170 17 6 0 -2.183207 7.277924 8.052647 18 6 0 -0.863212 7.031637 7.771602 19 6 0 2.980864 4.684895 11.265097 20 6 0 0.124513 6.436284 8.682369 21 6 0 -0.109830 6.366587 10.063976 22 6 0 0.820472 5.791123 10.913782 23 6 0 2.016710 5.277015 10.391875 24 6 0 2.266416 5.348562 9.014406 25 6 0 1.326435 5.923410 8.173218 26 6 0 0.067775 9.647530 2.727444 27 6 0 1.184459 9.289986 1.969984 28 6 0 1.297014 9.716451 0.655298 29 6 0 0.330565 10.498859 0.042113 30 6 0 -0.788113 10.862852 0.785096 31 6 0 -0.898400 10.436316 2.098820 32 1 0 3.991805 11.872401 6.110084 33 1 0 0.826374 12.616678 3.511540 34 1 0 0.907649 7.989448 5.327674 35 1 0 -2.211410 8.975224 4.141364 36 1 0 -2.733399 7.070028 8.959114 37 1 0 -1.019812 6.781001 10.485382 38 1 0 0.631588 5.744555 11.980856 39 1 0 3.191744 4.951475 8.610881 40 1 0 1.515242 5.972314 7.106714 41 1 0 1.959311 8.679506 2.416376 42 1 0 0.452551 10.813419 -0.988217 43 1 0 -1.576572 11.472905 0.358251 44 1 0 -0.940314 11.089423 4.830614 45 1 0 -0.256503 10.114576 6.143205 46 1 0 -0.483917 6.497374 3.634078 47 1 0 -2.259244 6.513437 3.636406 48 1 0 -1.368436 7.423865 2.405819 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.922300 0.000000 3 F 8.717427 5.423033 0.000000 4 O 4.641380 4.246341 4.794277 0.000000 5 N 5.444020 3.892378 5.611244 2.848131 0.000000 6 N 5.927707 5.193823 6.211655 3.089304 1.350393 7 N 7.630544 5.341983 5.674089 4.503490 2.192111 8 N 2.556170 5.270349 7.410444 2.765482 4.379394 9 N 9.349873 12.701486 13.154016 9.019400 10.173809 10 C 7.209799 5.856603 6.195773 4.069354 2.082660 11 C 6.598127 4.033531 5.268355 3.814064 1.346097 12 C 4.088440 3.016563 5.831956 2.422652 1.445700 13 C 4.036669 2.886879 4.882178 1.403391 2.499969 14 C 2.848277 3.008262 5.879265 2.439416 3.847987 15 C 3.715983 3.810017 5.598588 2.961013 5.058048 16 C 1.737811 4.232018 7.163096 2.934549 4.264950 17 C 1.714949 6.342567 9.528589 4.981527 5.922406 18 C 2.543481 6.357040 8.779958 4.077637 5.341393 19 C 8.189726 11.584495 12.253447 7.984473 9.173467 20 C 3.983259 7.641683 9.478473 4.755268 6.053145 21 C 4.700011 8.732630 10.835064 6.077782 7.046558 22 C 6.074503 9.958733 11.631947 6.965152 7.957437 23 C 6.765346 10.226371 11.213903 6.770573 8.005422 24 C 6.297209 9.317514 9.909062 5.613804 7.145494 25 C 4.981829 7.997578 8.971101 4.475645 6.121687 26 C 5.266550 2.375434 3.626658 2.358709 3.021611 27 C 6.424698 3.624939 2.348326 2.648798 3.667114 28 C 7.594727 4.078909 1.344125 4.034507 4.686438 29 C 7.841750 3.617567 2.352329 4.948076 5.160816 30 C 6.928435 2.343892 3.609727 4.798661 4.721755 31 C 5.608101 1.354903 4.068389 3.687029 3.689120 32 H 7.994280 6.931705 6.843318 4.793953 3.124786 33 H 6.784951 3.429440 5.072191 4.303358 2.136391 34 H 4.107354 4.782618 5.739362 0.977393 3.235256 35 H 2.844260 2.291427 6.230101 3.356930 4.116600 36 H 2.449201 7.253073 10.608339 6.045401 6.846028 37 H 4.424272 8.742952 11.364866 6.579638 7.295918 38 H 6.771314 10.820877 12.680474 7.986249 8.805298 39 H 7.122520 9.757406 9.747650 5.801866 7.474045 40 H 4.925762 7.377887 7.961540 3.627841 5.625438 41 H 6.561855 4.514052 2.590116 2.249200 3.779843 42 H 8.875262 4.505112 2.596590 5.992303 6.130329 43 H 7.369719 2.555279 4.509679 5.768241 5.451843 44 H 4.154737 2.315651 6.152683 3.361341 2.072819 45 H 3.493926 3.843429 6.773109 2.724637 2.043144 46 H 4.209978 4.652464 5.472929 2.626609 5.185005 47 H 3.464776 4.390633 6.573842 3.943765 5.962004 48 H 4.611188 3.469975 4.882250 3.361989 5.264101 6 7 8 9 10 6 N 0.000000 7 N 2.262875 0.000000 8 N 4.441571 6.435652 0.000000 9 N 9.183859 11.271788 7.633104 0.000000 10 C 1.321727 1.358182 5.736817 9.957038 0.000000 11 C 2.203814 1.321808 5.670648 11.346446 2.086681 12 C 2.433195 3.602928 3.376506 10.051524 3.472307 13 C 3.300470 4.419447 2.972270 10.015779 4.295620 14 C 4.609961 5.902244 2.478146 10.052635 5.731077 15 C 5.742539 6.941951 3.172653 10.365051 6.789779 16 C 4.708977 6.432061 1.304746 8.894475 5.982421 17 C 6.024086 8.037132 2.306655 7.760792 7.340239 18 C 5.238464 7.367695 1.378609 6.862937 6.544656 19 C 8.249273 10.395422 6.487260 1.163064 9.107423 20 C 5.628111 7.868424 2.462858 5.393499 6.850907 21 C 6.538023 8.792285 3.732572 4.832375 7.715820 22 C 7.264137 9.515868 4.877799 3.510128 8.333787 23 C 7.193543 9.404984 5.090138 2.592300 8.170809 24 C 6.373749 8.543810 4.252008 3.511433 7.354064 25 C 5.539929 7.737852 2.871017 4.834140 6.654112 26 C 4.033761 4.385136 4.429253 11.351390 4.667879 27 C 4.410503 4.499258 5.185515 11.517955 4.796499 28 C 5.498625 5.081132 6.535058 12.831778 5.648386 29 C 6.191083 5.538913 7.210539 13.923305 6.322365 30 C 5.929516 5.442154 6.691982 13.795940 6.224796 31 C 4.919704 4.885089 5.366956 12.576429 5.447215 32 H 2.100819 2.150900 6.355508 9.658670 1.081856 33 H 3.232641 2.148794 6.166632 12.291540 3.146614 34 H 3.247195 5.033968 1.916718 8.167367 4.388975 35 H 5.086243 6.135699 3.322265 10.948822 6.145620 36 H 6.893199 8.925591 3.350540 7.716915 8.192970 37 H 6.903046 9.111436 4.073280 5.635858 8.104698 38 H 8.093151 10.325004 5.836138 3.492077 9.130496 39 H 6.636710 8.693852 4.891990 3.494868 7.497425 40 H 5.132527 7.224787 2.524713 5.648324 6.224397 41 H 4.199326 4.564558 4.928021 10.709436 4.598702 42 H 7.139662 6.266674 8.283675 14.924781 7.149336 43 H 6.725917 6.112030 7.453351 14.709300 6.993329 44 H 3.260679 3.958119 4.089059 10.982977 4.117751 45 H 2.519287 4.186327 2.765977 9.227469 3.748316 46 H 5.644309 6.975032 2.990951 9.638831 6.676216 47 H 6.640193 7.930155 3.470089 10.544166 7.749321 48 H 6.089316 6.953962 4.179879 11.327720 6.994904 11 12 13 14 15 11 C 0.000000 12 C 2.524565 0.000000 13 C 3.388765 1.554223 0.000000 14 C 4.798776 2.544559 1.566221 0.000000 15 C 5.898194 3.919106 2.563772 1.534438 0.000000 16 C 5.452665 2.969488 2.522874 1.504266 2.481318 17 C 7.212932 4.789298 4.818570 3.915603 4.673143 18 C 6.675766 4.387633 4.271682 3.671104 4.347228 19 C 10.383880 8.973933 8.931727 8.921169 9.263581 20 C 7.392171 5.369037 5.284861 4.934025 5.478672 21 C 8.379486 6.411732 6.530158 6.146769 6.769551 22 C 9.260298 7.492307 7.597159 7.345125 7.885390 23 C 9.265070 7.684526 7.632056 7.544231 7.934374 24 C 8.381320 6.840555 6.600806 6.599563 6.872620 25 C 7.403732 5.641603 5.345210 5.237464 5.562317 26 C 3.317134 2.518117 1.524993 2.537911 2.998430 27 C 3.741882 3.586785 2.534302 3.622929 3.665011 28 C 4.408544 4.728595 3.809564 4.770506 4.656854 29 C 4.714803 5.088782 4.354173 5.125963 5.095358 30 C 4.378866 4.399512 3.851637 4.424459 4.636263 31 C 3.683400 3.113872 2.564737 3.127734 3.616362 32 H 3.131471 4.458968 5.220927 6.634595 7.640524 33 H 1.081070 2.860235 3.594273 4.874964 5.921373 34 H 4.394280 2.661277 1.923746 2.476278 3.072548 35 H 4.912054 2.737922 2.169051 1.093480 2.154570 36 H 8.130965 5.747367 5.877871 4.951786 5.672251 37 H 8.619759 6.563945 6.821757 6.313121 7.047511 38 H 10.096159 8.353172 8.558794 8.276119 8.864132 39 H 8.632772 7.298043 6.942276 7.075437 7.214467 40 H 6.856762 5.154923 4.629080 4.613519 4.790562 41 H 4.029727 3.826517 2.725396 3.862852 3.818092 42 H 5.547666 6.136988 5.438046 6.176697 6.058998 43 H 5.024647 5.080451 4.701002 5.099553 5.348801 44 H 2.722203 1.091212 2.189401 2.814671 4.226144 45 H 3.300997 1.091336 2.177555 2.731169 4.177298 46 H 6.082137 4.225621 2.786890 2.169896 1.092406 47 H 6.849157 4.711692 3.515118 2.171809 1.093040 48 H 5.881391 4.241642 2.830940 2.174930 1.092708 16 17 18 19 20 16 C 0.000000 17 C 2.433321 0.000000 18 C 2.229695 1.371871 0.000000 19 C 7.740755 6.611449 5.699879 0.000000 20 C 3.597256 2.535838 1.469538 4.230436 0.000000 21 C 4.722830 3.029005 2.502969 3.717952 1.403073 22 C 5.979348 4.406671 3.774514 2.452440 2.424829 23 C 6.327855 5.207199 4.270653 1.429236 2.801201 24 C 5.545034 4.944346 3.764555 2.452855 2.425106 25 C 4.161400 3.763885 2.486768 3.718974 1.402459 26 C 3.865336 6.248179 5.757878 10.295889 6.765829 27 C 4.872882 7.237980 6.553767 10.527728 7.370428 28 C 6.127708 8.531068 7.906743 11.862535 8.750321 29 C 6.579259 8.992338 8.555217 12.914396 9.549922 30 C 5.874876 8.222852 7.968382 12.735884 9.099138 31 C 4.533495 6.861066 6.616157 11.495571 7.771082 32 H 6.766651 7.938107 7.054419 8.902606 7.150103 33 H 5.732908 7.627682 7.224646 11.299232 8.088717 34 H 2.431060 4.181523 3.166407 7.104314 3.778836 35 H 2.119283 4.263773 4.332874 9.803785 5.702936 36 H 3.492117 1.080562 2.215685 6.607513 2.940388 37 H 4.829217 2.742010 2.729825 4.583342 2.163138 38 H 6.866913 5.070021 4.648529 2.674750 3.408171 39 H 6.187050 5.883374 4.634019 2.675892 3.408471 40 H 3.783202 4.034592 2.687245 4.593217 2.152228 41 H 4.889330 7.133894 6.273799 9.762190 6.903709 42 H 7.643478 10.059035 9.631591 13.931794 10.620130 43 H 6.520704 8.784623 8.671304 13.631089 9.876851 44 H 3.383726 5.143327 5.012084 9.889196 6.133643 45 H 2.554145 3.924889 3.538967 8.136077 4.485795 46 H 2.767143 4.797978 4.189081 8.574510 5.085189 47 H 2.690779 4.482566 4.395142 9.433939 5.581217 48 H 3.436310 5.707173 5.403769 10.242323 6.526813 21 22 23 24 25 21 C 0.000000 22 C 1.385203 0.000000 23 C 2.411816 1.402741 0.000000 24 C 2.790074 2.427806 1.401745 0.000000 25 C 2.415414 2.790016 2.411793 1.386223 0.000000 26 C 8.038708 9.080448 9.035665 7.927234 6.716378 27 C 8.702537 9.610726 9.366153 8.144283 7.059327 28 C 10.085832 10.994170 10.725086 9.481186 8.420638 29 C 10.849303 11.857317 11.714449 10.524977 9.383036 30 C 10.333155 11.441165 11.461187 10.366248 9.135302 31 C 8.979323 10.111176 10.192694 9.150226 7.887618 32 H 7.922794 8.373458 8.107641 7.346600 6.837486 33 H 9.103545 10.068834 10.130476 9.229343 8.171972 34 H 5.108963 6.003735 5.850935 4.734187 3.541330 35 H 6.804334 8.074432 8.403728 7.546532 6.171366 36 H 2.932348 4.252802 5.275532 5.288161 4.291225 37 H 1.085076 2.133079 3.389864 3.874912 3.403885 38 H 2.147336 1.084662 2.159171 3.410175 3.874649 39 H 3.874844 3.410468 2.158384 1.084778 2.148391 40 H 3.397309 3.874184 3.395172 2.143039 1.084191 41 H 8.253286 9.046857 8.671149 7.397534 6.413878 42 H 11.926507 12.923483 12.751661 11.541545 10.421505 43 H 11.064670 12.224880 12.327787 11.278527 10.014892 44 H 7.098096 8.256954 8.570630 7.793890 6.557350 45 H 5.425991 6.527673 6.827934 6.109322 4.918589 46 H 6.442098 7.429287 7.308230 6.150775 4.920426 47 H 6.779026 7.935148 8.090048 7.124704 5.812734 48 H 7.832579 8.935468 8.935618 7.822561 6.540381 26 27 28 29 30 26 C 0.000000 27 C 1.395910 0.000000 28 C 2.410304 1.386701 0.000000 29 C 2.829280 2.430473 1.386428 0.000000 30 C 2.445868 2.787276 2.383030 1.391386 0.000000 31 C 1.396727 2.380960 2.724299 2.396730 1.385629 32 H 5.638289 5.629430 6.454820 7.218834 7.226499 33 H 3.163245 3.683951 4.097674 4.094863 3.621598 34 H 3.196219 3.611385 4.996522 5.879398 5.636228 35 H 2.765112 4.043005 5.001110 5.058355 4.105295 36 H 7.302314 8.314190 9.602142 10.032830 9.218689 37 H 8.341788 9.146902 10.517371 11.167267 10.526668 38 H 10.058664 10.634533 12.020275 12.854089 12.391834 39 H 8.150272 8.182505 9.465004 10.601113 10.584259 40 H 5.897489 6.123917 7.462369 8.473586 8.317792 41 H 2.147497 1.082750 2.148322 3.405875 3.869937 42 H 3.913246 3.406977 2.148860 1.084163 2.164793 43 H 3.413056 3.871190 3.380956 2.164690 1.084449 44 H 2.742011 3.991971 4.931931 4.989353 4.054715 45 H 3.462761 4.491335 5.717433 6.141307 5.436162 46 H 3.324129 3.653953 4.733636 5.438519 5.221747 47 H 4.007963 4.727079 5.638553 5.958997 5.404777 48 H 2.666614 3.192120 3.927454 4.234300 3.845796 31 32 33 34 35 31 C 0.000000 32 H 6.485882 0.000000 33 H 3.118429 4.162490 0.000000 34 H 4.435591 5.020110 4.971539 0.000000 35 H 2.833861 7.123859 4.783826 3.479599 0.000000 36 H 7.858928 8.741174 8.550636 5.223975 5.207011 37 H 9.149344 8.377463 9.278901 5.637145 6.817704 38 H 11.045728 9.127295 10.908406 7.027132 8.943014 39 H 9.445618 7.402250 9.505450 5.022531 8.084628 40 H 7.129655 6.475929 7.585999 2.757351 5.630161 41 H 3.369531 5.288580 4.240784 3.171408 4.523046 42 H 3.390734 8.002102 4.862026 6.933427 6.065332 43 H 2.136356 8.015609 4.126209 6.557514 4.577485 44 H 2.809092 5.155181 2.682098 3.643059 2.561365 45 H 4.107627 4.597734 3.789300 2.556660 3.021118 46 H 4.247833 7.419811 6.259214 2.651604 3.062893 47 H 4.427759 8.597277 6.840042 3.881778 2.513497 48 H 3.064318 7.889438 5.745008 3.746689 2.475770 36 37 38 39 40 36 H 0.000000 37 H 2.312880 0.000000 38 H 4.712848 2.457190 0.000000 39 H 6.302131 4.959649 4.305822 0.000000 40 H 4.763120 4.300682 4.958828 2.472910 0.000000 41 H 8.210930 8.808425 10.092376 7.334098 5.433724 42 H 11.095614 12.250377 13.925598 11.576193 9.491761 43 H 9.731311 11.175094 13.144387 11.548670 9.238916 44 H 6.034501 7.109517 9.064461 8.308955 6.115161 45 H 4.830490 5.527193 7.346016 6.681126 4.607143 46 H 5.808967 6.878080 8.454571 6.377213 4.041228 47 H 5.372693 6.965360 8.864419 7.543102 5.155831 48 H 6.703283 8.112592 9.924793 8.087691 5.702720 41 42 43 44 45 41 H 0.000000 42 H 4.291289 0.000000 43 H 4.953930 2.522943 0.000000 44 H 4.477060 5.989578 4.533642 0.000000 45 H 4.567112 7.200578 6.087145 1.772236 0.000000 46 H 3.494834 6.393031 6.056472 4.767275 4.408127 47 H 4.896584 6.872469 5.984035 4.909721 4.823195 48 H 3.556775 5.130746 4.542090 4.415794 4.737550 46 47 48 46 H 0.000000 47 H 1.775401 0.000000 48 H 1.774650 1.771091 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2295883 0.0722156 0.0655257 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2349369933 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-53453.chk" B after Tr= 0.000013 0.000007 -0.000010 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40649283. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 585. Iteration 1 A*A^-1 deviation from orthogonality is 3.17D-15 for 1362 733. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 594. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2125 320. Error on total polarization charges = 0.00935 SCF Done: E(RAPF) = -1794.20712089 A.U. after 4 cycles NFock= 4 Conv=0.23D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000042 0.000000204 0.000000053 2 9 0.000000187 0.000000855 0.000000410 3 9 -0.000000070 0.000000699 0.000000142 4 8 -0.000000078 0.000000172 -0.000000108 5 7 0.000000447 -0.000000133 0.000000498 6 7 0.000000269 -0.000000326 0.000000494 7 7 0.000000533 -0.000000199 0.000000629 8 7 0.000000042 -0.000000176 -0.000000149 9 7 -0.000000380 -0.000001683 -0.000000808 10 6 0.000000450 -0.000000427 0.000000446 11 6 0.000000463 0.000000141 0.000000598 12 6 0.000000367 0.000000249 0.000000330 13 6 0.000000110 0.000000160 0.000000255 14 6 -0.000000067 0.000000327 -0.000000001 15 6 -0.000000318 0.000000624 -0.000000201 16 6 -0.000000362 0.000000311 -0.000000074 17 6 -0.000000077 -0.000000089 -0.000000225 18 6 -0.000000172 -0.000000218 -0.000000152 19 6 -0.000000547 -0.000001329 -0.000000897 20 6 -0.000000222 -0.000000519 -0.000000478 21 6 -0.000000168 -0.000000795 -0.000000348 22 6 -0.000000264 -0.000001042 -0.000000493 23 6 -0.000000241 -0.000001164 -0.000000595 24 6 -0.000000347 -0.000000914 -0.000000563 25 6 -0.000000320 -0.000000593 -0.000000476 26 6 0.000000165 0.000000499 0.000000234 27 6 0.000000073 0.000000458 0.000000098 28 6 0.000000037 0.000000790 0.000000032 29 6 0.000000142 0.000000938 0.000000442 30 6 0.000000213 0.000000985 0.000000484 31 6 0.000000117 0.000000876 0.000000176 32 1 0.000000500 -0.000000661 0.000000509 33 1 0.000000545 0.000000278 0.000000750 34 1 -0.000000089 -0.000000070 -0.000000116 35 1 0.000000064 0.000000595 0.000000184 36 1 -0.000000152 -0.000000182 -0.000000210 37 1 -0.000000113 -0.000000733 -0.000000270 38 1 -0.000000236 -0.000001210 -0.000000522 39 1 -0.000000429 -0.000000951 -0.000000720 40 1 -0.000000292 -0.000000468 -0.000000483 41 1 -0.000000050 0.000000286 0.000000038 42 1 0.000000157 0.000001134 0.000000431 43 1 0.000000308 0.000001174 0.000000579 44 1 0.000000361 0.000000253 0.000000576 45 1 0.000000248 -0.000000027 0.000000303 46 1 -0.000000296 0.000000433 -0.000000329 47 1 -0.000000311 0.000000689 -0.000000305 48 1 -0.000000239 0.000000778 -0.000000169 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001683 RMS 0.000000499 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000320 RMS 0.000000051 Search for a local minimum. Step number 163 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 163 DE= -5.96D-11 DEPred=-9.12D-12 R= 6.53D+00 Trust test= 6.53D+00 RLast= 6.11D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 0 0 -1 0 ITU= -1 -1 0 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 -1 -1 0 -1 ITU= 0 0 -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 ITU= -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= -1 -1 0 0 -1 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 -1 0 0 Eigenvalues --- 0.00222 0.00286 0.00302 0.00402 0.00504 Eigenvalues --- 0.00813 0.00948 0.01268 0.01473 0.01637 Eigenvalues --- 0.01795 0.01929 0.02049 0.02068 0.02079 Eigenvalues --- 0.02129 0.02143 0.02154 0.02175 0.02186 Eigenvalues --- 0.02195 0.02202 0.02213 0.02229 0.02234 Eigenvalues --- 0.02255 0.02268 0.02290 0.02305 0.02413 Eigenvalues --- 0.02476 0.02502 0.03123 0.04586 0.04694 Eigenvalues --- 0.04884 0.05088 0.05497 0.05563 0.05582 Eigenvalues --- 0.05801 0.06104 0.06284 0.06627 0.07318 Eigenvalues --- 0.07400 0.08459 0.08638 0.09900 0.12600 Eigenvalues --- 0.15078 0.15507 0.15784 0.15944 0.15959 Eigenvalues --- 0.15994 0.16001 0.16002 0.16011 0.16021 Eigenvalues --- 0.16026 0.16121 0.16191 0.16967 0.18637 Eigenvalues --- 0.19119 0.19349 0.20690 0.21998 0.22062 Eigenvalues --- 0.22355 0.22818 0.23015 0.23409 0.23760 Eigenvalues --- 0.23982 0.24477 0.24678 0.24852 0.24981 Eigenvalues --- 0.25087 0.25173 0.25808 0.26404 0.26583 Eigenvalues --- 0.27226 0.28521 0.29405 0.30088 0.31096 Eigenvalues --- 0.32188 0.33623 0.34445 0.34502 0.34532 Eigenvalues --- 0.34671 0.34741 0.34816 0.34997 0.35354 Eigenvalues --- 0.35415 0.35439 0.35466 0.35496 0.35577 Eigenvalues --- 0.35686 0.35982 0.36126 0.36543 0.37110 Eigenvalues --- 0.39627 0.40892 0.41299 0.42137 0.42340 Eigenvalues --- 0.42872 0.44216 0.45320 0.45568 0.46570 Eigenvalues --- 0.46785 0.46879 0.47225 0.47366 0.47549 Eigenvalues --- 0.47935 0.48504 0.49181 0.51298 0.51475 Eigenvalues --- 0.52637 0.53756 0.54057 0.56218 0.59269 Eigenvalues --- 0.65091 0.67583 1.26679 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 163 162 161 160 159 158 157 156 155 154 RFO step: Lambda=-3.08430187D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.21648126D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001691 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28399 -0.00000 0.00000 -0.00000 -0.00000 3.28399 R2 3.24078 -0.00000 0.00000 -0.00000 -0.00000 3.24078 R3 2.56040 0.00000 0.00000 0.00000 0.00000 2.56040 R4 2.54003 -0.00000 0.00000 -0.00000 -0.00000 2.54003 R5 2.65202 -0.00000 0.00000 -0.00000 -0.00000 2.65202 R6 1.84701 0.00000 0.00000 -0.00000 -0.00000 1.84701 R7 2.55187 -0.00000 0.00000 -0.00000 -0.00000 2.55187 R8 2.54375 0.00000 0.00000 0.00000 0.00000 2.54375 R9 2.73198 -0.00000 0.00000 -0.00000 -0.00000 2.73198 R10 2.49770 0.00000 0.00000 0.00000 0.00000 2.49770 R11 2.56659 0.00000 0.00000 -0.00000 -0.00000 2.56659 R12 2.49785 -0.00000 0.00000 -0.00000 -0.00000 2.49785 R13 2.46561 0.00000 0.00000 0.00000 0.00000 2.46561 R14 2.60519 -0.00000 0.00000 0.00000 0.00000 2.60519 R15 2.19787 0.00000 0.00000 0.00000 0.00000 2.19787 R16 2.04441 0.00000 0.00000 0.00000 0.00000 2.04441 R17 2.04293 -0.00000 0.00000 -0.00000 -0.00000 2.04293 R18 2.93706 0.00000 0.00000 0.00000 0.00000 2.93706 R19 2.06209 -0.00000 0.00000 -0.00000 -0.00000 2.06209 R20 2.06233 -0.00000 0.00000 0.00000 0.00000 2.06233 R21 2.95973 0.00000 0.00000 0.00000 0.00000 2.95973 R22 2.88182 0.00000 0.00000 0.00000 0.00000 2.88182 R23 2.89967 0.00000 0.00000 0.00000 0.00000 2.89967 R24 2.84265 -0.00000 0.00000 0.00000 0.00000 2.84265 R25 2.06638 -0.00000 0.00000 -0.00000 -0.00000 2.06638 R26 2.06435 0.00000 0.00000 0.00000 0.00000 2.06435 R27 2.06555 -0.00000 0.00000 -0.00000 -0.00000 2.06555 R28 2.06492 0.00000 0.00000 0.00000 0.00000 2.06492 R29 2.59246 -0.00000 0.00000 0.00000 0.00000 2.59246 R30 2.04197 -0.00000 0.00000 -0.00000 -0.00000 2.04197 R31 2.77702 -0.00000 0.00000 -0.00000 -0.00000 2.77702 R32 2.70086 -0.00000 0.00000 -0.00000 -0.00000 2.70086 R33 2.65142 0.00000 0.00000 0.00000 0.00000 2.65142 R34 2.65026 -0.00000 0.00000 -0.00000 -0.00000 2.65026 R35 2.61765 -0.00000 0.00000 -0.00000 -0.00000 2.61765 R36 2.05050 -0.00000 0.00000 -0.00000 -0.00000 2.05050 R37 2.65080 -0.00000 0.00000 0.00000 0.00000 2.65080 R38 2.04971 -0.00000 0.00000 -0.00000 -0.00000 2.04971 R39 2.64891 -0.00000 0.00000 -0.00000 -0.00000 2.64891 R40 2.61958 -0.00000 0.00000 0.00000 0.00000 2.61958 R41 2.04993 -0.00000 0.00000 -0.00000 -0.00000 2.04993 R42 2.04882 -0.00000 0.00000 -0.00000 -0.00000 2.04882 R43 2.63789 0.00000 0.00000 0.00000 0.00000 2.63789 R44 2.63943 0.00000 0.00000 0.00000 0.00000 2.63943 R45 2.62049 0.00000 0.00000 0.00000 0.00000 2.62049 R46 2.04610 0.00000 0.00000 0.00000 0.00000 2.04610 R47 2.61997 -0.00000 0.00000 -0.00000 -0.00000 2.61997 R48 2.62934 -0.00000 0.00000 -0.00000 -0.00000 2.62934 R49 2.04877 -0.00000 0.00000 -0.00000 -0.00000 2.04877 R50 2.61846 -0.00000 0.00000 -0.00000 -0.00000 2.61846 R51 2.04931 -0.00000 0.00000 -0.00000 -0.00000 2.04931 A1 1.56409 0.00000 0.00000 0.00000 0.00000 1.56409 A2 1.85758 -0.00000 0.00000 -0.00000 -0.00000 1.85758 A3 1.91338 0.00000 0.00000 0.00000 0.00000 1.91338 A4 2.11061 -0.00000 0.00000 -0.00000 -0.00000 2.11061 A5 2.25878 -0.00000 0.00000 -0.00000 -0.00000 2.25878 A6 1.78734 -0.00000 0.00000 -0.00000 -0.00000 1.78733 A7 1.78476 -0.00000 0.00000 0.00000 0.00000 1.78476 A8 1.96107 -0.00000 0.00000 -0.00000 -0.00000 1.96107 A9 2.01072 0.00000 0.00000 0.00000 0.00000 2.01072 A10 2.12132 -0.00000 0.00000 -0.00000 -0.00000 2.12132 A11 2.15113 0.00000 0.00000 0.00000 0.00000 2.15113 A12 1.92858 -0.00000 0.00000 -0.00000 -0.00000 1.92858 A13 2.14607 0.00000 0.00000 0.00000 0.00000 2.14607 A14 2.20848 0.00000 0.00000 0.00000 0.00000 2.20848 A15 1.96939 -0.00000 0.00000 -0.00000 -0.00000 1.96939 A16 1.89858 0.00000 0.00000 0.00000 0.00000 1.89858 A17 1.85784 0.00000 0.00000 -0.00000 -0.00000 1.85784 A18 1.92835 0.00000 0.00000 0.00000 0.00000 1.92835 A19 1.91199 0.00000 0.00000 -0.00000 -0.00000 1.91199 A20 1.89515 -0.00000 0.00000 -0.00000 -0.00000 1.89515 A21 1.91794 -0.00000 0.00000 -0.00000 -0.00000 1.91794 A22 1.92584 -0.00000 0.00000 0.00000 0.00000 1.92584 A23 1.87165 -0.00000 0.00000 -0.00000 -0.00000 1.87164 A24 1.90699 0.00000 0.00000 0.00000 0.00000 1.90699 A25 1.91502 0.00000 0.00000 0.00000 0.00000 1.91502 A26 1.92623 0.00000 0.00000 0.00000 0.00000 1.92623 A27 1.94689 -0.00000 0.00000 -0.00000 -0.00000 1.94689 A28 1.92833 0.00000 0.00000 0.00000 0.00000 1.92833 A29 1.88421 0.00000 0.00000 -0.00000 -0.00000 1.88421 A30 1.91082 0.00000 0.00000 -0.00000 -0.00000 1.91082 A31 1.90224 0.00000 0.00000 0.00000 0.00000 1.90224 A32 1.89015 -0.00000 0.00000 -0.00000 -0.00000 1.89015 A33 1.92431 -0.00000 0.00000 -0.00000 -0.00000 1.92431 A34 1.92629 0.00000 0.00000 0.00000 0.00000 1.92629 A35 1.93095 0.00000 0.00000 0.00000 0.00000 1.93096 A36 1.89643 -0.00000 0.00000 -0.00000 -0.00000 1.89643 A37 1.89567 0.00000 0.00000 -0.00000 -0.00000 1.89567 A38 1.88930 -0.00000 0.00000 -0.00000 -0.00000 1.88930 A39 1.98177 0.00000 0.00000 0.00000 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0.00000 0.00000 0.00106 D121 3.13882 0.00000 0.00000 0.00000 0.00000 3.13882 D122 -0.00061 0.00000 0.00000 0.00000 0.00000 -0.00061 D123 -0.00349 0.00000 0.00000 0.00000 0.00000 -0.00349 D124 3.14026 0.00000 0.00000 0.00000 0.00000 3.14026 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000109 0.000006 NO RMS Displacement 0.000017 0.000004 NO Predicted change in Energy=-6.669147D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965006 7.977805 6.696179 2 9 0 -2.000555 10.814036 2.790445 3 9 0 2.384592 9.355874 -0.047431 4 8 0 1.084285 8.430107 4.473323 5 7 0 1.112235 11.209730 5.093614 6 7 0 2.117112 10.937276 5.953586 7 7 0 2.694600 12.634669 4.573018 8 7 0 -0.488045 7.380430 6.491699 9 7 0 3.764725 4.202469 11.976112 10 6 0 3.038856 11.816497 5.600997 11 6 0 1.474419 12.219245 4.280177 12 6 0 -0.110567 10.438700 5.111384 13 6 0 -0.053999 9.196426 4.179093 14 6 0 -1.351653 8.342117 4.377332 15 6 0 -1.365908 7.116379 3.454369 16 6 0 -1.473552 7.894171 5.808172 17 6 0 -2.183211 7.277919 8.052647 18 6 0 -0.863215 7.031636 7.771603 19 6 0 2.980869 4.684906 11.265097 20 6 0 0.124510 6.436284 8.682369 21 6 0 -0.109844 6.366559 10.063973 22 6 0 0.820459 5.791099 10.913779 23 6 0 2.016713 5.277022 10.391876 24 6 0 2.266430 5.348595 9.014411 25 6 0 1.326447 5.923440 8.173222 26 6 0 0.067773 9.647529 2.727445 27 6 0 1.184456 9.289982 1.969985 28 6 0 1.297012 9.716447 0.655299 29 6 0 0.330567 10.498859 0.042114 30 6 0 -0.788110 10.862855 0.785097 31 6 0 -0.898399 10.436320 2.098821 32 1 0 3.991817 11.872386 6.110068 33 1 0 0.826379 12.616673 3.511537 34 1 0 0.907645 7.989445 5.327673 35 1 0 -2.211412 8.975230 4.141368 36 1 0 -2.733405 7.070021 8.959113 37 1 0 -1.019838 6.780948 10.485377 38 1 0 0.631565 5.744509 11.980850 39 1 0 3.191769 4.951532 8.610888 40 1 0 1.515265 5.972364 7.106721 41 1 0 1.959306 8.679499 2.416378 42 1 0 0.452555 10.813418 -0.988216 43 1 0 -1.576567 11.472911 0.358251 44 1 0 -0.940310 11.089425 4.830622 45 1 0 -0.256495 10.114575 6.143208 46 1 0 -0.483926 6.497377 3.634077 47 1 0 -2.259253 6.513442 3.636410 48 1 0 -1.368448 7.423869 2.405821 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.922309 0.000000 3 F 8.717428 5.423033 0.000000 4 O 4.641382 4.246343 4.794274 0.000000 5 N 5.444029 3.892380 5.611241 2.848130 0.000000 6 N 5.927717 5.193826 6.211649 3.089304 1.350393 7 N 7.630553 5.341981 5.674078 4.503487 2.192111 8 N 2.556170 5.270352 7.410441 2.765481 4.379392 9 N 9.349873 12.701485 13.154008 9.019397 10.173799 10 C 7.209809 5.856603 6.195762 4.069353 2.082660 11 C 6.598134 4.033529 5.268349 3.814063 1.346097 12 C 4.088447 3.016569 5.831955 2.422651 1.445700 13 C 4.036672 2.886882 4.882178 1.403391 2.499969 14 C 2.848277 3.008266 5.879265 2.439416 3.847988 15 C 3.715979 3.810018 5.598588 2.961013 5.058047 16 C 1.737810 4.232022 7.163095 2.934549 4.264952 17 C 1.714949 6.342574 9.528588 4.981529 5.922413 18 C 2.543481 6.357045 8.779956 4.077638 5.341395 19 C 8.189727 11.584496 12.253440 7.984470 9.173458 20 C 3.983259 7.641687 9.478469 4.755267 6.053144 21 C 4.700010 8.732642 10.835068 6.077791 7.046577 22 C 6.074502 9.958743 11.631949 6.965159 7.957450 23 C 6.765347 10.226373 11.213897 6.770571 8.005416 24 C 6.297211 9.317508 9.909047 5.613792 7.145468 25 C 4.981831 7.997572 8.971088 4.475631 6.121661 26 C 5.266553 2.375434 3.626658 2.358708 3.021610 27 C 6.424699 3.624940 2.348326 2.648796 3.667112 28 C 7.594729 4.078909 1.344125 4.034505 4.686435 29 C 7.841753 3.617567 2.352329 4.948075 5.160814 30 C 6.928440 2.343892 3.609727 4.798660 4.721753 31 C 5.608107 1.354903 4.068389 3.687030 3.689119 32 H 7.994291 6.931705 6.843304 4.793951 3.124786 33 H 6.784957 3.429436 5.072188 4.303356 2.136391 34 H 4.107356 4.782621 5.739359 0.977393 3.235255 35 H 2.844261 2.291431 6.230103 3.356930 4.116600 36 H 2.449199 7.253080 10.608338 6.045403 6.846036 37 H 4.424270 8.742973 11.364877 6.579655 7.295955 38 H 6.771313 10.820891 12.680481 7.986260 8.805322 39 H 7.122522 9.757393 9.747627 5.801846 7.474003 40 H 4.925766 7.377873 7.961517 3.627813 5.625392 41 H 6.561854 4.514052 2.590116 2.249196 3.779841 42 H 8.875266 4.505112 2.596590 5.992301 6.130326 43 H 7.369726 2.555279 4.509679 5.768241 5.451842 44 H 4.154741 2.315659 6.152688 3.361341 2.072819 45 H 3.493937 3.843437 6.773107 2.724635 2.043143 46 H 4.209975 4.652464 5.472925 2.626608 5.185003 47 H 3.464770 4.390636 6.573842 3.943764 5.962005 48 H 4.611184 3.469975 4.882252 3.361991 5.264101 6 7 8 9 10 6 N 0.000000 7 N 2.262876 0.000000 8 N 4.441571 6.435651 0.000000 9 N 9.183848 11.271777 7.633103 0.000000 10 C 1.321727 1.358182 5.736817 9.957027 0.000000 11 C 2.203814 1.321808 5.670646 11.346436 2.086681 12 C 2.433194 3.602927 3.376503 10.051515 3.472307 13 C 3.300470 4.419445 2.972269 10.015775 4.295618 14 C 4.609962 5.902242 2.478146 10.052634 5.731077 15 C 5.742540 6.941948 3.172655 10.365055 6.789777 16 C 4.708980 6.432062 1.304747 8.894475 5.982423 17 C 6.024095 8.037141 2.306654 7.760793 7.340249 18 C 5.238469 7.367699 1.378609 6.862937 6.544661 19 C 8.249264 10.395413 6.487260 1.163064 9.107414 20 C 5.628112 7.868425 2.462858 5.393499 6.850909 21 C 6.538047 8.792309 3.732574 4.832375 7.715846 22 C 7.264155 9.515887 4.877801 3.510128 8.333808 23 C 7.193536 9.404978 5.090139 2.592299 8.170803 24 C 6.373719 8.543780 4.252006 3.511433 7.354032 25 C 5.539899 7.737823 2.871014 4.834140 6.654082 26 C 4.033760 4.385130 4.429253 11.351386 4.667875 27 C 4.410499 4.499250 5.185513 11.517949 4.796491 28 C 5.498620 5.081121 6.535057 12.831771 5.648376 29 C 6.191079 5.538902 7.210539 13.923299 6.322356 30 C 5.929514 5.442145 6.691983 13.795936 6.224789 31 C 4.919703 4.885084 5.366957 12.576426 5.447211 32 H 2.100819 2.150900 6.355508 9.658658 1.081856 33 H 3.232641 2.148794 6.166629 12.291530 3.146614 34 H 3.247196 5.033967 1.916718 8.167364 4.388974 35 H 5.086244 6.135697 3.322264 10.948821 6.145619 36 H 6.893211 8.925602 3.350540 7.716918 8.192983 37 H 6.903090 9.111482 4.073285 5.635858 8.104747 38 H 8.093181 10.325037 5.836141 3.492077 9.130531 39 H 6.636661 8.693800 4.891987 3.494868 7.497370 40 H 5.132474 7.224735 2.524708 5.648324 6.224341 41 H 4.199321 4.564551 4.928017 10.709428 4.598694 42 H 7.139657 6.266662 8.283675 14.924775 7.149325 43 H 6.725915 6.112022 7.453353 14.709296 6.993323 44 H 3.260679 3.958120 4.089054 10.982966 4.117751 45 H 2.519286 4.186327 2.765973 9.227457 3.748316 46 H 5.644309 6.975027 2.990954 9.638837 6.676212 47 H 6.640194 7.930153 3.470090 10.544170 7.749320 48 H 6.089317 6.953959 4.179881 11.327725 6.994902 11 12 13 14 15 11 C 0.000000 12 C 2.524565 0.000000 13 C 3.388763 1.554224 0.000000 14 C 4.798775 2.544560 1.566221 0.000000 15 C 5.898191 3.919107 2.563772 1.534438 0.000000 16 C 5.452666 2.969490 2.522874 1.504267 2.481318 17 C 7.212939 4.789302 4.818571 3.915603 4.673140 18 C 6.675768 4.387634 4.271682 3.671104 4.347228 19 C 10.383871 8.973924 8.931724 8.921169 9.263585 20 C 7.392171 5.369034 5.284859 4.934025 5.478673 21 C 8.379506 6.411745 6.530166 6.146772 6.769549 22 C 9.260313 7.492316 7.597165 7.345127 7.885389 23 C 9.265064 7.684519 7.632053 7.544231 7.934378 24 C 8.381294 6.840534 6.600794 6.599560 6.872627 25 C 7.403706 5.641581 5.345197 5.237461 5.562325 26 C 3.317130 2.518118 1.524994 2.537912 2.998430 27 C 3.741878 3.586785 2.534301 3.622929 3.665010 28 C 4.408538 4.728596 3.809564 4.770507 4.656854 29 C 4.714797 5.088783 4.354173 5.125965 5.095359 30 C 4.378860 4.399515 3.851638 4.424461 4.636265 31 C 3.683396 3.113876 2.564738 3.127737 3.616363 32 H 3.131471 4.458967 5.220925 6.634595 7.640522 33 H 1.081069 2.860235 3.594271 4.874961 5.921370 34 H 4.394279 2.661275 1.923745 2.476278 3.072549 35 H 4.912052 2.737923 2.169051 1.093480 2.154571 36 H 8.130973 5.747372 5.877873 4.951785 5.672248 37 H 8.619797 6.563972 6.821774 6.313126 7.047507 38 H 10.096186 8.353188 8.558804 8.276122 8.864130 39 H 8.632728 7.298011 6.942257 7.075433 7.214476 40 H 6.856715 5.154887 4.629057 4.613514 4.790575 41 H 4.029723 3.826516 2.725395 3.862851 3.818091 42 H 5.547659 6.136989 5.438046 6.176698 6.058999 43 H 5.024642 5.080454 4.701003 5.099556 5.348803 44 H 2.722205 1.091211 2.189402 2.814671 4.226144 45 H 3.300998 1.091336 2.177555 2.731171 4.177299 46 H 6.082133 4.225620 2.786888 2.169895 1.092406 47 H 6.849156 4.711693 3.515118 2.171810 1.093040 48 H 5.881389 4.241644 2.830941 2.174930 1.092708 16 17 18 19 20 16 C 0.000000 17 C 2.433321 0.000000 18 C 2.229695 1.371871 0.000000 19 C 7.740755 6.611450 5.699879 0.000000 20 C 3.597256 2.535839 1.469538 4.230437 0.000000 21 C 4.722832 3.029003 2.502969 3.717952 1.403073 22 C 5.979349 4.406670 3.774514 2.452439 2.424829 23 C 6.327856 5.207201 4.270654 1.429236 2.801201 24 C 5.545033 4.944349 3.764555 2.452855 2.425106 25 C 4.161399 3.763888 2.486768 3.718974 1.402459 26 C 3.865337 6.248180 5.757879 10.295886 6.765828 27 C 4.872881 7.237980 6.553766 10.527722 7.370426 28 C 6.127709 8.531068 7.906742 11.862529 8.750319 29 C 6.579261 8.992340 8.555218 12.914391 9.549921 30 C 5.874879 8.222856 7.968385 12.735881 9.099138 31 C 4.533498 6.861070 6.616159 11.495569 7.771083 32 H 6.766654 7.938118 7.054425 8.902596 7.150105 33 H 5.732908 7.627686 7.224647 11.299223 8.088716 34 H 2.431061 4.181524 3.166408 7.104312 3.778835 35 H 2.119283 4.263773 4.332874 9.803784 5.702935 36 H 3.492116 1.080562 2.215685 6.607516 2.940389 37 H 4.829221 2.742005 2.729825 4.583341 2.163138 38 H 6.866914 5.070018 4.648529 2.674751 3.408171 39 H 6.187048 5.883377 4.634019 2.675892 3.408471 40 H 3.783200 4.034597 2.687246 4.593216 2.152228 41 H 4.889328 7.133891 6.273796 9.762183 6.903705 42 H 7.643480 10.059037 9.631592 13.931788 10.620129 43 H 6.520708 8.784629 8.671308 13.631087 9.876852 44 H 3.383725 5.143328 5.012082 9.889185 6.133638 45 H 2.554147 3.924896 3.538968 8.136066 4.485791 46 H 2.767144 4.797976 4.189082 8.574516 5.085192 47 H 2.690779 4.482561 4.395141 9.433943 5.581217 48 H 3.436310 5.707170 5.403770 10.242327 6.526815 21 22 23 24 25 21 C 0.000000 22 C 1.385203 0.000000 23 C 2.411816 1.402741 0.000000 24 C 2.790074 2.427806 1.401745 0.000000 25 C 2.415414 2.790016 2.411793 1.386223 0.000000 26 C 8.038716 9.080454 9.035662 7.927223 6.716367 27 C 8.702543 9.610729 9.366148 8.144270 7.059314 28 C 10.085838 10.994174 10.725082 9.481173 8.420626 29 C 10.849310 11.857322 11.714445 10.524965 9.383025 30 C 10.333163 11.441171 11.461185 10.366238 9.135293 31 C 8.979333 10.111183 10.192693 9.150217 7.887609 32 H 7.922823 8.373482 8.107635 7.346565 6.837453 33 H 9.103562 10.068846 10.130470 9.229318 8.171948 34 H 5.108971 6.003741 5.850933 4.734176 3.541317 35 H 6.804337 8.074434 8.403727 7.546529 6.171363 36 H 2.932345 4.252800 5.275535 5.288167 4.291231 37 H 1.085076 2.133078 3.389864 3.874911 3.403885 38 H 2.147336 1.084662 2.159171 3.410175 3.874649 39 H 3.874843 3.410468 2.158384 1.084778 2.148391 40 H 3.397309 3.874184 3.395171 2.143039 1.084191 41 H 8.253290 9.046859 8.671143 7.397519 6.413863 42 H 11.926514 12.923487 12.751657 11.541533 10.421494 43 H 11.064680 12.224888 12.327786 11.278518 10.014883 44 H 7.098105 8.256958 8.570621 7.793869 6.557329 45 H 5.426004 6.527681 6.827925 6.109297 4.918564 46 H 6.442097 7.429287 7.308235 6.150784 4.920436 47 H 6.779019 7.935143 8.090051 7.124715 5.812746 48 H 7.832579 8.935469 8.935622 7.822568 6.540387 26 27 28 29 30 26 C 0.000000 27 C 1.395911 0.000000 28 C 2.410304 1.386701 0.000000 29 C 2.829280 2.430473 1.386428 0.000000 30 C 2.445868 2.787276 2.383030 1.391386 0.000000 31 C 1.396728 2.380961 2.724299 2.396730 1.385629 32 H 5.638284 5.629421 6.454808 7.218823 7.226491 33 H 3.163241 3.683948 4.097670 4.094858 3.621592 34 H 3.196218 3.611383 4.996520 5.879397 5.636228 35 H 2.765113 4.043006 5.001112 5.058358 4.105299 36 H 7.302316 8.314190 9.602143 10.032832 9.218693 37 H 8.341804 9.146916 10.517385 11.167283 10.526686 38 H 10.058674 10.634542 12.020283 12.854099 12.391845 39 H 8.150254 8.182484 9.464983 10.601094 10.584242 40 H 5.897468 6.123894 7.462348 8.473567 8.317775 41 H 2.147496 1.082750 2.148322 3.405875 3.869937 42 H 3.913246 3.406977 2.148860 1.084163 2.164793 43 H 3.413056 3.871190 3.380956 2.164689 1.084449 44 H 2.742014 3.991975 4.931936 4.989359 4.054722 45 H 3.462761 4.491334 5.717432 6.141308 5.436166 46 H 3.324127 3.653949 4.733632 5.438516 5.221745 47 H 4.007964 4.727079 5.638554 5.959000 5.404780 48 H 2.666615 3.192122 3.927456 4.234302 3.845798 31 32 33 34 35 31 C 0.000000 32 H 6.485878 0.000000 33 H 3.118424 4.162490 0.000000 34 H 4.435592 5.020109 4.971538 0.000000 35 H 2.833864 7.123858 4.783823 3.479599 0.000000 36 H 7.858932 8.741189 8.550642 5.223977 5.207010 37 H 9.149362 8.377516 9.278936 5.637160 6.817710 38 H 11.045740 9.127335 10.908430 7.027142 8.943017 39 H 9.445601 7.402189 9.505410 5.022513 8.084623 40 H 7.129638 6.475870 7.585957 2.757323 5.630155 41 H 3.369531 5.288571 4.240782 3.171404 4.523045 42 H 3.390734 8.002089 4.862021 6.933425 6.065335 43 H 2.136356 8.015602 4.126203 6.557514 4.577490 44 H 2.809099 5.155181 2.682100 3.643058 2.561365 45 H 4.107631 4.597734 3.789301 2.556657 3.021121 46 H 4.247832 7.419808 6.259209 2.651604 3.062893 47 H 4.427762 8.597276 6.840040 3.881778 2.513498 48 H 3.064319 7.889436 5.745005 3.746691 2.475770 36 37 38 39 40 36 H 0.000000 37 H 2.312868 0.000000 38 H 4.712844 2.457189 0.000000 39 H 6.302138 4.959649 4.305822 0.000000 40 H 4.763129 4.300683 4.958828 2.472909 0.000000 41 H 8.210928 8.808437 10.092383 7.334075 5.433698 42 H 11.095616 12.250392 13.925608 11.576174 9.491742 43 H 9.731317 11.175113 13.144399 11.548654 9.238901 44 H 6.034503 7.109540 9.064473 8.308924 6.115128 45 H 4.830497 5.527223 7.346032 6.681091 4.607103 46 H 5.808965 6.878076 8.454569 6.377226 4.041245 47 H 5.372686 6.965347 8.864410 7.543118 5.155852 48 H 6.703279 8.112590 9.924791 8.087700 5.702731 41 42 43 44 45 41 H 0.000000 42 H 4.291289 0.000000 43 H 4.953930 2.522943 0.000000 44 H 4.477062 5.989584 4.533650 0.000000 45 H 4.567108 7.200579 6.087150 1.772236 0.000000 46 H 3.494830 6.393028 6.056471 4.767275 4.408127 47 H 4.896583 6.872472 5.984039 4.909722 4.823197 48 H 3.556777 5.130748 4.542091 4.415796 4.737552 46 47 48 46 H 0.000000 47 H 1.775401 0.000000 48 H 1.774650 1.771091 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2295882 0.0722157 0.0655256 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2351138472 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-53453.chk" B after Tr= -0.000011 -0.000005 0.000008 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40649283. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 733. Iteration 1 A*A^-1 deviation from orthogonality is 2.78D-15 for 2605 2532. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1879. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2309 237. Error on total polarization charges = 0.00935 SCF Done: E(RAPF) = -1794.20712089 A.U. after 3 cycles NFock= 3 Conv=0.55D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000022 0.000000272 -0.000000061 2 9 0.000000375 0.000000749 0.000000491 3 9 0.000000038 0.000000687 0.000000034 4 8 -0.000000026 -0.000000004 0.000000038 5 7 0.000000211 0.000000081 0.000000388 6 7 0.000000476 -0.000000388 0.000000376 7 7 0.000000530 -0.000000212 0.000000731 8 7 -0.000000197 0.000000007 -0.000000217 9 7 -0.000000446 -0.000001661 -0.000000864 10 6 0.000000510 -0.000000333 0.000000521 11 6 0.000000593 0.000000003 0.000000633 12 6 0.000000173 -0.000000007 0.000000339 13 6 0.000000048 0.000000385 -0.000000020 14 6 -0.000000031 0.000000503 0.000000025 15 6 -0.000000211 0.000000598 -0.000000224 16 6 -0.000000044 0.000000153 -0.000000123 17 6 -0.000000140 -0.000000102 -0.000000138 18 6 -0.000000148 -0.000000312 -0.000000185 19 6 -0.000000430 -0.000001378 -0.000000792 20 6 -0.000000196 -0.000000554 -0.000000329 21 6 -0.000000179 -0.000000751 -0.000000364 22 6 -0.000000145 -0.000001077 -0.000000523 23 6 -0.000000360 -0.000001115 -0.000000620 24 6 -0.000000374 -0.000000926 -0.000000565 25 6 -0.000000257 -0.000000662 -0.000000477 26 6 0.000000069 0.000000544 0.000000098 27 6 -0.000000099 0.000000562 0.000000183 28 6 0.000000062 0.000000638 0.000000373 29 6 0.000000168 0.000000996 0.000000225 30 6 0.000000141 0.000001024 0.000000472 31 6 0.000000207 0.000000670 0.000000639 32 1 0.000000470 -0.000000624 0.000000505 33 1 0.000000525 0.000000275 0.000000728 34 1 -0.000000070 -0.000000046 -0.000000105 35 1 0.000000027 0.000000599 0.000000123 36 1 -0.000000098 -0.000000197 -0.000000147 37 1 -0.000000124 -0.000000678 -0.000000282 38 1 -0.000000217 -0.000001196 -0.000000518 39 1 -0.000000450 -0.000000978 -0.000000712 40 1 -0.000000341 -0.000000466 -0.000000503 41 1 -0.000000080 0.000000353 -0.000000070 42 1 0.000000157 0.000001153 0.000000361 43 1 0.000000259 0.000001204 0.000000559 44 1 0.000000349 0.000000327 0.000000447 45 1 0.000000242 -0.000000046 0.000000311 46 1 -0.000000365 0.000000451 -0.000000351 47 1 -0.000000346 0.000000693 -0.000000286 48 1 -0.000000234 0.000000788 -0.000000126 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001661 RMS 0.000000498 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000338 RMS 0.000000052 Search for a local minimum. Step number 164 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 164 DE= -8.64D-12 DEPred=-6.67D-12 R= 1.30D+00 Trust test= 1.30D+00 RLast= 5.14D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 0 0 -1 ITU= 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 -1 -1 0 ITU= -1 0 0 -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 ITU= 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 -1 -1 0 0 -1 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 -1 0 Eigenvalues --- 0.00222 0.00286 0.00302 0.00402 0.00504 Eigenvalues --- 0.00813 0.00948 0.01268 0.01473 0.01637 Eigenvalues --- 0.01795 0.01929 0.02049 0.02068 0.02079 Eigenvalues --- 0.02129 0.02143 0.02154 0.02175 0.02186 Eigenvalues --- 0.02195 0.02202 0.02213 0.02229 0.02234 Eigenvalues --- 0.02255 0.02268 0.02290 0.02305 0.02413 Eigenvalues --- 0.02476 0.02502 0.03123 0.04586 0.04694 Eigenvalues --- 0.04884 0.05088 0.05497 0.05563 0.05582 Eigenvalues --- 0.05801 0.06104 0.06284 0.06627 0.07318 Eigenvalues --- 0.07400 0.08459 0.08638 0.09900 0.12600 Eigenvalues --- 0.15078 0.15507 0.15784 0.15944 0.15959 Eigenvalues --- 0.15994 0.16001 0.16002 0.16011 0.16021 Eigenvalues --- 0.16026 0.16121 0.16191 0.16967 0.18637 Eigenvalues --- 0.19119 0.19349 0.20690 0.21998 0.22062 Eigenvalues --- 0.22355 0.22818 0.23015 0.23409 0.23760 Eigenvalues --- 0.23982 0.24477 0.24678 0.24852 0.24981 Eigenvalues --- 0.25087 0.25173 0.25808 0.26404 0.26583 Eigenvalues --- 0.27226 0.28521 0.29405 0.30088 0.31096 Eigenvalues --- 0.32188 0.33623 0.34445 0.34502 0.34532 Eigenvalues --- 0.34671 0.34741 0.34816 0.34997 0.35354 Eigenvalues --- 0.35415 0.35439 0.35466 0.35496 0.35577 Eigenvalues --- 0.35686 0.35982 0.36126 0.36543 0.37110 Eigenvalues --- 0.39627 0.40892 0.41299 0.42137 0.42340 Eigenvalues --- 0.42872 0.44216 0.45320 0.45568 0.46570 Eigenvalues --- 0.46785 0.46879 0.47225 0.47366 0.47549 Eigenvalues --- 0.47935 0.48504 0.49181 0.51298 0.51475 Eigenvalues --- 0.52637 0.53756 0.54057 0.56218 0.59269 Eigenvalues --- 0.65091 0.67583 1.26679 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 164 163 162 161 160 159 158 157 156 155 RFO step: Lambda=-3.54236423D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.21648122D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001917 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28399 -0.00000 0.00000 0.00000 0.00000 3.28399 R2 3.24078 0.00000 0.00000 0.00000 0.00000 3.24078 R3 2.56040 -0.00000 0.00000 -0.00000 -0.00000 2.56039 R4 2.54003 0.00000 0.00000 0.00000 0.00000 2.54003 R5 2.65202 0.00000 0.00000 0.00000 0.00000 2.65202 R6 1.84701 -0.00000 0.00000 0.00000 0.00000 1.84701 R7 2.55187 0.00000 0.00000 0.00000 0.00000 2.55187 R8 2.54375 -0.00000 0.00000 -0.00000 -0.00000 2.54375 R9 2.73198 0.00000 0.00000 0.00000 0.00000 2.73198 R10 2.49770 0.00000 0.00000 -0.00000 -0.00000 2.49770 R11 2.56659 -0.00000 0.00000 -0.00000 -0.00000 2.56659 R12 2.49785 -0.00000 0.00000 0.00000 0.00000 2.49785 R13 2.46561 -0.00000 0.00000 -0.00000 -0.00000 2.46561 R14 2.60519 0.00000 0.00000 -0.00000 -0.00000 2.60519 R15 2.19787 0.00000 0.00000 -0.00000 -0.00000 2.19787 R16 2.04441 -0.00000 0.00000 -0.00000 -0.00000 2.04441 R17 2.04293 -0.00000 0.00000 0.00000 0.00000 2.04293 R18 2.93706 -0.00000 0.00000 -0.00000 -0.00000 2.93706 R19 2.06209 0.00000 0.00000 0.00000 0.00000 2.06209 R20 2.06233 0.00000 0.00000 0.00000 0.00000 2.06233 R21 2.95973 -0.00000 0.00000 -0.00000 -0.00000 2.95973 R22 2.88182 -0.00000 0.00000 -0.00000 -0.00000 2.88182 R23 2.89967 -0.00000 0.00000 -0.00000 -0.00000 2.89967 R24 2.84265 -0.00000 0.00000 -0.00000 -0.00000 2.84265 R25 2.06638 0.00000 0.00000 0.00000 0.00000 2.06638 R26 2.06435 -0.00000 0.00000 -0.00000 -0.00000 2.06435 R27 2.06555 0.00000 0.00000 0.00000 0.00000 2.06555 R28 2.06492 -0.00000 0.00000 -0.00000 -0.00000 2.06492 R29 2.59246 0.00000 0.00000 -0.00000 -0.00000 2.59246 R30 2.04197 0.00000 0.00000 0.00000 0.00000 2.04197 R31 2.77702 0.00000 0.00000 0.00000 0.00000 2.77702 R32 2.70086 -0.00000 0.00000 0.00000 0.00000 2.70086 R33 2.65142 -0.00000 0.00000 -0.00000 -0.00000 2.65142 R34 2.65026 0.00000 0.00000 0.00000 0.00000 2.65026 R35 2.61765 0.00000 0.00000 0.00000 0.00000 2.61765 R36 2.05050 0.00000 0.00000 0.00000 0.00000 2.05050 R37 2.65080 -0.00000 0.00000 -0.00000 -0.00000 2.65080 R38 2.04971 -0.00000 0.00000 -0.00000 -0.00000 2.04971 R39 2.64891 -0.00000 0.00000 0.00000 0.00000 2.64891 R40 2.61958 -0.00000 0.00000 -0.00000 -0.00000 2.61958 R41 2.04993 -0.00000 0.00000 -0.00000 -0.00000 2.04993 R42 2.04882 0.00000 0.00000 0.00000 0.00000 2.04882 R43 2.63789 -0.00000 0.00000 -0.00000 -0.00000 2.63789 R44 2.63943 -0.00000 0.00000 -0.00000 -0.00000 2.63943 R45 2.62049 -0.00000 0.00000 -0.00000 -0.00000 2.62049 R46 2.04610 -0.00000 0.00000 -0.00000 -0.00000 2.04610 R47 2.61997 0.00000 0.00000 0.00000 0.00000 2.61997 R48 2.62934 0.00000 0.00000 0.00000 0.00000 2.62934 R49 2.04877 0.00000 0.00000 0.00000 0.00000 2.04877 R50 2.61846 0.00000 0.00000 0.00000 0.00000 2.61846 R51 2.04931 0.00000 0.00000 0.00000 0.00000 2.04931 A1 1.56409 0.00000 0.00000 -0.00000 -0.00000 1.56409 A2 1.85758 0.00000 0.00000 0.00000 0.00000 1.85758 A3 1.91338 -0.00000 0.00000 -0.00000 -0.00000 1.91338 A4 2.11061 0.00000 0.00000 0.00000 0.00000 2.11061 A5 2.25878 0.00000 0.00000 0.00000 0.00000 2.25878 A6 1.78733 0.00000 0.00000 0.00000 0.00000 1.78734 A7 1.78476 0.00000 0.00000 -0.00000 -0.00000 1.78476 A8 1.96107 0.00000 0.00000 0.00000 0.00000 1.96107 A9 2.01072 -0.00000 0.00000 -0.00000 -0.00000 2.01072 A10 2.12132 0.00000 0.00000 0.00000 0.00000 2.12132 A11 2.15113 0.00000 0.00000 -0.00000 -0.00000 2.15113 A12 1.92858 0.00000 0.00000 0.00000 0.00000 1.92858 A13 2.14607 -0.00000 0.00000 -0.00000 -0.00000 2.14607 A14 2.20848 -0.00000 0.00000 -0.00000 -0.00000 2.20848 A15 1.96939 0.00000 0.00000 0.00000 0.00000 1.96939 A16 1.89858 -0.00000 0.00000 -0.00000 -0.00000 1.89858 A17 1.85784 -0.00000 0.00000 0.00000 0.00000 1.85784 A18 1.92835 -0.00000 0.00000 -0.00000 -0.00000 1.92835 A19 1.91199 -0.00000 0.00000 0.00000 0.00000 1.91199 A20 1.89515 0.00000 0.00000 0.00000 0.00000 1.89515 A21 1.91794 0.00000 0.00000 0.00000 0.00000 1.91794 A22 1.92584 0.00000 0.00000 -0.00000 -0.00000 1.92584 A23 1.87164 0.00000 0.00000 0.00000 0.00000 1.87165 A24 1.90699 -0.00000 0.00000 -0.00000 -0.00000 1.90699 A25 1.91502 -0.00000 0.00000 -0.00000 -0.00000 1.91502 A26 1.92623 -0.00000 0.00000 -0.00000 -0.00000 1.92623 A27 1.94689 0.00000 0.00000 0.00000 0.00000 1.94689 A28 1.92833 -0.00000 0.00000 -0.00000 -0.00000 1.92833 A29 1.88421 -0.00000 0.00000 0.00000 0.00000 1.88421 A30 1.91082 0.00000 0.00000 0.00000 0.00000 1.91082 A31 1.90224 -0.00000 0.00000 -0.00000 -0.00000 1.90224 A32 1.89015 0.00000 0.00000 0.00000 0.00000 1.89015 A33 1.92431 0.00000 0.00000 0.00000 0.00000 1.92431 A34 1.92629 -0.00000 0.00000 -0.00000 -0.00000 1.92629 A35 1.93096 -0.00000 0.00000 -0.00000 -0.00000 1.93095 A36 1.89643 -0.00000 0.00000 0.00000 0.00000 1.89643 A37 1.89567 -0.00000 0.00000 0.00000 0.00000 1.89567 A38 1.88930 0.00000 0.00000 0.00000 0.00000 1.88930 A39 1.98177 -0.00000 0.00000 -0.00000 -0.00000 1.98177 A40 2.14274 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D103 0.00008 -0.00000 0.00000 -0.00000 -0.00000 0.00008 D104 3.14111 -0.00000 0.00000 -0.00000 -0.00000 3.14111 D105 -0.01083 0.00000 0.00000 0.00000 0.00000 -0.01083 D106 3.12856 0.00000 0.00000 0.00000 0.00000 3.12856 D107 -3.13886 0.00000 0.00000 0.00000 0.00000 -3.13885 D108 0.00054 0.00000 0.00000 0.00000 0.00000 0.00054 D109 3.14109 -0.00000 0.00000 0.00000 0.00000 3.14109 D110 -0.00063 0.00000 0.00000 0.00000 0.00000 -0.00063 D111 0.00006 -0.00000 0.00000 -0.00000 -0.00000 0.00006 D112 3.14153 0.00000 0.00000 -0.00000 -0.00000 3.14153 D113 -3.14116 0.00000 0.00000 0.00000 0.00000 -3.14116 D114 0.00016 0.00000 0.00000 0.00000 0.00000 0.00016 D115 0.00055 0.00000 0.00000 0.00000 0.00000 0.00055 D116 -3.14131 -0.00000 0.00000 0.00000 0.00000 -3.14131 D117 0.00006 -0.00000 0.00000 -0.00000 -0.00000 0.00006 D118 -3.14080 -0.00000 0.00000 -0.00000 -0.00000 -3.14080 D119 -3.14126 0.00000 0.00000 -0.00000 -0.00000 -3.14126 D120 0.00106 0.00000 0.00000 -0.00000 -0.00000 0.00106 D121 3.13882 -0.00000 0.00000 -0.00000 -0.00000 3.13882 D122 -0.00061 -0.00000 0.00000 -0.00000 -0.00000 -0.00061 D123 -0.00349 -0.00000 0.00000 -0.00000 -0.00000 -0.00349 D124 3.14026 -0.00000 0.00000 -0.00000 -0.00000 3.14026 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000124 0.000006 NO RMS Displacement 0.000019 0.000004 NO Predicted change in Energy=-8.109759D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965001 7.977810 6.696178 2 9 0 -2.000556 10.814028 2.790446 3 9 0 2.384595 9.355884 -0.047432 4 8 0 1.084290 8.430111 4.473325 5 7 0 1.112228 11.209735 5.093616 6 7 0 2.117103 10.937283 5.953591 7 7 0 2.694589 12.634682 4.573029 8 7 0 -0.488042 7.380426 6.491697 9 7 0 3.764718 4.202454 11.976110 10 6 0 3.038845 11.816510 5.601008 11 6 0 1.474411 12.219253 4.280182 12 6 0 -0.110572 10.438700 5.111381 13 6 0 -0.053997 9.196426 4.179092 14 6 0 -1.351648 8.342113 4.377329 15 6 0 -1.365897 7.116374 3.454367 16 6 0 -1.473548 7.894169 5.808169 17 6 0 -2.183206 7.277925 8.052647 18 6 0 -0.863212 7.031637 7.771602 19 6 0 2.980863 4.684894 11.265096 20 6 0 0.124513 6.436283 8.682369 21 6 0 -0.109828 6.366590 10.063976 22 6 0 0.820473 5.791126 10.913782 23 6 0 2.016710 5.277014 10.391875 24 6 0 2.266413 5.348557 9.014406 25 6 0 1.326433 5.923406 8.173217 26 6 0 0.067776 9.647530 2.727444 27 6 0 1.184459 9.289987 1.969984 28 6 0 1.297014 9.716452 0.655299 29 6 0 0.330565 10.498860 0.042113 30 6 0 -0.788113 10.862852 0.785096 31 6 0 -0.898400 10.436316 2.098821 32 1 0 3.991804 11.872403 6.110083 33 1 0 0.826372 12.616678 3.511540 34 1 0 0.907649 7.989448 5.327673 35 1 0 -2.211409 8.975223 4.141363 36 1 0 -2.733399 7.070030 8.959114 37 1 0 -1.019808 6.781007 10.485383 38 1 0 0.631591 5.744561 11.980856 39 1 0 3.191740 4.951467 8.610880 40 1 0 1.515239 5.972307 7.106713 41 1 0 1.959312 8.679507 2.416376 42 1 0 0.452552 10.813421 -0.988217 43 1 0 -1.576572 11.472905 0.358252 44 1 0 -0.940315 11.089422 4.830615 45 1 0 -0.256502 10.114575 6.143205 46 1 0 -0.483915 6.497373 3.634079 47 1 0 -2.259242 6.513435 3.636406 48 1 0 -1.368434 7.423863 2.405818 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.922299 0.000000 3 F 8.717427 5.423033 0.000000 4 O 4.641380 4.246341 4.794277 0.000000 5 N 5.444019 3.892377 5.611244 2.848131 0.000000 6 N 5.927706 5.193823 6.211654 3.089304 1.350393 7 N 7.630542 5.341982 5.674088 4.503490 2.192111 8 N 2.556170 5.270349 7.410444 2.765482 4.379394 9 N 9.349872 12.701485 13.154017 9.019400 10.173811 10 C 7.209797 5.856602 6.195773 4.069355 2.082660 11 C 6.598125 4.033530 5.268355 3.814065 1.346097 12 C 4.088438 3.016563 5.831956 2.422652 1.445700 13 C 4.036668 2.886879 4.882178 1.403391 2.499969 14 C 2.848277 3.008262 5.879265 2.439416 3.847987 15 C 3.715984 3.810017 5.598589 2.961013 5.058048 16 C 1.737811 4.232017 7.163096 2.934549 4.264950 17 C 1.714949 6.342566 9.528589 4.981527 5.922405 18 C 2.543481 6.357039 8.779958 4.077637 5.341392 19 C 8.189726 11.584495 12.253448 7.984473 9.173468 20 C 3.983259 7.641683 9.478473 4.755268 6.053145 21 C 4.700011 8.732628 10.835064 6.077781 7.046556 22 C 6.074503 9.958731 11.631947 6.965151 7.957435 23 C 6.765346 10.226371 11.213904 6.770573 8.005423 24 C 6.297209 9.317515 9.909064 5.613806 7.145498 25 C 4.981829 7.997579 8.971103 4.475646 6.121691 26 C 5.266549 2.375433 3.626658 2.358709 3.021611 27 C 6.424697 3.624939 2.348326 2.648799 3.667114 28 C 7.594726 4.078909 1.344125 4.034507 4.686438 29 C 7.841749 3.617567 2.352329 4.948076 5.160816 30 C 6.928434 2.343892 3.609727 4.798661 4.721754 31 C 5.608100 1.354903 4.068389 3.687029 3.689119 32 H 7.994279 6.931704 6.843317 4.793954 3.124786 33 H 6.784948 3.429439 5.072191 4.303359 2.136391 34 H 4.107354 4.782618 5.739362 0.977393 3.235256 35 H 2.844260 2.291427 6.230101 3.356930 4.116600 36 H 2.449201 7.253071 10.608339 6.045401 6.846026 37 H 4.424272 8.742950 11.364864 6.579636 7.295914 38 H 6.771314 10.820875 12.680473 7.986247 8.805295 39 H 7.122520 9.757408 9.747653 5.801868 7.474051 40 H 4.925762 7.377889 7.961543 3.627844 5.625445 41 H 6.561855 4.514052 2.590116 2.249200 3.779844 42 H 8.875262 4.505112 2.596590 5.992303 6.130329 43 H 7.369717 2.555279 4.509679 5.768241 5.451842 44 H 4.154734 2.315651 6.152684 3.361341 2.072819 45 H 3.493924 3.843430 6.773109 2.724637 2.043143 46 H 4.209980 4.652465 5.472929 2.626609 5.185005 47 H 3.464778 4.390633 6.573842 3.943765 5.962004 48 H 4.611189 3.469976 4.882250 3.361989 5.264101 6 7 8 9 10 6 N 0.000000 7 N 2.262875 0.000000 8 N 4.441572 6.435653 0.000000 9 N 9.183861 11.271791 7.633103 0.000000 10 C 1.321727 1.358182 5.736819 9.957041 0.000000 11 C 2.203814 1.321808 5.670649 11.346448 2.086681 12 C 2.433195 3.602928 3.376506 10.051525 3.472307 13 C 3.300470 4.419448 2.972270 10.015779 4.295620 14 C 4.609961 5.902244 2.478146 10.052634 5.731077 15 C 5.742539 6.941951 3.172653 10.365049 6.789779 16 C 4.708977 6.432061 1.304747 8.894475 5.982421 17 C 6.024085 8.037131 2.306655 7.760792 7.340238 18 C 5.238465 7.367695 1.378609 6.862937 6.544656 19 C 8.249275 10.395425 6.487260 1.163064 9.107426 20 C 5.628112 7.868425 2.462858 5.393498 6.850909 21 C 6.538022 8.792283 3.732572 4.832375 7.715818 22 C 7.264136 9.515867 4.877799 3.510128 8.333786 23 C 7.193544 9.404986 5.090138 2.592299 8.170812 24 C 6.373754 8.543816 4.252009 3.511433 7.354070 25 C 5.539934 7.737858 2.871017 4.834140 6.654118 26 C 4.033761 4.385136 4.429253 11.351390 4.667879 27 C 4.410502 4.499258 5.185515 11.517955 4.796498 28 C 5.498625 5.081131 6.535058 12.831778 5.648385 29 C 6.191082 5.538912 7.210539 13.923305 6.322364 30 C 5.929515 5.442153 6.691982 13.795940 6.224795 31 C 4.919703 4.885088 5.366956 12.576429 5.447214 32 H 2.100819 2.150900 6.355509 9.658674 1.081856 33 H 3.232641 2.148794 6.166632 12.291542 3.146614 34 H 3.247196 5.033969 1.916719 8.167367 4.388976 35 H 5.086243 6.135699 3.322265 10.948821 6.145620 36 H 6.893198 8.925589 3.350540 7.716915 8.192969 37 H 6.903041 9.111431 4.073279 5.635858 8.104694 38 H 8.093148 10.325001 5.836138 3.492077 9.130493 39 H 6.636718 8.693860 4.891991 3.494868 7.497434 40 H 5.132535 7.224795 2.524714 5.648324 6.224406 41 H 4.199326 4.564559 4.928021 10.709436 4.598702 42 H 7.139662 6.266672 8.283675 14.924782 7.149334 43 H 6.725916 6.112029 7.453351 14.709300 6.993328 44 H 3.260679 3.958119 4.089058 10.982977 4.117751 45 H 2.519287 4.186327 2.765977 9.227469 3.748316 46 H 5.644310 6.975033 2.990950 9.638829 6.676216 47 H 6.640193 7.930156 3.470088 10.544164 7.749321 48 H 6.089316 6.953962 4.179878 11.327719 6.994904 11 12 13 14 15 11 C 0.000000 12 C 2.524565 0.000000 13 C 3.388765 1.554223 0.000000 14 C 4.798776 2.544559 1.566221 0.000000 15 C 5.898194 3.919106 2.563772 1.534438 0.000000 16 C 5.452665 2.969488 2.522874 1.504266 2.481318 17 C 7.212931 4.789296 4.818569 3.915603 4.673144 18 C 6.675766 4.387633 4.271682 3.671104 4.347228 19 C 10.383881 8.973933 8.931727 8.921168 9.263580 20 C 7.392172 5.369037 5.284861 4.934025 5.478672 21 C 8.379484 6.411730 6.530157 6.146769 6.769551 22 C 9.260297 7.492306 7.597158 7.345125 7.885389 23 C 9.265071 7.684526 7.632056 7.544231 7.934373 24 C 8.381325 6.840557 6.600807 6.599563 6.872619 25 C 7.403736 5.641605 5.345211 5.237464 5.562316 26 C 3.317134 2.518117 1.524993 2.537911 2.998430 27 C 3.741882 3.586785 2.534302 3.622929 3.665011 28 C 4.408544 4.728595 3.809564 4.770506 4.656854 29 C 4.714802 5.088782 4.354173 5.125963 5.095359 30 C 4.378865 4.399512 3.851637 4.424459 4.636264 31 C 3.683399 3.113872 2.564737 3.127734 3.616363 32 H 3.131471 4.458968 5.220927 6.634596 7.640524 33 H 1.081069 2.860235 3.594273 4.874963 5.921373 34 H 4.394281 2.661277 1.923746 2.476278 3.072547 35 H 4.912053 2.737923 2.169051 1.093480 2.154570 36 H 8.130963 5.747365 5.877871 4.951786 5.672252 37 H 8.619754 6.563941 6.821755 6.313120 7.047512 38 H 10.096156 8.353169 8.558792 8.276119 8.864132 39 H 8.632779 7.298046 6.942278 7.075437 7.214465 40 H 6.856768 5.154928 4.629083 4.613519 4.790560 41 H 4.029727 3.826517 2.725396 3.862852 3.818092 42 H 5.547665 6.136988 5.438046 6.176697 6.058999 43 H 5.024646 5.080451 4.701002 5.099552 5.348802 44 H 2.722204 1.091212 2.189401 2.814670 4.226144 45 H 3.300997 1.091336 2.177555 2.731169 4.177298 46 H 6.082137 4.225621 2.786890 2.169896 1.092406 47 H 6.849157 4.711692 3.515118 2.171809 1.093040 48 H 5.881391 4.241642 2.830940 2.174930 1.092708 16 17 18 19 20 16 C 0.000000 17 C 2.433321 0.000000 18 C 2.229695 1.371871 0.000000 19 C 7.740754 6.611449 5.699879 0.000000 20 C 3.597256 2.535838 1.469538 4.230436 0.000000 21 C 4.722830 3.029006 2.502969 3.717952 1.403073 22 C 5.979348 4.406672 3.774514 2.452439 2.424829 23 C 6.327855 5.207199 4.270653 1.429236 2.801201 24 C 5.545034 4.944346 3.764555 2.452854 2.425105 25 C 4.161400 3.763885 2.486768 3.718974 1.402459 26 C 3.865335 6.248178 5.757878 10.295889 6.765829 27 C 4.872882 7.237980 6.553768 10.527728 7.370428 28 C 6.127708 8.531068 7.906743 11.862535 8.750321 29 C 6.579259 8.992337 8.555217 12.914397 9.549922 30 C 5.874876 8.222851 7.968382 12.735884 9.099138 31 C 4.533495 6.861065 6.616156 11.495571 7.771082 32 H 6.766651 7.938106 7.054420 8.902610 7.150104 33 H 5.732908 7.627679 7.224646 11.299233 8.088717 34 H 2.431060 4.181523 3.166408 7.104315 3.778836 35 H 2.119283 4.263773 4.332874 9.803785 5.702936 36 H 3.492117 1.080562 2.215685 6.607512 2.940388 37 H 4.829217 2.742011 2.729825 4.583341 2.163138 38 H 6.866912 5.070021 4.648529 2.674750 3.408171 39 H 6.187050 5.883373 4.634018 2.675891 3.408471 40 H 3.783202 4.034592 2.687245 4.593216 2.152228 41 H 4.889330 7.133894 6.273800 9.762190 6.903710 42 H 7.643478 10.059034 9.631591 13.931794 10.620130 43 H 6.520703 8.784622 8.671304 13.631089 9.876850 44 H 3.383725 5.143324 5.012083 9.889195 6.133642 45 H 2.554144 3.924887 3.538966 8.136077 4.485795 46 H 2.767143 4.797979 4.189081 8.574509 5.085189 47 H 2.690780 4.482568 4.395142 9.433938 5.581216 48 H 3.436310 5.707173 5.403769 10.242321 6.526813 21 22 23 24 25 21 C 0.000000 22 C 1.385203 0.000000 23 C 2.411816 1.402740 0.000000 24 C 2.790074 2.427806 1.401745 0.000000 25 C 2.415414 2.790016 2.411793 1.386223 0.000000 26 C 8.038707 9.080447 9.035665 7.927235 6.716380 27 C 8.702536 9.610725 9.366153 8.144285 7.059329 28 C 10.085832 10.994170 10.725087 9.481188 8.420640 29 C 10.849302 11.857317 11.714449 10.524979 9.383038 30 C 10.333153 11.441164 11.461187 10.366249 9.135303 31 C 8.979322 10.111175 10.192694 9.150227 7.887619 32 H 7.922792 8.373458 8.107644 7.346607 6.837492 33 H 9.103543 10.068832 10.130477 9.229346 8.171976 34 H 5.108962 6.003735 5.850935 4.734189 3.541332 35 H 6.804334 8.074432 8.403727 7.546532 6.171367 36 H 2.932349 4.252802 5.275532 5.288161 4.291225 37 H 1.085076 2.133079 3.389864 3.874912 3.403885 38 H 2.147336 1.084662 2.159171 3.410175 3.874649 39 H 3.874844 3.410468 2.158383 1.084778 2.148391 40 H 3.397309 3.874184 3.395172 2.143039 1.084191 41 H 8.253285 9.046857 8.671149 7.397536 6.413880 42 H 11.926506 12.923482 12.751661 11.541546 10.421506 43 H 11.064668 12.224879 12.327787 11.278528 10.014893 44 H 7.098093 8.256951 8.570630 7.793892 6.557352 45 H 5.425989 6.527671 6.827934 6.109323 4.918591 46 H 6.442098 7.429286 7.308228 6.150773 4.920424 47 H 6.779027 7.935148 8.090047 7.124702 5.812732 48 H 7.832579 8.935468 8.935617 7.822560 6.540380 26 27 28 29 30 26 C 0.000000 27 C 1.395910 0.000000 28 C 2.410304 1.386701 0.000000 29 C 2.829280 2.430473 1.386428 0.000000 30 C 2.445868 2.787276 2.383030 1.391386 0.000000 31 C 1.396727 2.380960 2.724299 2.396730 1.385629 32 H 5.638289 5.629429 6.454819 7.218833 7.226498 33 H 3.163245 3.683952 4.097674 4.094863 3.621597 34 H 3.196219 3.611385 4.996522 5.879398 5.636228 35 H 2.765112 4.043004 5.001110 5.058355 4.105294 36 H 7.302314 8.314190 9.602142 10.032829 9.218688 37 H 8.341786 9.146900 10.517369 11.167266 10.526666 38 H 10.058662 10.634532 12.020273 12.854088 12.391832 39 H 8.150274 8.182507 9.465006 10.601116 10.584261 40 H 5.897492 6.123920 7.462372 8.473589 8.317794 41 H 2.147496 1.082750 2.148322 3.405875 3.869937 42 H 3.913246 3.406977 2.148860 1.084163 2.164794 43 H 3.413056 3.871190 3.380956 2.164690 1.084449 44 H 2.742011 3.991972 4.931932 4.989353 4.054715 45 H 3.462761 4.491335 5.717433 6.141307 5.436162 46 H 3.324129 3.653953 4.733636 5.438520 5.221747 47 H 4.007963 4.727079 5.638553 5.958998 5.404777 48 H 2.666614 3.192120 3.927454 4.234301 3.845797 31 32 33 34 35 31 C 0.000000 32 H 6.485882 0.000000 33 H 3.118428 4.162490 0.000000 34 H 4.435591 5.020111 4.971540 0.000000 35 H 2.833860 7.123859 4.783826 3.479599 0.000000 36 H 7.858927 8.741173 8.550633 5.223976 5.207011 37 H 9.149341 8.377459 9.278896 5.637143 6.817704 38 H 11.045726 9.127292 10.908403 7.027131 8.943013 39 H 9.445620 7.402260 9.505456 5.022533 8.084628 40 H 7.129658 6.475938 7.586005 2.757355 5.630161 41 H 3.369530 5.288580 4.240785 3.171408 4.523046 42 H 3.390734 8.002100 4.862026 6.933427 6.065331 43 H 2.136356 8.015608 4.126207 6.557514 4.577485 44 H 2.809093 5.155181 2.682098 3.643059 2.561365 45 H 4.107627 4.597734 3.789300 2.556660 3.021119 46 H 4.247833 7.419812 6.259214 2.651603 3.062893 47 H 4.427759 8.597278 6.840042 3.881778 2.513497 48 H 3.064319 7.889438 5.745008 3.746689 2.475770 36 37 38 39 40 36 H 0.000000 37 H 2.312881 0.000000 38 H 4.712849 2.457190 0.000000 39 H 6.302130 4.959649 4.305822 0.000000 40 H 4.763120 4.300682 4.958828 2.472910 0.000000 41 H 8.210930 8.808424 10.092375 7.334101 5.433728 42 H 11.095614 12.250375 13.925597 11.576196 9.491764 43 H 9.731310 11.175092 13.144385 11.548672 9.238919 44 H 6.034498 7.109512 9.064457 8.308958 6.115165 45 H 4.830488 5.527189 7.346013 6.681129 4.607147 46 H 5.808968 6.878081 8.454571 6.377210 4.041225 47 H 5.372694 6.965362 8.864419 7.543099 5.155828 48 H 6.703284 8.112593 9.924792 8.087689 5.702718 41 42 43 44 45 41 H 0.000000 42 H 4.291289 0.000000 43 H 4.953930 2.522943 0.000000 44 H 4.477061 5.989579 4.533642 0.000000 45 H 4.567112 7.200578 6.087145 1.772236 0.000000 46 H 3.494835 6.393032 6.056473 4.767275 4.408127 47 H 4.896584 6.872469 5.984035 4.909721 4.823196 48 H 3.556775 5.130747 4.542091 4.415795 4.737550 46 47 48 46 H 0.000000 47 H 1.775401 0.000000 48 H 1.774650 1.771091 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2295883 0.0722156 0.0655257 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2349653270 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-53453.chk" B after Tr= 0.000011 0.000006 -0.000009 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40649283. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1892. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 2967 903. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1892. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2125 320. Error on total polarization charges = 0.00935 SCF Done: E(RAPF) = -1794.20712089 A.U. after 3 cycles NFock= 3 Conv=0.97D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000040 0.000000220 0.000000044 2 9 0.000000182 0.000000858 0.000000416 3 9 -0.000000084 0.000000700 0.000000152 4 8 -0.000000061 0.000000156 -0.000000116 5 7 0.000000498 -0.000000139 0.000000527 6 7 0.000000259 -0.000000302 0.000000447 7 7 0.000000571 -0.000000153 0.000000606 8 7 0.000000017 -0.000000197 -0.000000049 9 7 -0.000000419 -0.000001659 -0.000000844 10 6 0.000000427 -0.000000491 0.000000499 11 6 0.000000404 0.000000106 0.000000600 12 6 0.000000360 0.000000256 0.000000334 13 6 0.000000116 0.000000190 0.000000293 14 6 -0.000000064 0.000000328 -0.000000020 15 6 -0.000000304 0.000000613 -0.000000200 16 6 -0.000000291 0.000000279 -0.000000016 17 6 -0.000000011 -0.000000108 -0.000000219 18 6 -0.000000137 -0.000000205 -0.000000243 19 6 -0.000000312 -0.000001474 -0.000000683 20 6 -0.000000243 -0.000000513 -0.000000478 21 6 -0.000000190 -0.000000776 -0.000000423 22 6 -0.000000417 -0.000000978 -0.000000447 23 6 -0.000000298 -0.000001126 -0.000000644 24 6 -0.000000338 -0.000000886 -0.000000744 25 6 -0.000000380 -0.000000563 -0.000000487 26 6 0.000000156 0.000000487 0.000000268 27 6 0.000000119 0.000000446 0.000000057 28 6 0.000000018 0.000000806 0.000000018 29 6 0.000000135 0.000000932 0.000000464 30 6 0.000000254 0.000000975 0.000000447 31 6 0.000000075 0.000000910 0.000000156 32 1 0.000000515 -0.000000654 0.000000507 33 1 0.000000539 0.000000287 0.000000732 34 1 -0.000000099 -0.000000066 -0.000000114 35 1 0.000000043 0.000000607 0.000000174 36 1 -0.000000152 -0.000000182 -0.000000217 37 1 -0.000000108 -0.000000754 -0.000000269 38 1 -0.000000233 -0.000001235 -0.000000488 39 1 -0.000000388 -0.000000952 -0.000000712 40 1 -0.000000284 -0.000000457 -0.000000457 41 1 -0.000000045 0.000000280 0.000000041 42 1 0.000000154 0.000001129 0.000000447 43 1 0.000000314 0.000001169 0.000000587 44 1 0.000000354 0.000000256 0.000000565 45 1 0.000000247 -0.000000034 0.000000296 46 1 -0.000000299 0.000000437 -0.000000327 47 1 -0.000000320 0.000000690 -0.000000300 48 1 -0.000000239 0.000000785 -0.000000180 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001659 RMS 0.000000500 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000327 RMS 0.000000063 Search for a local minimum. Step number 165 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 165 DE= 7.87D-11 DEPred=-8.11D-12 R=-9.70D+00 Trust test=-9.70D+00 RLast= 5.65D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 0 0 ITU= -1 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 -1 -1 ITU= 0 -1 0 0 -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 ITU= -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 -1 -1 0 0 -1 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 -1 Eigenvalues --- 0.00222 0.00286 0.00302 0.00402 0.00504 Eigenvalues --- 0.00813 0.00948 0.01268 0.01473 0.01637 Eigenvalues --- 0.01795 0.01929 0.02049 0.02068 0.02079 Eigenvalues --- 0.02129 0.02143 0.02154 0.02175 0.02186 Eigenvalues --- 0.02195 0.02202 0.02213 0.02229 0.02234 Eigenvalues --- 0.02255 0.02268 0.02290 0.02305 0.02413 Eigenvalues --- 0.02476 0.02502 0.03123 0.04586 0.04694 Eigenvalues --- 0.04884 0.05088 0.05497 0.05563 0.05582 Eigenvalues --- 0.05801 0.06104 0.06284 0.06627 0.07318 Eigenvalues --- 0.07400 0.08459 0.08638 0.09900 0.12600 Eigenvalues --- 0.15078 0.15507 0.15784 0.15944 0.15959 Eigenvalues --- 0.15994 0.16001 0.16002 0.16011 0.16021 Eigenvalues --- 0.16026 0.16121 0.16191 0.16967 0.18637 Eigenvalues --- 0.19119 0.19349 0.20690 0.21998 0.22062 Eigenvalues --- 0.22355 0.22818 0.23015 0.23409 0.23760 Eigenvalues --- 0.23982 0.24477 0.24678 0.24852 0.24981 Eigenvalues --- 0.25087 0.25173 0.25808 0.26404 0.26583 Eigenvalues --- 0.27226 0.28521 0.29405 0.30088 0.31096 Eigenvalues --- 0.32188 0.33623 0.34445 0.34502 0.34532 Eigenvalues --- 0.34671 0.34741 0.34816 0.34997 0.35354 Eigenvalues --- 0.35415 0.35439 0.35466 0.35496 0.35577 Eigenvalues --- 0.35686 0.35982 0.36126 0.36543 0.37110 Eigenvalues --- 0.39627 0.40892 0.41299 0.42137 0.42340 Eigenvalues --- 0.42872 0.44216 0.45320 0.45568 0.46570 Eigenvalues --- 0.46785 0.46879 0.47225 0.47366 0.47549 Eigenvalues --- 0.47935 0.48504 0.49181 0.51298 0.51475 Eigenvalues --- 0.52637 0.53756 0.54057 0.56218 0.59269 Eigenvalues --- 0.65091 0.67583 1.26679 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 165 164 163 162 161 160 159 158 157 156 RFO step: Lambda=-6.24672069D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.21648126D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003024 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28399 -0.00000 0.00000 -0.00000 -0.00000 3.28399 R2 3.24078 -0.00000 0.00000 -0.00000 -0.00000 3.24078 R3 2.56039 0.00000 0.00000 0.00000 0.00000 2.56039 R4 2.54003 -0.00000 0.00000 -0.00000 -0.00000 2.54003 R5 2.65202 -0.00000 0.00000 -0.00000 -0.00000 2.65202 R6 1.84701 0.00000 0.00000 -0.00000 -0.00000 1.84701 R7 2.55187 -0.00000 0.00000 -0.00000 -0.00000 2.55187 R8 2.54375 0.00000 0.00000 0.00000 0.00000 2.54376 R9 2.73198 -0.00000 0.00000 -0.00000 -0.00000 2.73198 R10 2.49770 -0.00000 0.00000 0.00000 0.00000 2.49770 R11 2.56659 0.00000 0.00000 0.00000 0.00000 2.56659 R12 2.49785 -0.00000 0.00000 -0.00000 -0.00000 2.49785 R13 2.46561 0.00000 0.00000 0.00000 0.00000 2.46561 R14 2.60519 -0.00000 0.00000 0.00000 0.00000 2.60519 R15 2.19787 0.00000 0.00000 0.00000 0.00000 2.19787 R16 2.04441 0.00000 0.00000 0.00000 0.00000 2.04441 R17 2.04293 -0.00000 0.00000 -0.00000 -0.00000 2.04293 R18 2.93706 0.00000 0.00000 0.00000 0.00000 2.93706 R19 2.06209 -0.00000 0.00000 -0.00000 -0.00000 2.06209 R20 2.06233 -0.00000 0.00000 0.00000 0.00000 2.06233 R21 2.95973 0.00000 0.00000 -0.00000 -0.00000 2.95973 R22 2.88182 0.00000 0.00000 0.00000 0.00000 2.88182 R23 2.89967 0.00000 0.00000 0.00000 0.00000 2.89967 R24 2.84265 0.00000 0.00000 0.00000 0.00000 2.84265 R25 2.06638 -0.00000 0.00000 -0.00000 -0.00000 2.06638 R26 2.06435 0.00000 0.00000 0.00000 0.00000 2.06435 R27 2.06555 -0.00000 0.00000 -0.00000 -0.00000 2.06555 R28 2.06492 0.00000 0.00000 0.00000 0.00000 2.06492 R29 2.59246 -0.00000 0.00000 0.00000 0.00000 2.59246 R30 2.04197 -0.00000 0.00000 -0.00000 -0.00000 2.04197 R31 2.77702 -0.00000 0.00000 -0.00000 -0.00000 2.77702 R32 2.70086 0.00000 0.00000 0.00000 0.00000 2.70086 R33 2.65142 0.00000 0.00000 0.00000 0.00000 2.65142 R34 2.65026 -0.00000 0.00000 -0.00000 -0.00000 2.65026 R35 2.61765 -0.00000 0.00000 -0.00000 -0.00000 2.61765 R36 2.05050 -0.00000 0.00000 -0.00000 -0.00000 2.05050 R37 2.65080 0.00000 0.00000 0.00000 0.00000 2.65080 R38 2.04971 0.00000 0.00000 0.00000 0.00000 2.04971 R39 2.64891 0.00000 0.00000 0.00000 0.00000 2.64891 R40 2.61958 0.00000 0.00000 0.00000 0.00000 2.61958 R41 2.04993 0.00000 0.00000 0.00000 0.00000 2.04993 R42 2.04882 -0.00000 0.00000 -0.00000 -0.00000 2.04882 R43 2.63789 0.00000 0.00000 0.00000 0.00000 2.63789 R44 2.63943 0.00000 0.00000 0.00000 0.00000 2.63943 R45 2.62049 0.00000 0.00000 0.00000 0.00000 2.62049 R46 2.04610 0.00000 0.00000 0.00000 0.00000 2.04610 R47 2.61997 -0.00000 0.00000 -0.00000 -0.00000 2.61997 R48 2.62934 -0.00000 0.00000 -0.00000 -0.00000 2.62934 R49 2.04877 -0.00000 0.00000 -0.00000 -0.00000 2.04877 R50 2.61846 -0.00000 0.00000 -0.00000 -0.00000 2.61846 R51 2.04931 -0.00000 0.00000 -0.00000 -0.00000 2.04931 A1 1.56409 -0.00000 0.00000 0.00000 0.00000 1.56409 A2 1.85758 -0.00000 0.00000 -0.00000 -0.00000 1.85758 A3 1.91338 0.00000 0.00000 0.00000 0.00000 1.91338 A4 2.11061 -0.00000 0.00000 -0.00000 -0.00000 2.11061 A5 2.25878 -0.00000 0.00000 -0.00000 -0.00000 2.25878 A6 1.78734 -0.00000 0.00000 -0.00000 -0.00000 1.78733 A7 1.78476 -0.00000 0.00000 0.00000 0.00000 1.78476 A8 1.96107 -0.00000 0.00000 -0.00000 -0.00000 1.96107 A9 2.01072 0.00000 0.00000 0.00000 0.00000 2.01072 A10 2.12132 -0.00000 0.00000 -0.00000 -0.00000 2.12132 A11 2.15113 -0.00000 0.00000 0.00000 0.00000 2.15113 A12 1.92858 -0.00000 0.00000 -0.00000 -0.00000 1.92858 A13 2.14607 0.00000 0.00000 0.00000 0.00000 2.14607 A14 2.20848 0.00000 0.00000 0.00000 0.00000 2.20848 A15 1.96939 -0.00000 0.00000 -0.00000 -0.00000 1.96939 A16 1.89858 0.00000 0.00000 0.00000 0.00000 1.89858 A17 1.85784 0.00000 0.00000 -0.00000 -0.00000 1.85784 A18 1.92835 0.00000 0.00000 0.00000 0.00000 1.92835 A19 1.91199 0.00000 0.00000 -0.00000 -0.00000 1.91199 A20 1.89515 -0.00000 0.00000 -0.00000 -0.00000 1.89515 A21 1.91794 -0.00000 0.00000 -0.00000 -0.00000 1.91794 A22 1.92584 -0.00000 0.00000 0.00000 0.00000 1.92584 A23 1.87165 -0.00000 0.00000 -0.00000 -0.00000 1.87165 A24 1.90699 0.00000 0.00000 0.00000 0.00000 1.90700 A25 1.91502 0.00000 0.00000 0.00000 0.00000 1.91502 A26 1.92623 -0.00000 0.00000 0.00000 0.00000 1.92623 A27 1.94689 -0.00000 0.00000 -0.00000 -0.00000 1.94689 A28 1.92833 0.00000 0.00000 0.00000 0.00000 1.92833 A29 1.88421 0.00000 0.00000 -0.00000 -0.00000 1.88421 A30 1.91082 -0.00000 0.00000 -0.00000 -0.00000 1.91082 A31 1.90224 0.00000 0.00000 0.00000 0.00000 1.90224 A32 1.89015 -0.00000 0.00000 -0.00000 -0.00000 1.89015 A33 1.92431 -0.00000 0.00000 -0.00000 -0.00000 1.92431 A34 1.92629 0.00000 0.00000 0.00000 0.00000 1.92629 A35 1.93095 0.00000 0.00000 0.00000 0.00000 1.93096 A36 1.89643 0.00000 0.00000 -0.00000 -0.00000 1.89643 A37 1.89567 0.00000 0.00000 -0.00000 -0.00000 1.89567 A38 1.88930 -0.00000 0.00000 -0.00000 -0.00000 1.88930 A39 1.98177 0.00000 0.00000 0.00000 0.00000 1.98177 A40 2.14274 0.00000 0.00000 -0.00000 -0.00000 2.14274 A41 2.15838 -0.00000 0.00000 -0.00000 -0.00000 2.15838 A42 1.92822 0.00000 0.00000 0.00000 0.00000 1.92822 A43 2.10590 -0.00000 0.00000 -0.00000 -0.00000 2.10590 A44 2.24879 0.00000 0.00000 0.00000 0.00000 2.24880 A45 1.98955 0.00000 0.00000 -0.00000 -0.00000 1.98955 A46 2.08860 -0.00000 0.00000 -0.00000 -0.00000 2.08860 A47 2.20493 0.00000 0.00000 0.00000 0.00000 2.20493 A48 2.11548 -0.00000 0.00000 -0.00000 -0.00000 2.11548 A49 2.09345 0.00000 0.00000 0.00000 0.00000 2.09345 A50 2.07426 0.00000 0.00000 -0.00000 -0.00000 2.07426 A51 2.10897 0.00000 0.00000 0.00000 0.00000 2.10897 A52 2.09847 0.00000 0.00000 0.00000 0.00000 2.09847 A53 2.07560 -0.00000 0.00000 -0.00000 -0.00000 2.07559 A54 2.09063 -0.00000 0.00000 0.00000 0.00000 2.09063 A55 2.09951 0.00000 0.00000 -0.00000 -0.00000 2.09951 A56 2.09301 0.00000 0.00000 0.00000 0.00000 2.09301 A57 2.09417 0.00000 0.00000 0.00000 0.00000 2.09417 A58 2.09597 0.00000 0.00000 0.00000 0.00000 2.09597 A59 2.09304 -0.00000 0.00000 -0.00000 -0.00000 2.09304 A60 2.09057 -0.00000 0.00000 0.00000 0.00000 2.09057 A61 2.09303 -0.00000 0.00000 0.00000 0.00000 2.09303 A62 2.09958 0.00000 0.00000 -0.00000 -0.00000 2.09958 A63 2.10886 0.00000 0.00000 0.00000 0.00000 2.10886 A64 2.08274 0.00000 0.00000 0.00000 0.00000 2.08274 A65 2.09156 -0.00000 0.00000 -0.00000 -0.00000 2.09156 A66 2.09976 -0.00000 0.00000 -0.00000 -0.00000 2.09976 A67 2.14152 0.00000 0.00000 0.00000 0.00000 2.14152 A68 2.04182 -0.00000 0.00000 -0.00000 -0.00000 2.04182 A69 2.09510 0.00000 0.00000 0.00000 0.00000 2.09510 A70 2.08655 -0.00000 0.00000 -0.00000 -0.00000 2.08655 A71 2.10154 0.00000 0.00000 0.00000 0.00000 2.10154 A72 2.07013 -0.00000 0.00000 -0.00000 -0.00000 2.07013 A73 2.07623 0.00000 0.00000 0.00000 0.00000 2.07623 A74 2.13682 0.00000 0.00000 -0.00000 -0.00000 2.13682 A75 2.06226 0.00000 0.00000 0.00000 0.00000 2.06226 A76 2.10090 -0.00000 0.00000 -0.00000 -0.00000 2.10090 A77 2.12003 -0.00000 0.00000 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-3.13384 0.00000 0.00000 0.00000 0.00000 -3.13384 D12 -3.11304 0.00000 0.00000 0.00000 0.00000 -3.11304 D13 0.03915 0.00000 0.00000 0.00000 0.00000 0.03915 D14 -1.56341 0.00000 0.00000 -0.00000 -0.00000 -1.56342 D15 2.57340 0.00000 0.00000 -0.00000 -0.00000 2.57340 D16 0.53431 -0.00000 0.00000 -0.00000 -0.00000 0.53431 D17 1.54370 0.00000 0.00000 -0.00001 -0.00001 1.54369 D18 -0.60267 -0.00000 0.00000 -0.00001 -0.00001 -0.60268 D19 -2.64176 -0.00000 0.00000 -0.00001 -0.00001 -2.64177 D20 -0.00034 0.00000 0.00000 0.00000 0.00000 -0.00034 D21 3.13367 0.00000 0.00000 0.00000 0.00000 3.13368 D22 -0.00129 -0.00000 0.00000 -0.00000 -0.00000 -0.00129 D23 -3.13516 -0.00000 0.00000 -0.00000 -0.00000 -3.13516 D24 0.00243 -0.00000 0.00000 -0.00000 -0.00000 0.00243 D25 3.13295 0.00000 0.00000 -0.00000 -0.00000 3.13295 D26 -0.00822 0.00000 0.00000 0.00000 0.00000 -0.00822 D27 -3.12400 0.00000 0.00000 0.00000 0.00000 -3.12400 D28 0.01375 0.00000 0.00000 0.00000 0.00000 0.01375 D29 3.14111 0.00000 0.00000 0.00000 0.00000 3.14111 D30 0.92107 -0.00000 0.00000 0.00000 0.00000 0.92107 D31 3.03642 -0.00000 0.00000 0.00000 0.00000 3.03642 D32 -1.13276 0.00000 0.00000 0.00000 0.00000 -1.13276 D33 3.05077 -0.00000 0.00000 0.00000 0.00000 3.05077 D34 -1.11706 -0.00000 0.00000 0.00000 0.00000 -1.11706 D35 0.99694 0.00000 0.00000 0.00001 0.00001 0.99694 D36 -1.14529 -0.00000 0.00000 0.00000 0.00000 -1.14529 D37 0.97006 0.00000 0.00000 0.00000 0.00000 0.97006 D38 3.08406 0.00000 0.00000 0.00000 0.00000 3.08407 D39 -1.05488 0.00000 0.00000 -0.00000 -0.00000 -1.05489 D40 1.07487 0.00000 0.00000 -0.00000 -0.00000 1.07487 D41 3.13880 0.00000 0.00000 -0.00000 -0.00000 3.13880 D42 3.11775 0.00000 0.00000 -0.00000 -0.00000 3.11775 D43 -1.03568 0.00000 0.00000 0.00000 0.00000 -1.03568 D44 1.02825 0.00000 0.00000 -0.00000 -0.00000 1.02825 D45 1.01057 -0.00000 0.00000 -0.00000 -0.00000 1.01057 D46 3.14033 -0.00000 0.00000 -0.00000 -0.00000 3.14033 D47 -1.07893 -0.00000 0.00000 -0.00000 -0.00000 -1.07893 D48 -0.01249 0.00000 0.00000 0.00000 0.00000 -0.01249 D49 -3.14008 0.00000 0.00000 0.00000 0.00000 -3.14008 D50 2.06998 -0.00000 0.00000 -0.00000 -0.00000 2.06998 D51 -1.05761 -0.00000 0.00000 -0.00000 -0.00000 -1.05761 D52 -2.11083 0.00000 0.00000 0.00000 0.00000 -2.11083 D53 1.04477 0.00000 0.00000 0.00000 0.00000 1.04477 D54 1.00718 0.00000 0.00000 -0.00000 -0.00000 1.00718 D55 3.10242 0.00000 0.00000 -0.00000 -0.00000 3.10242 D56 -1.09012 0.00000 0.00000 -0.00000 -0.00000 -1.09013 D57 -1.13264 -0.00000 0.00000 -0.00000 -0.00000 -1.13264 D58 0.96261 -0.00000 0.00000 -0.00000 -0.00000 0.96260 D59 3.05324 -0.00000 0.00000 -0.00000 -0.00000 3.05324 D60 3.08600 0.00000 0.00000 -0.00000 -0.00000 3.08599 D61 -1.10194 0.00000 0.00000 -0.00000 -0.00000 -1.10195 D62 0.98869 0.00000 0.00000 -0.00000 -0.00000 0.98869 D63 2.36177 0.00000 0.00000 0.00001 0.00001 2.36178 D64 -0.80796 0.00000 0.00000 0.00001 0.00001 -0.80795 D65 -1.77058 0.00000 0.00000 0.00001 0.00001 -1.77057 D66 1.34288 0.00000 0.00000 0.00001 0.00001 1.34288 D67 0.30147 0.00000 0.00000 0.00001 0.00001 0.30149 D68 -2.86825 0.00000 0.00000 0.00001 0.00001 -2.86825 D69 -0.01286 -0.00000 0.00000 -0.00000 -0.00000 -0.01286 D70 -3.13910 -0.00000 0.00000 -0.00000 -0.00000 -3.13910 D71 3.10336 -0.00000 0.00000 0.00000 0.00000 3.10336 D72 -0.02288 0.00000 0.00000 0.00000 0.00000 -0.02288 D73 2.86910 0.00000 0.00000 0.00004 0.00004 2.86914 D74 -0.27394 0.00000 0.00000 0.00004 0.00004 -0.27390 D75 -0.28863 0.00000 0.00000 0.00004 0.00004 -0.28859 D76 2.85151 0.00000 0.00000 0.00004 0.00004 2.85156 D77 3.12972 0.00000 0.00000 0.00000 0.00000 3.12972 D78 -0.03088 0.00000 0.00000 0.00000 0.00000 -0.03088 D79 -0.01044 -0.00000 0.00000 0.00000 0.00000 -0.01044 D80 3.11214 0.00000 0.00000 0.00000 0.00000 3.11215 D81 -3.13286 -0.00000 0.00000 -0.00000 -0.00000 -3.13287 D82 0.00039 0.00000 0.00000 -0.00000 -0.00000 0.00039 D83 0.00732 -0.00000 0.00000 -0.00000 -0.00000 0.00731 D84 3.14057 0.00000 0.00000 -0.00000 -0.00000 3.14057 D85 0.00632 0.00000 0.00000 -0.00000 -0.00000 0.00632 D86 3.13841 0.00000 0.00000 0.00000 0.00000 3.13841 D87 -3.11651 -0.00000 0.00000 -0.00000 -0.00000 -3.11651 D88 0.01558 -0.00000 0.00000 -0.00000 -0.00000 0.01558 D89 3.13927 -0.00000 0.00000 -0.00000 -0.00000 3.13927 D90 0.00104 -0.00000 0.00000 -0.00000 -0.00000 0.00104 D91 0.00714 -0.00000 0.00000 -0.00000 -0.00000 0.00714 D92 -3.13109 -0.00000 0.00000 -0.00000 -0.00000 -3.13109 D93 3.14085 -0.00000 0.00000 0.00000 0.00000 3.14085 D94 0.00279 -0.00000 0.00000 -0.00000 -0.00000 0.00278 D95 -0.00411 -0.00000 0.00000 0.00000 0.00000 -0.00411 D96 3.14101 -0.00000 0.00000 0.00000 0.00000 3.14101 D97 -0.00013 0.00000 0.00000 0.00000 0.00000 -0.00013 D98 -3.13335 -0.00000 0.00000 0.00000 0.00000 -3.13335 D99 3.13792 0.00000 0.00000 0.00000 0.00000 3.13792 D100 0.00470 -0.00000 0.00000 0.00000 0.00000 0.00470 D101 -3.12829 -0.00000 0.00000 0.00000 0.00000 -3.12829 D102 0.01275 -0.00000 0.00000 0.00000 0.00000 0.01275 D103 0.00008 0.00000 0.00000 0.00000 0.00000 0.00008 D104 3.14111 0.00000 0.00000 0.00000 0.00000 3.14111 D105 -0.01083 0.00000 0.00000 -0.00000 -0.00000 -0.01083 D106 3.12856 0.00000 0.00000 -0.00000 -0.00000 3.12856 D107 -3.13885 -0.00000 0.00000 -0.00000 -0.00000 -3.13886 D108 0.00054 -0.00000 0.00000 -0.00000 -0.00000 0.00053 D109 3.14109 0.00000 0.00000 -0.00000 -0.00000 3.14109 D110 -0.00063 0.00000 0.00000 -0.00000 -0.00000 -0.00063 D111 0.00006 -0.00000 0.00000 0.00000 0.00000 0.00006 D112 3.14153 -0.00000 0.00000 0.00000 0.00000 3.14153 D113 -3.14116 -0.00000 0.00000 -0.00000 -0.00000 -3.14116 D114 0.00016 -0.00000 0.00000 -0.00000 -0.00000 0.00016 D115 0.00055 -0.00000 0.00000 -0.00000 -0.00000 0.00055 D116 -3.14131 -0.00000 0.00000 -0.00000 -0.00000 -3.14131 D117 0.00006 0.00000 0.00000 0.00000 0.00000 0.00006 D118 -3.14080 0.00000 0.00000 0.00000 0.00000 -3.14080 D119 -3.14126 -0.00000 0.00000 0.00000 0.00000 -3.14126 D120 0.00106 -0.00000 0.00000 0.00000 0.00000 0.00106 D121 3.13882 0.00000 0.00000 0.00000 0.00000 3.13882 D122 -0.00061 0.00000 0.00000 0.00000 0.00000 -0.00061 D123 -0.00349 0.00000 0.00000 0.00000 0.00000 -0.00349 D124 3.14026 0.00000 0.00000 0.00000 0.00000 3.14026 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 0.000030 0.000004 NO Predicted change in Energy=-1.861543D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965008 7.977803 6.696179 2 9 0 -2.000553 10.814040 2.790448 3 9 0 2.384586 9.355868 -0.047434 4 8 0 1.084284 8.430105 4.473322 5 7 0 1.112239 11.209728 5.093613 6 7 0 2.117117 10.937272 5.953583 7 7 0 2.694607 12.634663 4.573012 8 7 0 -0.488046 7.380432 6.491701 9 7 0 3.764727 4.202477 11.976115 10 6 0 3.038863 11.816490 5.600991 11 6 0 1.474424 12.219241 4.280174 12 6 0 -0.110564 10.438700 5.111385 13 6 0 -0.053999 9.196426 4.179094 14 6 0 -1.351654 8.342119 4.377333 15 6 0 -1.365912 7.116381 3.454370 16 6 0 -1.473553 7.894173 5.808173 17 6 0 -2.183213 7.277916 8.052646 18 6 0 -0.863217 7.031635 7.771604 19 6 0 2.980870 4.684912 11.265100 20 6 0 0.124509 6.436285 8.682370 21 6 0 -0.109855 6.366541 10.063971 22 6 0 0.820449 5.791083 10.913778 23 6 0 2.016713 5.277026 10.391878 24 6 0 2.266439 5.348617 9.014416 25 6 0 1.326455 5.923460 8.173227 26 6 0 0.067772 9.647529 2.727445 27 6 0 1.184453 9.289979 1.969983 28 6 0 1.297009 9.716444 0.655298 29 6 0 0.330564 10.498859 0.042114 30 6 0 -0.788111 10.862857 0.785098 31 6 0 -0.898399 10.436322 2.098822 32 1 0 3.991826 11.872378 6.110060 33 1 0 0.826384 12.616669 3.511535 34 1 0 0.907644 7.989444 5.327672 35 1 0 -2.211412 8.975234 4.141371 36 1 0 -2.733408 7.070018 8.959111 37 1 0 -1.019857 6.780914 10.485374 38 1 0 0.631547 5.744479 11.980847 39 1 0 3.191786 4.951570 8.610895 40 1 0 1.515281 5.972398 7.106728 41 1 0 1.959302 8.679495 2.416375 42 1 0 0.452551 10.813418 -0.988216 43 1 0 -1.576567 11.472915 0.358254 44 1 0 -0.940306 11.089425 4.830625 45 1 0 -0.256489 10.114574 6.143209 46 1 0 -0.483931 6.497378 3.634076 47 1 0 -2.259258 6.513445 3.636412 48 1 0 -1.368453 7.423872 2.405821 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.922311 0.000000 3 F 8.717427 5.423034 0.000000 4 O 4.641383 4.246343 4.794274 0.000000 5 N 5.444034 3.892379 5.611241 2.848130 0.000000 6 N 5.927723 5.193825 6.211649 3.089305 1.350393 7 N 7.630559 5.341979 5.674075 4.503486 2.192111 8 N 2.556170 5.270352 7.410442 2.765481 4.379392 9 N 9.349874 12.701484 13.154010 9.019397 10.173795 10 C 7.209815 5.856601 6.195761 4.069352 2.082660 11 C 6.598139 4.033527 5.268348 3.814062 1.346097 12 C 4.088452 3.016569 5.831956 2.422651 1.445700 13 C 4.036673 2.886882 4.882178 1.403391 2.499969 14 C 2.848277 3.008266 5.879264 2.439416 3.847988 15 C 3.715976 3.810019 5.598587 2.961013 5.058047 16 C 1.737810 4.232023 7.163095 2.934550 4.264953 17 C 1.714948 6.342575 9.528588 4.981530 5.922418 18 C 2.543481 6.357046 8.779957 4.077639 5.341397 19 C 8.189727 11.584495 12.253442 7.984470 9.173454 20 C 3.983259 7.641687 9.478470 4.755268 6.053144 21 C 4.700010 8.732647 10.835074 6.077798 7.046590 22 C 6.074501 9.958746 11.631956 6.965164 7.957460 23 C 6.765348 10.226372 11.213899 6.770571 8.005413 24 C 6.297212 9.317502 9.909044 5.613786 7.145453 25 C 4.981832 7.997566 8.971083 4.475624 6.121645 26 C 5.266554 2.375434 3.626658 2.358708 3.021610 27 C 6.424699 3.624940 2.348326 2.648796 3.667112 28 C 7.594729 4.078909 1.344125 4.034505 4.686436 29 C 7.841754 3.617567 2.352329 4.948075 5.160814 30 C 6.928441 2.343892 3.609727 4.798660 4.721753 31 C 5.608108 1.354903 4.068389 3.687030 3.689119 32 H 7.994297 6.931703 6.843302 4.793950 3.124786 33 H 6.784961 3.429433 5.072187 4.303355 2.136391 34 H 4.107357 4.782621 5.739359 0.977393 3.235255 35 H 2.844261 2.291432 6.230102 3.356929 4.116599 36 H 2.449199 7.253081 10.608338 6.045404 6.846041 37 H 4.424269 8.742983 11.364888 6.579667 7.295980 38 H 6.771311 10.820898 12.680490 7.986269 8.805340 39 H 7.122523 9.757384 9.747619 5.801834 7.473977 40 H 4.925768 7.377863 7.961507 3.627797 5.625363 41 H 6.561853 4.514052 2.590116 2.249196 3.779841 42 H 8.875266 4.505112 2.596590 5.992301 6.130326 43 H 7.369727 2.555279 4.509679 5.768241 5.451841 44 H 4.154744 2.315660 6.152690 3.361341 2.072819 45 H 3.493943 3.843438 6.773107 2.724634 2.043143 46 H 4.209973 4.652464 5.472922 2.626607 5.185003 47 H 3.464765 4.390638 6.573841 3.943764 5.962005 48 H 4.611182 3.469975 4.882251 3.361991 5.264101 6 7 8 9 10 6 N 0.000000 7 N 2.262876 0.000000 8 N 4.441571 6.435650 0.000000 9 N 9.183843 11.271772 7.633104 0.000000 10 C 1.321727 1.358182 5.736817 9.957022 0.000000 11 C 2.203814 1.321808 5.670645 11.346432 2.086681 12 C 2.433194 3.602927 3.376502 10.051511 3.472307 13 C 3.300470 4.419444 2.972269 10.015774 4.295617 14 C 4.609963 5.902241 2.478147 10.052635 5.731076 15 C 5.742540 6.941946 3.172657 10.365059 6.789776 16 C 4.708982 6.432063 1.304747 8.894476 5.982425 17 C 6.024101 8.037146 2.306654 7.760794 7.340255 18 C 5.238472 7.367701 1.378609 6.862938 6.544664 19 C 8.249260 10.395409 6.487260 1.163064 9.107409 20 C 5.628113 7.868425 2.462858 5.393500 6.850910 21 C 6.538063 8.792325 3.732576 4.832375 7.715864 22 C 7.264168 9.515900 4.877802 3.510129 8.333822 23 C 7.193534 9.404975 5.090139 2.592299 8.170800 24 C 6.373700 8.543761 4.252005 3.511434 7.354012 25 C 5.539880 7.737805 2.871012 4.834140 6.654062 26 C 4.033760 4.385128 4.429253 11.351386 4.667873 27 C 4.410499 4.499248 5.185513 11.517950 4.796490 28 C 5.498621 5.081119 6.535057 12.831772 5.648375 29 C 6.191078 5.538899 7.210539 13.923300 6.322354 30 C 5.929513 5.442142 6.691983 13.795936 6.224787 31 C 4.919703 4.885081 5.366958 12.576426 5.447210 32 H 2.100819 2.150900 6.355508 9.658652 1.081856 33 H 3.232641 2.148794 6.166628 12.291526 3.146614 34 H 3.247196 5.033965 1.916718 8.167364 4.388973 35 H 5.086244 6.135696 3.322264 10.948821 6.145618 36 H 6.893217 8.925608 3.350540 7.716920 8.192990 37 H 6.903119 9.111512 4.073288 5.635857 8.104779 38 H 8.093202 10.325060 5.836142 3.492078 9.130556 39 H 6.636629 8.693768 4.891985 3.494869 7.497335 40 H 5.132439 7.224701 2.524705 5.648324 6.224304 41 H 4.199322 4.564549 4.928017 10.709430 4.598693 42 H 7.139657 6.266658 8.283675 14.924776 7.149323 43 H 6.725914 6.112019 7.453353 14.709296 6.993321 44 H 3.260678 3.958121 4.089052 10.982961 4.117752 45 H 2.519285 4.186328 2.765971 9.227451 3.748315 46 H 5.644309 6.975025 2.990956 9.638842 6.676211 47 H 6.640194 7.930151 3.470091 10.544174 7.749319 48 H 6.089318 6.953957 4.179882 11.327729 6.994901 11 12 13 14 15 11 C 0.000000 12 C 2.524565 0.000000 13 C 3.388762 1.554224 0.000000 14 C 4.798774 2.544560 1.566221 0.000000 15 C 5.898190 3.919107 2.563772 1.534438 0.000000 16 C 5.452666 2.969490 2.522875 1.504267 2.481318 17 C 7.212944 4.789306 4.818573 3.915603 4.673138 18 C 6.675770 4.387635 4.271683 3.671105 4.347228 19 C 10.383867 8.973921 8.931723 8.921169 9.263588 20 C 7.392171 5.369034 5.284860 4.934025 5.478674 21 C 8.379520 6.411754 6.530172 6.146774 6.769548 22 C 9.260324 7.492322 7.597170 7.345129 7.885389 23 C 9.265061 7.684516 7.632053 7.544232 7.934381 24 C 8.381277 6.840521 6.600788 6.599560 6.872633 25 C 7.403689 5.641568 5.345190 5.237460 5.562330 26 C 3.317128 2.518119 1.524994 2.537912 2.998430 27 C 3.741876 3.586785 2.534301 3.622929 3.665009 28 C 4.408537 4.728597 3.809564 4.770507 4.656853 29 C 4.714794 5.088784 4.354173 5.125965 5.095358 30 C 4.378858 4.399515 3.851639 4.424461 4.636264 31 C 3.683394 3.113876 2.564738 3.127737 3.616363 32 H 3.131471 4.458967 5.220924 6.634595 7.640521 33 H 1.081069 2.860235 3.594270 4.874960 5.921368 34 H 4.394278 2.661274 1.923745 2.476278 3.072549 35 H 4.912050 2.737923 2.169051 1.093480 2.154571 36 H 8.130978 5.747376 5.877875 4.951785 5.672246 37 H 8.619824 6.563991 6.821785 6.313130 7.047504 38 H 10.096205 8.353200 8.558812 8.276125 8.864128 39 H 8.632701 7.297992 6.942246 7.075431 7.214484 40 H 6.856685 5.154864 4.629043 4.613512 4.790584 41 H 4.029722 3.826516 2.725394 3.862850 3.818089 42 H 5.547657 6.136990 5.438046 6.176698 6.058999 43 H 5.024640 5.080455 4.701004 5.099556 5.348803 44 H 2.722206 1.091211 2.189402 2.814671 4.226144 45 H 3.300998 1.091336 2.177555 2.731171 4.177300 46 H 6.082131 4.225619 2.786888 2.169895 1.092406 47 H 6.849155 4.711693 3.515118 2.171810 1.093040 48 H 5.881387 4.241644 2.830941 2.174930 1.092708 16 17 18 19 20 16 C 0.000000 17 C 2.433321 0.000000 18 C 2.229695 1.371871 0.000000 19 C 7.740755 6.611451 5.699880 0.000000 20 C 3.597256 2.535839 1.469537 4.230437 0.000000 21 C 4.722833 3.029001 2.502969 3.717952 1.403073 22 C 5.979350 4.406669 3.774514 2.452440 2.424829 23 C 6.327856 5.207201 4.270654 1.429236 2.801202 24 C 5.545033 4.944351 3.764555 2.452855 2.425106 25 C 4.161398 3.763890 2.486768 3.718975 1.402459 26 C 3.865337 6.248181 5.757879 10.295886 6.765829 27 C 4.872882 7.237981 6.553767 10.527723 7.370427 28 C 6.127709 8.531069 7.906743 11.862530 8.750320 29 C 6.579261 8.992340 8.555219 12.914392 9.549921 30 C 5.874879 8.222857 7.968385 12.735881 9.099139 31 C 4.533498 6.861071 6.616160 11.495569 7.771084 32 H 6.766655 7.938125 7.054428 8.902592 7.150107 33 H 5.732908 7.627690 7.224648 11.299220 8.088716 34 H 2.431061 4.181526 3.166409 7.104312 3.778836 35 H 2.119283 4.263773 4.332874 9.803784 5.702935 36 H 3.492116 1.080562 2.215686 6.607517 2.940390 37 H 4.829223 2.742002 2.729826 4.583341 2.163138 38 H 6.866916 5.070016 4.648529 2.674751 3.408171 39 H 6.187047 5.883379 4.634019 2.675892 3.408471 40 H 3.783199 4.034601 2.687247 4.593216 2.152228 41 H 4.889327 7.133892 6.273797 9.762184 6.903706 42 H 7.643480 10.059037 9.631592 13.931789 10.620129 43 H 6.520708 8.784629 8.671309 13.631087 9.876853 44 H 3.383724 5.143330 5.012081 9.889180 6.133636 45 H 2.554148 3.924900 3.538968 8.136061 4.485790 46 H 2.767144 4.797975 4.189083 8.574521 5.085194 47 H 2.690778 4.482558 4.395140 9.433947 5.581217 48 H 3.436310 5.707168 5.403770 10.242331 6.526816 21 22 23 24 25 21 C 0.000000 22 C 1.385203 0.000000 23 C 2.411816 1.402741 0.000000 24 C 2.790073 2.427806 1.401745 0.000000 25 C 2.415414 2.790016 2.411793 1.386223 0.000000 26 C 8.038722 9.080459 9.035662 7.927218 6.716361 27 C 8.702549 9.610735 9.366149 8.144265 7.059309 28 C 10.085845 10.994180 10.725083 9.481169 8.420621 29 C 10.849316 11.857328 11.714446 10.524961 9.383020 30 C 10.333169 11.441176 11.461185 10.366233 9.135288 31 C 8.979338 10.111188 10.192693 9.150212 7.887603 32 H 7.922842 8.373499 8.107632 7.346543 6.837432 33 H 9.103574 10.068856 10.130467 9.229303 8.171933 34 H 5.108977 6.003746 5.850934 4.734170 3.541310 35 H 6.804339 8.074435 8.403727 7.546527 6.171361 36 H 2.932342 4.252798 5.275537 5.288171 4.291235 37 H 1.085076 2.133078 3.389864 3.874911 3.403885 38 H 2.147335 1.084662 2.159171 3.410175 3.874649 39 H 3.874843 3.410468 2.158384 1.084778 2.148391 40 H 3.397309 3.874183 3.395171 2.143039 1.084191 41 H 8.253296 9.046865 8.671144 7.397515 6.413857 42 H 11.926520 12.923493 12.751658 11.541529 10.421489 43 H 11.064685 12.224892 12.327786 11.278513 10.014879 44 H 7.098112 8.256963 8.570617 7.793856 6.557316 45 H 5.426014 6.527687 6.827921 6.109283 4.918548 46 H 6.442096 7.429287 7.308239 6.150792 4.920444 47 H 6.779014 7.935140 8.090054 7.124723 5.812754 48 H 7.832578 8.935470 8.935625 7.822573 6.540392 26 27 28 29 30 26 C 0.000000 27 C 1.395910 0.000000 28 C 2.410304 1.386701 0.000000 29 C 2.829280 2.430473 1.386428 0.000000 30 C 2.445868 2.787276 2.383030 1.391386 0.000000 31 C 1.396728 2.380961 2.724299 2.396730 1.385629 32 H 5.638283 5.629420 6.454807 7.218821 7.226489 33 H 3.163239 3.683947 4.097668 4.094856 3.621589 34 H 3.196218 3.611383 4.996521 5.879397 5.636228 35 H 2.765113 4.043005 5.001112 5.058358 4.105298 36 H 7.302317 8.314191 9.602143 10.032832 9.218693 37 H 8.341815 9.146927 10.517396 11.167293 10.526696 38 H 10.058682 10.634550 12.020292 12.854107 12.391853 39 H 8.150244 8.182475 9.464974 10.601086 10.584233 40 H 5.897456 6.123883 7.462337 8.473557 8.317765 41 H 2.147496 1.082750 2.148322 3.405875 3.869937 42 H 3.913246 3.406977 2.148860 1.084163 2.164793 43 H 3.413056 3.871190 3.380956 2.164689 1.084449 44 H 2.742016 3.991977 4.931938 4.989361 4.054724 45 H 3.462762 4.491334 5.717433 6.141309 5.436166 46 H 3.324125 3.653947 4.733630 5.438515 5.221744 47 H 4.007964 4.727078 5.638553 5.959000 5.404780 48 H 2.666615 3.192121 3.927456 4.234302 3.845798 31 32 33 34 35 31 C 0.000000 32 H 6.485876 0.000000 33 H 3.118421 4.162490 0.000000 34 H 4.435592 5.020108 4.971536 0.000000 35 H 2.833864 7.123857 4.783822 3.479599 0.000000 36 H 7.858932 8.741197 8.550646 5.223979 5.207010 37 H 9.149372 8.377550 9.278959 5.637171 6.817714 38 H 11.045747 9.127363 10.908446 7.027150 8.943019 39 H 9.445592 7.402150 9.505385 5.022503 8.084620 40 H 7.129628 6.475831 7.585930 2.757306 5.630152 41 H 3.369531 5.288570 4.240781 3.171404 4.523044 42 H 3.390734 8.002087 4.862019 6.933425 6.065335 43 H 2.136356 8.015600 4.126200 6.557514 4.577490 44 H 2.809101 5.155181 2.682101 3.643056 2.561364 45 H 4.107631 4.597734 3.789301 2.556655 3.021121 46 H 4.247831 7.419806 6.259207 2.651605 3.062893 47 H 4.427762 8.597275 6.840038 3.881778 2.513499 48 H 3.064319 7.889435 5.745003 3.746692 2.475770 36 37 38 39 40 36 H 0.000000 37 H 2.312859 0.000000 38 H 4.712840 2.457188 0.000000 39 H 6.302143 4.959648 4.305822 0.000000 40 H 4.763135 4.300683 4.958827 2.472909 0.000000 41 H 8.210928 8.808448 10.092392 7.334066 5.433686 42 H 11.095616 12.250402 13.925616 11.576166 9.491733 43 H 9.731317 11.175123 13.144406 11.548646 9.238892 44 H 6.034505 7.109556 9.064483 8.308905 6.115106 45 H 4.830502 5.527243 7.346043 6.681069 4.607077 46 H 5.808964 6.878073 8.454568 6.377236 4.041257 47 H 5.372682 6.965338 8.864404 7.543130 5.155867 48 H 6.703277 8.112588 9.924791 8.087707 5.702738 41 42 43 44 45 41 H 0.000000 42 H 4.291290 0.000000 43 H 4.953930 2.522942 0.000000 44 H 4.477063 5.989586 4.533651 0.000000 45 H 4.567108 7.200580 6.087151 1.772235 0.000000 46 H 3.494827 6.393027 6.056471 4.767274 4.408127 47 H 4.896581 6.872472 5.984040 4.909722 4.823198 48 H 3.556775 5.130748 4.542091 4.415797 4.737553 46 47 48 46 H 0.000000 47 H 1.775401 0.000000 48 H 1.774650 1.771091 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2295883 0.0722157 0.0655256 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2351519481 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-53453.chk" B after Tr= -0.000021 -0.000010 0.000015 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40649283. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1910. Iteration 1 A*A^-1 deviation from orthogonality is 3.16D-15 for 3286 3024. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1910. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 3118 1481. Error on total polarization charges = 0.00935 SCF Done: E(RAPF) = -1794.20712089 A.U. after 4 cycles NFock= 4 Conv=0.35D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000095 0.000000283 -0.000000105 2 9 0.000000331 0.000000756 0.000000535 3 9 0.000000033 0.000000689 0.000000037 4 8 0.000000019 -0.000000038 0.000000021 5 7 0.000000222 0.000000087 0.000000394 6 7 0.000000484 -0.000000375 0.000000251 7 7 0.000000589 -0.000000158 0.000000744 8 7 -0.000000370 0.000000094 -0.000000333 9 7 -0.000000519 -0.000001614 -0.000000931 10 6 0.000000514 -0.000000353 0.000000600 11 6 0.000000576 -0.000000074 0.000000681 12 6 0.000000124 -0.000000047 0.000000391 13 6 -0.000000016 0.000000473 -0.000000026 14 6 -0.000000069 0.000000546 0.000000048 15 6 -0.000000164 0.000000559 -0.000000210 16 6 0.000000258 0.000000076 -0.000000085 17 6 -0.000000210 -0.000000118 -0.000000045 18 6 -0.000000160 -0.000000262 -0.000000317 19 6 -0.000000341 -0.000001440 -0.000000708 20 6 -0.000000184 -0.000000597 -0.000000209 21 6 -0.000000174 -0.000000744 -0.000000329 22 6 -0.000000088 -0.000001109 -0.000000555 23 6 -0.000000449 -0.000001064 -0.000000655 24 6 -0.000000372 -0.000000928 -0.000000537 25 6 -0.000000204 -0.000000705 -0.000000494 26 6 -0.000000014 0.000000559 0.000000201 27 6 -0.000000053 0.000000560 0.000000145 28 6 0.000000045 0.000000652 0.000000366 29 6 0.000000113 0.000001013 0.000000265 30 6 0.000000219 0.000001000 0.000000403 31 6 0.000000279 0.000000666 0.000000598 32 1 0.000000476 -0.000000604 0.000000496 33 1 0.000000505 0.000000278 0.000000684 34 1 -0.000000058 -0.000000059 -0.000000082 35 1 -0.000000010 0.000000584 0.000000113 36 1 -0.000000065 -0.000000207 -0.000000136 37 1 -0.000000131 -0.000000664 -0.000000286 38 1 -0.000000209 -0.000001200 -0.000000515 39 1 -0.000000443 -0.000000982 -0.000000707 40 1 -0.000000355 -0.000000451 -0.000000522 41 1 -0.000000055 0.000000340 -0.000000072 42 1 0.000000155 0.000001141 0.000000382 43 1 0.000000261 0.000001194 0.000000580 44 1 0.000000344 0.000000339 0.000000390 45 1 0.000000240 -0.000000056 0.000000302 46 1 -0.000000390 0.000000453 -0.000000362 47 1 -0.000000357 0.000000704 -0.000000277 48 1 -0.000000233 0.000000802 -0.000000127 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001614 RMS 0.000000502 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000335 RMS 0.000000063 Search for a local minimum. Step number 166 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 166 DE= -1.46D-11 DEPred=-1.86D-11 R= 7.82D-01 Trust test= 7.82D-01 RLast= 9.00D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 0 ITU= 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 -1 ITU= -1 0 -1 0 0 -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 ITU= 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 -1 -1 0 0 -1 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 Eigenvalues --- 0.00222 0.00286 0.00302 0.00402 0.00504 Eigenvalues --- 0.00813 0.00948 0.01268 0.01473 0.01637 Eigenvalues --- 0.01795 0.01929 0.02049 0.02068 0.02079 Eigenvalues --- 0.02129 0.02143 0.02154 0.02175 0.02186 Eigenvalues --- 0.02195 0.02202 0.02213 0.02229 0.02234 Eigenvalues --- 0.02255 0.02268 0.02290 0.02305 0.02413 Eigenvalues --- 0.02476 0.02502 0.03123 0.04586 0.04694 Eigenvalues --- 0.04884 0.05088 0.05497 0.05563 0.05582 Eigenvalues --- 0.05801 0.06104 0.06284 0.06627 0.07318 Eigenvalues --- 0.07400 0.08459 0.08638 0.09900 0.12600 Eigenvalues --- 0.15078 0.15507 0.15784 0.15944 0.15959 Eigenvalues --- 0.15994 0.16001 0.16002 0.16011 0.16021 Eigenvalues --- 0.16026 0.16121 0.16191 0.16967 0.18637 Eigenvalues --- 0.19119 0.19349 0.20690 0.21998 0.22062 Eigenvalues --- 0.22355 0.22818 0.23015 0.23409 0.23760 Eigenvalues --- 0.23982 0.24477 0.24678 0.24852 0.24981 Eigenvalues --- 0.25087 0.25173 0.25808 0.26404 0.26583 Eigenvalues --- 0.27226 0.28521 0.29405 0.30088 0.31096 Eigenvalues --- 0.32188 0.33623 0.34445 0.34502 0.34532 Eigenvalues --- 0.34671 0.34741 0.34816 0.34997 0.35354 Eigenvalues --- 0.35415 0.35439 0.35466 0.35496 0.35577 Eigenvalues --- 0.35686 0.35982 0.36126 0.36543 0.37110 Eigenvalues --- 0.39627 0.40892 0.41299 0.42137 0.42340 Eigenvalues --- 0.42872 0.44216 0.45320 0.45568 0.46570 Eigenvalues --- 0.46785 0.46879 0.47225 0.47366 0.47549 Eigenvalues --- 0.47935 0.48504 0.49181 0.51298 0.51475 Eigenvalues --- 0.52637 0.53756 0.54057 0.56218 0.59269 Eigenvalues --- 0.65091 0.67583 1.26679 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 166 165 164 163 162 161 160 159 158 157 RFO step: Lambda=-4.96319360D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.21648120D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002380 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28399 0.00000 0.00000 0.00000 0.00000 3.28399 R2 3.24078 0.00000 0.00000 0.00000 0.00000 3.24078 R3 2.56039 -0.00000 0.00000 -0.00000 -0.00000 2.56039 R4 2.54003 0.00000 0.00000 0.00000 0.00000 2.54003 R5 2.65202 0.00000 0.00000 0.00000 0.00000 2.65202 R6 1.84701 0.00000 0.00000 0.00000 0.00000 1.84701 R7 2.55187 0.00000 0.00000 0.00000 0.00000 2.55187 R8 2.54376 -0.00000 0.00000 -0.00000 -0.00000 2.54375 R9 2.73198 0.00000 0.00000 0.00000 0.00000 2.73198 R10 2.49770 0.00000 0.00000 -0.00000 -0.00000 2.49770 R11 2.56659 -0.00000 0.00000 -0.00000 -0.00000 2.56659 R12 2.49785 0.00000 0.00000 0.00000 0.00000 2.49785 R13 2.46561 -0.00000 0.00000 -0.00000 -0.00000 2.46561 R14 2.60519 0.00000 0.00000 -0.00000 -0.00000 2.60519 R15 2.19787 -0.00000 0.00000 -0.00000 -0.00000 2.19787 R16 2.04441 -0.00000 0.00000 -0.00000 -0.00000 2.04441 R17 2.04293 0.00000 0.00000 0.00000 0.00000 2.04293 R18 2.93706 -0.00000 0.00000 -0.00000 -0.00000 2.93706 R19 2.06209 0.00000 0.00000 0.00000 0.00000 2.06209 R20 2.06233 0.00000 0.00000 0.00000 0.00000 2.06233 R21 2.95973 -0.00000 0.00000 0.00000 0.00000 2.95973 R22 2.88182 -0.00000 0.00000 -0.00000 -0.00000 2.88182 R23 2.89967 -0.00000 0.00000 -0.00000 -0.00000 2.89967 R24 2.84265 -0.00000 0.00000 -0.00000 -0.00000 2.84265 R25 2.06638 0.00000 0.00000 0.00000 0.00000 2.06638 R26 2.06435 -0.00000 0.00000 -0.00000 -0.00000 2.06435 R27 2.06555 0.00000 0.00000 0.00000 0.00000 2.06555 R28 2.06492 -0.00000 0.00000 -0.00000 -0.00000 2.06492 R29 2.59246 0.00000 0.00000 -0.00000 -0.00000 2.59246 R30 2.04197 0.00000 0.00000 0.00000 0.00000 2.04197 R31 2.77702 0.00000 0.00000 0.00000 0.00000 2.77702 R32 2.70086 -0.00000 0.00000 0.00000 0.00000 2.70086 R33 2.65142 0.00000 0.00000 -0.00000 -0.00000 2.65142 R34 2.65026 0.00000 0.00000 0.00000 0.00000 2.65026 R35 2.61765 0.00000 0.00000 0.00000 0.00000 2.61765 R36 2.05050 0.00000 0.00000 0.00000 0.00000 2.05050 R37 2.65080 -0.00000 0.00000 -0.00000 -0.00000 2.65080 R38 2.04971 -0.00000 0.00000 -0.00000 -0.00000 2.04971 R39 2.64891 -0.00000 0.00000 -0.00000 -0.00000 2.64891 R40 2.61958 -0.00000 0.00000 -0.00000 -0.00000 2.61958 R41 2.04993 -0.00000 0.00000 -0.00000 -0.00000 2.04993 R42 2.04882 0.00000 0.00000 0.00000 0.00000 2.04882 R43 2.63789 -0.00000 0.00000 -0.00000 -0.00000 2.63789 R44 2.63943 -0.00000 0.00000 -0.00000 -0.00000 2.63943 R45 2.62049 -0.00000 0.00000 -0.00000 -0.00000 2.62049 R46 2.04610 -0.00000 0.00000 -0.00000 -0.00000 2.04610 R47 2.61997 0.00000 0.00000 0.00000 0.00000 2.61997 R48 2.62934 0.00000 0.00000 -0.00000 -0.00000 2.62934 R49 2.04877 0.00000 0.00000 0.00000 0.00000 2.04877 R50 2.61846 0.00000 0.00000 0.00000 0.00000 2.61846 R51 2.04931 0.00000 0.00000 0.00000 0.00000 2.04931 A1 1.56409 0.00000 0.00000 -0.00000 -0.00000 1.56409 A2 1.85758 0.00000 0.00000 0.00000 0.00000 1.85758 A3 1.91338 -0.00000 0.00000 -0.00000 -0.00000 1.91338 A4 2.11061 0.00000 0.00000 0.00000 0.00000 2.11061 A5 2.25878 0.00000 0.00000 0.00000 0.00000 2.25878 A6 1.78733 0.00000 0.00000 0.00000 0.00000 1.78734 A7 1.78476 0.00000 0.00000 -0.00000 -0.00000 1.78476 A8 1.96107 0.00000 0.00000 0.00000 0.00000 1.96107 A9 2.01072 -0.00000 0.00000 -0.00000 -0.00000 2.01072 A10 2.12132 0.00000 0.00000 0.00000 0.00000 2.12132 A11 2.15113 0.00000 0.00000 -0.00000 -0.00000 2.15113 A12 1.92858 0.00000 0.00000 0.00000 0.00000 1.92858 A13 2.14607 -0.00000 0.00000 -0.00000 -0.00000 2.14607 A14 2.20848 -0.00000 0.00000 -0.00000 -0.00000 2.20848 A15 1.96939 0.00000 0.00000 0.00000 0.00000 1.96939 A16 1.89858 -0.00000 0.00000 -0.00000 -0.00000 1.89858 A17 1.85784 -0.00000 0.00000 0.00000 0.00000 1.85784 A18 1.92835 -0.00000 0.00000 -0.00000 -0.00000 1.92835 A19 1.91199 -0.00000 0.00000 0.00000 0.00000 1.91199 A20 1.89515 0.00000 0.00000 0.00000 0.00000 1.89515 A21 1.91794 0.00000 0.00000 0.00000 0.00000 1.91794 A22 1.92584 0.00000 0.00000 -0.00000 -0.00000 1.92584 A23 1.87165 0.00000 0.00000 0.00000 0.00000 1.87165 A24 1.90700 -0.00000 0.00000 -0.00000 -0.00000 1.90699 A25 1.91502 -0.00000 0.00000 -0.00000 -0.00000 1.91502 A26 1.92623 0.00000 0.00000 -0.00000 -0.00000 1.92623 A27 1.94689 0.00000 0.00000 0.00000 0.00000 1.94689 A28 1.92833 -0.00000 0.00000 -0.00000 -0.00000 1.92833 A29 1.88421 -0.00000 0.00000 0.00000 0.00000 1.88421 A30 1.91082 -0.00000 0.00000 0.00000 0.00000 1.91082 A31 1.90224 -0.00000 0.00000 -0.00000 -0.00000 1.90224 A32 1.89015 0.00000 0.00000 0.00000 0.00000 1.89015 A33 1.92431 0.00000 0.00000 0.00000 0.00000 1.92431 A34 1.92629 -0.00000 0.00000 -0.00000 -0.00000 1.92629 A35 1.93096 -0.00000 0.00000 -0.00000 -0.00000 1.93095 A36 1.89643 -0.00000 0.00000 0.00000 0.00000 1.89643 A37 1.89567 -0.00000 0.00000 0.00000 0.00000 1.89567 A38 1.88930 0.00000 0.00000 0.00000 0.00000 1.88930 A39 1.98177 -0.00000 0.00000 -0.00000 -0.00000 1.98177 A40 2.14274 -0.00000 0.00000 -0.00000 -0.00000 2.14274 A41 2.15838 0.00000 0.00000 0.00000 0.00000 2.15838 A42 1.92822 -0.00000 0.00000 -0.00000 -0.00000 1.92822 A43 2.10590 0.00000 0.00000 0.00000 0.00000 2.10590 A44 2.24880 -0.00000 0.00000 -0.00000 -0.00000 2.24879 A45 1.98955 -0.00000 0.00000 0.00000 0.00000 1.98955 A46 2.08860 0.00000 0.00000 0.00000 0.00000 2.08860 A47 2.20493 -0.00000 0.00000 -0.00000 -0.00000 2.20493 A48 2.11548 0.00000 0.00000 0.00000 0.00000 2.11548 A49 2.09345 -0.00000 0.00000 -0.00000 -0.00000 2.09345 A50 2.07426 -0.00000 0.00000 0.00000 0.00000 2.07426 A51 2.10897 -0.00000 0.00000 -0.00000 -0.00000 2.10897 A52 2.09847 -0.00000 0.00000 -0.00000 -0.00000 2.09847 A53 2.07559 0.00000 0.00000 0.00000 0.00000 2.07560 A54 2.09063 0.00000 0.00000 -0.00000 -0.00000 2.09063 A55 2.09951 -0.00000 0.00000 0.00000 0.00000 2.09951 A56 2.09301 -0.00000 0.00000 -0.00000 -0.00000 2.09301 A57 2.09417 -0.00000 0.00000 -0.00000 -0.00000 2.09417 A58 2.09597 -0.00000 0.00000 -0.00000 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0.00000 0.00000 0.00000 2.12003 A78 2.08259 -0.00000 0.00000 -0.00000 -0.00000 2.08259 A79 2.11945 0.00000 0.00000 0.00000 0.00000 2.11945 A80 2.08114 0.00000 0.00000 -0.00000 -0.00000 2.08114 A81 2.08334 -0.00000 0.00000 -0.00000 -0.00000 2.08334 A82 2.05206 0.00000 0.00000 0.00000 0.00000 2.05206 A83 2.14778 0.00000 0.00000 0.00000 0.00000 2.14778 A84 3.14103 -0.00000 0.00000 0.00000 0.00000 3.14103 A85 3.14245 0.00000 0.00000 0.00000 0.00000 3.14245 D1 0.00082 0.00000 0.00000 0.00000 0.00000 0.00082 D2 3.11686 0.00000 0.00000 0.00000 0.00000 3.11687 D3 0.00676 -0.00000 0.00000 -0.00000 -0.00000 0.00676 D4 -3.11186 -0.00000 0.00000 0.00000 0.00000 -3.11186 D5 1.27052 -0.00000 0.00000 0.00000 0.00000 1.27052 D6 -0.83348 0.00000 0.00000 0.00000 0.00000 -0.83348 D7 -2.93207 -0.00000 0.00000 0.00000 0.00000 -2.93207 D8 0.00186 0.00000 0.00000 0.00000 0.00000 0.00187 D9 3.11518 0.00000 0.00000 0.00000 0.00000 3.11518 D10 -0.00285 -0.00000 0.00000 -0.00000 -0.00000 -0.00285 D11 -3.13384 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D121 3.13882 -0.00000 0.00000 -0.00000 -0.00000 3.13882 D122 -0.00061 -0.00000 0.00000 -0.00000 -0.00000 -0.00061 D123 -0.00349 -0.00000 0.00000 -0.00000 -0.00000 -0.00349 D124 3.14026 -0.00000 0.00000 -0.00000 -0.00000 3.14026 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000153 0.000006 NO RMS Displacement 0.000024 0.000004 NO Predicted change in Energy=-1.236793D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965002 7.977808 6.696178 2 9 0 -2.000555 10.814031 2.790447 3 9 0 2.384592 9.355880 -0.047434 4 8 0 1.084289 8.430110 4.473324 5 7 0 1.112231 11.209734 5.093615 6 7 0 2.117106 10.937281 5.953590 7 7 0 2.694594 12.634678 4.573027 8 7 0 -0.488042 7.380428 6.491698 9 7 0 3.764719 4.202458 11.976112 10 6 0 3.038849 11.816506 5.601006 11 6 0 1.474415 12.219250 4.280180 12 6 0 -0.110570 10.438701 5.111381 13 6 0 -0.053997 9.196426 4.179092 14 6 0 -1.351649 8.342115 4.377330 15 6 0 -1.365900 7.116376 3.454368 16 6 0 -1.473549 7.894170 5.808170 17 6 0 -2.183208 7.277923 8.052647 18 6 0 -0.863212 7.031637 7.771602 19 6 0 2.980864 4.684897 11.265097 20 6 0 0.124512 6.436284 8.682369 21 6 0 -0.109834 6.366580 10.063975 22 6 0 0.820468 5.791117 10.913781 23 6 0 2.016710 5.277017 10.391875 24 6 0 2.266419 5.348570 9.014408 25 6 0 1.326438 5.923418 8.173220 26 6 0 0.067775 9.647529 2.727444 27 6 0 1.184458 9.289985 1.969983 28 6 0 1.297012 9.716450 0.655298 29 6 0 0.330564 10.498859 0.042113 30 6 0 -0.788113 10.862853 0.785097 31 6 0 -0.898400 10.436317 2.098821 32 1 0 3.991808 11.872398 6.110081 33 1 0 0.826376 12.616676 3.511539 34 1 0 0.907649 7.989448 5.327673 35 1 0 -2.211410 8.975225 4.141364 36 1 0 -2.733400 7.070027 8.959113 37 1 0 -1.019819 6.780987 10.485381 38 1 0 0.631581 5.744543 11.980854 39 1 0 3.191750 4.951489 8.610884 40 1 0 1.515249 5.972327 7.106717 41 1 0 1.959310 8.679504 2.416375 42 1 0 0.452550 10.813419 -0.988217 43 1 0 -1.576572 11.472907 0.358252 44 1 0 -0.940312 11.089424 4.830615 45 1 0 -0.256501 10.114576 6.143205 46 1 0 -0.483918 6.497374 3.634078 47 1 0 -2.259245 6.513438 3.636407 48 1 0 -1.368437 7.423866 2.405819 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.922301 0.000000 3 F 8.717427 5.423033 0.000000 4 O 4.641380 4.246341 4.794277 0.000000 5 N 5.444022 3.892377 5.611245 2.848131 0.000000 6 N 5.927709 5.193823 6.211655 3.089304 1.350393 7 N 7.630546 5.341982 5.674088 4.503489 2.192111 8 N 2.556170 5.270349 7.410444 2.765482 4.379394 9 N 9.349873 12.701485 13.154017 9.019400 10.173808 10 C 7.209800 5.856602 6.195773 4.069354 2.082660 11 C 6.598128 4.033530 5.268354 3.814064 1.346097 12 C 4.088441 3.016563 5.831956 2.422652 1.445700 13 C 4.036669 2.886879 4.882178 1.403391 2.499969 14 C 2.848277 3.008263 5.879264 2.439416 3.847987 15 C 3.715982 3.810017 5.598587 2.961013 5.058048 16 C 1.737811 4.232018 7.163096 2.934549 4.264951 17 C 1.714949 6.342567 9.528589 4.981528 5.922408 18 C 2.543481 6.357040 8.779958 4.077638 5.341393 19 C 8.189726 11.584495 12.253448 7.984473 9.173466 20 C 3.983259 7.641683 9.478473 4.755268 6.053145 21 C 4.700011 8.732632 10.835067 6.077785 7.046564 22 C 6.074502 9.958734 11.631950 6.965154 7.957441 23 C 6.765347 10.226371 11.213904 6.770573 8.005422 24 C 6.297210 9.317512 9.909061 5.613802 7.145489 25 C 4.981830 7.997576 8.971100 4.475642 6.121681 26 C 5.266550 2.375434 3.626658 2.358709 3.021611 27 C 6.424697 3.624939 2.348326 2.648798 3.667115 28 C 7.594727 4.078909 1.344125 4.034507 4.686438 29 C 7.841749 3.617567 2.352329 4.948076 5.160816 30 C 6.928435 2.343892 3.609727 4.798661 4.721755 31 C 5.608101 1.354903 4.068389 3.687029 3.689119 32 H 7.994282 6.931704 6.843317 4.793953 3.124786 33 H 6.784952 3.429438 5.072191 4.303358 2.136391 34 H 4.107355 4.782618 5.739362 0.977393 3.235256 35 H 2.844260 2.291428 6.230101 3.356930 4.116600 36 H 2.449201 7.253073 10.608339 6.045402 6.846030 37 H 4.424271 8.742956 11.364870 6.579643 7.295928 38 H 6.771314 10.820879 12.680478 7.986252 8.805305 39 H 7.122521 9.757403 9.747647 5.801861 7.474035 40 H 4.925763 7.377883 7.961536 3.627834 5.625427 41 H 6.561855 4.514052 2.590116 2.249200 3.779844 42 H 8.875262 4.505112 2.596590 5.992303 6.130329 43 H 7.369719 2.555279 4.509679 5.768241 5.451842 44 H 4.154737 2.315651 6.152684 3.361341 2.072819 45 H 3.493928 3.843430 6.773109 2.724637 2.043144 46 H 4.209978 4.652464 5.472928 2.626609 5.185005 47 H 3.464775 4.390634 6.573841 3.943765 5.962004 48 H 4.611187 3.469976 4.882249 3.361989 5.264101 6 7 8 9 10 6 N 0.000000 7 N 2.262875 0.000000 8 N 4.441571 6.435652 0.000000 9 N 9.183858 11.271787 7.633104 0.000000 10 C 1.321727 1.358182 5.736817 9.957037 0.000000 11 C 2.203814 1.321808 5.670648 11.346445 2.086681 12 C 2.433195 3.602928 3.376505 10.051523 3.472307 13 C 3.300470 4.419447 2.972270 10.015779 4.295620 14 C 4.609961 5.902244 2.478146 10.052635 5.731077 15 C 5.742539 6.941950 3.172654 10.365052 6.789778 16 C 4.708978 6.432061 1.304747 8.894475 5.982421 17 C 6.024088 8.037134 2.306655 7.760792 7.340241 18 C 5.238465 7.367696 1.378609 6.862937 6.544657 19 C 8.249272 10.395421 6.487260 1.163064 9.107422 20 C 5.628111 7.868425 2.462858 5.393499 6.850908 21 C 6.538030 8.792291 3.732573 4.832375 7.715827 22 C 7.264143 9.515873 4.877800 3.510128 8.333793 23 C 7.193542 9.404983 5.090139 2.592299 8.170808 24 C 6.373742 8.543804 4.252008 3.511433 7.354057 25 C 5.539922 7.737846 2.871016 4.834140 6.654105 26 C 4.033761 4.385135 4.429253 11.351390 4.667879 27 C 4.410503 4.499258 5.185515 11.517955 4.796499 28 C 5.498626 5.081131 6.535058 12.831778 5.648386 29 C 6.191083 5.538912 7.210539 13.923305 6.322365 30 C 5.929516 5.442153 6.691982 13.795940 6.224795 31 C 4.919703 4.885088 5.366956 12.576429 5.447214 32 H 2.100819 2.150900 6.355508 9.658669 1.081856 33 H 3.232641 2.148794 6.166631 12.291539 3.146614 34 H 3.247195 5.033968 1.916719 8.167367 4.388974 35 H 5.086243 6.135699 3.322265 10.948822 6.145620 36 H 6.893202 8.925593 3.350540 7.716916 8.192972 37 H 6.903057 9.111448 4.073281 5.635858 8.104711 38 H 8.093159 10.325013 5.836139 3.492077 9.130506 39 H 6.636699 8.693840 4.891990 3.494868 7.497413 40 H 5.132514 7.224774 2.524712 5.648324 6.224383 41 H 4.199327 4.564558 4.928021 10.709436 4.598702 42 H 7.139662 6.266673 8.283675 14.924782 7.149335 43 H 6.725917 6.112029 7.453351 14.709299 6.993328 44 H 3.260679 3.958119 4.089057 10.982975 4.117751 45 H 2.519287 4.186327 2.765976 9.227467 3.748316 46 H 5.644310 6.975032 2.990951 9.638832 6.676215 47 H 6.640193 7.930155 3.470089 10.544167 7.749321 48 H 6.089316 6.953961 4.179879 11.327721 6.994904 11 12 13 14 15 11 C 0.000000 12 C 2.524565 0.000000 13 C 3.388765 1.554223 0.000000 14 C 4.798776 2.544559 1.566221 0.000000 15 C 5.898193 3.919106 2.563772 1.534438 0.000000 16 C 5.452665 2.969489 2.522874 1.504266 2.481318 17 C 7.212934 4.789299 4.818570 3.915603 4.673143 18 C 6.675767 4.387634 4.271682 3.671104 4.347228 19 C 10.383879 8.973931 8.931727 8.921169 9.263582 20 C 7.392171 5.369037 5.284861 4.934025 5.478672 21 C 8.379491 6.411736 6.530161 6.146770 6.769550 22 C 9.260303 7.492310 7.597161 7.345126 7.885390 23 C 9.265069 7.684525 7.632056 7.544231 7.934375 24 C 8.381314 6.840550 6.600804 6.599562 6.872622 25 C 7.403726 5.641598 5.345207 5.237463 5.562319 26 C 3.317133 2.518117 1.524993 2.537911 2.998430 27 C 3.741882 3.586785 2.534302 3.622929 3.665010 28 C 4.408543 4.728596 3.809564 4.770506 4.656853 29 C 4.714802 5.088782 4.354173 5.125963 5.095358 30 C 4.378865 4.399512 3.851637 4.424459 4.636263 31 C 3.683399 3.113872 2.564737 3.127734 3.616362 32 H 3.131471 4.458968 5.220927 6.634595 7.640523 33 H 1.081069 2.860235 3.594273 4.874963 5.921373 34 H 4.394280 2.661276 1.923746 2.476278 3.072548 35 H 4.912053 2.737923 2.169051 1.093480 2.154570 36 H 8.130967 5.747368 5.877872 4.951786 5.672251 37 H 8.619769 6.563952 6.821762 6.313122 7.047510 38 H 10.096167 8.353177 8.558797 8.276120 8.864132 39 H 8.632762 7.298036 6.942272 7.075436 7.214469 40 H 6.856750 5.154914 4.629075 4.613518 4.790566 41 H 4.029726 3.826517 2.725396 3.862852 3.818092 42 H 5.547665 6.136988 5.438046 6.176696 6.058998 43 H 5.024646 5.080451 4.701002 5.099553 5.348802 44 H 2.722204 1.091211 2.189401 2.814671 4.226144 45 H 3.300998 1.091336 2.177555 2.731169 4.177298 46 H 6.082136 4.225621 2.786890 2.169896 1.092406 47 H 6.849157 4.711692 3.515118 2.171809 1.093040 48 H 5.881390 4.241642 2.830940 2.174930 1.092708 16 17 18 19 20 16 C 0.000000 17 C 2.433321 0.000000 18 C 2.229695 1.371871 0.000000 19 C 7.740755 6.611449 5.699879 0.000000 20 C 3.597256 2.535839 1.469538 4.230436 0.000000 21 C 4.722831 3.029005 2.502969 3.717952 1.403073 22 C 5.979349 4.406671 3.774514 2.452439 2.424829 23 C 6.327855 5.207200 4.270653 1.429236 2.801201 24 C 5.545034 4.944347 3.764555 2.452855 2.425106 25 C 4.161400 3.763886 2.486768 3.718974 1.402459 26 C 3.865336 6.248179 5.757878 10.295889 6.765829 27 C 4.872882 7.237980 6.553768 10.527728 7.370428 28 C 6.127708 8.531068 7.906743 11.862535 8.750321 29 C 6.579259 8.992338 8.555217 12.914397 9.549922 30 C 5.874876 8.222852 7.968382 12.735884 9.099138 31 C 4.533495 6.861066 6.616157 11.495571 7.771082 32 H 6.766651 7.938109 7.054420 8.902605 7.150104 33 H 5.732908 7.627683 7.224646 11.299231 8.088717 34 H 2.431060 4.181524 3.166408 7.104314 3.778836 35 H 2.119283 4.263773 4.332874 9.803785 5.702936 36 H 3.492117 1.080562 2.215685 6.607513 2.940388 37 H 4.829218 2.742009 2.729825 4.583341 2.163138 38 H 6.866913 5.070020 4.648529 2.674750 3.408171 39 H 6.187050 5.883374 4.634019 2.675892 3.408471 40 H 3.783201 4.034594 2.687245 4.593216 2.152228 41 H 4.889330 7.133894 6.273800 9.762190 6.903710 42 H 7.643478 10.059035 9.631591 13.931794 10.620130 43 H 6.520704 8.784623 8.671304 13.631089 9.876851 44 H 3.383726 5.143327 5.012084 9.889194 6.133642 45 H 2.554145 3.924890 3.538967 8.136075 4.485795 46 H 2.767143 4.797978 4.189082 8.574511 5.085190 47 H 2.690779 4.482566 4.395142 9.433940 5.581217 48 H 3.436310 5.707172 5.403770 10.242323 6.526814 21 22 23 24 25 21 C 0.000000 22 C 1.385203 0.000000 23 C 2.411816 1.402741 0.000000 24 C 2.790074 2.427806 1.401745 0.000000 25 C 2.415414 2.790016 2.411793 1.386223 0.000000 26 C 8.038710 9.080450 9.035665 7.927232 6.716376 27 C 8.702540 9.610728 9.366153 8.144281 7.059325 28 C 10.085835 10.994172 10.725087 9.481185 8.420636 29 C 10.849305 11.857319 11.714449 10.524975 9.383034 30 C 10.333157 11.441167 11.461187 10.366246 9.135300 31 C 8.979325 10.111178 10.192693 9.150224 7.887616 32 H 7.922801 8.373465 8.107641 7.346593 6.837478 33 H 9.103550 10.068838 10.130475 9.229337 8.171967 34 H 5.108965 6.003737 5.850935 4.734185 3.541327 35 H 6.804335 8.074433 8.403728 7.546532 6.171366 36 H 2.932347 4.252801 5.275533 5.288163 4.291227 37 H 1.085076 2.133079 3.389864 3.874911 3.403885 38 H 2.147336 1.084662 2.159171 3.410175 3.874649 39 H 3.874844 3.410468 2.158383 1.084778 2.148391 40 H 3.397309 3.874184 3.395171 2.143039 1.084191 41 H 8.253289 9.046859 8.671149 7.397533 6.413876 42 H 11.926509 12.923485 12.751661 11.541543 10.421503 43 H 11.064672 12.224882 12.327787 11.278525 10.014890 44 H 7.098099 8.256955 8.570629 7.793886 6.557345 45 H 5.425995 6.527676 6.827933 6.109316 4.918583 46 H 6.442098 7.429287 7.308231 6.150777 4.920429 47 H 6.779025 7.935147 8.090049 7.124707 5.812737 48 H 7.832579 8.935469 8.935619 7.822563 6.540383 26 27 28 29 30 26 C 0.000000 27 C 1.395910 0.000000 28 C 2.410304 1.386701 0.000000 29 C 2.829280 2.430473 1.386428 0.000000 30 C 2.445868 2.787276 2.383030 1.391386 0.000000 31 C 1.396727 2.380961 2.724299 2.396730 1.385629 32 H 5.638289 5.629430 6.454819 7.218833 7.226498 33 H 3.163244 3.683951 4.097673 4.094863 3.621596 34 H 3.196219 3.611385 4.996522 5.879398 5.636228 35 H 2.765112 4.043004 5.001110 5.058355 4.105295 36 H 7.302315 8.314190 9.602142 10.032829 9.218689 37 H 8.341792 9.146906 10.517375 11.167272 10.526672 38 H 10.058667 10.634537 12.020278 12.854092 12.391837 39 H 8.150268 8.182501 9.465001 10.601110 10.584256 40 H 5.897484 6.123913 7.462365 8.473583 8.317788 41 H 2.147496 1.082750 2.148322 3.405875 3.869937 42 H 3.913246 3.406977 2.148860 1.084163 2.164793 43 H 3.413056 3.871190 3.380956 2.164690 1.084449 44 H 2.742011 3.991972 4.931932 4.989354 4.054716 45 H 3.462761 4.491335 5.717433 6.141307 5.436162 46 H 3.324128 3.653952 4.733635 5.438518 5.221747 47 H 4.007963 4.727078 5.638552 5.958997 5.404777 48 H 2.666614 3.192120 3.927453 4.234300 3.845796 31 32 33 34 35 31 C 0.000000 32 H 6.485882 0.000000 33 H 3.118428 4.162490 0.000000 34 H 4.435591 5.020110 4.971539 0.000000 35 H 2.833861 7.123859 4.783826 3.479599 0.000000 36 H 7.858928 8.741177 8.550637 5.223976 5.207011 37 H 9.149348 8.377477 9.278910 5.637149 6.817706 38 H 11.045731 9.127306 10.908413 7.027135 8.943015 39 H 9.445614 7.402236 9.505441 5.022527 8.084627 40 H 7.129651 6.475915 7.585989 2.757345 5.630160 41 H 3.369531 5.288580 4.240784 3.171408 4.523046 42 H 3.390734 8.002101 4.862026 6.933427 6.065331 43 H 2.136356 8.015608 4.126207 6.557514 4.577485 44 H 2.809093 5.155181 2.682098 3.643059 2.561365 45 H 4.107627 4.597734 3.789301 2.556659 3.021118 46 H 4.247833 7.419811 6.259213 2.651604 3.062893 47 H 4.427759 8.597277 6.840042 3.881778 2.513497 48 H 3.064318 7.889437 5.745007 3.746690 2.475770 36 37 38 39 40 36 H 0.000000 37 H 2.312877 0.000000 38 H 4.712847 2.457189 0.000000 39 H 6.302133 4.959649 4.305822 0.000000 40 H 4.763123 4.300683 4.958828 2.472910 0.000000 41 H 8.210930 8.808430 10.092380 7.334095 5.433720 42 H 11.095614 12.250381 13.925602 11.576190 9.491757 43 H 9.731311 11.175098 13.144389 11.548667 9.238913 44 H 6.034502 7.109523 9.064465 8.308948 6.115153 45 H 4.830491 5.527201 7.346021 6.681118 4.607133 46 H 5.808967 6.878079 8.454571 6.377216 4.041232 47 H 5.372692 6.965357 8.864416 7.543106 5.155837 48 H 6.703282 8.112592 9.924792 8.087693 5.702723 41 42 43 44 45 41 H 0.000000 42 H 4.291289 0.000000 43 H 4.953930 2.522943 0.000000 44 H 4.477061 5.989579 4.533643 0.000000 45 H 4.567112 7.200578 6.087145 1.772236 0.000000 46 H 3.494833 6.393030 6.056472 4.767275 4.408127 47 H 4.896583 6.872468 5.984035 4.909721 4.823196 48 H 3.556774 5.130745 4.542090 4.415795 4.737550 46 47 48 46 H 0.000000 47 H 1.775401 0.000000 48 H 1.774650 1.771091 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2295883 0.0722156 0.0655257 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2349633486 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-53453.chk" B after Tr= 0.000016 0.000008 -0.000012 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40649283. Iteration 1 A*A^-1 deviation from unit magnitude is 2.89D-15 for 1002. Iteration 1 A*A^-1 deviation from orthogonality is 2.40D-15 for 1396 612. Iteration 1 A^-1*A deviation from unit magnitude is 2.89D-15 for 1133. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2125 320. Error on total polarization charges = 0.00935 SCF Done: E(RAPF) = -1794.20712089 A.U. after 3 cycles NFock= 3 Conv=0.82D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000104 0.000000230 0.000000058 2 9 0.000000142 0.000000870 0.000000441 3 9 -0.000000102 0.000000705 0.000000165 4 8 -0.000000072 0.000000155 -0.000000098 5 7 0.000000593 -0.000000195 0.000000568 6 7 0.000000202 -0.000000273 0.000000405 7 7 0.000000595 -0.000000125 0.000000589 8 7 -0.000000005 -0.000000206 -0.000000029 9 7 -0.000000356 -0.000001695 -0.000000788 10 6 0.000000408 -0.000000534 0.000000530 11 6 0.000000336 0.000000104 0.000000610 12 6 0.000000383 0.000000295 0.000000355 13 6 0.000000120 0.000000149 0.000000304 14 6 -0.000000058 0.000000349 -0.000000035 15 6 -0.000000309 0.000000613 -0.000000200 16 6 -0.000000190 0.000000250 0.000000020 17 6 -0.000000016 -0.000000122 -0.000000205 18 6 -0.000000131 -0.000000171 -0.000000315 19 6 -0.000000619 -0.000001288 -0.000000960 20 6 -0.000000236 -0.000000524 -0.000000454 21 6 -0.000000193 -0.000000778 -0.000000395 22 6 -0.000000265 -0.000001053 -0.000000500 23 6 -0.000000166 -0.000001206 -0.000000537 24 6 -0.000000355 -0.000000898 -0.000000567 25 6 -0.000000350 -0.000000579 -0.000000492 26 6 0.000000138 0.000000500 0.000000290 27 6 0.000000137 0.000000440 0.000000042 28 6 0.000000035 0.000000807 -0.000000003 29 6 0.000000131 0.000000936 0.000000477 30 6 0.000000259 0.000000977 0.000000434 31 6 0.000000120 0.000000894 0.000000112 32 1 0.000000523 -0.000000650 0.000000503 33 1 0.000000541 0.000000290 0.000000717 34 1 -0.000000101 -0.000000055 -0.000000135 35 1 0.000000036 0.000000609 0.000000172 36 1 -0.000000145 -0.000000179 -0.000000225 37 1 -0.000000112 -0.000000745 -0.000000273 38 1 -0.000000249 -0.000001219 -0.000000515 39 1 -0.000000421 -0.000000939 -0.000000725 40 1 -0.000000294 -0.000000456 -0.000000458 41 1 -0.000000049 0.000000282 0.000000043 42 1 0.000000155 0.000001126 0.000000448 43 1 0.000000309 0.000001169 0.000000592 44 1 0.000000340 0.000000252 0.000000555 45 1 0.000000246 -0.000000027 0.000000287 46 1 -0.000000295 0.000000437 -0.000000325 47 1 -0.000000320 0.000000693 -0.000000298 48 1 -0.000000239 0.000000786 -0.000000182 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001695 RMS 0.000000501 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000341 RMS 0.000000064 Search for a local minimum. Step number 167 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 167 DE= -3.59D-11 DEPred=-1.24D-11 R= 2.90D+00 Trust test= 2.90D+00 RLast= 7.18D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 -1 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 ITU= 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 ITU= -1 -1 0 -1 0 0 -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 0 0 ITU= -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 -1 -1 0 0 -1 -1 0 -1 -1 0 0 -1 0 -1 0 0 Eigenvalues --- 0.00222 0.00286 0.00302 0.00402 0.00504 Eigenvalues --- 0.00813 0.00948 0.01268 0.01473 0.01637 Eigenvalues --- 0.01795 0.01929 0.02049 0.02068 0.02079 Eigenvalues --- 0.02129 0.02143 0.02154 0.02175 0.02186 Eigenvalues --- 0.02195 0.02202 0.02213 0.02229 0.02234 Eigenvalues --- 0.02255 0.02268 0.02290 0.02305 0.02413 Eigenvalues --- 0.02476 0.02502 0.03123 0.04586 0.04694 Eigenvalues --- 0.04884 0.05088 0.05497 0.05563 0.05582 Eigenvalues --- 0.05801 0.06104 0.06284 0.06627 0.07318 Eigenvalues --- 0.07400 0.08459 0.08638 0.09900 0.12600 Eigenvalues --- 0.15078 0.15507 0.15784 0.15944 0.15959 Eigenvalues --- 0.15994 0.16001 0.16002 0.16011 0.16021 Eigenvalues --- 0.16026 0.16121 0.16191 0.16967 0.18637 Eigenvalues --- 0.19119 0.19349 0.20690 0.21998 0.22062 Eigenvalues --- 0.22355 0.22818 0.23015 0.23409 0.23760 Eigenvalues --- 0.23982 0.24477 0.24678 0.24852 0.24981 Eigenvalues --- 0.25087 0.25173 0.25808 0.26404 0.26583 Eigenvalues --- 0.27226 0.28521 0.29405 0.30088 0.31096 Eigenvalues --- 0.32188 0.33623 0.34445 0.34502 0.34532 Eigenvalues --- 0.34671 0.34741 0.34816 0.34997 0.35354 Eigenvalues --- 0.35415 0.35439 0.35466 0.35496 0.35577 Eigenvalues --- 0.35686 0.35982 0.36126 0.36543 0.37110 Eigenvalues --- 0.39627 0.40892 0.41299 0.42137 0.42340 Eigenvalues --- 0.42872 0.44216 0.45320 0.45568 0.46570 Eigenvalues --- 0.46785 0.46879 0.47225 0.47366 0.47549 Eigenvalues --- 0.47935 0.48504 0.49181 0.51298 0.51475 Eigenvalues --- 0.52637 0.53756 0.54057 0.56218 0.59269 Eigenvalues --- 0.65091 0.67583 1.26679 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 167 166 165 164 163 162 161 160 159 158 RFO step: Lambda=-5.80674563D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.21648125D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002752 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28399 0.00000 0.00000 -0.00000 -0.00000 3.28399 R2 3.24078 -0.00000 0.00000 -0.00000 -0.00000 3.24078 R3 2.56039 0.00000 0.00000 0.00000 0.00000 2.56039 R4 2.54003 -0.00000 0.00000 -0.00000 -0.00000 2.54003 R5 2.65202 -0.00000 0.00000 -0.00000 -0.00000 2.65202 R6 1.84701 -0.00000 0.00000 -0.00000 -0.00000 1.84701 R7 2.55187 -0.00000 0.00000 -0.00000 -0.00000 2.55187 R8 2.54375 0.00000 0.00000 0.00000 0.00000 2.54375 R9 2.73198 -0.00000 0.00000 -0.00000 -0.00000 2.73198 R10 2.49770 -0.00000 0.00000 0.00000 0.00000 2.49770 R11 2.56659 0.00000 0.00000 0.00000 0.00000 2.56659 R12 2.49785 0.00000 0.00000 -0.00000 -0.00000 2.49785 R13 2.46561 0.00000 0.00000 0.00000 0.00000 2.46561 R14 2.60519 -0.00000 0.00000 -0.00000 -0.00000 2.60519 R15 2.19787 0.00000 0.00000 0.00000 0.00000 2.19787 R16 2.04441 0.00000 0.00000 0.00000 0.00000 2.04441 R17 2.04293 -0.00000 0.00000 -0.00000 -0.00000 2.04293 R18 2.93706 0.00000 0.00000 0.00000 0.00000 2.93706 R19 2.06209 -0.00000 0.00000 -0.00000 -0.00000 2.06209 R20 2.06233 -0.00000 0.00000 -0.00000 -0.00000 2.06233 R21 2.95973 0.00000 0.00000 -0.00000 -0.00000 2.95973 R22 2.88182 0.00000 0.00000 0.00000 0.00000 2.88182 R23 2.89967 0.00000 0.00000 0.00000 0.00000 2.89967 R24 2.84265 0.00000 0.00000 0.00000 0.00000 2.84265 R25 2.06638 -0.00000 0.00000 -0.00000 -0.00000 2.06638 R26 2.06435 0.00000 0.00000 0.00000 0.00000 2.06435 R27 2.06555 -0.00000 0.00000 -0.00000 -0.00000 2.06555 R28 2.06492 0.00000 0.00000 0.00000 0.00000 2.06492 R29 2.59246 -0.00000 0.00000 0.00000 0.00000 2.59246 R30 2.04197 -0.00000 0.00000 -0.00000 -0.00000 2.04197 R31 2.77702 -0.00000 0.00000 -0.00000 -0.00000 2.77702 R32 2.70086 -0.00000 0.00000 -0.00000 -0.00000 2.70086 R33 2.65142 -0.00000 0.00000 0.00000 0.00000 2.65142 R34 2.65026 -0.00000 0.00000 -0.00000 -0.00000 2.65026 R35 2.61765 -0.00000 0.00000 -0.00000 -0.00000 2.61765 R36 2.05050 -0.00000 0.00000 -0.00000 -0.00000 2.05050 R37 2.65080 0.00000 0.00000 0.00000 0.00000 2.65080 R38 2.04971 -0.00000 0.00000 -0.00000 -0.00000 2.04971 R39 2.64891 -0.00000 0.00000 -0.00000 -0.00000 2.64891 R40 2.61958 -0.00000 0.00000 0.00000 0.00000 2.61958 R41 2.04993 -0.00000 0.00000 -0.00000 -0.00000 2.04993 R42 2.04882 -0.00000 0.00000 -0.00000 -0.00000 2.04882 R43 2.63789 0.00000 0.00000 0.00000 0.00000 2.63789 R44 2.63943 0.00000 0.00000 0.00000 0.00000 2.63943 R45 2.62049 0.00000 0.00000 0.00000 0.00000 2.62049 R46 2.04610 0.00000 0.00000 0.00000 0.00000 2.04610 R47 2.61997 -0.00000 0.00000 -0.00000 -0.00000 2.61997 R48 2.62934 -0.00000 0.00000 -0.00000 -0.00000 2.62934 R49 2.04877 -0.00000 0.00000 -0.00000 -0.00000 2.04877 R50 2.61846 -0.00000 0.00000 -0.00000 -0.00000 2.61846 R51 2.04931 -0.00000 0.00000 -0.00000 -0.00000 2.04931 A1 1.56409 -0.00000 0.00000 -0.00000 -0.00000 1.56409 A2 1.85758 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000178 0.000006 NO RMS Displacement 0.000028 0.000004 NO Predicted change in Energy=-1.573587D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965009 7.977801 6.696179 2 9 0 -2.000553 10.814042 2.790449 3 9 0 2.384585 9.355866 -0.047435 4 8 0 1.084284 8.430105 4.473322 5 7 0 1.112241 11.209727 5.093613 6 7 0 2.117118 10.937270 5.953583 7 7 0 2.694611 12.634660 4.573012 8 7 0 -0.488046 7.380433 6.491701 9 7 0 3.764728 4.202480 11.976115 10 6 0 3.038866 11.816487 5.600992 11 6 0 1.474427 12.219240 4.280173 12 6 0 -0.110563 10.438700 5.111384 13 6 0 -0.053999 9.196426 4.179094 14 6 0 -1.351655 8.342120 4.377334 15 6 0 -1.365914 7.116383 3.454370 16 6 0 -1.473554 7.894173 5.808174 17 6 0 -2.183214 7.277914 8.052646 18 6 0 -0.863217 7.031635 7.771604 19 6 0 2.980871 4.684914 11.265100 20 6 0 0.124509 6.436285 8.682370 21 6 0 -0.109858 6.366536 10.063971 22 6 0 0.820446 5.791078 10.913777 23 6 0 2.016714 5.277028 10.391878 24 6 0 2.266443 5.348625 9.014417 25 6 0 1.326458 5.923467 8.173228 26 6 0 0.067772 9.647529 2.727445 27 6 0 1.184452 9.289978 1.969983 28 6 0 1.297008 9.716443 0.655297 29 6 0 0.330563 10.498858 0.042113 30 6 0 -0.788111 10.862858 0.785098 31 6 0 -0.898400 10.436322 2.098822 32 1 0 3.991828 11.872374 6.110061 33 1 0 0.826388 12.616668 3.511534 34 1 0 0.907643 7.989444 5.327672 35 1 0 -2.211413 8.975236 4.141372 36 1 0 -2.733409 7.070015 8.959110 37 1 0 -1.019863 6.780902 10.485373 38 1 0 0.631542 5.744469 11.980845 39 1 0 3.191792 4.951583 8.610897 40 1 0 1.515287 5.972409 7.106729 41 1 0 1.959301 8.679493 2.416374 42 1 0 0.452551 10.813417 -0.988217 43 1 0 -1.576567 11.472916 0.358254 44 1 0 -0.940305 11.089427 4.830624 45 1 0 -0.256489 10.114574 6.143209 46 1 0 -0.483933 6.497379 3.634076 47 1 0 -2.259260 6.513447 3.636413 48 1 0 -1.368456 7.423874 2.405822 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.922313 0.000000 3 F 8.717427 5.423034 0.000000 4 O 4.641383 4.246344 4.794274 0.000000 5 N 5.444036 3.892380 5.611242 2.848130 0.000000 6 N 5.927725 5.193825 6.211650 3.089304 1.350393 7 N 7.630561 5.341980 5.674076 4.503485 2.192111 8 N 2.556170 5.270352 7.410442 2.765481 4.379391 9 N 9.349874 12.701483 13.154009 9.019396 10.173792 10 C 7.209816 5.856602 6.195762 4.069351 2.082660 11 C 6.598142 4.033528 5.268348 3.814061 1.346097 12 C 4.088454 3.016569 5.831956 2.422651 1.445700 13 C 4.036674 2.886882 4.882178 1.403391 2.499969 14 C 2.848277 3.008267 5.879264 2.439416 3.847987 15 C 3.715975 3.810018 5.598586 2.961013 5.058047 16 C 1.737810 4.232024 7.163095 2.934550 4.264954 17 C 1.714948 6.342577 9.528588 4.981530 5.922420 18 C 2.543481 6.357046 8.779956 4.077639 5.341397 19 C 8.189727 11.584494 12.253441 7.984469 9.173452 20 C 3.983259 7.641687 9.478470 4.755268 6.053144 21 C 4.700009 8.732649 10.835076 6.077799 7.046594 22 C 6.074501 9.958748 11.631957 6.965166 7.957463 23 C 6.765348 10.226372 11.213898 6.770571 8.005411 24 C 6.297212 9.317500 9.909042 5.613783 7.145447 25 C 4.981832 7.997564 8.971081 4.475621 6.121639 26 C 5.266555 2.375434 3.626658 2.358708 3.021610 27 C 6.424699 3.624940 2.348326 2.648796 3.667113 28 C 7.594729 4.078909 1.344125 4.034505 4.686436 29 C 7.841754 3.617567 2.352329 4.948075 5.160814 30 C 6.928442 2.343892 3.609727 4.798660 4.721753 31 C 5.608109 1.354903 4.068389 3.687030 3.689119 32 H 7.994299 6.931704 6.843303 4.793949 3.124786 33 H 6.784964 3.429434 5.072186 4.303354 2.136391 34 H 4.107357 4.782621 5.739359 0.977393 3.235254 35 H 2.844261 2.291432 6.230102 3.356929 4.116599 36 H 2.449199 7.253082 10.608338 6.045405 6.846044 37 H 4.424268 8.742987 11.364891 6.579670 7.295987 38 H 6.771311 10.820900 12.680492 7.986271 8.805345 39 H 7.122524 9.757381 9.747615 5.801830 7.473968 40 H 4.925769 7.377860 7.961503 3.627791 5.625352 41 H 6.561854 4.514052 2.590116 2.249196 3.779841 42 H 8.875267 4.505111 2.596590 5.992301 6.130327 43 H 7.369728 2.555279 4.509679 5.768241 5.451842 44 H 4.154748 2.315660 6.152689 3.361341 2.072819 45 H 3.493945 3.843438 6.773107 2.724634 2.043143 46 H 4.209972 4.652464 5.472921 2.626608 5.185002 47 H 3.464763 4.390637 6.573840 3.943764 5.962005 48 H 4.611180 3.469974 4.882251 3.361992 5.264101 6 7 8 9 10 6 N 0.000000 7 N 2.262876 0.000000 8 N 4.441570 6.435648 0.000000 9 N 9.183840 11.271768 7.633103 0.000000 10 C 1.321727 1.358182 5.736815 9.957017 0.000000 11 C 2.203814 1.321808 5.670644 11.346428 2.086681 12 C 2.433194 3.602927 3.376502 10.051510 3.472306 13 C 3.300470 4.419443 2.972268 10.015774 4.295617 14 C 4.609962 5.902241 2.478147 10.052635 5.731076 15 C 5.742540 6.941945 3.172658 10.365060 6.789776 16 C 4.708981 6.432063 1.304747 8.894476 5.982424 17 C 6.024102 8.037148 2.306654 7.760794 7.340257 18 C 5.238471 7.367701 1.378609 6.862937 6.544663 19 C 8.249257 10.395405 6.487260 1.163064 9.107405 20 C 5.628111 7.868424 2.462858 5.393499 6.850908 21 C 6.538067 8.792329 3.732576 4.832375 7.715868 22 C 7.264171 9.515903 4.877802 3.510128 8.333824 23 C 7.193531 9.404972 5.090139 2.592299 8.170797 24 C 6.373693 8.543753 4.252005 3.511433 7.354003 25 C 5.539873 7.737797 2.871012 4.834140 6.654053 26 C 4.033760 4.385128 4.429253 11.351385 4.667874 27 C 4.410500 4.499248 5.185513 11.517949 4.796491 28 C 5.498622 5.081119 6.535057 12.831772 5.648376 29 C 6.191079 5.538900 7.210539 13.923299 6.322355 30 C 5.929514 5.442143 6.691983 13.795936 6.224788 31 C 4.919703 4.885082 5.366958 12.576425 5.447210 32 H 2.100819 2.150900 6.355506 9.658646 1.081856 33 H 3.232641 2.148794 6.166627 12.291523 3.146614 34 H 3.247194 5.033964 1.916718 8.167364 4.388971 35 H 5.086243 6.135696 3.322264 10.948820 6.145618 36 H 6.893219 8.925611 3.350540 7.716920 8.192992 37 H 6.903127 9.111520 4.073288 5.635857 8.104787 38 H 8.093207 10.325065 5.836143 3.492077 9.130561 39 H 6.636618 8.693755 4.891985 3.494869 7.497321 40 H 5.132426 7.224688 2.524705 5.648323 6.224290 41 H 4.199323 4.564549 4.928017 10.709429 4.598693 42 H 7.139658 6.266659 8.283675 14.924775 7.149324 43 H 6.725915 6.112020 7.453353 14.709295 6.993322 44 H 3.260678 3.958121 4.089052 10.982960 4.117752 45 H 2.519285 4.186328 2.765971 9.227451 3.748316 46 H 5.644309 6.975024 2.990957 9.638843 6.676210 47 H 6.640194 7.930151 3.470092 10.544176 7.749319 48 H 6.089318 6.953956 4.179883 11.327730 6.994901 11 12 13 14 15 11 C 0.000000 12 C 2.524565 0.000000 13 C 3.388762 1.554224 0.000000 14 C 4.798774 2.544560 1.566221 0.000000 15 C 5.898190 3.919107 2.563772 1.534438 0.000000 16 C 5.452667 2.969491 2.522875 1.504267 2.481318 17 C 7.212946 4.789308 4.818573 3.915603 4.673137 18 C 6.675770 4.387636 4.271684 3.671105 4.347228 19 C 10.383864 8.973920 8.931722 8.921169 9.263589 20 C 7.392170 5.369034 5.284860 4.934025 5.478675 21 C 8.379524 6.411758 6.530174 6.146774 6.769547 22 C 9.260327 7.492325 7.597171 7.345130 7.885389 23 C 9.265059 7.684516 7.632052 7.544232 7.934382 24 C 8.381271 6.840518 6.600786 6.599559 6.872635 25 C 7.403683 5.641564 5.345188 5.237460 5.562332 26 C 3.317128 2.518119 1.524994 2.537912 2.998429 27 C 3.741876 3.586785 2.534301 3.622929 3.665009 28 C 4.408537 4.728597 3.809564 4.770507 4.656853 29 C 4.714795 5.088784 4.354173 5.125965 5.095358 30 C 4.378859 4.399515 3.851639 4.424461 4.636264 31 C 3.683394 3.113876 2.564739 3.127737 3.616363 32 H 3.131471 4.458967 5.220924 6.634594 7.640520 33 H 1.081069 2.860235 3.594270 4.874960 5.921368 34 H 4.394276 2.661274 1.923745 2.476278 3.072550 35 H 4.912051 2.737923 2.169051 1.093480 2.154571 36 H 8.130981 5.747378 5.877875 4.951785 5.672244 37 H 8.619832 6.563997 6.821789 6.313131 7.047503 38 H 10.096210 8.353204 8.558814 8.276125 8.864128 39 H 8.632690 7.297986 6.942243 7.075430 7.214487 40 H 6.856674 5.154857 4.629038 4.613511 4.790587 41 H 4.029721 3.826516 2.725395 3.862850 3.818089 42 H 5.547657 6.136990 5.438046 6.176698 6.058998 43 H 5.024641 5.080455 4.701004 5.099556 5.348803 44 H 2.722206 1.091211 2.189402 2.814671 4.226144 45 H 3.300998 1.091336 2.177555 2.731171 4.177300 46 H 6.082130 4.225620 2.786888 2.169895 1.092406 47 H 6.849154 4.711693 3.515118 2.171810 1.093040 48 H 5.881387 4.241644 2.830942 2.174930 1.092708 16 17 18 19 20 16 C 0.000000 17 C 2.433321 0.000000 18 C 2.229695 1.371871 0.000000 19 C 7.740755 6.611451 5.699879 0.000000 20 C 3.597256 2.535839 1.469537 4.230437 0.000000 21 C 4.722833 3.029001 2.502969 3.717951 1.403073 22 C 5.979350 4.406669 3.774514 2.452439 2.424829 23 C 6.327856 5.207201 4.270654 1.429236 2.801202 24 C 5.545033 4.944351 3.764555 2.452854 2.425106 25 C 4.161398 3.763890 2.486768 3.718974 1.402459 26 C 3.865337 6.248182 5.757880 10.295885 6.765829 27 C 4.872881 7.237981 6.553767 10.527723 7.370426 28 C 6.127709 8.531069 7.906743 11.862529 8.750320 29 C 6.579261 8.992341 8.555219 12.914391 9.549921 30 C 5.874879 8.222857 7.968386 12.735881 9.099139 31 C 4.533499 6.861072 6.616161 11.495568 7.771084 32 H 6.766654 7.938126 7.054427 8.902587 7.150105 33 H 5.732908 7.627692 7.224649 11.299217 8.088715 34 H 2.431061 4.181526 3.166409 7.104312 3.778836 35 H 2.119283 4.263773 4.332874 9.803784 5.702935 36 H 3.492116 1.080562 2.215686 6.607517 2.940390 37 H 4.829223 2.742001 2.729826 4.583340 2.163138 38 H 6.866916 5.070016 4.648529 2.674750 3.408171 39 H 6.187047 5.883380 4.634019 2.675892 3.408471 40 H 3.783199 4.034601 2.687247 4.593215 2.152228 41 H 4.889327 7.133892 6.273797 9.762183 6.903705 42 H 7.643480 10.059037 9.631592 13.931788 10.620129 43 H 6.520708 8.784630 8.671309 13.631086 9.876853 44 H 3.383726 5.143333 5.012083 9.889180 6.133637 45 H 2.554149 3.924903 3.538969 8.136060 4.485790 46 H 2.767144 4.797974 4.189084 8.574522 5.085195 47 H 2.690778 4.482556 4.395140 9.433948 5.581218 48 H 3.436310 5.707168 5.403770 10.242332 6.526817 21 22 23 24 25 21 C 0.000000 22 C 1.385203 0.000000 23 C 2.411816 1.402741 0.000000 24 C 2.790073 2.427805 1.401745 0.000000 25 C 2.415414 2.790015 2.411793 1.386223 0.000000 26 C 8.038724 9.080461 9.035662 7.927216 6.716359 27 C 8.702551 9.610737 9.366149 8.144263 7.059307 28 C 10.085846 10.994181 10.725083 9.481167 8.420619 29 C 10.849317 11.857329 11.714446 10.524959 9.383018 30 C 10.333171 11.441178 11.461185 10.366231 9.135286 31 C 8.979340 10.111190 10.192692 9.150210 7.887602 32 H 7.922846 8.373501 8.107628 7.346533 6.837423 33 H 9.103578 10.068859 10.130465 9.229297 8.171928 34 H 5.108979 6.003748 5.850933 4.734168 3.541307 35 H 6.804339 8.074435 8.403727 7.546527 6.171361 36 H 2.932341 4.252798 5.275537 5.288171 4.291236 37 H 1.085076 2.133078 3.389864 3.874911 3.403885 38 H 2.147335 1.084662 2.159171 3.410174 3.874649 39 H 3.874843 3.410468 2.158383 1.084778 2.148391 40 H 3.397309 3.874183 3.395171 2.143039 1.084191 41 H 8.253298 9.046866 8.671144 7.397512 6.413855 42 H 11.926521 12.923494 12.751658 11.541527 10.421487 43 H 11.064687 12.224894 12.327786 11.278512 10.014877 44 H 7.098116 8.256966 8.570617 7.793854 6.557313 45 H 5.426018 6.527690 6.827921 6.109280 4.918545 46 H 6.442096 7.429288 7.308241 6.150795 4.920446 47 H 6.779013 7.935140 8.090055 7.124726 5.812757 48 H 7.832578 8.935470 8.935626 7.822575 6.540394 26 27 28 29 30 26 C 0.000000 27 C 1.395911 0.000000 28 C 2.410305 1.386701 0.000000 29 C 2.829280 2.430472 1.386428 0.000000 30 C 2.445868 2.787276 2.383030 1.391386 0.000000 31 C 1.396728 2.380961 2.724299 2.396730 1.385629 32 H 5.638283 5.629420 6.454808 7.218822 7.226491 33 H 3.163239 3.683946 4.097668 4.094856 3.621590 34 H 3.196218 3.611383 4.996521 5.879397 5.636228 35 H 2.765113 4.043005 5.001112 5.058358 4.105299 36 H 7.302318 8.314191 9.602143 10.032832 9.218694 37 H 8.341819 9.146930 10.517399 11.167297 10.526699 38 H 10.058685 10.634553 12.020294 12.854109 12.391855 39 H 8.150241 8.182471 9.464971 10.601082 10.584230 40 H 5.897452 6.123878 7.462333 8.473554 8.317761 41 H 2.147496 1.082750 2.148323 3.405875 3.869937 42 H 3.913246 3.406977 2.148860 1.084163 2.164793 43 H 3.413056 3.871190 3.380956 2.164689 1.084449 44 H 2.742015 3.991976 4.931938 4.989360 4.054723 45 H 3.462762 4.491334 5.717433 6.141309 5.436166 46 H 3.324125 3.653947 4.733630 5.438514 5.221743 47 H 4.007963 4.727078 5.638553 5.958999 5.404780 48 H 2.666615 3.192121 3.927455 4.234301 3.845797 31 32 33 34 35 31 C 0.000000 32 H 6.485877 0.000000 33 H 3.118422 4.162490 0.000000 34 H 4.435592 5.020106 4.971535 0.000000 35 H 2.833864 7.123857 4.783822 3.479599 0.000000 36 H 7.858934 8.741198 8.550649 5.223979 5.207010 37 H 9.149376 8.377558 9.278967 5.637174 6.817715 38 H 11.045750 9.127368 10.908452 7.027152 8.943019 39 H 9.445589 7.402134 9.505376 5.022500 8.084619 40 H 7.129624 6.475816 7.585921 2.757301 5.630151 41 H 3.369531 5.288570 4.240780 3.171404 4.523044 42 H 3.390734 8.002088 4.862019 6.933425 6.065335 43 H 2.136356 8.015601 4.126201 6.557514 4.577490 44 H 2.809100 5.155182 2.682101 3.643056 2.561364 45 H 4.107631 4.597734 3.789302 2.556655 3.021121 46 H 4.247830 7.419805 6.259206 2.651606 3.062893 47 H 4.427762 8.597275 6.840038 3.881778 2.513499 48 H 3.064318 7.889435 5.745002 3.746693 2.475770 36 37 38 39 40 36 H 0.000000 37 H 2.312856 0.000000 38 H 4.712839 2.457188 0.000000 39 H 6.302144 4.959648 4.305822 0.000000 40 H 4.763136 4.300683 4.958827 2.472909 0.000000 41 H 8.210928 8.808451 10.092394 7.334062 5.433681 42 H 11.095617 12.250405 13.925618 11.576162 9.491729 43 H 9.731318 11.175126 13.144409 11.548643 9.238888 44 H 6.034508 7.109563 9.064488 8.308900 6.115100 45 H 4.830505 5.527250 7.346048 6.681064 4.607070 46 H 5.808962 6.878072 8.454568 6.377240 4.041262 47 H 5.372680 6.965335 8.864402 7.543135 5.155873 48 H 6.703276 8.112588 9.924791 8.087709 5.702741 41 42 43 44 45 41 H 0.000000 42 H 4.291290 0.000000 43 H 4.953930 2.522942 0.000000 44 H 4.477063 5.989586 4.533651 0.000000 45 H 4.567108 7.200580 6.087150 1.772235 0.000000 46 H 3.494827 6.393026 6.056470 4.767275 4.408127 47 H 4.896581 6.872471 5.984039 4.909722 4.823198 48 H 3.556776 5.130747 4.542091 4.415796 4.737552 46 47 48 46 H 0.000000 47 H 1.775401 0.000000 48 H 1.774650 1.771091 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2295883 0.0722158 0.0655256 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2351783926 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-53453.chk" B after Tr= -0.000018 -0.000009 0.000013 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40649283. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 763. Iteration 1 A*A^-1 deviation from orthogonality is 2.36D-15 for 1350 735. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 763. Iteration 1 A^-1*A deviation from orthogonality is 2.96D-15 for 2849 2420. Error on total polarization charges = 0.00935 SCF Done: E(RAPF) = -1794.20712089 A.U. after 4 cycles NFock= 4 Conv=0.36D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000036 0.000000274 -0.000000114 2 9 0.000000370 0.000000744 0.000000506 3 9 0.000000058 0.000000686 0.000000012 4 8 -0.000000001 -0.000000029 0.000000021 5 7 0.000000178 0.000000096 0.000000354 6 7 0.000000515 -0.000000393 0.000000312 7 7 0.000000546 -0.000000206 0.000000764 8 7 -0.000000357 0.000000111 -0.000000376 9 7 -0.000000527 -0.000001610 -0.000000938 10 6 0.000000533 -0.000000303 0.000000549 11 6 0.000000628 -0.000000022 0.000000676 12 6 0.000000103 -0.000000062 0.000000383 13 6 -0.000000023 0.000000463 -0.000000079 14 6 -0.000000060 0.000000555 0.000000065 15 6 -0.000000174 0.000000567 -0.000000213 16 6 0.000000180 0.000000100 -0.000000142 17 6 -0.000000238 -0.000000101 -0.000000067 18 6 -0.000000154 -0.000000300 -0.000000217 19 6 -0.000000252 -0.000001493 -0.000000627 20 6 -0.000000190 -0.000000586 -0.000000232 21 6 -0.000000185 -0.000000742 -0.000000304 22 6 -0.000000143 -0.000001080 -0.000000542 23 6 -0.000000466 -0.000001056 -0.000000672 24 6 -0.000000372 -0.000000921 -0.000000597 25 6 -0.000000183 -0.000000712 -0.000000507 26 6 0.000000033 0.000000562 0.000000136 27 6 -0.000000122 0.000000580 0.000000199 28 6 0.000000070 0.000000611 0.000000433 29 6 0.000000137 0.000001023 0.000000207 30 6 0.000000156 0.000001022 0.000000446 31 6 0.000000278 0.000000629 0.000000691 32 1 0.000000460 -0.000000610 0.000000495 33 1 0.000000517 0.000000264 0.000000706 34 1 -0.000000044 -0.000000066 -0.000000081 35 1 0.000000008 0.000000576 0.000000120 36 1 -0.000000070 -0.000000211 -0.000000119 37 1 -0.000000133 -0.000000660 -0.000000286 38 1 -0.000000210 -0.000001197 -0.000000509 39 1 -0.000000441 -0.000000989 -0.000000712 40 1 -0.000000357 -0.000000454 -0.000000531 41 1 -0.000000065 0.000000352 -0.000000087 42 1 0.000000158 0.000001149 0.000000357 43 1 0.000000251 0.000001203 0.000000567 44 1 0.000000353 0.000000336 0.000000401 45 1 0.000000242 -0.000000046 0.000000313 46 1 -0.000000389 0.000000452 -0.000000363 47 1 -0.000000351 0.000000701 -0.000000281 48 1 -0.000000232 0.000000795 -0.000000116 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001610 RMS 0.000000503 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000379 RMS 0.000000070 Search for a local minimum. Step number 168 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 168 DE= 1.96D-11 DEPred=-1.57D-11 R=-1.24D+00 Trust test=-1.24D+00 RLast= 8.12D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 0 -1 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 0 ITU= -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 ITU= -1 -1 -1 0 -1 0 0 -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 0 ITU= 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 -1 -1 0 0 -1 -1 0 -1 -1 0 0 -1 0 -1 0 Eigenvalues --- 0.00222 0.00286 0.00302 0.00402 0.00504 Eigenvalues --- 0.00813 0.00948 0.01268 0.01473 0.01637 Eigenvalues --- 0.01795 0.01929 0.02049 0.02068 0.02079 Eigenvalues --- 0.02129 0.02143 0.02154 0.02175 0.02186 Eigenvalues --- 0.02195 0.02202 0.02213 0.02229 0.02234 Eigenvalues --- 0.02255 0.02268 0.02290 0.02305 0.02413 Eigenvalues --- 0.02476 0.02502 0.03123 0.04586 0.04694 Eigenvalues --- 0.04884 0.05088 0.05497 0.05563 0.05582 Eigenvalues --- 0.05801 0.06104 0.06284 0.06627 0.07318 Eigenvalues --- 0.07400 0.08459 0.08638 0.09900 0.12600 Eigenvalues --- 0.15078 0.15507 0.15784 0.15944 0.15959 Eigenvalues --- 0.15994 0.16001 0.16002 0.16011 0.16021 Eigenvalues --- 0.16026 0.16121 0.16191 0.16967 0.18637 Eigenvalues --- 0.19119 0.19349 0.20690 0.21998 0.22062 Eigenvalues --- 0.22355 0.22818 0.23015 0.23409 0.23760 Eigenvalues --- 0.23982 0.24477 0.24678 0.24852 0.24981 Eigenvalues --- 0.25087 0.25173 0.25808 0.26404 0.26583 Eigenvalues --- 0.27226 0.28521 0.29405 0.30088 0.31096 Eigenvalues --- 0.32188 0.33623 0.34445 0.34502 0.34532 Eigenvalues --- 0.34671 0.34741 0.34816 0.34997 0.35354 Eigenvalues --- 0.35415 0.35439 0.35466 0.35496 0.35577 Eigenvalues --- 0.35686 0.35982 0.36126 0.36543 0.37110 Eigenvalues --- 0.39627 0.40892 0.41299 0.42137 0.42340 Eigenvalues --- 0.42872 0.44216 0.45320 0.45568 0.46570 Eigenvalues --- 0.46785 0.46879 0.47225 0.47366 0.47549 Eigenvalues --- 0.47935 0.48504 0.49181 0.51298 0.51475 Eigenvalues --- 0.52637 0.53756 0.54057 0.56218 0.59269 Eigenvalues --- 0.65091 0.67583 1.26679 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 168 167 166 165 164 163 162 161 160 159 RFO step: Lambda=-6.22635249D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.21648120D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002706 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28399 0.00000 0.00000 0.00000 0.00000 3.28399 R2 3.24078 0.00000 0.00000 0.00000 0.00000 3.24078 R3 2.56039 -0.00000 0.00000 -0.00000 -0.00000 2.56039 R4 2.54003 0.00000 0.00000 0.00000 0.00000 2.54003 R5 2.65202 0.00000 0.00000 0.00000 0.00000 2.65203 R6 1.84701 0.00000 0.00000 0.00000 0.00000 1.84701 R7 2.55187 0.00000 0.00000 0.00000 0.00000 2.55187 R8 2.54375 -0.00000 0.00000 -0.00000 -0.00000 2.54375 R9 2.73198 0.00000 0.00000 0.00000 0.00000 2.73198 R10 2.49770 0.00000 0.00000 -0.00000 -0.00000 2.49770 R11 2.56659 -0.00000 0.00000 -0.00000 -0.00000 2.56659 R12 2.49785 0.00000 0.00000 0.00000 0.00000 2.49785 R13 2.46561 -0.00000 0.00000 -0.00000 -0.00000 2.46561 R14 2.60519 0.00000 0.00000 0.00000 0.00000 2.60519 R15 2.19787 -0.00000 0.00000 -0.00000 -0.00000 2.19787 R16 2.04441 -0.00000 0.00000 -0.00000 -0.00000 2.04441 R17 2.04293 0.00000 0.00000 0.00000 0.00000 2.04293 R18 2.93706 -0.00000 0.00000 -0.00000 -0.00000 2.93706 R19 2.06209 0.00000 0.00000 0.00000 0.00000 2.06209 R20 2.06233 0.00000 0.00000 0.00000 0.00000 2.06233 R21 2.95973 -0.00000 0.00000 0.00000 0.00000 2.95973 R22 2.88182 -0.00000 0.00000 -0.00000 -0.00000 2.88182 R23 2.89967 -0.00000 0.00000 -0.00000 -0.00000 2.89967 R24 2.84265 -0.00000 0.00000 -0.00000 -0.00000 2.84265 R25 2.06638 0.00000 0.00000 0.00000 0.00000 2.06638 R26 2.06435 -0.00000 0.00000 -0.00000 -0.00000 2.06435 R27 2.06555 0.00000 0.00000 0.00000 0.00000 2.06555 R28 2.06492 -0.00000 0.00000 -0.00000 -0.00000 2.06492 R29 2.59246 0.00000 0.00000 0.00000 0.00000 2.59246 R30 2.04197 0.00000 0.00000 0.00000 0.00000 2.04197 R31 2.77702 0.00000 0.00000 0.00000 0.00000 2.77702 R32 2.70086 0.00000 0.00000 0.00000 0.00000 2.70086 R33 2.65142 0.00000 0.00000 -0.00000 -0.00000 2.65142 R34 2.65026 0.00000 0.00000 0.00000 0.00000 2.65026 R35 2.61765 0.00000 0.00000 0.00000 0.00000 2.61765 R36 2.05050 0.00000 0.00000 0.00000 0.00000 2.05050 R37 2.65080 -0.00000 0.00000 -0.00000 -0.00000 2.65080 R38 2.04971 -0.00000 0.00000 0.00000 0.00000 2.04971 R39 2.64891 -0.00000 0.00000 0.00000 0.00000 2.64891 R40 2.61958 -0.00000 0.00000 -0.00000 -0.00000 2.61958 R41 2.04993 -0.00000 0.00000 -0.00000 -0.00000 2.04993 R42 2.04882 0.00000 0.00000 0.00000 0.00000 2.04882 R43 2.63789 -0.00000 0.00000 -0.00000 -0.00000 2.63789 R44 2.63943 -0.00000 0.00000 -0.00000 -0.00000 2.63943 R45 2.62049 -0.00000 0.00000 -0.00000 -0.00000 2.62049 R46 2.04610 -0.00000 0.00000 -0.00000 -0.00000 2.04610 R47 2.61997 0.00000 0.00000 0.00000 0.00000 2.61997 R48 2.62934 0.00000 0.00000 0.00000 0.00000 2.62934 R49 2.04877 0.00000 0.00000 0.00000 0.00000 2.04877 R50 2.61846 0.00000 0.00000 0.00000 0.00000 2.61846 R51 2.04931 0.00000 0.00000 0.00000 0.00000 2.04931 A1 1.56409 0.00000 0.00000 0.00000 0.00000 1.56409 A2 1.85758 0.00000 0.00000 0.00000 0.00000 1.85758 A3 1.91338 -0.00000 0.00000 -0.00000 -0.00000 1.91338 A4 2.11061 0.00000 0.00000 0.00000 0.00000 2.11061 A5 2.25878 0.00000 0.00000 0.00000 0.00000 2.25878 A6 1.78733 0.00000 0.00000 0.00000 0.00000 1.78734 A7 1.78476 0.00000 0.00000 -0.00000 -0.00000 1.78476 A8 1.96107 0.00000 0.00000 0.00000 0.00000 1.96107 A9 2.01072 -0.00000 0.00000 -0.00000 -0.00000 2.01072 A10 2.12132 0.00000 0.00000 0.00000 0.00000 2.12132 A11 2.15113 0.00000 0.00000 -0.00000 -0.00000 2.15113 A12 1.92858 0.00000 0.00000 0.00000 0.00000 1.92858 A13 2.14607 -0.00000 0.00000 -0.00000 -0.00000 2.14607 A14 2.20848 -0.00000 0.00000 -0.00000 -0.00000 2.20848 A15 1.96939 0.00000 0.00000 0.00000 0.00000 1.96939 A16 1.89858 -0.00000 0.00000 -0.00000 -0.00000 1.89858 A17 1.85784 -0.00000 0.00000 0.00000 0.00000 1.85784 A18 1.92835 -0.00000 0.00000 -0.00000 -0.00000 1.92835 A19 1.91199 -0.00000 0.00000 0.00000 0.00000 1.91199 A20 1.89515 0.00000 0.00000 0.00000 0.00000 1.89515 A21 1.91794 0.00000 0.00000 0.00000 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D103 0.00008 -0.00000 0.00000 -0.00000 -0.00000 0.00008 D104 3.14111 -0.00000 0.00000 -0.00000 -0.00000 3.14111 D105 -0.01083 0.00000 0.00000 0.00000 0.00000 -0.01083 D106 3.12856 0.00000 0.00000 0.00000 0.00000 3.12856 D107 -3.13886 0.00000 0.00000 0.00000 0.00000 -3.13885 D108 0.00053 0.00000 0.00000 0.00000 0.00000 0.00054 D109 3.14109 -0.00000 0.00000 0.00000 0.00000 3.14109 D110 -0.00063 0.00000 0.00000 0.00000 0.00000 -0.00063 D111 0.00006 -0.00000 0.00000 -0.00000 -0.00000 0.00006 D112 3.14153 0.00000 0.00000 -0.00000 -0.00000 3.14153 D113 -3.14116 0.00000 0.00000 0.00000 0.00000 -3.14116 D114 0.00016 0.00000 0.00000 0.00000 0.00000 0.00016 D115 0.00055 0.00000 0.00000 0.00000 0.00000 0.00055 D116 -3.14131 0.00000 0.00000 0.00000 0.00000 -3.14131 D117 0.00006 -0.00000 0.00000 -0.00000 -0.00000 0.00006 D118 -3.14080 -0.00000 0.00000 -0.00000 -0.00000 -3.14080 D119 -3.14126 0.00000 0.00000 -0.00000 -0.00000 -3.14126 D120 0.00106 0.00000 0.00000 -0.00000 -0.00000 0.00106 D121 3.13882 -0.00000 0.00000 -0.00000 -0.00000 3.13882 D122 -0.00061 -0.00000 0.00000 -0.00000 -0.00000 -0.00061 D123 -0.00349 -0.00000 0.00000 -0.00000 -0.00000 -0.00349 D124 3.14026 -0.00000 0.00000 -0.00000 -0.00000 3.14026 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000175 0.000006 NO RMS Displacement 0.000027 0.000004 NO Predicted change in Energy=-1.570530D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965002 7.977807 6.696177 2 9 0 -2.000555 10.814031 2.790448 3 9 0 2.384591 9.355879 -0.047434 4 8 0 1.084289 8.430110 4.473324 5 7 0 1.112231 11.209734 5.093615 6 7 0 2.117106 10.937280 5.953590 7 7 0 2.694594 12.634678 4.573027 8 7 0 -0.488042 7.380429 6.491698 9 7 0 3.764719 4.202458 11.976112 10 6 0 3.038849 11.816505 5.601006 11 6 0 1.474415 12.219250 4.280180 12 6 0 -0.110570 10.438701 5.111381 13 6 0 -0.053997 9.196426 4.179092 14 6 0 -1.351649 8.342115 4.377330 15 6 0 -1.365900 7.116376 3.454368 16 6 0 -1.473548 7.894170 5.808170 17 6 0 -2.183208 7.277922 8.052647 18 6 0 -0.863212 7.031637 7.771602 19 6 0 2.980864 4.684897 11.265098 20 6 0 0.124512 6.436284 8.682369 21 6 0 -0.109834 6.366579 10.063975 22 6 0 0.820467 5.791116 10.913781 23 6 0 2.016710 5.277017 10.391876 24 6 0 2.266419 5.348571 9.014409 25 6 0 1.326438 5.923419 8.173220 26 6 0 0.067775 9.647529 2.727444 27 6 0 1.184458 9.289985 1.969983 28 6 0 1.297012 9.716450 0.655297 29 6 0 0.330563 10.498859 0.042112 30 6 0 -0.788113 10.862853 0.785097 31 6 0 -0.898400 10.436317 2.098821 32 1 0 3.991808 11.872398 6.110081 33 1 0 0.826377 12.616677 3.511539 34 1 0 0.907649 7.989448 5.327673 35 1 0 -2.211410 8.975226 4.141364 36 1 0 -2.733400 7.070026 8.959113 37 1 0 -1.019819 6.780986 10.485381 38 1 0 0.631580 5.744542 11.980854 39 1 0 3.191751 4.951491 8.610884 40 1 0 1.515249 5.972328 7.106717 41 1 0 1.959310 8.679504 2.416374 42 1 0 0.452549 10.813419 -0.988218 43 1 0 -1.576572 11.472907 0.358253 44 1 0 -0.940312 11.089424 4.830615 45 1 0 -0.256501 10.114576 6.143205 46 1 0 -0.483919 6.497374 3.634078 47 1 0 -2.259246 6.513439 3.636407 48 1 0 -1.368437 7.423866 2.405819 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.922301 0.000000 3 F 8.717427 5.423033 0.000000 4 O 4.641381 4.246341 4.794277 0.000000 5 N 5.444023 3.892377 5.611245 2.848131 0.000000 6 N 5.927710 5.193823 6.211656 3.089304 1.350393 7 N 7.630547 5.341982 5.674089 4.503489 2.192111 8 N 2.556170 5.270348 7.410444 2.765482 4.379393 9 N 9.349873 12.701484 13.154017 9.019400 10.173808 10 C 7.209801 5.856602 6.195774 4.069354 2.082660 11 C 6.598129 4.033530 5.268355 3.814064 1.346097 12 C 4.088442 3.016563 5.831956 2.422652 1.445700 13 C 4.036670 2.886879 4.882178 1.403391 2.499969 14 C 2.848277 3.008262 5.879264 2.439416 3.847987 15 C 3.715982 3.810017 5.598587 2.961013 5.058048 16 C 1.737811 4.232017 7.163096 2.934549 4.264951 17 C 1.714949 6.342567 9.528589 4.981528 5.922408 18 C 2.543481 6.357040 8.779958 4.077638 5.341393 19 C 8.189726 11.584494 12.253448 7.984473 9.173466 20 C 3.983259 7.641683 9.478474 4.755268 6.053145 21 C 4.700011 8.732632 10.835067 6.077785 7.046564 22 C 6.074503 9.958734 11.631950 6.965155 7.957441 23 C 6.765347 10.226370 11.213904 6.770573 8.005422 24 C 6.297210 9.317511 9.909061 5.613802 7.145488 25 C 4.981830 7.997575 8.971100 4.475642 6.121681 26 C 5.266550 2.375433 3.626658 2.358709 3.021611 27 C 6.424697 3.624939 2.348326 2.648798 3.667115 28 C 7.594727 4.078909 1.344125 4.034507 4.686439 29 C 7.841749 3.617567 2.352329 4.948076 5.160817 30 C 6.928435 2.343892 3.609727 4.798661 4.721755 31 C 5.608101 1.354903 4.068389 3.687029 3.689119 32 H 7.994283 6.931704 6.843318 4.793953 3.124786 33 H 6.784953 3.429439 5.072191 4.303358 2.136391 34 H 4.107355 4.782618 5.739362 0.977393 3.235255 35 H 2.844260 2.291427 6.230101 3.356930 4.116600 36 H 2.449201 7.253073 10.608339 6.045402 6.846030 37 H 4.424272 8.742956 11.364870 6.579643 7.295929 38 H 6.771314 10.820879 12.680478 7.986253 8.805306 39 H 7.122521 9.757402 9.747647 5.801861 7.474034 40 H 4.925763 7.377882 7.961536 3.627834 5.625426 41 H 6.561855 4.514052 2.590116 2.249200 3.779844 42 H 8.875262 4.505112 2.596590 5.992303 6.130329 43 H 7.369719 2.555279 4.509679 5.768241 5.451842 44 H 4.154739 2.315651 6.152684 3.361341 2.072818 45 H 3.493929 3.843429 6.773109 2.724637 2.043144 46 H 4.209977 4.652464 5.472928 2.626609 5.185005 47 H 3.464774 4.390633 6.573840 3.943765 5.962004 48 H 4.611187 3.469975 4.882249 3.361989 5.264101 6 7 8 9 10 6 N 0.000000 7 N 2.262875 0.000000 8 N 4.441571 6.435652 0.000000 9 N 9.183857 11.271787 7.633104 0.000000 10 C 1.321727 1.358182 5.736817 9.957037 0.000000 11 C 2.203814 1.321808 5.670647 11.346445 2.086681 12 C 2.433195 3.602928 3.376505 10.051523 3.472307 13 C 3.300470 4.419447 2.972270 10.015779 4.295620 14 C 4.609961 5.902244 2.478146 10.052635 5.731077 15 C 5.742539 6.941951 3.172654 10.365052 6.789779 16 C 4.708978 6.432061 1.304746 8.894475 5.982421 17 C 6.024088 8.037135 2.306655 7.760792 7.340242 18 C 5.238466 7.367696 1.378609 6.862937 6.544657 19 C 8.249272 10.395421 6.487260 1.163064 9.107422 20 C 5.628111 7.868425 2.462859 5.393498 6.850908 21 C 6.538031 8.792292 3.732573 4.832375 7.715828 22 C 7.264143 9.515874 4.877800 3.510128 8.333793 23 C 7.193542 9.404983 5.090139 2.592299 8.170808 24 C 6.373742 8.543803 4.252008 3.511433 7.354056 25 C 5.539921 7.737845 2.871016 4.834140 6.654104 26 C 4.033761 4.385135 4.429253 11.351390 4.667879 27 C 4.410503 4.499258 5.185515 11.517955 4.796499 28 C 5.498626 5.081132 6.535058 12.831778 5.648386 29 C 6.191083 5.538912 7.210539 13.923305 6.322365 30 C 5.929516 5.442153 6.691982 13.795940 6.224795 31 C 4.919703 4.885089 5.366956 12.576428 5.447215 32 H 2.100819 2.150900 6.355508 9.658668 1.081856 33 H 3.232641 2.148794 6.166631 12.291539 3.146614 34 H 3.247195 5.033968 1.916719 8.167367 4.388974 35 H 5.086243 6.135699 3.322264 10.948822 6.145620 36 H 6.893203 8.925594 3.350540 7.716915 8.192973 37 H 6.903058 9.111449 4.073281 5.635858 8.104712 38 H 8.093160 10.325014 5.836139 3.492077 9.130506 39 H 6.636697 8.693839 4.891990 3.494868 7.497411 40 H 5.132512 7.224773 2.524712 5.648324 6.224382 41 H 4.199327 4.564559 4.928021 10.709437 4.598702 42 H 7.139662 6.266673 8.283675 14.924782 7.149335 43 H 6.725917 6.112029 7.453350 14.709299 6.993328 44 H 3.260679 3.958119 4.089057 10.982975 4.117751 45 H 2.519287 4.186327 2.765976 9.227467 3.748316 46 H 5.644310 6.975032 2.990952 9.638832 6.676216 47 H 6.640193 7.930155 3.470089 10.544167 7.749321 48 H 6.089316 6.953962 4.179879 11.327721 6.994904 11 12 13 14 15 11 C 0.000000 12 C 2.524565 0.000000 13 C 3.388765 1.554223 0.000000 14 C 4.798776 2.544559 1.566221 0.000000 15 C 5.898193 3.919106 2.563772 1.534438 0.000000 16 C 5.452666 2.969489 2.522874 1.504266 2.481318 17 C 7.212935 4.789299 4.818570 3.915603 4.673142 18 C 6.675767 4.387634 4.271683 3.671104 4.347228 19 C 10.383878 8.973931 8.931727 8.921169 9.263582 20 C 7.392172 5.369037 5.284861 4.934025 5.478673 21 C 8.379492 6.411736 6.530161 6.146770 6.769550 22 C 9.260303 7.492311 7.597161 7.345126 7.885390 23 C 9.265069 7.684525 7.632056 7.544232 7.934375 24 C 8.381314 6.840550 6.600804 6.599562 6.872622 25 C 7.403725 5.641597 5.345207 5.237464 5.562320 26 C 3.317133 2.518117 1.524993 2.537911 2.998430 27 C 3.741882 3.586785 2.534302 3.622929 3.665010 28 C 4.408544 4.728596 3.809564 4.770506 4.656853 29 C 4.714803 5.088782 4.354173 5.125963 5.095357 30 C 4.378865 4.399512 3.851637 4.424458 4.636263 31 C 3.683399 3.113872 2.564737 3.127734 3.616362 32 H 3.131471 4.458968 5.220927 6.634595 7.640524 33 H 1.081070 2.860235 3.594273 4.874963 5.921373 34 H 4.394280 2.661276 1.923746 2.476278 3.072549 35 H 4.912054 2.737923 2.169051 1.093480 2.154570 36 H 8.130967 5.747369 5.877872 4.951786 5.672251 37 H 8.619770 6.563953 6.821762 6.313123 7.047510 38 H 10.096167 8.353177 8.558797 8.276120 8.864132 39 H 8.632761 7.298035 6.942272 7.075436 7.214470 40 H 6.856749 5.154914 4.629074 4.613518 4.790566 41 H 4.029727 3.826517 2.725396 3.862852 3.818092 42 H 5.547665 6.136988 5.438046 6.176696 6.058997 43 H 5.024646 5.080451 4.701002 5.099552 5.348801 44 H 2.722204 1.091211 2.189401 2.814671 4.226144 45 H 3.300997 1.091336 2.177555 2.731169 4.177298 46 H 6.082137 4.225621 2.786890 2.169896 1.092406 47 H 6.849157 4.711692 3.515118 2.171809 1.093040 48 H 5.881390 4.241642 2.830940 2.174930 1.092708 16 17 18 19 20 16 C 0.000000 17 C 2.433321 0.000000 18 C 2.229695 1.371871 0.000000 19 C 7.740755 6.611449 5.699879 0.000000 20 C 3.597256 2.535839 1.469538 4.230436 0.000000 21 C 4.722831 3.029005 2.502969 3.717951 1.403073 22 C 5.979349 4.406671 3.774514 2.452439 2.424829 23 C 6.327855 5.207200 4.270653 1.429236 2.801201 24 C 5.545034 4.944347 3.764555 2.452854 2.425106 25 C 4.161400 3.763886 2.486768 3.718974 1.402459 26 C 3.865336 6.248179 5.757878 10.295889 6.765829 27 C 4.872881 7.237980 6.553768 10.527728 7.370429 28 C 6.127708 8.531068 7.906743 11.862535 8.750321 29 C 6.579259 8.992338 8.555217 12.914397 9.549922 30 C 5.874876 8.222852 7.968382 12.735884 9.099138 31 C 4.533495 6.861066 6.616157 11.495571 7.771082 32 H 6.766652 7.938110 7.054421 8.902605 7.150104 33 H 5.732909 7.627683 7.224647 11.299230 8.088717 34 H 2.431061 4.181524 3.166408 7.104314 3.778836 35 H 2.119283 4.263773 4.332874 9.803785 5.702936 36 H 3.492117 1.080562 2.215685 6.607513 2.940388 37 H 4.829218 2.742009 2.729825 4.583341 2.163138 38 H 6.866913 5.070020 4.648529 2.674750 3.408171 39 H 6.187050 5.883374 4.634019 2.675892 3.408471 40 H 3.783201 4.034594 2.687245 4.593216 2.152228 41 H 4.889330 7.133894 6.273800 9.762190 6.903710 42 H 7.643478 10.059035 9.631591 13.931794 10.620130 43 H 6.520704 8.784623 8.671304 13.631089 9.876851 44 H 3.383726 5.143328 5.012084 9.889194 6.133643 45 H 2.554145 3.924891 3.538967 8.136075 4.485795 46 H 2.767143 4.797977 4.189082 8.574512 5.085190 47 H 2.690779 4.482565 4.395142 9.433941 5.581217 48 H 3.436310 5.707172 5.403770 10.242324 6.526814 21 22 23 24 25 21 C 0.000000 22 C 1.385203 0.000000 23 C 2.411816 1.402740 0.000000 24 C 2.790074 2.427806 1.401745 0.000000 25 C 2.415414 2.790016 2.411793 1.386223 0.000000 26 C 8.038711 9.080451 9.035665 7.927232 6.716376 27 C 8.702540 9.610728 9.366153 8.144281 7.059325 28 C 10.085835 10.994173 10.725087 9.481185 8.420636 29 C 10.849305 11.857320 11.714449 10.524975 9.383034 30 C 10.333157 11.441167 11.461187 10.366246 9.135300 31 C 8.979325 10.111178 10.192693 9.150224 7.887616 32 H 7.922802 8.373466 8.107640 7.346592 6.837477 33 H 9.103550 10.068838 10.130475 9.229337 8.171966 34 H 5.108966 6.003738 5.850935 4.734185 3.541327 35 H 6.804335 8.074433 8.403728 7.546532 6.171366 36 H 2.932347 4.252801 5.275533 5.288163 4.291227 37 H 1.085076 2.133079 3.389864 3.874911 3.403885 38 H 2.147336 1.084662 2.159170 3.410175 3.874649 39 H 3.874843 3.410468 2.158383 1.084778 2.148391 40 H 3.397309 3.874184 3.395171 2.143039 1.084191 41 H 8.253289 9.046860 8.671150 7.397533 6.413876 42 H 11.926510 12.923485 12.751661 11.541543 10.421503 43 H 11.064672 12.224882 12.327787 11.278525 10.014889 44 H 7.098100 8.256956 8.570629 7.793886 6.557345 45 H 5.425996 6.527676 6.827933 6.109316 4.918583 46 H 6.442098 7.429287 7.308231 6.150778 4.920429 47 H 6.779025 7.935147 8.090049 7.124708 5.812738 48 H 7.832579 8.935469 8.935619 7.822563 6.540383 26 27 28 29 30 26 C 0.000000 27 C 1.395910 0.000000 28 C 2.410304 1.386701 0.000000 29 C 2.829280 2.430473 1.386428 0.000000 30 C 2.445868 2.787276 2.383030 1.391386 0.000000 31 C 1.396727 2.380960 2.724299 2.396730 1.385629 32 H 5.638289 5.629430 6.454820 7.218834 7.226499 33 H 3.163245 3.683951 4.097674 4.094863 3.621597 34 H 3.196219 3.611385 4.996522 5.879398 5.636228 35 H 2.765112 4.043004 5.001110 5.058355 4.105294 36 H 7.302315 8.314191 9.602142 10.032830 9.218689 37 H 8.341793 9.146907 10.517376 11.167272 10.526672 38 H 10.058667 10.634537 12.020278 12.854093 12.391837 39 H 8.150268 8.182501 9.465000 10.601110 10.584256 40 H 5.897484 6.123912 7.462365 8.473582 8.317788 41 H 2.147496 1.082750 2.148322 3.405875 3.869937 42 H 3.913246 3.406977 2.148860 1.084163 2.164793 43 H 3.413056 3.871190 3.380956 2.164690 1.084449 44 H 2.742011 3.991972 4.931932 4.989353 4.054715 45 H 3.462761 4.491336 5.717433 6.141307 5.436162 46 H 3.324129 3.653952 4.733635 5.438518 5.221747 47 H 4.007963 4.727078 5.638552 5.958997 5.404776 48 H 2.666614 3.192119 3.927453 4.234300 3.845796 31 32 33 34 35 31 C 0.000000 32 H 6.485882 0.000000 33 H 3.118428 4.162490 0.000000 34 H 4.435591 5.020110 4.971539 0.000000 35 H 2.833861 7.123859 4.783826 3.479600 0.000000 36 H 7.858928 8.741178 8.550638 5.223977 5.207011 37 H 9.149348 8.377478 9.278911 5.637150 6.817706 38 H 11.045731 9.127307 10.908413 7.027136 8.943015 39 H 9.445614 7.402234 9.505440 5.022527 8.084627 40 H 7.129651 6.475913 7.585988 2.757344 5.630159 41 H 3.369530 5.288581 4.240784 3.171408 4.523046 42 H 3.390734 8.002101 4.862026 6.933427 6.065331 43 H 2.136356 8.015609 4.126208 6.557514 4.577485 44 H 2.809092 5.155181 2.682098 3.643059 2.561365 45 H 4.107626 4.597735 3.789300 2.556659 3.021118 46 H 4.247833 7.419811 6.259214 2.651605 3.062893 47 H 4.427759 8.597278 6.840042 3.881779 2.513497 48 H 3.064318 7.889438 5.745007 3.746690 2.475770 36 37 38 39 40 36 H 0.000000 37 H 2.312876 0.000000 38 H 4.712847 2.457189 0.000000 39 H 6.302132 4.959649 4.305822 0.000000 40 H 4.763123 4.300683 4.958828 2.472910 0.000000 41 H 8.210930 8.808430 10.092381 7.334095 5.433719 42 H 11.095614 12.250381 13.925602 11.576190 9.491757 43 H 9.731311 11.175098 13.144390 11.548667 9.238912 44 H 6.034503 7.109524 9.064466 8.308947 6.115152 45 H 4.830492 5.527202 7.346021 6.681117 4.607132 46 H 5.808967 6.878079 8.454571 6.377217 4.041233 47 H 5.372691 6.965357 8.864416 7.543107 5.155838 48 H 6.703282 8.112592 9.924792 8.087694 5.702723 41 42 43 44 45 41 H 0.000000 42 H 4.291289 0.000000 43 H 4.953930 2.522943 0.000000 44 H 4.477061 5.989578 4.533642 0.000000 45 H 4.567112 7.200578 6.087145 1.772236 0.000000 46 H 3.494834 6.393030 6.056472 4.767276 4.408128 47 H 4.896584 6.872468 5.984034 4.909721 4.823196 48 H 3.556774 5.130745 4.542090 4.415794 4.737550 46 47 48 46 H 0.000000 47 H 1.775401 0.000000 48 H 1.774650 1.771091 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2295883 0.0722156 0.0655257 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2349526063 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-53453.chk" B after Tr= 0.000018 0.000009 -0.000013 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40649283. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 3389. Iteration 1 A*A^-1 deviation from orthogonality is 3.07D-15 for 3015 2545. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 1887. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2071 699. Error on total polarization charges = 0.00935 SCF Done: E(RAPF) = -1794.20712089 A.U. after 4 cycles NFock= 4 Conv=0.36D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000016 0.000000207 0.000000084 2 9 0.000000123 0.000000880 0.000000439 3 9 -0.000000104 0.000000707 0.000000169 4 8 -0.000000077 0.000000164 -0.000000088 5 7 0.000000538 -0.000000194 0.000000523 6 7 0.000000212 -0.000000312 0.000000483 7 7 0.000000545 -0.000000188 0.000000618 8 7 0.000000057 -0.000000197 -0.000000126 9 7 -0.000000390 -0.000001673 -0.000000819 10 6 0.000000428 -0.000000450 0.000000449 11 6 0.000000413 0.000000158 0.000000610 12 6 0.000000398 0.000000290 0.000000354 13 6 0.000000109 0.000000094 0.000000306 14 6 -0.000000055 0.000000341 0.000000001 15 6 -0.000000327 0.000000634 -0.000000196 16 6 -0.000000291 0.000000279 -0.000000002 17 6 -0.000000066 -0.000000099 -0.000000234 18 6 -0.000000179 -0.000000189 -0.000000203 19 6 -0.000000465 -0.000001381 -0.000000822 20 6 -0.000000216 -0.000000524 -0.000000468 21 6 -0.000000213 -0.000000768 -0.000000403 22 6 -0.000000348 -0.000001010 -0.000000474 23 6 -0.000000212 -0.000001182 -0.000000584 24 6 -0.000000342 -0.000000900 -0.000000644 25 6 -0.000000373 -0.000000560 -0.000000515 26 6 0.000000139 0.000000510 0.000000282 27 6 0.000000121 0.000000443 0.000000057 28 6 0.000000038 0.000000818 -0.000000033 29 6 0.000000130 0.000000934 0.000000482 30 6 0.000000246 0.000000976 0.000000459 31 6 0.000000155 0.000000888 0.000000073 32 1 0.000000513 -0.000000664 0.000000513 33 1 0.000000538 0.000000283 0.000000728 34 1 -0.000000101 -0.000000047 -0.000000145 35 1 0.000000054 0.000000598 0.000000179 36 1 -0.000000140 -0.000000175 -0.000000236 37 1 -0.000000093 -0.000000740 -0.000000273 38 1 -0.000000236 -0.000001211 -0.000000489 39 1 -0.000000405 -0.000000965 -0.000000727 40 1 -0.000000294 -0.000000472 -0.000000458 41 1 -0.000000041 0.000000278 0.000000049 42 1 0.000000155 0.000001126 0.000000451 43 1 0.000000315 0.000001166 0.000000587 44 1 0.000000342 0.000000257 0.000000574 45 1 0.000000248 -0.000000023 0.000000285 46 1 -0.000000287 0.000000432 -0.000000325 47 1 -0.000000311 0.000000690 -0.000000305 48 1 -0.000000238 0.000000778 -0.000000184 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001673 RMS 0.000000501 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000380 RMS 0.000000060 Search for a local minimum. Step number 169 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 169 DE= 2.09D-11 DEPred=-1.57D-11 R=-1.33D+00 Trust test=-1.33D+00 RLast= 8.08D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 0 0 -1 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 ITU= 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 -1 -1 0 ITU= -1 -1 -1 -1 0 -1 0 0 -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 ITU= 0 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 -1 -1 0 0 -1 -1 0 -1 -1 0 0 -1 0 -1 Eigenvalues --- 0.00222 0.00286 0.00302 0.00402 0.00504 Eigenvalues --- 0.00813 0.00948 0.01268 0.01473 0.01637 Eigenvalues --- 0.01795 0.01929 0.02049 0.02068 0.02079 Eigenvalues --- 0.02129 0.02143 0.02154 0.02175 0.02186 Eigenvalues --- 0.02195 0.02202 0.02213 0.02229 0.02234 Eigenvalues --- 0.02255 0.02268 0.02290 0.02305 0.02413 Eigenvalues --- 0.02476 0.02502 0.03123 0.04586 0.04694 Eigenvalues --- 0.04884 0.05088 0.05497 0.05563 0.05582 Eigenvalues --- 0.05801 0.06104 0.06284 0.06627 0.07318 Eigenvalues --- 0.07400 0.08459 0.08638 0.09900 0.12600 Eigenvalues --- 0.15078 0.15507 0.15784 0.15944 0.15959 Eigenvalues --- 0.15994 0.16001 0.16002 0.16011 0.16021 Eigenvalues --- 0.16026 0.16121 0.16191 0.16967 0.18637 Eigenvalues --- 0.19119 0.19349 0.20690 0.21998 0.22062 Eigenvalues --- 0.22355 0.22818 0.23015 0.23409 0.23760 Eigenvalues --- 0.23982 0.24477 0.24678 0.24852 0.24981 Eigenvalues --- 0.25087 0.25173 0.25808 0.26404 0.26583 Eigenvalues --- 0.27226 0.28521 0.29405 0.30088 0.31096 Eigenvalues --- 0.32188 0.33623 0.34445 0.34502 0.34532 Eigenvalues --- 0.34671 0.34741 0.34816 0.34997 0.35354 Eigenvalues --- 0.35415 0.35439 0.35466 0.35496 0.35577 Eigenvalues --- 0.35686 0.35982 0.36126 0.36543 0.37110 Eigenvalues --- 0.39627 0.40892 0.41299 0.42137 0.42340 Eigenvalues --- 0.42872 0.44216 0.45320 0.45568 0.46570 Eigenvalues --- 0.46785 0.46879 0.47225 0.47366 0.47549 Eigenvalues --- 0.47935 0.48504 0.49181 0.51298 0.51475 Eigenvalues --- 0.52637 0.53756 0.54057 0.56218 0.59269 Eigenvalues --- 0.65091 0.67583 1.26679 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 169 168 167 166 165 164 163 162 161 160 RFO step: Lambda=-3.80961855D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.21648125D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001655 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28399 -0.00000 0.00000 -0.00000 -0.00000 3.28399 R2 3.24078 -0.00000 0.00000 -0.00000 -0.00000 3.24078 R3 2.56039 0.00000 0.00000 0.00000 0.00000 2.56040 R4 2.54003 -0.00000 0.00000 -0.00000 -0.00000 2.54003 R5 2.65203 -0.00000 0.00000 -0.00000 -0.00000 2.65202 R6 1.84701 -0.00000 0.00000 -0.00000 -0.00000 1.84701 R7 2.55187 -0.00000 0.00000 -0.00000 -0.00000 2.55187 R8 2.54375 0.00000 0.00000 0.00000 0.00000 2.54375 R9 2.73198 -0.00000 0.00000 -0.00000 -0.00000 2.73198 R10 2.49770 0.00000 0.00000 0.00000 0.00000 2.49770 R11 2.56659 0.00000 0.00000 0.00000 0.00000 2.56659 R12 2.49785 -0.00000 0.00000 -0.00000 -0.00000 2.49785 R13 2.46561 0.00000 0.00000 0.00000 0.00000 2.46561 R14 2.60519 -0.00000 0.00000 -0.00000 -0.00000 2.60519 R15 2.19787 0.00000 0.00000 0.00000 0.00000 2.19787 R16 2.04441 0.00000 0.00000 0.00000 0.00000 2.04441 R17 2.04293 -0.00000 0.00000 -0.00000 -0.00000 2.04293 R18 2.93706 0.00000 0.00000 0.00000 0.00000 2.93706 R19 2.06209 -0.00000 0.00000 -0.00000 -0.00000 2.06209 R20 2.06233 -0.00000 0.00000 -0.00000 -0.00000 2.06233 R21 2.95973 0.00000 0.00000 0.00000 0.00000 2.95973 R22 2.88182 0.00000 0.00000 0.00000 0.00000 2.88182 R23 2.89967 0.00000 0.00000 0.00000 0.00000 2.89967 R24 2.84265 0.00000 0.00000 0.00000 0.00000 2.84265 R25 2.06638 -0.00000 0.00000 -0.00000 -0.00000 2.06638 R26 2.06435 0.00000 0.00000 0.00000 0.00000 2.06435 R27 2.06555 -0.00000 0.00000 -0.00000 -0.00000 2.06555 R28 2.06492 0.00000 0.00000 0.00000 0.00000 2.06492 R29 2.59246 -0.00000 0.00000 0.00000 0.00000 2.59246 R30 2.04197 -0.00000 0.00000 -0.00000 -0.00000 2.04197 R31 2.77702 -0.00000 0.00000 -0.00000 -0.00000 2.77702 R32 2.70086 -0.00000 0.00000 -0.00000 -0.00000 2.70086 R33 2.65142 -0.00000 0.00000 0.00000 0.00000 2.65142 R34 2.65026 -0.00000 0.00000 -0.00000 -0.00000 2.65026 R35 2.61765 -0.00000 0.00000 -0.00000 -0.00000 2.61765 R36 2.05050 -0.00000 0.00000 -0.00000 -0.00000 2.05050 R37 2.65080 0.00000 0.00000 0.00000 0.00000 2.65080 R38 2.04971 0.00000 0.00000 0.00000 0.00000 2.04971 R39 2.64891 0.00000 0.00000 -0.00000 -0.00000 2.64891 R40 2.61958 0.00000 0.00000 0.00000 0.00000 2.61958 R41 2.04993 0.00000 0.00000 0.00000 0.00000 2.04993 R42 2.04882 -0.00000 0.00000 -0.00000 -0.00000 2.04882 R43 2.63789 0.00000 0.00000 0.00000 0.00000 2.63789 R44 2.63943 0.00000 0.00000 0.00000 0.00000 2.63943 R45 2.62049 0.00000 0.00000 0.00000 0.00000 2.62049 R46 2.04610 0.00000 0.00000 0.00000 0.00000 2.04610 R47 2.61997 -0.00000 0.00000 -0.00000 -0.00000 2.61997 R48 2.62934 -0.00000 0.00000 -0.00000 -0.00000 2.62934 R49 2.04877 -0.00000 0.00000 -0.00000 -0.00000 2.04877 R50 2.61846 -0.00000 0.00000 -0.00000 -0.00000 2.61846 R51 2.04931 -0.00000 0.00000 -0.00000 -0.00000 2.04931 A1 1.56409 -0.00000 0.00000 -0.00000 -0.00000 1.56409 A2 1.85758 -0.00000 0.00000 -0.00000 -0.00000 1.85758 A3 1.91338 0.00000 0.00000 0.00000 0.00000 1.91338 A4 2.11061 -0.00000 0.00000 -0.00000 -0.00000 2.11061 A5 2.25878 -0.00000 0.00000 -0.00000 -0.00000 2.25878 A6 1.78734 -0.00000 0.00000 -0.00000 -0.00000 1.78733 A7 1.78476 -0.00000 0.00000 0.00000 0.00000 1.78476 A8 1.96107 -0.00000 0.00000 -0.00000 -0.00000 1.96107 A9 2.01072 0.00000 0.00000 0.00000 0.00000 2.01072 A10 2.12132 -0.00000 0.00000 -0.00000 -0.00000 2.12132 A11 2.15113 -0.00000 0.00000 0.00000 0.00000 2.15113 A12 1.92858 -0.00000 0.00000 -0.00000 -0.00000 1.92858 A13 2.14607 0.00000 0.00000 0.00000 0.00000 2.14607 A14 2.20848 0.00000 0.00000 0.00000 0.00000 2.20848 A15 1.96939 -0.00000 0.00000 -0.00000 -0.00000 1.96939 A16 1.89858 0.00000 0.00000 0.00000 0.00000 1.89858 A17 1.85784 0.00000 0.00000 -0.00000 -0.00000 1.85784 A18 1.92835 0.00000 0.00000 0.00000 0.00000 1.92835 A19 1.91199 0.00000 0.00000 -0.00000 -0.00000 1.91199 A20 1.89515 -0.00000 0.00000 -0.00000 -0.00000 1.89515 A21 1.91794 -0.00000 0.00000 -0.00000 -0.00000 1.91794 A22 1.92584 -0.00000 0.00000 0.00000 0.00000 1.92584 A23 1.87165 -0.00000 0.00000 -0.00000 -0.00000 1.87164 A24 1.90699 0.00000 0.00000 0.00000 0.00000 1.90699 A25 1.91502 0.00000 0.00000 0.00000 0.00000 1.91502 A26 1.92623 0.00000 0.00000 0.00000 0.00000 1.92623 A27 1.94689 -0.00000 0.00000 -0.00000 -0.00000 1.94689 A28 1.92833 0.00000 0.00000 0.00000 0.00000 1.92833 A29 1.88421 0.00000 0.00000 -0.00000 -0.00000 1.88421 A30 1.91082 0.00000 0.00000 -0.00000 -0.00000 1.91082 A31 1.90224 0.00000 0.00000 0.00000 0.00000 1.90224 A32 1.89015 -0.00000 0.00000 -0.00000 -0.00000 1.89015 A33 1.92431 -0.00000 0.00000 -0.00000 -0.00000 1.92431 A34 1.92629 0.00000 0.00000 0.00000 0.00000 1.92629 A35 1.93095 0.00000 0.00000 0.00000 0.00000 1.93096 A36 1.89643 0.00000 0.00000 -0.00000 -0.00000 1.89643 A37 1.89567 -0.00000 0.00000 -0.00000 -0.00000 1.89567 A38 1.88930 -0.00000 0.00000 -0.00000 -0.00000 1.88930 A39 1.98177 0.00000 0.00000 0.00000 0.00000 1.98177 A40 2.14274 0.00000 0.00000 0.00000 0.00000 2.14274 A41 2.15838 -0.00000 0.00000 -0.00000 -0.00000 2.15838 A42 1.92822 0.00000 0.00000 0.00000 0.00000 1.92822 A43 2.10590 -0.00000 0.00000 -0.00000 -0.00000 2.10590 A44 2.24879 0.00000 0.00000 0.00000 0.00000 2.24879 A45 1.98955 0.00000 0.00000 -0.00000 -0.00000 1.98955 A46 2.08861 -0.00000 0.00000 -0.00000 -0.00000 2.08860 A47 2.20493 0.00000 0.00000 0.00000 0.00000 2.20493 A48 2.11548 -0.00000 0.00000 -0.00000 -0.00000 2.11548 A49 2.09345 0.00000 0.00000 0.00000 0.00000 2.09345 A50 2.07426 0.00000 0.00000 -0.00000 -0.00000 2.07426 A51 2.10897 0.00000 0.00000 0.00000 0.00000 2.10897 A52 2.09847 0.00000 0.00000 0.00000 0.00000 2.09847 A53 2.07560 -0.00000 0.00000 -0.00000 -0.00000 2.07560 A54 2.09063 -0.00000 0.00000 0.00000 0.00000 2.09063 A55 2.09951 -0.00000 0.00000 -0.00000 -0.00000 2.09951 A56 2.09301 0.00000 0.00000 0.00000 0.00000 2.09301 A57 2.09417 0.00000 0.00000 0.00000 0.00000 2.09417 A58 2.09597 0.00000 0.00000 0.00000 0.00000 2.09597 A59 2.09304 -0.00000 0.00000 -0.00000 -0.00000 2.09304 A60 2.09057 0.00000 0.00000 0.00000 0.00000 2.09057 A61 2.09303 0.00000 0.00000 0.00000 0.00000 2.09303 A62 2.09958 -0.00000 0.00000 -0.00000 -0.00000 2.09958 A63 2.10886 0.00000 0.00000 0.00000 0.00000 2.10886 A64 2.08274 0.00000 0.00000 0.00000 0.00000 2.08274 A65 2.09156 -0.00000 0.00000 -0.00000 -0.00000 2.09156 A66 2.09976 -0.00000 0.00000 -0.00000 -0.00000 2.09976 A67 2.14152 0.00000 0.00000 0.00000 0.00000 2.14152 A68 2.04182 -0.00000 0.00000 -0.00000 -0.00000 2.04182 A69 2.09510 0.00000 0.00000 0.00000 0.00000 2.09510 A70 2.08655 -0.00000 0.00000 -0.00000 -0.00000 2.08655 A71 2.10154 0.00000 0.00000 0.00000 0.00000 2.10154 A72 2.07013 -0.00000 0.00000 -0.00000 -0.00000 2.07013 A73 2.07623 0.00000 0.00000 0.00000 0.00000 2.07623 A74 2.13682 0.00000 0.00000 -0.00000 -0.00000 2.13682 A75 2.06226 0.00000 0.00000 0.00000 0.00000 2.06226 A76 2.10090 -0.00000 0.00000 -0.00000 -0.00000 2.10090 A77 2.12003 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0.00000 -0.00285 D11 -3.13384 0.00000 0.00000 0.00000 0.00000 -3.13384 D12 -3.11304 0.00000 0.00000 0.00000 0.00000 -3.11304 D13 0.03915 0.00000 0.00000 0.00000 0.00000 0.03915 D14 -1.56341 0.00000 0.00000 -0.00000 -0.00000 -1.56341 D15 2.57340 -0.00000 0.00000 -0.00000 -0.00000 2.57340 D16 0.53431 -0.00000 0.00000 -0.00000 -0.00000 0.53431 D17 1.54370 0.00000 0.00000 -0.00000 -0.00000 1.54370 D18 -0.60267 -0.00000 0.00000 -0.00000 -0.00000 -0.60267 D19 -2.64176 -0.00000 0.00000 -0.00000 -0.00000 -2.64176 D20 -0.00034 0.00000 0.00000 0.00000 0.00000 -0.00034 D21 3.13367 0.00000 0.00000 0.00000 0.00000 3.13368 D22 -0.00129 -0.00000 0.00000 -0.00000 -0.00000 -0.00129 D23 -3.13516 -0.00000 0.00000 -0.00000 -0.00000 -3.13516 D24 0.00243 -0.00000 0.00000 -0.00000 -0.00000 0.00243 D25 3.13295 0.00000 0.00000 0.00000 0.00000 3.13295 D26 -0.00822 0.00000 0.00000 -0.00000 -0.00000 -0.00822 D27 -3.12400 0.00000 0.00000 0.00000 0.00000 -3.12400 D28 0.01375 0.00000 0.00000 0.00000 0.00000 0.01375 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0.00000 0.00000 0.01275 D103 0.00008 0.00000 0.00000 0.00000 0.00000 0.00008 D104 3.14111 0.00000 0.00000 0.00000 0.00000 3.14111 D105 -0.01083 -0.00000 0.00000 -0.00000 -0.00000 -0.01083 D106 3.12856 -0.00000 0.00000 -0.00000 -0.00000 3.12856 D107 -3.13885 -0.00000 0.00000 -0.00000 -0.00000 -3.13886 D108 0.00054 -0.00000 0.00000 -0.00000 -0.00000 0.00054 D109 3.14109 -0.00000 0.00000 0.00000 0.00000 3.14109 D110 -0.00063 -0.00000 0.00000 -0.00000 -0.00000 -0.00063 D111 0.00006 0.00000 0.00000 0.00000 0.00000 0.00006 D112 3.14153 -0.00000 0.00000 0.00000 0.00000 3.14153 D113 -3.14116 -0.00000 0.00000 -0.00000 -0.00000 -3.14116 D114 0.00016 -0.00000 0.00000 -0.00000 -0.00000 0.00016 D115 0.00055 -0.00000 0.00000 -0.00000 -0.00000 0.00055 D116 -3.14131 -0.00000 0.00000 -0.00000 -0.00000 -3.14131 D117 0.00006 0.00000 0.00000 0.00000 0.00000 0.00006 D118 -3.14080 0.00000 0.00000 0.00000 0.00000 -3.14080 D119 -3.14126 -0.00000 0.00000 0.00000 0.00000 -3.14126 D120 0.00106 0.00000 0.00000 0.00000 0.00000 0.00106 D121 3.13882 0.00000 0.00000 0.00000 0.00000 3.13882 D122 -0.00061 0.00000 0.00000 0.00000 0.00000 -0.00061 D123 -0.00349 0.00000 0.00000 0.00000 0.00000 -0.00349 D124 3.14026 0.00000 0.00000 0.00000 0.00000 3.14026 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 0.000017 0.000004 NO Predicted change in Energy=-6.850501D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965007 7.977803 6.696179 2 9 0 -2.000555 10.814037 2.790446 3 9 0 2.384590 9.355871 -0.047432 4 8 0 1.084284 8.430107 4.473323 5 7 0 1.112237 11.209729 5.093614 6 7 0 2.117113 10.937274 5.953585 7 7 0 2.694604 12.634666 4.573017 8 7 0 -0.488045 7.380431 6.491700 9 7 0 3.764726 4.202473 11.976112 10 6 0 3.038859 11.816494 5.600996 11 6 0 1.474422 12.219243 4.280176 12 6 0 -0.110566 10.438700 5.111384 13 6 0 -0.053999 9.196426 4.179094 14 6 0 -1.351654 8.342118 4.377333 15 6 0 -1.365910 7.116380 3.454369 16 6 0 -1.473553 7.894172 5.808173 17 6 0 -2.183212 7.277917 8.052647 18 6 0 -0.863216 7.031636 7.771603 19 6 0 2.980870 4.684909 11.265098 20 6 0 0.124510 6.436284 8.682369 21 6 0 -0.109848 6.366553 10.063972 22 6 0 0.820456 5.791093 10.913778 23 6 0 2.016713 5.277024 10.391876 24 6 0 2.266434 5.348604 9.014413 25 6 0 1.326450 5.923448 8.173224 26 6 0 0.067773 9.647529 2.727445 27 6 0 1.184455 9.289981 1.969985 28 6 0 1.297011 9.716446 0.655299 29 6 0 0.330566 10.498858 0.042114 30 6 0 -0.788110 10.862856 0.785097 31 6 0 -0.898399 10.436320 2.098821 32 1 0 3.991820 11.872382 6.110067 33 1 0 0.826382 12.616671 3.511536 34 1 0 0.907644 7.989445 5.327673 35 1 0 -2.211413 8.975232 4.141369 36 1 0 -2.733406 7.070018 8.959112 37 1 0 -1.019845 6.780935 10.485376 38 1 0 0.631559 5.744498 11.980848 39 1 0 3.191776 4.951547 8.610890 40 1 0 1.515271 5.972377 7.106724 41 1 0 1.959304 8.679498 2.416377 42 1 0 0.452554 10.813418 -0.988216 43 1 0 -1.576567 11.472912 0.358252 44 1 0 -0.940308 11.089425 4.830622 45 1 0 -0.256494 10.114575 6.143208 46 1 0 -0.483929 6.497377 3.634077 47 1 0 -2.259256 6.513444 3.636411 48 1 0 -1.368450 7.423871 2.405821 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.922311 0.000000 3 F 8.717428 5.423033 0.000000 4 O 4.641382 4.246343 4.794274 0.000000 5 N 5.444032 3.892380 5.611241 2.848130 0.000000 6 N 5.927720 5.193826 6.211649 3.089304 1.350393 7 N 7.630556 5.341981 5.674077 4.503486 2.192111 8 N 2.556170 5.270352 7.410441 2.765481 4.379392 9 N 9.349873 12.701485 13.154007 9.019396 10.173796 10 C 7.209811 5.856603 6.195762 4.069352 2.082660 11 C 6.598137 4.033530 5.268349 3.814062 1.346097 12 C 4.088450 3.016569 5.831955 2.422651 1.445700 13 C 4.036673 2.886882 4.882178 1.403391 2.499969 14 C 2.848277 3.008266 5.879265 2.439416 3.847987 15 C 3.715977 3.810018 5.598588 2.961013 5.058047 16 C 1.737810 4.232023 7.163095 2.934549 4.264953 17 C 1.714949 6.342576 9.528588 4.981529 5.922415 18 C 2.543481 6.357046 8.779956 4.077638 5.341396 19 C 8.189727 11.584495 12.253439 7.984469 9.173456 20 C 3.983259 7.641687 9.478469 4.755267 6.053144 21 C 4.700010 8.732644 10.835070 6.077793 7.046582 22 C 6.074502 9.958744 11.631951 6.965160 7.957454 23 C 6.765347 10.226373 11.213897 6.770570 8.005414 24 C 6.297211 9.317506 9.909045 5.613789 7.145462 25 C 4.981831 7.997570 8.971085 4.475628 6.121655 26 C 5.266554 2.375434 3.626658 2.358708 3.021610 27 C 6.424699 3.624940 2.348326 2.648796 3.667112 28 C 7.594729 4.078909 1.344125 4.034505 4.686436 29 C 7.841754 3.617567 2.352329 4.948074 5.160814 30 C 6.928441 2.343892 3.609727 4.798660 4.721754 31 C 5.608108 1.354903 4.068389 3.687030 3.689119 32 H 7.994293 6.931705 6.843304 4.793950 3.124786 33 H 6.784960 3.429436 5.072187 4.303356 2.136391 34 H 4.107356 4.782621 5.739359 0.977393 3.235254 35 H 2.844261 2.291432 6.230103 3.356930 4.116600 36 H 2.449199 7.253081 10.608338 6.045403 6.846039 37 H 4.424270 8.742977 11.364881 6.579659 7.295964 38 H 6.771312 10.820894 12.680484 7.986263 8.805328 39 H 7.122522 9.757390 9.747623 5.801841 7.473992 40 H 4.925766 7.377869 7.961513 3.627807 5.625381 41 H 6.561854 4.514052 2.590116 2.249196 3.779840 42 H 8.875267 4.505112 2.596590 5.992301 6.130326 43 H 7.369727 2.555279 4.509679 5.768241 5.451842 44 H 4.154745 2.315659 6.152688 3.361341 2.072819 45 H 3.493940 3.843437 6.773107 2.724635 2.043143 46 H 4.209974 4.652464 5.472924 2.626608 5.185003 47 H 3.464767 4.390636 6.573842 3.943764 5.962005 48 H 4.611183 3.469974 4.882252 3.361991 5.264101 6 7 8 9 10 6 N 0.000000 7 N 2.262876 0.000000 8 N 4.441570 6.435649 0.000000 9 N 9.183845 11.271773 7.633103 0.000000 10 C 1.321727 1.358182 5.736816 9.957023 0.000000 11 C 2.203814 1.321808 5.670645 11.346433 2.086681 12 C 2.433194 3.602927 3.376503 10.051513 3.472307 13 C 3.300470 4.419445 2.972269 10.015774 4.295618 14 C 4.609962 5.902242 2.478146 10.052635 5.731076 15 C 5.742540 6.941947 3.172656 10.365056 6.789777 16 C 4.708980 6.432062 1.304747 8.894475 5.982423 17 C 6.024097 8.037143 2.306654 7.760793 7.340252 18 C 5.238469 7.367699 1.378609 6.862937 6.544661 19 C 8.249261 10.395410 6.487260 1.163064 9.107410 20 C 5.628111 7.868424 2.462858 5.393499 6.850908 21 C 6.538052 8.792314 3.732575 4.832375 7.715852 22 C 7.264159 9.515891 4.877801 3.510128 8.333812 23 C 7.193534 9.404975 5.090139 2.592299 8.170800 24 C 6.373711 8.543771 4.252006 3.511433 7.354023 25 C 5.539891 7.737815 2.871013 4.834140 6.654073 26 C 4.033760 4.385130 4.429253 11.351385 4.667875 27 C 4.410499 4.499250 5.185513 11.517948 4.796491 28 C 5.498621 5.081121 6.535057 12.831770 5.648377 29 C 6.191079 5.538902 7.210539 13.923299 6.322356 30 C 5.929514 5.442145 6.691983 13.795936 6.224789 31 C 4.919703 4.885084 5.366957 12.576425 5.447211 32 H 2.100819 2.150900 6.355507 9.658653 1.081856 33 H 3.232641 2.148794 6.166628 12.291527 3.146614 34 H 3.247195 5.033965 1.916718 8.167363 4.388973 35 H 5.086244 6.135697 3.322264 10.948820 6.145619 36 H 6.893213 8.925605 3.350540 7.716919 8.192985 37 H 6.903100 9.111492 4.073286 5.635857 8.104757 38 H 8.093188 10.325044 5.836141 3.492077 9.130539 39 H 6.636648 8.693786 4.891986 3.494868 7.497355 40 H 5.132459 7.224721 2.524707 5.648323 6.224326 41 H 4.199322 4.564550 4.928017 10.709428 4.598694 42 H 7.139658 6.266662 8.283675 14.924775 7.149326 43 H 6.725916 6.112022 7.453353 14.709296 6.993323 44 H 3.260679 3.958120 4.089054 10.982964 4.117751 45 H 2.519286 4.186327 2.765972 9.227455 3.748316 46 H 5.644309 6.975026 2.990955 9.638839 6.676212 47 H 6.640194 7.930152 3.470090 10.544172 7.749319 48 H 6.089317 6.953958 4.179881 11.327726 6.994902 11 12 13 14 15 11 C 0.000000 12 C 2.524565 0.000000 13 C 3.388763 1.554224 0.000000 14 C 4.798775 2.544560 1.566221 0.000000 15 C 5.898191 3.919107 2.563772 1.534438 0.000000 16 C 5.452666 2.969490 2.522875 1.504267 2.481318 17 C 7.212942 4.789304 4.818572 3.915603 4.673139 18 C 6.675769 4.387635 4.271683 3.671104 4.347228 19 C 10.383868 8.973923 8.931723 8.921169 9.263586 20 C 7.392170 5.369034 5.284860 4.934025 5.478674 21 C 8.379511 6.411749 6.530169 6.146772 6.769548 22 C 9.260317 7.492318 7.597167 7.345128 7.885389 23 C 9.265062 7.684518 7.632053 7.544232 7.934379 24 C 8.381287 6.840529 6.600792 6.599560 6.872629 25 C 7.403699 5.641576 5.345194 5.237461 5.562327 26 C 3.317129 2.518118 1.524994 2.537912 2.998430 27 C 3.741877 3.586785 2.534301 3.622929 3.665010 28 C 4.408538 4.728596 3.809564 4.770507 4.656854 29 C 4.714796 5.088784 4.354173 5.125965 5.095359 30 C 4.378860 4.399515 3.851639 4.424461 4.636264 31 C 3.683396 3.113876 2.564738 3.127737 3.616363 32 H 3.131471 4.458967 5.220925 6.634595 7.640521 33 H 1.081069 2.860235 3.594271 4.874961 5.921369 34 H 4.394278 2.661275 1.923745 2.476278 3.072549 35 H 4.912052 2.737923 2.169051 1.093480 2.154571 36 H 8.130976 5.747375 5.877874 4.951785 5.672247 37 H 8.619807 6.563979 6.821778 6.313128 7.047506 38 H 10.096192 8.353193 8.558807 8.276123 8.864129 39 H 8.632717 7.298004 6.942253 7.075432 7.214479 40 H 6.856703 5.154878 4.629051 4.613513 4.790578 41 H 4.029722 3.826516 2.725395 3.862851 3.818091 42 H 5.547659 6.136989 5.438046 6.176698 6.058999 43 H 5.024642 5.080454 4.701003 5.099556 5.348803 44 H 2.722205 1.091211 2.189402 2.814671 4.226144 45 H 3.300998 1.091336 2.177555 2.731171 4.177299 46 H 6.082132 4.225620 2.786888 2.169895 1.092406 47 H 6.849155 4.711693 3.515118 2.171810 1.093040 48 H 5.881388 4.241644 2.830941 2.174930 1.092708 16 17 18 19 20 16 C 0.000000 17 C 2.433321 0.000000 18 C 2.229695 1.371871 0.000000 19 C 7.740755 6.611450 5.699879 0.000000 20 C 3.597256 2.535839 1.469538 4.230437 0.000000 21 C 4.722832 3.029003 2.502969 3.717951 1.403073 22 C 5.979350 4.406670 3.774514 2.452439 2.424829 23 C 6.327856 5.207201 4.270654 1.429236 2.801202 24 C 5.545033 4.944349 3.764555 2.452854 2.425106 25 C 4.161398 3.763888 2.486768 3.718974 1.402459 26 C 3.865337 6.248181 5.757879 10.295885 6.765828 27 C 4.872881 7.237980 6.553766 10.527722 7.370426 28 C 6.127709 8.531069 7.906742 11.862528 8.750319 29 C 6.579261 8.992340 8.555218 12.914391 9.549921 30 C 5.874879 8.222857 7.968385 12.735881 9.099138 31 C 4.533498 6.861071 6.616160 11.495568 7.771083 32 H 6.766654 7.938120 7.054425 8.902592 7.150104 33 H 5.732908 7.627689 7.224648 11.299221 8.088716 34 H 2.431061 4.181525 3.166408 7.104312 3.778835 35 H 2.119283 4.263773 4.332874 9.803784 5.702935 36 H 3.492116 1.080562 2.215685 6.607516 2.940389 37 H 4.829221 2.742004 2.729826 4.583341 2.163138 38 H 6.866915 5.070018 4.648529 2.674750 3.408171 39 H 6.187048 5.883378 4.634019 2.675892 3.408471 40 H 3.783199 4.034598 2.687246 4.593216 2.152228 41 H 4.889327 7.133891 6.273796 9.762182 6.903705 42 H 7.643480 10.059037 9.631592 13.931788 10.620129 43 H 6.520708 8.784629 8.671308 13.631086 9.876853 44 H 3.383726 5.143331 5.012083 9.889184 6.133638 45 H 2.554148 3.924898 3.538968 8.136065 4.485791 46 H 2.767144 4.797975 4.189083 8.574517 5.085193 47 H 2.690778 4.482559 4.395141 9.433945 5.581217 48 H 3.436310 5.707169 5.403770 10.242328 6.526815 21 22 23 24 25 21 C 0.000000 22 C 1.385203 0.000000 23 C 2.411816 1.402741 0.000000 24 C 2.790073 2.427806 1.401745 0.000000 25 C 2.415414 2.790016 2.411793 1.386223 0.000000 26 C 8.038718 9.080456 9.035662 7.927221 6.716365 27 C 8.702545 9.610731 9.366148 8.144268 7.059312 28 C 10.085840 10.994176 10.725081 9.481171 8.420623 29 C 10.849312 11.857324 11.714445 10.524963 9.383023 30 C 10.333166 11.441173 11.461185 10.366236 9.135290 31 C 8.979335 10.111185 10.192692 9.150215 7.887607 32 H 7.922828 8.373486 8.107632 7.346555 6.837444 33 H 9.103567 10.068850 10.130468 9.229312 8.171942 34 H 5.108973 6.003743 5.850933 4.734174 3.541314 35 H 6.804338 8.074434 8.403727 7.546528 6.171362 36 H 2.932344 4.252799 5.275536 5.288168 4.291232 37 H 1.085076 2.133078 3.389864 3.874911 3.403885 38 H 2.147335 1.084662 2.159171 3.410175 3.874649 39 H 3.874843 3.410468 2.158384 1.084778 2.148391 40 H 3.397309 3.874183 3.395171 2.143039 1.084191 41 H 8.253292 9.046861 8.671142 7.397517 6.413860 42 H 11.926516 12.923489 12.751657 11.541531 10.421491 43 H 11.064682 12.224889 12.327786 11.278516 10.014881 44 H 7.098109 8.256961 8.570620 7.793865 6.557325 45 H 5.426008 6.527683 6.827924 6.109293 4.918559 46 H 6.442096 7.429287 7.308236 6.150787 4.920439 47 H 6.779017 7.935142 8.090052 7.124719 5.812749 48 H 7.832578 8.935469 8.935623 7.822570 6.540389 26 27 28 29 30 26 C 0.000000 27 C 1.395911 0.000000 28 C 2.410304 1.386701 0.000000 29 C 2.829280 2.430473 1.386428 0.000000 30 C 2.445868 2.787276 2.383030 1.391386 0.000000 31 C 1.396728 2.380961 2.724299 2.396730 1.385629 32 H 5.638284 5.629421 6.454809 7.218823 7.226492 33 H 3.163240 3.683947 4.097669 4.094858 3.621592 34 H 3.196218 3.611383 4.996520 5.879397 5.636228 35 H 2.765114 4.043006 5.001113 5.058359 4.105299 36 H 7.302317 8.314190 9.602143 10.032832 9.218693 37 H 8.341808 9.146920 10.517389 11.167287 10.526689 38 H 10.058677 10.634544 12.020286 12.854101 12.391848 39 H 8.150250 8.182480 9.464979 10.601090 10.584238 40 H 5.897463 6.123889 7.462343 8.473563 8.317771 41 H 2.147496 1.082750 2.148322 3.405875 3.869937 42 H 3.913246 3.406977 2.148860 1.084163 2.164793 43 H 3.413056 3.871190 3.380956 2.164689 1.084449 44 H 2.742014 3.991975 4.931936 4.989359 4.054722 45 H 3.462761 4.491334 5.717432 6.141308 5.436166 46 H 3.324126 3.653949 4.733632 5.438516 5.221745 47 H 4.007964 4.727079 5.638554 5.959000 5.404780 48 H 2.666615 3.192122 3.927456 4.234302 3.845797 31 32 33 34 35 31 C 0.000000 32 H 6.485878 0.000000 33 H 3.118424 4.162490 0.000000 34 H 4.435592 5.020108 4.971536 0.000000 35 H 2.833864 7.123858 4.783824 3.479599 0.000000 36 H 7.858933 8.741191 8.550645 5.223978 5.207010 37 H 9.149366 8.377527 9.278944 5.637164 6.817712 38 H 11.045743 9.127343 10.908436 7.027144 8.943017 39 H 9.445598 7.402172 9.505400 5.022509 8.084622 40 H 7.129634 6.475854 7.585946 2.757317 5.630154 41 H 3.369531 5.288571 4.240781 3.171404 4.523045 42 H 3.390734 8.002090 4.862021 6.933425 6.065335 43 H 2.136356 8.015603 4.126203 6.557514 4.577490 44 H 2.809099 5.155181 2.682100 3.643057 2.561365 45 H 4.107631 4.597734 3.789301 2.556656 3.021121 46 H 4.247831 7.419807 6.259208 2.651605 3.062893 47 H 4.427762 8.597276 6.840039 3.881778 2.513498 48 H 3.064319 7.889436 5.745004 3.746692 2.475770 36 37 38 39 40 36 H 0.000000 37 H 2.312865 0.000000 38 H 4.712843 2.457188 0.000000 39 H 6.302139 4.959648 4.305822 0.000000 40 H 4.763131 4.300683 4.958828 2.472909 0.000000 41 H 8.210928 8.808440 10.092386 7.334071 5.433693 42 H 11.095617 12.250396 13.925610 11.576170 9.491738 43 H 9.731318 11.175117 13.144402 11.548651 9.238897 44 H 6.034506 7.109547 9.064478 8.308917 6.115120 45 H 4.830500 5.527231 7.346036 6.681083 4.607094 46 H 5.808964 6.878075 8.454569 6.377230 4.041250 47 H 5.372684 6.965344 8.864407 7.543123 5.155858 48 H 6.703278 8.112589 9.924791 8.087702 5.702733 41 42 43 44 45 41 H 0.000000 42 H 4.291289 0.000000 43 H 4.953930 2.522942 0.000000 44 H 4.477062 5.989584 4.533650 0.000000 45 H 4.567108 7.200579 6.087150 1.772236 0.000000 46 H 3.494829 6.393027 6.056471 4.767275 4.408127 47 H 4.896583 6.872471 5.984039 4.909722 4.823197 48 H 3.556777 5.130748 4.542091 4.415796 4.737552 46 47 48 46 H 0.000000 47 H 1.775401 0.000000 48 H 1.774650 1.771091 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2295882 0.0722157 0.0655256 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2351359715 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-53453.chk" B after Tr= -0.000009 -0.000005 0.000008 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40649283. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 3151. Iteration 1 A*A^-1 deviation from orthogonality is 2.84D-15 for 1330 708. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 735. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 3642 725. Error on total polarization charges = 0.00935 SCF Done: E(RAPF) = -1794.20712089 A.U. after 4 cycles NFock= 4 Conv=0.24D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000060 0.000000284 -0.000000066 2 9 0.000000378 0.000000744 0.000000507 3 9 0.000000038 0.000000685 0.000000042 4 8 -0.000000019 -0.000000011 0.000000033 5 7 0.000000255 0.000000061 0.000000426 6 7 0.000000454 -0.000000361 0.000000337 7 7 0.000000567 -0.000000168 0.000000711 8 7 -0.000000231 0.000000004 -0.000000159 9 7 -0.000000465 -0.000001653 -0.000000880 10 6 0.000000493 -0.000000385 0.000000556 11 6 0.000000542 -0.000000017 0.000000629 12 6 0.000000180 0.000000017 0.000000330 13 6 0.000000049 0.000000389 0.000000008 14 6 -0.000000024 0.000000500 0.000000005 15 6 -0.000000212 0.000000589 -0.000000224 16 6 0.000000002 0.000000133 -0.000000120 17 6 -0.000000100 -0.000000112 -0.000000139 18 6 -0.000000124 -0.000000310 -0.000000224 19 6 -0.000000334 -0.000001433 -0.000000706 20 6 -0.000000216 -0.000000546 -0.000000328 21 6 -0.000000156 -0.000000758 -0.000000381 22 6 -0.000000191 -0.000001055 -0.000000514 23 6 -0.000000424 -0.000001077 -0.000000666 24 6 -0.000000374 -0.000000917 -0.000000621 25 6 -0.000000268 -0.000000662 -0.000000460 26 6 0.000000038 0.000000548 0.000000125 27 6 -0.000000045 0.000000545 0.000000146 28 6 0.000000035 0.000000659 0.000000349 29 6 0.000000161 0.000000992 0.000000252 30 6 0.000000178 0.000001013 0.000000452 31 6 0.000000167 0.000000697 0.000000605 32 1 0.000000475 -0.000000616 0.000000502 33 1 0.000000529 0.000000278 0.000000726 34 1 -0.000000073 -0.000000055 -0.000000099 35 1 0.000000019 0.000000617 0.000000114 36 1 -0.000000105 -0.000000199 -0.000000138 37 1 -0.000000129 -0.000000685 -0.000000276 38 1 -0.000000211 -0.000001207 -0.000000516 39 1 -0.000000441 -0.000000977 -0.000000703 40 1 -0.000000333 -0.000000465 -0.000000500 41 1 -0.000000081 0.000000349 -0.000000063 42 1 0.000000157 0.000001150 0.000000370 43 1 0.000000261 0.000001199 0.000000569 44 1 0.000000343 0.000000324 0.000000440 45 1 0.000000237 -0.000000050 0.000000314 46 1 -0.000000361 0.000000452 -0.000000348 47 1 -0.000000347 0.000000695 -0.000000284 48 1 -0.000000233 0.000000796 -0.000000132 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001653 RMS 0.000000498 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000347 RMS 0.000000049 Search for a local minimum. Step number 170 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 170 DE= -4.46D-11 DEPred=-6.85D-12 R= 6.51D+00 Trust test= 6.51D+00 RLast= 4.95D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 -1 0 0 -1 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 ITU= -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 -1 -1 ITU= 0 -1 -1 -1 -1 0 -1 0 0 -1 0 -1 -1 -1 0 -1 0 0 -1 0 ITU= -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 -1 -1 0 0 -1 -1 0 -1 -1 0 0 -1 0 Eigenvalues --- 0.00222 0.00286 0.00302 0.00402 0.00504 Eigenvalues --- 0.00813 0.00948 0.01268 0.01473 0.01637 Eigenvalues --- 0.01795 0.01929 0.02049 0.02068 0.02079 Eigenvalues --- 0.02129 0.02143 0.02154 0.02175 0.02186 Eigenvalues --- 0.02195 0.02202 0.02213 0.02229 0.02234 Eigenvalues --- 0.02255 0.02268 0.02290 0.02305 0.02413 Eigenvalues --- 0.02476 0.02502 0.03123 0.04586 0.04694 Eigenvalues --- 0.04884 0.05088 0.05497 0.05563 0.05582 Eigenvalues --- 0.05801 0.06104 0.06284 0.06627 0.07318 Eigenvalues --- 0.07400 0.08459 0.08638 0.09900 0.12600 Eigenvalues --- 0.15078 0.15507 0.15784 0.15944 0.15959 Eigenvalues --- 0.15994 0.16001 0.16002 0.16011 0.16021 Eigenvalues --- 0.16026 0.16121 0.16191 0.16967 0.18637 Eigenvalues --- 0.19119 0.19349 0.20690 0.21998 0.22062 Eigenvalues --- 0.22355 0.22818 0.23015 0.23409 0.23760 Eigenvalues --- 0.23982 0.24477 0.24678 0.24852 0.24981 Eigenvalues --- 0.25087 0.25173 0.25808 0.26404 0.26583 Eigenvalues --- 0.27226 0.28521 0.29405 0.30088 0.31096 Eigenvalues --- 0.32188 0.33623 0.34445 0.34502 0.34532 Eigenvalues --- 0.34671 0.34741 0.34816 0.34997 0.35354 Eigenvalues --- 0.35415 0.35439 0.35466 0.35496 0.35577 Eigenvalues --- 0.35686 0.35982 0.36126 0.36543 0.37110 Eigenvalues --- 0.39627 0.40892 0.41299 0.42137 0.42340 Eigenvalues --- 0.42872 0.44216 0.45320 0.45568 0.46570 Eigenvalues --- 0.46785 0.46879 0.47225 0.47366 0.47549 Eigenvalues --- 0.47935 0.48504 0.49181 0.51298 0.51475 Eigenvalues --- 0.52637 0.53756 0.54057 0.56218 0.59269 Eigenvalues --- 0.65091 0.67583 1.26679 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 170 169 168 167 166 165 164 163 162 161 RFO step: Lambda=-2.95620580D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.21648122D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001523 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28399 0.00000 0.00000 0.00000 0.00000 3.28399 R2 3.24078 0.00000 0.00000 0.00000 0.00000 3.24078 R3 2.56040 -0.00000 0.00000 -0.00000 -0.00000 2.56039 R4 2.54003 0.00000 0.00000 0.00000 0.00000 2.54003 R5 2.65202 0.00000 0.00000 0.00000 0.00000 2.65202 R6 1.84701 0.00000 0.00000 -0.00000 -0.00000 1.84701 R7 2.55187 0.00000 0.00000 0.00000 0.00000 2.55187 R8 2.54375 -0.00000 0.00000 -0.00000 -0.00000 2.54375 R9 2.73198 0.00000 0.00000 0.00000 0.00000 2.73198 R10 2.49770 -0.00000 0.00000 -0.00000 -0.00000 2.49770 R11 2.56659 -0.00000 0.00000 -0.00000 -0.00000 2.56659 R12 2.49785 0.00000 0.00000 0.00000 0.00000 2.49785 R13 2.46561 -0.00000 0.00000 -0.00000 -0.00000 2.46561 R14 2.60519 0.00000 0.00000 -0.00000 -0.00000 2.60519 R15 2.19787 -0.00000 0.00000 -0.00000 -0.00000 2.19787 R16 2.04441 -0.00000 0.00000 -0.00000 -0.00000 2.04441 R17 2.04293 -0.00000 0.00000 0.00000 0.00000 2.04293 R18 2.93706 -0.00000 0.00000 -0.00000 -0.00000 2.93706 R19 2.06209 0.00000 0.00000 0.00000 0.00000 2.06209 R20 2.06233 0.00000 0.00000 0.00000 0.00000 2.06233 R21 2.95973 -0.00000 0.00000 -0.00000 -0.00000 2.95973 R22 2.88182 -0.00000 0.00000 -0.00000 -0.00000 2.88182 R23 2.89967 -0.00000 0.00000 -0.00000 -0.00000 2.89967 R24 2.84265 0.00000 0.00000 -0.00000 -0.00000 2.84265 R25 2.06638 0.00000 0.00000 0.00000 0.00000 2.06638 R26 2.06435 -0.00000 0.00000 -0.00000 -0.00000 2.06435 R27 2.06555 0.00000 0.00000 0.00000 0.00000 2.06555 R28 2.06492 -0.00000 0.00000 -0.00000 -0.00000 2.06492 R29 2.59246 -0.00000 0.00000 -0.00000 -0.00000 2.59246 R30 2.04197 0.00000 0.00000 0.00000 0.00000 2.04197 R31 2.77702 0.00000 0.00000 0.00000 0.00000 2.77702 R32 2.70086 0.00000 0.00000 0.00000 0.00000 2.70086 R33 2.65142 -0.00000 0.00000 -0.00000 -0.00000 2.65142 R34 2.65026 0.00000 0.00000 0.00000 0.00000 2.65026 R35 2.61765 -0.00000 0.00000 0.00000 0.00000 2.61765 R36 2.05050 0.00000 0.00000 0.00000 0.00000 2.05050 R37 2.65080 -0.00000 0.00000 -0.00000 -0.00000 2.65080 R38 2.04971 -0.00000 0.00000 -0.00000 -0.00000 2.04971 R39 2.64891 -0.00000 0.00000 0.00000 0.00000 2.64891 R40 2.61958 -0.00000 0.00000 -0.00000 -0.00000 2.61958 R41 2.04993 -0.00000 0.00000 -0.00000 -0.00000 2.04993 R42 2.04882 0.00000 0.00000 0.00000 0.00000 2.04882 R43 2.63789 -0.00000 0.00000 -0.00000 -0.00000 2.63789 R44 2.63943 -0.00000 0.00000 -0.00000 -0.00000 2.63943 R45 2.62049 -0.00000 0.00000 -0.00000 -0.00000 2.62049 R46 2.04610 -0.00000 0.00000 -0.00000 -0.00000 2.04610 R47 2.61997 0.00000 0.00000 0.00000 0.00000 2.61997 R48 2.62934 0.00000 0.00000 0.00000 0.00000 2.62934 R49 2.04877 0.00000 0.00000 0.00000 0.00000 2.04877 R50 2.61846 0.00000 0.00000 0.00000 0.00000 2.61846 R51 2.04931 0.00000 0.00000 0.00000 0.00000 2.04931 A1 1.56409 0.00000 0.00000 -0.00000 -0.00000 1.56409 A2 1.85758 0.00000 0.00000 0.00000 0.00000 1.85758 A3 1.91338 -0.00000 0.00000 -0.00000 -0.00000 1.91338 A4 2.11061 0.00000 0.00000 0.00000 0.00000 2.11061 A5 2.25878 0.00000 0.00000 0.00000 0.00000 2.25878 A6 1.78733 0.00000 0.00000 0.00000 0.00000 1.78734 A7 1.78476 0.00000 0.00000 -0.00000 -0.00000 1.78476 A8 1.96107 0.00000 0.00000 0.00000 0.00000 1.96107 A9 2.01072 -0.00000 0.00000 -0.00000 -0.00000 2.01072 A10 2.12132 0.00000 0.00000 0.00000 0.00000 2.12132 A11 2.15113 0.00000 0.00000 -0.00000 -0.00000 2.15113 A12 1.92858 0.00000 0.00000 0.00000 0.00000 1.92858 A13 2.14607 -0.00000 0.00000 -0.00000 -0.00000 2.14607 A14 2.20848 -0.00000 0.00000 -0.00000 -0.00000 2.20848 A15 1.96939 0.00000 0.00000 0.00000 0.00000 1.96939 A16 1.89858 -0.00000 0.00000 -0.00000 -0.00000 1.89858 A17 1.85784 -0.00000 0.00000 0.00000 0.00000 1.85784 A18 1.92835 -0.00000 0.00000 -0.00000 -0.00000 1.92835 A19 1.91199 -0.00000 0.00000 0.00000 0.00000 1.91199 A20 1.89515 0.00000 0.00000 0.00000 0.00000 1.89515 A21 1.91794 0.00000 0.00000 0.00000 0.00000 1.91794 A22 1.92584 0.00000 0.00000 -0.00000 -0.00000 1.92584 A23 1.87164 0.00000 0.00000 0.00000 0.00000 1.87165 A24 1.90699 -0.00000 0.00000 -0.00000 -0.00000 1.90699 A25 1.91502 -0.00000 0.00000 -0.00000 -0.00000 1.91502 A26 1.92623 -0.00000 0.00000 -0.00000 -0.00000 1.92623 A27 1.94689 0.00000 0.00000 0.00000 0.00000 1.94689 A28 1.92833 -0.00000 0.00000 -0.00000 -0.00000 1.92833 A29 1.88421 -0.00000 0.00000 -0.00000 -0.00000 1.88421 A30 1.91082 -0.00000 0.00000 0.00000 0.00000 1.91082 A31 1.90224 -0.00000 0.00000 -0.00000 -0.00000 1.90224 A32 1.89015 0.00000 0.00000 0.00000 0.00000 1.89015 A33 1.92431 0.00000 0.00000 0.00000 0.00000 1.92431 A34 1.92629 -0.00000 0.00000 -0.00000 -0.00000 1.92629 A35 1.93096 -0.00000 0.00000 -0.00000 -0.00000 1.93096 A36 1.89643 0.00000 0.00000 0.00000 0.00000 1.89643 A37 1.89567 0.00000 0.00000 0.00000 0.00000 1.89567 A38 1.88930 0.00000 0.00000 0.00000 0.00000 1.88930 A39 1.98177 -0.00000 0.00000 -0.00000 -0.00000 1.98177 A40 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000098 0.000006 NO RMS Displacement 0.000015 0.000004 NO Predicted change in Energy=-5.596375D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965002 7.977807 6.696177 2 9 0 -2.000555 10.814031 2.790448 3 9 0 2.384591 9.355879 -0.047434 4 8 0 1.084289 8.430110 4.473324 5 7 0 1.112231 11.209733 5.093615 6 7 0 2.117107 10.937280 5.953589 7 7 0 2.694595 12.634677 4.573026 8 7 0 -0.488042 7.380428 6.491698 9 7 0 3.764719 4.202459 11.976112 10 6 0 3.038850 11.816504 5.601005 11 6 0 1.474416 12.219250 4.280180 12 6 0 -0.110569 10.438701 5.111382 13 6 0 -0.053997 9.196426 4.179092 14 6 0 -1.351649 8.342115 4.377330 15 6 0 -1.365901 7.116376 3.454368 16 6 0 -1.473549 7.894170 5.808170 17 6 0 -2.183208 7.277922 8.052647 18 6 0 -0.863213 7.031636 7.771602 19 6 0 2.980864 4.684898 11.265098 20 6 0 0.124512 6.436284 8.682369 21 6 0 -0.109835 6.366577 10.063975 22 6 0 0.820466 5.791114 10.913781 23 6 0 2.016710 5.277017 10.391876 24 6 0 2.266421 5.348573 9.014409 25 6 0 1.326439 5.923421 8.173220 26 6 0 0.067775 9.647529 2.727444 27 6 0 1.184457 9.289985 1.969983 28 6 0 1.297012 9.716450 0.655297 29 6 0 0.330563 10.498859 0.042113 30 6 0 -0.788113 10.862853 0.785097 31 6 0 -0.898400 10.436317 2.098821 32 1 0 3.991809 11.872397 6.110079 33 1 0 0.826377 12.616676 3.511539 34 1 0 0.907649 7.989447 5.327673 35 1 0 -2.211409 8.975226 4.141365 36 1 0 -2.733401 7.070026 8.959113 37 1 0 -1.019822 6.780982 10.485380 38 1 0 0.631578 5.744538 11.980854 39 1 0 3.191753 4.951495 8.610885 40 1 0 1.515251 5.972332 7.106718 41 1 0 1.959309 8.679504 2.416374 42 1 0 0.452549 10.813419 -0.988217 43 1 0 -1.576572 11.472908 0.358253 44 1 0 -0.940312 11.089424 4.830615 45 1 0 -0.256500 10.114576 6.143206 46 1 0 -0.483919 6.497374 3.634078 47 1 0 -2.259246 6.513439 3.636407 48 1 0 -1.368438 7.423866 2.405819 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.922301 0.000000 3 F 8.717427 5.423033 0.000000 4 O 4.641381 4.246341 4.794277 0.000000 5 N 5.444023 3.892377 5.611244 2.848131 0.000000 6 N 5.927710 5.193823 6.211655 3.089304 1.350393 7 N 7.630547 5.341982 5.674088 4.503489 2.192111 8 N 2.556170 5.270349 7.410444 2.765482 4.379393 9 N 9.349873 12.701484 13.154017 9.019400 10.173807 10 C 7.209802 5.856602 6.195773 4.069354 2.082660 11 C 6.598129 4.033530 5.268354 3.814064 1.346097 12 C 4.088442 3.016563 5.831956 2.422652 1.445700 13 C 4.036670 2.886879 4.882178 1.403391 2.499969 14 C 2.848277 3.008263 5.879264 2.439416 3.847987 15 C 3.715982 3.810017 5.598588 2.961013 5.058048 16 C 1.737811 4.232018 7.163096 2.934549 4.264951 17 C 1.714949 6.342567 9.528589 4.981528 5.922409 18 C 2.543481 6.357040 8.779958 4.077638 5.341394 19 C 8.189726 11.584494 12.253448 7.984473 9.173465 20 C 3.983259 7.641683 9.478474 4.755268 6.053145 21 C 4.700011 8.732632 10.835068 6.077786 7.046566 22 C 6.074502 9.958735 11.631951 6.965155 7.957443 23 C 6.765347 10.226370 11.213904 6.770573 8.005421 24 C 6.297210 9.317511 9.909060 5.613801 7.145486 25 C 4.981830 7.997575 8.971099 4.475641 6.121679 26 C 5.266550 2.375434 3.626658 2.358709 3.021611 27 C 6.424698 3.624939 2.348326 2.648799 3.667115 28 C 7.594727 4.078909 1.344125 4.034507 4.686438 29 C 7.841750 3.617567 2.352329 4.948076 5.160816 30 C 6.928435 2.343892 3.609727 4.798661 4.721754 31 C 5.608101 1.354903 4.068389 3.687029 3.689119 32 H 7.994283 6.931704 6.843317 4.793953 3.124786 33 H 6.784953 3.429438 5.072191 4.303358 2.136391 34 H 4.107355 4.782618 5.739362 0.977393 3.235256 35 H 2.844260 2.291427 6.230101 3.356930 4.116600 36 H 2.449200 7.253073 10.608339 6.045402 6.846031 37 H 4.424271 8.742958 11.364872 6.579645 7.295932 38 H 6.771314 10.820880 12.680479 7.986254 8.805308 39 H 7.122521 9.757401 9.747646 5.801860 7.474031 40 H 4.925763 7.377881 7.961535 3.627832 5.625422 41 H 6.561855 4.514052 2.590116 2.249200 3.779844 42 H 8.875262 4.505112 2.596590 5.992303 6.130329 43 H 7.369719 2.555279 4.509679 5.768242 5.451842 44 H 4.154738 2.315651 6.152684 3.361341 2.072819 45 H 3.493930 3.843430 6.773109 2.724637 2.043143 46 H 4.209977 4.652464 5.472928 2.626609 5.185005 47 H 3.464774 4.390633 6.573841 3.943765 5.962004 48 H 4.611187 3.469975 4.882249 3.361989 5.264101 6 7 8 9 10 6 N 0.000000 7 N 2.262875 0.000000 8 N 4.441571 6.435652 0.000000 9 N 9.183857 11.271786 7.633104 0.000000 10 C 1.321727 1.358182 5.736817 9.957036 0.000000 11 C 2.203814 1.321808 5.670647 11.346444 2.086681 12 C 2.433195 3.602927 3.376505 10.051522 3.472307 13 C 3.300470 4.419447 2.972270 10.015779 4.295619 14 C 4.609961 5.902243 2.478146 10.052635 5.731077 15 C 5.742539 6.941950 3.172654 10.365052 6.789778 16 C 4.708978 6.432061 1.304747 8.894475 5.982421 17 C 6.024089 8.037135 2.306655 7.760792 7.340243 18 C 5.238466 7.367697 1.378609 6.862937 6.544658 19 C 8.249271 10.395421 6.487260 1.163064 9.107421 20 C 5.628112 7.868425 2.462858 5.393499 6.850908 21 C 6.538033 8.792294 3.732573 4.832375 7.715830 22 C 7.264145 9.515876 4.877800 3.510128 8.333795 23 C 7.193542 9.404983 5.090139 2.592299 8.170808 24 C 6.373740 8.543801 4.252008 3.511433 7.354054 25 C 5.539919 7.737843 2.871016 4.834140 6.654102 26 C 4.033761 4.385135 4.429253 11.351390 4.667879 27 C 4.410503 4.499257 5.185515 11.517955 4.796498 28 C 5.498625 5.081130 6.535058 12.831778 5.648385 29 C 6.191083 5.538911 7.210539 13.923306 6.322364 30 C 5.929516 5.442152 6.691982 13.795940 6.224794 31 C 4.919703 4.885088 5.366956 12.576428 5.447214 32 H 2.100819 2.150900 6.355508 9.658668 1.081856 33 H 3.232641 2.148794 6.166631 12.291538 3.146614 34 H 3.247195 5.033968 1.916719 8.167367 4.388974 35 H 5.086243 6.135698 3.322265 10.948821 6.145619 36 H 6.893203 8.925595 3.350540 7.716916 8.192974 37 H 6.903062 9.111453 4.073282 5.635858 8.104716 38 H 8.093163 10.325017 5.836139 3.492077 9.130510 39 H 6.636694 8.693835 4.891989 3.494868 7.497407 40 H 5.132508 7.224769 2.524712 5.648324 6.224378 41 H 4.199327 4.564558 4.928021 10.709437 4.598701 42 H 7.139662 6.266672 8.283675 14.924782 7.149334 43 H 6.725916 6.112028 7.453351 14.709299 6.993328 44 H 3.260679 3.958119 4.089057 10.982974 4.117751 45 H 2.519287 4.186327 2.765975 9.227466 3.748316 46 H 5.644310 6.975031 2.990952 9.638833 6.676215 47 H 6.640193 7.930155 3.470089 10.544167 7.749321 48 H 6.089316 6.953961 4.179879 11.327722 6.994903 11 12 13 14 15 11 C 0.000000 12 C 2.524565 0.000000 13 C 3.388765 1.554223 0.000000 14 C 4.798776 2.544559 1.566221 0.000000 15 C 5.898193 3.919106 2.563772 1.534438 0.000000 16 C 5.452666 2.969489 2.522874 1.504267 2.481318 17 C 7.212935 4.789300 4.818570 3.915603 4.673142 18 C 6.675767 4.387634 4.271683 3.671104 4.347228 19 C 10.383878 8.973931 8.931727 8.921169 9.263583 20 C 7.392172 5.369037 5.284861 4.934025 5.478673 21 C 8.379494 6.411737 6.530162 6.146770 6.769550 22 C 9.260304 7.492311 7.597162 7.345126 7.885390 23 C 9.265069 7.684524 7.632056 7.544232 7.934376 24 C 8.381312 6.840548 6.600803 6.599562 6.872623 25 C 7.403723 5.641596 5.345206 5.237463 5.562320 26 C 3.317133 2.518117 1.524993 2.537911 2.998430 27 C 3.741882 3.586785 2.534302 3.622929 3.665010 28 C 4.408543 4.728596 3.809564 4.770506 4.656853 29 C 4.714802 5.088782 4.354173 5.125963 5.095358 30 C 4.378864 4.399512 3.851637 4.424459 4.636263 31 C 3.683399 3.113872 2.564737 3.127734 3.616362 32 H 3.131471 4.458968 5.220927 6.634595 7.640523 33 H 1.081069 2.860235 3.594273 4.874963 5.921372 34 H 4.394280 2.661276 1.923746 2.476278 3.072548 35 H 4.912053 2.737922 2.169051 1.093480 2.154570 36 H 8.130968 5.747369 5.877872 4.951786 5.672250 37 H 8.619773 6.563955 6.821764 6.313123 7.047510 38 H 10.096170 8.353179 8.558798 8.276120 8.864132 39 H 8.632758 7.298033 6.942270 7.075435 7.214470 40 H 6.856746 5.154911 4.629072 4.613518 4.790567 41 H 4.029726 3.826517 2.725396 3.862852 3.818091 42 H 5.547664 6.136988 5.438046 6.176696 6.058998 43 H 5.024646 5.080451 4.701002 5.099553 5.348802 44 H 2.722204 1.091212 2.189401 2.814671 4.226144 45 H 3.300997 1.091336 2.177555 2.731169 4.177298 46 H 6.082136 4.225620 2.786890 2.169896 1.092406 47 H 6.849157 4.711692 3.515118 2.171809 1.093040 48 H 5.881390 4.241642 2.830940 2.174930 1.092708 16 17 18 19 20 16 C 0.000000 17 C 2.433321 0.000000 18 C 2.229695 1.371871 0.000000 19 C 7.740755 6.611449 5.699879 0.000000 20 C 3.597256 2.535839 1.469538 4.230436 0.000000 21 C 4.722831 3.029004 2.502969 3.717952 1.403073 22 C 5.979349 4.406671 3.774514 2.452439 2.424829 23 C 6.327855 5.207200 4.270653 1.429236 2.801201 24 C 5.545034 4.944347 3.764555 2.452854 2.425106 25 C 4.161400 3.763886 2.486768 3.718974 1.402459 26 C 3.865336 6.248179 5.757878 10.295889 6.765829 27 C 4.872882 7.237981 6.553768 10.527728 7.370429 28 C 6.127708 8.531068 7.906743 11.862535 8.750322 29 C 6.579259 8.992338 8.555218 12.914397 9.549922 30 C 5.874876 8.222852 7.968382 12.735884 9.099138 31 C 4.533495 6.861066 6.616157 11.495571 7.771082 32 H 6.766652 7.938111 7.054421 8.902604 7.150104 33 H 5.732908 7.627683 7.224647 11.299230 8.088717 34 H 2.431060 4.181524 3.166408 7.104314 3.778836 35 H 2.119283 4.263773 4.332874 9.803785 5.702936 36 H 3.492117 1.080562 2.215685 6.607513 2.940388 37 H 4.829218 2.742008 2.729825 4.583341 2.163138 38 H 6.866913 5.070020 4.648529 2.674750 3.408171 39 H 6.187049 5.883375 4.634019 2.675892 3.408471 40 H 3.783201 4.034594 2.687245 4.593216 2.152228 41 H 4.889330 7.133894 6.273800 9.762191 6.903710 42 H 7.643478 10.059035 9.631591 13.931794 10.620130 43 H 6.520704 8.784623 8.671305 13.631089 9.876851 44 H 3.383726 5.143327 5.012084 9.889193 6.133642 45 H 2.554145 3.924891 3.538967 8.136074 4.485795 46 H 2.767143 4.797977 4.189082 8.574512 5.085191 47 H 2.690779 4.482565 4.395142 9.433941 5.581217 48 H 3.436310 5.707172 5.403770 10.242324 6.526814 21 22 23 24 25 21 C 0.000000 22 C 1.385203 0.000000 23 C 2.411816 1.402741 0.000000 24 C 2.790074 2.427806 1.401745 0.000000 25 C 2.415414 2.790016 2.411793 1.386223 0.000000 26 C 8.038711 9.080451 9.035665 7.927231 6.716375 27 C 8.702541 9.610729 9.366154 8.144281 7.059325 28 C 10.085836 10.994173 10.725087 9.481184 8.420636 29 C 10.849306 11.857320 11.714450 10.524975 9.383034 30 C 10.333158 11.441167 11.461187 10.366245 9.135299 31 C 8.979326 10.111178 10.192693 9.150223 7.887615 32 H 7.922805 8.373468 8.107640 7.346589 6.837475 33 H 9.103552 10.068839 10.130475 9.229335 8.171965 34 H 5.108967 6.003738 5.850935 4.734184 3.541326 35 H 6.804335 8.074433 8.403728 7.546531 6.171365 36 H 2.932347 4.252801 5.275533 5.288163 4.291227 37 H 1.085076 2.133079 3.389864 3.874911 3.403885 38 H 2.147336 1.084662 2.159171 3.410175 3.874649 39 H 3.874843 3.410468 2.158383 1.084778 2.148391 40 H 3.397309 3.874184 3.395171 2.143039 1.084191 41 H 8.253290 9.046861 8.671150 7.397532 6.413875 42 H 11.926510 12.923486 12.751662 11.541543 10.421502 43 H 11.064673 12.224882 12.327787 11.278524 10.014889 44 H 7.098100 8.256956 8.570628 7.793884 6.557343 45 H 5.425997 6.527677 6.827932 6.109314 4.918581 46 H 6.442098 7.429287 7.308232 6.150778 4.920430 47 H 6.779024 7.935146 8.090049 7.124709 5.812739 48 H 7.832579 8.935469 8.935620 7.822564 6.540384 26 27 28 29 30 26 C 0.000000 27 C 1.395910 0.000000 28 C 2.410304 1.386701 0.000000 29 C 2.829280 2.430473 1.386428 0.000000 30 C 2.445868 2.787276 2.383030 1.391386 0.000000 31 C 1.396727 2.380961 2.724299 2.396730 1.385629 32 H 5.638289 5.629429 6.454819 7.218833 7.226498 33 H 3.163244 3.683951 4.097673 4.094862 3.621596 34 H 3.196219 3.611385 4.996523 5.879398 5.636228 35 H 2.765112 4.043004 5.001110 5.058355 4.105294 36 H 7.302315 8.314191 9.602142 10.032830 9.218689 37 H 8.341794 9.146908 10.517377 11.167273 10.526674 38 H 10.058668 10.634538 12.020280 12.854094 12.391838 39 H 8.150267 8.182500 9.464999 10.601109 10.584255 40 H 5.897482 6.123911 7.462364 8.473581 8.317787 41 H 2.147496 1.082750 2.148322 3.405875 3.869937 42 H 3.913246 3.406977 2.148860 1.084163 2.164793 43 H 3.413056 3.871190 3.380956 2.164690 1.084449 44 H 2.742011 3.991972 4.931932 4.989354 4.054716 45 H 3.462761 4.491336 5.717433 6.141307 5.436162 46 H 3.324128 3.653952 4.733635 5.438518 5.221746 47 H 4.007963 4.727078 5.638552 5.958997 5.404777 48 H 2.666614 3.192120 3.927453 4.234300 3.845796 31 32 33 34 35 31 C 0.000000 32 H 6.485881 0.000000 33 H 3.118427 4.162490 0.000000 34 H 4.435591 5.020110 4.971538 0.000000 35 H 2.833860 7.123858 4.783825 3.479599 0.000000 36 H 7.858928 8.741179 8.550638 5.223977 5.207011 37 H 9.149349 8.377483 9.278914 5.637151 6.817707 38 H 11.045732 9.127311 10.908415 7.027136 8.943015 39 H 9.445613 7.402230 9.505437 5.022526 8.084626 40 H 7.129650 6.475909 7.585985 2.757342 5.630159 41 H 3.369531 5.288580 4.240784 3.171408 4.523045 42 H 3.390734 8.002100 4.862025 6.933427 6.065331 43 H 2.136356 8.015608 4.126207 6.557514 4.577485 44 H 2.809093 5.155181 2.682098 3.643059 2.561364 45 H 4.107627 4.597734 3.789301 2.556659 3.021118 46 H 4.247833 7.419811 6.259213 2.651605 3.062893 47 H 4.427759 8.597277 6.840041 3.881778 2.513497 48 H 3.064318 7.889437 5.745007 3.746690 2.475770 36 37 38 39 40 36 H 0.000000 37 H 2.312875 0.000000 38 H 4.712846 2.457189 0.000000 39 H 6.302133 4.959649 4.305822 0.000000 40 H 4.763123 4.300683 4.958828 2.472910 0.000000 41 H 8.210930 8.808432 10.092382 7.334094 5.433718 42 H 11.095614 12.250383 13.925603 11.576189 9.491756 43 H 9.731311 11.175100 13.144391 11.548666 9.238911 44 H 6.034502 7.109526 9.064466 8.308945 6.115150 45 H 4.830492 5.527205 7.346023 6.681114 4.607129 46 H 5.808967 6.878079 8.454571 6.377218 4.041235 47 H 5.372691 6.965356 8.864415 7.543108 5.155839 48 H 6.703282 8.112592 9.924792 8.087694 5.702724 41 42 43 44 45 41 H 0.000000 42 H 4.291289 0.000000 43 H 4.953930 2.522943 0.000000 44 H 4.477061 5.989579 4.533643 0.000000 45 H 4.567112 7.200578 6.087145 1.772236 0.000000 46 H 3.494833 6.393030 6.056472 4.767275 4.408127 47 H 4.896583 6.872468 5.984035 4.909721 4.823196 48 H 3.556774 5.130746 4.542090 4.415794 4.737550 46 47 48 46 H 0.000000 47 H 1.775401 0.000000 48 H 1.774650 1.771091 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2295883 0.0722156 0.0655256 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2349672070 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-53453.chk" B after Tr= 0.000008 0.000005 -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= 40649283. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 768. Iteration 1 A*A^-1 deviation from orthogonality is 4.19D-15 for 1100 308. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 2745. Iteration 1 A^-1*A deviation from orthogonality is 3.11D-15 for 3118 1481. Error on total polarization charges = 0.00935 SCF Done: E(RAPF) = -1794.20712089 A.U. after 3 cycles NFock= 3 Conv=0.68D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000026 0.000000213 0.000000032 2 9 0.000000177 0.000000858 0.000000410 3 9 -0.000000071 0.000000700 0.000000135 4 8 -0.000000063 0.000000160 -0.000000119 5 7 0.000000456 -0.000000123 0.000000487 6 7 0.000000278 -0.000000323 0.000000448 7 7 0.000000548 -0.000000183 0.000000634 8 7 -0.000000031 -0.000000158 -0.000000146 9 7 -0.000000438 -0.000001645 -0.000000863 10 6 0.000000454 -0.000000437 0.000000482 11 6 0.000000452 0.000000112 0.000000621 12 6 0.000000336 0.000000226 0.000000356 13 6 0.000000088 0.000000208 0.000000239 14 6 -0.000000079 0.000000352 0.000000000 15 6 -0.000000293 0.000000607 -0.000000198 16 6 -0.000000220 0.000000272 -0.000000034 17 6 -0.000000070 -0.000000105 -0.000000190 18 6 -0.000000149 -0.000000200 -0.000000225 19 6 -0.000000287 -0.000001495 -0.000000658 20 6 -0.000000225 -0.000000534 -0.000000434 21 6 -0.000000199 -0.000000766 -0.000000416 22 6 -0.000000408 -0.000000982 -0.000000449 23 6 -0.000000317 -0.000001117 -0.000000654 24 6 -0.000000332 -0.000000892 -0.000000746 25 6 -0.000000366 -0.000000575 -0.000000495 26 6 0.000000165 0.000000497 0.000000253 27 6 0.000000060 0.000000468 0.000000103 28 6 0.000000045 0.000000776 0.000000065 29 6 0.000000128 0.000000947 0.000000433 30 6 0.000000223 0.000000985 0.000000461 31 6 0.000000147 0.000000863 0.000000207 32 1 0.000000506 -0.000000654 0.000000505 33 1 0.000000537 0.000000278 0.000000730 34 1 -0.000000085 -0.000000070 -0.000000109 35 1 0.000000043 0.000000583 0.000000183 36 1 -0.000000138 -0.000000185 -0.000000214 37 1 -0.000000102 -0.000000741 -0.000000270 38 1 -0.000000225 -0.000001227 -0.000000481 39 1 -0.000000389 -0.000000965 -0.000000712 40 1 -0.000000293 -0.000000462 -0.000000467 41 1 -0.000000042 0.000000286 0.000000029 42 1 0.000000156 0.000001131 0.000000432 43 1 0.000000305 0.000001175 0.000000581 44 1 0.000000363 0.000000258 0.000000555 45 1 0.000000249 -0.000000029 0.000000298 46 1 -0.000000310 0.000000437 -0.000000334 47 1 -0.000000320 0.000000691 -0.000000300 48 1 -0.000000239 0.000000782 -0.000000167 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001645 RMS 0.000000498 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000316 RMS 0.000000051 Search for a local minimum. Step number 171 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 171 DE= 4.14D-11 DEPred=-5.60D-12 R=-7.39D+00 Trust test=-7.39D+00 RLast= 4.47D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 0 -1 0 0 -1 -1 -1 -1 0 0 -1 0 -1 -1 0 ITU= -1 -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 -1 ITU= -1 0 -1 -1 -1 -1 0 -1 0 0 -1 0 -1 -1 -1 0 -1 0 0 -1 ITU= 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 -1 -1 0 0 -1 -1 0 -1 -1 0 0 -1 Eigenvalues --- 0.00222 0.00286 0.00302 0.00402 0.00504 Eigenvalues --- 0.00813 0.00948 0.01268 0.01473 0.01637 Eigenvalues --- 0.01795 0.01929 0.02049 0.02068 0.02079 Eigenvalues --- 0.02129 0.02143 0.02154 0.02175 0.02186 Eigenvalues --- 0.02195 0.02202 0.02213 0.02229 0.02234 Eigenvalues --- 0.02255 0.02268 0.02290 0.02305 0.02413 Eigenvalues --- 0.02476 0.02502 0.03123 0.04586 0.04694 Eigenvalues --- 0.04884 0.05088 0.05497 0.05563 0.05582 Eigenvalues --- 0.05801 0.06104 0.06284 0.06627 0.07318 Eigenvalues --- 0.07400 0.08459 0.08638 0.09900 0.12600 Eigenvalues --- 0.15078 0.15507 0.15784 0.15944 0.15959 Eigenvalues --- 0.15994 0.16001 0.16002 0.16011 0.16021 Eigenvalues --- 0.16026 0.16121 0.16191 0.16967 0.18637 Eigenvalues --- 0.19119 0.19349 0.20690 0.21998 0.22062 Eigenvalues --- 0.22355 0.22818 0.23015 0.23409 0.23760 Eigenvalues --- 0.23982 0.24477 0.24678 0.24852 0.24981 Eigenvalues --- 0.25087 0.25173 0.25808 0.26404 0.26583 Eigenvalues --- 0.27226 0.28521 0.29405 0.30088 0.31096 Eigenvalues --- 0.32188 0.33623 0.34445 0.34502 0.34532 Eigenvalues --- 0.34671 0.34741 0.34816 0.34997 0.35354 Eigenvalues --- 0.35415 0.35439 0.35466 0.35496 0.35577 Eigenvalues --- 0.35686 0.35982 0.36126 0.36543 0.37110 Eigenvalues --- 0.39627 0.40892 0.41299 0.42137 0.42340 Eigenvalues --- 0.42872 0.44216 0.45320 0.45568 0.46570 Eigenvalues --- 0.46785 0.46879 0.47225 0.47366 0.47549 Eigenvalues --- 0.47935 0.48504 0.49181 0.51298 0.51475 Eigenvalues --- 0.52637 0.53756 0.54057 0.56218 0.59269 Eigenvalues --- 0.65091 0.67583 1.26679 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 171 170 169 168 167 166 165 164 163 162 RFO step: Lambda=-3.49969742D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.21648125D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001947 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28399 -0.00000 0.00000 -0.00000 -0.00000 3.28399 R2 3.24078 -0.00000 0.00000 -0.00000 -0.00000 3.24078 R3 2.56039 0.00000 0.00000 0.00000 0.00000 2.56039 R4 2.54003 -0.00000 0.00000 -0.00000 -0.00000 2.54003 R5 2.65202 -0.00000 0.00000 -0.00000 -0.00000 2.65202 R6 1.84701 0.00000 0.00000 -0.00000 -0.00000 1.84701 R7 2.55187 -0.00000 0.00000 -0.00000 -0.00000 2.55187 R8 2.54375 0.00000 0.00000 0.00000 0.00000 2.54375 R9 2.73198 -0.00000 0.00000 -0.00000 -0.00000 2.73198 R10 2.49770 0.00000 0.00000 0.00000 0.00000 2.49770 R11 2.56659 0.00000 0.00000 0.00000 0.00000 2.56659 R12 2.49785 -0.00000 0.00000 -0.00000 -0.00000 2.49785 R13 2.46561 0.00000 0.00000 0.00000 0.00000 2.46561 R14 2.60519 -0.00000 0.00000 0.00000 0.00000 2.60519 R15 2.19787 0.00000 0.00000 0.00000 0.00000 2.19787 R16 2.04441 0.00000 0.00000 0.00000 0.00000 2.04441 R17 2.04293 -0.00000 0.00000 -0.00000 -0.00000 2.04293 R18 2.93706 0.00000 0.00000 0.00000 0.00000 2.93706 R19 2.06209 -0.00000 0.00000 -0.00000 -0.00000 2.06209 R20 2.06233 -0.00000 0.00000 -0.00000 -0.00000 2.06233 R21 2.95973 0.00000 0.00000 0.00000 0.00000 2.95973 R22 2.88182 0.00000 0.00000 0.00000 0.00000 2.88182 R23 2.89967 0.00000 0.00000 0.00000 0.00000 2.89967 R24 2.84265 -0.00000 0.00000 0.00000 0.00000 2.84265 R25 2.06638 -0.00000 0.00000 -0.00000 -0.00000 2.06638 R26 2.06435 0.00000 0.00000 0.00000 0.00000 2.06435 R27 2.06555 -0.00000 0.00000 -0.00000 -0.00000 2.06555 R28 2.06492 0.00000 0.00000 0.00000 0.00000 2.06492 R29 2.59246 -0.00000 0.00000 0.00000 0.00000 2.59246 R30 2.04197 -0.00000 0.00000 -0.00000 -0.00000 2.04197 R31 2.77702 -0.00000 0.00000 -0.00000 -0.00000 2.77702 R32 2.70086 0.00000 0.00000 0.00000 0.00000 2.70086 R33 2.65142 0.00000 0.00000 0.00000 0.00000 2.65142 R34 2.65026 -0.00000 0.00000 -0.00000 -0.00000 2.65026 R35 2.61765 0.00000 0.00000 -0.00000 -0.00000 2.61765 R36 2.05050 -0.00000 0.00000 -0.00000 -0.00000 2.05050 R37 2.65080 0.00000 0.00000 0.00000 0.00000 2.65080 R38 2.04971 0.00000 0.00000 0.00000 0.00000 2.04971 R39 2.64891 0.00000 0.00000 0.00000 0.00000 2.64891 R40 2.61958 0.00000 0.00000 0.00000 0.00000 2.61958 R41 2.04993 0.00000 0.00000 0.00000 0.00000 2.04993 R42 2.04882 -0.00000 0.00000 -0.00000 -0.00000 2.04882 R43 2.63789 0.00000 0.00000 0.00000 0.00000 2.63789 R44 2.63943 0.00000 0.00000 0.00000 0.00000 2.63943 R45 2.62049 0.00000 0.00000 0.00000 0.00000 2.62049 R46 2.04610 0.00000 0.00000 0.00000 0.00000 2.04610 R47 2.61997 -0.00000 0.00000 -0.00000 -0.00000 2.61997 R48 2.62934 -0.00000 0.00000 -0.00000 -0.00000 2.62934 R49 2.04877 -0.00000 0.00000 -0.00000 -0.00000 2.04877 R50 2.61846 -0.00000 0.00000 -0.00000 -0.00000 2.61846 R51 2.04931 -0.00000 0.00000 -0.00000 -0.00000 2.04931 A1 1.56409 -0.00000 0.00000 0.00000 0.00000 1.56409 A2 1.85758 0.00000 0.00000 -0.00000 -0.00000 1.85758 A3 1.91338 0.00000 0.00000 0.00000 0.00000 1.91338 A4 2.11061 -0.00000 0.00000 -0.00000 -0.00000 2.11061 A5 2.25878 -0.00000 0.00000 -0.00000 -0.00000 2.25878 A6 1.78734 -0.00000 0.00000 -0.00000 -0.00000 1.78733 A7 1.78476 -0.00000 0.00000 0.00000 0.00000 1.78476 A8 1.96107 -0.00000 0.00000 -0.00000 -0.00000 1.96107 A9 2.01072 0.00000 0.00000 0.00000 0.00000 2.01072 A10 2.12132 -0.00000 0.00000 -0.00000 -0.00000 2.12132 A11 2.15113 -0.00000 0.00000 0.00000 0.00000 2.15113 A12 1.92858 -0.00000 0.00000 -0.00000 -0.00000 1.92858 A13 2.14607 0.00000 0.00000 0.00000 0.00000 2.14607 A14 2.20848 0.00000 0.00000 0.00000 0.00000 2.20848 A15 1.96939 -0.00000 0.00000 -0.00000 -0.00000 1.96939 A16 1.89858 0.00000 0.00000 0.00000 0.00000 1.89858 A17 1.85784 0.00000 0.00000 -0.00000 -0.00000 1.85784 A18 1.92835 0.00000 0.00000 0.00000 0.00000 1.92835 A19 1.91199 0.00000 0.00000 -0.00000 -0.00000 1.91199 A20 1.89515 -0.00000 0.00000 -0.00000 -0.00000 1.89515 A21 1.91794 -0.00000 0.00000 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3.13882 0.00000 0.00000 0.00000 0.00000 3.13882 D122 -0.00061 0.00000 0.00000 0.00000 0.00000 -0.00061 D123 -0.00349 0.00000 0.00000 0.00000 0.00000 -0.00349 D124 3.14026 0.00000 0.00000 0.00000 0.00000 3.14026 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000126 0.000006 NO RMS Displacement 0.000019 0.000004 NO Predicted change in Energy=-8.297307D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965008 7.977802 6.696178 2 9 0 -2.000554 10.814039 2.790448 3 9 0 2.384587 9.355869 -0.047434 4 8 0 1.084284 8.430106 4.473322 5 7 0 1.112239 11.209729 5.093613 6 7 0 2.117116 10.937272 5.953584 7 7 0 2.694606 12.634664 4.573014 8 7 0 -0.488045 7.380432 6.491700 9 7 0 3.764727 4.202476 11.976114 10 6 0 3.038862 11.816491 5.600993 11 6 0 1.474424 12.219242 4.280175 12 6 0 -0.110565 10.438700 5.111384 13 6 0 -0.053999 9.196426 4.179093 14 6 0 -1.351654 8.342119 4.377333 15 6 0 -1.365912 7.116381 3.454369 16 6 0 -1.473553 7.894172 5.808173 17 6 0 -2.183213 7.277916 8.052646 18 6 0 -0.863216 7.031635 7.771603 19 6 0 2.980870 4.684911 11.265100 20 6 0 0.124510 6.436285 8.682370 21 6 0 -0.109852 6.366546 10.063972 22 6 0 0.820451 5.791087 10.913778 23 6 0 2.016713 5.277026 10.391877 24 6 0 2.266437 5.348612 9.014415 25 6 0 1.326454 5.923456 8.173226 26 6 0 0.067772 9.647529 2.727445 27 6 0 1.184453 9.289980 1.969984 28 6 0 1.297009 9.716445 0.655298 29 6 0 0.330565 10.498858 0.042114 30 6 0 -0.788111 10.862857 0.785098 31 6 0 -0.898399 10.436321 2.098822 32 1 0 3.991824 11.872380 6.110063 33 1 0 0.826384 12.616670 3.511536 34 1 0 0.907644 7.989445 5.327672 35 1 0 -2.211413 8.975233 4.141370 36 1 0 -2.733407 7.070017 8.959111 37 1 0 -1.019853 6.780922 10.485375 38 1 0 0.631552 5.744487 11.980848 39 1 0 3.191783 4.951561 8.610893 40 1 0 1.515277 5.972390 7.106726 41 1 0 1.959303 8.679496 2.416375 42 1 0 0.452552 10.813418 -0.988216 43 1 0 -1.576567 11.472914 0.358253 44 1 0 -0.940307 11.089425 4.830623 45 1 0 -0.256491 10.114574 6.143209 46 1 0 -0.483930 6.497378 3.634076 47 1 0 -2.259257 6.513445 3.636412 48 1 0 -1.368452 7.423872 2.405821 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.922311 0.000000 3 F 8.717427 5.423033 0.000000 4 O 4.641383 4.246343 4.794274 0.000000 5 N 5.444034 3.892379 5.611241 2.848130 0.000000 6 N 5.927722 5.193825 6.211649 3.089304 1.350393 7 N 7.630558 5.341980 5.674077 4.503486 2.192111 8 N 2.556170 5.270352 7.410442 2.765481 4.379391 9 N 9.349874 12.701484 13.154009 9.019397 10.173795 10 C 7.209814 5.856602 6.195762 4.069352 2.082660 11 C 6.598139 4.033528 5.268348 3.814062 1.346097 12 C 4.088452 3.016568 5.831956 2.422651 1.445700 13 C 4.036673 2.886882 4.882178 1.403391 2.499969 14 C 2.848277 3.008266 5.879264 2.439416 3.847988 15 C 3.715976 3.810018 5.598587 2.961013 5.058047 16 C 1.737810 4.232023 7.163095 2.934550 4.264953 17 C 1.714949 6.342576 9.528588 4.981530 5.922417 18 C 2.543481 6.357045 8.779956 4.077639 5.341397 19 C 8.189727 11.584495 12.253441 7.984470 9.173455 20 C 3.983259 7.641687 9.478470 4.755268 6.053144 21 C 4.700010 8.732646 10.835073 6.077796 7.046587 22 C 6.074502 9.958745 11.631954 6.965163 7.957458 23 C 6.765347 10.226372 11.213898 6.770571 8.005413 24 C 6.297212 9.317503 9.909045 5.613787 7.145456 25 C 4.981832 7.997567 8.971084 4.475626 6.121649 26 C 5.266554 2.375434 3.626658 2.358708 3.021610 27 C 6.424699 3.624940 2.348326 2.648796 3.667112 28 C 7.594729 4.078909 1.344125 4.034505 4.686436 29 C 7.841754 3.617567 2.352329 4.948075 5.160814 30 C 6.928441 2.343892 3.609727 4.798660 4.721753 31 C 5.608108 1.354903 4.068389 3.687030 3.689119 32 H 7.994296 6.931704 6.843303 4.793950 3.124786 33 H 6.784961 3.429435 5.072187 4.303356 2.136391 34 H 4.107357 4.782621 5.739359 0.977393 3.235255 35 H 2.844261 2.291432 6.230102 3.356929 4.116600 36 H 2.449199 7.253081 10.608338 6.045404 6.846041 37 H 4.424269 8.742981 11.364885 6.579664 7.295974 38 H 6.771312 10.820896 12.680488 7.986267 8.805335 39 H 7.122523 9.757386 9.747621 5.801837 7.473983 40 H 4.925767 7.377865 7.961510 3.627801 5.625369 41 H 6.561854 4.514052 2.590116 2.249196 3.779841 42 H 8.875266 4.505112 2.596590 5.992301 6.130326 43 H 7.369727 2.555279 4.509679 5.768241 5.451841 44 H 4.154745 2.315659 6.152689 3.361341 2.072819 45 H 3.493942 3.843437 6.773107 2.724634 2.043143 46 H 4.209973 4.652464 5.472923 2.626608 5.185003 47 H 3.464765 4.390637 6.573841 3.943764 5.962005 48 H 4.611182 3.469975 4.882251 3.361991 5.264101 6 7 8 9 10 6 N 0.000000 7 N 2.262876 0.000000 8 N 4.441571 6.435649 0.000000 9 N 9.183844 11.271772 7.633104 0.000000 10 C 1.321727 1.358182 5.736816 9.957022 0.000000 11 C 2.203814 1.321808 5.670645 11.346432 2.086681 12 C 2.433194 3.602927 3.376502 10.051512 3.472307 13 C 3.300470 4.419444 2.972269 10.015775 4.295618 14 C 4.609962 5.902242 2.478147 10.052635 5.731076 15 C 5.742540 6.941946 3.172657 10.365058 6.789776 16 C 4.708981 6.432063 1.304747 8.894476 5.982424 17 C 6.024100 8.037146 2.306654 7.760794 7.340254 18 C 5.238471 7.367700 1.378609 6.862938 6.544663 19 C 8.249260 10.395409 6.487260 1.163064 9.107409 20 C 5.628112 7.868425 2.462858 5.393499 6.850909 21 C 6.538059 8.792321 3.732575 4.832375 7.715859 22 C 7.264164 9.515896 4.877802 3.510129 8.333818 23 C 7.193533 9.404975 5.090139 2.592299 8.170800 24 C 6.373704 8.543765 4.252006 3.511434 7.354015 25 C 5.539884 7.737809 2.871013 4.834140 6.654066 26 C 4.033760 4.385129 4.429253 11.351386 4.667874 27 C 4.410499 4.499249 5.185513 11.517950 4.796491 28 C 5.498621 5.081120 6.535057 12.831772 5.648376 29 C 6.191079 5.538901 7.210539 13.923300 6.322355 30 C 5.929513 5.442144 6.691983 13.795936 6.224788 31 C 4.919703 4.885082 5.366957 12.576426 5.447210 32 H 2.100819 2.150900 6.355507 9.658652 1.081856 33 H 3.232641 2.148794 6.166628 12.291527 3.146614 34 H 3.247195 5.033965 1.916718 8.167364 4.388973 35 H 5.086244 6.135696 3.322264 10.948821 6.145619 36 H 6.893216 8.925608 3.350540 7.716920 8.192989 37 H 6.903111 9.111504 4.073287 5.635857 8.104770 38 H 8.093197 10.325054 5.836142 3.492078 9.130549 39 H 6.636636 8.693775 4.891986 3.494869 7.497343 40 H 5.132446 7.224708 2.524706 5.648324 6.224312 41 H 4.199322 4.564550 4.928017 10.709430 4.598693 42 H 7.139657 6.266660 8.283675 14.924776 7.149324 43 H 6.725915 6.112020 7.453353 14.709296 6.993322 44 H 3.260679 3.958120 4.089052 10.982962 4.117752 45 H 2.519286 4.186328 2.765971 9.227453 3.748316 46 H 5.644309 6.975026 2.990956 9.638841 6.676211 47 H 6.640194 7.930152 3.470091 10.544174 7.749319 48 H 6.089318 6.953957 4.179882 11.327728 6.994902 11 12 13 14 15 11 C 0.000000 12 C 2.524565 0.000000 13 C 3.388763 1.554224 0.000000 14 C 4.798775 2.544560 1.566221 0.000000 15 C 5.898190 3.919107 2.563772 1.534438 0.000000 16 C 5.452666 2.969490 2.522875 1.504267 2.481318 17 C 7.212943 4.789306 4.818573 3.915603 4.673139 18 C 6.675770 4.387635 4.271683 3.671105 4.347228 19 C 10.383867 8.973922 8.931723 8.921169 9.263588 20 C 7.392171 5.369034 5.284860 4.934025 5.478674 21 C 8.379516 6.411752 6.530171 6.146773 6.769548 22 C 9.260321 7.492321 7.597169 7.345129 7.885389 23 C 9.265061 7.684517 7.632053 7.544232 7.934380 24 C 8.381281 6.840524 6.600790 6.599560 6.872632 25 C 7.403693 5.641571 5.345192 5.237460 5.562329 26 C 3.317129 2.518118 1.524994 2.537912 2.998430 27 C 3.741877 3.586785 2.534301 3.622929 3.665010 28 C 4.408537 4.728596 3.809564 4.770507 4.656853 29 C 4.714795 5.088784 4.354173 5.125965 5.095358 30 C 4.378859 4.399515 3.851638 4.424461 4.636264 31 C 3.683395 3.113876 2.564738 3.127737 3.616363 32 H 3.131471 4.458967 5.220925 6.634595 7.640521 33 H 1.081069 2.860235 3.594270 4.874961 5.921369 34 H 4.394278 2.661274 1.923745 2.476278 3.072549 35 H 4.912051 2.737923 2.169051 1.093480 2.154571 36 H 8.130978 5.747376 5.877875 4.951785 5.672246 37 H 8.619817 6.563986 6.821782 6.313129 7.047505 38 H 10.096200 8.353197 8.558810 8.276124 8.864129 39 H 8.632707 7.297996 6.942249 7.075431 7.214482 40 H 6.856692 5.154869 4.629046 4.613512 4.790582 41 H 4.029722 3.826516 2.725395 3.862850 3.818090 42 H 5.547658 6.136990 5.438046 6.176698 6.058998 43 H 5.024641 5.080454 4.701003 5.099556 5.348803 44 H 2.722205 1.091211 2.189402 2.814671 4.226144 45 H 3.300998 1.091336 2.177555 2.731171 4.177300 46 H 6.082132 4.225620 2.786888 2.169895 1.092406 47 H 6.849155 4.711693 3.515118 2.171810 1.093040 48 H 5.881387 4.241644 2.830941 2.174930 1.092708 16 17 18 19 20 16 C 0.000000 17 C 2.433321 0.000000 18 C 2.229695 1.371871 0.000000 19 C 7.740755 6.611451 5.699880 0.000000 20 C 3.597256 2.535839 1.469537 4.230437 0.000000 21 C 4.722833 3.029002 2.502969 3.717952 1.403073 22 C 5.979350 4.406669 3.774514 2.452440 2.424829 23 C 6.327856 5.207201 4.270654 1.429236 2.801202 24 C 5.545033 4.944350 3.764555 2.452855 2.425106 25 C 4.161398 3.763889 2.486768 3.718974 1.402459 26 C 3.865337 6.248181 5.757879 10.295886 6.765829 27 C 4.872881 7.237980 6.553767 10.527723 7.370426 28 C 6.127709 8.531069 7.906743 11.862530 8.750319 29 C 6.579261 8.992340 8.555218 12.914392 9.549921 30 C 5.874879 8.222857 7.968385 12.735881 9.099139 31 C 4.533498 6.861071 6.616160 11.495569 7.771083 32 H 6.766655 7.938123 7.054427 8.902592 7.150106 33 H 5.732908 7.627690 7.224648 11.299220 8.088715 34 H 2.431061 4.181525 3.166409 7.104312 3.778836 35 H 2.119283 4.263773 4.332874 9.803784 5.702935 36 H 3.492116 1.080562 2.215685 6.607517 2.940390 37 H 4.829222 2.742003 2.729826 4.583341 2.163138 38 H 6.866915 5.070017 4.648529 2.674751 3.408171 39 H 6.187048 5.883378 4.634019 2.675892 3.408471 40 H 3.783199 4.034600 2.687247 4.593216 2.152228 41 H 4.889327 7.133892 6.273797 9.762184 6.903705 42 H 7.643480 10.059037 9.631592 13.931789 10.620129 43 H 6.520708 8.784629 8.671308 13.631087 9.876853 44 H 3.383725 5.143331 5.012082 9.889182 6.133637 45 H 2.554148 3.924900 3.538968 8.136063 4.485790 46 H 2.767144 4.797975 4.189083 8.574520 5.085194 47 H 2.690778 4.482558 4.395141 9.433947 5.581218 48 H 3.436310 5.707169 5.403770 10.242330 6.526816 21 22 23 24 25 21 C 0.000000 22 C 1.385203 0.000000 23 C 2.411816 1.402741 0.000000 24 C 2.790073 2.427806 1.401745 0.000000 25 C 2.415414 2.790016 2.411793 1.386223 0.000000 26 C 8.038720 9.080458 9.035662 7.927219 6.716363 27 C 8.702548 9.610734 9.366149 8.144266 7.059310 28 C 10.085843 10.994178 10.725083 9.481170 8.420622 29 C 10.849314 11.857326 11.714446 10.524962 9.383021 30 C 10.333167 11.441175 11.461185 10.366234 9.135289 31 C 8.979337 10.111187 10.192693 9.150213 7.887605 32 H 7.922837 8.373494 8.107632 7.346547 6.837436 33 H 9.103571 10.068853 10.130467 9.229306 8.171936 34 H 5.108976 6.003745 5.850934 4.734172 3.541311 35 H 6.804338 8.074435 8.403727 7.546528 6.171362 36 H 2.932342 4.252799 5.275536 5.288170 4.291234 37 H 1.085076 2.133078 3.389864 3.874911 3.403885 38 H 2.147335 1.084662 2.159171 3.410175 3.874649 39 H 3.874843 3.410468 2.158384 1.084778 2.148391 40 H 3.397309 3.874183 3.395171 2.143039 1.084191 41 H 8.253295 9.046864 8.671144 7.397516 6.413859 42 H 11.926518 12.923491 12.751658 11.541530 10.421490 43 H 11.064684 12.224891 12.327786 11.278514 10.014880 44 H 7.098111 8.256962 8.570619 7.793860 6.557319 45 H 5.426012 6.527685 6.827922 6.109287 4.918552 46 H 6.442096 7.429287 7.308238 6.150790 4.920442 47 H 6.779016 7.935141 8.090054 7.124722 5.812752 48 H 7.832578 8.935470 8.935625 7.822572 6.540391 26 27 28 29 30 26 C 0.000000 27 C 1.395910 0.000000 28 C 2.410304 1.386701 0.000000 29 C 2.829280 2.430473 1.386428 0.000000 30 C 2.445868 2.787276 2.383030 1.391386 0.000000 31 C 1.396728 2.380961 2.724299 2.396730 1.385629 32 H 5.638284 5.629420 6.454808 7.218822 7.226491 33 H 3.163240 3.683947 4.097669 4.094857 3.621590 34 H 3.196218 3.611383 4.996521 5.879397 5.636228 35 H 2.765113 4.043005 5.001112 5.058358 4.105298 36 H 7.302317 8.314191 9.602143 10.032832 9.218693 37 H 8.341813 9.146924 10.517393 11.167291 10.526693 38 H 10.058680 10.634548 12.020290 12.854105 12.391851 39 H 8.150246 8.182477 9.464976 10.601088 10.584235 40 H 5.897459 6.123885 7.462340 8.473560 8.317767 41 H 2.147496 1.082750 2.148322 3.405875 3.869937 42 H 3.913246 3.406977 2.148860 1.084163 2.164793 43 H 3.413056 3.871190 3.380956 2.164689 1.084449 44 H 2.742015 3.991976 4.931937 4.989360 4.054723 45 H 3.462761 4.491334 5.717432 6.141308 5.436166 46 H 3.324126 3.653948 4.733631 5.438515 5.221744 47 H 4.007964 4.727078 5.638553 5.958999 5.404780 48 H 2.666615 3.192121 3.927456 4.234302 3.845797 31 32 33 34 35 31 C 0.000000 32 H 6.485877 0.000000 33 H 3.118422 4.162490 0.000000 34 H 4.435592 5.020108 4.971536 0.000000 35 H 2.833864 7.123858 4.783823 3.479599 0.000000 36 H 7.858933 8.741195 8.550646 5.223978 5.207010 37 H 9.149369 8.377541 9.278953 5.637168 6.817713 38 H 11.045745 9.127355 10.908442 7.027148 8.943018 39 H 9.445594 7.402158 9.505391 5.022506 8.084621 40 H 7.129630 6.475839 7.585936 2.757310 5.630153 41 H 3.369531 5.288570 4.240781 3.171404 4.523045 42 H 3.390734 8.002088 4.862020 6.933425 6.065335 43 H 2.136356 8.015601 4.126202 6.557514 4.577490 44 H 2.809100 5.155181 2.682101 3.643057 2.561364 45 H 4.107631 4.597734 3.789301 2.556655 3.021121 46 H 4.247831 7.419807 6.259208 2.651605 3.062893 47 H 4.427762 8.597275 6.840039 3.881778 2.513499 48 H 3.064319 7.889435 5.745003 3.746692 2.475770 36 37 38 39 40 36 H 0.000000 37 H 2.312861 0.000000 38 H 4.712841 2.457188 0.000000 39 H 6.302141 4.959648 4.305822 0.000000 40 H 4.763133 4.300683 4.958828 2.472909 0.000000 41 H 8.210928 8.808445 10.092390 7.334068 5.433689 42 H 11.095617 12.250400 13.925614 11.576168 9.491735 43 H 9.731317 11.175120 13.144405 11.548648 9.238894 44 H 6.034506 7.109553 9.064481 8.308909 6.115112 45 H 4.830502 5.527238 7.346041 6.681075 4.607084 46 H 5.808963 6.878074 8.454569 6.377234 4.041255 47 H 5.372683 6.965340 8.864405 7.543128 5.155864 48 H 6.703277 8.112589 9.924791 8.087705 5.702737 41 42 43 44 45 41 H 0.000000 42 H 4.291290 0.000000 43 H 4.953930 2.522942 0.000000 44 H 4.477063 5.989585 4.533650 0.000000 45 H 4.567108 7.200580 6.087150 1.772235 0.000000 46 H 3.494828 6.393027 6.056471 4.767275 4.408127 47 H 4.896582 6.872471 5.984039 4.909722 4.823198 48 H 3.556776 5.130747 4.542091 4.415796 4.737552 46 47 48 46 H 0.000000 47 H 1.775401 0.000000 48 H 1.774650 1.771091 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2295882 0.0722157 0.0655256 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2351283081 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-53453.chk" B after Tr= -0.000012 -0.000006 0.000009 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40649283. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 1101. Iteration 1 A*A^-1 deviation from orthogonality is 3.82D-15 for 1350 735. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 2223. Iteration 1 A^-1*A deviation from orthogonality is 2.09D-15 for 3322 1953. Error on total polarization charges = 0.00935 SCF Done: E(RAPF) = -1794.20712089 A.U. after 4 cycles NFock= 4 Conv=0.21D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000073 0.000000279 -0.000000067 2 9 0.000000334 0.000000760 0.000000528 3 9 0.000000019 0.000000691 0.000000051 4 8 -0.000000005 -0.000000026 0.000000041 5 7 0.000000267 0.000000050 0.000000418 6 7 0.000000451 -0.000000367 0.000000309 7 7 0.000000573 -0.000000171 0.000000724 8 7 -0.000000268 0.000000036 -0.000000248 9 7 -0.000000482 -0.000001638 -0.000000897 10 6 0.000000493 -0.000000370 0.000000565 11 6 0.000000551 -0.000000025 0.000000653 12 6 0.000000167 0.000000002 0.000000364 13 6 0.000000024 0.000000391 0.000000012 14 6 -0.000000041 0.000000523 0.000000028 15 6 -0.000000195 0.000000585 -0.000000215 16 6 0.000000110 0.000000110 -0.000000092 17 6 -0.000000165 -0.000000114 -0.000000098 18 6 -0.000000157 -0.000000277 -0.000000271 19 6 -0.000000405 -0.000001395 -0.000000768 20 6 -0.000000191 -0.000000573 -0.000000275 21 6 -0.000000173 -0.000000751 -0.000000355 22 6 -0.000000109 -0.000001100 -0.000000541 23 6 -0.000000397 -0.000001093 -0.000000638 24 6 -0.000000371 -0.000000928 -0.000000531 25 6 -0.000000243 -0.000000675 -0.000000483 26 6 0.000000012 0.000000555 0.000000171 27 6 -0.000000036 0.000000547 0.000000132 28 6 0.000000048 0.000000664 0.000000328 29 6 0.000000140 0.000000999 0.000000270 30 6 0.000000201 0.000001007 0.000000424 31 6 0.000000229 0.000000686 0.000000566 32 1 0.000000478 -0.000000615 0.000000501 33 1 0.000000515 0.000000281 0.000000700 34 1 -0.000000070 -0.000000045 -0.000000106 35 1 0.000000007 0.000000602 0.000000114 36 1 -0.000000085 -0.000000199 -0.000000149 37 1 -0.000000127 -0.000000676 -0.000000281 38 1 -0.000000213 -0.000001200 -0.000000518 39 1 -0.000000445 -0.000000977 -0.000000708 40 1 -0.000000343 -0.000000459 -0.000000510 41 1 -0.000000067 0.000000342 -0.000000063 42 1 0.000000155 0.000001143 0.000000383 43 1 0.000000265 0.000001194 0.000000575 44 1 0.000000336 0.000000333 0.000000421 45 1 0.000000239 -0.000000051 0.000000302 46 1 -0.000000369 0.000000450 -0.000000353 47 1 -0.000000350 0.000000699 -0.000000282 48 1 -0.000000233 0.000000797 -0.000000136 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001638 RMS 0.000000498 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000318 RMS 0.000000050 Search for a local minimum. Step number 172 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 172 DE= 4.09D-12 DEPred=-8.30D-12 R=-4.93D-01 Trust test=-4.93D-01 RLast= 5.76D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 0 0 -1 0 0 -1 -1 -1 -1 0 0 -1 0 -1 -1 ITU= 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 ITU= -1 -1 0 -1 -1 -1 -1 0 -1 0 0 -1 0 -1 -1 -1 0 -1 0 0 ITU= -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 0 -1 -1 0 -1 -1 0 0 Eigenvalues --- 0.00222 0.00286 0.00302 0.00402 0.00504 Eigenvalues --- 0.00813 0.00948 0.01268 0.01473 0.01637 Eigenvalues --- 0.01795 0.01929 0.02049 0.02068 0.02079 Eigenvalues --- 0.02129 0.02143 0.02154 0.02175 0.02186 Eigenvalues --- 0.02195 0.02202 0.02213 0.02229 0.02234 Eigenvalues --- 0.02255 0.02268 0.02290 0.02305 0.02413 Eigenvalues --- 0.02476 0.02502 0.03123 0.04586 0.04694 Eigenvalues --- 0.04884 0.05088 0.05497 0.05563 0.05582 Eigenvalues --- 0.05801 0.06104 0.06284 0.06627 0.07318 Eigenvalues --- 0.07400 0.08459 0.08638 0.09900 0.12600 Eigenvalues --- 0.15078 0.15507 0.15784 0.15944 0.15959 Eigenvalues --- 0.15994 0.16001 0.16002 0.16011 0.16021 Eigenvalues --- 0.16026 0.16121 0.16191 0.16967 0.18637 Eigenvalues --- 0.19119 0.19349 0.20690 0.21998 0.22062 Eigenvalues --- 0.22355 0.22818 0.23015 0.23409 0.23760 Eigenvalues --- 0.23982 0.24477 0.24678 0.24852 0.24981 Eigenvalues --- 0.25087 0.25173 0.25808 0.26404 0.26583 Eigenvalues --- 0.27226 0.28521 0.29405 0.30088 0.31096 Eigenvalues --- 0.32188 0.33623 0.34445 0.34502 0.34532 Eigenvalues --- 0.34671 0.34741 0.34816 0.34997 0.35354 Eigenvalues --- 0.35415 0.35439 0.35466 0.35496 0.35577 Eigenvalues --- 0.35686 0.35982 0.36126 0.36543 0.37110 Eigenvalues --- 0.39627 0.40892 0.41299 0.42137 0.42340 Eigenvalues --- 0.42872 0.44216 0.45320 0.45568 0.46570 Eigenvalues --- 0.46785 0.46879 0.47225 0.47366 0.47549 Eigenvalues --- 0.47935 0.48504 0.49181 0.51298 0.51475 Eigenvalues --- 0.52637 0.53756 0.54057 0.56218 0.59269 Eigenvalues --- 0.65091 0.67583 1.26679 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 172 171 170 169 168 167 166 165 164 163 RFO step: Lambda=-3.27072121D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.21648121D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001819 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28399 0.00000 0.00000 0.00000 0.00000 3.28399 R2 3.24078 0.00000 0.00000 0.00000 0.00000 3.24078 R3 2.56039 -0.00000 0.00000 -0.00000 -0.00000 2.56039 R4 2.54003 0.00000 0.00000 0.00000 0.00000 2.54003 R5 2.65202 0.00000 0.00000 0.00000 0.00000 2.65202 R6 1.84701 -0.00000 0.00000 0.00000 0.00000 1.84701 R7 2.55187 0.00000 0.00000 0.00000 0.00000 2.55187 R8 2.54375 -0.00000 0.00000 -0.00000 -0.00000 2.54375 R9 2.73198 0.00000 0.00000 0.00000 0.00000 2.73198 R10 2.49770 -0.00000 0.00000 -0.00000 -0.00000 2.49770 R11 2.56659 -0.00000 0.00000 -0.00000 -0.00000 2.56659 R12 2.49785 0.00000 0.00000 0.00000 0.00000 2.49785 R13 2.46561 -0.00000 0.00000 -0.00000 -0.00000 2.46561 R14 2.60519 0.00000 0.00000 -0.00000 -0.00000 2.60519 R15 2.19787 -0.00000 0.00000 -0.00000 -0.00000 2.19787 R16 2.04441 -0.00000 0.00000 -0.00000 -0.00000 2.04441 R17 2.04293 0.00000 0.00000 0.00000 0.00000 2.04293 R18 2.93706 -0.00000 0.00000 -0.00000 -0.00000 2.93706 R19 2.06209 0.00000 0.00000 0.00000 0.00000 2.06209 R20 2.06233 0.00000 0.00000 0.00000 0.00000 2.06233 R21 2.95973 -0.00000 0.00000 -0.00000 -0.00000 2.95973 R22 2.88182 -0.00000 0.00000 -0.00000 -0.00000 2.88182 R23 2.89967 -0.00000 0.00000 -0.00000 -0.00000 2.89967 R24 2.84265 -0.00000 0.00000 -0.00000 -0.00000 2.84265 R25 2.06638 0.00000 0.00000 0.00000 0.00000 2.06638 R26 2.06435 -0.00000 0.00000 -0.00000 -0.00000 2.06435 R27 2.06555 0.00000 0.00000 0.00000 0.00000 2.06555 R28 2.06492 -0.00000 0.00000 -0.00000 -0.00000 2.06492 R29 2.59246 0.00000 0.00000 -0.00000 -0.00000 2.59246 R30 2.04197 0.00000 0.00000 0.00000 0.00000 2.04197 R31 2.77702 0.00000 0.00000 0.00000 0.00000 2.77702 R32 2.70086 -0.00000 0.00000 -0.00000 -0.00000 2.70086 R33 2.65142 -0.00000 0.00000 -0.00000 -0.00000 2.65142 R34 2.65026 0.00000 0.00000 0.00000 0.00000 2.65026 R35 2.61765 0.00000 0.00000 0.00000 0.00000 2.61765 R36 2.05050 0.00000 0.00000 0.00000 0.00000 2.05050 R37 2.65080 -0.00000 0.00000 -0.00000 -0.00000 2.65080 R38 2.04971 -0.00000 0.00000 -0.00000 -0.00000 2.04971 R39 2.64891 -0.00000 0.00000 -0.00000 -0.00000 2.64891 R40 2.61958 -0.00000 0.00000 -0.00000 -0.00000 2.61958 R41 2.04993 -0.00000 0.00000 -0.00000 -0.00000 2.04993 R42 2.04882 0.00000 0.00000 0.00000 0.00000 2.04882 R43 2.63789 -0.00000 0.00000 -0.00000 -0.00000 2.63789 R44 2.63943 -0.00000 0.00000 -0.00000 -0.00000 2.63943 R45 2.62049 -0.00000 0.00000 -0.00000 -0.00000 2.62049 R46 2.04610 -0.00000 0.00000 -0.00000 -0.00000 2.04610 R47 2.61997 0.00000 0.00000 0.00000 0.00000 2.61997 R48 2.62934 0.00000 0.00000 0.00000 0.00000 2.62934 R49 2.04877 0.00000 0.00000 0.00000 0.00000 2.04877 R50 2.61846 0.00000 0.00000 0.00000 0.00000 2.61846 R51 2.04931 0.00000 0.00000 0.00000 0.00000 2.04931 A1 1.56409 0.00000 0.00000 -0.00000 -0.00000 1.56409 A2 1.85758 0.00000 0.00000 0.00000 0.00000 1.85758 A3 1.91338 -0.00000 0.00000 -0.00000 -0.00000 1.91338 A4 2.11061 0.00000 0.00000 0.00000 0.00000 2.11061 A5 2.25878 0.00000 0.00000 0.00000 0.00000 2.25878 A6 1.78733 0.00000 0.00000 0.00000 0.00000 1.78734 A7 1.78476 0.00000 0.00000 -0.00000 -0.00000 1.78476 A8 1.96107 0.00000 0.00000 0.00000 0.00000 1.96107 A9 2.01072 -0.00000 0.00000 -0.00000 -0.00000 2.01072 A10 2.12132 0.00000 0.00000 0.00000 0.00000 2.12132 A11 2.15113 0.00000 0.00000 -0.00000 -0.00000 2.15113 A12 1.92858 0.00000 0.00000 0.00000 0.00000 1.92858 A13 2.14607 -0.00000 0.00000 -0.00000 -0.00000 2.14607 A14 2.20848 -0.00000 0.00000 -0.00000 -0.00000 2.20848 A15 1.96939 0.00000 0.00000 0.00000 0.00000 1.96939 A16 1.89858 -0.00000 0.00000 -0.00000 -0.00000 1.89858 A17 1.85784 -0.00000 0.00000 0.00000 0.00000 1.85784 A18 1.92835 -0.00000 0.00000 -0.00000 -0.00000 1.92835 A19 1.91199 -0.00000 0.00000 0.00000 0.00000 1.91199 A20 1.89515 0.00000 0.00000 0.00000 0.00000 1.89515 A21 1.91794 0.00000 0.00000 0.00000 0.00000 1.91794 A22 1.92584 0.00000 0.00000 -0.00000 -0.00000 1.92584 A23 1.87164 0.00000 0.00000 0.00000 0.00000 1.87165 A24 1.90700 -0.00000 0.00000 -0.00000 -0.00000 1.90699 A25 1.91502 -0.00000 0.00000 -0.00000 -0.00000 1.91502 A26 1.92623 -0.00000 0.00000 -0.00000 -0.00000 1.92623 A27 1.94689 0.00000 0.00000 0.00000 0.00000 1.94689 A28 1.92833 -0.00000 0.00000 -0.00000 -0.00000 1.92833 A29 1.88421 -0.00000 0.00000 0.00000 0.00000 1.88421 A30 1.91082 0.00000 0.00000 0.00000 0.00000 1.91082 A31 1.90224 -0.00000 0.00000 -0.00000 -0.00000 1.90224 A32 1.89015 0.00000 0.00000 0.00000 0.00000 1.89015 A33 1.92431 0.00000 0.00000 0.00000 0.00000 1.92431 A34 1.92629 -0.00000 0.00000 -0.00000 -0.00000 1.92629 A35 1.93096 -0.00000 0.00000 -0.00000 -0.00000 1.93096 A36 1.89643 -0.00000 0.00000 0.00000 0.00000 1.89643 A37 1.89567 -0.00000 0.00000 0.00000 0.00000 1.89567 A38 1.88930 0.00000 0.00000 0.00000 0.00000 1.88930 A39 1.98177 -0.00000 0.00000 -0.00000 -0.00000 1.98177 A40 2.14274 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-0.00000 2.09597 A59 2.09304 0.00000 0.00000 0.00000 0.00000 2.09304 A60 2.09057 0.00000 0.00000 -0.00000 -0.00000 2.09057 A61 2.09303 -0.00000 0.00000 -0.00000 -0.00000 2.09303 A62 2.09958 0.00000 0.00000 0.00000 0.00000 2.09958 A63 2.10886 -0.00000 0.00000 -0.00000 -0.00000 2.10886 A64 2.08274 -0.00000 0.00000 -0.00000 -0.00000 2.08274 A65 2.09156 0.00000 0.00000 0.00000 0.00000 2.09156 A66 2.09976 0.00000 0.00000 0.00000 0.00000 2.09976 A67 2.14152 -0.00000 0.00000 -0.00000 -0.00000 2.14152 A68 2.04182 0.00000 0.00000 0.00000 0.00000 2.04182 A69 2.09510 -0.00000 0.00000 -0.00000 -0.00000 2.09510 A70 2.08655 0.00000 0.00000 0.00000 0.00000 2.08655 A71 2.10154 -0.00000 0.00000 -0.00000 -0.00000 2.10154 A72 2.07013 0.00000 0.00000 0.00000 0.00000 2.07013 A73 2.07623 -0.00000 0.00000 -0.00000 -0.00000 2.07623 A74 2.13682 -0.00000 0.00000 0.00000 0.00000 2.13682 A75 2.06226 -0.00000 0.00000 -0.00000 -0.00000 2.06226 A76 2.10090 0.00000 0.00000 0.00000 0.00000 2.10090 A77 2.12003 0.00000 0.00000 0.00000 0.00000 2.12003 A78 2.08259 -0.00000 0.00000 -0.00000 -0.00000 2.08259 A79 2.11945 0.00000 0.00000 0.00000 0.00000 2.11945 A80 2.08114 0.00000 0.00000 -0.00000 -0.00000 2.08114 A81 2.08334 -0.00000 0.00000 -0.00000 -0.00000 2.08334 A82 2.05206 0.00000 0.00000 0.00000 0.00000 2.05206 A83 2.14778 0.00000 0.00000 0.00000 0.00000 2.14778 A84 3.14103 -0.00000 0.00000 0.00000 0.00000 3.14103 A85 3.14245 0.00000 0.00000 0.00000 0.00000 3.14245 D1 0.00082 0.00000 0.00000 -0.00000 -0.00000 0.00082 D2 3.11686 0.00000 0.00000 0.00000 0.00000 3.11686 D3 0.00676 -0.00000 0.00000 -0.00000 -0.00000 0.00676 D4 -3.11186 -0.00000 0.00000 0.00000 0.00000 -3.11186 D5 1.27052 -0.00000 0.00000 0.00000 0.00000 1.27052 D6 -0.83348 0.00000 0.00000 0.00000 0.00000 -0.83348 D7 -2.93207 -0.00000 0.00000 0.00000 0.00000 -2.93207 D8 0.00186 0.00000 0.00000 0.00000 0.00000 0.00187 D9 3.11518 0.00000 0.00000 0.00000 0.00000 3.11518 D10 -0.00285 -0.00000 0.00000 -0.00000 -0.00000 -0.00285 D11 -3.13384 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-0.00000 -0.00000 3.14111 D30 0.92107 0.00000 0.00000 -0.00000 -0.00000 0.92107 D31 3.03642 0.00000 0.00000 -0.00000 -0.00000 3.03642 D32 -1.13276 -0.00000 0.00000 -0.00000 -0.00000 -1.13276 D33 3.05077 0.00000 0.00000 -0.00000 -0.00000 3.05077 D34 -1.11706 0.00000 0.00000 -0.00000 -0.00000 -1.11706 D35 0.99694 -0.00000 0.00000 -0.00000 -0.00000 0.99694 D36 -1.14529 0.00000 0.00000 -0.00000 -0.00000 -1.14529 D37 0.97006 0.00000 0.00000 -0.00000 -0.00000 0.97006 D38 3.08407 -0.00000 0.00000 -0.00000 -0.00000 3.08406 D39 -1.05488 -0.00000 0.00000 0.00000 0.00000 -1.05488 D40 1.07487 -0.00000 0.00000 -0.00000 -0.00000 1.07487 D41 3.13880 -0.00000 0.00000 0.00000 0.00000 3.13880 D42 3.11775 -0.00000 0.00000 -0.00000 -0.00000 3.11775 D43 -1.03568 -0.00000 0.00000 -0.00000 -0.00000 -1.03568 D44 1.02825 -0.00000 0.00000 -0.00000 -0.00000 1.02825 D45 1.01057 0.00000 0.00000 0.00000 0.00000 1.01057 D46 3.14033 0.00000 0.00000 0.00000 0.00000 3.14033 D47 -1.07893 0.00000 0.00000 0.00000 0.00000 -1.07893 D48 -0.01249 -0.00000 0.00000 -0.00000 -0.00000 -0.01249 D49 -3.14008 -0.00000 0.00000 0.00000 0.00000 -3.14008 D50 2.06998 0.00000 0.00000 0.00000 0.00000 2.06998 D51 -1.05761 0.00000 0.00000 0.00000 0.00000 -1.05761 D52 -2.11083 -0.00000 0.00000 -0.00000 -0.00000 -2.11083 D53 1.04477 -0.00000 0.00000 -0.00000 -0.00000 1.04477 D54 1.00718 0.00000 0.00000 0.00000 0.00000 1.00718 D55 3.10242 0.00000 0.00000 0.00000 0.00000 3.10242 D56 -1.09013 0.00000 0.00000 0.00000 0.00000 -1.09013 D57 -1.13264 0.00000 0.00000 0.00000 0.00000 -1.13264 D58 0.96260 0.00000 0.00000 0.00000 0.00000 0.96261 D59 3.05324 0.00000 0.00000 0.00000 0.00000 3.05324 D60 3.08599 -0.00000 0.00000 0.00000 0.00000 3.08600 D61 -1.10195 -0.00000 0.00000 0.00000 0.00000 -1.10194 D62 0.98869 -0.00000 0.00000 0.00000 0.00000 0.98869 D63 2.36178 -0.00000 0.00000 -0.00001 -0.00001 2.36178 D64 -0.80795 -0.00000 0.00000 -0.00000 -0.00000 -0.80795 D65 -1.77057 -0.00000 0.00000 -0.00001 -0.00001 -1.77058 D66 1.34288 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0.00000 0.00000 0.00000 3.14057 D85 0.00632 -0.00000 0.00000 0.00000 0.00000 0.00632 D86 3.13841 -0.00000 0.00000 -0.00000 -0.00000 3.13841 D87 -3.11651 0.00000 0.00000 0.00000 0.00000 -3.11651 D88 0.01558 0.00000 0.00000 0.00000 0.00000 0.01558 D89 3.13927 0.00000 0.00000 0.00000 0.00000 3.13927 D90 0.00104 0.00000 0.00000 0.00000 0.00000 0.00104 D91 0.00714 0.00000 0.00000 0.00000 0.00000 0.00714 D92 -3.13109 0.00000 0.00000 0.00000 0.00000 -3.13109 D93 3.14085 0.00000 0.00000 -0.00000 -0.00000 3.14085 D94 0.00278 0.00000 0.00000 0.00000 0.00000 0.00279 D95 -0.00411 0.00000 0.00000 -0.00000 -0.00000 -0.00411 D96 3.14101 0.00000 0.00000 -0.00000 -0.00000 3.14101 D97 -0.00013 -0.00000 0.00000 -0.00000 -0.00000 -0.00013 D98 -3.13335 0.00000 0.00000 -0.00000 -0.00000 -3.13335 D99 3.13792 -0.00000 0.00000 -0.00000 -0.00000 3.13792 D100 0.00470 0.00000 0.00000 -0.00000 -0.00000 0.00470 D101 -3.12829 0.00000 0.00000 -0.00000 -0.00000 -3.12829 D102 0.01275 0.00000 0.00000 -0.00000 -0.00000 0.01275 D103 0.00008 -0.00000 0.00000 -0.00000 -0.00000 0.00008 D104 3.14111 -0.00000 0.00000 -0.00000 -0.00000 3.14111 D105 -0.01083 0.00000 0.00000 0.00000 0.00000 -0.01083 D106 3.12856 0.00000 0.00000 0.00000 0.00000 3.12856 D107 -3.13886 0.00000 0.00000 0.00000 0.00000 -3.13885 D108 0.00054 0.00000 0.00000 0.00000 0.00000 0.00054 D109 3.14109 -0.00000 0.00000 0.00000 0.00000 3.14109 D110 -0.00063 0.00000 0.00000 0.00000 0.00000 -0.00063 D111 0.00006 -0.00000 0.00000 -0.00000 -0.00000 0.00006 D112 3.14153 0.00000 0.00000 -0.00000 -0.00000 3.14153 D113 -3.14116 0.00000 0.00000 0.00000 0.00000 -3.14116 D114 0.00016 0.00000 0.00000 0.00000 0.00000 0.00016 D115 0.00055 0.00000 0.00000 0.00000 0.00000 0.00055 D116 -3.14131 0.00000 0.00000 0.00000 0.00000 -3.14131 D117 0.00006 -0.00000 0.00000 -0.00000 -0.00000 0.00006 D118 -3.14080 -0.00000 0.00000 -0.00000 -0.00000 -3.14080 D119 -3.14126 0.00000 0.00000 -0.00000 -0.00000 -3.14126 D120 0.00106 -0.00000 0.00000 -0.00000 -0.00000 0.00106 D121 3.13882 -0.00000 0.00000 -0.00000 -0.00000 3.13882 D122 -0.00061 -0.00000 0.00000 -0.00000 -0.00000 -0.00061 D123 -0.00349 -0.00000 0.00000 -0.00000 -0.00000 -0.00349 D124 3.14026 -0.00000 0.00000 -0.00000 -0.00000 3.14026 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 0.000018 0.000004 NO Predicted change in Energy=-7.424990D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965003 7.977807 6.696177 2 9 0 -2.000555 10.814032 2.790448 3 9 0 2.384590 9.355878 -0.047435 4 8 0 1.084289 8.430110 4.473324 5 7 0 1.112232 11.209733 5.093615 6 7 0 2.117107 10.937279 5.953589 7 7 0 2.694596 12.634676 4.573025 8 7 0 -0.488042 7.380429 6.491698 9 7 0 3.764720 4.202460 11.976113 10 6 0 3.038851 11.816504 5.601005 11 6 0 1.474416 12.219249 4.280180 12 6 0 -0.110569 10.438701 5.111382 13 6 0 -0.053997 9.196426 4.179092 14 6 0 -1.351649 8.342115 4.377330 15 6 0 -1.365902 7.116376 3.454368 16 6 0 -1.473549 7.894170 5.808170 17 6 0 -2.183208 7.277922 8.052647 18 6 0 -0.863213 7.031636 7.771602 19 6 0 2.980865 4.684899 11.265098 20 6 0 0.124512 6.436284 8.682369 21 6 0 -0.109836 6.366575 10.063975 22 6 0 0.820465 5.791113 10.913781 23 6 0 2.016711 5.277018 10.391876 24 6 0 2.266422 5.348576 9.014410 25 6 0 1.326440 5.923423 8.173221 26 6 0 0.067775 9.647529 2.727444 27 6 0 1.184457 9.289984 1.969983 28 6 0 1.297011 9.716449 0.655297 29 6 0 0.330563 10.498859 0.042112 30 6 0 -0.788113 10.862853 0.785097 31 6 0 -0.898400 10.436318 2.098821 32 1 0 3.991810 11.872396 6.110079 33 1 0 0.826378 12.616676 3.511538 34 1 0 0.907648 7.989447 5.327673 35 1 0 -2.211410 8.975227 4.141365 36 1 0 -2.733401 7.070025 8.959113 37 1 0 -1.019824 6.780978 10.485380 38 1 0 0.631577 5.744535 11.980854 39 1 0 3.191755 4.951499 8.610885 40 1 0 1.515253 5.972336 7.106718 41 1 0 1.959309 8.679503 2.416374 42 1 0 0.452549 10.813419 -0.988218 43 1 0 -1.576572 11.472908 0.358253 44 1 0 -0.940311 11.089424 4.830616 45 1 0 -0.256499 10.114576 6.143206 46 1 0 -0.483920 6.497374 3.634078 47 1 0 -2.259247 6.513439 3.636408 48 1 0 -1.368439 7.423867 2.405819 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.922302 0.000000 3 F 8.717427 5.423033 0.000000 4 O 4.641381 4.246341 4.794277 0.000000 5 N 5.444024 3.892377 5.611245 2.848131 0.000000 6 N 5.927711 5.193823 6.211655 3.089304 1.350393 7 N 7.630548 5.341982 5.674088 4.503489 2.192111 8 N 2.556170 5.270349 7.410444 2.765482 4.379393 9 N 9.349873 12.701484 13.154017 9.019400 10.173806 10 C 7.209802 5.856602 6.195773 4.069354 2.082660 11 C 6.598130 4.033530 5.268354 3.814064 1.346097 12 C 4.088443 3.016563 5.831956 2.422652 1.445700 13 C 4.036670 2.886879 4.882178 1.403391 2.499969 14 C 2.848277 3.008263 5.879264 2.439416 3.847987 15 C 3.715981 3.810017 5.598587 2.961013 5.058048 16 C 1.737811 4.232018 7.163096 2.934549 4.264951 17 C 1.714949 6.342568 9.528589 4.981528 5.922409 18 C 2.543481 6.357040 8.779958 4.077638 5.341394 19 C 8.189726 11.584494 12.253448 7.984473 9.173465 20 C 3.983259 7.641683 9.478474 4.755268 6.053145 21 C 4.700011 8.732633 10.835068 6.077787 7.046567 22 C 6.074502 9.958735 11.631951 6.965156 7.957443 23 C 6.765347 10.226370 11.213904 6.770573 8.005421 24 C 6.297210 9.317510 9.909059 5.613800 7.145484 25 C 4.981830 7.997574 8.971098 4.475640 6.121677 26 C 5.266551 2.375434 3.626658 2.358709 3.021611 27 C 6.424698 3.624939 2.348326 2.648799 3.667115 28 C 7.594727 4.078909 1.344125 4.034507 4.686438 29 C 7.841750 3.617567 2.352329 4.948076 5.160816 30 C 6.928435 2.343892 3.609727 4.798661 4.721754 31 C 5.608102 1.354903 4.068389 3.687029 3.689119 32 H 7.994284 6.931704 6.843317 4.793953 3.124786 33 H 6.784954 3.429438 5.072190 4.303357 2.136391 34 H 4.107355 4.782618 5.739362 0.977393 3.235255 35 H 2.844260 2.291428 6.230101 3.356930 4.116600 36 H 2.449200 7.253073 10.608339 6.045402 6.846032 37 H 4.424271 8.742959 11.364873 6.579646 7.295934 38 H 6.771314 10.820881 12.680480 7.986255 8.805309 39 H 7.122521 9.757400 9.747645 5.801858 7.474028 40 H 4.925764 7.377880 7.961533 3.627830 5.625419 41 H 6.561855 4.514052 2.590116 2.249200 3.779844 42 H 8.875262 4.505112 2.596590 5.992303 6.130329 43 H 7.369719 2.555279 4.509679 5.768242 5.451842 44 H 4.154739 2.315651 6.152684 3.361341 2.072819 45 H 3.493930 3.843430 6.773109 2.724637 2.043143 46 H 4.209977 4.652464 5.472927 2.626609 5.185005 47 H 3.464773 4.390634 6.573841 3.943765 5.962004 48 H 4.611186 3.469975 4.882249 3.361989 5.264101 6 7 8 9 10 6 N 0.000000 7 N 2.262875 0.000000 8 N 4.441571 6.435651 0.000000 9 N 9.183856 11.271785 7.633104 0.000000 10 C 1.321727 1.358182 5.736817 9.957035 0.000000 11 C 2.203814 1.321808 5.670647 11.346443 2.086681 12 C 2.433195 3.602928 3.376505 10.051522 3.472307 13 C 3.300470 4.419447 2.972270 10.015779 4.295619 14 C 4.609961 5.902243 2.478146 10.052635 5.731077 15 C 5.742539 6.941950 3.172654 10.365053 6.789778 16 C 4.708978 6.432061 1.304747 8.894475 5.982421 17 C 6.024090 8.037136 2.306655 7.760792 7.340243 18 C 5.238466 7.367697 1.378609 6.862937 6.544658 19 C 8.249271 10.395420 6.487260 1.163064 9.107420 20 C 5.628111 7.868425 2.462858 5.393499 6.850908 21 C 6.538034 8.792296 3.732573 4.832375 7.715832 22 C 7.264146 9.515877 4.877800 3.510128 8.333796 23 C 7.193541 9.404982 5.090139 2.592299 8.170807 24 C 6.373737 8.543798 4.252008 3.511433 7.354051 25 C 5.539916 7.737840 2.871016 4.834140 6.654100 26 C 4.033761 4.385135 4.429253 11.351390 4.667879 27 C 4.410503 4.499257 5.185515 11.517955 4.796498 28 C 5.498626 5.081130 6.535058 12.831778 5.648385 29 C 6.191083 5.538911 7.210539 13.923305 6.322364 30 C 5.929516 5.442152 6.691982 13.795940 6.224795 31 C 4.919703 4.885088 5.366956 12.576428 5.447214 32 H 2.100819 2.150900 6.355507 9.658666 1.081856 33 H 3.232641 2.148794 6.166631 12.291537 3.146614 34 H 3.247195 5.033967 1.916719 8.167367 4.388974 35 H 5.086243 6.135698 3.322264 10.948822 6.145619 36 H 6.893204 8.925596 3.350540 7.716916 8.192975 37 H 6.903065 9.111456 4.073282 5.635858 8.104719 38 H 8.093165 10.325019 5.836139 3.492077 9.130512 39 H 6.636690 8.693830 4.891989 3.494868 7.497402 40 H 5.132504 7.224765 2.524711 5.648324 6.224373 41 H 4.199327 4.564558 4.928021 10.709436 4.598701 42 H 7.139662 6.266672 8.283675 14.924782 7.149335 43 H 6.725917 6.112028 7.453351 14.709299 6.993328 44 H 3.260679 3.958119 4.089057 10.982974 4.117751 45 H 2.519287 4.186327 2.765975 9.227466 3.748316 46 H 5.644310 6.975031 2.990952 9.638834 6.676215 47 H 6.640193 7.930155 3.470089 10.544168 7.749321 48 H 6.089316 6.953961 4.179880 11.327722 6.994903 11 12 13 14 15 11 C 0.000000 12 C 2.524565 0.000000 13 C 3.388764 1.554223 0.000000 14 C 4.798776 2.544559 1.566221 0.000000 15 C 5.898193 3.919106 2.563772 1.534438 0.000000 16 C 5.452666 2.969489 2.522874 1.504266 2.481318 17 C 7.212936 4.789300 4.818571 3.915603 4.673142 18 C 6.675767 4.387634 4.271683 3.671104 4.347228 19 C 10.383877 8.973930 8.931727 8.921169 9.263583 20 C 7.392172 5.369037 5.284861 4.934025 5.478673 21 C 8.379495 6.411738 6.530162 6.146770 6.769550 22 C 9.260305 7.492312 7.597162 7.345127 7.885390 23 C 9.265068 7.684524 7.632056 7.544232 7.934376 24 C 8.381310 6.840547 6.600802 6.599562 6.872624 25 C 7.403721 5.641594 5.345205 5.237463 5.562321 26 C 3.317133 2.518117 1.524993 2.537911 2.998430 27 C 3.741882 3.586785 2.534302 3.622929 3.665010 28 C 4.408543 4.728596 3.809564 4.770506 4.656853 29 C 4.714802 5.088782 4.354173 5.125963 5.095357 30 C 4.378864 4.399513 3.851637 4.424459 4.636263 31 C 3.683399 3.113872 2.564737 3.127734 3.616362 32 H 3.131471 4.458968 5.220927 6.634595 7.640523 33 H 1.081069 2.860235 3.594273 4.874963 5.921372 34 H 4.394279 2.661276 1.923746 2.476278 3.072549 35 H 4.912053 2.737922 2.169051 1.093480 2.154570 36 H 8.130969 5.747370 5.877872 4.951786 5.672250 37 H 8.619776 6.563957 6.821765 6.313123 7.047510 38 H 10.096172 8.353180 8.558799 8.276121 8.864131 39 H 8.632754 7.298030 6.942269 7.075435 7.214471 40 H 6.856742 5.154908 4.629071 4.613517 4.790568 41 H 4.029726 3.826517 2.725396 3.862852 3.818091 42 H 5.547664 6.136988 5.438046 6.176696 6.058998 43 H 5.024646 5.080451 4.701002 5.099553 5.348802 44 H 2.722204 1.091211 2.189401 2.814671 4.226144 45 H 3.300998 1.091336 2.177555 2.731169 4.177298 46 H 6.082136 4.225621 2.786890 2.169896 1.092406 47 H 6.849157 4.711692 3.515118 2.171809 1.093040 48 H 5.881390 4.241642 2.830940 2.174930 1.092708 16 17 18 19 20 16 C 0.000000 17 C 2.433321 0.000000 18 C 2.229695 1.371871 0.000000 19 C 7.740755 6.611450 5.699879 0.000000 20 C 3.597256 2.535839 1.469538 4.230436 0.000000 21 C 4.722831 3.029004 2.502969 3.717952 1.403073 22 C 5.979349 4.406671 3.774514 2.452439 2.424829 23 C 6.327855 5.207200 4.270653 1.429236 2.801201 24 C 5.545034 4.944347 3.764555 2.452855 2.425106 25 C 4.161400 3.763886 2.486768 3.718974 1.402459 26 C 3.865336 6.248179 5.757878 10.295889 6.765829 27 C 4.872882 7.237981 6.553768 10.527728 7.370429 28 C 6.127708 8.531068 7.906743 11.862535 8.750322 29 C 6.579259 8.992338 8.555218 12.914397 9.549922 30 C 5.874876 8.222852 7.968383 12.735884 9.099138 31 C 4.533495 6.861066 6.616157 11.495571 7.771082 32 H 6.766652 7.938111 7.054421 8.902603 7.150104 33 H 5.732908 7.627684 7.224647 11.299229 8.088717 34 H 2.431061 4.181524 3.166408 7.104314 3.778836 35 H 2.119283 4.263773 4.332874 9.803785 5.702936 36 H 3.492117 1.080562 2.215685 6.607513 2.940388 37 H 4.829219 2.742008 2.729825 4.583341 2.163138 38 H 6.866914 5.070020 4.648529 2.674750 3.408171 39 H 6.187049 5.883375 4.634019 2.675892 3.408471 40 H 3.783201 4.034594 2.687245 4.593216 2.152228 41 H 4.889330 7.133894 6.273800 9.762190 6.903710 42 H 7.643478 10.059035 9.631591 13.931794 10.620130 43 H 6.520704 8.784624 8.671305 13.631089 9.876851 44 H 3.383726 5.143328 5.012084 9.889193 6.133642 45 H 2.554145 3.924892 3.538968 8.136074 4.485794 46 H 2.767143 4.797977 4.189082 8.574513 5.085191 47 H 2.690779 4.482564 4.395142 9.433941 5.581217 48 H 3.436310 5.707172 5.403770 10.242325 6.526814 21 22 23 24 25 21 C 0.000000 22 C 1.385203 0.000000 23 C 2.411816 1.402741 0.000000 24 C 2.790074 2.427806 1.401745 0.000000 25 C 2.415414 2.790016 2.411793 1.386223 0.000000 26 C 8.038712 9.080452 9.035665 7.927230 6.716375 27 C 8.702541 9.610729 9.366153 8.144280 7.059324 28 C 10.085837 10.994174 10.725087 9.481183 8.420635 29 C 10.849307 11.857321 11.714449 10.524974 9.383033 30 C 10.333158 11.441168 11.461187 10.366245 9.135299 31 C 8.979327 10.111179 10.192693 9.150223 7.887614 32 H 7.922806 8.373469 8.107639 7.346586 6.837472 33 H 9.103553 10.068840 10.130474 9.229333 8.171963 34 H 5.108967 6.003739 5.850935 4.734183 3.541325 35 H 6.804336 8.074433 8.403728 7.546531 6.171365 36 H 2.932347 4.252801 5.275533 5.288164 4.291228 37 H 1.085076 2.133079 3.389864 3.874911 3.403885 38 H 2.147336 1.084662 2.159171 3.410175 3.874649 39 H 3.874843 3.410468 2.158383 1.084778 2.148391 40 H 3.397309 3.874184 3.395171 2.143039 1.084191 41 H 8.253290 9.046861 8.671150 7.397531 6.413874 42 H 11.926511 12.923486 12.751661 11.541542 10.421502 43 H 11.064673 12.224883 12.327787 11.278524 10.014888 44 H 7.098101 8.256957 8.570628 7.793883 6.557342 45 H 5.425998 6.527678 6.827932 6.109312 4.918579 46 H 6.442098 7.429287 7.308232 6.150779 4.920431 47 H 6.779023 7.935146 8.090050 7.124710 5.812740 48 H 7.832579 8.935469 8.935620 7.822564 6.540384 26 27 28 29 30 26 C 0.000000 27 C 1.395910 0.000000 28 C 2.410304 1.386701 0.000000 29 C 2.829280 2.430473 1.386428 0.000000 30 C 2.445868 2.787276 2.383030 1.391386 0.000000 31 C 1.396727 2.380961 2.724299 2.396730 1.385629 32 H 5.638289 5.629429 6.454819 7.218833 7.226498 33 H 3.163244 3.683950 4.097673 4.094862 3.621596 34 H 3.196219 3.611385 4.996523 5.879398 5.636228 35 H 2.765112 4.043004 5.001110 5.058355 4.105295 36 H 7.302315 8.314191 9.602142 10.032830 9.218689 37 H 8.341795 9.146909 10.517378 11.167274 10.526675 38 H 10.058669 10.634539 12.020280 12.854095 12.391839 39 H 8.150266 8.182498 9.464998 10.601108 10.584253 40 H 5.897481 6.123909 7.462362 8.473580 8.317785 41 H 2.147496 1.082750 2.148322 3.405875 3.869937 42 H 3.913246 3.406977 2.148860 1.084163 2.164793 43 H 3.413056 3.871190 3.380956 2.164690 1.084449 44 H 2.742011 3.991972 4.931932 4.989354 4.054716 45 H 3.462761 4.491336 5.717433 6.141307 5.436162 46 H 3.324128 3.653952 4.733635 5.438518 5.221746 47 H 4.007963 4.727078 5.638552 5.958997 5.404777 48 H 2.666614 3.192120 3.927453 4.234300 3.845796 31 32 33 34 35 31 C 0.000000 32 H 6.485882 0.000000 33 H 3.118427 4.162490 0.000000 34 H 4.435591 5.020109 4.971538 0.000000 35 H 2.833861 7.123858 4.783825 3.479599 0.000000 36 H 7.858928 8.741180 8.550639 5.223977 5.207011 37 H 9.149350 8.377486 9.278917 5.637152 6.817707 38 H 11.045733 9.127313 10.908417 7.027137 8.943015 39 H 9.445611 7.402224 9.505434 5.022525 8.084626 40 H 7.129648 6.475904 7.585982 2.757340 5.630159 41 H 3.369531 5.288580 4.240783 3.171408 4.523045 42 H 3.390734 8.002100 4.862025 6.933427 6.065331 43 H 2.136356 8.015608 4.126207 6.557514 4.577485 44 H 2.809093 5.155181 2.682099 3.643059 2.561364 45 H 4.107627 4.597734 3.789301 2.556659 3.021118 46 H 4.247833 7.419811 6.259213 2.651605 3.062893 47 H 4.427759 8.597277 6.840041 3.881779 2.513497 48 H 3.064318 7.889437 5.745007 3.746690 2.475770 36 37 38 39 40 36 H 0.000000 37 H 2.312874 0.000000 38 H 4.712846 2.457189 0.000000 39 H 6.302134 4.959649 4.305822 0.000000 40 H 4.763124 4.300683 4.958828 2.472910 0.000000 41 H 8.210930 8.808433 10.092382 7.334092 5.433716 42 H 11.095614 12.250384 13.925604 11.576188 9.491755 43 H 9.731311 11.175101 13.144392 11.548665 9.238910 44 H 6.034503 7.109528 9.064468 8.308943 6.115148 45 H 4.830493 5.527207 7.346024 6.681112 4.607126 46 H 5.808966 6.878078 8.454570 6.377219 4.041236 47 H 5.372690 6.965355 8.864415 7.543110 5.155841 48 H 6.703281 8.112591 9.924792 8.087695 5.702725 41 42 43 44 45 41 H 0.000000 42 H 4.291289 0.000000 43 H 4.953930 2.522943 0.000000 44 H 4.477061 5.989579 4.533643 0.000000 45 H 4.567112 7.200578 6.087145 1.772236 0.000000 46 H 3.494833 6.393030 6.056472 4.767275 4.408127 47 H 4.896583 6.872468 5.984035 4.909721 4.823196 48 H 3.556774 5.130745 4.542090 4.415795 4.737550 46 47 48 46 H 0.000000 47 H 1.775401 0.000000 48 H 1.774650 1.771091 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2295883 0.0722156 0.0655256 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2349662278 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-53453.chk" B after Tr= 0.000011 0.000006 -0.000009 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40649283. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 928. Iteration 1 A*A^-1 deviation from orthogonality is 2.82D-15 for 1362 733. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 928. Iteration 1 A^-1*A deviation from orthogonality is 4.10D-15 for 1330 708. Error on total polarization charges = 0.00935 SCF Done: E(RAPF) = -1794.20712089 A.U. after 3 cycles NFock= 3 Conv=0.60D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000074 0.000000226 0.000000044 2 9 0.000000141 0.000000869 0.000000442 3 9 -0.000000089 0.000000703 0.000000157 4 8 -0.000000061 0.000000155 -0.000000110 5 7 0.000000531 -0.000000159 0.000000541 6 7 0.000000224 -0.000000292 0.000000400 7 7 0.000000587 -0.000000135 0.000000607 8 7 -0.000000044 -0.000000165 -0.000000100 9 7 -0.000000381 -0.000001680 -0.000000810 10 6 0.000000434 -0.000000494 0.000000519 11 6 0.000000380 0.000000084 0.000000623 12 6 0.000000370 0.000000267 0.000000359 13 6 0.000000092 0.000000180 0.000000281 14 6 -0.000000072 0.000000350 -0.000000013 15 6 -0.000000300 0.000000609 -0.000000194 16 6 -0.000000166 0.000000241 0.000000001 17 6 -0.000000046 -0.000000112 -0.000000192 18 6 -0.000000138 -0.000000184 -0.000000292 19 6 -0.000000529 -0.000001344 -0.000000879 20 6 -0.000000228 -0.000000531 -0.000000436 21 6 -0.000000192 -0.000000774 -0.000000384 22 6 -0.000000292 -0.000001034 -0.000000490 23 6 -0.000000214 -0.000001181 -0.000000561 24 6 -0.000000350 -0.000000900 -0.000000613 25 6 -0.000000341 -0.000000587 -0.000000500 26 6 0.000000125 0.000000502 0.000000299 27 6 0.000000120 0.000000449 0.000000057 28 6 0.000000024 0.000000809 0.000000006 29 6 0.000000120 0.000000939 0.000000477 30 6 0.000000264 0.000000972 0.000000438 31 6 0.000000153 0.000000884 0.000000116 32 1 0.000000517 -0.000000647 0.000000505 33 1 0.000000538 0.000000287 0.000000721 34 1 -0.000000093 -0.000000067 -0.000000119 35 1 0.000000037 0.000000598 0.000000174 36 1 -0.000000140 -0.000000183 -0.000000214 37 1 -0.000000109 -0.000000737 -0.000000273 38 1 -0.000000241 -0.000001216 -0.000000509 39 1 -0.000000417 -0.000000951 -0.000000723 40 1 -0.000000298 -0.000000460 -0.000000464 41 1 -0.000000040 0.000000279 0.000000042 42 1 0.000000155 0.000001126 0.000000449 43 1 0.000000310 0.000001167 0.000000592 44 1 0.000000349 0.000000256 0.000000551 45 1 0.000000245 -0.000000030 0.000000287 46 1 -0.000000303 0.000000437 -0.000000330 47 1 -0.000000319 0.000000693 -0.000000300 48 1 -0.000000238 0.000000786 -0.000000178 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001680 RMS 0.000000499 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000342 RMS 0.000000054 Search for a local minimum. Step number 173 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 173 DE= -1.00D-11 DEPred=-7.42D-12 R= 1.35D+00 Trust test= 1.35D+00 RLast= 5.42D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 -1 0 0 -1 0 0 -1 -1 -1 -1 0 0 -1 0 -1 ITU= -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 -1 ITU= 0 -1 -1 0 -1 -1 -1 -1 0 -1 0 0 -1 0 -1 -1 -1 0 -1 0 ITU= 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 0 -1 -1 0 -1 -1 0 Eigenvalues --- 0.00222 0.00286 0.00302 0.00402 0.00504 Eigenvalues --- 0.00813 0.00948 0.01268 0.01473 0.01637 Eigenvalues --- 0.01795 0.01929 0.02049 0.02068 0.02079 Eigenvalues --- 0.02129 0.02143 0.02154 0.02175 0.02186 Eigenvalues --- 0.02195 0.02202 0.02213 0.02229 0.02234 Eigenvalues --- 0.02255 0.02268 0.02290 0.02305 0.02413 Eigenvalues --- 0.02476 0.02502 0.03123 0.04586 0.04694 Eigenvalues --- 0.04884 0.05088 0.05497 0.05563 0.05582 Eigenvalues --- 0.05801 0.06104 0.06284 0.06627 0.07318 Eigenvalues --- 0.07400 0.08459 0.08638 0.09900 0.12600 Eigenvalues --- 0.15078 0.15507 0.15784 0.15944 0.15959 Eigenvalues --- 0.15994 0.16001 0.16002 0.16011 0.16021 Eigenvalues --- 0.16026 0.16121 0.16191 0.16967 0.18637 Eigenvalues --- 0.19119 0.19349 0.20690 0.21998 0.22062 Eigenvalues --- 0.22355 0.22818 0.23015 0.23409 0.23760 Eigenvalues --- 0.23982 0.24477 0.24678 0.24852 0.24981 Eigenvalues --- 0.25087 0.25173 0.25808 0.26404 0.26583 Eigenvalues --- 0.27226 0.28521 0.29405 0.30088 0.31096 Eigenvalues --- 0.32188 0.33623 0.34445 0.34502 0.34532 Eigenvalues --- 0.34671 0.34741 0.34816 0.34997 0.35354 Eigenvalues --- 0.35415 0.35439 0.35466 0.35496 0.35577 Eigenvalues --- 0.35686 0.35982 0.36126 0.36543 0.37110 Eigenvalues --- 0.39627 0.40892 0.41299 0.42137 0.42340 Eigenvalues --- 0.42872 0.44216 0.45320 0.45568 0.46570 Eigenvalues --- 0.46785 0.46879 0.47225 0.47366 0.47549 Eigenvalues --- 0.47935 0.48504 0.49181 0.51298 0.51475 Eigenvalues --- 0.52637 0.53756 0.54057 0.56218 0.59269 Eigenvalues --- 0.65091 0.67583 1.26679 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 173 172 171 170 169 168 167 166 165 164 RFO step: Lambda=-3.76125333D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.21648124D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001989 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28399 0.00000 0.00000 -0.00000 -0.00000 3.28399 R2 3.24078 -0.00000 0.00000 -0.00000 -0.00000 3.24078 R3 2.56039 0.00000 0.00000 0.00000 0.00000 2.56040 R4 2.54003 -0.00000 0.00000 -0.00000 -0.00000 2.54003 R5 2.65202 -0.00000 0.00000 -0.00000 -0.00000 2.65202 R6 1.84701 -0.00000 0.00000 -0.00000 -0.00000 1.84701 R7 2.55187 -0.00000 0.00000 -0.00000 -0.00000 2.55187 R8 2.54375 0.00000 0.00000 0.00000 0.00000 2.54375 R9 2.73198 -0.00000 0.00000 -0.00000 -0.00000 2.73198 R10 2.49770 -0.00000 0.00000 0.00000 0.00000 2.49770 R11 2.56659 0.00000 0.00000 0.00000 0.00000 2.56659 R12 2.49785 0.00000 0.00000 -0.00000 -0.00000 2.49785 R13 2.46561 0.00000 0.00000 0.00000 0.00000 2.46561 R14 2.60519 -0.00000 0.00000 -0.00000 -0.00000 2.60519 R15 2.19787 0.00000 0.00000 0.00000 0.00000 2.19787 R16 2.04441 0.00000 0.00000 0.00000 0.00000 2.04441 R17 2.04293 -0.00000 0.00000 -0.00000 -0.00000 2.04293 R18 2.93706 0.00000 0.00000 0.00000 0.00000 2.93706 R19 2.06209 -0.00000 0.00000 -0.00000 -0.00000 2.06209 R20 2.06233 -0.00000 0.00000 -0.00000 -0.00000 2.06233 R21 2.95973 0.00000 0.00000 0.00000 0.00000 2.95973 R22 2.88182 0.00000 0.00000 0.00000 0.00000 2.88182 R23 2.89967 0.00000 0.00000 0.00000 0.00000 2.89967 R24 2.84265 0.00000 0.00000 0.00000 0.00000 2.84265 R25 2.06638 -0.00000 0.00000 -0.00000 -0.00000 2.06638 R26 2.06435 0.00000 0.00000 0.00000 0.00000 2.06435 R27 2.06555 -0.00000 0.00000 -0.00000 -0.00000 2.06555 R28 2.06492 0.00000 0.00000 0.00000 0.00000 2.06492 R29 2.59246 -0.00000 0.00000 0.00000 0.00000 2.59246 R30 2.04197 -0.00000 0.00000 -0.00000 -0.00000 2.04197 R31 2.77702 -0.00000 0.00000 -0.00000 -0.00000 2.77702 R32 2.70086 -0.00000 0.00000 -0.00000 -0.00000 2.70086 R33 2.65142 -0.00000 0.00000 0.00000 0.00000 2.65142 R34 2.65026 -0.00000 0.00000 -0.00000 -0.00000 2.65026 R35 2.61765 -0.00000 0.00000 -0.00000 -0.00000 2.61765 R36 2.05050 -0.00000 0.00000 -0.00000 -0.00000 2.05050 R37 2.65080 0.00000 0.00000 0.00000 0.00000 2.65080 R38 2.04971 -0.00000 0.00000 -0.00000 -0.00000 2.04971 R39 2.64891 0.00000 0.00000 -0.00000 -0.00000 2.64891 R40 2.61958 0.00000 0.00000 0.00000 0.00000 2.61958 R41 2.04993 0.00000 0.00000 0.00000 0.00000 2.04993 R42 2.04882 -0.00000 0.00000 -0.00000 -0.00000 2.04882 R43 2.63789 0.00000 0.00000 0.00000 0.00000 2.63789 R44 2.63943 0.00000 0.00000 0.00000 0.00000 2.63943 R45 2.62049 0.00000 0.00000 0.00000 0.00000 2.62049 R46 2.04610 0.00000 0.00000 0.00000 0.00000 2.04610 R47 2.61997 -0.00000 0.00000 -0.00000 -0.00000 2.61997 R48 2.62934 -0.00000 0.00000 -0.00000 -0.00000 2.62934 R49 2.04877 -0.00000 0.00000 -0.00000 -0.00000 2.04877 R50 2.61846 -0.00000 0.00000 -0.00000 -0.00000 2.61846 R51 2.04931 -0.00000 0.00000 -0.00000 -0.00000 2.04931 A1 1.56409 -0.00000 0.00000 -0.00000 -0.00000 1.56409 A2 1.85758 -0.00000 0.00000 -0.00000 -0.00000 1.85758 A3 1.91338 0.00000 0.00000 0.00000 0.00000 1.91338 A4 2.11061 -0.00000 0.00000 -0.00000 -0.00000 2.11061 A5 2.25878 -0.00000 0.00000 -0.00000 -0.00000 2.25878 A6 1.78734 -0.00000 0.00000 -0.00000 -0.00000 1.78733 A7 1.78476 -0.00000 0.00000 0.00000 0.00000 1.78476 A8 1.96107 -0.00000 0.00000 -0.00000 -0.00000 1.96107 A9 2.01072 0.00000 0.00000 0.00000 0.00000 2.01072 A10 2.12132 -0.00000 0.00000 -0.00000 -0.00000 2.12132 A11 2.15113 -0.00000 0.00000 0.00000 0.00000 2.15113 A12 1.92858 -0.00000 0.00000 -0.00000 -0.00000 1.92858 A13 2.14607 0.00000 0.00000 0.00000 0.00000 2.14607 A14 2.20848 0.00000 0.00000 0.00000 0.00000 2.20848 A15 1.96939 -0.00000 0.00000 -0.00000 -0.00000 1.96939 A16 1.89858 0.00000 0.00000 0.00000 0.00000 1.89858 A17 1.85784 0.00000 0.00000 -0.00000 -0.00000 1.85784 A18 1.92835 0.00000 0.00000 0.00000 0.00000 1.92835 A19 1.91199 0.00000 0.00000 -0.00000 -0.00000 1.91199 A20 1.89515 -0.00000 0.00000 -0.00000 -0.00000 1.89515 A21 1.91794 -0.00000 0.00000 -0.00000 -0.00000 1.91794 A22 1.92584 -0.00000 0.00000 0.00000 0.00000 1.92584 A23 1.87165 -0.00000 0.00000 -0.00000 -0.00000 1.87164 A24 1.90699 0.00000 0.00000 0.00000 0.00000 1.90700 A25 1.91502 0.00000 0.00000 0.00000 0.00000 1.91502 A26 1.92623 0.00000 0.00000 0.00000 0.00000 1.92623 A27 1.94689 -0.00000 0.00000 -0.00000 -0.00000 1.94689 A28 1.92833 0.00000 0.00000 0.00000 0.00000 1.92833 A29 1.88421 0.00000 0.00000 -0.00000 -0.00000 1.88421 A30 1.91082 -0.00000 0.00000 -0.00000 -0.00000 1.91082 A31 1.90224 0.00000 0.00000 0.00000 0.00000 1.90224 A32 1.89015 -0.00000 0.00000 -0.00000 -0.00000 1.89015 A33 1.92431 -0.00000 0.00000 -0.00000 -0.00000 1.92431 A34 1.92629 0.00000 0.00000 0.00000 0.00000 1.92629 A35 1.93096 0.00000 0.00000 0.00000 0.00000 1.93096 A36 1.89643 0.00000 0.00000 -0.00000 -0.00000 1.89643 A37 1.89567 0.00000 0.00000 -0.00000 -0.00000 1.89567 A38 1.88930 -0.00000 0.00000 -0.00000 -0.00000 1.88930 A39 1.98177 0.00000 0.00000 0.00000 0.00000 1.98177 A40 2.14274 0.00000 0.00000 -0.00000 -0.00000 2.14274 A41 2.15838 -0.00000 0.00000 -0.00000 -0.00000 2.15838 A42 1.92822 0.00000 0.00000 0.00000 0.00000 1.92822 A43 2.10590 -0.00000 0.00000 -0.00000 -0.00000 2.10590 A44 2.24879 0.00000 0.00000 0.00000 0.00000 2.24879 A45 1.98955 0.00000 0.00000 -0.00000 -0.00000 1.98955 A46 2.08860 -0.00000 0.00000 -0.00000 -0.00000 2.08860 A47 2.20493 0.00000 0.00000 0.00000 0.00000 2.20493 A48 2.11548 -0.00000 0.00000 -0.00000 -0.00000 2.11548 A49 2.09345 0.00000 0.00000 0.00000 0.00000 2.09345 A50 2.07426 0.00000 0.00000 -0.00000 -0.00000 2.07426 A51 2.10897 0.00000 0.00000 0.00000 0.00000 2.10897 A52 2.09847 0.00000 0.00000 0.00000 0.00000 2.09847 A53 2.07560 -0.00000 0.00000 -0.00000 -0.00000 2.07560 A54 2.09063 -0.00000 0.00000 0.00000 0.00000 2.09063 A55 2.09951 -0.00000 0.00000 -0.00000 -0.00000 2.09951 A56 2.09301 0.00000 0.00000 0.00000 0.00000 2.09301 A57 2.09417 0.00000 0.00000 0.00000 0.00000 2.09417 A58 2.09597 0.00000 0.00000 0.00000 0.00000 2.09597 A59 2.09304 -0.00000 0.00000 -0.00000 -0.00000 2.09304 A60 2.09057 0.00000 0.00000 0.00000 0.00000 2.09057 A61 2.09303 0.00000 0.00000 0.00000 0.00000 2.09303 A62 2.09958 -0.00000 0.00000 -0.00000 -0.00000 2.09958 A63 2.10886 0.00000 0.00000 0.00000 0.00000 2.10886 A64 2.08274 0.00000 0.00000 0.00000 0.00000 2.08274 A65 2.09156 -0.00000 0.00000 -0.00000 -0.00000 2.09156 A66 2.09976 -0.00000 0.00000 -0.00000 -0.00000 2.09976 A67 2.14152 0.00000 0.00000 0.00000 0.00000 2.14152 A68 2.04182 -0.00000 0.00000 -0.00000 -0.00000 2.04182 A69 2.09510 0.00000 0.00000 0.00000 0.00000 2.09510 A70 2.08655 -0.00000 0.00000 -0.00000 -0.00000 2.08655 A71 2.10154 0.00000 0.00000 0.00000 0.00000 2.10154 A72 2.07013 -0.00000 0.00000 -0.00000 -0.00000 2.07013 A73 2.07623 0.00000 0.00000 0.00000 0.00000 2.07623 A74 2.13682 0.00000 0.00000 -0.00000 -0.00000 2.13682 A75 2.06226 0.00000 0.00000 0.00000 0.00000 2.06226 A76 2.10090 -0.00000 0.00000 -0.00000 -0.00000 2.10090 A77 2.12003 -0.00000 0.00000 -0.00000 -0.00000 2.12003 A78 2.08259 0.00000 0.00000 0.00000 0.00000 2.08259 A79 2.11945 -0.00000 0.00000 -0.00000 -0.00000 2.11945 A80 2.08114 -0.00000 0.00000 0.00000 0.00000 2.08114 A81 2.08334 0.00000 0.00000 0.00000 0.00000 2.08334 A82 2.05206 -0.00000 0.00000 -0.00000 -0.00000 2.05206 A83 2.14778 -0.00000 0.00000 -0.00000 -0.00000 2.14778 A84 3.14103 0.00000 0.00000 -0.00000 -0.00000 3.14103 A85 3.14245 -0.00000 0.00000 -0.00000 -0.00000 3.14245 D1 0.00082 -0.00000 0.00000 0.00000 0.00000 0.00082 D2 3.11686 -0.00000 0.00000 -0.00000 -0.00000 3.11686 D3 0.00676 0.00000 0.00000 0.00000 0.00000 0.00676 D4 -3.11186 0.00000 0.00000 -0.00000 -0.00000 -3.11186 D5 1.27052 0.00000 0.00000 -0.00000 -0.00000 1.27052 D6 -0.83348 -0.00000 0.00000 -0.00000 -0.00000 -0.83348 D7 -2.93207 0.00000 0.00000 -0.00000 -0.00000 -2.93207 D8 0.00187 -0.00000 0.00000 -0.00000 -0.00000 0.00186 D9 3.11518 -0.00000 0.00000 -0.00000 -0.00000 3.11518 D10 -0.00285 0.00000 0.00000 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0.00000 0.00000 0.00000 0.00106 D121 3.13882 0.00000 0.00000 0.00000 0.00000 3.13882 D122 -0.00061 0.00000 0.00000 0.00000 0.00000 -0.00061 D123 -0.00349 0.00000 0.00000 0.00000 0.00000 -0.00349 D124 3.14026 0.00000 0.00000 0.00000 0.00000 3.14026 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000129 0.000006 NO RMS Displacement 0.000020 0.000004 NO Predicted change in Energy=-8.680427D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965008 7.977801 6.696178 2 9 0 -2.000554 10.814040 2.790448 3 9 0 2.384587 9.355868 -0.047434 4 8 0 1.084284 8.430106 4.473322 5 7 0 1.112239 11.209728 5.093613 6 7 0 2.117116 10.937272 5.953584 7 7 0 2.694608 12.634662 4.573014 8 7 0 -0.488046 7.380433 6.491701 9 7 0 3.764727 4.202477 11.976114 10 6 0 3.038863 11.816490 5.600994 11 6 0 1.474425 12.219241 4.280175 12 6 0 -0.110564 10.438700 5.111384 13 6 0 -0.053999 9.196426 4.179094 14 6 0 -1.351654 8.342120 4.377333 15 6 0 -1.365913 7.116382 3.454370 16 6 0 -1.473553 7.894173 5.808173 17 6 0 -2.183213 7.277915 8.052646 18 6 0 -0.863216 7.031635 7.771603 19 6 0 2.980870 4.684912 11.265100 20 6 0 0.124510 6.436285 8.682370 21 6 0 -0.109853 6.366543 10.063971 22 6 0 0.820450 5.791085 10.913778 23 6 0 2.016713 5.277026 10.391877 24 6 0 2.266439 5.348616 9.014415 25 6 0 1.326455 5.923459 8.173226 26 6 0 0.067772 9.647529 2.727445 27 6 0 1.184453 9.289979 1.969984 28 6 0 1.297009 9.716444 0.655298 29 6 0 0.330564 10.498858 0.042113 30 6 0 -0.788110 10.862857 0.785098 31 6 0 -0.898399 10.436322 2.098822 32 1 0 3.991825 11.872377 6.110064 33 1 0 0.826385 12.616670 3.511536 34 1 0 0.907644 7.989445 5.327672 35 1 0 -2.211413 8.975234 4.141371 36 1 0 -2.733408 7.070016 8.959111 37 1 0 -1.019855 6.780917 10.485374 38 1 0 0.631550 5.744482 11.980847 39 1 0 3.191785 4.951567 8.610894 40 1 0 1.515280 5.972395 7.106727 41 1 0 1.959302 8.679495 2.416375 42 1 0 0.452552 10.813417 -0.988217 43 1 0 -1.576567 11.472915 0.358253 44 1 0 -0.940306 11.089426 4.830623 45 1 0 -0.256491 10.114575 6.143208 46 1 0 -0.483931 6.497378 3.634076 47 1 0 -2.259258 6.513446 3.636412 48 1 0 -1.368453 7.423873 2.405821 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.922312 0.000000 3 F 8.717427 5.423033 0.000000 4 O 4.641383 4.246343 4.794274 0.000000 5 N 5.444035 3.892380 5.611242 2.848130 0.000000 6 N 5.927723 5.193826 6.211650 3.089304 1.350393 7 N 7.630559 5.341980 5.674077 4.503485 2.192111 8 N 2.556170 5.270352 7.410441 2.765481 4.379391 9 N 9.349873 12.701484 13.154008 9.019396 10.173794 10 C 7.209815 5.856603 6.195762 4.069351 2.082660 11 C 6.598140 4.033529 5.268348 3.814062 1.346097 12 C 4.088453 3.016569 5.831956 2.422651 1.445700 13 C 4.036674 2.886882 4.882178 1.403391 2.499969 14 C 2.848277 3.008266 5.879264 2.439416 3.847987 15 C 3.715976 3.810018 5.598587 2.961013 5.058047 16 C 1.737810 4.232023 7.163095 2.934550 4.264953 17 C 1.714949 6.342576 9.528588 4.981530 5.922418 18 C 2.543481 6.357046 8.779956 4.077638 5.341397 19 C 8.189727 11.584495 12.253440 7.984469 9.173454 20 C 3.983259 7.641687 9.478470 4.755267 6.053143 21 C 4.700010 8.732647 10.835073 6.077797 7.046589 22 C 6.074501 9.958746 11.631954 6.965164 7.957459 23 C 6.765347 10.226372 11.213898 6.770571 8.005412 24 C 6.297212 9.317503 9.909043 5.613786 7.145453 25 C 4.981832 7.997567 8.971083 4.475624 6.121646 26 C 5.266554 2.375434 3.626658 2.358708 3.021610 27 C 6.424699 3.624940 2.348326 2.648796 3.667112 28 C 7.594729 4.078909 1.344125 4.034505 4.686436 29 C 7.841754 3.617567 2.352329 4.948074 5.160814 30 C 6.928442 2.343892 3.609727 4.798660 4.721754 31 C 5.608109 1.354903 4.068389 3.687030 3.689119 32 H 7.994297 6.931705 6.843304 4.793949 3.124786 33 H 6.784963 3.429435 5.072187 4.303355 2.136391 34 H 4.107357 4.782621 5.739359 0.977393 3.235254 35 H 2.844261 2.291432 6.230103 3.356929 4.116599 36 H 2.449199 7.253082 10.608338 6.045404 6.846042 37 H 4.424269 8.742983 11.364886 6.579665 7.295977 38 H 6.771312 10.820897 12.680488 7.986267 8.805337 39 H 7.122523 9.757385 9.747619 5.801835 7.473978 40 H 4.925768 7.377864 7.961507 3.627798 5.625365 41 H 6.561854 4.514052 2.590116 2.249196 3.779841 42 H 8.875267 4.505112 2.596590 5.992301 6.130327 43 H 7.369728 2.555279 4.509679 5.768241 5.451842 44 H 4.154747 2.315659 6.152688 3.361341 2.072819 45 H 3.493943 3.843437 6.773107 2.724635 2.043143 46 H 4.209972 4.652464 5.472922 2.626608 5.185003 47 H 3.464764 4.390637 6.573841 3.943764 5.962005 48 H 4.611181 3.469974 4.882251 3.361991 5.264101 6 7 8 9 10 6 N 0.000000 7 N 2.262876 0.000000 8 N 4.441570 6.435649 0.000000 9 N 9.183841 11.271770 7.633104 0.000000 10 C 1.321727 1.358182 5.736815 9.957019 0.000000 11 C 2.203814 1.321808 5.670644 11.346430 2.086681 12 C 2.433194 3.602927 3.376502 10.051511 3.472307 13 C 3.300470 4.419444 2.972268 10.015774 4.295618 14 C 4.609962 5.902241 2.478147 10.052635 5.731076 15 C 5.742540 6.941946 3.172657 10.365059 6.789776 16 C 4.708981 6.432062 1.304747 8.894476 5.982424 17 C 6.024100 8.037146 2.306654 7.760794 7.340255 18 C 5.238470 7.367700 1.378609 6.862937 6.544662 19 C 8.249258 10.395407 6.487260 1.163064 9.107407 20 C 5.628111 7.868424 2.462858 5.393499 6.850908 21 C 6.538060 8.792322 3.732575 4.832375 7.715860 22 C 7.264165 9.515897 4.877802 3.510128 8.333818 23 C 7.193532 9.404973 5.090139 2.592299 8.170798 24 C 6.373700 8.543760 4.252006 3.511433 7.354011 25 C 5.539880 7.737805 2.871012 4.834140 6.654062 26 C 4.033760 4.385129 4.429253 11.351385 4.667874 27 C 4.410500 4.499249 5.185513 11.517949 4.796491 28 C 5.498621 5.081120 6.535057 12.831771 5.648376 29 C 6.191079 5.538901 7.210539 13.923299 6.322356 30 C 5.929514 5.442145 6.691983 13.795936 6.224789 31 C 4.919703 4.885083 5.366957 12.576425 5.447211 32 H 2.100819 2.150900 6.355506 9.658649 1.081856 33 H 3.232641 2.148794 6.166627 12.291525 3.146614 34 H 3.247194 5.033964 1.916718 8.167364 4.388972 35 H 5.086243 6.135696 3.322264 10.948820 6.145618 36 H 6.893217 8.925609 3.350540 7.716919 8.192989 37 H 6.903115 9.111508 4.073287 5.635857 8.104774 38 H 8.093199 10.325056 5.836142 3.492077 9.130551 39 H 6.636630 8.693768 4.891986 3.494869 7.497336 40 H 5.132440 7.224702 2.524706 5.648323 6.224306 41 H 4.199322 4.564550 4.928017 10.709429 4.598693 42 H 7.139658 6.266661 8.283675 14.924775 7.149325 43 H 6.725915 6.112021 7.453353 14.709296 6.993323 44 H 3.260678 3.958120 4.089053 10.982962 4.117752 45 H 2.519286 4.186328 2.765971 9.227453 3.748316 46 H 5.644309 6.975025 2.990956 9.638842 6.676211 47 H 6.640194 7.930152 3.470092 10.544175 7.749319 48 H 6.089318 6.953957 4.179882 11.327729 6.994902 11 12 13 14 15 11 C 0.000000 12 C 2.524565 0.000000 13 C 3.388762 1.554224 0.000000 14 C 4.798775 2.544560 1.566221 0.000000 15 C 5.898190 3.919107 2.563772 1.534438 0.000000 16 C 5.452667 2.969491 2.522875 1.504267 2.481318 17 C 7.212944 4.789307 4.818573 3.915603 4.673138 18 C 6.675770 4.387635 4.271683 3.671105 4.347228 19 C 10.383866 8.973921 8.931723 8.921169 9.263588 20 C 7.392170 5.369034 5.284860 4.934025 5.478675 21 C 8.379518 6.411754 6.530172 6.146773 6.769548 22 C 9.260322 7.492322 7.597169 7.345129 7.885389 23 C 9.265060 7.684517 7.632053 7.544232 7.934381 24 C 8.381277 6.840523 6.600789 6.599560 6.872633 25 C 7.403690 5.641570 5.345191 5.237460 5.562330 26 C 3.317129 2.518118 1.524994 2.537912 2.998430 27 C 3.741877 3.586785 2.534301 3.622929 3.665009 28 C 4.408538 4.728596 3.809564 4.770507 4.656853 29 C 4.714796 5.088784 4.354173 5.125965 5.095358 30 C 4.378860 4.399515 3.851639 4.424461 4.636264 31 C 3.683395 3.113876 2.564738 3.127737 3.616363 32 H 3.131471 4.458967 5.220925 6.634594 7.640521 33 H 1.081069 2.860235 3.594270 4.874961 5.921369 34 H 4.394277 2.661274 1.923745 2.476278 3.072550 35 H 4.912051 2.737923 2.169051 1.093480 2.154571 36 H 8.130979 5.747377 5.877875 4.951785 5.672245 37 H 8.619820 6.563989 6.821784 6.313130 7.047504 38 H 10.096202 8.353199 8.558811 8.276124 8.864129 39 H 8.632702 7.297994 6.942247 7.075431 7.214484 40 H 6.856687 5.154866 4.629044 4.613512 4.790584 41 H 4.029722 3.826516 2.725395 3.862850 3.818090 42 H 5.547658 6.136990 5.438046 6.176698 6.058998 43 H 5.024642 5.080454 4.701003 5.099556 5.348803 44 H 2.722205 1.091211 2.189402 2.814671 4.226144 45 H 3.300998 1.091336 2.177555 2.731171 4.177300 46 H 6.082131 4.225620 2.786888 2.169895 1.092406 47 H 6.849155 4.711693 3.515118 2.171810 1.093040 48 H 5.881387 4.241644 2.830941 2.174930 1.092708 16 17 18 19 20 16 C 0.000000 17 C 2.433321 0.000000 18 C 2.229695 1.371871 0.000000 19 C 7.740755 6.611451 5.699880 0.000000 20 C 3.597256 2.535839 1.469537 4.230437 0.000000 21 C 4.722833 3.029001 2.502969 3.717951 1.403073 22 C 5.979350 4.406669 3.774514 2.452439 2.424829 23 C 6.327856 5.207201 4.270654 1.429236 2.801202 24 C 5.545033 4.944350 3.764555 2.452854 2.425106 25 C 4.161398 3.763889 2.486768 3.718974 1.402459 26 C 3.865337 6.248182 5.757879 10.295885 6.765829 27 C 4.872881 7.237980 6.553767 10.527722 7.370426 28 C 6.127709 8.531069 7.906743 11.862529 8.750319 29 C 6.579261 8.992340 8.555218 12.914391 9.549921 30 C 5.874879 8.222857 7.968385 12.735881 9.099139 31 C 4.533499 6.861071 6.616160 11.495568 7.771084 32 H 6.766654 7.938124 7.054426 8.902588 7.150104 33 H 5.732909 7.627691 7.224648 11.299218 8.088715 34 H 2.431061 4.181525 3.166409 7.104312 3.778836 35 H 2.119283 4.263773 4.332874 9.803784 5.702935 36 H 3.492116 1.080562 2.215685 6.607516 2.940390 37 H 4.829222 2.742002 2.729826 4.583340 2.163138 38 H 6.866915 5.070016 4.648529 2.674750 3.408171 39 H 6.187047 5.883379 4.634019 2.675892 3.408471 40 H 3.783199 4.034600 2.687247 4.593216 2.152228 41 H 4.889327 7.133892 6.273796 9.762183 6.903705 42 H 7.643480 10.059037 9.631592 13.931788 10.620129 43 H 6.520708 8.784630 8.671309 13.631086 9.876853 44 H 3.383726 5.143332 5.012083 9.889181 6.133638 45 H 2.554148 3.924901 3.538969 8.136062 4.485791 46 H 2.767144 4.797974 4.189083 8.574520 5.085194 47 H 2.690778 4.482557 4.395141 9.433947 5.581218 48 H 3.436310 5.707168 5.403770 10.242331 6.526816 21 22 23 24 25 21 C 0.000000 22 C 1.385203 0.000000 23 C 2.411816 1.402741 0.000000 24 C 2.790073 2.427805 1.401745 0.000000 25 C 2.415414 2.790015 2.411793 1.386223 0.000000 26 C 8.038721 9.080459 9.035662 7.927218 6.716362 27 C 8.702548 9.610734 9.366149 8.144265 7.059309 28 C 10.085844 10.994179 10.725082 9.481169 8.420621 29 C 10.849315 11.857327 11.714446 10.524961 9.383020 30 C 10.333168 11.441176 11.461185 10.366233 9.135288 31 C 8.979338 10.111188 10.192692 9.150212 7.887604 32 H 7.922838 8.373494 8.107629 7.346542 6.837431 33 H 9.103573 10.068854 10.130466 9.229304 8.171934 34 H 5.108976 6.003746 5.850933 4.734171 3.541310 35 H 6.804338 8.074435 8.403727 7.546528 6.171361 36 H 2.932342 4.252798 5.275536 5.288170 4.291234 37 H 1.085076 2.133078 3.389864 3.874911 3.403885 38 H 2.147335 1.084662 2.159171 3.410175 3.874649 39 H 3.874843 3.410468 2.158383 1.084778 2.148391 40 H 3.397309 3.874183 3.395171 2.143039 1.084191 41 H 8.253295 9.046864 8.671143 7.397514 6.413857 42 H 11.926519 12.923492 12.751657 11.541529 10.421489 43 H 11.064685 12.224892 12.327786 11.278514 10.014879 44 H 7.098113 8.256964 8.570619 7.793859 6.557318 45 H 5.426014 6.527687 6.827922 6.109285 4.918551 46 H 6.442096 7.429288 7.308239 6.150792 4.920444 47 H 6.779015 7.935141 8.090055 7.124724 5.812754 48 H 7.832579 8.935470 8.935625 7.822573 6.540392 26 27 28 29 30 26 C 0.000000 27 C 1.395911 0.000000 28 C 2.410305 1.386701 0.000000 29 C 2.829280 2.430473 1.386428 0.000000 30 C 2.445868 2.787276 2.383030 1.391386 0.000000 31 C 1.396728 2.380961 2.724299 2.396730 1.385629 32 H 5.638284 5.629421 6.454808 7.218823 7.226491 33 H 3.163240 3.683947 4.097669 4.094857 3.621591 34 H 3.196218 3.611383 4.996521 5.879397 5.636228 35 H 2.765113 4.043005 5.001112 5.058358 4.105299 36 H 7.302317 8.314191 9.602143 10.032832 9.218694 37 H 8.341814 9.146925 10.517394 11.167292 10.526695 38 H 10.058681 10.634549 12.020290 12.854106 12.391852 39 H 8.150245 8.182475 9.464974 10.601086 10.584234 40 H 5.897457 6.123883 7.462338 8.473558 8.317765 41 H 2.147496 1.082750 2.148322 3.405875 3.869937 42 H 3.913246 3.406977 2.148860 1.084163 2.164793 43 H 3.413056 3.871190 3.380956 2.164689 1.084449 44 H 2.742015 3.991976 4.931937 4.989359 4.054722 45 H 3.462761 4.491334 5.717433 6.141308 5.436166 46 H 3.324125 3.653948 4.733630 5.438514 5.221744 47 H 4.007963 4.727078 5.638553 5.958999 5.404780 48 H 2.666615 3.192121 3.927455 4.234301 3.845797 31 32 33 34 35 31 C 0.000000 32 H 6.485878 0.000000 33 H 3.118423 4.162490 0.000000 34 H 4.435592 5.020107 4.971536 0.000000 35 H 2.833864 7.123858 4.783823 3.479599 0.000000 36 H 7.858933 8.741195 8.550648 5.223978 5.207010 37 H 9.149371 8.377544 9.278957 5.637169 6.817714 38 H 11.045747 9.127357 10.908444 7.027148 8.943018 39 H 9.445593 7.402150 9.505386 5.022504 8.084620 40 H 7.129628 6.475832 7.585932 2.757308 5.630153 41 H 3.369531 5.288571 4.240781 3.171404 4.523045 42 H 3.390734 8.002089 4.862020 6.933425 6.065335 43 H 2.136356 8.015602 4.126202 6.557514 4.577490 44 H 2.809099 5.155181 2.682101 3.643057 2.561364 45 H 4.107631 4.597734 3.789301 2.556655 3.021120 46 H 4.247831 7.419806 6.259207 2.651606 3.062893 47 H 4.427762 8.597275 6.840039 3.881779 2.513499 48 H 3.064318 7.889435 5.745003 3.746693 2.475770 36 37 38 39 40 36 H 0.000000 37 H 2.312860 0.000000 38 H 4.712840 2.457188 0.000000 39 H 6.302142 4.959648 4.305822 0.000000 40 H 4.763134 4.300683 4.958827 2.472909 0.000000 41 H 8.210928 8.808446 10.092390 7.334066 5.433686 42 H 11.095617 12.250401 13.925615 11.576166 9.491733 43 H 9.731318 11.175122 13.144406 11.548646 9.238892 44 H 6.034508 7.109556 9.064483 8.308907 6.115109 45 H 4.830503 5.527242 7.346043 6.681072 4.607081 46 H 5.808963 6.878073 8.454569 6.377236 4.041257 47 H 5.372682 6.965339 8.864405 7.543130 5.155867 48 H 6.703277 8.112588 9.924791 8.087707 5.702738 41 42 43 44 45 41 H 0.000000 42 H 4.291290 0.000000 43 H 4.953930 2.522942 0.000000 44 H 4.477062 5.989585 4.533650 0.000000 45 H 4.567108 7.200579 6.087150 1.772235 0.000000 46 H 3.494828 6.393026 6.056470 4.767275 4.408127 47 H 4.896582 6.872471 5.984039 4.909722 4.823197 48 H 3.556776 5.130747 4.542090 4.415796 4.737552 46 47 48 46 H 0.000000 47 H 1.775401 0.000000 48 H 1.774650 1.771091 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2295882 0.0722157 0.0655256 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2351507671 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-53453.chk" B after Tr= -0.000012 -0.000007 0.000010 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40649283. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 571. Iteration 1 A*A^-1 deviation from orthogonality is 2.90D-15 for 1634 132. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 571. Iteration 1 A^-1*A deviation from orthogonality is 2.47D-15 for 3053 2483. Error on total polarization charges = 0.00935 SCF Done: E(RAPF) = -1794.20712089 A.U. after 4 cycles NFock= 4 Conv=0.26D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000050 0.000000275 -0.000000077 2 9 0.000000364 0.000000749 0.000000507 3 9 0.000000039 0.000000688 0.000000032 4 8 -0.000000016 -0.000000017 0.000000036 5 7 0.000000239 0.000000062 0.000000399 6 7 0.000000476 -0.000000374 0.000000331 7 7 0.000000552 -0.000000192 0.000000735 8 7 -0.000000275 0.000000041 -0.000000265 9 7 -0.000000490 -0.000001634 -0.000000904 10 6 0.000000503 -0.000000350 0.000000551 11 6 0.000000578 -0.000000005 0.000000648 12 6 0.000000149 -0.000000015 0.000000361 13 6 0.000000026 0.000000404 -0.000000030 14 6 -0.000000041 0.000000527 0.000000031 15 6 -0.000000196 0.000000582 -0.000000220 16 6 0.000000086 0.000000129 -0.000000127 17 6 -0.000000177 -0.000000109 -0.000000101 18 6 -0.000000149 -0.000000292 -0.000000225 19 6 -0.000000339 -0.000001436 -0.000000708 20 6 -0.000000202 -0.000000568 -0.000000282 21 6 -0.000000181 -0.000000748 -0.000000340 22 6 -0.000000145 -0.000001082 -0.000000536 23 6 -0.000000412 -0.000001086 -0.000000651 24 6 -0.000000373 -0.000000921 -0.000000574 25 6 -0.000000226 -0.000000683 -0.000000490 26 6 0.000000044 0.000000555 0.000000126 27 6 -0.000000085 0.000000562 0.000000172 28 6 0.000000068 0.000000630 0.000000387 29 6 0.000000154 0.000001007 0.000000226 30 6 0.000000157 0.000001022 0.000000450 31 6 0.000000229 0.000000660 0.000000643 32 1 0.000000468 -0.000000616 0.000000498 33 1 0.000000522 0.000000273 0.000000711 34 1 -0.000000062 -0.000000052 -0.000000099 35 1 0.000000014 0.000000595 0.000000119 36 1 -0.000000085 -0.000000203 -0.000000139 37 1 -0.000000128 -0.000000673 -0.000000282 38 1 -0.000000215 -0.000001198 -0.000000512 39 1 -0.000000443 -0.000000981 -0.000000711 40 1 -0.000000345 -0.000000459 -0.000000517 41 1 -0.000000077 0.000000353 -0.000000075 42 1 0.000000158 0.000001150 0.000000362 43 1 0.000000254 0.000001203 0.000000566 44 1 0.000000344 0.000000330 0.000000422 45 1 0.000000240 -0.000000047 0.000000313 46 1 -0.000000372 0.000000451 -0.000000354 47 1 -0.000000349 0.000000698 -0.000000282 48 1 -0.000000233 0.000000793 -0.000000125 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001634 RMS 0.000000499 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 0.000000056 Search for a local minimum. Step number 174 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 174 DE= -9.55D-12 DEPred=-8.68D-12 R= 1.10D+00 Trust test= 1.10D+00 RLast= 5.86D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 -1 -1 0 0 -1 0 0 -1 -1 -1 -1 0 0 -1 0 ITU= -1 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 ITU= -1 0 -1 -1 0 -1 -1 -1 -1 0 -1 0 0 -1 0 -1 -1 -1 0 -1 ITU= 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 0 -1 -1 0 -1 -1 Eigenvalues --- 0.00222 0.00286 0.00302 0.00402 0.00504 Eigenvalues --- 0.00813 0.00948 0.01268 0.01473 0.01637 Eigenvalues --- 0.01795 0.01929 0.02049 0.02068 0.02079 Eigenvalues --- 0.02129 0.02143 0.02154 0.02175 0.02186 Eigenvalues --- 0.02195 0.02202 0.02213 0.02229 0.02234 Eigenvalues --- 0.02255 0.02268 0.02290 0.02305 0.02413 Eigenvalues --- 0.02476 0.02502 0.03123 0.04586 0.04694 Eigenvalues --- 0.04884 0.05088 0.05497 0.05563 0.05582 Eigenvalues --- 0.05801 0.06104 0.06284 0.06627 0.07318 Eigenvalues --- 0.07400 0.08459 0.08638 0.09900 0.12600 Eigenvalues --- 0.15078 0.15507 0.15784 0.15944 0.15959 Eigenvalues --- 0.15994 0.16001 0.16002 0.16011 0.16021 Eigenvalues --- 0.16026 0.16121 0.16191 0.16967 0.18637 Eigenvalues --- 0.19119 0.19349 0.20690 0.21998 0.22062 Eigenvalues --- 0.22355 0.22818 0.23015 0.23409 0.23760 Eigenvalues --- 0.23982 0.24477 0.24678 0.24852 0.24981 Eigenvalues --- 0.25087 0.25173 0.25808 0.26404 0.26583 Eigenvalues --- 0.27226 0.28521 0.29405 0.30088 0.31096 Eigenvalues --- 0.32188 0.33623 0.34445 0.34502 0.34532 Eigenvalues --- 0.34671 0.34741 0.34816 0.34997 0.35354 Eigenvalues --- 0.35415 0.35439 0.35466 0.35496 0.35577 Eigenvalues --- 0.35686 0.35982 0.36126 0.36543 0.37110 Eigenvalues --- 0.39627 0.40892 0.41299 0.42137 0.42340 Eigenvalues --- 0.42872 0.44216 0.45320 0.45568 0.46570 Eigenvalues --- 0.46785 0.46879 0.47225 0.47366 0.47549 Eigenvalues --- 0.47935 0.48504 0.49181 0.51298 0.51475 Eigenvalues --- 0.52637 0.53756 0.54057 0.56218 0.59269 Eigenvalues --- 0.65091 0.67583 1.26679 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 174 173 172 171 170 169 168 167 166 165 RFO step: Lambda=-3.98754118D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.21648121D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002035 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28399 0.00000 0.00000 0.00000 0.00000 3.28399 R2 3.24078 0.00000 0.00000 0.00000 0.00000 3.24078 R3 2.56040 -0.00000 0.00000 -0.00000 -0.00000 2.56039 R4 2.54003 0.00000 0.00000 0.00000 0.00000 2.54003 R5 2.65202 0.00000 0.00000 0.00000 0.00000 2.65202 R6 1.84701 0.00000 0.00000 0.00000 0.00000 1.84701 R7 2.55187 0.00000 0.00000 0.00000 0.00000 2.55187 R8 2.54375 -0.00000 0.00000 -0.00000 -0.00000 2.54375 R9 2.73198 0.00000 0.00000 0.00000 0.00000 2.73198 R10 2.49770 0.00000 0.00000 -0.00000 -0.00000 2.49770 R11 2.56659 -0.00000 0.00000 -0.00000 -0.00000 2.56659 R12 2.49785 0.00000 0.00000 0.00000 0.00000 2.49785 R13 2.46561 -0.00000 0.00000 -0.00000 -0.00000 2.46561 R14 2.60519 0.00000 0.00000 -0.00000 -0.00000 2.60519 R15 2.19787 -0.00000 0.00000 -0.00000 -0.00000 2.19787 R16 2.04441 -0.00000 0.00000 -0.00000 -0.00000 2.04441 R17 2.04293 0.00000 0.00000 0.00000 0.00000 2.04293 R18 2.93706 -0.00000 0.00000 -0.00000 -0.00000 2.93706 R19 2.06209 0.00000 0.00000 0.00000 0.00000 2.06209 R20 2.06233 0.00000 0.00000 0.00000 0.00000 2.06233 R21 2.95973 -0.00000 0.00000 -0.00000 -0.00000 2.95973 R22 2.88182 -0.00000 0.00000 -0.00000 -0.00000 2.88182 R23 2.89967 -0.00000 0.00000 -0.00000 -0.00000 2.89967 R24 2.84265 -0.00000 0.00000 -0.00000 -0.00000 2.84265 R25 2.06638 0.00000 0.00000 0.00000 0.00000 2.06638 R26 2.06435 -0.00000 0.00000 -0.00000 -0.00000 2.06435 R27 2.06555 0.00000 0.00000 0.00000 0.00000 2.06555 R28 2.06492 -0.00000 0.00000 -0.00000 -0.00000 2.06492 R29 2.59246 0.00000 0.00000 -0.00000 -0.00000 2.59246 R30 2.04197 0.00000 0.00000 0.00000 0.00000 2.04197 R31 2.77702 0.00000 0.00000 0.00000 0.00000 2.77702 R32 2.70086 0.00000 0.00000 0.00000 0.00000 2.70086 R33 2.65142 0.00000 0.00000 -0.00000 -0.00000 2.65142 R34 2.65026 0.00000 0.00000 0.00000 0.00000 2.65026 R35 2.61765 0.00000 0.00000 0.00000 0.00000 2.61765 R36 2.05050 0.00000 0.00000 0.00000 0.00000 2.05050 R37 2.65080 -0.00000 0.00000 -0.00000 -0.00000 2.65080 R38 2.04971 -0.00000 0.00000 -0.00000 -0.00000 2.04971 R39 2.64891 -0.00000 0.00000 0.00000 0.00000 2.64891 R40 2.61958 -0.00000 0.00000 -0.00000 -0.00000 2.61958 R41 2.04993 -0.00000 0.00000 -0.00000 -0.00000 2.04993 R42 2.04882 0.00000 0.00000 0.00000 0.00000 2.04882 R43 2.63789 -0.00000 0.00000 -0.00000 -0.00000 2.63789 R44 2.63943 -0.00000 0.00000 -0.00000 -0.00000 2.63943 R45 2.62049 -0.00000 0.00000 -0.00000 -0.00000 2.62049 R46 2.04610 -0.00000 0.00000 -0.00000 -0.00000 2.04610 R47 2.61997 0.00000 0.00000 0.00000 0.00000 2.61997 R48 2.62934 0.00000 0.00000 0.00000 0.00000 2.62934 R49 2.04877 0.00000 0.00000 0.00000 0.00000 2.04877 R50 2.61846 0.00000 0.00000 0.00000 0.00000 2.61846 R51 2.04931 0.00000 0.00000 0.00000 0.00000 2.04931 A1 1.56409 0.00000 0.00000 0.00000 0.00000 1.56409 A2 1.85758 0.00000 0.00000 0.00000 0.00000 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D121 3.13882 -0.00000 0.00000 -0.00000 -0.00000 3.13882 D122 -0.00061 -0.00000 0.00000 -0.00000 -0.00000 -0.00061 D123 -0.00349 -0.00000 0.00000 -0.00000 -0.00000 -0.00349 D124 3.14026 -0.00000 0.00000 -0.00000 -0.00000 3.14026 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 0.000020 0.000004 NO Predicted change in Energy=-9.158569D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965003 7.977806 6.696177 2 9 0 -2.000555 10.814031 2.790448 3 9 0 2.384591 9.355879 -0.047435 4 8 0 1.084289 8.430110 4.473324 5 7 0 1.112232 11.209733 5.093615 6 7 0 2.117107 10.937279 5.953589 7 7 0 2.694596 12.634677 4.573026 8 7 0 -0.488042 7.380429 6.491698 9 7 0 3.764719 4.202460 11.976113 10 6 0 3.038850 11.816504 5.601005 11 6 0 1.474416 12.219249 4.280180 12 6 0 -0.110569 10.438701 5.111381 13 6 0 -0.053997 9.196426 4.179092 14 6 0 -1.351649 8.342115 4.377330 15 6 0 -1.365901 7.116376 3.454368 16 6 0 -1.473549 7.894170 5.808170 17 6 0 -2.183208 7.277922 8.052646 18 6 0 -0.863213 7.031636 7.771602 19 6 0 2.980865 4.684899 11.265098 20 6 0 0.124512 6.436284 8.682369 21 6 0 -0.109836 6.366576 10.063975 22 6 0 0.820466 5.791113 10.913781 23 6 0 2.016711 5.277018 10.391876 24 6 0 2.266421 5.348575 9.014410 25 6 0 1.326440 5.923422 8.173221 26 6 0 0.067775 9.647529 2.727444 27 6 0 1.184457 9.289984 1.969983 28 6 0 1.297011 9.716450 0.655297 29 6 0 0.330563 10.498859 0.042112 30 6 0 -0.788113 10.862853 0.785097 31 6 0 -0.898400 10.436318 2.098821 32 1 0 3.991810 11.872396 6.110079 33 1 0 0.826378 12.616676 3.511539 34 1 0 0.907648 7.989448 5.327673 35 1 0 -2.211410 8.975226 4.141365 36 1 0 -2.733401 7.070025 8.959113 37 1 0 -1.019823 6.780980 10.485380 38 1 0 0.631577 5.744536 11.980854 39 1 0 3.191754 4.951498 8.610885 40 1 0 1.515252 5.972335 7.106718 41 1 0 1.959309 8.679504 2.416374 42 1 0 0.452549 10.813419 -0.988218 43 1 0 -1.576572 11.472908 0.358253 44 1 0 -0.940311 11.089424 4.830615 45 1 0 -0.256500 10.114576 6.143205 46 1 0 -0.483920 6.497374 3.634078 47 1 0 -2.259247 6.513439 3.636408 48 1 0 -1.368439 7.423867 2.405819 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.922301 0.000000 3 F 8.717427 5.423033 0.000000 4 O 4.641381 4.246341 4.794277 0.000000 5 N 5.444024 3.892377 5.611245 2.848131 0.000000 6 N 5.927711 5.193823 6.211656 3.089304 1.350393 7 N 7.630548 5.341982 5.674088 4.503489 2.192111 8 N 2.556170 5.270349 7.410444 2.765482 4.379393 9 N 9.349873 12.701484 13.154017 9.019400 10.173806 10 C 7.209802 5.856602 6.195773 4.069354 2.082660 11 C 6.598130 4.033530 5.268354 3.814064 1.346097 12 C 4.088443 3.016563 5.831956 2.422652 1.445700 13 C 4.036670 2.886879 4.882178 1.403391 2.499969 14 C 2.848277 3.008263 5.879264 2.439416 3.847987 15 C 3.715981 3.810017 5.598587 2.961013 5.058048 16 C 1.737811 4.232018 7.163096 2.934549 4.264951 17 C 1.714949 6.342568 9.528589 4.981528 5.922409 18 C 2.543481 6.357040 8.779958 4.077638 5.341394 19 C 8.189726 11.584494 12.253448 7.984473 9.173465 20 C 3.983259 7.641683 9.478474 4.755268 6.053145 21 C 4.700011 8.732633 10.835068 6.077786 7.046567 22 C 6.074502 9.958735 11.631951 6.965156 7.957443 23 C 6.765347 10.226370 11.213904 6.770573 8.005421 24 C 6.297210 9.317510 9.909060 5.613800 7.145485 25 C 4.981830 7.997574 8.971099 4.475640 6.121678 26 C 5.266551 2.375434 3.626658 2.358709 3.021611 27 C 6.424698 3.624939 2.348326 2.648799 3.667115 28 C 7.594727 4.078909 1.344125 4.034507 4.686438 29 C 7.841750 3.617567 2.352329 4.948076 5.160817 30 C 6.928435 2.343892 3.609727 4.798661 4.721755 31 C 5.608102 1.354903 4.068389 3.687029 3.689119 32 H 7.994284 6.931704 6.843317 4.793953 3.124786 33 H 6.784954 3.429439 5.072190 4.303357 2.136391 34 H 4.107355 4.782618 5.739362 0.977393 3.235255 35 H 2.844260 2.291427 6.230101 3.356930 4.116600 36 H 2.449200 7.253073 10.608339 6.045402 6.846032 37 H 4.424271 8.742958 11.364872 6.579646 7.295933 38 H 6.771314 10.820881 12.680480 7.986254 8.805309 39 H 7.122521 9.757400 9.747645 5.801859 7.474029 40 H 4.925764 7.377880 7.961534 3.627830 5.625420 41 H 6.561855 4.514052 2.590116 2.249200 3.779844 42 H 8.875262 4.505112 2.596590 5.992303 6.130329 43 H 7.369719 2.555279 4.509679 5.768242 5.451842 44 H 4.154740 2.315651 6.152684 3.361341 2.072819 45 H 3.493930 3.843429 6.773109 2.724637 2.043144 46 H 4.209977 4.652464 5.472927 2.626609 5.185005 47 H 3.464773 4.390633 6.573841 3.943765 5.962004 48 H 4.611186 3.469975 4.882249 3.361989 5.264101 6 7 8 9 10 6 N 0.000000 7 N 2.262875 0.000000 8 N 4.441571 6.435651 0.000000 9 N 9.183856 11.271785 7.633104 0.000000 10 C 1.321727 1.358182 5.736817 9.957035 0.000000 11 C 2.203814 1.321808 5.670647 11.346443 2.086681 12 C 2.433195 3.602928 3.376505 10.051522 3.472307 13 C 3.300470 4.419447 2.972270 10.015779 4.295619 14 C 4.609961 5.902243 2.478146 10.052635 5.731077 15 C 5.742539 6.941950 3.172655 10.365053 6.789778 16 C 4.708978 6.432061 1.304747 8.894475 5.982421 17 C 6.024089 8.037136 2.306655 7.760792 7.340243 18 C 5.238466 7.367696 1.378609 6.862937 6.544658 19 C 8.249271 10.395419 6.487260 1.163064 9.107420 20 C 5.628111 7.868424 2.462858 5.393499 6.850908 21 C 6.538033 8.792295 3.732573 4.832375 7.715831 22 C 7.264145 9.515876 4.877800 3.510128 8.333796 23 C 7.193541 9.404982 5.090139 2.592299 8.170807 24 C 6.373738 8.543799 4.252008 3.511433 7.354052 25 C 5.539917 7.737841 2.871016 4.834140 6.654100 26 C 4.033761 4.385135 4.429253 11.351390 4.667879 27 C 4.410503 4.499257 5.185515 11.517955 4.796498 28 C 5.498626 5.081131 6.535058 12.831778 5.648386 29 C 6.191083 5.538912 7.210539 13.923305 6.322365 30 C 5.929516 5.442153 6.691982 13.795940 6.224795 31 C 4.919703 4.885088 5.366956 12.576428 5.447214 32 H 2.100819 2.150900 6.355507 9.658666 1.081856 33 H 3.232641 2.148794 6.166631 12.291537 3.146614 34 H 3.247195 5.033967 1.916719 8.167367 4.388974 35 H 5.086243 6.135698 3.322265 10.948821 6.145619 36 H 6.893204 8.925595 3.350540 7.716916 8.192975 37 H 6.903063 9.111455 4.073282 5.635858 8.104718 38 H 8.093164 10.325018 5.836139 3.492077 9.130510 39 H 6.636691 8.693832 4.891989 3.494868 7.497404 40 H 5.132505 7.224766 2.524711 5.648324 6.224374 41 H 4.199327 4.564558 4.928021 10.709437 4.598701 42 H 7.139662 6.266672 8.283675 14.924782 7.149335 43 H 6.725917 6.112029 7.453351 14.709299 6.993328 44 H 3.260679 3.958119 4.089057 10.982974 4.117751 45 H 2.519287 4.186327 2.765975 9.227466 3.748316 46 H 5.644310 6.975031 2.990952 9.638833 6.676215 47 H 6.640193 7.930155 3.470090 10.544168 7.749321 48 H 6.089316 6.953961 4.179880 11.327722 6.994903 11 12 13 14 15 11 C 0.000000 12 C 2.524565 0.000000 13 C 3.388764 1.554223 0.000000 14 C 4.798776 2.544559 1.566221 0.000000 15 C 5.898193 3.919106 2.563772 1.534438 0.000000 16 C 5.452666 2.969489 2.522874 1.504266 2.481318 17 C 7.212936 4.789300 4.818571 3.915603 4.673142 18 C 6.675767 4.387634 4.271683 3.671104 4.347228 19 C 10.383877 8.973930 8.931727 8.921169 9.263583 20 C 7.392171 5.369037 5.284861 4.934025 5.478673 21 C 8.379495 6.411738 6.530162 6.146770 6.769550 22 C 9.260305 7.492312 7.597162 7.345127 7.885390 23 C 9.265068 7.684524 7.632056 7.544232 7.934376 24 C 8.381310 6.840548 6.600802 6.599562 6.872624 25 C 7.403722 5.641595 5.345206 5.237463 5.562321 26 C 3.317133 2.518117 1.524993 2.537911 2.998430 27 C 3.741882 3.586785 2.534302 3.622929 3.665010 28 C 4.408543 4.728596 3.809564 4.770506 4.656853 29 C 4.714802 5.088782 4.354173 5.125963 5.095357 30 C 4.378865 4.399512 3.851637 4.424459 4.636263 31 C 3.683399 3.113872 2.564737 3.127734 3.616362 32 H 3.131471 4.458968 5.220927 6.634595 7.640523 33 H 1.081069 2.860235 3.594273 4.874963 5.921372 34 H 4.394279 2.661276 1.923746 2.476278 3.072549 35 H 4.912053 2.737922 2.169051 1.093480 2.154570 36 H 8.130969 5.747370 5.877873 4.951786 5.672250 37 H 8.619775 6.563957 6.821764 6.313123 7.047510 38 H 10.096171 8.353180 8.558799 8.276121 8.864132 39 H 8.632755 7.298031 6.942269 7.075435 7.214471 40 H 6.856743 5.154909 4.629071 4.613517 4.790568 41 H 4.029726 3.826517 2.725396 3.862852 3.818091 42 H 5.547665 6.136988 5.438046 6.176696 6.058998 43 H 5.024646 5.080451 4.701002 5.099553 5.348801 44 H 2.722204 1.091212 2.189401 2.814671 4.226144 45 H 3.300998 1.091336 2.177555 2.731169 4.177298 46 H 6.082136 4.225621 2.786890 2.169896 1.092406 47 H 6.849157 4.711692 3.515118 2.171809 1.093040 48 H 5.881390 4.241642 2.830940 2.174930 1.092708 16 17 18 19 20 16 C 0.000000 17 C 2.433321 0.000000 18 C 2.229695 1.371871 0.000000 19 C 7.740755 6.611449 5.699879 0.000000 20 C 3.597256 2.535839 1.469538 4.230436 0.000000 21 C 4.722831 3.029004 2.502969 3.717952 1.403073 22 C 5.979349 4.406671 3.774514 2.452439 2.424829 23 C 6.327855 5.207200 4.270653 1.429236 2.801201 24 C 5.545034 4.944347 3.764555 2.452854 2.425106 25 C 4.161400 3.763886 2.486768 3.718974 1.402459 26 C 3.865336 6.248179 5.757878 10.295889 6.765829 27 C 4.872882 7.237981 6.553768 10.527728 7.370429 28 C 6.127708 8.531068 7.906743 11.862535 8.750322 29 C 6.579259 8.992338 8.555218 12.914397 9.549922 30 C 5.874876 8.222852 7.968383 12.735884 9.099138 31 C 4.533495 6.861066 6.616157 11.495571 7.771082 32 H 6.766651 7.938111 7.054421 8.902603 7.150103 33 H 5.732909 7.627684 7.224647 11.299229 8.088717 34 H 2.431061 4.181524 3.166408 7.104314 3.778837 35 H 2.119283 4.263773 4.332874 9.803785 5.702936 36 H 3.492117 1.080562 2.215685 6.607513 2.940388 37 H 4.829218 2.742008 2.729825 4.583341 2.163138 38 H 6.866914 5.070020 4.648529 2.674750 3.408171 39 H 6.187049 5.883375 4.634019 2.675892 3.408471 40 H 3.783201 4.034594 2.687245 4.593216 2.152228 41 H 4.889330 7.133894 6.273800 9.762190 6.903710 42 H 7.643478 10.059035 9.631591 13.931794 10.620130 43 H 6.520704 8.784624 8.671305 13.631088 9.876851 44 H 3.383726 5.143329 5.012084 9.889193 6.133643 45 H 2.554145 3.924892 3.538968 8.136074 4.485795 46 H 2.767143 4.797977 4.189082 8.574513 5.085191 47 H 2.690779 4.482564 4.395142 9.433941 5.581217 48 H 3.436310 5.707172 5.403770 10.242324 6.526814 21 22 23 24 25 21 C 0.000000 22 C 1.385203 0.000000 23 C 2.411816 1.402740 0.000000 24 C 2.790074 2.427806 1.401745 0.000000 25 C 2.415414 2.790016 2.411793 1.386223 0.000000 26 C 8.038712 9.080452 9.035665 7.927231 6.716375 27 C 8.702541 9.610729 9.366154 8.144280 7.059324 28 C 10.085836 10.994174 10.725087 9.481184 8.420635 29 C 10.849306 11.857321 11.714449 10.524975 9.383033 30 C 10.333158 11.441168 11.461187 10.366245 9.135299 31 C 8.979327 10.111179 10.192693 9.150223 7.887615 32 H 7.922805 8.373468 8.107639 7.346587 6.837473 33 H 9.103553 10.068840 10.130475 9.229334 8.171963 34 H 5.108967 6.003739 5.850935 4.734184 3.541326 35 H 6.804336 8.074433 8.403728 7.546531 6.171365 36 H 2.932347 4.252801 5.275533 5.288163 4.291228 37 H 1.085076 2.133079 3.389864 3.874911 3.403885 38 H 2.147336 1.084662 2.159171 3.410175 3.874649 39 H 3.874843 3.410468 2.158383 1.084778 2.148391 40 H 3.397309 3.874184 3.395171 2.143039 1.084191 41 H 8.253290 9.046861 8.671150 7.397532 6.413875 42 H 11.926511 12.923486 12.751662 11.541542 10.421502 43 H 11.064673 12.224883 12.327787 11.278524 10.014889 44 H 7.098101 8.256957 8.570628 7.793883 6.557343 45 H 5.425998 6.527678 6.827932 6.109313 4.918580 46 H 6.442098 7.429287 7.308232 6.150779 4.920431 47 H 6.779024 7.935146 8.090050 7.124710 5.812740 48 H 7.832579 8.935469 8.935620 7.822564 6.540384 26 27 28 29 30 26 C 0.000000 27 C 1.395910 0.000000 28 C 2.410304 1.386701 0.000000 29 C 2.829280 2.430473 1.386428 0.000000 30 C 2.445868 2.787276 2.383030 1.391386 0.000000 31 C 1.396727 2.380961 2.724299 2.396730 1.385629 32 H 5.638289 5.629430 6.454819 7.218833 7.226498 33 H 3.163244 3.683950 4.097673 4.094862 3.621596 34 H 3.196219 3.611385 4.996523 5.879398 5.636228 35 H 2.765112 4.043004 5.001110 5.058355 4.105295 36 H 7.302315 8.314191 9.602142 10.032830 9.218689 37 H 8.341795 9.146909 10.517378 11.167274 10.526674 38 H 10.058669 10.634539 12.020280 12.854094 12.391839 39 H 8.150266 8.182499 9.464999 10.601108 10.584254 40 H 5.897482 6.123910 7.462363 8.473580 8.317786 41 H 2.147496 1.082750 2.148322 3.405875 3.869937 42 H 3.913246 3.406977 2.148860 1.084163 2.164793 43 H 3.413056 3.871190 3.380956 2.164690 1.084449 44 H 2.742011 3.991972 4.931932 4.989353 4.054715 45 H 3.462761 4.491336 5.717433 6.141307 5.436162 46 H 3.324128 3.653952 4.733635 5.438518 5.221746 47 H 4.007963 4.727078 5.638552 5.958997 5.404776 48 H 2.666614 3.192120 3.927453 4.234300 3.845796 31 32 33 34 35 31 C 0.000000 32 H 6.485882 0.000000 33 H 3.118428 4.162490 0.000000 34 H 4.435591 5.020109 4.971538 0.000000 35 H 2.833861 7.123858 4.783826 3.479599 0.000000 36 H 7.858928 8.741179 8.550639 5.223977 5.207011 37 H 9.149350 8.377484 9.278915 5.637152 6.817707 38 H 11.045732 9.127312 10.908416 7.027137 8.943015 39 H 9.445612 7.402226 9.505435 5.022525 8.084626 40 H 7.129649 6.475905 7.585983 2.757341 5.630159 41 H 3.369531 5.288580 4.240783 3.171408 4.523046 42 H 3.390734 8.002101 4.862025 6.933427 6.065331 43 H 2.136356 8.015608 4.126207 6.557514 4.577485 44 H 2.809093 5.155181 2.682098 3.643059 2.561364 45 H 4.107627 4.597734 3.789301 2.556659 3.021118 46 H 4.247833 7.419811 6.259213 2.651605 3.062893 47 H 4.427759 8.597277 6.840042 3.881779 2.513497 48 H 3.064318 7.889437 5.745007 3.746690 2.475770 36 37 38 39 40 36 H 0.000000 37 H 2.312875 0.000000 38 H 4.712846 2.457189 0.000000 39 H 6.302133 4.959649 4.305822 0.000000 40 H 4.763124 4.300683 4.958828 2.472910 0.000000 41 H 8.210931 8.808432 10.092382 7.334093 5.433717 42 H 11.095614 12.250383 13.925604 11.576188 9.491755 43 H 9.731311 11.175100 13.144391 11.548665 9.238911 44 H 6.034504 7.109528 9.064468 8.308944 6.115149 45 H 4.830493 5.527206 7.346024 6.681113 4.607128 46 H 5.808966 6.878078 8.454571 6.377219 4.041236 47 H 5.372690 6.965355 8.864415 7.543109 5.155841 48 H 6.703281 8.112591 9.924792 8.087695 5.702725 41 42 43 44 45 41 H 0.000000 42 H 4.291289 0.000000 43 H 4.953930 2.522943 0.000000 44 H 4.477061 5.989579 4.533642 0.000000 45 H 4.567112 7.200578 6.087145 1.772236 0.000000 46 H 3.494833 6.393030 6.056472 4.767275 4.408127 47 H 4.896583 6.872468 5.984035 4.909721 4.823196 48 H 3.556774 5.130745 4.542090 4.415794 4.737550 46 47 48 46 H 0.000000 47 H 1.775401 0.000000 48 H 1.774650 1.771091 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2295883 0.0722156 0.0655256 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2349634087 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-53453.chk" B after Tr= 0.000012 0.000007 -0.000010 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40649283. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 741. Iteration 1 A*A^-1 deviation from orthogonality is 1.98D-15 for 2849 2420. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 741. Iteration 1 A^-1*A deviation from orthogonality is 3.11D-15 for 3642 725. Error on total polarization charges = 0.00935 SCF Done: E(RAPF) = -1794.20712089 A.U. after 4 cycles NFock= 4 Conv=0.28D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000007 0.000000205 0.000000057 2 9 0.000000136 0.000000873 0.000000434 3 9 -0.000000085 0.000000704 0.000000151 4 8 -0.000000069 0.000000161 -0.000000106 5 7 0.000000469 -0.000000150 0.000000489 6 7 0.000000250 -0.000000329 0.000000473 7 7 0.000000535 -0.000000201 0.000000639 8 7 0.000000007 -0.000000148 -0.000000192 9 7 -0.000000408 -0.000001663 -0.000000835 10 6 0.000000457 -0.000000413 0.000000447 11 6 0.000000460 0.000000137 0.000000624 12 6 0.000000364 0.000000250 0.000000357 13 6 0.000000080 0.000000151 0.000000258 14 6 -0.000000071 0.000000352 0.000000018 15 6 -0.000000310 0.000000625 -0.000000192 16 6 -0.000000258 0.000000267 -0.000000033 17 6 -0.000000100 -0.000000090 -0.000000212 18 6 -0.000000183 -0.000000206 -0.000000187 19 6 -0.000000426 -0.000001407 -0.000000786 20 6 -0.000000209 -0.000000533 -0.000000443 21 6 -0.000000206 -0.000000770 -0.000000374 22 6 -0.000000338 -0.000001011 -0.000000477 23 6 -0.000000249 -0.000001162 -0.000000594 24 6 -0.000000342 -0.000000902 -0.000000653 25 6 -0.000000341 -0.000000581 -0.000000517 26 6 0.000000140 0.000000508 0.000000276 27 6 0.000000078 0.000000460 0.000000089 28 6 0.000000038 0.000000801 0.000000009 29 6 0.000000126 0.000000942 0.000000460 30 6 0.000000235 0.000000979 0.000000464 31 6 0.000000191 0.000000858 0.000000127 32 1 0.000000506 -0.000000659 0.000000511 33 1 0.000000538 0.000000277 0.000000734 34 1 -0.000000086 -0.000000065 -0.000000124 35 1 0.000000054 0.000000584 0.000000182 36 1 -0.000000135 -0.000000181 -0.000000219 37 1 -0.000000099 -0.000000732 -0.000000274 38 1 -0.000000233 -0.000001210 -0.000000495 39 1 -0.000000407 -0.000000967 -0.000000725 40 1 -0.000000300 -0.000000469 -0.000000470 41 1 -0.000000036 0.000000279 0.000000040 42 1 0.000000155 0.000001127 0.000000444 43 1 0.000000311 0.000001169 0.000000584 44 1 0.000000354 0.000000260 0.000000564 45 1 0.000000249 -0.000000024 0.000000290 46 1 -0.000000300 0.000000433 -0.000000332 47 1 -0.000000313 0.000000691 -0.000000305 48 1 -0.000000238 0.000000778 -0.000000174 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001663 RMS 0.000000499 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 0.000000050 Search for a local minimum. Step number 175 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 175 DE= -3.00D-11 DEPred=-9.16D-12 R= 3.28D+00 Trust test= 3.28D+00 RLast= 6.04D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 -1 0 -1 -1 0 0 -1 0 0 -1 -1 -1 -1 0 0 -1 ITU= 0 -1 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 ITU= -1 -1 0 -1 -1 0 -1 -1 -1 -1 0 -1 0 0 -1 0 -1 -1 -1 0 ITU= -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 ITU= -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 0 -1 -1 0 -1 Eigenvalues --- 0.00222 0.00286 0.00302 0.00402 0.00504 Eigenvalues --- 0.00813 0.00948 0.01268 0.01473 0.01637 Eigenvalues --- 0.01795 0.01929 0.02049 0.02068 0.02079 Eigenvalues --- 0.02129 0.02143 0.02154 0.02175 0.02186 Eigenvalues --- 0.02195 0.02202 0.02213 0.02229 0.02234 Eigenvalues --- 0.02255 0.02268 0.02290 0.02305 0.02413 Eigenvalues --- 0.02476 0.02502 0.03123 0.04586 0.04694 Eigenvalues --- 0.04884 0.05088 0.05497 0.05563 0.05582 Eigenvalues --- 0.05801 0.06104 0.06284 0.06627 0.07318 Eigenvalues --- 0.07400 0.08459 0.08638 0.09900 0.12600 Eigenvalues --- 0.15078 0.15507 0.15784 0.15944 0.15959 Eigenvalues --- 0.15994 0.16001 0.16002 0.16011 0.16021 Eigenvalues --- 0.16026 0.16121 0.16191 0.16967 0.18637 Eigenvalues --- 0.19119 0.19349 0.20690 0.21998 0.22062 Eigenvalues --- 0.22355 0.22818 0.23015 0.23409 0.23760 Eigenvalues --- 0.23982 0.24477 0.24678 0.24852 0.24981 Eigenvalues --- 0.25087 0.25173 0.25808 0.26404 0.26583 Eigenvalues --- 0.27226 0.28521 0.29405 0.30088 0.31096 Eigenvalues --- 0.32188 0.33623 0.34445 0.34502 0.34532 Eigenvalues --- 0.34671 0.34741 0.34816 0.34997 0.35354 Eigenvalues --- 0.35415 0.35439 0.35466 0.35496 0.35577 Eigenvalues --- 0.35686 0.35982 0.36126 0.36543 0.37110 Eigenvalues --- 0.39627 0.40892 0.41299 0.42137 0.42340 Eigenvalues --- 0.42872 0.44216 0.45320 0.45568 0.46570 Eigenvalues --- 0.46785 0.46879 0.47225 0.47366 0.47549 Eigenvalues --- 0.47935 0.48504 0.49181 0.51298 0.51475 Eigenvalues --- 0.52637 0.53756 0.54057 0.56218 0.59269 Eigenvalues --- 0.65091 0.67583 1.26679 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 175 174 173 172 171 170 169 168 167 166 RFO step: Lambda=-2.69669063D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.21648124D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001264 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28399 -0.00000 0.00000 -0.00000 -0.00000 3.28399 R2 3.24078 -0.00000 0.00000 -0.00000 -0.00000 3.24078 R3 2.56039 0.00000 0.00000 0.00000 0.00000 2.56040 R4 2.54003 -0.00000 0.00000 -0.00000 -0.00000 2.54003 R5 2.65202 -0.00000 0.00000 -0.00000 -0.00000 2.65202 R6 1.84701 -0.00000 0.00000 0.00000 0.00000 1.84701 R7 2.55187 -0.00000 0.00000 -0.00000 -0.00000 2.55187 R8 2.54375 0.00000 0.00000 0.00000 0.00000 2.54375 R9 2.73198 -0.00000 0.00000 -0.00000 -0.00000 2.73198 R10 2.49770 0.00000 0.00000 0.00000 0.00000 2.49770 R11 2.56659 0.00000 0.00000 -0.00000 -0.00000 2.56659 R12 2.49785 -0.00000 0.00000 -0.00000 -0.00000 2.49785 R13 2.46561 0.00000 0.00000 0.00000 0.00000 2.46561 R14 2.60519 -0.00000 0.00000 0.00000 0.00000 2.60519 R15 2.19787 0.00000 0.00000 0.00000 0.00000 2.19787 R16 2.04441 0.00000 0.00000 0.00000 0.00000 2.04441 R17 2.04293 -0.00000 0.00000 -0.00000 -0.00000 2.04293 R18 2.93706 0.00000 0.00000 0.00000 0.00000 2.93706 R19 2.06209 -0.00000 0.00000 -0.00000 -0.00000 2.06209 R20 2.06233 -0.00000 0.00000 -0.00000 -0.00000 2.06233 R21 2.95973 0.00000 0.00000 0.00000 0.00000 2.95973 R22 2.88182 0.00000 0.00000 0.00000 0.00000 2.88182 R23 2.89967 0.00000 0.00000 0.00000 0.00000 2.89967 R24 2.84265 -0.00000 0.00000 0.00000 0.00000 2.84265 R25 2.06638 -0.00000 0.00000 -0.00000 -0.00000 2.06638 R26 2.06435 0.00000 0.00000 0.00000 0.00000 2.06435 R27 2.06555 -0.00000 0.00000 -0.00000 -0.00000 2.06555 R28 2.06492 0.00000 0.00000 0.00000 0.00000 2.06492 R29 2.59246 -0.00000 0.00000 0.00000 0.00000 2.59246 R30 2.04197 -0.00000 0.00000 -0.00000 -0.00000 2.04197 R31 2.77702 -0.00000 0.00000 -0.00000 -0.00000 2.77702 R32 2.70086 0.00000 0.00000 -0.00000 -0.00000 2.70086 R33 2.65142 0.00000 0.00000 0.00000 0.00000 2.65142 R34 2.65026 -0.00000 0.00000 -0.00000 -0.00000 2.65026 R35 2.61765 -0.00000 0.00000 -0.00000 -0.00000 2.61765 R36 2.05050 -0.00000 0.00000 -0.00000 -0.00000 2.05050 R37 2.65080 0.00000 0.00000 0.00000 0.00000 2.65080 R38 2.04971 0.00000 0.00000 0.00000 0.00000 2.04971 R39 2.64891 0.00000 0.00000 0.00000 0.00000 2.64891 R40 2.61958 0.00000 0.00000 0.00000 0.00000 2.61958 R41 2.04993 0.00000 0.00000 0.00000 0.00000 2.04993 R42 2.04882 -0.00000 0.00000 -0.00000 -0.00000 2.04882 R43 2.63789 0.00000 0.00000 0.00000 0.00000 2.63789 R44 2.63943 0.00000 0.00000 0.00000 0.00000 2.63943 R45 2.62049 0.00000 0.00000 0.00000 0.00000 2.62049 R46 2.04610 0.00000 0.00000 0.00000 0.00000 2.04610 R47 2.61997 -0.00000 0.00000 -0.00000 -0.00000 2.61997 R48 2.62934 -0.00000 0.00000 -0.00000 -0.00000 2.62934 R49 2.04877 -0.00000 0.00000 -0.00000 -0.00000 2.04877 R50 2.61846 -0.00000 0.00000 -0.00000 -0.00000 2.61846 R51 2.04931 -0.00000 0.00000 -0.00000 -0.00000 2.04931 A1 1.56409 -0.00000 0.00000 0.00000 0.00000 1.56409 A2 1.85758 -0.00000 0.00000 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0.00000 0.00000 0.01275 D103 0.00008 0.00000 0.00000 0.00000 0.00000 0.00008 D104 3.14111 0.00000 0.00000 0.00000 0.00000 3.14111 D105 -0.01083 -0.00000 0.00000 -0.00000 -0.00000 -0.01083 D106 3.12856 -0.00000 0.00000 -0.00000 -0.00000 3.12856 D107 -3.13885 -0.00000 0.00000 -0.00000 -0.00000 -3.13886 D108 0.00054 -0.00000 0.00000 -0.00000 -0.00000 0.00054 D109 3.14109 -0.00000 0.00000 0.00000 0.00000 3.14109 D110 -0.00063 -0.00000 0.00000 -0.00000 -0.00000 -0.00063 D111 0.00006 0.00000 0.00000 0.00000 0.00000 0.00006 D112 3.14153 -0.00000 0.00000 0.00000 0.00000 3.14153 D113 -3.14116 -0.00000 0.00000 -0.00000 -0.00000 -3.14116 D114 0.00016 -0.00000 0.00000 -0.00000 -0.00000 0.00016 D115 0.00055 -0.00000 0.00000 -0.00000 -0.00000 0.00055 D116 -3.14131 -0.00000 0.00000 -0.00000 -0.00000 -3.14131 D117 0.00006 0.00000 0.00000 0.00000 0.00000 0.00006 D118 -3.14080 0.00000 0.00000 0.00000 0.00000 -3.14080 D119 -3.14126 -0.00000 0.00000 0.00000 0.00000 -3.14126 D120 0.00106 0.00000 0.00000 0.00000 0.00000 0.00106 D121 3.13882 0.00000 0.00000 0.00000 0.00000 3.13882 D122 -0.00061 0.00000 0.00000 0.00000 0.00000 -0.00061 D123 -0.00349 0.00000 0.00000 0.00000 0.00000 -0.00349 D124 3.14026 0.00000 0.00000 0.00000 0.00000 3.14026 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 0.000013 0.000004 NO Predicted change in Energy=-4.324547D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965007 7.977803 6.696179 2 9 0 -2.000555 10.814037 2.790446 3 9 0 2.384591 9.355872 -0.047432 4 8 0 1.084285 8.430107 4.473323 5 7 0 1.112236 11.209730 5.093614 6 7 0 2.117113 10.937274 5.953586 7 7 0 2.694602 12.634668 4.573018 8 7 0 -0.488045 7.380431 6.491700 9 7 0 3.764726 4.202471 11.976112 10 6 0 3.038858 11.816495 5.600997 11 6 0 1.474421 12.219244 4.280177 12 6 0 -0.110567 10.438700 5.111384 13 6 0 -0.053999 9.196426 4.179094 14 6 0 -1.351654 8.342118 4.377333 15 6 0 -1.365909 7.116380 3.454369 16 6 0 -1.473553 7.894172 5.808172 17 6 0 -2.183212 7.277918 8.052647 18 6 0 -0.863216 7.031636 7.771603 19 6 0 2.980869 4.684908 11.265098 20 6 0 0.124510 6.436284 8.682369 21 6 0 -0.109846 6.366556 10.063973 22 6 0 0.820457 5.791096 10.913778 23 6 0 2.016713 5.277023 10.391876 24 6 0 2.266432 5.348600 9.014412 25 6 0 1.326449 5.923445 8.173223 26 6 0 0.067773 9.647530 2.727445 27 6 0 1.184455 9.289981 1.969985 28 6 0 1.297012 9.716446 0.655299 29 6 0 0.330566 10.498858 0.042114 30 6 0 -0.788110 10.862855 0.785097 31 6 0 -0.898399 10.436320 2.098821 32 1 0 3.991819 11.872384 6.110068 33 1 0 0.826381 12.616672 3.511537 34 1 0 0.907645 7.989445 5.327673 35 1 0 -2.211413 8.975231 4.141369 36 1 0 -2.733405 7.070019 8.959112 37 1 0 -1.019842 6.780941 10.485377 38 1 0 0.631561 5.744503 11.980849 39 1 0 3.191773 4.951541 8.610889 40 1 0 1.515269 5.972372 7.106723 41 1 0 1.959305 8.679498 2.416377 42 1 0 0.452554 10.813418 -0.988216 43 1 0 -1.576567 11.472912 0.358252 44 1 0 -0.940309 11.089425 4.830621 45 1 0 -0.256494 10.114575 6.143208 46 1 0 -0.483928 6.497377 3.634077 47 1 0 -2.259255 6.513443 3.636411 48 1 0 -1.368449 7.423870 2.405821 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.922310 0.000000 3 F 8.717428 5.423033 0.000000 4 O 4.641382 4.246343 4.794274 0.000000 5 N 5.444031 3.892380 5.611241 2.848130 0.000000 6 N 5.927719 5.193826 6.211649 3.089304 1.350393 7 N 7.630555 5.341981 5.674078 4.503487 2.192111 8 N 2.556170 5.270352 7.410441 2.765481 4.379392 9 N 9.349873 12.701485 13.154007 9.019396 10.173797 10 C 7.209811 5.856603 6.195763 4.069352 2.082660 11 C 6.598136 4.033530 5.268349 3.814062 1.346097 12 C 4.088449 3.016569 5.831955 2.422651 1.445700 13 C 4.036672 2.886882 4.882178 1.403391 2.499969 14 C 2.848277 3.008266 5.879265 2.439416 3.847988 15 C 3.715978 3.810018 5.598588 2.961013 5.058047 16 C 1.737810 4.232023 7.163095 2.934549 4.264953 17 C 1.714949 6.342575 9.528587 4.981529 5.922415 18 C 2.543481 6.357045 8.779956 4.077638 5.341395 19 C 8.189727 11.584495 12.253439 7.984470 9.173457 20 C 3.983259 7.641687 9.478469 4.755267 6.053144 21 C 4.700010 8.732643 10.835069 6.077792 7.046580 22 C 6.074502 9.958744 11.631950 6.965160 7.957452 23 C 6.765347 10.226373 11.213897 6.770571 8.005415 24 C 6.297211 9.317506 9.909046 5.613790 7.145465 25 C 4.981831 7.997571 8.971086 4.475630 6.121657 26 C 5.266553 2.375434 3.626658 2.358708 3.021610 27 C 6.424699 3.624940 2.348326 2.648796 3.667112 28 C 7.594729 4.078909 1.344125 4.034505 4.686436 29 C 7.841754 3.617567 2.352329 4.948074 5.160814 30 C 6.928441 2.343892 3.609727 4.798660 4.721754 31 C 5.608107 1.354903 4.068389 3.687030 3.689119 32 H 7.994293 6.931705 6.843304 4.793950 3.124786 33 H 6.784959 3.429436 5.072188 4.303356 2.136391 34 H 4.107356 4.782621 5.739359 0.977393 3.235255 35 H 2.844261 2.291432 6.230103 3.356930 4.116600 36 H 2.449199 7.253081 10.608338 6.045403 6.846038 37 H 4.424270 8.742975 11.364879 6.579657 7.295960 38 H 6.771313 10.820893 12.680482 7.986261 8.805325 39 H 7.122522 9.757391 9.747625 5.801843 7.473997 40 H 4.925766 7.377871 7.961515 3.627810 5.625385 41 H 6.561854 4.514052 2.590116 2.249196 3.779841 42 H 8.875267 4.505112 2.596590 5.992300 6.130326 43 H 7.369727 2.555279 4.509679 5.768241 5.451842 44 H 4.154744 2.315659 6.152688 3.361341 2.072819 45 H 3.493939 3.843437 6.773107 2.724635 2.043143 46 H 4.209974 4.652464 5.472924 2.626608 5.185003 47 H 3.464768 4.390636 6.573842 3.943765 5.962005 48 H 4.611183 3.469974 4.882252 3.361991 5.264101 6 7 8 9 10 6 N 0.000000 7 N 2.262876 0.000000 8 N 4.441570 6.435650 0.000000 9 N 9.183846 11.271774 7.633103 0.000000 10 C 1.321727 1.358182 5.736816 9.957024 0.000000 11 C 2.203814 1.321808 5.670645 11.346434 2.086681 12 C 2.433195 3.602927 3.376503 10.051514 3.472307 13 C 3.300470 4.419445 2.972269 10.015775 4.295618 14 C 4.609962 5.902242 2.478146 10.052635 5.731077 15 C 5.742540 6.941947 3.172656 10.365056 6.789777 16 C 4.708980 6.432062 1.304747 8.894475 5.982423 17 C 6.024097 8.037142 2.306654 7.760793 7.340251 18 C 5.238469 7.367699 1.378609 6.862937 6.544661 19 C 8.249262 10.395411 6.487260 1.163064 9.107411 20 C 5.628111 7.868424 2.462858 5.393499 6.850908 21 C 6.538050 8.792312 3.732574 4.832375 7.715849 22 C 7.264157 9.515889 4.877801 3.510128 8.333809 23 C 7.193535 9.404976 5.090139 2.592299 8.170801 24 C 6.373714 8.543775 4.252006 3.511433 7.354026 25 C 5.539894 7.737819 2.871014 4.834140 6.654076 26 C 4.033760 4.385130 4.429253 11.351386 4.667875 27 C 4.410499 4.499250 5.185513 11.517948 4.796491 28 C 5.498621 5.081122 6.535057 12.831771 5.648377 29 C 6.191079 5.538903 7.210539 13.923299 6.322357 30 C 5.929514 5.442146 6.691983 13.795936 6.224790 31 C 4.919703 4.885084 5.366957 12.576426 5.447211 32 H 2.100819 2.150900 6.355507 9.658654 1.081856 33 H 3.232641 2.148794 6.166628 12.291528 3.146614 34 H 3.247195 5.033966 1.916718 8.167364 4.388973 35 H 5.086244 6.135697 3.322264 10.948821 6.145619 36 H 6.893212 8.925604 3.350540 7.716919 8.192984 37 H 6.903095 9.111487 4.073285 5.635857 8.104752 38 H 8.093185 10.325041 5.836141 3.492077 9.130535 39 H 6.636653 8.693792 4.891987 3.494868 7.497361 40 H 5.132465 7.224727 2.524708 5.648324 6.224332 41 H 4.199321 4.564551 4.928017 10.709428 4.598694 42 H 7.139658 6.266662 8.283675 14.924775 7.149326 43 H 6.725915 6.112022 7.453352 14.709296 6.993323 44 H 3.260679 3.958120 4.089054 10.982965 4.117751 45 H 2.519286 4.186327 2.765973 9.227456 3.748316 46 H 5.644309 6.975027 2.990954 9.638838 6.676212 47 H 6.640194 7.930153 3.470090 10.544172 7.749320 48 H 6.089317 6.953959 4.179881 11.327726 6.994902 11 12 13 14 15 11 C 0.000000 12 C 2.524565 0.000000 13 C 3.388763 1.554224 0.000000 14 C 4.798775 2.544560 1.566221 0.000000 15 C 5.898191 3.919107 2.563772 1.534438 0.000000 16 C 5.452666 2.969490 2.522874 1.504267 2.481318 17 C 7.212941 4.789304 4.818572 3.915603 4.673140 18 C 6.675768 4.387634 4.271683 3.671104 4.347228 19 C 10.383869 8.973923 8.931723 8.921169 9.263586 20 C 7.392170 5.369034 5.284859 4.934025 5.478674 21 C 8.379508 6.411747 6.530168 6.146772 6.769549 22 C 9.260315 7.492317 7.597166 7.345128 7.885389 23 C 9.265062 7.684519 7.632053 7.544232 7.934379 24 C 8.381289 6.840531 6.600793 6.599560 6.872629 25 C 7.403702 5.641578 5.345196 5.237461 5.562326 26 C 3.317130 2.518118 1.524994 2.537912 2.998430 27 C 3.741878 3.586785 2.534301 3.622929 3.665010 28 C 4.408538 4.728596 3.809564 4.770507 4.656854 29 C 4.714797 5.088784 4.354173 5.125965 5.095358 30 C 4.378860 4.399515 3.851638 4.424461 4.636264 31 C 3.683396 3.113875 2.564738 3.127737 3.616363 32 H 3.131471 4.458967 5.220925 6.634595 7.640521 33 H 1.081069 2.860235 3.594271 4.874961 5.921370 34 H 4.394278 2.661275 1.923745 2.476278 3.072549 35 H 4.912052 2.737923 2.169051 1.093480 2.154571 36 H 8.130975 5.747374 5.877874 4.951785 5.672247 37 H 8.619803 6.563976 6.821776 6.313127 7.047506 38 H 10.096189 8.353191 8.558806 8.276123 8.864130 39 H 8.632722 7.298007 6.942255 7.075432 7.214478 40 H 6.856708 5.154882 4.629054 4.613514 4.790577 41 H 4.029722 3.826516 2.725395 3.862851 3.818091 42 H 5.547659 6.136989 5.438046 6.176698 6.058999 43 H 5.024643 5.080454 4.701003 5.099556 5.348803 44 H 2.722205 1.091211 2.189402 2.814671 4.226144 45 H 3.300998 1.091336 2.177555 2.731171 4.177299 46 H 6.082133 4.225620 2.786889 2.169895 1.092406 47 H 6.849156 4.711693 3.515118 2.171810 1.093040 48 H 5.881388 4.241643 2.830941 2.174930 1.092708 16 17 18 19 20 16 C 0.000000 17 C 2.433321 0.000000 18 C 2.229695 1.371871 0.000000 19 C 7.740755 6.611450 5.699879 0.000000 20 C 3.597256 2.535839 1.469538 4.230437 0.000000 21 C 4.722832 3.029003 2.502969 3.717952 1.403073 22 C 5.979350 4.406670 3.774514 2.452439 2.424829 23 C 6.327856 5.207201 4.270654 1.429236 2.801202 24 C 5.545033 4.944349 3.764555 2.452854 2.425106 25 C 4.161399 3.763888 2.486768 3.718974 1.402459 26 C 3.865337 6.248181 5.757879 10.295885 6.765828 27 C 4.872881 7.237980 6.553766 10.527722 7.370426 28 C 6.127709 8.531068 7.906742 11.862529 8.750319 29 C 6.579260 8.992340 8.555218 12.914391 9.549920 30 C 5.874879 8.222857 7.968385 12.735881 9.099138 31 C 4.533498 6.861071 6.616160 11.495569 7.771083 32 H 6.766654 7.938119 7.054425 8.902594 7.150104 33 H 5.732908 7.627688 7.224647 11.299222 8.088716 34 H 2.431061 4.181525 3.166408 7.104312 3.778835 35 H 2.119283 4.263773 4.332874 9.803784 5.702935 36 H 3.492116 1.080562 2.215685 6.607516 2.940389 37 H 4.829221 2.742005 2.729825 4.583341 2.163138 38 H 6.866915 5.070018 4.648529 2.674750 3.408171 39 H 6.187048 5.883377 4.634019 2.675892 3.408471 40 H 3.783200 4.034598 2.687246 4.593216 2.152228 41 H 4.889327 7.133891 6.273796 9.762182 6.903705 42 H 7.643480 10.059037 9.631592 13.931788 10.620129 43 H 6.520708 8.784629 8.671308 13.631086 9.876852 44 H 3.383726 5.143330 5.012083 9.889184 6.133638 45 H 2.554148 3.924898 3.538968 8.136066 4.485791 46 H 2.767144 4.797975 4.189083 8.574517 5.085193 47 H 2.690778 4.482560 4.395141 9.433944 5.581217 48 H 3.436310 5.707170 5.403770 10.242328 6.526815 21 22 23 24 25 21 C 0.000000 22 C 1.385203 0.000000 23 C 2.411816 1.402741 0.000000 24 C 2.790073 2.427806 1.401745 0.000000 25 C 2.415414 2.790016 2.411793 1.386223 0.000000 26 C 8.038717 9.080455 9.035662 7.927222 6.716366 27 C 8.702544 9.610730 9.366148 8.144268 7.059313 28 C 10.085839 10.994175 10.725081 9.481172 8.420624 29 C 10.849311 11.857323 11.714445 10.524964 9.383024 30 C 10.333165 11.441172 11.461185 10.366237 9.135291 31 C 8.979334 10.111184 10.192693 9.150216 7.887608 32 H 7.922826 8.373484 8.107633 7.346559 6.837447 33 H 9.103565 10.068848 10.130469 9.229314 8.171945 34 H 5.108972 6.003742 5.850933 4.734175 3.541315 35 H 6.804337 8.074434 8.403727 7.546529 6.171363 36 H 2.932344 4.252800 5.275535 5.288168 4.291232 37 H 1.085076 2.133078 3.389864 3.874911 3.403885 38 H 2.147335 1.084662 2.159171 3.410175 3.874649 39 H 3.874843 3.410468 2.158384 1.084778 2.148391 40 H 3.397309 3.874184 3.395171 2.143039 1.084191 41 H 8.253291 9.046860 8.671142 7.397518 6.413861 42 H 11.926515 12.923488 12.751657 11.541532 10.421492 43 H 11.064681 12.224889 12.327786 11.278517 10.014882 44 H 7.098107 8.256960 8.570621 7.793867 6.557327 45 H 5.426007 6.527682 6.827925 6.109295 4.918561 46 H 6.442097 7.429287 7.308236 6.150786 4.920438 47 H 6.779018 7.935143 8.090052 7.124717 5.812748 48 H 7.832579 8.935469 8.935623 7.822569 6.540389 26 27 28 29 30 26 C 0.000000 27 C 1.395911 0.000000 28 C 2.410304 1.386701 0.000000 29 C 2.829280 2.430473 1.386428 0.000000 30 C 2.445868 2.787276 2.383030 1.391386 0.000000 31 C 1.396728 2.380961 2.724299 2.396730 1.385629 32 H 5.638284 5.629421 6.454809 7.218824 7.226492 33 H 3.163241 3.683948 4.097670 4.094858 3.621592 34 H 3.196218 3.611383 4.996520 5.879397 5.636228 35 H 2.765114 4.043006 5.001113 5.058359 4.105299 36 H 7.302317 8.314190 9.602143 10.032832 9.218693 37 H 8.341806 9.146918 10.517387 11.167285 10.526688 38 H 10.058675 10.634543 12.020284 12.854100 12.391847 39 H 8.150251 8.182481 9.464980 10.601092 10.584240 40 H 5.897465 6.123891 7.462345 8.473565 8.317772 41 H 2.147496 1.082750 2.148322 3.405875 3.869937 42 H 3.913246 3.406977 2.148860 1.084163 2.164793 43 H 3.413056 3.871190 3.380956 2.164689 1.084449 44 H 2.742014 3.991975 4.931936 4.989359 4.054722 45 H 3.462761 4.491334 5.717432 6.141308 5.436165 46 H 3.324126 3.653949 4.733632 5.438516 5.221745 47 H 4.007964 4.727079 5.638553 5.959000 5.404780 48 H 2.666615 3.192122 3.927456 4.234302 3.845797 31 32 33 34 35 31 C 0.000000 32 H 6.485878 0.000000 33 H 3.118424 4.162490 0.000000 34 H 4.435592 5.020108 4.971537 0.000000 35 H 2.833864 7.123858 4.783824 3.479599 0.000000 36 H 7.858932 8.741190 8.550644 5.223977 5.207010 37 H 9.149364 8.377522 9.278940 5.637162 6.817711 38 H 11.045741 9.127340 10.908433 7.027143 8.943017 39 H 9.445599 7.402179 9.505404 5.022511 8.084622 40 H 7.129636 6.475860 7.585951 2.757320 5.630155 41 H 3.369531 5.288571 4.240781 3.171404 4.523046 42 H 3.390734 8.002090 4.862021 6.933425 6.065335 43 H 2.136356 8.015603 4.126203 6.557514 4.577490 44 H 2.809099 5.155181 2.682100 3.643057 2.561365 45 H 4.107630 4.597734 3.789301 2.556657 3.021121 46 H 4.247831 7.419808 6.259209 2.651605 3.062893 47 H 4.427762 8.597276 6.840040 3.881778 2.513498 48 H 3.064319 7.889436 5.745004 3.746692 2.475770 36 37 38 39 40 36 H 0.000000 37 H 2.312866 0.000000 38 H 4.712843 2.457188 0.000000 39 H 6.302139 4.959649 4.305822 0.000000 40 H 4.763130 4.300683 4.958828 2.472909 0.000000 41 H 8.210927 8.808439 10.092384 7.334073 5.433695 42 H 11.095617 12.250394 13.925609 11.576171 9.491740 43 H 9.731317 11.175115 13.144401 11.548652 9.238899 44 H 6.034505 7.109544 9.064476 8.308920 6.115123 45 H 4.830499 5.527227 7.346034 6.681087 4.607098 46 H 5.808964 6.878075 8.454569 6.377229 4.041248 47 H 5.372685 6.965345 8.864409 7.543121 5.155856 48 H 6.703278 8.112590 9.924791 8.087701 5.702732 41 42 43 44 45 41 H 0.000000 42 H 4.291289 0.000000 43 H 4.953930 2.522943 0.000000 44 H 4.477062 5.989584 4.533650 0.000000 45 H 4.567108 7.200579 6.087150 1.772236 0.000000 46 H 3.494829 6.393028 6.056471 4.767275 4.408127 47 H 4.896583 6.872471 5.984039 4.909722 4.823197 48 H 3.556776 5.130747 4.542091 4.415796 4.737552 46 47 48 46 H 0.000000 47 H 1.775401 0.000000 48 H 1.774650 1.771091 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2295882 0.0722157 0.0655256 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2351210501 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-53453.chk" B after Tr= -0.000006 -0.000004 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= 40649283. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 3149. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 3149 1661. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1859. Iteration 1 A^-1*A deviation from orthogonality is 1.67D-15 for 3148 761. Error on total polarization charges = 0.00935 SCF Done: E(RAPF) = -1794.20712089 A.U. after 3 cycles NFock= 3 Conv=0.64D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000048 0.000000274 -0.000000032 2 9 0.000000327 0.000000764 0.000000530 3 9 0.000000014 0.000000691 0.000000064 4 8 -0.000000023 -0.000000006 0.000000052 5 7 0.000000281 0.000000035 0.000000439 6 7 0.000000423 -0.000000366 0.000000353 7 7 0.000000559 -0.000000178 0.000000708 8 7 -0.000000202 -0.000000013 -0.000000176 9 7 -0.000000482 -0.000001640 -0.000000896 10 6 0.000000484 -0.000000376 0.000000535 11 6 0.000000542 -0.000000000 0.000000628 12 6 0.000000215 0.000000038 0.000000339 13 6 0.000000056 0.000000331 0.000000040 14 6 -0.000000023 0.000000492 0.000000013 15 6 -0.000000224 0.000000605 -0.000000219 16 6 -0.000000007 0.000000143 -0.000000103 17 6 -0.000000108 -0.000000114 -0.000000146 18 6 -0.000000149 -0.000000294 -0.000000214 19 6 -0.000000233 -0.000001496 -0.000000616 20 6 -0.000000205 -0.000000551 -0.000000329 21 6 -0.000000185 -0.000000741 -0.000000421 22 6 -0.000000275 -0.000001020 -0.000000484 23 6 -0.000000424 -0.000001079 -0.000000676 24 6 -0.000000358 -0.000000913 -0.000000700 25 6 -0.000000319 -0.000000629 -0.000000485 26 6 0.000000017 0.000000555 0.000000154 27 6 -0.000000016 0.000000534 0.000000123 28 6 0.000000038 0.000000684 0.000000285 29 6 0.000000156 0.000000984 0.000000285 30 6 0.000000191 0.000001007 0.000000447 31 6 0.000000209 0.000000704 0.000000512 32 1 0.000000479 -0.000000622 0.000000507 33 1 0.000000525 0.000000283 0.000000720 34 1 -0.000000082 -0.000000041 -0.000000115 35 1 0.000000024 0.000000617 0.000000116 36 1 -0.000000100 -0.000000193 -0.000000160 37 1 -0.000000110 -0.000000689 -0.000000276 38 1 -0.000000203 -0.000001206 -0.000000490 39 1 -0.000000420 -0.000000995 -0.000000704 40 1 -0.000000330 -0.000000475 -0.000000487 41 1 -0.000000077 0.000000343 -0.000000051 42 1 0.000000156 0.000001146 0.000000383 43 1 0.000000267 0.000001194 0.000000573 44 1 0.000000333 0.000000326 0.000000447 45 1 0.000000237 -0.000000048 0.000000305 46 1 -0.000000352 0.000000448 -0.000000346 47 1 -0.000000343 0.000000694 -0.000000287 48 1 -0.000000233 0.000000792 -0.000000141 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001640 RMS 0.000000497 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 0.000000046 Search for a local minimum. Step number 176 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 176 DE= 5.32D-11 DEPred=-4.32D-12 R=-1.23D+01 Trust test=-1.23D+01 RLast= 3.79D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 -1 -1 0 -1 -1 0 0 -1 0 0 -1 -1 -1 -1 0 0 ITU= -1 0 -1 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 ITU= 0 -1 -1 0 -1 -1 0 -1 -1 -1 -1 0 -1 0 0 -1 0 -1 -1 -1 ITU= 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 ITU= 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 0 -1 -1 0 Eigenvalues --- 0.00222 0.00286 0.00302 0.00402 0.00504 Eigenvalues --- 0.00813 0.00948 0.01268 0.01473 0.01637 Eigenvalues --- 0.01795 0.01929 0.02049 0.02068 0.02079 Eigenvalues --- 0.02129 0.02143 0.02154 0.02175 0.02186 Eigenvalues --- 0.02195 0.02202 0.02213 0.02229 0.02234 Eigenvalues --- 0.02255 0.02268 0.02290 0.02305 0.02413 Eigenvalues --- 0.02476 0.02502 0.03123 0.04586 0.04694 Eigenvalues --- 0.04884 0.05088 0.05497 0.05563 0.05582 Eigenvalues --- 0.05801 0.06104 0.06284 0.06627 0.07318 Eigenvalues --- 0.07400 0.08459 0.08638 0.09900 0.12600 Eigenvalues --- 0.15078 0.15507 0.15784 0.15944 0.15959 Eigenvalues --- 0.15994 0.16001 0.16002 0.16011 0.16021 Eigenvalues --- 0.16026 0.16121 0.16191 0.16967 0.18637 Eigenvalues --- 0.19119 0.19349 0.20690 0.21998 0.22062 Eigenvalues --- 0.22355 0.22818 0.23015 0.23409 0.23760 Eigenvalues --- 0.23982 0.24477 0.24678 0.24852 0.24981 Eigenvalues --- 0.25087 0.25173 0.25808 0.26404 0.26583 Eigenvalues --- 0.27226 0.28521 0.29405 0.30088 0.31096 Eigenvalues --- 0.32188 0.33623 0.34445 0.34502 0.34532 Eigenvalues --- 0.34671 0.34741 0.34816 0.34997 0.35354 Eigenvalues --- 0.35415 0.35439 0.35466 0.35496 0.35577 Eigenvalues --- 0.35686 0.35982 0.36126 0.36543 0.37110 Eigenvalues --- 0.39627 0.40892 0.41299 0.42137 0.42340 Eigenvalues --- 0.42872 0.44216 0.45320 0.45568 0.46570 Eigenvalues --- 0.46785 0.46879 0.47225 0.47366 0.47549 Eigenvalues --- 0.47935 0.48504 0.49181 0.51298 0.51475 Eigenvalues --- 0.52637 0.53756 0.54057 0.56218 0.59269 Eigenvalues --- 0.65091 0.67583 1.26679 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 176 175 174 173 172 171 170 169 168 167 RFO step: Lambda=-3.08571914D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.21648122D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001866 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28399 0.00000 0.00000 0.00000 0.00000 3.28399 R2 3.24078 0.00000 0.00000 0.00000 0.00000 3.24078 R3 2.56040 -0.00000 0.00000 -0.00000 -0.00000 2.56040 R4 2.54003 0.00000 0.00000 0.00000 0.00000 2.54003 R5 2.65202 0.00000 0.00000 0.00000 0.00000 2.65202 R6 1.84701 -0.00000 0.00000 0.00000 0.00000 1.84701 R7 2.55187 0.00000 0.00000 0.00000 0.00000 2.55187 R8 2.54375 -0.00000 0.00000 -0.00000 -0.00000 2.54375 R9 2.73198 0.00000 0.00000 0.00000 0.00000 2.73198 R10 2.49770 0.00000 0.00000 -0.00000 -0.00000 2.49770 R11 2.56659 -0.00000 0.00000 -0.00000 -0.00000 2.56659 R12 2.49785 0.00000 0.00000 0.00000 0.00000 2.49785 R13 2.46561 -0.00000 0.00000 -0.00000 -0.00000 2.46561 R14 2.60519 0.00000 0.00000 -0.00000 -0.00000 2.60519 R15 2.19787 -0.00000 0.00000 -0.00000 -0.00000 2.19787 R16 2.04441 -0.00000 0.00000 -0.00000 -0.00000 2.04441 R17 2.04293 0.00000 0.00000 0.00000 0.00000 2.04293 R18 2.93706 -0.00000 0.00000 -0.00000 -0.00000 2.93706 R19 2.06209 0.00000 0.00000 0.00000 0.00000 2.06209 R20 2.06233 0.00000 0.00000 0.00000 0.00000 2.06233 R21 2.95973 -0.00000 0.00000 -0.00000 -0.00000 2.95973 R22 2.88182 -0.00000 0.00000 -0.00000 -0.00000 2.88182 R23 2.89967 -0.00000 0.00000 -0.00000 -0.00000 2.89967 R24 2.84265 0.00000 0.00000 -0.00000 -0.00000 2.84265 R25 2.06638 0.00000 0.00000 0.00000 0.00000 2.06638 R26 2.06435 -0.00000 0.00000 -0.00000 -0.00000 2.06435 R27 2.06555 0.00000 0.00000 0.00000 0.00000 2.06555 R28 2.06492 -0.00000 0.00000 -0.00000 -0.00000 2.06492 R29 2.59246 -0.00000 0.00000 -0.00000 -0.00000 2.59246 R30 2.04197 0.00000 0.00000 0.00000 0.00000 2.04197 R31 2.77702 0.00000 0.00000 0.00000 0.00000 2.77702 R32 2.70086 0.00000 0.00000 0.00000 0.00000 2.70086 R33 2.65142 -0.00000 0.00000 -0.00000 -0.00000 2.65142 R34 2.65026 -0.00000 0.00000 0.00000 0.00000 2.65026 R35 2.61765 0.00000 0.00000 0.00000 0.00000 2.61765 R36 2.05050 0.00000 0.00000 0.00000 0.00000 2.05050 R37 2.65080 0.00000 0.00000 -0.00000 -0.00000 2.65080 R38 2.04971 0.00000 0.00000 0.00000 0.00000 2.04971 R39 2.64891 0.00000 0.00000 0.00000 0.00000 2.64891 R40 2.61958 0.00000 0.00000 -0.00000 -0.00000 2.61958 R41 2.04993 0.00000 0.00000 0.00000 0.00000 2.04993 R42 2.04882 -0.00000 0.00000 0.00000 0.00000 2.04882 R43 2.63789 -0.00000 0.00000 -0.00000 -0.00000 2.63789 R44 2.63943 -0.00000 0.00000 -0.00000 -0.00000 2.63943 R45 2.62049 -0.00000 0.00000 -0.00000 -0.00000 2.62049 R46 2.04610 -0.00000 0.00000 -0.00000 -0.00000 2.04610 R47 2.61997 0.00000 0.00000 0.00000 0.00000 2.61997 R48 2.62934 0.00000 0.00000 0.00000 0.00000 2.62934 R49 2.04877 0.00000 0.00000 0.00000 0.00000 2.04877 R50 2.61846 0.00000 0.00000 0.00000 0.00000 2.61846 R51 2.04931 0.00000 0.00000 0.00000 0.00000 2.04931 A1 1.56409 0.00000 0.00000 -0.00000 -0.00000 1.56409 A2 1.85758 -0.00000 0.00000 0.00000 0.00000 1.85758 A3 1.91338 -0.00000 0.00000 -0.00000 -0.00000 1.91338 A4 2.11061 0.00000 0.00000 0.00000 0.00000 2.11061 A5 2.25878 0.00000 0.00000 0.00000 0.00000 2.25878 A6 1.78733 0.00000 0.00000 0.00000 0.00000 1.78734 A7 1.78476 0.00000 0.00000 -0.00000 -0.00000 1.78476 A8 1.96107 0.00000 0.00000 0.00000 0.00000 1.96107 A9 2.01072 -0.00000 0.00000 -0.00000 -0.00000 2.01072 A10 2.12132 0.00000 0.00000 0.00000 0.00000 2.12132 A11 2.15113 0.00000 0.00000 -0.00000 -0.00000 2.15113 A12 1.92858 0.00000 0.00000 0.00000 0.00000 1.92858 A13 2.14607 -0.00000 0.00000 -0.00000 -0.00000 2.14607 A14 2.20848 -0.00000 0.00000 -0.00000 -0.00000 2.20848 A15 1.96939 0.00000 0.00000 0.00000 0.00000 1.96939 A16 1.89858 -0.00000 0.00000 -0.00000 -0.00000 1.89858 A17 1.85784 -0.00000 0.00000 0.00000 0.00000 1.85784 A18 1.92835 -0.00000 0.00000 -0.00000 -0.00000 1.92835 A19 1.91199 -0.00000 0.00000 0.00000 0.00000 1.91199 A20 1.89515 0.00000 0.00000 0.00000 0.00000 1.89515 A21 1.91794 0.00000 0.00000 0.00000 0.00000 1.91794 A22 1.92584 0.00000 0.00000 -0.00000 -0.00000 1.92584 A23 1.87164 0.00000 0.00000 0.00000 0.00000 1.87165 A24 1.90699 -0.00000 0.00000 -0.00000 -0.00000 1.90699 A25 1.91502 -0.00000 0.00000 -0.00000 -0.00000 1.91502 A26 1.92623 -0.00000 0.00000 -0.00000 -0.00000 1.92623 A27 1.94689 0.00000 0.00000 0.00000 0.00000 1.94689 A28 1.92833 -0.00000 0.00000 -0.00000 -0.00000 1.92833 A29 1.88421 -0.00000 0.00000 0.00000 0.00000 1.88421 A30 1.91082 0.00000 0.00000 0.00000 0.00000 1.91082 A31 1.90224 -0.00000 0.00000 -0.00000 -0.00000 1.90224 A32 1.89015 0.00000 0.00000 0.00000 0.00000 1.89015 A33 1.92431 0.00000 0.00000 0.00000 0.00000 1.92431 A34 1.92629 -0.00000 0.00000 -0.00000 -0.00000 1.92629 A35 1.93096 -0.00000 0.00000 -0.00000 -0.00000 1.93095 A36 1.89643 -0.00000 0.00000 0.00000 0.00000 1.89643 A37 1.89567 -0.00000 0.00000 0.00000 0.00000 1.89567 A38 1.88930 0.00000 0.00000 0.00000 0.00000 1.88930 A39 1.98177 -0.00000 0.00000 -0.00000 -0.00000 1.98177 A40 2.14274 -0.00000 0.00000 0.00000 0.00000 2.14274 A41 2.15838 0.00000 0.00000 0.00000 0.00000 2.15838 A42 1.92822 -0.00000 0.00000 -0.00000 -0.00000 1.92822 A43 2.10590 0.00000 0.00000 0.00000 0.00000 2.10590 A44 2.24879 -0.00000 0.00000 -0.00000 -0.00000 2.24879 A45 1.98955 -0.00000 0.00000 0.00000 0.00000 1.98955 A46 2.08860 0.00000 0.00000 0.00000 0.00000 2.08860 A47 2.20493 -0.00000 0.00000 -0.00000 -0.00000 2.20493 A48 2.11548 -0.00000 0.00000 -0.00000 -0.00000 2.11548 A49 2.09345 -0.00000 0.00000 -0.00000 -0.00000 2.09345 A50 2.07426 0.00000 0.00000 0.00000 0.00000 2.07426 A51 2.10897 0.00000 0.00000 -0.00000 -0.00000 2.10897 A52 2.09847 -0.00000 0.00000 -0.00000 -0.00000 2.09847 A53 2.07560 -0.00000 0.00000 0.00000 0.00000 2.07560 A54 2.09063 -0.00000 0.00000 -0.00000 -0.00000 2.09063 A55 2.09951 0.00000 0.00000 0.00000 0.00000 2.09951 A56 2.09301 -0.00000 0.00000 -0.00000 -0.00000 2.09301 A57 2.09417 0.00000 0.00000 -0.00000 -0.00000 2.09417 A58 2.09597 0.00000 0.00000 -0.00000 -0.00000 2.09597 A59 2.09304 -0.00000 0.00000 0.00000 0.00000 2.09304 A60 2.09057 -0.00000 0.00000 -0.00000 -0.00000 2.09057 A61 2.09303 -0.00000 0.00000 -0.00000 -0.00000 2.09303 A62 2.09958 0.00000 0.00000 0.00000 0.00000 2.09958 A63 2.10886 0.00000 0.00000 -0.00000 -0.00000 2.10886 A64 2.08274 -0.00000 0.00000 -0.00000 -0.00000 2.08274 A65 2.09156 -0.00000 0.00000 0.00000 0.00000 2.09156 A66 2.09976 0.00000 0.00000 0.00000 0.00000 2.09976 A67 2.14152 -0.00000 0.00000 -0.00000 -0.00000 2.14152 A68 2.04182 0.00000 0.00000 0.00000 0.00000 2.04182 A69 2.09510 -0.00000 0.00000 -0.00000 -0.00000 2.09510 A70 2.08655 0.00000 0.00000 0.00000 0.00000 2.08655 A71 2.10154 -0.00000 0.00000 -0.00000 -0.00000 2.10154 A72 2.07013 0.00000 0.00000 0.00000 0.00000 2.07013 A73 2.07623 -0.00000 0.00000 -0.00000 -0.00000 2.07623 A74 2.13682 -0.00000 0.00000 0.00000 0.00000 2.13682 A75 2.06226 -0.00000 0.00000 -0.00000 -0.00000 2.06226 A76 2.10090 0.00000 0.00000 0.00000 0.00000 2.10090 A77 2.12003 0.00000 0.00000 0.00000 0.00000 2.12003 A78 2.08259 -0.00000 0.00000 -0.00000 -0.00000 2.08259 A79 2.11945 0.00000 0.00000 0.00000 0.00000 2.11945 A80 2.08114 0.00000 0.00000 -0.00000 -0.00000 2.08114 A81 2.08334 -0.00000 0.00000 -0.00000 -0.00000 2.08334 A82 2.05206 0.00000 0.00000 0.00000 0.00000 2.05206 A83 2.14778 0.00000 0.00000 0.00000 0.00000 2.14778 A84 3.14103 -0.00000 0.00000 0.00000 0.00000 3.14103 A85 3.14245 0.00000 0.00000 0.00000 0.00000 3.14245 D1 0.00082 0.00000 0.00000 -0.00000 -0.00000 0.00082 D2 3.11686 0.00000 0.00000 0.00000 0.00000 3.11687 D3 0.00676 -0.00000 0.00000 -0.00000 -0.00000 0.00676 D4 -3.11186 -0.00000 0.00000 0.00000 0.00000 -3.11186 D5 1.27052 -0.00000 0.00000 0.00000 0.00000 1.27053 D6 -0.83348 0.00000 0.00000 0.00000 0.00000 -0.83348 D7 -2.93207 -0.00000 0.00000 0.00000 0.00000 -2.93207 D8 0.00186 0.00000 0.00000 0.00000 0.00000 0.00187 D9 3.11518 0.00000 0.00000 0.00000 0.00000 3.11518 D10 -0.00285 -0.00000 0.00000 -0.00000 -0.00000 -0.00285 D11 -3.13384 -0.00000 0.00000 -0.00000 -0.00000 -3.13384 D12 -3.11304 -0.00000 0.00000 -0.00000 -0.00000 -3.11304 D13 0.03915 -0.00000 0.00000 -0.00000 -0.00000 0.03915 D14 -1.56341 -0.00000 0.00000 0.00000 0.00000 -1.56341 D15 2.57340 -0.00000 0.00000 0.00000 0.00000 2.57340 D16 0.53431 0.00000 0.00000 0.00000 0.00000 0.53431 D17 1.54370 -0.00000 0.00000 0.00000 0.00000 1.54370 D18 -0.60267 0.00000 0.00000 0.00000 0.00000 -0.60267 D19 -2.64176 0.00000 0.00000 0.00000 0.00000 -2.64176 D20 -0.00034 -0.00000 0.00000 -0.00000 -0.00000 -0.00034 D21 3.13368 -0.00000 0.00000 -0.00000 -0.00000 3.13367 D22 -0.00129 0.00000 0.00000 0.00000 0.00000 -0.00129 D23 -3.13516 0.00000 0.00000 0.00000 0.00000 -3.13516 D24 0.00243 0.00000 0.00000 0.00000 0.00000 0.00243 D25 3.13295 -0.00000 0.00000 -0.00000 -0.00000 3.13295 D26 -0.00822 -0.00000 0.00000 0.00000 0.00000 -0.00822 D27 -3.12400 -0.00000 0.00000 -0.00000 -0.00000 -3.12400 D28 0.01375 -0.00000 0.00000 -0.00000 -0.00000 0.01375 D29 3.14111 -0.00000 0.00000 -0.00000 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0.00000 0.00000 3.14057 D85 0.00632 -0.00000 0.00000 0.00000 0.00000 0.00632 D86 3.13841 -0.00000 0.00000 -0.00000 -0.00000 3.13841 D87 -3.11651 -0.00000 0.00000 0.00000 0.00000 -3.11651 D88 0.01558 0.00000 0.00000 0.00000 0.00000 0.01558 D89 3.13927 0.00000 0.00000 0.00000 0.00000 3.13927 D90 0.00104 0.00000 0.00000 0.00000 0.00000 0.00104 D91 0.00714 0.00000 0.00000 0.00000 0.00000 0.00714 D92 -3.13109 0.00000 0.00000 0.00000 0.00000 -3.13109 D93 3.14085 0.00000 0.00000 -0.00000 -0.00000 3.14085 D94 0.00279 0.00000 0.00000 0.00000 0.00000 0.00279 D95 -0.00411 0.00000 0.00000 -0.00000 -0.00000 -0.00411 D96 3.14101 0.00000 0.00000 -0.00000 -0.00000 3.14101 D97 -0.00013 -0.00000 0.00000 -0.00000 -0.00000 -0.00013 D98 -3.13335 0.00000 0.00000 -0.00000 -0.00000 -3.13335 D99 3.13792 -0.00000 0.00000 -0.00000 -0.00000 3.13792 D100 0.00470 0.00000 0.00000 -0.00000 -0.00000 0.00470 D101 -3.12829 0.00000 0.00000 -0.00000 -0.00000 -3.12829 D102 0.01275 0.00000 0.00000 -0.00000 -0.00000 0.01275 D103 0.00008 -0.00000 0.00000 -0.00000 -0.00000 0.00008 D104 3.14111 -0.00000 0.00000 -0.00000 -0.00000 3.14111 D105 -0.01083 0.00000 0.00000 0.00000 0.00000 -0.01083 D106 3.12856 -0.00000 0.00000 0.00000 0.00000 3.12856 D107 -3.13886 0.00000 0.00000 0.00000 0.00000 -3.13885 D108 0.00054 0.00000 0.00000 0.00000 0.00000 0.00054 D109 3.14109 -0.00000 0.00000 -0.00000 -0.00000 3.14109 D110 -0.00063 -0.00000 0.00000 0.00000 0.00000 -0.00063 D111 0.00006 -0.00000 0.00000 -0.00000 -0.00000 0.00006 D112 3.14153 0.00000 0.00000 -0.00000 -0.00000 3.14153 D113 -3.14116 0.00000 0.00000 0.00000 0.00000 -3.14116 D114 0.00016 0.00000 0.00000 0.00000 0.00000 0.00016 D115 0.00055 0.00000 0.00000 0.00000 0.00000 0.00055 D116 -3.14131 -0.00000 0.00000 0.00000 0.00000 -3.14131 D117 0.00006 -0.00000 0.00000 -0.00000 -0.00000 0.00006 D118 -3.14080 -0.00000 0.00000 -0.00000 -0.00000 -3.14080 D119 -3.14126 0.00000 0.00000 -0.00000 -0.00000 -3.14126 D120 0.00106 0.00000 0.00000 -0.00000 -0.00000 0.00106 D121 3.13882 -0.00000 0.00000 -0.00000 -0.00000 3.13882 D122 -0.00061 -0.00000 0.00000 -0.00000 -0.00000 -0.00061 D123 -0.00349 -0.00000 0.00000 -0.00000 -0.00000 -0.00349 D124 3.14026 -0.00000 0.00000 -0.00000 -0.00000 3.14026 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000121 0.000006 NO RMS Displacement 0.000019 0.000004 NO Predicted change in Energy=-7.520043D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965002 7.977808 6.696178 2 9 0 -2.000556 10.814029 2.790446 3 9 0 2.384594 9.355882 -0.047432 4 8 0 1.084289 8.430111 4.473325 5 7 0 1.112229 11.209734 5.093616 6 7 0 2.117104 10.937282 5.953591 7 7 0 2.694591 12.634680 4.573029 8 7 0 -0.488042 7.380427 6.491697 9 7 0 3.764719 4.202456 11.976111 10 6 0 3.038846 11.816507 5.601008 11 6 0 1.474413 12.219251 4.280181 12 6 0 -0.110571 10.438701 5.111381 13 6 0 -0.053997 9.196426 4.179092 14 6 0 -1.351649 8.342114 4.377330 15 6 0 -1.365899 7.116375 3.454368 16 6 0 -1.473548 7.894169 5.808170 17 6 0 -2.183207 7.277924 8.052647 18 6 0 -0.863212 7.031637 7.771602 19 6 0 2.980865 4.684895 11.265097 20 6 0 0.124512 6.436284 8.682369 21 6 0 -0.109830 6.366585 10.063976 22 6 0 0.820471 5.791122 10.913782 23 6 0 2.016710 5.277015 10.391875 24 6 0 2.266416 5.348563 9.014407 25 6 0 1.326435 5.923411 8.173218 26 6 0 0.067775 9.647529 2.727444 27 6 0 1.184459 9.289986 1.969984 28 6 0 1.297014 9.716451 0.655298 29 6 0 0.330565 10.498859 0.042113 30 6 0 -0.788112 10.862852 0.785096 31 6 0 -0.898400 10.436316 2.098820 32 1 0 3.991805 11.872401 6.110083 33 1 0 0.826375 12.616677 3.511539 34 1 0 0.907649 7.989448 5.327674 35 1 0 -2.211410 8.975224 4.141364 36 1 0 -2.733399 7.070028 8.959114 37 1 0 -1.019813 6.780998 10.485382 38 1 0 0.631587 5.744553 11.980855 39 1 0 3.191745 4.951477 8.610881 40 1 0 1.515243 5.972316 7.106714 41 1 0 1.959311 8.679506 2.416376 42 1 0 0.452551 10.813419 -0.988217 43 1 0 -1.576572 11.472905 0.358251 44 1 0 -0.940314 11.089423 4.830614 45 1 0 -0.256503 10.114576 6.143205 46 1 0 -0.483917 6.497374 3.634079 47 1 0 -2.259244 6.513437 3.636407 48 1 0 -1.368436 7.423865 2.405819 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.922301 0.000000 3 F 8.717427 5.423033 0.000000 4 O 4.641380 4.246341 4.794277 0.000000 5 N 5.444020 3.892378 5.611244 2.848131 0.000000 6 N 5.927707 5.193823 6.211655 3.089304 1.350393 7 N 7.630544 5.341983 5.674088 4.503489 2.192111 8 N 2.556170 5.270349 7.410444 2.765482 4.379394 9 N 9.349873 12.701486 13.154016 9.019400 10.173809 10 C 7.209798 5.856603 6.195773 4.069354 2.082660 11 C 6.598127 4.033531 5.268354 3.814064 1.346097 12 C 4.088440 3.016563 5.831956 2.422652 1.445700 13 C 4.036669 2.886879 4.882178 1.403391 2.499969 14 C 2.848277 3.008263 5.879265 2.439416 3.847987 15 C 3.715983 3.810017 5.598588 2.961013 5.058048 16 C 1.737811 4.232018 7.163096 2.934549 4.264950 17 C 1.714949 6.342567 9.528589 4.981527 5.922406 18 C 2.543481 6.357040 8.779958 4.077637 5.341393 19 C 8.189726 11.584495 12.253447 7.984473 9.173467 20 C 3.983259 7.641683 9.478473 4.755267 6.053145 21 C 4.700011 8.732631 10.835064 6.077782 7.046559 22 C 6.074503 9.958733 11.631948 6.965152 7.957437 23 C 6.765346 10.226371 11.213903 6.770573 8.005422 24 C 6.297209 9.317514 9.909061 5.613803 7.145494 25 C 4.981829 7.997578 8.971101 4.475644 6.121686 26 C 5.266550 2.375434 3.626658 2.358709 3.021611 27 C 6.424698 3.624939 2.348326 2.648799 3.667114 28 C 7.594727 4.078909 1.344125 4.034507 4.686438 29 C 7.841750 3.617567 2.352329 4.948076 5.160816 30 C 6.928435 2.343892 3.609727 4.798661 4.721755 31 C 5.608101 1.354903 4.068389 3.687029 3.689120 32 H 7.994280 6.931705 6.843317 4.793953 3.124786 33 H 6.784951 3.429440 5.072190 4.303358 2.136391 34 H 4.107354 4.782618 5.739362 0.977393 3.235256 35 H 2.844260 2.291428 6.230101 3.356930 4.116600 36 H 2.449201 7.253073 10.608339 6.045401 6.846028 37 H 4.424272 8.742953 11.364866 6.579639 7.295920 38 H 6.771314 10.820878 12.680475 7.986249 8.805299 39 H 7.122520 9.757406 9.747649 5.801865 7.474043 40 H 4.925762 7.377886 7.961539 3.627839 5.625436 41 H 6.561855 4.514052 2.590116 2.249200 3.779843 42 H 8.875262 4.505112 2.596590 5.992303 6.130329 43 H 7.369719 2.555279 4.509679 5.768242 5.451843 44 H 4.154737 2.315651 6.152684 3.361341 2.072819 45 H 3.493926 3.843430 6.773109 2.724637 2.043143 46 H 4.209979 4.652464 5.472928 2.626609 5.185005 47 H 3.464776 4.390633 6.573842 3.943765 5.962004 48 H 4.611188 3.469975 4.882250 3.361989 5.264101 6 7 8 9 10 6 N 0.000000 7 N 2.262875 0.000000 8 N 4.441571 6.435652 0.000000 9 N 9.183859 11.271788 7.633104 0.000000 10 C 1.321727 1.358182 5.736817 9.957038 0.000000 11 C 2.203814 1.321808 5.670648 11.346446 2.086681 12 C 2.433195 3.602927 3.376506 10.051524 3.472307 13 C 3.300470 4.419447 2.972270 10.015779 4.295620 14 C 4.609961 5.902244 2.478146 10.052635 5.731077 15 C 5.742539 6.941951 3.172653 10.365051 6.789778 16 C 4.708977 6.432061 1.304747 8.894475 5.982421 17 C 6.024086 8.037132 2.306655 7.760792 7.340239 18 C 5.238464 7.367695 1.378609 6.862937 6.544656 19 C 8.249273 10.395422 6.487260 1.163064 9.107423 20 C 5.628111 7.868424 2.462858 5.393499 6.850907 21 C 6.538024 8.792286 3.732572 4.832375 7.715821 22 C 7.264138 9.515869 4.877799 3.510128 8.333788 23 C 7.193543 9.404984 5.090138 2.592300 8.170809 24 C 6.373748 8.543809 4.252008 3.511433 7.354063 25 C 5.539928 7.737851 2.871016 4.834140 6.654111 26 C 4.033761 4.385136 4.429253 11.351390 4.667879 27 C 4.410503 4.499258 5.185515 11.517955 4.796499 28 C 5.498625 5.081131 6.535058 12.831777 5.648386 29 C 6.191083 5.538913 7.210539 13.923305 6.322365 30 C 5.929516 5.442154 6.691982 13.795940 6.224796 31 C 4.919704 4.885089 5.366956 12.576429 5.447215 32 H 2.100819 2.150900 6.355508 9.658670 1.081856 33 H 3.232641 2.148794 6.166631 12.291540 3.146614 34 H 3.247195 5.033968 1.916718 8.167367 4.388975 35 H 5.086243 6.135699 3.322265 10.948822 6.145619 36 H 6.893199 8.925591 3.350540 7.716916 8.192970 37 H 6.903048 9.111438 4.073280 5.635858 8.104701 38 H 8.093152 10.325005 5.836138 3.492077 9.130497 39 H 6.636709 8.693850 4.891990 3.494868 7.497423 40 H 5.132525 7.224785 2.524713 5.648324 6.224395 41 H 4.199326 4.564558 4.928021 10.709435 4.598701 42 H 7.139662 6.266673 8.283675 14.924781 7.149335 43 H 6.725917 6.112030 7.453351 14.709299 6.993329 44 H 3.260679 3.958119 4.089058 10.982977 4.117751 45 H 2.519287 4.186327 2.765977 9.227469 3.748316 46 H 5.644310 6.975032 2.990951 9.638831 6.676216 47 H 6.640193 7.930155 3.470088 10.544166 7.749321 48 H 6.089316 6.953962 4.179879 11.327720 6.994904 11 12 13 14 15 11 C 0.000000 12 C 2.524565 0.000000 13 C 3.388765 1.554223 0.000000 14 C 4.798776 2.544559 1.566221 0.000000 15 C 5.898194 3.919106 2.563772 1.534438 0.000000 16 C 5.452665 2.969488 2.522874 1.504266 2.481318 17 C 7.212933 4.789298 4.818570 3.915603 4.673143 18 C 6.675766 4.387634 4.271682 3.671104 4.347228 19 C 10.383880 8.973933 8.931727 8.921169 9.263581 20 C 7.392171 5.369037 5.284861 4.934025 5.478672 21 C 8.379487 6.411733 6.530159 6.146769 6.769551 22 C 9.260299 7.492308 7.597159 7.345126 7.885389 23 C 9.265070 7.684526 7.632056 7.544231 7.934374 24 C 8.381319 6.840554 6.600806 6.599562 6.872620 25 C 7.403731 5.641602 5.345209 5.237464 5.562318 26 C 3.317134 2.518117 1.524993 2.537912 2.998430 27 C 3.741882 3.586785 2.534302 3.622929 3.665011 28 C 4.408544 4.728596 3.809564 4.770506 4.656854 29 C 4.714803 5.088782 4.354173 5.125963 5.095358 30 C 4.378865 4.399512 3.851637 4.424459 4.636263 31 C 3.683400 3.113873 2.564737 3.127734 3.616362 32 H 3.131471 4.458968 5.220927 6.634595 7.640523 33 H 1.081070 2.860235 3.594273 4.874963 5.921373 34 H 4.394280 2.661277 1.923746 2.476278 3.072548 35 H 4.912054 2.737922 2.169051 1.093480 2.154570 36 H 8.130965 5.747367 5.877871 4.951786 5.672251 37 H 8.619760 6.563946 6.821758 6.313121 7.047511 38 H 10.096160 8.353173 8.558794 8.276119 8.864132 39 H 8.632771 7.298042 6.942275 7.075436 7.214467 40 H 6.856760 5.154922 4.629079 4.613519 4.790563 41 H 4.029726 3.826517 2.725396 3.862852 3.818092 42 H 5.547665 6.136988 5.438046 6.176697 6.058998 43 H 5.024647 5.080451 4.701002 5.099553 5.348802 44 H 2.722204 1.091212 2.189401 2.814671 4.226144 45 H 3.300997 1.091336 2.177555 2.731169 4.177298 46 H 6.082137 4.225621 2.786890 2.169896 1.092406 47 H 6.849157 4.711692 3.515118 2.171809 1.093040 48 H 5.881391 4.241642 2.830940 2.174930 1.092708 16 17 18 19 20 16 C 0.000000 17 C 2.433321 0.000000 18 C 2.229695 1.371871 0.000000 19 C 7.740755 6.611449 5.699879 0.000000 20 C 3.597256 2.535838 1.469538 4.230436 0.000000 21 C 4.722830 3.029005 2.502969 3.717952 1.403073 22 C 5.979348 4.406671 3.774514 2.452440 2.424829 23 C 6.327855 5.207200 4.270653 1.429236 2.801201 24 C 5.545034 4.944346 3.764555 2.452855 2.425106 25 C 4.161400 3.763885 2.486768 3.718974 1.402459 26 C 3.865336 6.248179 5.757878 10.295889 6.765829 27 C 4.872882 7.237980 6.553767 10.527728 7.370428 28 C 6.127708 8.531068 7.906743 11.862535 8.750321 29 C 6.579259 8.992338 8.555217 12.914396 9.549922 30 C 5.874876 8.222852 7.968382 12.735884 9.099138 31 C 4.533495 6.861066 6.616157 11.495571 7.771082 32 H 6.766651 7.938107 7.054419 8.902606 7.150103 33 H 5.732908 7.627682 7.224646 11.299232 8.088717 34 H 2.431060 4.181523 3.166407 7.104314 3.778836 35 H 2.119283 4.263773 4.332874 9.803785 5.702936 36 H 3.492117 1.080562 2.215685 6.607513 2.940388 37 H 4.829217 2.742010 2.729825 4.583342 2.163138 38 H 6.866913 5.070021 4.648529 2.674750 3.408171 39 H 6.187050 5.883374 4.634019 2.675892 3.408471 40 H 3.783202 4.034592 2.687245 4.593217 2.152228 41 H 4.889330 7.133894 6.273799 9.762189 6.903709 42 H 7.643478 10.059035 9.631591 13.931794 10.620130 43 H 6.520704 8.784623 8.671304 13.631089 9.876851 44 H 3.383726 5.143327 5.012084 9.889195 6.133643 45 H 2.554145 3.924889 3.538967 8.136077 4.485795 46 H 2.767143 4.797978 4.189081 8.574510 5.085189 47 H 2.690779 4.482566 4.395142 9.433939 5.581217 48 H 3.436310 5.707173 5.403769 10.242323 6.526813 21 22 23 24 25 21 C 0.000000 22 C 1.385203 0.000000 23 C 2.411816 1.402741 0.000000 24 C 2.790074 2.427806 1.401745 0.000000 25 C 2.415414 2.790016 2.411793 1.386223 0.000000 26 C 8.038708 9.080449 9.035665 7.927233 6.716378 27 C 8.702537 9.610726 9.366153 8.144282 7.059327 28 C 10.085833 10.994170 10.725086 9.481186 8.420637 29 C 10.849303 11.857318 11.714449 10.524977 9.383036 30 C 10.333155 11.441165 11.461187 10.366247 9.135302 31 C 8.979324 10.111176 10.192694 9.150226 7.887618 32 H 7.922795 8.373460 8.107641 7.346599 6.837484 33 H 9.103546 10.068834 10.130476 9.229342 8.171971 34 H 5.108963 6.003735 5.850935 4.734187 3.541329 35 H 6.804335 8.074432 8.403728 7.546532 6.171366 36 H 2.932348 4.252802 5.275532 5.288162 4.291226 37 H 1.085076 2.133079 3.389864 3.874912 3.403885 38 H 2.147336 1.084662 2.159171 3.410175 3.874649 39 H 3.874844 3.410468 2.158384 1.084778 2.148391 40 H 3.397309 3.874184 3.395172 2.143039 1.084191 41 H 8.253286 9.046857 8.671149 7.397534 6.413877 42 H 11.926507 12.923483 12.751661 11.541544 10.421504 43 H 11.064670 12.224880 12.327787 11.278526 10.014891 44 H 7.098097 8.256954 8.570630 7.793890 6.557350 45 H 5.425992 6.527674 6.827934 6.109321 4.918588 46 H 6.442098 7.429286 7.308230 6.150775 4.920426 47 H 6.779026 7.935148 8.090048 7.124704 5.812735 48 H 7.832579 8.935468 8.935618 7.822561 6.540381 26 27 28 29 30 26 C 0.000000 27 C 1.395911 0.000000 28 C 2.410304 1.386701 0.000000 29 C 2.829280 2.430473 1.386428 0.000000 30 C 2.445868 2.787276 2.383030 1.391386 0.000000 31 C 1.396727 2.380961 2.724299 2.396730 1.385629 32 H 5.638289 5.629430 6.454820 7.218834 7.226499 33 H 3.163245 3.683951 4.097673 4.094863 3.621597 34 H 3.196219 3.611385 4.996523 5.879398 5.636228 35 H 2.765112 4.043005 5.001110 5.058355 4.105295 36 H 7.302314 8.314190 9.602142 10.032830 9.218689 37 H 8.341789 9.146903 10.517372 11.167268 10.526669 38 H 10.058664 10.634534 12.020275 12.854090 12.391834 39 H 8.150271 8.182504 9.465003 10.601113 10.584259 40 H 5.897488 6.123916 7.462368 8.473586 8.317791 41 H 2.147497 1.082750 2.148322 3.405875 3.869937 42 H 3.913246 3.406977 2.148860 1.084163 2.164793 43 H 3.413056 3.871190 3.380956 2.164690 1.084449 44 H 2.742011 3.991972 4.931931 4.989353 4.054715 45 H 3.462761 4.491335 5.717433 6.141307 5.436162 46 H 3.324129 3.653953 4.733636 5.438519 5.221747 47 H 4.007963 4.727079 5.638553 5.958997 5.404777 48 H 2.666614 3.192120 3.927454 4.234301 3.845797 31 32 33 34 35 31 C 0.000000 32 H 6.485882 0.000000 33 H 3.118428 4.162490 0.000000 34 H 4.435591 5.020110 4.971539 0.000000 35 H 2.833861 7.123858 4.783826 3.479599 0.000000 36 H 7.858928 8.741174 8.550636 5.223975 5.207011 37 H 9.149344 8.377465 9.278903 5.637146 6.817705 38 H 11.045729 9.127297 10.908407 7.027132 8.943014 39 H 9.445617 7.402248 9.505449 5.022531 8.084628 40 H 7.129655 6.475927 7.585997 2.757350 5.630160 41 H 3.369531 5.288580 4.240783 3.171408 4.523046 42 H 3.390734 8.002101 4.862026 6.933427 6.065332 43 H 2.136356 8.015609 4.126208 6.557514 4.577485 44 H 2.809093 5.155181 2.682098 3.643059 2.561365 45 H 4.107627 4.597734 3.789300 2.556660 3.021118 46 H 4.247833 7.419811 6.259214 2.651604 3.062893 47 H 4.427759 8.597277 6.840042 3.881778 2.513497 48 H 3.064318 7.889438 5.745008 3.746689 2.475770 36 37 38 39 40 36 H 0.000000 37 H 2.312879 0.000000 38 H 4.712848 2.457190 0.000000 39 H 6.302131 4.959649 4.305822 0.000000 40 H 4.763121 4.300682 4.958828 2.472910 0.000000 41 H 8.210930 8.808426 10.092377 7.334098 5.433723 42 H 11.095614 12.250378 13.925599 11.576192 9.491760 43 H 9.731311 11.175095 13.144387 11.548670 9.238916 44 H 6.034501 7.109518 9.064462 8.308954 6.115160 45 H 4.830490 5.527195 7.346017 6.681125 4.607142 46 H 5.808968 6.878080 8.454571 6.377213 4.041228 47 H 5.372693 6.965360 8.864418 7.543102 5.155832 48 H 6.703283 8.112592 9.924792 8.087691 5.702720 41 42 43 44 45 41 H 0.000000 42 H 4.291289 0.000000 43 H 4.953930 2.522943 0.000000 44 H 4.477061 5.989578 4.533642 0.000000 45 H 4.567112 7.200578 6.087145 1.772236 0.000000 46 H 3.494834 6.393031 6.056472 4.767275 4.408127 47 H 4.896584 6.872469 5.984035 4.909721 4.823195 48 H 3.556775 5.130746 4.542090 4.415794 4.737550 46 47 48 46 H 0.000000 47 H 1.775401 0.000000 48 H 1.774650 1.771091 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2295883 0.0722156 0.0655257 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2349445278 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-53453.chk" B after Tr= 0.000011 0.000006 -0.000009 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40649283. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 384. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 2762 360. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 384. Iteration 1 A^-1*A deviation from orthogonality is 1.98D-15 for 2818 2697. Error on total polarization charges = 0.00935 SCF Done: E(RAPF) = -1794.20712089 A.U. after 4 cycles NFock= 4 Conv=0.20D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000007 0.000000213 0.000000042 2 9 0.000000194 0.000000852 0.000000406 3 9 -0.000000065 0.000000698 0.000000134 4 8 -0.000000077 0.000000169 -0.000000114 5 7 0.000000446 -0.000000123 0.000000494 6 7 0.000000276 -0.000000323 0.000000475 7 7 0.000000537 -0.000000193 0.000000632 8 7 0.000000021 -0.000000167 -0.000000131 9 7 -0.000000384 -0.000001680 -0.000000813 10 6 0.000000455 -0.000000432 0.000000462 11 6 0.000000455 0.000000128 0.000000602 12 6 0.000000355 0.000000243 0.000000335 13 6 0.000000105 0.000000179 0.000000238 14 6 -0.000000070 0.000000339 -0.000000006 15 6 -0.000000310 0.000000619 -0.000000201 16 6 -0.000000319 0.000000288 -0.000000061 17 6 -0.000000070 -0.000000089 -0.000000221 18 6 -0.000000152 -0.000000221 -0.000000186 19 6 -0.000000534 -0.000001339 -0.000000885 20 6 -0.000000224 -0.000000520 -0.000000470 21 6 -0.000000170 -0.000000790 -0.000000358 22 6 -0.000000261 -0.000001044 -0.000000492 23 6 -0.000000250 -0.000001158 -0.000000601 24 6 -0.000000350 -0.000000911 -0.000000571 25 6 -0.000000320 -0.000000597 -0.000000474 26 6 0.000000176 0.000000495 0.000000227 27 6 0.000000053 0.000000467 0.000000111 28 6 0.000000045 0.000000773 0.000000064 29 6 0.000000145 0.000000942 0.000000424 30 6 0.000000202 0.000000991 0.000000483 31 6 0.000000124 0.000000862 0.000000214 32 1 0.000000501 -0.000000657 0.000000507 33 1 0.000000545 0.000000277 0.000000748 34 1 -0.000000086 -0.000000073 -0.000000115 35 1 0.000000058 0.000000592 0.000000183 36 1 -0.000000152 -0.000000183 -0.000000203 37 1 -0.000000115 -0.000000730 -0.000000269 38 1 -0.000000235 -0.000001211 -0.000000520 39 1 -0.000000430 -0.000000953 -0.000000718 40 1 -0.000000295 -0.000000467 -0.000000480 41 1 -0.000000051 0.000000290 0.000000031 42 1 0.000000157 0.000001135 0.000000424 43 1 0.000000303 0.000001177 0.000000576 44 1 0.000000362 0.000000255 0.000000570 45 1 0.000000248 -0.000000027 0.000000302 46 1 -0.000000301 0.000000435 -0.000000330 47 1 -0.000000314 0.000000689 -0.000000303 48 1 -0.000000239 0.000000780 -0.000000165 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001680 RMS 0.000000498 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000301 RMS 0.000000047 Search for a local minimum. Step number 177 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 177 DE= -4.00D-11 DEPred=-7.52D-12 R= 5.32D+00 Trust test= 5.32D+00 RLast= 5.48D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 0 -1 -1 0 -1 -1 0 0 -1 0 0 -1 -1 -1 -1 0 ITU= 0 -1 0 -1 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 ITU= -1 0 -1 -1 0 -1 -1 0 -1 -1 -1 -1 0 -1 0 0 -1 0 -1 -1 ITU= -1 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 0 ITU= -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 0 -1 -1 Eigenvalues --- 0.00222 0.00286 0.00302 0.00402 0.00504 Eigenvalues --- 0.00813 0.00948 0.01268 0.01473 0.01637 Eigenvalues --- 0.01795 0.01929 0.02049 0.02068 0.02079 Eigenvalues --- 0.02129 0.02143 0.02154 0.02175 0.02186 Eigenvalues --- 0.02195 0.02202 0.02213 0.02229 0.02234 Eigenvalues --- 0.02255 0.02268 0.02290 0.02305 0.02413 Eigenvalues --- 0.02476 0.02502 0.03123 0.04586 0.04694 Eigenvalues --- 0.04884 0.05088 0.05497 0.05563 0.05582 Eigenvalues --- 0.05801 0.06104 0.06284 0.06627 0.07318 Eigenvalues --- 0.07400 0.08459 0.08638 0.09900 0.12600 Eigenvalues --- 0.15078 0.15507 0.15784 0.15944 0.15959 Eigenvalues --- 0.15994 0.16001 0.16002 0.16011 0.16021 Eigenvalues --- 0.16026 0.16121 0.16191 0.16967 0.18637 Eigenvalues --- 0.19119 0.19349 0.20690 0.21998 0.22062 Eigenvalues --- 0.22355 0.22818 0.23015 0.23409 0.23760 Eigenvalues --- 0.23982 0.24477 0.24678 0.24852 0.24981 Eigenvalues --- 0.25087 0.25173 0.25808 0.26404 0.26583 Eigenvalues --- 0.27226 0.28521 0.29405 0.30088 0.31096 Eigenvalues --- 0.32188 0.33623 0.34445 0.34502 0.34532 Eigenvalues --- 0.34671 0.34741 0.34816 0.34997 0.35354 Eigenvalues --- 0.35415 0.35439 0.35466 0.35496 0.35577 Eigenvalues --- 0.35686 0.35982 0.36126 0.36543 0.37110 Eigenvalues --- 0.39627 0.40892 0.41299 0.42137 0.42340 Eigenvalues --- 0.42872 0.44216 0.45320 0.45568 0.46570 Eigenvalues --- 0.46785 0.46879 0.47225 0.47366 0.47549 Eigenvalues --- 0.47935 0.48504 0.49181 0.51298 0.51475 Eigenvalues --- 0.52637 0.53756 0.54057 0.56218 0.59269 Eigenvalues --- 0.65091 0.67583 1.26679 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 177 176 175 174 173 172 171 170 169 168 RFO step: Lambda=-2.66381113D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.21648125D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001543 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28399 -0.00000 0.00000 -0.00000 -0.00000 3.28399 R2 3.24078 -0.00000 0.00000 -0.00000 -0.00000 3.24078 R3 2.56040 0.00000 0.00000 0.00000 0.00000 2.56040 R4 2.54003 -0.00000 0.00000 -0.00000 -0.00000 2.54003 R5 2.65202 -0.00000 0.00000 -0.00000 -0.00000 2.65202 R6 1.84701 0.00000 0.00000 -0.00000 -0.00000 1.84701 R7 2.55187 -0.00000 0.00000 -0.00000 -0.00000 2.55187 R8 2.54375 0.00000 0.00000 0.00000 0.00000 2.54375 R9 2.73198 -0.00000 0.00000 -0.00000 -0.00000 2.73198 R10 2.49770 0.00000 0.00000 0.00000 0.00000 2.49770 R11 2.56659 0.00000 0.00000 0.00000 0.00000 2.56659 R12 2.49785 -0.00000 0.00000 -0.00000 -0.00000 2.49785 R13 2.46561 0.00000 0.00000 0.00000 0.00000 2.46561 R14 2.60519 -0.00000 0.00000 0.00000 0.00000 2.60519 R15 2.19787 0.00000 0.00000 0.00000 0.00000 2.19787 R16 2.04441 0.00000 0.00000 0.00000 0.00000 2.04441 R17 2.04293 -0.00000 0.00000 -0.00000 -0.00000 2.04293 R18 2.93706 0.00000 0.00000 0.00000 0.00000 2.93706 R19 2.06209 -0.00000 0.00000 -0.00000 -0.00000 2.06209 R20 2.06233 -0.00000 0.00000 -0.00000 -0.00000 2.06233 R21 2.95973 0.00000 0.00000 0.00000 0.00000 2.95973 R22 2.88182 0.00000 0.00000 0.00000 0.00000 2.88182 R23 2.89967 0.00000 0.00000 0.00000 0.00000 2.89967 R24 2.84265 -0.00000 0.00000 0.00000 0.00000 2.84265 R25 2.06638 -0.00000 0.00000 -0.00000 -0.00000 2.06638 R26 2.06435 0.00000 0.00000 0.00000 0.00000 2.06435 R27 2.06555 -0.00000 0.00000 -0.00000 -0.00000 2.06555 R28 2.06492 0.00000 0.00000 0.00000 0.00000 2.06492 R29 2.59246 -0.00000 0.00000 0.00000 0.00000 2.59246 R30 2.04197 -0.00000 0.00000 -0.00000 -0.00000 2.04197 R31 2.77702 -0.00000 0.00000 -0.00000 -0.00000 2.77702 R32 2.70086 -0.00000 0.00000 -0.00000 -0.00000 2.70086 R33 2.65142 0.00000 0.00000 0.00000 0.00000 2.65142 R34 2.65026 -0.00000 0.00000 -0.00000 -0.00000 2.65026 R35 2.61765 -0.00000 0.00000 -0.00000 -0.00000 2.61765 R36 2.05050 -0.00000 0.00000 -0.00000 -0.00000 2.05050 R37 2.65080 -0.00000 0.00000 0.00000 0.00000 2.65080 R38 2.04971 -0.00000 0.00000 -0.00000 -0.00000 2.04971 R39 2.64891 -0.00000 0.00000 -0.00000 -0.00000 2.64891 R40 2.61958 -0.00000 0.00000 0.00000 0.00000 2.61958 R41 2.04993 -0.00000 0.00000 -0.00000 -0.00000 2.04993 R42 2.04882 -0.00000 0.00000 -0.00000 -0.00000 2.04882 R43 2.63789 0.00000 0.00000 0.00000 0.00000 2.63789 R44 2.63943 0.00000 0.00000 0.00000 0.00000 2.63943 R45 2.62049 0.00000 0.00000 0.00000 0.00000 2.62049 R46 2.04610 0.00000 0.00000 0.00000 0.00000 2.04610 R47 2.61997 -0.00000 0.00000 -0.00000 -0.00000 2.61997 R48 2.62934 -0.00000 0.00000 0.00000 0.00000 2.62934 R49 2.04877 -0.00000 0.00000 -0.00000 -0.00000 2.04877 R50 2.61846 -0.00000 0.00000 -0.00000 -0.00000 2.61846 R51 2.04931 -0.00000 0.00000 -0.00000 -0.00000 2.04931 A1 1.56409 -0.00000 0.00000 0.00000 0.00000 1.56409 A2 1.85758 0.00000 0.00000 -0.00000 -0.00000 1.85758 A3 1.91338 0.00000 0.00000 0.00000 0.00000 1.91338 A4 2.11061 -0.00000 0.00000 -0.00000 -0.00000 2.11061 A5 2.25878 -0.00000 0.00000 -0.00000 -0.00000 2.25878 A6 1.78734 -0.00000 0.00000 -0.00000 -0.00000 1.78733 A7 1.78476 -0.00000 0.00000 0.00000 0.00000 1.78476 A8 1.96107 -0.00000 0.00000 -0.00000 -0.00000 1.96107 A9 2.01072 0.00000 0.00000 0.00000 0.00000 2.01072 A10 2.12132 -0.00000 0.00000 -0.00000 -0.00000 2.12132 A11 2.15113 0.00000 0.00000 0.00000 0.00000 2.15113 A12 1.92858 -0.00000 0.00000 -0.00000 -0.00000 1.92858 A13 2.14607 0.00000 0.00000 0.00000 0.00000 2.14607 A14 2.20848 0.00000 0.00000 0.00000 0.00000 2.20848 A15 1.96939 -0.00000 0.00000 -0.00000 -0.00000 1.96939 A16 1.89858 0.00000 0.00000 0.00000 0.00000 1.89858 A17 1.85784 0.00000 0.00000 -0.00000 -0.00000 1.85784 A18 1.92835 0.00000 0.00000 0.00000 0.00000 1.92835 A19 1.91199 0.00000 0.00000 -0.00000 -0.00000 1.91199 A20 1.89515 -0.00000 0.00000 -0.00000 -0.00000 1.89515 A21 1.91794 -0.00000 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D121 3.13882 0.00000 0.00000 0.00000 0.00000 3.13882 D122 -0.00061 0.00000 0.00000 0.00000 0.00000 -0.00061 D123 -0.00349 0.00000 0.00000 0.00000 0.00000 -0.00349 D124 3.14026 0.00000 0.00000 0.00000 0.00000 3.14026 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000099 0.000006 NO RMS Displacement 0.000015 0.000004 NO Predicted change in Energy=-5.600187D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965006 7.977805 6.696179 2 9 0 -2.000555 10.814035 2.790445 3 9 0 2.384592 9.355874 -0.047431 4 8 0 1.084285 8.430108 4.473323 5 7 0 1.112234 11.209731 5.093614 6 7 0 2.117111 10.937276 5.953586 7 7 0 2.694600 12.634670 4.573019 8 7 0 -0.488045 7.380430 6.491699 9 7 0 3.764725 4.202469 11.976112 10 6 0 3.038856 11.816497 5.600998 11 6 0 1.474418 12.219246 4.280177 12 6 0 -0.110568 10.438700 5.111384 13 6 0 -0.053999 9.196426 4.179093 14 6 0 -1.351653 8.342117 4.377332 15 6 0 -1.365908 7.116379 3.454369 16 6 0 -1.473552 7.894171 5.808172 17 6 0 -2.183211 7.277919 8.052647 18 6 0 -0.863215 7.031636 7.771603 19 6 0 2.980869 4.684905 11.265097 20 6 0 0.124511 6.436284 8.682369 21 6 0 -0.109843 6.366561 10.063973 22 6 0 0.820459 5.791100 10.913779 23 6 0 2.016713 5.277022 10.391875 24 6 0 2.266429 5.348594 9.014411 25 6 0 1.326446 5.923439 8.173222 26 6 0 0.067773 9.647530 2.727445 27 6 0 1.184456 9.289982 1.969985 28 6 0 1.297013 9.716447 0.655299 29 6 0 0.330567 10.498859 0.042114 30 6 0 -0.788110 10.862855 0.785097 31 6 0 -0.898399 10.436320 2.098821 32 1 0 3.991817 11.872387 6.110069 33 1 0 0.826379 12.616673 3.511538 34 1 0 0.907645 7.989445 5.327673 35 1 0 -2.211412 8.975230 4.141368 36 1 0 -2.733404 7.070022 8.959113 37 1 0 -1.019837 6.780951 10.485378 38 1 0 0.631566 5.744512 11.980850 39 1 0 3.191768 4.951530 8.610887 40 1 0 1.515264 5.972362 7.106721 41 1 0 1.959306 8.679500 2.416378 42 1 0 0.452555 10.813419 -0.988216 43 1 0 -1.576567 11.472911 0.358251 44 1 0 -0.940310 11.089424 4.830621 45 1 0 -0.256495 10.114575 6.143208 46 1 0 -0.483926 6.497376 3.634077 47 1 0 -2.259253 6.513442 3.636410 48 1 0 -1.368447 7.423869 2.405820 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.922309 0.000000 3 F 8.717428 5.423033 0.000000 4 O 4.641382 4.246343 4.794274 0.000000 5 N 5.444028 3.892380 5.611241 2.848130 0.000000 6 N 5.927717 5.193826 6.211649 3.089304 1.350393 7 N 7.630553 5.341981 5.674078 4.503487 2.192111 8 N 2.556170 5.270352 7.410441 2.765481 4.379393 9 N 9.349873 12.701485 13.154008 9.019397 10.173799 10 C 7.209808 5.856603 6.195762 4.069353 2.082660 11 C 6.598134 4.033529 5.268349 3.814063 1.346097 12 C 4.088447 3.016568 5.831955 2.422651 1.445700 13 C 4.036672 2.886881 4.882178 1.403391 2.499969 14 C 2.848277 3.008266 5.879265 2.439416 3.847988 15 C 3.715979 3.810018 5.598588 2.961013 5.058047 16 C 1.737810 4.232022 7.163095 2.934549 4.264952 17 C 1.714949 6.342574 9.528588 4.981528 5.922413 18 C 2.543481 6.357045 8.779956 4.077638 5.341395 19 C 8.189727 11.584496 12.253440 7.984470 9.173458 20 C 3.983259 7.641687 9.478469 4.755267 6.053144 21 C 4.700010 8.732641 10.835068 6.077790 7.046576 22 C 6.074502 9.958742 11.631949 6.965158 7.957449 23 C 6.765347 10.226373 11.213897 6.770571 8.005416 24 C 6.297211 9.317508 9.909048 5.613792 7.145470 25 C 4.981831 7.997572 8.971088 4.475632 6.121663 26 C 5.266553 2.375434 3.626658 2.358708 3.021610 27 C 6.424698 3.624940 2.348326 2.648796 3.667112 28 C 7.594729 4.078909 1.344125 4.034505 4.686435 29 C 7.841753 3.617567 2.352329 4.948074 5.160814 30 C 6.928440 2.343892 3.609727 4.798660 4.721753 31 C 5.608106 1.354903 4.068389 3.687030 3.689119 32 H 7.994290 6.931705 6.843304 4.793951 3.124786 33 H 6.784956 3.429436 5.072188 4.303357 2.136391 34 H 4.107356 4.782621 5.739359 0.977393 3.235256 35 H 2.844261 2.291431 6.230103 3.356930 4.116600 36 H 2.449199 7.253079 10.608338 6.045402 6.846036 37 H 4.424270 8.742972 11.364877 6.579654 7.295953 38 H 6.771313 10.820890 12.680480 7.986259 8.805321 39 H 7.122522 9.757394 9.747628 5.801847 7.474005 40 H 4.925765 7.377874 7.961518 3.627815 5.625395 41 H 6.561853 4.514052 2.590116 2.249196 3.779841 42 H 8.875266 4.505112 2.596590 5.992301 6.130326 43 H 7.369726 2.555279 4.509679 5.768241 5.451842 44 H 4.154741 2.315659 6.152688 3.361341 2.072819 45 H 3.493936 3.843437 6.773107 2.724635 2.043143 46 H 4.209976 4.652464 5.472925 2.626608 5.185003 47 H 3.464770 4.390636 6.573842 3.943764 5.962005 48 H 4.611184 3.469975 4.882252 3.361990 5.264101 6 7 8 9 10 6 N 0.000000 7 N 2.262876 0.000000 8 N 4.441572 6.435651 0.000000 9 N 9.183848 11.271778 7.633103 0.000000 10 C 1.321727 1.358182 5.736817 9.957027 0.000000 11 C 2.203814 1.321808 5.670646 11.346436 2.086681 12 C 2.433194 3.602927 3.376504 10.051515 3.472307 13 C 3.300470 4.419445 2.972269 10.015775 4.295618 14 C 4.609962 5.902242 2.478146 10.052634 5.731077 15 C 5.742540 6.941948 3.172655 10.365055 6.789777 16 C 4.708980 6.432062 1.304747 8.894475 5.982423 17 C 6.024095 8.037140 2.306654 7.760793 7.340249 18 C 5.238469 7.367698 1.378609 6.862937 6.544661 19 C 8.249264 10.395414 6.487260 1.163064 9.107414 20 C 5.628112 7.868425 2.462858 5.393499 6.850909 21 C 6.538046 8.792308 3.732574 4.832375 7.715845 22 C 7.264155 9.515886 4.877801 3.510128 8.333807 23 C 7.193537 9.404978 5.090139 2.592299 8.170803 24 C 6.373720 8.543781 4.252007 3.511433 7.354033 25 C 5.539901 7.737825 2.871014 4.834140 6.654083 26 C 4.033760 4.385130 4.429253 11.351386 4.667875 27 C 4.410499 4.499251 5.185513 11.517949 4.796491 28 C 5.498620 5.081122 6.535057 12.831771 5.648377 29 C 6.191079 5.538902 7.210539 13.923300 6.322356 30 C 5.929514 5.442145 6.691983 13.795936 6.224789 31 C 4.919703 4.885084 5.366957 12.576426 5.447211 32 H 2.100819 2.150900 6.355508 9.658658 1.081856 33 H 3.232641 2.148794 6.166629 12.291531 3.146614 34 H 3.247196 5.033967 1.916718 8.167364 4.388974 35 H 5.086244 6.135697 3.322264 10.948821 6.145619 36 H 6.893210 8.925601 3.350540 7.716918 8.192982 37 H 6.903088 9.111479 4.073284 5.635858 8.104745 38 H 8.093180 10.325035 5.836140 3.492077 9.130530 39 H 6.636663 8.693803 4.891987 3.494868 7.497373 40 H 5.132476 7.224737 2.524709 5.648324 6.224344 41 H 4.199321 4.564551 4.928017 10.709428 4.598694 42 H 7.139657 6.266662 8.283675 14.924775 7.149325 43 H 6.725915 6.112022 7.453353 14.709297 6.993323 44 H 3.260679 3.958120 4.089054 10.982966 4.117751 45 H 2.519286 4.186327 2.765973 9.227457 3.748316 46 H 5.644309 6.975027 2.990954 9.638836 6.676212 47 H 6.640194 7.930153 3.470090 10.544170 7.749320 48 H 6.089317 6.953959 4.179880 11.327725 6.994902 11 12 13 14 15 11 C 0.000000 12 C 2.524565 0.000000 13 C 3.388763 1.554224 0.000000 14 C 4.798775 2.544560 1.566221 0.000000 15 C 5.898191 3.919107 2.563772 1.534438 0.000000 16 C 5.452666 2.969489 2.522874 1.504267 2.481318 17 C 7.212939 4.789302 4.818571 3.915603 4.673140 18 C 6.675768 4.387634 4.271682 3.671104 4.347228 19 C 10.383871 8.973924 8.931724 8.921169 9.263585 20 C 7.392171 5.369034 5.284859 4.934025 5.478673 21 C 8.379505 6.411744 6.530166 6.146772 6.769549 22 C 9.260312 7.492315 7.597164 7.345127 7.885389 23 C 9.265064 7.684519 7.632053 7.544231 7.934378 24 C 8.381295 6.840535 6.600795 6.599560 6.872627 25 C 7.403707 5.641582 5.345198 5.237461 5.562324 26 C 3.317130 2.518118 1.524994 2.537912 2.998430 27 C 3.741878 3.586785 2.534301 3.622929 3.665010 28 C 4.408538 4.728596 3.809564 4.770507 4.656854 29 C 4.714797 5.088783 4.354173 5.125965 5.095359 30 C 4.378860 4.399515 3.851638 4.424461 4.636265 31 C 3.683396 3.113875 2.564738 3.127737 3.616363 32 H 3.131471 4.458967 5.220925 6.634595 7.640522 33 H 1.081069 2.860235 3.594271 4.874961 5.921370 34 H 4.394279 2.661276 1.923745 2.476278 3.072548 35 H 4.912052 2.737923 2.169051 1.093480 2.154571 36 H 8.130972 5.747372 5.877873 4.951785 5.672248 37 H 8.619795 6.563971 6.821773 6.313126 7.047507 38 H 10.096184 8.353187 8.558803 8.276122 8.864130 39 H 8.632731 7.298013 6.942258 7.075433 7.214476 40 H 6.856718 5.154889 4.629058 4.613515 4.790574 41 H 4.029723 3.826516 2.725395 3.862851 3.818091 42 H 5.547659 6.136989 5.438046 6.176698 6.058999 43 H 5.024642 5.080454 4.701003 5.099556 5.348803 44 H 2.722205 1.091211 2.189402 2.814671 4.226144 45 H 3.300998 1.091336 2.177555 2.731171 4.177299 46 H 6.082133 4.225620 2.786889 2.169895 1.092406 47 H 6.849156 4.711693 3.515118 2.171810 1.093040 48 H 5.881389 4.241644 2.830941 2.174930 1.092708 16 17 18 19 20 16 C 0.000000 17 C 2.433321 0.000000 18 C 2.229695 1.371871 0.000000 19 C 7.740755 6.611450 5.699879 0.000000 20 C 3.597256 2.535839 1.469538 4.230437 0.000000 21 C 4.722832 3.029003 2.502969 3.717952 1.403073 22 C 5.979349 4.406670 3.774514 2.452439 2.424829 23 C 6.327856 5.207201 4.270654 1.429236 2.801201 24 C 5.545033 4.944349 3.764555 2.452855 2.425106 25 C 4.161399 3.763888 2.486768 3.718974 1.402459 26 C 3.865336 6.248180 5.757878 10.295886 6.765828 27 C 4.872881 7.237980 6.553766 10.527722 7.370426 28 C 6.127709 8.531068 7.906742 11.862529 8.750319 29 C 6.579260 8.992340 8.555218 12.914392 9.549920 30 C 5.874879 8.222856 7.968384 12.735881 9.099138 31 C 4.533498 6.861070 6.616159 11.495569 7.771083 32 H 6.766654 7.938118 7.054424 8.902597 7.150105 33 H 5.732908 7.627686 7.224647 11.299223 8.088716 34 H 2.431061 4.181524 3.166408 7.104312 3.778835 35 H 2.119283 4.263773 4.332874 9.803784 5.702935 36 H 3.492116 1.080562 2.215685 6.607515 2.940389 37 H 4.829220 2.742005 2.729825 4.583341 2.163138 38 H 6.866914 5.070018 4.648529 2.674751 3.408171 39 H 6.187048 5.883377 4.634019 2.675892 3.408471 40 H 3.783200 4.034597 2.687246 4.593216 2.152228 41 H 4.889328 7.133891 6.273796 9.762183 6.903705 42 H 7.643480 10.059037 9.631592 13.931788 10.620129 43 H 6.520707 8.784628 8.671308 13.631087 9.876852 44 H 3.383725 5.143328 5.012082 9.889185 6.133638 45 H 2.554147 3.924895 3.538967 8.136067 4.485791 46 H 2.767144 4.797976 4.189082 8.574515 5.085192 47 H 2.690779 4.482562 4.395141 9.433943 5.581217 48 H 3.436310 5.707170 5.403770 10.242327 6.526815 21 22 23 24 25 21 C 0.000000 22 C 1.385203 0.000000 23 C 2.411816 1.402741 0.000000 24 C 2.790074 2.427806 1.401745 0.000000 25 C 2.415414 2.790016 2.411793 1.386223 0.000000 26 C 8.038715 9.080454 9.035662 7.927223 6.716368 27 C 8.702543 9.610729 9.366149 8.144270 7.059315 28 C 10.085838 10.994174 10.725082 9.481174 8.420626 29 C 10.849309 11.857322 11.714445 10.524966 9.383025 30 C 10.333163 11.441171 11.461185 10.366238 9.135293 31 C 8.979332 10.111183 10.192693 9.150217 7.887609 32 H 7.922822 8.373481 8.107635 7.346567 6.837455 33 H 9.103561 10.068846 10.130470 9.229319 8.171949 34 H 5.108970 6.003741 5.850933 4.734177 3.541317 35 H 6.804337 8.074434 8.403727 7.546529 6.171363 36 H 2.932345 4.252800 5.275535 5.288167 4.291231 37 H 1.085076 2.133078 3.389864 3.874911 3.403885 38 H 2.147336 1.084662 2.159171 3.410175 3.874649 39 H 3.874843 3.410468 2.158384 1.084778 2.148391 40 H 3.397309 3.874184 3.395171 2.143039 1.084191 41 H 8.253289 9.046859 8.671143 7.397520 6.413863 42 H 11.926513 12.923487 12.751657 11.541533 10.421494 43 H 11.064679 12.224887 12.327786 11.278518 10.014884 44 H 7.098104 8.256958 8.570621 7.793870 6.557330 45 H 5.426003 6.527680 6.827925 6.109298 4.918565 46 H 6.442097 7.429287 7.308235 6.150784 4.920436 47 H 6.779019 7.935143 8.090051 7.124715 5.812745 48 H 7.832579 8.935469 8.935622 7.822567 6.540387 26 27 28 29 30 26 C 0.000000 27 C 1.395911 0.000000 28 C 2.410304 1.386701 0.000000 29 C 2.829280 2.430473 1.386428 0.000000 30 C 2.445868 2.787276 2.383030 1.391386 0.000000 31 C 1.396728 2.380961 2.724299 2.396730 1.385629 32 H 5.638284 5.629421 6.454809 7.218823 7.226492 33 H 3.163241 3.683948 4.097670 4.094859 3.621592 34 H 3.196218 3.611383 4.996520 5.879397 5.636228 35 H 2.765113 4.043006 5.001112 5.058358 4.105299 36 H 7.302316 8.314190 9.602143 10.032831 9.218692 37 H 8.341803 9.146915 10.517384 11.167282 10.526685 38 H 10.058673 10.634541 12.020282 12.854098 12.391845 39 H 8.150255 8.182485 9.464984 10.601095 10.584243 40 H 5.897469 6.123895 7.462349 8.473568 8.317776 41 H 2.147496 1.082750 2.148322 3.405875 3.869937 42 H 3.913246 3.406977 2.148860 1.084163 2.164793 43 H 3.413056 3.871190 3.380956 2.164689 1.084449 44 H 2.742014 3.991975 4.931936 4.989359 4.054722 45 H 3.462761 4.491334 5.717432 6.141308 5.436165 46 H 3.324127 3.653949 4.733632 5.438516 5.221745 47 H 4.007964 4.727079 5.638554 5.959000 5.404780 48 H 2.666615 3.192122 3.927456 4.234302 3.845798 31 32 33 34 35 31 C 0.000000 32 H 6.485878 0.000000 33 H 3.118424 4.162490 0.000000 34 H 4.435592 5.020109 4.971538 0.000000 35 H 2.833864 7.123858 4.783823 3.479599 0.000000 36 H 7.858932 8.741188 8.550641 5.223977 5.207010 37 H 9.149361 8.377513 9.278934 5.637159 6.817710 38 H 11.045739 9.127334 10.908428 7.027141 8.943016 39 H 9.445602 7.402192 9.505412 5.022514 8.084623 40 H 7.129639 6.475873 7.585959 2.757325 5.630156 41 H 3.369531 5.288571 4.240782 3.171404 4.523045 42 H 3.390734 8.002089 4.862021 6.933425 6.065335 43 H 2.136356 8.015602 4.126203 6.557514 4.577490 44 H 2.809099 5.155181 2.682100 3.643058 2.561365 45 H 4.107630 4.597734 3.789301 2.556657 3.021121 46 H 4.247832 7.419808 6.259209 2.651604 3.062893 47 H 4.427762 8.597276 6.840040 3.881778 2.513498 48 H 3.064319 7.889436 5.745005 3.746691 2.475770 36 37 38 39 40 36 H 0.000000 37 H 2.312868 0.000000 38 H 4.712844 2.457189 0.000000 39 H 6.302138 4.959649 4.305822 0.000000 40 H 4.763129 4.300683 4.958828 2.472909 0.000000 41 H 8.210927 8.808436 10.092382 7.334076 5.433700 42 H 11.095616 12.250391 13.925607 11.576175 9.491743 43 H 9.731316 11.175112 13.144398 11.548655 9.238902 44 H 6.034503 7.109538 9.064472 8.308925 6.115129 45 H 4.830497 5.527221 7.346031 6.681092 4.607105 46 H 5.808965 6.878076 8.454569 6.377226 4.041244 47 H 5.372687 6.965348 8.864410 7.543117 5.155851 48 H 6.703279 8.112590 9.924791 8.087699 5.702730 41 42 43 44 45 41 H 0.000000 42 H 4.291289 0.000000 43 H 4.953930 2.522943 0.000000 44 H 4.477062 5.989584 4.533650 0.000000 45 H 4.567108 7.200579 6.087150 1.772236 0.000000 46 H 3.494830 6.393028 6.056471 4.767275 4.408127 47 H 4.896583 6.872472 5.984039 4.909722 4.823197 48 H 3.556776 5.130748 4.542091 4.415796 4.737552 46 47 48 46 H 0.000000 47 H 1.775401 0.000000 48 H 1.774650 1.771091 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2295882 0.0722157 0.0655256 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2351169697 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-53453.chk" B after Tr= -0.000009 -0.000005 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= 40649283. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 202. Iteration 1 A*A^-1 deviation from orthogonality is 2.73D-15 for 1362 733. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 202. Iteration 1 A^-1*A deviation from orthogonality is 2.14D-15 for 2849 2420. Error on total polarization charges = 0.00935 SCF Done: E(RAPF) = -1794.20712089 A.U. after 3 cycles NFock= 3 Conv=0.50D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000006 0.000000262 -0.000000052 2 9 0.000000365 0.000000753 0.000000496 3 9 0.000000031 0.000000688 0.000000042 4 8 -0.000000022 -0.000000004 0.000000040 5 7 0.000000221 0.000000062 0.000000394 6 7 0.000000470 -0.000000387 0.000000384 7 7 0.000000532 -0.000000214 0.000000731 8 7 -0.000000189 0.000000007 -0.000000250 9 7 -0.000000452 -0.000001658 -0.000000869 10 6 0.000000502 -0.000000333 0.000000511 11 6 0.000000597 0.000000018 0.000000632 12 6 0.000000178 -0.000000001 0.000000341 13 6 0.000000047 0.000000370 0.000000002 14 6 -0.000000031 0.000000496 0.000000035 15 6 -0.000000215 0.000000598 -0.000000221 16 6 -0.000000059 0.000000170 -0.000000133 17 6 -0.000000155 -0.000000101 -0.000000138 18 6 -0.000000175 -0.000000305 -0.000000155 19 6 -0.000000416 -0.000001386 -0.000000780 20 6 -0.000000194 -0.000000556 -0.000000322 21 6 -0.000000178 -0.000000754 -0.000000353 22 6 -0.000000157 -0.000001073 -0.000000526 23 6 -0.000000363 -0.000001114 -0.000000620 24 6 -0.000000368 -0.000000927 -0.000000567 25 6 -0.000000253 -0.000000662 -0.000000483 26 6 0.000000053 0.000000550 0.000000116 27 6 -0.000000070 0.000000552 0.000000164 28 6 0.000000053 0.000000655 0.000000341 29 6 0.000000158 0.000000994 0.000000246 30 6 0.000000161 0.000001015 0.000000465 31 6 0.000000198 0.000000689 0.000000598 32 1 0.000000470 -0.000000626 0.000000505 33 1 0.000000523 0.000000275 0.000000724 34 1 -0.000000072 -0.000000045 -0.000000105 35 1 0.000000028 0.000000601 0.000000123 36 1 -0.000000094 -0.000000197 -0.000000155 37 1 -0.000000122 -0.000000681 -0.000000283 38 1 -0.000000217 -0.000001197 -0.000000518 39 1 -0.000000446 -0.000000977 -0.000000713 40 1 -0.000000339 -0.000000465 -0.000000508 41 1 -0.000000076 0.000000347 -0.000000063 42 1 0.000000157 0.000001149 0.000000371 43 1 0.000000264 0.000001199 0.000000564 44 1 0.000000347 0.000000327 0.000000447 45 1 0.000000242 -0.000000047 0.000000311 46 1 -0.000000361 0.000000449 -0.000000350 47 1 -0.000000344 0.000000694 -0.000000286 48 1 -0.000000234 0.000000788 -0.000000131 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001658 RMS 0.000000498 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000314 RMS 0.000000048 Search for a local minimum. Step number 178 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 178 DE= 7.73D-12 DEPred=-5.60D-12 R=-1.38D+00 Trust test=-1.38D+00 RLast= 4.66D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 0 -1 -1 0 -1 -1 0 0 -1 0 0 -1 -1 -1 -1 ITU= 0 0 -1 0 -1 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 ITU= 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 -1 -1 0 -1 0 0 -1 0 -1 ITU= -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 ITU= 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 0 -1 Eigenvalues --- 0.00222 0.00286 0.00302 0.00402 0.00504 Eigenvalues --- 0.00813 0.00948 0.01268 0.01473 0.01637 Eigenvalues --- 0.01795 0.01929 0.02049 0.02068 0.02079 Eigenvalues --- 0.02129 0.02143 0.02154 0.02175 0.02186 Eigenvalues --- 0.02195 0.02202 0.02213 0.02229 0.02234 Eigenvalues --- 0.02255 0.02268 0.02290 0.02305 0.02413 Eigenvalues --- 0.02476 0.02502 0.03123 0.04586 0.04694 Eigenvalues --- 0.04884 0.05088 0.05497 0.05563 0.05582 Eigenvalues --- 0.05801 0.06104 0.06284 0.06627 0.07318 Eigenvalues --- 0.07400 0.08459 0.08638 0.09900 0.12600 Eigenvalues --- 0.15078 0.15507 0.15784 0.15944 0.15959 Eigenvalues --- 0.15994 0.16001 0.16002 0.16011 0.16021 Eigenvalues --- 0.16026 0.16121 0.16191 0.16967 0.18637 Eigenvalues --- 0.19119 0.19349 0.20690 0.21998 0.22062 Eigenvalues --- 0.22355 0.22818 0.23015 0.23409 0.23760 Eigenvalues --- 0.23982 0.24477 0.24678 0.24852 0.24981 Eigenvalues --- 0.25087 0.25173 0.25808 0.26404 0.26583 Eigenvalues --- 0.27226 0.28521 0.29405 0.30088 0.31096 Eigenvalues --- 0.32188 0.33623 0.34445 0.34502 0.34532 Eigenvalues --- 0.34671 0.34741 0.34816 0.34997 0.35354 Eigenvalues --- 0.35415 0.35439 0.35466 0.35496 0.35577 Eigenvalues --- 0.35686 0.35982 0.36126 0.36543 0.37110 Eigenvalues --- 0.39627 0.40892 0.41299 0.42137 0.42340 Eigenvalues --- 0.42872 0.44216 0.45320 0.45568 0.46570 Eigenvalues --- 0.46785 0.46879 0.47225 0.47366 0.47549 Eigenvalues --- 0.47935 0.48504 0.49181 0.51298 0.51475 Eigenvalues --- 0.52637 0.53756 0.54057 0.56218 0.59269 Eigenvalues --- 0.65091 0.67583 1.26679 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 178 177 176 175 174 173 172 171 170 169 RFO step: Lambda=-2.99113537D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.21648123D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001725 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28399 -0.00000 0.00000 0.00000 0.00000 3.28399 R2 3.24078 0.00000 0.00000 0.00000 0.00000 3.24078 R3 2.56040 -0.00000 0.00000 -0.00000 -0.00000 2.56039 R4 2.54003 0.00000 0.00000 0.00000 0.00000 2.54003 R5 2.65202 0.00000 0.00000 0.00000 0.00000 2.65202 R6 1.84701 -0.00000 0.00000 0.00000 0.00000 1.84701 R7 2.55187 0.00000 0.00000 0.00000 0.00000 2.55187 R8 2.54375 -0.00000 0.00000 -0.00000 -0.00000 2.54375 R9 2.73198 0.00000 0.00000 0.00000 0.00000 2.73198 R10 2.49770 0.00000 0.00000 -0.00000 -0.00000 2.49770 R11 2.56659 -0.00000 0.00000 -0.00000 -0.00000 2.56659 R12 2.49785 -0.00000 0.00000 0.00000 0.00000 2.49785 R13 2.46561 -0.00000 0.00000 -0.00000 -0.00000 2.46561 R14 2.60519 0.00000 0.00000 0.00000 0.00000 2.60519 R15 2.19787 -0.00000 0.00000 -0.00000 -0.00000 2.19787 R16 2.04441 -0.00000 0.00000 -0.00000 -0.00000 2.04441 R17 2.04293 -0.00000 0.00000 0.00000 0.00000 2.04293 R18 2.93706 -0.00000 0.00000 -0.00000 -0.00000 2.93706 R19 2.06209 0.00000 0.00000 0.00000 0.00000 2.06209 R20 2.06233 0.00000 0.00000 0.00000 0.00000 2.06233 R21 2.95973 -0.00000 0.00000 -0.00000 -0.00000 2.95973 R22 2.88182 -0.00000 0.00000 -0.00000 -0.00000 2.88182 R23 2.89967 -0.00000 0.00000 -0.00000 -0.00000 2.89967 R24 2.84265 -0.00000 0.00000 -0.00000 -0.00000 2.84265 R25 2.06638 0.00000 0.00000 0.00000 0.00000 2.06638 R26 2.06435 -0.00000 0.00000 -0.00000 -0.00000 2.06435 R27 2.06555 0.00000 0.00000 0.00000 0.00000 2.06555 R28 2.06492 -0.00000 0.00000 -0.00000 -0.00000 2.06492 R29 2.59246 0.00000 0.00000 -0.00000 -0.00000 2.59246 R30 2.04197 0.00000 0.00000 0.00000 0.00000 2.04197 R31 2.77702 0.00000 0.00000 0.00000 0.00000 2.77702 R32 2.70086 -0.00000 0.00000 0.00000 0.00000 2.70086 R33 2.65142 -0.00000 0.00000 -0.00000 -0.00000 2.65142 R34 2.65026 0.00000 0.00000 0.00000 0.00000 2.65026 R35 2.61765 0.00000 0.00000 0.00000 0.00000 2.61765 R36 2.05050 0.00000 0.00000 0.00000 0.00000 2.05050 R37 2.65080 -0.00000 0.00000 -0.00000 -0.00000 2.65080 R38 2.04971 -0.00000 0.00000 -0.00000 -0.00000 2.04971 R39 2.64891 -0.00000 0.00000 0.00000 0.00000 2.64891 R40 2.61958 -0.00000 0.00000 -0.00000 -0.00000 2.61958 R41 2.04993 -0.00000 0.00000 -0.00000 -0.00000 2.04993 R42 2.04882 0.00000 0.00000 0.00000 0.00000 2.04882 R43 2.63789 -0.00000 0.00000 -0.00000 -0.00000 2.63789 R44 2.63943 -0.00000 0.00000 -0.00000 -0.00000 2.63943 R45 2.62049 -0.00000 0.00000 -0.00000 -0.00000 2.62049 R46 2.04610 -0.00000 0.00000 -0.00000 -0.00000 2.04610 R47 2.61997 0.00000 0.00000 0.00000 0.00000 2.61997 R48 2.62934 0.00000 0.00000 0.00000 0.00000 2.62934 R49 2.04877 0.00000 0.00000 0.00000 0.00000 2.04877 R50 2.61846 0.00000 0.00000 0.00000 0.00000 2.61846 R51 2.04931 0.00000 0.00000 0.00000 0.00000 2.04931 A1 1.56409 0.00000 0.00000 0.00000 0.00000 1.56409 A2 1.85758 0.00000 0.00000 0.00000 0.00000 1.85758 A3 1.91338 -0.00000 0.00000 -0.00000 -0.00000 1.91338 A4 2.11061 0.00000 0.00000 0.00000 0.00000 2.11061 A5 2.25878 0.00000 0.00000 0.00000 0.00000 2.25878 A6 1.78733 0.00000 0.00000 0.00000 0.00000 1.78733 A7 1.78476 0.00000 0.00000 -0.00000 -0.00000 1.78476 A8 1.96107 0.00000 0.00000 0.00000 0.00000 1.96107 A9 2.01072 -0.00000 0.00000 -0.00000 -0.00000 2.01072 A10 2.12132 0.00000 0.00000 0.00000 0.00000 2.12132 A11 2.15113 0.00000 0.00000 -0.00000 -0.00000 2.15113 A12 1.92858 0.00000 0.00000 0.00000 0.00000 1.92858 A13 2.14607 -0.00000 0.00000 -0.00000 -0.00000 2.14607 A14 2.20848 -0.00000 0.00000 -0.00000 -0.00000 2.20848 A15 1.96939 0.00000 0.00000 0.00000 0.00000 1.96939 A16 1.89858 -0.00000 0.00000 -0.00000 -0.00000 1.89858 A17 1.85784 -0.00000 0.00000 0.00000 0.00000 1.85784 A18 1.92835 -0.00000 0.00000 -0.00000 -0.00000 1.92835 A19 1.91199 -0.00000 0.00000 0.00000 0.00000 1.91199 A20 1.89515 0.00000 0.00000 0.00000 0.00000 1.89515 A21 1.91794 0.00000 0.00000 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2.09597 A59 2.09304 0.00000 0.00000 0.00000 0.00000 2.09304 A60 2.09057 0.00000 0.00000 -0.00000 -0.00000 2.09057 A61 2.09303 0.00000 0.00000 -0.00000 -0.00000 2.09303 A62 2.09958 -0.00000 0.00000 0.00000 0.00000 2.09958 A63 2.10886 -0.00000 0.00000 -0.00000 -0.00000 2.10886 A64 2.08274 -0.00000 0.00000 -0.00000 -0.00000 2.08274 A65 2.09156 0.00000 0.00000 0.00000 0.00000 2.09156 A66 2.09976 0.00000 0.00000 0.00000 0.00000 2.09976 A67 2.14152 -0.00000 0.00000 -0.00000 -0.00000 2.14152 A68 2.04182 0.00000 0.00000 0.00000 0.00000 2.04182 A69 2.09510 -0.00000 0.00000 -0.00000 -0.00000 2.09510 A70 2.08655 0.00000 0.00000 0.00000 0.00000 2.08655 A71 2.10154 -0.00000 0.00000 -0.00000 -0.00000 2.10154 A72 2.07013 0.00000 0.00000 0.00000 0.00000 2.07013 A73 2.07623 -0.00000 0.00000 -0.00000 -0.00000 2.07623 A74 2.13682 -0.00000 0.00000 0.00000 0.00000 2.13682 A75 2.06226 -0.00000 0.00000 -0.00000 -0.00000 2.06226 A76 2.10090 0.00000 0.00000 0.00000 0.00000 2.10090 A77 2.12003 0.00000 0.00000 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0.00008 -0.00000 0.00000 -0.00000 -0.00000 0.00008 D104 3.14111 -0.00000 0.00000 -0.00000 -0.00000 3.14111 D105 -0.01083 0.00000 0.00000 0.00000 0.00000 -0.01083 D106 3.12856 0.00000 0.00000 0.00000 0.00000 3.12856 D107 -3.13886 0.00000 0.00000 0.00000 0.00000 -3.13885 D108 0.00054 0.00000 0.00000 0.00000 0.00000 0.00054 D109 3.14109 -0.00000 0.00000 -0.00000 -0.00000 3.14109 D110 -0.00063 0.00000 0.00000 0.00000 0.00000 -0.00063 D111 0.00006 -0.00000 0.00000 -0.00000 -0.00000 0.00006 D112 3.14153 0.00000 0.00000 -0.00000 -0.00000 3.14153 D113 -3.14116 0.00000 0.00000 0.00000 0.00000 -3.14116 D114 0.00016 0.00000 0.00000 0.00000 0.00000 0.00016 D115 0.00055 0.00000 0.00000 0.00000 0.00000 0.00055 D116 -3.14131 -0.00000 0.00000 0.00000 0.00000 -3.14131 D117 0.00006 -0.00000 0.00000 -0.00000 -0.00000 0.00006 D118 -3.14080 -0.00000 0.00000 -0.00000 -0.00000 -3.14080 D119 -3.14126 0.00000 0.00000 -0.00000 -0.00000 -3.14126 D120 0.00106 0.00000 0.00000 -0.00000 -0.00000 0.00106 D121 3.13882 -0.00000 0.00000 -0.00000 -0.00000 3.13882 D122 -0.00061 -0.00000 0.00000 -0.00000 -0.00000 -0.00061 D123 -0.00349 -0.00000 0.00000 -0.00000 -0.00000 -0.00349 D124 3.14026 -0.00000 0.00000 -0.00000 -0.00000 3.14026 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000111 0.000006 NO RMS Displacement 0.000017 0.000004 NO Predicted change in Energy=-6.625578D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965001 7.977810 6.696178 2 9 0 -2.000556 10.814028 2.790446 3 9 0 2.384595 9.355883 -0.047432 4 8 0 1.084289 8.430111 4.473325 5 7 0 1.112228 11.209735 5.093616 6 7 0 2.117103 10.937283 5.953591 7 7 0 2.694590 12.634682 4.573028 8 7 0 -0.488042 7.380427 6.491697 9 7 0 3.764718 4.202454 11.976110 10 6 0 3.038845 11.816509 5.601008 11 6 0 1.474411 12.219252 4.280181 12 6 0 -0.110572 10.438700 5.111381 13 6 0 -0.053997 9.196426 4.179092 14 6 0 -1.351648 8.342113 4.377329 15 6 0 -1.365898 7.116374 3.454368 16 6 0 -1.473548 7.894169 5.808170 17 6 0 -2.183207 7.277926 8.052648 18 6 0 -0.863212 7.031637 7.771602 19 6 0 2.980864 4.684894 11.265096 20 6 0 0.124513 6.436284 8.682369 21 6 0 -0.109829 6.366588 10.063976 22 6 0 0.820472 5.791124 10.913782 23 6 0 2.016710 5.277014 10.391875 24 6 0 2.266414 5.348559 9.014406 25 6 0 1.326434 5.923408 8.173218 26 6 0 0.067775 9.647529 2.727444 27 6 0 1.184459 9.289986 1.969984 28 6 0 1.297014 9.716452 0.655299 29 6 0 0.330565 10.498860 0.042113 30 6 0 -0.788112 10.862852 0.785096 31 6 0 -0.898400 10.436316 2.098821 32 1 0 3.991804 11.872403 6.110082 33 1 0 0.826373 12.616678 3.511540 34 1 0 0.907649 7.989448 5.327674 35 1 0 -2.211409 8.975223 4.141363 36 1 0 -2.733399 7.070030 8.959114 37 1 0 -1.019810 6.781004 10.485382 38 1 0 0.631589 5.744557 11.980856 39 1 0 3.191742 4.951471 8.610880 40 1 0 1.515241 5.972311 7.106714 41 1 0 1.959312 8.679507 2.416376 42 1 0 0.452552 10.813420 -0.988217 43 1 0 -1.576572 11.472905 0.358251 44 1 0 -0.940315 11.089422 4.830615 45 1 0 -0.256502 10.114575 6.143205 46 1 0 -0.483915 6.497373 3.634079 47 1 0 -2.259242 6.513436 3.636407 48 1 0 -1.368434 7.423864 2.405819 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.922299 0.000000 3 F 8.717427 5.423033 0.000000 4 O 4.641380 4.246341 4.794277 0.000000 5 N 5.444019 3.892377 5.611244 2.848131 0.000000 6 N 5.927706 5.193823 6.211655 3.089305 1.350393 7 N 7.630543 5.341982 5.674088 4.503490 2.192111 8 N 2.556170 5.270349 7.410444 2.765482 4.379394 9 N 9.349872 12.701485 13.154016 9.019400 10.173810 10 C 7.209797 5.856602 6.195772 4.069355 2.082660 11 C 6.598125 4.033530 5.268354 3.814065 1.346097 12 C 4.088438 3.016563 5.831956 2.422652 1.445700 13 C 4.036668 2.886879 4.882178 1.403391 2.499969 14 C 2.848277 3.008262 5.879265 2.439416 3.847987 15 C 3.715984 3.810017 5.598589 2.961013 5.058048 16 C 1.737811 4.232017 7.163096 2.934549 4.264950 17 C 1.714949 6.342566 9.528589 4.981527 5.922405 18 C 2.543481 6.357039 8.779958 4.077637 5.341393 19 C 8.189726 11.584495 12.253447 7.984473 9.173468 20 C 3.983259 7.641683 9.478473 4.755268 6.053145 21 C 4.700011 8.732629 10.835064 6.077782 7.046558 22 C 6.074503 9.958732 11.631947 6.965152 7.957436 23 C 6.765346 10.226371 11.213903 6.770573 8.005423 24 C 6.297209 9.317514 9.909063 5.613805 7.145497 25 C 4.981829 7.997578 8.971102 4.475645 6.121689 26 C 5.266549 2.375434 3.626658 2.358709 3.021611 27 C 6.424697 3.624939 2.348326 2.648799 3.667114 28 C 7.594727 4.078909 1.344125 4.034507 4.686438 29 C 7.841749 3.617567 2.352329 4.948076 5.160816 30 C 6.928434 2.343892 3.609727 4.798661 4.721754 31 C 5.608100 1.354903 4.068389 3.687029 3.689119 32 H 7.994279 6.931704 6.843316 4.793953 3.124786 33 H 6.784949 3.429439 5.072191 4.303358 2.136391 34 H 4.107354 4.782618 5.739362 0.977393 3.235256 35 H 2.844260 2.291427 6.230101 3.356930 4.116600 36 H 2.449201 7.253071 10.608339 6.045401 6.846026 37 H 4.424272 8.742951 11.364865 6.579637 7.295916 38 H 6.771314 10.820876 12.680474 7.986248 8.805297 39 H 7.122520 9.757407 9.747651 5.801867 7.474048 40 H 4.925762 7.377887 7.961541 3.627842 5.625442 41 H 6.561855 4.514052 2.590116 2.249200 3.779843 42 H 8.875262 4.505112 2.596590 5.992303 6.130329 43 H 7.369718 2.555279 4.509679 5.768242 5.451842 44 H 4.154734 2.315652 6.152684 3.361341 2.072819 45 H 3.493925 3.843430 6.773109 2.724637 2.043143 46 H 4.209980 4.652464 5.472929 2.626609 5.185005 47 H 3.464778 4.390633 6.573842 3.943765 5.962004 48 H 4.611189 3.469976 4.882250 3.361989 5.264101 6 7 8 9 10 6 N 0.000000 7 N 2.262875 0.000000 8 N 4.441573 6.435653 0.000000 9 N 9.183861 11.271791 7.633103 0.000000 10 C 1.321727 1.358182 5.736819 9.957041 0.000000 11 C 2.203814 1.321808 5.670649 11.346448 2.086681 12 C 2.433195 3.602928 3.376506 10.051524 3.472307 13 C 3.300470 4.419447 2.972270 10.015779 4.295620 14 C 4.609961 5.902244 2.478146 10.052634 5.731077 15 C 5.742539 6.941951 3.172653 10.365049 6.789779 16 C 4.708977 6.432061 1.304747 8.894475 5.982421 17 C 6.024085 8.037131 2.306655 7.760792 7.340239 18 C 5.238465 7.367695 1.378609 6.862937 6.544657 19 C 8.249275 10.395424 6.487260 1.163064 9.107425 20 C 5.628112 7.868425 2.462858 5.393498 6.850909 21 C 6.538023 8.792285 3.732572 4.832375 7.715820 22 C 7.264138 9.515868 4.877799 3.510128 8.333787 23 C 7.193544 9.404986 5.090138 2.592299 8.170811 24 C 6.373752 8.543814 4.252008 3.511433 7.354068 25 C 5.539932 7.737856 2.871017 4.834140 6.654116 26 C 4.033761 4.385135 4.429253 11.351390 4.667879 27 C 4.410502 4.499258 5.185515 11.517955 4.796498 28 C 5.498625 5.081131 6.535058 12.831778 5.648385 29 C 6.191083 5.538912 7.210539 13.923305 6.322364 30 C 5.929516 5.442152 6.691982 13.795940 6.224795 31 C 4.919703 4.885088 5.366956 12.576429 5.447214 32 H 2.100819 2.150900 6.355509 9.658673 1.081856 33 H 3.232641 2.148794 6.166632 12.291541 3.146614 34 H 3.247196 5.033969 1.916719 8.167367 4.388976 35 H 5.086243 6.135699 3.322265 10.948821 6.145620 36 H 6.893198 8.925590 3.350540 7.716915 8.192969 37 H 6.903044 9.111435 4.073280 5.635858 8.104697 38 H 8.093150 10.325003 5.836138 3.492077 9.130495 39 H 6.636715 8.693856 4.891990 3.494868 7.497430 40 H 5.132532 7.224792 2.524713 5.648324 6.224402 41 H 4.199326 4.564558 4.928021 10.709436 4.598701 42 H 7.139662 6.266672 8.283675 14.924781 7.149334 43 H 6.725917 6.112028 7.453351 14.709299 6.993328 44 H 3.260679 3.958119 4.089058 10.982977 4.117751 45 H 2.519287 4.186327 2.765977 9.227468 3.748316 46 H 5.644310 6.975032 2.990950 9.638829 6.676216 47 H 6.640193 7.930155 3.470088 10.544164 7.749321 48 H 6.089316 6.953962 4.179878 11.327719 6.994904 11 12 13 14 15 11 C 0.000000 12 C 2.524565 0.000000 13 C 3.388765 1.554223 0.000000 14 C 4.798776 2.544559 1.566221 0.000000 15 C 5.898194 3.919106 2.563772 1.534438 0.000000 16 C 5.452665 2.969488 2.522874 1.504266 2.481318 17 C 7.212931 4.789296 4.818569 3.915603 4.673144 18 C 6.675766 4.387633 4.271682 3.671104 4.347228 19 C 10.383881 8.973933 8.931727 8.921168 9.263580 20 C 7.392172 5.369037 5.284861 4.934025 5.478672 21 C 8.379485 6.411731 6.530158 6.146769 6.769551 22 C 9.260298 7.492307 7.597159 7.345125 7.885389 23 C 9.265071 7.684526 7.632056 7.544231 7.934373 24 C 8.381323 6.840556 6.600807 6.599562 6.872619 25 C 7.403734 5.641604 5.345210 5.237464 5.562316 26 C 3.317133 2.518117 1.524993 2.537912 2.998430 27 C 3.741882 3.586785 2.534302 3.622929 3.665011 28 C 4.408543 4.728595 3.809564 4.770506 4.656854 29 C 4.714802 5.088782 4.354173 5.125963 5.095359 30 C 4.378865 4.399512 3.851637 4.424459 4.636264 31 C 3.683399 3.113872 2.564737 3.127734 3.616363 32 H 3.131471 4.458968 5.220927 6.634596 7.640524 33 H 1.081069 2.860235 3.594273 4.874963 5.921373 34 H 4.394281 2.661277 1.923746 2.476278 3.072547 35 H 4.912053 2.737923 2.169051 1.093480 2.154570 36 H 8.130963 5.747365 5.877871 4.951786 5.672252 37 H 8.619757 6.563943 6.821756 6.313121 7.047512 38 H 10.096158 8.353171 8.558793 8.276119 8.864132 39 H 8.632776 7.298045 6.942277 7.075436 7.214465 40 H 6.856765 5.154925 4.629081 4.613519 4.790561 41 H 4.029726 3.826517 2.725396 3.862852 3.818092 42 H 5.547665 6.136988 5.438046 6.176697 6.058999 43 H 5.024646 5.080451 4.701002 5.099553 5.348802 44 H 2.722204 1.091212 2.189401 2.814671 4.226144 45 H 3.300997 1.091336 2.177555 2.731169 4.177298 46 H 6.082137 4.225620 2.786890 2.169896 1.092406 47 H 6.849157 4.711692 3.515118 2.171809 1.093040 48 H 5.881391 4.241642 2.830940 2.174930 1.092708 16 17 18 19 20 16 C 0.000000 17 C 2.433321 0.000000 18 C 2.229695 1.371871 0.000000 19 C 7.740754 6.611449 5.699879 0.000000 20 C 3.597256 2.535839 1.469538 4.230436 0.000000 21 C 4.722830 3.029005 2.502969 3.717952 1.403073 22 C 5.979348 4.406672 3.774514 2.452439 2.424829 23 C 6.327855 5.207199 4.270653 1.429236 2.801201 24 C 5.545034 4.944346 3.764555 2.452854 2.425106 25 C 4.161400 3.763885 2.486768 3.718974 1.402459 26 C 3.865336 6.248178 5.757878 10.295889 6.765829 27 C 4.872882 7.237980 6.553768 10.527728 7.370428 28 C 6.127708 8.531068 7.906743 11.862535 8.750321 29 C 6.579259 8.992337 8.555217 12.914396 9.549922 30 C 5.874876 8.222852 7.968382 12.735884 9.099138 31 C 4.533495 6.861065 6.616157 11.495571 7.771082 32 H 6.766651 7.938107 7.054420 8.902609 7.150104 33 H 5.732908 7.627680 7.224646 11.299233 8.088718 34 H 2.431060 4.181523 3.166408 7.104314 3.778836 35 H 2.119283 4.263773 4.332874 9.803785 5.702936 36 H 3.492117 1.080562 2.215685 6.607513 2.940388 37 H 4.829217 2.742011 2.729825 4.583341 2.163138 38 H 6.866913 5.070021 4.648529 2.674750 3.408171 39 H 6.187050 5.883373 4.634019 2.675892 3.408471 40 H 3.783202 4.034592 2.687245 4.593216 2.152228 41 H 4.889330 7.133894 6.273800 9.762190 6.903709 42 H 7.643478 10.059034 9.631591 13.931794 10.620130 43 H 6.520704 8.784623 8.671304 13.631089 9.876851 44 H 3.383725 5.143324 5.012083 9.889195 6.133642 45 H 2.554145 3.924887 3.538966 8.136077 4.485795 46 H 2.767143 4.797979 4.189081 8.574509 5.085189 47 H 2.690779 4.482567 4.395142 9.433938 5.581216 48 H 3.436310 5.707173 5.403769 10.242321 6.526813 21 22 23 24 25 21 C 0.000000 22 C 1.385203 0.000000 23 C 2.411816 1.402740 0.000000 24 C 2.790074 2.427806 1.401745 0.000000 25 C 2.415414 2.790016 2.411793 1.386223 0.000000 26 C 8.038708 9.080448 9.035665 7.927235 6.716379 27 C 8.702537 9.610725 9.366153 8.144284 7.059328 28 C 10.085832 10.994170 10.725086 9.481187 8.420639 29 C 10.849302 11.857317 11.714449 10.524978 9.383037 30 C 10.333154 11.441164 11.461187 10.366248 9.135303 31 C 8.979323 10.111176 10.192694 9.150226 7.887618 32 H 7.922794 8.373459 8.107644 7.346605 6.837490 33 H 9.103544 10.068833 10.130477 9.229345 8.171974 34 H 5.108963 6.003735 5.850935 4.734188 3.541331 35 H 6.804334 8.074432 8.403727 7.546532 6.171366 36 H 2.932349 4.252802 5.275532 5.288161 4.291225 37 H 1.085076 2.133079 3.389864 3.874911 3.403885 38 H 2.147336 1.084662 2.159171 3.410175 3.874649 39 H 3.874844 3.410468 2.158383 1.084778 2.148391 40 H 3.397309 3.874184 3.395172 2.143039 1.084191 41 H 8.253286 9.046857 8.671149 7.397535 6.413879 42 H 11.926507 12.923482 12.751661 11.541546 10.421505 43 H 11.064669 12.224880 12.327787 11.278527 10.014892 44 H 7.098094 8.256952 8.570630 7.793891 6.557351 45 H 5.425990 6.527672 6.827934 6.109322 4.918589 46 H 6.442098 7.429286 7.308228 6.150773 4.920425 47 H 6.779026 7.935148 8.090047 7.124703 5.812733 48 H 7.832579 8.935468 8.935617 7.822560 6.540380 26 27 28 29 30 26 C 0.000000 27 C 1.395910 0.000000 28 C 2.410304 1.386701 0.000000 29 C 2.829280 2.430473 1.386428 0.000000 30 C 2.445868 2.787276 2.383030 1.391386 0.000000 31 C 1.396727 2.380960 2.724299 2.396730 1.385629 32 H 5.638289 5.629429 6.454819 7.218833 7.226498 33 H 3.163245 3.683951 4.097673 4.094863 3.621596 34 H 3.196219 3.611385 4.996522 5.879398 5.636228 35 H 2.765112 4.043005 5.001110 5.058355 4.105295 36 H 7.302314 8.314190 9.602142 10.032829 9.218688 37 H 8.341787 9.146901 10.517370 11.167267 10.526667 38 H 10.058663 10.634533 12.020274 12.854089 12.391833 39 H 8.150273 8.182506 9.465005 10.601115 10.584260 40 H 5.897490 6.123919 7.462371 8.473588 8.317793 41 H 2.147496 1.082750 2.148322 3.405875 3.869937 42 H 3.913246 3.406977 2.148860 1.084163 2.164794 43 H 3.413056 3.871190 3.380956 2.164690 1.084449 44 H 2.742011 3.991972 4.931932 4.989353 4.054716 45 H 3.462761 4.491335 5.717433 6.141307 5.436162 46 H 3.324129 3.653953 4.733636 5.438520 5.221747 47 H 4.007963 4.727079 5.638553 5.958998 5.404777 48 H 2.666614 3.192120 3.927454 4.234301 3.845797 31 32 33 34 35 31 C 0.000000 32 H 6.485882 0.000000 33 H 3.118428 4.162490 0.000000 34 H 4.435591 5.020111 4.971539 0.000000 35 H 2.833861 7.123859 4.783826 3.479599 0.000000 36 H 7.858927 8.741174 8.550634 5.223975 5.207011 37 H 9.149343 8.377462 9.278899 5.637144 6.817704 38 H 11.045727 9.127295 10.908405 7.027132 8.943014 39 H 9.445618 7.402256 9.505453 5.022532 8.084628 40 H 7.129656 6.475934 7.586002 2.757353 5.630161 41 H 3.369530 5.288580 4.240784 3.171408 4.523046 42 H 3.390734 8.002100 4.862025 6.933427 6.065331 43 H 2.136356 8.015608 4.126207 6.557514 4.577485 44 H 2.809093 5.155181 2.682098 3.643059 2.561364 45 H 4.107627 4.597734 3.789300 2.556660 3.021119 46 H 4.247833 7.419811 6.259214 2.651603 3.062893 47 H 4.427759 8.597278 6.840042 3.881778 2.513497 48 H 3.064319 7.889438 5.745008 3.746689 2.475770 36 37 38 39 40 36 H 0.000000 37 H 2.312881 0.000000 38 H 4.712849 2.457190 0.000000 39 H 6.302131 4.959649 4.305822 0.000000 40 H 4.763120 4.300682 4.958828 2.472910 0.000000 41 H 8.210930 8.808425 10.092376 7.334100 5.433726 42 H 11.095614 12.250376 13.925598 11.576194 9.491762 43 H 9.731310 11.175093 13.144386 11.548671 9.238917 44 H 6.034499 7.109514 9.064459 8.308956 6.115163 45 H 4.830488 5.527191 7.346014 6.681127 4.607144 46 H 5.808968 6.878080 8.454571 6.377211 4.041226 47 H 5.372694 6.965361 8.864419 7.543099 5.155829 48 H 6.703284 8.112593 9.924792 8.087689 5.702719 41 42 43 44 45 41 H 0.000000 42 H 4.291289 0.000000 43 H 4.953930 2.522943 0.000000 44 H 4.477061 5.989579 4.533643 0.000000 45 H 4.567112 7.200578 6.087145 1.772236 0.000000 46 H 3.494834 6.393031 6.056473 4.767275 4.408127 47 H 4.896584 6.872469 5.984035 4.909721 4.823196 48 H 3.556775 5.130747 4.542091 4.415795 4.737550 46 47 48 46 H 0.000000 47 H 1.775401 0.000000 48 H 1.774650 1.771091 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2295883 0.0722156 0.0655257 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2349686367 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-53453.chk" B after Tr= 0.000010 0.000006 -0.000008 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40649283. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 1517. Iteration 1 A*A^-1 deviation from orthogonality is 2.14D-15 for 1634 132. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 1517. Iteration 1 A^-1*A deviation from orthogonality is 1.80D-15 for 2849 2420. Error on total polarization charges = 0.00935 SCF Done: E(RAPF) = -1794.20712089 A.U. after 3 cycles NFock= 3 Conv=0.89D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000075 0.000000232 0.000000033 2 9 0.000000191 0.000000854 0.000000415 3 9 -0.000000075 0.000000699 0.000000142 4 8 -0.000000064 0.000000152 -0.000000113 5 7 0.000000492 -0.000000125 0.000000521 6 7 0.000000261 -0.000000302 0.000000430 7 7 0.000000573 -0.000000149 0.000000609 8 7 -0.000000007 -0.000000188 -0.000000032 9 7 -0.000000415 -0.000001662 -0.000000841 10 6 0.000000437 -0.000000489 0.000000511 11 6 0.000000396 0.000000088 0.000000607 12 6 0.000000352 0.000000249 0.000000336 13 6 0.000000112 0.000000208 0.000000267 14 6 -0.000000064 0.000000342 -0.000000026 15 6 -0.000000297 0.000000610 -0.000000201 16 6 -0.000000244 0.000000254 -0.000000000 17 6 -0.000000002 -0.000000111 -0.000000215 18 6 -0.000000112 -0.000000208 -0.000000277 19 6 -0.000000335 -0.000001461 -0.000000703 20 6 -0.000000242 -0.000000515 -0.000000473 21 6 -0.000000191 -0.000000771 -0.000000433 22 6 -0.000000395 -0.000000987 -0.000000450 23 6 -0.000000294 -0.000001129 -0.000000640 24 6 -0.000000344 -0.000000886 -0.000000733 25 6 -0.000000381 -0.000000566 -0.000000483 26 6 0.000000164 0.000000487 0.000000253 27 6 0.000000090 0.000000457 0.000000078 28 6 0.000000027 0.000000788 0.000000051 29 6 0.000000138 0.000000938 0.000000443 30 6 0.000000237 0.000000982 0.000000453 31 6 0.000000095 0.000000885 0.000000197 32 1 0.000000516 -0.000000651 0.000000507 33 1 0.000000541 0.000000286 0.000000733 34 1 -0.000000096 -0.000000066 -0.000000117 35 1 0.000000039 0.000000604 0.000000173 36 1 -0.000000153 -0.000000182 -0.000000208 37 1 -0.000000110 -0.000000750 -0.000000268 38 1 -0.000000233 -0.000001233 -0.000000488 39 1 -0.000000392 -0.000000953 -0.000000712 40 1 -0.000000288 -0.000000458 -0.000000452 41 1 -0.000000048 0.000000286 0.000000032 42 1 0.000000155 0.000001131 0.000000437 43 1 0.000000308 0.000001174 0.000000583 44 1 0.000000356 0.000000256 0.000000561 45 1 0.000000247 -0.000000032 0.000000294 46 1 -0.000000305 0.000000439 -0.000000328 47 1 -0.000000323 0.000000689 -0.000000299 48 1 -0.000000239 0.000000785 -0.000000174 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001662 RMS 0.000000499 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000298 RMS 0.000000057 Search for a local minimum. Step number 179 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 179 DE= 9.09D-13 DEPred=-6.63D-12 R=-1.37D-01 Trust test=-1.37D-01 RLast= 5.06D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 0 0 -1 -1 0 -1 -1 0 0 -1 0 0 -1 -1 -1 ITU= -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 0 ITU= -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 -1 -1 0 -1 0 0 -1 0 ITU= -1 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 ITU= 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 0 Eigenvalues --- 0.00222 0.00286 0.00302 0.00402 0.00504 Eigenvalues --- 0.00813 0.00948 0.01268 0.01473 0.01637 Eigenvalues --- 0.01795 0.01929 0.02049 0.02068 0.02079 Eigenvalues --- 0.02129 0.02143 0.02154 0.02175 0.02186 Eigenvalues --- 0.02195 0.02202 0.02213 0.02229 0.02234 Eigenvalues --- 0.02255 0.02268 0.02290 0.02305 0.02413 Eigenvalues --- 0.02476 0.02502 0.03123 0.04586 0.04694 Eigenvalues --- 0.04884 0.05088 0.05497 0.05563 0.05582 Eigenvalues --- 0.05801 0.06104 0.06284 0.06627 0.07318 Eigenvalues --- 0.07400 0.08459 0.08638 0.09900 0.12600 Eigenvalues --- 0.15078 0.15507 0.15784 0.15944 0.15959 Eigenvalues --- 0.15994 0.16001 0.16002 0.16011 0.16021 Eigenvalues --- 0.16026 0.16121 0.16191 0.16967 0.18637 Eigenvalues --- 0.19119 0.19349 0.20690 0.21998 0.22062 Eigenvalues --- 0.22355 0.22818 0.23015 0.23409 0.23760 Eigenvalues --- 0.23982 0.24477 0.24678 0.24852 0.24981 Eigenvalues --- 0.25087 0.25173 0.25808 0.26404 0.26583 Eigenvalues --- 0.27226 0.28521 0.29405 0.30088 0.31096 Eigenvalues --- 0.32188 0.33623 0.34445 0.34502 0.34532 Eigenvalues --- 0.34671 0.34741 0.34816 0.34997 0.35354 Eigenvalues --- 0.35415 0.35439 0.35466 0.35496 0.35577 Eigenvalues --- 0.35686 0.35982 0.36126 0.36543 0.37110 Eigenvalues --- 0.39627 0.40892 0.41299 0.42137 0.42340 Eigenvalues --- 0.42872 0.44216 0.45320 0.45568 0.46570 Eigenvalues --- 0.46785 0.46879 0.47225 0.47366 0.47549 Eigenvalues --- 0.47935 0.48504 0.49181 0.51298 0.51475 Eigenvalues --- 0.52637 0.53756 0.54057 0.56218 0.59269 Eigenvalues --- 0.65091 0.67583 1.26679 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 179 178 177 176 175 174 173 172 171 170 RFO step: Lambda=-5.19492643D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.21648126D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002741 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28399 -0.00000 0.00000 -0.00000 -0.00000 3.28399 R2 3.24078 -0.00000 0.00000 -0.00000 -0.00000 3.24078 R3 2.56039 0.00000 0.00000 0.00000 0.00000 2.56039 R4 2.54003 -0.00000 0.00000 -0.00000 -0.00000 2.54003 R5 2.65202 -0.00000 0.00000 -0.00000 -0.00000 2.65202 R6 1.84701 0.00000 0.00000 -0.00000 -0.00000 1.84701 R7 2.55187 -0.00000 0.00000 -0.00000 -0.00000 2.55187 R8 2.54375 0.00000 0.00000 0.00000 0.00000 2.54376 R9 2.73198 -0.00000 0.00000 -0.00000 -0.00000 2.73198 R10 2.49770 -0.00000 0.00000 0.00000 0.00000 2.49770 R11 2.56659 0.00000 0.00000 0.00000 0.00000 2.56659 R12 2.49785 0.00000 0.00000 -0.00000 -0.00000 2.49785 R13 2.46561 0.00000 0.00000 0.00000 0.00000 2.46561 R14 2.60519 -0.00000 0.00000 0.00000 0.00000 2.60519 R15 2.19787 0.00000 0.00000 0.00000 0.00000 2.19787 R16 2.04441 0.00000 0.00000 0.00000 0.00000 2.04441 R17 2.04293 -0.00000 0.00000 -0.00000 -0.00000 2.04293 R18 2.93706 0.00000 0.00000 0.00000 0.00000 2.93706 R19 2.06209 -0.00000 0.00000 -0.00000 -0.00000 2.06209 R20 2.06233 -0.00000 0.00000 -0.00000 -0.00000 2.06233 R21 2.95973 0.00000 0.00000 -0.00000 -0.00000 2.95973 R22 2.88182 0.00000 0.00000 0.00000 0.00000 2.88182 R23 2.89967 0.00000 0.00000 0.00000 0.00000 2.89967 R24 2.84265 0.00000 0.00000 0.00000 0.00000 2.84265 R25 2.06638 -0.00000 0.00000 -0.00000 -0.00000 2.06638 R26 2.06435 0.00000 0.00000 0.00000 0.00000 2.06435 R27 2.06555 -0.00000 0.00000 -0.00000 -0.00000 2.06555 R28 2.06492 0.00000 0.00000 0.00000 0.00000 2.06492 R29 2.59246 -0.00000 0.00000 0.00000 0.00000 2.59246 R30 2.04197 -0.00000 0.00000 -0.00000 -0.00000 2.04197 R31 2.77702 -0.00000 0.00000 -0.00000 -0.00000 2.77702 R32 2.70086 0.00000 0.00000 0.00000 0.00000 2.70086 R33 2.65142 -0.00000 0.00000 0.00000 0.00000 2.65142 R34 2.65026 -0.00000 0.00000 -0.00000 -0.00000 2.65026 R35 2.61765 -0.00000 0.00000 -0.00000 -0.00000 2.61765 R36 2.05050 -0.00000 0.00000 -0.00000 -0.00000 2.05050 R37 2.65080 0.00000 0.00000 0.00000 0.00000 2.65080 R38 2.04971 0.00000 0.00000 0.00000 0.00000 2.04971 R39 2.64891 0.00000 0.00000 0.00000 0.00000 2.64891 R40 2.61958 0.00000 0.00000 0.00000 0.00000 2.61958 R41 2.04993 0.00000 0.00000 0.00000 0.00000 2.04993 R42 2.04882 -0.00000 0.00000 -0.00000 -0.00000 2.04882 R43 2.63789 0.00000 0.00000 0.00000 0.00000 2.63789 R44 2.63943 0.00000 0.00000 0.00000 0.00000 2.63943 R45 2.62049 0.00000 0.00000 0.00000 0.00000 2.62049 R46 2.04610 0.00000 0.00000 0.00000 0.00000 2.04610 R47 2.61997 -0.00000 0.00000 -0.00000 -0.00000 2.61997 R48 2.62934 -0.00000 0.00000 -0.00000 -0.00000 2.62934 R49 2.04877 -0.00000 0.00000 -0.00000 -0.00000 2.04877 R50 2.61846 -0.00000 0.00000 -0.00000 -0.00000 2.61846 R51 2.04931 -0.00000 0.00000 -0.00000 -0.00000 2.04931 A1 1.56409 -0.00000 0.00000 -0.00000 -0.00000 1.56409 A2 1.85758 -0.00000 0.00000 -0.00000 -0.00000 1.85758 A3 1.91338 0.00000 0.00000 0.00000 0.00000 1.91338 A4 2.11061 -0.00000 0.00000 -0.00000 -0.00000 2.11061 A5 2.25878 -0.00000 0.00000 -0.00000 -0.00000 2.25878 A6 1.78733 -0.00000 0.00000 -0.00000 -0.00000 1.78733 A7 1.78476 -0.00000 0.00000 0.00000 0.00000 1.78476 A8 1.96107 -0.00000 0.00000 -0.00000 -0.00000 1.96107 A9 2.01072 0.00000 0.00000 0.00000 0.00000 2.01072 A10 2.12132 -0.00000 0.00000 -0.00000 -0.00000 2.12132 A11 2.15113 -0.00000 0.00000 0.00000 0.00000 2.15113 A12 1.92858 -0.00000 0.00000 -0.00000 -0.00000 1.92858 A13 2.14607 0.00000 0.00000 0.00000 0.00000 2.14607 A14 2.20848 0.00000 0.00000 0.00000 0.00000 2.20848 A15 1.96939 -0.00000 0.00000 -0.00000 -0.00000 1.96939 A16 1.89858 0.00000 0.00000 0.00000 0.00000 1.89858 A17 1.85784 0.00000 0.00000 -0.00000 -0.00000 1.85784 A18 1.92835 0.00000 0.00000 0.00000 0.00000 1.92835 A19 1.91199 0.00000 0.00000 -0.00000 -0.00000 1.91199 A20 1.89515 -0.00000 0.00000 -0.00000 -0.00000 1.89515 A21 1.91794 -0.00000 0.00000 -0.00000 -0.00000 1.91794 A22 1.92584 -0.00000 0.00000 0.00000 0.00000 1.92584 A23 1.87165 -0.00000 0.00000 -0.00000 -0.00000 1.87165 A24 1.90699 0.00000 0.00000 0.00000 0.00000 1.90699 A25 1.91502 0.00000 0.00000 0.00000 0.00000 1.91502 A26 1.92623 -0.00000 0.00000 0.00000 0.00000 1.92623 A27 1.94689 -0.00000 0.00000 -0.00000 -0.00000 1.94689 A28 1.92833 0.00000 0.00000 0.00000 0.00000 1.92833 A29 1.88421 0.00000 0.00000 -0.00000 -0.00000 1.88421 A30 1.91082 -0.00000 0.00000 -0.00000 -0.00000 1.91082 A31 1.90224 0.00000 0.00000 0.00000 0.00000 1.90224 A32 1.89015 -0.00000 0.00000 -0.00000 -0.00000 1.89015 A33 1.92431 -0.00000 0.00000 -0.00000 -0.00000 1.92431 A34 1.92629 0.00000 0.00000 0.00000 0.00000 1.92629 A35 1.93095 0.00000 0.00000 0.00000 0.00000 1.93096 A36 1.89643 0.00000 0.00000 -0.00000 -0.00000 1.89643 A37 1.89567 0.00000 0.00000 -0.00000 -0.00000 1.89567 A38 1.88930 -0.00000 0.00000 -0.00000 -0.00000 1.88930 A39 1.98177 0.00000 0.00000 0.00000 0.00000 1.98177 A40 2.14274 0.00000 0.00000 -0.00000 -0.00000 2.14274 A41 2.15838 -0.00000 0.00000 0.00000 0.00000 2.15838 A42 1.92822 0.00000 0.00000 0.00000 0.00000 1.92822 A43 2.10590 -0.00000 0.00000 -0.00000 -0.00000 2.10590 A44 2.24879 0.00000 0.00000 0.00000 0.00000 2.24879 A45 1.98955 0.00000 0.00000 -0.00000 -0.00000 1.98955 A46 2.08860 -0.00000 0.00000 -0.00000 -0.00000 2.08860 A47 2.20493 -0.00000 0.00000 0.00000 0.00000 2.20493 A48 2.11548 -0.00000 0.00000 -0.00000 -0.00000 2.11548 A49 2.09345 0.00000 0.00000 0.00000 0.00000 2.09345 A50 2.07426 0.00000 0.00000 -0.00000 -0.00000 2.07426 A51 2.10897 0.00000 0.00000 0.00000 0.00000 2.10897 A52 2.09847 0.00000 0.00000 0.00000 0.00000 2.09847 A53 2.07560 -0.00000 0.00000 -0.00000 -0.00000 2.07560 A54 2.09063 -0.00000 0.00000 0.00000 0.00000 2.09063 A55 2.09951 0.00000 0.00000 -0.00000 -0.00000 2.09951 A56 2.09301 0.00000 0.00000 0.00000 0.00000 2.09301 A57 2.09417 0.00000 0.00000 0.00000 0.00000 2.09417 A58 2.09597 0.00000 0.00000 0.00000 0.00000 2.09597 A59 2.09304 -0.00000 0.00000 -0.00000 -0.00000 2.09304 A60 2.09057 -0.00000 0.00000 0.00000 0.00000 2.09057 A61 2.09303 -0.00000 0.00000 0.00000 0.00000 2.09303 A62 2.09958 0.00000 0.00000 -0.00000 -0.00000 2.09958 A63 2.10886 0.00000 0.00000 0.00000 0.00000 2.10886 A64 2.08274 0.00000 0.00000 0.00000 0.00000 2.08274 A65 2.09156 -0.00000 0.00000 -0.00000 -0.00000 2.09156 A66 2.09976 -0.00000 0.00000 -0.00000 -0.00000 2.09976 A67 2.14152 0.00000 0.00000 0.00000 0.00000 2.14152 A68 2.04182 -0.00000 0.00000 -0.00000 -0.00000 2.04182 A69 2.09510 0.00000 0.00000 0.00000 0.00000 2.09510 A70 2.08655 -0.00000 0.00000 -0.00000 -0.00000 2.08655 A71 2.10154 0.00000 0.00000 0.00000 0.00000 2.10154 A72 2.07013 -0.00000 0.00000 -0.00000 -0.00000 2.07013 A73 2.07623 0.00000 0.00000 0.00000 0.00000 2.07623 A74 2.13682 0.00000 0.00000 -0.00000 -0.00000 2.13682 A75 2.06226 0.00000 0.00000 0.00000 0.00000 2.06226 A76 2.10090 -0.00000 0.00000 -0.00000 -0.00000 2.10090 A77 2.12003 -0.00000 0.00000 -0.00000 -0.00000 2.12003 A78 2.08259 0.00000 0.00000 0.00000 0.00000 2.08259 A79 2.11945 -0.00000 0.00000 -0.00000 -0.00000 2.11945 A80 2.08114 -0.00000 0.00000 0.00000 0.00000 2.08114 A81 2.08334 0.00000 0.00000 0.00000 0.00000 2.08334 A82 2.05206 -0.00000 0.00000 -0.00000 -0.00000 2.05206 A83 2.14778 -0.00000 0.00000 -0.00000 -0.00000 2.14778 A84 3.14103 0.00000 0.00000 -0.00000 -0.00000 3.14103 A85 3.14245 -0.00000 0.00000 -0.00000 -0.00000 3.14245 D1 0.00082 -0.00000 0.00000 -0.00000 -0.00000 0.00082 D2 3.11687 -0.00000 0.00000 -0.00000 -0.00000 3.11686 D3 0.00676 0.00000 0.00000 0.00000 0.00000 0.00676 D4 -3.11186 0.00000 0.00000 -0.00000 -0.00000 -3.11186 D5 1.27053 0.00000 0.00000 -0.00000 -0.00000 1.27052 D6 -0.83348 -0.00000 0.00000 -0.00000 -0.00000 -0.83348 D7 -2.93207 0.00000 0.00000 -0.00000 -0.00000 -2.93207 D8 0.00187 -0.00000 0.00000 -0.00000 -0.00000 0.00186 D9 3.11518 -0.00000 0.00000 -0.00000 -0.00000 3.11518 D10 -0.00285 0.00000 0.00000 0.00000 0.00000 -0.00285 D11 -3.13384 0.00000 0.00000 0.00000 0.00000 -3.13384 D12 -3.11304 0.00000 0.00000 0.00000 0.00000 -3.11304 D13 0.03915 0.00000 0.00000 0.00000 0.00000 0.03915 D14 -1.56341 0.00000 0.00000 -0.00000 -0.00000 -1.56341 D15 2.57340 0.00000 0.00000 -0.00000 -0.00000 2.57340 D16 0.53431 -0.00000 0.00000 -0.00000 -0.00000 0.53431 D17 1.54370 0.00000 0.00000 -0.00000 -0.00000 1.54369 D18 -0.60267 -0.00000 0.00000 -0.00001 -0.00001 -0.60268 D19 -2.64176 -0.00000 0.00000 -0.00001 -0.00001 -2.64177 D20 -0.00034 0.00000 0.00000 0.00000 0.00000 -0.00034 D21 3.13367 0.00000 0.00000 0.00000 0.00000 3.13368 D22 -0.00129 -0.00000 0.00000 -0.00000 -0.00000 -0.00129 D23 -3.13516 -0.00000 0.00000 -0.00000 -0.00000 -3.13516 D24 0.00243 -0.00000 0.00000 -0.00000 -0.00000 0.00243 D25 3.13295 0.00000 0.00000 -0.00000 -0.00000 3.13295 D26 -0.00822 0.00000 0.00000 0.00000 0.00000 -0.00822 D27 -3.12400 0.00000 0.00000 0.00000 0.00000 -3.12400 D28 0.01375 0.00000 0.00000 0.00000 0.00000 0.01375 D29 3.14111 0.00000 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0.00106 D121 3.13882 0.00000 0.00000 0.00000 0.00000 3.13882 D122 -0.00061 0.00000 0.00000 0.00000 0.00000 -0.00061 D123 -0.00349 0.00000 0.00000 0.00000 0.00000 -0.00349 D124 3.14026 0.00000 0.00000 0.00000 0.00000 3.14026 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000176 0.000006 NO RMS Displacement 0.000027 0.000004 NO Predicted change in Energy=-1.525701D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965007 7.977803 6.696179 2 9 0 -2.000554 10.814040 2.790448 3 9 0 2.384587 9.355869 -0.047434 4 8 0 1.084285 8.430105 4.473322 5 7 0 1.112239 11.209729 5.093613 6 7 0 2.117117 10.937272 5.953583 7 7 0 2.694606 12.634664 4.573013 8 7 0 -0.488046 7.380432 6.491700 9 7 0 3.764726 4.202476 11.976115 10 6 0 3.038862 11.816491 5.600992 11 6 0 1.474424 12.219242 4.280174 12 6 0 -0.110564 10.438700 5.111385 13 6 0 -0.053999 9.196426 4.179093 14 6 0 -1.351654 8.342119 4.377333 15 6 0 -1.365911 7.116381 3.454369 16 6 0 -1.473553 7.894172 5.808173 17 6 0 -2.183213 7.277917 8.052646 18 6 0 -0.863216 7.031635 7.771603 19 6 0 2.980869 4.684911 11.265100 20 6 0 0.124509 6.436284 8.682370 21 6 0 -0.109853 6.366544 10.063972 22 6 0 0.820450 5.791086 10.913778 23 6 0 2.016713 5.277026 10.391878 24 6 0 2.266438 5.348614 9.014415 25 6 0 1.326454 5.923457 8.173226 26 6 0 0.067772 9.647529 2.727445 27 6 0 1.184453 9.289980 1.969983 28 6 0 1.297009 9.716445 0.655298 29 6 0 0.330564 10.498859 0.042114 30 6 0 -0.788111 10.862857 0.785098 31 6 0 -0.898399 10.436322 2.098822 32 1 0 3.991825 11.872379 6.110061 33 1 0 0.826383 12.616670 3.511536 34 1 0 0.907644 7.989444 5.327672 35 1 0 -2.211412 8.975234 4.141370 36 1 0 -2.733407 7.070018 8.959111 37 1 0 -1.019854 6.780919 10.485374 38 1 0 0.631550 5.744484 11.980847 39 1 0 3.191784 4.951564 8.610894 40 1 0 1.515279 5.972392 7.106727 41 1 0 1.959302 8.679495 2.416375 42 1 0 0.452552 10.813419 -0.988216 43 1 0 -1.576567 11.472915 0.358254 44 1 0 -0.940307 11.089425 4.830625 45 1 0 -0.256490 10.114573 6.143209 46 1 0 -0.483930 6.497378 3.634076 47 1 0 -2.259257 6.513445 3.636412 48 1 0 -1.368452 7.423872 2.405821 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.922310 0.000000 3 F 8.717427 5.423034 0.000000 4 O 4.641383 4.246343 4.794274 0.000000 5 N 5.444033 3.892379 5.611241 2.848131 0.000000 6 N 5.927722 5.193825 6.211649 3.089305 1.350393 7 N 7.630558 5.341979 5.674076 4.503486 2.192111 8 N 2.556170 5.270352 7.410442 2.765481 4.379392 9 N 9.349874 12.701484 13.154010 9.019397 10.173795 10 C 7.209814 5.856601 6.195761 4.069352 2.082660 11 C 6.598138 4.033527 5.268348 3.814062 1.346097 12 C 4.088451 3.016568 5.831956 2.422651 1.445700 13 C 4.036673 2.886882 4.882178 1.403391 2.499969 14 C 2.848277 3.008266 5.879264 2.439416 3.847988 15 C 3.715977 3.810019 5.598587 2.961013 5.058047 16 C 1.737810 4.232023 7.163095 2.934550 4.264953 17 C 1.714948 6.342575 9.528588 4.981530 5.922417 18 C 2.543481 6.357045 8.779957 4.077639 5.341397 19 C 8.189727 11.584494 12.253442 7.984470 9.173455 20 C 3.983259 7.641686 9.478470 4.755268 6.053144 21 C 4.700010 8.732646 10.835074 6.077797 7.046588 22 C 6.074501 9.958745 11.631955 6.965164 7.957459 23 C 6.765347 10.226372 11.213899 6.770571 8.005413 24 C 6.297212 9.317503 9.909045 5.613787 7.145455 25 C 4.981832 7.997567 8.971084 4.475625 6.121648 26 C 5.266554 2.375434 3.626658 2.358708 3.021610 27 C 6.424699 3.624940 2.348326 2.648796 3.667112 28 C 7.594729 4.078909 1.344125 4.034505 4.686436 29 C 7.841753 3.617567 2.352329 4.948075 5.160814 30 C 6.928441 2.343892 3.609727 4.798660 4.721753 31 C 5.608107 1.354903 4.068389 3.687030 3.689119 32 H 7.994296 6.931703 6.843302 4.793950 3.124786 33 H 6.784960 3.429434 5.072188 4.303356 2.136391 34 H 4.107357 4.782620 5.739359 0.977393 3.235255 35 H 2.844261 2.291432 6.230102 3.356929 4.116599 36 H 2.449199 7.253080 10.608338 6.045404 6.846040 37 H 4.424269 8.742981 11.364886 6.579665 7.295976 38 H 6.771312 10.820896 12.680489 7.986267 8.805337 39 H 7.122523 9.757386 9.747621 5.801836 7.473981 40 H 4.925768 7.377865 7.961510 3.627800 5.625368 41 H 6.561853 4.514052 2.590116 2.249196 3.779841 42 H 8.875266 4.505112 2.596590 5.992301 6.130326 43 H 7.369726 2.555279 4.509679 5.768241 5.451841 44 H 4.154744 2.315660 6.152690 3.361341 2.072819 45 H 3.493942 3.843438 6.773107 2.724634 2.043143 46 H 4.209974 4.652464 5.472923 2.626607 5.185003 47 H 3.464766 4.390638 6.573841 3.943764 5.962005 48 H 4.611182 3.469975 4.882251 3.361991 5.264101 6 7 8 9 10 6 N 0.000000 7 N 2.262876 0.000000 8 N 4.441571 6.435650 0.000000 9 N 9.183844 11.271773 7.633104 0.000000 10 C 1.321727 1.358182 5.736817 9.957022 0.000000 11 C 2.203814 1.321808 5.670645 11.346432 2.086681 12 C 2.433194 3.602927 3.376502 10.051511 3.472307 13 C 3.300470 4.419444 2.972269 10.015774 4.295618 14 C 4.609962 5.902241 2.478147 10.052635 5.731076 15 C 5.742540 6.941946 3.172657 10.365058 6.789776 16 C 4.708982 6.432063 1.304747 8.894476 5.982424 17 C 6.024100 8.037145 2.306654 7.760794 7.340255 18 C 5.238471 7.367700 1.378609 6.862938 6.544663 19 C 8.249260 10.395409 6.487260 1.163064 9.107410 20 C 5.628112 7.868425 2.462858 5.393500 6.850910 21 C 6.538061 8.792323 3.732575 4.832375 7.715861 22 C 7.264166 9.515898 4.877802 3.510129 8.333820 23 C 7.193534 9.404975 5.090139 2.592299 8.170800 24 C 6.373703 8.543764 4.252006 3.511434 7.354015 25 C 5.539883 7.737808 2.871012 4.834140 6.654065 26 C 4.033760 4.385128 4.429253 11.351386 4.667874 27 C 4.410499 4.499249 5.185514 11.517950 4.796490 28 C 5.498621 5.081119 6.535057 12.831773 5.648375 29 C 6.191078 5.538899 7.210539 13.923300 6.322354 30 C 5.929513 5.442143 6.691983 13.795936 6.224787 31 C 4.919702 4.885081 5.366957 12.576426 5.447210 32 H 2.100819 2.150900 6.355508 9.658653 1.081856 33 H 3.232641 2.148794 6.166628 12.291526 3.146614 34 H 3.247196 5.033965 1.916718 8.167364 4.388973 35 H 5.086244 6.135696 3.322264 10.948821 6.145618 36 H 6.893216 8.925607 3.350540 7.716920 8.192989 37 H 6.903114 9.111507 4.073287 5.635857 8.104774 38 H 8.093199 10.325056 5.836142 3.492078 9.130552 39 H 6.636634 8.693773 4.891986 3.494869 7.497341 40 H 5.132444 7.224706 2.524706 5.648324 6.224310 41 H 4.199322 4.564550 4.928018 10.709430 4.598693 42 H 7.139657 6.266659 8.283675 14.924776 7.149323 43 H 6.725914 6.112019 7.453353 14.709296 6.993321 44 H 3.260678 3.958121 4.089052 10.982961 4.117752 45 H 2.519285 4.186327 2.765971 9.227452 3.748316 46 H 5.644309 6.975025 2.990956 9.638841 6.676211 47 H 6.640194 7.930152 3.470091 10.544174 7.749319 48 H 6.089318 6.953957 4.179882 11.327729 6.994901 11 12 13 14 15 11 C 0.000000 12 C 2.524565 0.000000 13 C 3.388762 1.554224 0.000000 14 C 4.798774 2.544560 1.566221 0.000000 15 C 5.898190 3.919107 2.563772 1.534438 0.000000 16 C 5.452666 2.969490 2.522875 1.504267 2.481318 17 C 7.212943 4.789305 4.818572 3.915603 4.673139 18 C 6.675770 4.387635 4.271683 3.671105 4.347228 19 C 10.383868 8.973921 8.931723 8.921169 9.263588 20 C 7.392171 5.369034 5.284860 4.934025 5.478674 21 C 8.379517 6.411752 6.530171 6.146773 6.769548 22 C 9.260322 7.492321 7.597169 7.345129 7.885389 23 C 9.265061 7.684516 7.632053 7.544232 7.934381 24 C 8.381280 6.840523 6.600789 6.599560 6.872632 25 C 7.403692 5.641570 5.345191 5.237460 5.562329 26 C 3.317128 2.518119 1.524994 2.537912 2.998430 27 C 3.741877 3.586785 2.534301 3.622929 3.665009 28 C 4.408537 4.728596 3.809564 4.770507 4.656853 29 C 4.714795 5.088784 4.354173 5.125965 5.095358 30 C 4.378858 4.399515 3.851639 4.424461 4.636265 31 C 3.683394 3.113876 2.564738 3.127737 3.616363 32 H 3.131471 4.458967 5.220925 6.634595 7.640521 33 H 1.081069 2.860235 3.594270 4.874960 5.921368 34 H 4.394278 2.661274 1.923745 2.476278 3.072549 35 H 4.912051 2.737923 2.169051 1.093480 2.154571 36 H 8.130977 5.747375 5.877874 4.951785 5.672246 37 H 8.619819 6.563988 6.821783 6.313129 7.047505 38 H 10.096202 8.353198 8.558811 8.276124 8.864129 39 H 8.632705 7.297995 6.942248 7.075431 7.214483 40 H 6.856690 5.154867 4.629045 4.613512 4.790583 41 H 4.029722 3.826516 2.725395 3.862850 3.818089 42 H 5.547657 6.136990 5.438046 6.176698 6.058999 43 H 5.024640 5.080454 4.701004 5.099556 5.348803 44 H 2.722206 1.091211 2.189402 2.814671 4.226144 45 H 3.300998 1.091336 2.177555 2.731171 4.177300 46 H 6.082131 4.225620 2.786888 2.169895 1.092406 47 H 6.849155 4.711693 3.515118 2.171810 1.093040 48 H 5.881387 4.241644 2.830941 2.174930 1.092708 16 17 18 19 20 16 C 0.000000 17 C 2.433321 0.000000 18 C 2.229695 1.371871 0.000000 19 C 7.740755 6.611451 5.699880 0.000000 20 C 3.597256 2.535839 1.469537 4.230437 0.000000 21 C 4.722833 3.029001 2.502969 3.717952 1.403073 22 C 5.979350 4.406669 3.774514 2.452440 2.424829 23 C 6.327856 5.207201 4.270654 1.429236 2.801202 24 C 5.545033 4.944350 3.764555 2.452855 2.425106 25 C 4.161398 3.763889 2.486768 3.718974 1.402459 26 C 3.865337 6.248181 5.757879 10.295886 6.765829 27 C 4.872881 7.237980 6.553767 10.527723 7.370427 28 C 6.127709 8.531069 7.906743 11.862530 8.750320 29 C 6.579261 8.992340 8.555218 12.914392 9.549921 30 C 5.874879 8.222856 7.968385 12.735881 9.099138 31 C 4.533498 6.861070 6.616160 11.495569 7.771083 32 H 6.766655 7.938124 7.054428 8.902592 7.150106 33 H 5.732908 7.627689 7.224648 11.299220 8.088715 34 H 2.431061 4.181525 3.166409 7.104312 3.778836 35 H 2.119283 4.263773 4.332874 9.803784 5.702935 36 H 3.492116 1.080562 2.215685 6.607517 2.940390 37 H 4.829222 2.742002 2.729825 4.583341 2.163138 38 H 6.866915 5.070017 4.648529 2.674751 3.408171 39 H 6.187048 5.883379 4.634019 2.675892 3.408471 40 H 3.783199 4.034600 2.687247 4.593216 2.152228 41 H 4.889327 7.133892 6.273797 9.762184 6.903706 42 H 7.643480 10.059037 9.631592 13.931789 10.620129 43 H 6.520708 8.784629 8.671308 13.631087 9.876852 44 H 3.383724 5.143329 5.012081 9.889181 6.133636 45 H 2.554148 3.924899 3.538968 8.136062 4.485790 46 H 2.767144 4.797975 4.189083 8.574520 5.085194 47 H 2.690778 4.482558 4.395141 9.433947 5.581218 48 H 3.436310 5.707169 5.403770 10.242330 6.526816 21 22 23 24 25 21 C 0.000000 22 C 1.385203 0.000000 23 C 2.411816 1.402741 0.000000 24 C 2.790073 2.427806 1.401745 0.000000 25 C 2.415414 2.790016 2.411793 1.386223 0.000000 26 C 8.038721 9.080458 9.035662 7.927219 6.716362 27 C 8.702548 9.610734 9.366150 8.144266 7.059310 28 C 10.085844 10.994179 10.725083 9.481170 8.420622 29 C 10.849315 11.857327 11.714446 10.524962 9.383021 30 C 10.333168 11.441175 11.461185 10.366234 9.135288 31 C 8.979337 10.111187 10.192693 9.150213 7.887604 32 H 7.922839 8.373496 8.107632 7.346546 6.837436 33 H 9.103572 10.068854 10.130467 9.229306 8.171936 34 H 5.108976 6.003746 5.850934 4.734171 3.541311 35 H 6.804338 8.074435 8.403727 7.546528 6.171361 36 H 2.932342 4.252799 5.275536 5.288170 4.291234 37 H 1.085076 2.133078 3.389864 3.874911 3.403885 38 H 2.147335 1.084662 2.159171 3.410175 3.874649 39 H 3.874843 3.410468 2.158384 1.084778 2.148391 40 H 3.397309 3.874183 3.395171 2.143039 1.084191 41 H 8.253295 9.046864 8.671144 7.397516 6.413859 42 H 11.926519 12.923492 12.751658 11.541530 10.421490 43 H 11.064684 12.224891 12.327786 11.278514 10.014879 44 H 7.098111 8.256962 8.570617 7.793858 6.557318 45 H 5.426012 6.527685 6.827921 6.109285 4.918550 46 H 6.442096 7.429288 7.308239 6.150791 4.920443 47 H 6.779015 7.935141 8.090054 7.124722 5.812753 48 H 7.832578 8.935470 8.935625 7.822572 6.540392 26 27 28 29 30 26 C 0.000000 27 C 1.395910 0.000000 28 C 2.410304 1.386701 0.000000 29 C 2.829280 2.430473 1.386428 0.000000 30 C 2.445868 2.787276 2.383030 1.391386 0.000000 31 C 1.396728 2.380961 2.724299 2.396730 1.385629 32 H 5.638283 5.629420 6.454807 7.218821 7.226489 33 H 3.163240 3.683947 4.097669 4.094857 3.621590 34 H 3.196218 3.611383 4.996521 5.879397 5.636228 35 H 2.765113 4.043005 5.001112 5.058358 4.105298 36 H 7.302317 8.314191 9.602143 10.032832 9.218693 37 H 8.341813 9.146925 10.517394 11.167291 10.526694 38 H 10.058681 10.634549 12.020291 12.854106 12.391851 39 H 8.150246 8.182476 9.464976 10.601087 10.584235 40 H 5.897458 6.123885 7.462340 8.473559 8.317767 41 H 2.147496 1.082750 2.148322 3.405875 3.869937 42 H 3.913246 3.406977 2.148860 1.084163 2.164793 43 H 3.413056 3.871190 3.380956 2.164689 1.084449 44 H 2.742016 3.991976 4.931938 4.989360 4.054723 45 H 3.462762 4.491334 5.717432 6.141308 5.436166 46 H 3.324126 3.653948 4.733631 5.438515 5.221744 47 H 4.007964 4.727078 5.638553 5.959000 5.404780 48 H 2.666615 3.192121 3.927455 4.234302 3.845798 31 32 33 34 35 31 C 0.000000 32 H 6.485876 0.000000 33 H 3.118422 4.162490 0.000000 34 H 4.435592 5.020108 4.971536 0.000000 35 H 2.833864 7.123858 4.783822 3.479599 0.000000 36 H 7.858932 8.741196 8.550645 5.223979 5.207010 37 H 9.149370 8.377545 9.278955 5.637169 6.817713 38 H 11.045746 9.127358 10.908443 7.027149 8.943018 39 H 9.445594 7.402156 9.505389 5.022505 8.084620 40 H 7.129629 6.475837 7.585935 2.757309 5.630153 41 H 3.369531 5.288570 4.240781 3.171404 4.523044 42 H 3.390734 8.002087 4.862019 6.933425 6.065335 43 H 2.136356 8.015600 4.126200 6.557514 4.577490 44 H 2.809100 5.155181 2.682101 3.643057 2.561364 45 H 4.107631 4.597734 3.789301 2.556655 3.021121 46 H 4.247831 7.419806 6.259207 2.651605 3.062893 47 H 4.427762 8.597275 6.840039 3.881778 2.513499 48 H 3.064319 7.889435 5.745003 3.746692 2.475770 36 37 38 39 40 36 H 0.000000 37 H 2.312860 0.000000 38 H 4.712841 2.457188 0.000000 39 H 6.302142 4.959648 4.305822 0.000000 40 H 4.763134 4.300683 4.958827 2.472909 0.000000 41 H 8.210928 8.808446 10.092391 7.334068 5.433688 42 H 11.095616 12.250400 13.925615 11.576167 9.491735 43 H 9.731317 11.175121 13.144405 11.548647 9.238893 44 H 6.034504 7.109553 9.064481 8.308908 6.115110 45 H 4.830501 5.527240 7.346041 6.681072 4.607081 46 H 5.808964 6.878074 8.454569 6.377235 4.041256 47 H 5.372683 6.965339 8.864405 7.543129 5.155865 48 H 6.703277 8.112588 9.924791 8.087706 5.702737 41 42 43 44 45 41 H 0.000000 42 H 4.291290 0.000000 43 H 4.953930 2.522942 0.000000 44 H 4.477063 5.989586 4.533651 0.000000 45 H 4.567108 7.200580 6.087150 1.772235 0.000000 46 H 3.494827 6.393027 6.056471 4.767274 4.408127 47 H 4.896581 6.872471 5.984040 4.909722 4.823198 48 H 3.556775 5.130748 4.542091 4.415797 4.737552 46 47 48 46 H 0.000000 47 H 1.775401 0.000000 48 H 1.774650 1.771091 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2295883 0.0722157 0.0655256 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2351552744 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-53453.chk" B after Tr= -0.000018 -0.000009 0.000013 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40649283. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 378. Iteration 1 A*A^-1 deviation from orthogonality is 2.63D-15 for 2752 2735. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 378. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 3361 932. Error on total polarization charges = 0.00935 SCF Done: E(RAPF) = -1794.20712089 A.U. after 4 cycles NFock= 4 Conv=0.32D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000073 0.000000275 -0.000000093 2 9 0.000000319 0.000000762 0.000000535 3 9 0.000000022 0.000000691 0.000000047 4 8 0.000000019 -0.000000033 0.000000019 5 7 0.000000242 0.000000068 0.000000403 6 7 0.000000474 -0.000000371 0.000000267 7 7 0.000000588 -0.000000159 0.000000737 8 7 -0.000000349 0.000000082 -0.000000336 9 7 -0.000000520 -0.000001614 -0.000000931 10 6 0.000000503 -0.000000360 0.000000590 11 6 0.000000573 -0.000000056 0.000000675 12 6 0.000000135 -0.000000033 0.000000389 13 6 -0.000000011 0.000000450 -0.000000002 14 6 -0.000000067 0.000000534 0.000000048 15 6 -0.000000173 0.000000563 -0.000000209 16 6 0.000000223 0.000000096 -0.000000095 17 6 -0.000000212 -0.000000117 -0.000000048 18 6 -0.000000175 -0.000000257 -0.000000296 19 6 -0.000000328 -0.000001447 -0.000000697 20 6 -0.000000186 -0.000000594 -0.000000219 21 6 -0.000000175 -0.000000747 -0.000000323 22 6 -0.000000109 -0.000001100 -0.000000551 23 6 -0.000000445 -0.000001066 -0.000000656 24 6 -0.000000368 -0.000000927 -0.000000548 25 6 -0.000000207 -0.000000699 -0.000000497 26 6 -0.000000014 0.000000558 0.000000212 27 6 -0.000000029 0.000000550 0.000000127 28 6 0.000000039 0.000000667 0.000000336 29 6 0.000000114 0.000001006 0.000000283 30 6 0.000000230 0.000000996 0.000000398 31 6 0.000000263 0.000000687 0.000000560 32 1 0.000000476 -0.000000606 0.000000496 33 1 0.000000506 0.000000279 0.000000684 34 1 -0.000000061 -0.000000058 -0.000000083 35 1 -0.000000007 0.000000588 0.000000114 36 1 -0.000000066 -0.000000206 -0.000000144 37 1 -0.000000128 -0.000000668 -0.000000286 38 1 -0.000000210 -0.000001202 -0.000000514 39 1 -0.000000440 -0.000000981 -0.000000708 40 1 -0.000000351 -0.000000452 -0.000000524 41 1 -0.000000053 0.000000336 -0.000000064 42 1 0.000000155 0.000001139 0.000000390 43 1 0.000000266 0.000001190 0.000000582 44 1 0.000000342 0.000000337 0.000000396 45 1 0.000000239 -0.000000057 0.000000303 46 1 -0.000000383 0.000000451 -0.000000360 47 1 -0.000000354 0.000000704 -0.000000278 48 1 -0.000000233 0.000000802 -0.000000132 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001614 RMS 0.000000500 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000304 RMS 0.000000057 Search for a local minimum. Step number 180 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 180 DE= 2.00D-11 DEPred=-1.53D-11 R=-1.31D+00 Trust test=-1.31D+00 RLast= 8.10D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 -1 0 0 0 -1 -1 0 -1 -1 0 0 -1 0 0 -1 -1 ITU= -1 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 ITU= 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 -1 -1 0 -1 0 0 -1 ITU= 0 -1 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 ITU= -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 Eigenvalues --- 0.00222 0.00286 0.00302 0.00402 0.00504 Eigenvalues --- 0.00813 0.00948 0.01268 0.01473 0.01637 Eigenvalues --- 0.01795 0.01929 0.02049 0.02068 0.02079 Eigenvalues --- 0.02129 0.02143 0.02154 0.02175 0.02186 Eigenvalues --- 0.02195 0.02202 0.02213 0.02229 0.02234 Eigenvalues --- 0.02255 0.02268 0.02290 0.02305 0.02413 Eigenvalues --- 0.02476 0.02502 0.03123 0.04586 0.04694 Eigenvalues --- 0.04884 0.05088 0.05497 0.05563 0.05582 Eigenvalues --- 0.05801 0.06104 0.06284 0.06627 0.07318 Eigenvalues --- 0.07400 0.08459 0.08638 0.09900 0.12600 Eigenvalues --- 0.15078 0.15507 0.15784 0.15944 0.15959 Eigenvalues --- 0.15994 0.16001 0.16002 0.16011 0.16021 Eigenvalues --- 0.16026 0.16121 0.16191 0.16967 0.18637 Eigenvalues --- 0.19119 0.19349 0.20690 0.21998 0.22062 Eigenvalues --- 0.22355 0.22818 0.23015 0.23409 0.23760 Eigenvalues --- 0.23982 0.24477 0.24678 0.24852 0.24981 Eigenvalues --- 0.25087 0.25173 0.25808 0.26404 0.26583 Eigenvalues --- 0.27226 0.28521 0.29405 0.30088 0.31096 Eigenvalues --- 0.32188 0.33623 0.34445 0.34502 0.34532 Eigenvalues --- 0.34671 0.34741 0.34816 0.34997 0.35354 Eigenvalues --- 0.35415 0.35439 0.35466 0.35496 0.35577 Eigenvalues --- 0.35686 0.35982 0.36126 0.36543 0.37110 Eigenvalues --- 0.39627 0.40892 0.41299 0.42137 0.42340 Eigenvalues --- 0.42872 0.44216 0.45320 0.45568 0.46570 Eigenvalues --- 0.46785 0.46879 0.47225 0.47366 0.47549 Eigenvalues --- 0.47935 0.48504 0.49181 0.51298 0.51475 Eigenvalues --- 0.52637 0.53756 0.54057 0.56218 0.59269 Eigenvalues --- 0.65091 0.67583 1.26679 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 180 179 178 177 176 175 174 173 172 171 RFO step: Lambda=-4.08296937D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.21648121D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002141 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28399 0.00000 0.00000 0.00000 0.00000 3.28399 R2 3.24078 0.00000 0.00000 0.00000 0.00000 3.24078 R3 2.56039 -0.00000 0.00000 -0.00000 -0.00000 2.56039 R4 2.54003 0.00000 0.00000 0.00000 0.00000 2.54003 R5 2.65202 0.00000 0.00000 0.00000 0.00000 2.65202 R6 1.84701 0.00000 0.00000 0.00000 0.00000 1.84701 R7 2.55187 0.00000 0.00000 0.00000 0.00000 2.55187 R8 2.54376 -0.00000 0.00000 -0.00000 -0.00000 2.54375 R9 2.73198 0.00000 0.00000 0.00000 0.00000 2.73198 R10 2.49770 0.00000 0.00000 -0.00000 -0.00000 2.49770 R11 2.56659 -0.00000 0.00000 -0.00000 -0.00000 2.56659 R12 2.49785 0.00000 0.00000 0.00000 0.00000 2.49785 R13 2.46561 -0.00000 0.00000 -0.00000 -0.00000 2.46561 R14 2.60519 0.00000 0.00000 0.00000 0.00000 2.60519 R15 2.19787 -0.00000 0.00000 -0.00000 -0.00000 2.19787 R16 2.04441 -0.00000 0.00000 -0.00000 -0.00000 2.04441 R17 2.04293 0.00000 0.00000 0.00000 0.00000 2.04293 R18 2.93706 -0.00000 0.00000 -0.00000 -0.00000 2.93706 R19 2.06209 0.00000 0.00000 0.00000 0.00000 2.06209 R20 2.06233 0.00000 0.00000 0.00000 0.00000 2.06233 R21 2.95973 -0.00000 0.00000 0.00000 0.00000 2.95973 R22 2.88182 -0.00000 0.00000 -0.00000 -0.00000 2.88182 R23 2.89967 -0.00000 0.00000 -0.00000 -0.00000 2.89967 R24 2.84265 -0.00000 0.00000 -0.00000 -0.00000 2.84265 R25 2.06638 0.00000 0.00000 0.00000 0.00000 2.06638 R26 2.06435 -0.00000 0.00000 -0.00000 -0.00000 2.06435 R27 2.06555 0.00000 0.00000 0.00000 0.00000 2.06555 R28 2.06492 -0.00000 0.00000 -0.00000 -0.00000 2.06492 R29 2.59246 0.00000 0.00000 -0.00000 -0.00000 2.59246 R30 2.04197 0.00000 0.00000 0.00000 0.00000 2.04197 R31 2.77702 0.00000 0.00000 0.00000 0.00000 2.77702 R32 2.70086 -0.00000 0.00000 0.00000 0.00000 2.70086 R33 2.65142 0.00000 0.00000 -0.00000 -0.00000 2.65142 R34 2.65026 0.00000 0.00000 0.00000 0.00000 2.65026 R35 2.61765 0.00000 0.00000 0.00000 0.00000 2.61765 R36 2.05050 0.00000 0.00000 0.00000 0.00000 2.05050 R37 2.65080 -0.00000 0.00000 -0.00000 -0.00000 2.65080 R38 2.04971 -0.00000 0.00000 -0.00000 -0.00000 2.04971 R39 2.64891 -0.00000 0.00000 -0.00000 -0.00000 2.64891 R40 2.61958 -0.00000 0.00000 -0.00000 -0.00000 2.61958 R41 2.04993 -0.00000 0.00000 -0.00000 -0.00000 2.04993 R42 2.04882 0.00000 0.00000 0.00000 0.00000 2.04882 R43 2.63789 -0.00000 0.00000 -0.00000 -0.00000 2.63789 R44 2.63943 -0.00000 0.00000 -0.00000 -0.00000 2.63943 R45 2.62049 -0.00000 0.00000 -0.00000 -0.00000 2.62049 R46 2.04610 -0.00000 0.00000 -0.00000 -0.00000 2.04610 R47 2.61997 0.00000 0.00000 0.00000 0.00000 2.61997 R48 2.62934 0.00000 0.00000 -0.00000 -0.00000 2.62934 R49 2.04877 0.00000 0.00000 0.00000 0.00000 2.04877 R50 2.61846 0.00000 0.00000 0.00000 0.00000 2.61846 R51 2.04931 0.00000 0.00000 0.00000 0.00000 2.04931 A1 1.56409 0.00000 0.00000 0.00000 0.00000 1.56409 A2 1.85758 0.00000 0.00000 0.00000 0.00000 1.85758 A3 1.91338 -0.00000 0.00000 -0.00000 -0.00000 1.91338 A4 2.11061 0.00000 0.00000 0.00000 0.00000 2.11061 A5 2.25878 0.00000 0.00000 0.00000 0.00000 2.25878 A6 1.78733 0.00000 0.00000 0.00000 0.00000 1.78734 A7 1.78476 0.00000 0.00000 -0.00000 -0.00000 1.78476 A8 1.96107 0.00000 0.00000 0.00000 0.00000 1.96107 A9 2.01072 -0.00000 0.00000 -0.00000 -0.00000 2.01072 A10 2.12132 0.00000 0.00000 0.00000 0.00000 2.12132 A11 2.15113 -0.00000 0.00000 -0.00000 -0.00000 2.15113 A12 1.92858 0.00000 0.00000 0.00000 0.00000 1.92858 A13 2.14607 -0.00000 0.00000 -0.00000 -0.00000 2.14607 A14 2.20848 -0.00000 0.00000 -0.00000 -0.00000 2.20848 A15 1.96939 0.00000 0.00000 0.00000 0.00000 1.96939 A16 1.89858 -0.00000 0.00000 -0.00000 -0.00000 1.89858 A17 1.85784 -0.00000 0.00000 0.00000 0.00000 1.85784 A18 1.92835 -0.00000 0.00000 -0.00000 -0.00000 1.92835 A19 1.91199 -0.00000 0.00000 0.00000 0.00000 1.91199 A20 1.89515 0.00000 0.00000 0.00000 0.00000 1.89515 A21 1.91794 0.00000 0.00000 0.00000 0.00000 1.91794 A22 1.92584 0.00000 0.00000 -0.00000 -0.00000 1.92584 A23 1.87165 0.00000 0.00000 0.00000 0.00000 1.87165 A24 1.90699 -0.00000 0.00000 -0.00000 -0.00000 1.90699 A25 1.91502 -0.00000 0.00000 -0.00000 -0.00000 1.91502 A26 1.92623 0.00000 0.00000 -0.00000 -0.00000 1.92623 A27 1.94689 0.00000 0.00000 0.00000 0.00000 1.94689 A28 1.92833 -0.00000 0.00000 -0.00000 -0.00000 1.92833 A29 1.88421 -0.00000 0.00000 0.00000 0.00000 1.88421 A30 1.91082 -0.00000 0.00000 0.00000 0.00000 1.91082 A31 1.90224 -0.00000 0.00000 -0.00000 -0.00000 1.90224 A32 1.89015 0.00000 0.00000 0.00000 0.00000 1.89015 A33 1.92431 0.00000 0.00000 0.00000 0.00000 1.92431 A34 1.92629 -0.00000 0.00000 -0.00000 -0.00000 1.92629 A35 1.93096 -0.00000 0.00000 -0.00000 -0.00000 1.93095 A36 1.89643 -0.00000 0.00000 0.00000 0.00000 1.89643 A37 1.89567 -0.00000 0.00000 0.00000 0.00000 1.89567 A38 1.88930 0.00000 0.00000 0.00000 0.00000 1.88930 A39 1.98177 -0.00000 0.00000 -0.00000 -0.00000 1.98177 A40 2.14274 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D121 3.13882 -0.00000 0.00000 -0.00000 -0.00000 3.13882 D122 -0.00061 -0.00000 0.00000 -0.00000 -0.00000 -0.00061 D123 -0.00349 -0.00000 0.00000 -0.00000 -0.00000 -0.00349 D124 3.14026 -0.00000 0.00000 -0.00000 -0.00000 3.14026 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000138 0.000006 NO RMS Displacement 0.000021 0.000004 NO Predicted change in Energy=-1.001510D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965002 7.977808 6.696178 2 9 0 -2.000555 10.814031 2.790447 3 9 0 2.384592 9.355879 -0.047434 4 8 0 1.084289 8.430110 4.473324 5 7 0 1.112231 11.209734 5.093615 6 7 0 2.117106 10.937281 5.953590 7 7 0 2.694594 12.634678 4.573026 8 7 0 -0.488042 7.380428 6.491698 9 7 0 3.764719 4.202458 11.976112 10 6 0 3.038849 11.816505 5.601006 11 6 0 1.474415 12.219250 4.280180 12 6 0 -0.110570 10.438701 5.111382 13 6 0 -0.053997 9.196426 4.179092 14 6 0 -1.351649 8.342115 4.377330 15 6 0 -1.365900 7.116376 3.454368 16 6 0 -1.473549 7.894170 5.808170 17 6 0 -2.183208 7.277923 8.052647 18 6 0 -0.863213 7.031637 7.771602 19 6 0 2.980865 4.684897 11.265097 20 6 0 0.124512 6.436284 8.682369 21 6 0 -0.109834 6.366579 10.063975 22 6 0 0.820467 5.791116 10.913781 23 6 0 2.016710 5.277017 10.391875 24 6 0 2.266420 5.348571 9.014408 25 6 0 1.326438 5.923419 8.173220 26 6 0 0.067775 9.647529 2.727444 27 6 0 1.184458 9.289985 1.969983 28 6 0 1.297012 9.716450 0.655298 29 6 0 0.330564 10.498859 0.042113 30 6 0 -0.788113 10.862853 0.785097 31 6 0 -0.898400 10.436317 2.098821 32 1 0 3.991808 11.872398 6.110080 33 1 0 0.826377 12.616676 3.511539 34 1 0 0.907648 7.989448 5.327673 35 1 0 -2.211410 8.975226 4.141364 36 1 0 -2.733400 7.070027 8.959113 37 1 0 -1.019820 6.780985 10.485381 38 1 0 0.631580 5.744541 11.980854 39 1 0 3.191751 4.951491 8.610884 40 1 0 1.515250 5.972329 7.106717 41 1 0 1.959310 8.679504 2.416375 42 1 0 0.452550 10.813419 -0.988217 43 1 0 -1.576572 11.472907 0.358252 44 1 0 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6.342568 9.528589 4.981528 5.922408 18 C 2.543481 6.357040 8.779958 4.077638 5.341393 19 C 8.189726 11.584495 12.253447 7.984473 9.173466 20 C 3.983259 7.641683 9.478473 4.755268 6.053145 21 C 4.700011 8.732632 10.835067 6.077785 7.046565 22 C 6.074502 9.958735 11.631950 6.965155 7.957442 23 C 6.765347 10.226371 11.213903 6.770573 8.005421 24 C 6.297210 9.317511 9.909060 5.613801 7.145488 25 C 4.981830 7.997575 8.971099 4.475641 6.121680 26 C 5.266550 2.375434 3.626658 2.358709 3.021611 27 C 6.424698 3.624939 2.348326 2.648798 3.667115 28 C 7.594727 4.078909 1.344125 4.034507 4.686438 29 C 7.841750 3.617567 2.352329 4.948076 5.160816 30 C 6.928435 2.343892 3.609727 4.798661 4.721755 31 C 5.608101 1.354903 4.068389 3.687029 3.689119 32 H 7.994282 6.931704 6.843317 4.793953 3.124786 33 H 6.784952 3.429438 5.072190 4.303357 2.136391 34 H 4.107355 4.782618 5.739362 0.977393 3.235256 35 H 2.844260 2.291428 6.230101 3.356930 4.116600 36 H 2.449200 7.253073 10.608339 6.045402 6.846030 37 H 4.424271 8.742957 11.364870 6.579644 7.295929 38 H 6.771314 10.820880 12.680478 7.986253 8.805306 39 H 7.122521 9.757402 9.747646 5.801861 7.474034 40 H 4.925763 7.377882 7.961535 3.627833 5.625425 41 H 6.561855 4.514052 2.590116 2.249200 3.779844 42 H 8.875262 4.505112 2.596590 5.992303 6.130329 43 H 7.369719 2.555279 4.509679 5.768242 5.451842 44 H 4.154738 2.315652 6.152684 3.361341 2.072819 45 H 3.493928 3.843430 6.773109 2.724637 2.043144 46 H 4.209978 4.652464 5.472927 2.626609 5.185005 47 H 3.464775 4.390634 6.573841 3.943765 5.962004 48 H 4.611187 3.469976 4.882249 3.361989 5.264101 6 7 8 9 10 6 N 0.000000 7 N 2.262875 0.000000 8 N 4.441571 6.435652 0.000000 9 N 9.183857 11.271787 7.633104 0.000000 10 C 1.321727 1.358182 5.736817 9.957037 0.000000 11 C 2.203814 1.321808 5.670648 11.346445 2.086681 12 C 2.433195 3.602928 3.376505 10.051523 3.472307 13 C 3.300470 4.419447 2.972270 10.015779 4.295620 14 C 4.609961 5.902243 2.478146 10.052635 5.731077 15 C 5.742539 6.941950 3.172654 10.365052 6.789778 16 C 4.708978 6.432061 1.304747 8.894475 5.982421 17 C 6.024088 8.037134 2.306655 7.760792 7.340242 18 C 5.238466 7.367696 1.378609 6.862937 6.544657 19 C 8.249272 10.395421 6.487260 1.163064 9.107422 20 C 5.628111 7.868425 2.462858 5.393499 6.850908 21 C 6.538031 8.792292 3.732573 4.832375 7.715828 22 C 7.264144 9.515874 4.877800 3.510128 8.333794 23 C 7.193542 9.404983 5.090139 2.592299 8.170808 24 C 6.373741 8.543802 4.252008 3.511433 7.354056 25 C 5.539921 7.737845 2.871016 4.834140 6.654104 26 C 4.033761 4.385135 4.429253 11.351390 4.667879 27 C 4.410503 4.499257 5.185515 11.517955 4.796498 28 C 5.498625 5.081131 6.535058 12.831778 5.648385 29 C 6.191083 5.538911 7.210539 13.923305 6.322364 30 C 5.929516 5.442152 6.691982 13.795940 6.224795 31 C 4.919703 4.885088 5.366956 12.576428 5.447214 32 H 2.100819 2.150900 6.355508 9.658668 1.081856 33 H 3.232641 2.148794 6.166631 12.291539 3.146614 34 H 3.247195 5.033968 1.916719 8.167367 4.388974 35 H 5.086243 6.135698 3.322265 10.948822 6.145619 36 H 6.893202 8.925594 3.350540 7.716916 8.192973 37 H 6.903059 9.111450 4.073281 5.635858 8.104713 38 H 8.093161 10.325015 5.836139 3.492077 9.130507 39 H 6.636697 8.693838 4.891990 3.494868 7.497410 40 H 5.132512 7.224772 2.524712 5.648324 6.224381 41 H 4.199327 4.564558 4.928021 10.709436 4.598701 42 H 7.139662 6.266672 8.283675 14.924781 7.149335 43 H 6.725917 6.112028 7.453351 14.709299 6.993328 44 H 3.260679 3.958119 4.089057 10.982975 4.117751 45 H 2.519287 4.186327 2.765976 9.227467 3.748316 46 H 5.644310 6.975031 2.990951 9.638832 6.676215 47 H 6.640193 7.930155 3.470089 10.544167 7.749321 48 H 6.089317 6.953961 4.179879 11.327721 6.994904 11 12 13 14 15 11 C 0.000000 12 C 2.524565 0.000000 13 C 3.388764 1.554223 0.000000 14 C 4.798776 2.544559 1.566221 0.000000 15 C 5.898193 3.919106 2.563772 1.534438 0.000000 16 C 5.452665 2.969489 2.522874 1.504266 2.481318 17 C 7.212934 4.789299 4.818570 3.915603 4.673143 18 C 6.675767 4.387634 4.271683 3.671104 4.347228 19 C 10.383878 8.973931 8.931727 8.921169 9.263582 20 C 7.392172 5.369037 5.284861 4.934025 5.478672 21 C 8.379492 6.411736 6.530161 6.146770 6.769550 22 C 9.260303 7.492311 7.597161 7.345126 7.885389 23 C 9.265069 7.684525 7.632056 7.544231 7.934375 24 C 8.381313 6.840550 6.600803 6.599562 6.872622 25 C 7.403725 5.641597 5.345206 5.237463 5.562320 26 C 3.317133 2.518117 1.524993 2.537911 2.998430 27 C 3.741882 3.586785 2.534302 3.622929 3.665010 28 C 4.408543 4.728596 3.809564 4.770506 4.656853 29 C 4.714802 5.088782 4.354173 5.125963 5.095358 30 C 4.378864 4.399513 3.851637 4.424459 4.636263 31 C 3.683399 3.113873 2.564737 3.127734 3.616362 32 H 3.131471 4.458968 5.220927 6.634595 7.640523 33 H 1.081069 2.860235 3.594273 4.874963 5.921372 34 H 4.394280 2.661276 1.923746 2.476278 3.072548 35 H 4.912053 2.737923 2.169051 1.093480 2.154570 36 H 8.130967 5.747368 5.877872 4.951786 5.672251 37 H 8.619771 6.563953 6.821762 6.313123 7.047510 38 H 10.096168 8.353178 8.558798 8.276120 8.864132 39 H 8.632760 7.298035 6.942271 7.075436 7.214469 40 H 6.856748 5.154913 4.629074 4.613518 4.790566 41 H 4.029726 3.826517 2.725396 3.862852 3.818092 42 H 5.547665 6.136988 5.438046 6.176696 6.058998 43 H 5.024646 5.080451 4.701002 5.099553 5.348802 44 H 2.722204 1.091211 2.189401 2.814671 4.226144 45 H 3.300998 1.091336 2.177555 2.731169 4.177298 46 H 6.082136 4.225621 2.786890 2.169896 1.092406 47 H 6.849157 4.711692 3.515118 2.171809 1.093040 48 H 5.881390 4.241642 2.830940 2.174930 1.092708 16 17 18 19 20 16 C 0.000000 17 C 2.433321 0.000000 18 C 2.229695 1.371871 0.000000 19 C 7.740755 6.611450 5.699879 0.000000 20 C 3.597256 2.535839 1.469538 4.230436 0.000000 21 C 4.722831 3.029005 2.502969 3.717952 1.403073 22 C 5.979349 4.406671 3.774514 2.452439 2.424829 23 C 6.327855 5.207200 4.270653 1.429236 2.801201 24 C 5.545034 4.944347 3.764555 2.452855 2.425106 25 C 4.161400 3.763886 2.486768 3.718974 1.402459 26 C 3.865336 6.248179 5.757878 10.295889 6.765829 27 C 4.872882 7.237980 6.553768 10.527728 7.370428 28 C 6.127708 8.531068 7.906743 11.862535 8.750321 29 C 6.579259 8.992338 8.555217 12.914396 9.549922 30 C 5.874876 8.222852 7.968382 12.735884 9.099138 31 C 4.533495 6.861066 6.616157 11.495571 7.771082 32 H 6.766651 7.938109 7.054420 8.902605 7.150104 33 H 5.732908 7.627683 7.224647 11.299230 8.088717 34 H 2.431060 4.181524 3.166408 7.104314 3.778836 35 H 2.119283 4.263773 4.332874 9.803785 5.702936 36 H 3.492117 1.080562 2.215685 6.607513 2.940388 37 H 4.829218 2.742009 2.729825 4.583341 2.163138 38 H 6.866913 5.070020 4.648529 2.674750 3.408171 39 H 6.187050 5.883375 4.634019 2.675892 3.408471 40 H 3.783201 4.034594 2.687245 4.593216 2.152228 41 H 4.889329 7.133894 6.273799 9.762190 6.903709 42 H 7.643478 10.059035 9.631591 13.931794 10.620130 43 H 6.520704 8.784623 8.671305 13.631089 9.876851 44 H 3.383726 5.143327 5.012084 9.889194 6.133642 45 H 2.554145 3.924890 3.538967 8.136075 4.485795 46 H 2.767143 4.797978 4.189082 8.574511 5.085190 47 H 2.690779 4.482565 4.395142 9.433940 5.581217 48 H 3.436310 5.707172 5.403770 10.242323 6.526814 21 22 23 24 25 21 C 0.000000 22 C 1.385203 0.000000 23 C 2.411816 1.402741 0.000000 24 C 2.790074 2.427806 1.401745 0.000000 25 C 2.415414 2.790016 2.411793 1.386223 0.000000 26 C 8.038711 9.080451 9.035665 7.927231 6.716376 27 C 8.702540 9.610728 9.366153 8.144281 7.059325 28 C 10.085835 10.994172 10.725086 9.481184 8.420636 29 C 10.849305 11.857320 11.714449 10.524975 9.383034 30 C 10.333157 11.441167 11.461187 10.366245 9.135300 31 C 8.979326 10.111178 10.192693 9.150224 7.887615 32 H 7.922803 8.373466 8.107640 7.346591 6.837477 33 H 9.103551 10.068838 10.130475 9.229336 8.171966 34 H 5.108966 6.003737 5.850935 4.734185 3.541327 35 H 6.804335 8.074433 8.403728 7.546531 6.171365 36 H 2.932347 4.252801 5.275533 5.288163 4.291227 37 H 1.085076 2.133079 3.389864 3.874911 3.403885 38 H 2.147336 1.084662 2.159171 3.410175 3.874649 39 H 3.874844 3.410468 2.158383 1.084778 2.148391 40 H 3.397309 3.874184 3.395171 2.143039 1.084191 41 H 8.253289 9.046859 8.671149 7.397532 6.413875 42 H 11.926509 12.923485 12.751661 11.541543 10.421502 43 H 11.064672 12.224882 12.327787 11.278525 10.014889 44 H 7.098100 8.256956 8.570629 7.793885 6.557345 45 H 5.425996 6.527676 6.827933 6.109315 4.918582 46 H 6.442098 7.429286 7.308231 6.150777 4.920429 47 H 6.779024 7.935147 8.090049 7.124707 5.812738 48 H 7.832579 8.935468 8.935619 7.822563 6.540383 26 27 28 29 30 26 C 0.000000 27 C 1.395910 0.000000 28 C 2.410304 1.386701 0.000000 29 C 2.829280 2.430473 1.386428 0.000000 30 C 2.445868 2.787276 2.383030 1.391386 0.000000 31 C 1.396727 2.380961 2.724299 2.396730 1.385629 32 H 5.638289 5.629429 6.454819 7.218833 7.226498 33 H 3.163244 3.683950 4.097673 4.094862 3.621596 34 H 3.196219 3.611385 4.996522 5.879398 5.636228 35 H 2.765112 4.043004 5.001110 5.058355 4.105295 36 H 7.302315 8.314190 9.602142 10.032830 9.218689 37 H 8.341793 9.146907 10.517376 11.167272 10.526673 38 H 10.058667 10.634537 12.020278 12.854093 12.391837 39 H 8.150268 8.182500 9.464999 10.601109 10.584255 40 H 5.897483 6.123912 7.462364 8.473582 8.317787 41 H 2.147496 1.082750 2.148322 3.405875 3.869937 42 H 3.913246 3.406977 2.148860 1.084163 2.164793 43 H 3.413056 3.871190 3.380956 2.164689 1.084449 44 H 2.742011 3.991972 4.931932 4.989354 4.054716 45 H 3.462761 4.491335 5.717433 6.141307 5.436162 46 H 3.324128 3.653952 4.733635 5.438518 5.221746 47 H 4.007963 4.727079 5.638552 5.958997 5.404777 48 H 2.666614 3.192120 3.927453 4.234300 3.845797 31 32 33 34 35 31 C 0.000000 32 H 6.485882 0.000000 33 H 3.118427 4.162490 0.000000 34 H 4.435591 5.020110 4.971538 0.000000 35 H 2.833861 7.123859 4.783826 3.479599 0.000000 36 H 7.858928 8.741177 8.550637 5.223976 5.207011 37 H 9.149349 8.377479 9.278912 5.637150 6.817706 38 H 11.045731 9.127308 10.908414 7.027135 8.943015 39 H 9.445613 7.402233 9.505439 5.022527 8.084627 40 H 7.129650 6.475912 7.585987 2.757343 5.630159 41 H 3.369531 5.288580 4.240783 3.171408 4.523046 42 H 3.390734 8.002101 4.862025 6.933427 6.065331 43 H 2.136356 8.015608 4.126207 6.557514 4.577485 44 H 2.809093 5.155181 2.682099 3.643059 2.561365 45 H 4.107627 4.597734 3.789301 2.556659 3.021118 46 H 4.247833 7.419811 6.259213 2.651604 3.062893 47 H 4.427759 8.597277 6.840042 3.881778 2.513497 48 H 3.064318 7.889437 5.745007 3.746690 2.475770 36 37 38 39 40 36 H 0.000000 37 H 2.312876 0.000000 38 H 4.712847 2.457189 0.000000 39 H 6.302133 4.959649 4.305822 0.000000 40 H 4.763123 4.300683 4.958828 2.472910 0.000000 41 H 8.210930 8.808430 10.092380 7.334094 5.433718 42 H 11.095614 12.250382 13.925602 11.576189 9.491756 43 H 9.731311 11.175099 13.144390 11.548666 9.238912 44 H 6.034502 7.109524 9.064466 8.308947 6.115152 45 H 4.830491 5.527203 7.346022 6.681117 4.607132 46 H 5.808967 6.878079 8.454570 6.377217 4.041233 47 H 5.372691 6.965357 8.864416 7.543107 5.155838 48 H 6.703282 8.112592 9.924792 8.087693 5.702723 41 42 43 44 45 41 H 0.000000 42 H 4.291289 0.000000 43 H 4.953930 2.522943 0.000000 44 H 4.477061 5.989579 4.533643 0.000000 45 H 4.567112 7.200578 6.087145 1.772236 0.000000 46 H 3.494833 6.393030 6.056472 4.767275 4.408127 47 H 4.896583 6.872468 5.984035 4.909721 4.823196 48 H 3.556774 5.130746 4.542090 4.415795 4.737550 46 47 48 46 H 0.000000 47 H 1.775401 0.000000 48 H 1.774650 1.771091 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2295883 0.0722156 0.0655257 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2349661104 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-53453.chk" B after Tr= 0.000013 0.000007 -0.000011 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40649283. Iteration 1 A*A^-1 deviation from unit magnitude is 2.89D-15 for 23. Iteration 1 A*A^-1 deviation from orthogonality is 2.14D-15 for 2441 2193. Iteration 1 A^-1*A deviation from unit magnitude is 3.00D-15 for 2561. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 3642 725. Error on total polarization charges = 0.00935 SCF Done: E(RAPF) = -1794.20712089 A.U. after 3 cycles NFock= 3 Conv=0.76D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000116 0.000000238 0.000000043 2 9 0.000000163 0.000000862 0.000000435 3 9 -0.000000086 0.000000702 0.000000149 4 8 -0.000000074 0.000000150 -0.000000095 5 7 0.000000562 -0.000000169 0.000000546 6 7 0.000000218 -0.000000283 0.000000403 7 7 0.000000586 -0.000000136 0.000000599 8 7 -0.000000025 -0.000000193 -0.000000031 9 7 -0.000000359 -0.000001694 -0.000000791 10 6 0.000000425 -0.000000512 0.000000527 11 6 0.000000352 0.000000094 0.000000617 12 6 0.000000367 0.000000277 0.000000353 13 6 0.000000113 0.000000173 0.000000268 14 6 -0.000000059 0.000000362 -0.000000034 15 6 -0.000000302 0.000000611 -0.000000202 16 6 -0.000000168 0.000000234 0.000000020 17 6 -0.000000017 -0.000000121 -0.000000203 18 6 -0.000000111 -0.000000182 -0.000000323 19 6 -0.000000613 -0.000001291 -0.000000954 20 6 -0.000000233 -0.000000525 -0.000000449 21 6 -0.000000191 -0.000000776 -0.000000400 22 6 -0.000000253 -0.000001057 -0.000000502 23 6 -0.000000179 -0.000001199 -0.000000546 24 6 -0.000000360 -0.000000898 -0.000000566 25 6 -0.000000347 -0.000000585 -0.000000487 26 6 0.000000147 0.000000502 0.000000263 27 6 0.000000096 0.000000455 0.000000072 28 6 0.000000046 0.000000783 0.000000041 29 6 0.000000136 0.000000944 0.000000447 30 6 0.000000233 0.000000986 0.000000450 31 6 0.000000139 0.000000864 0.000000168 32 1 0.000000520 -0.000000650 0.000000503 33 1 0.000000544 0.000000286 0.000000723 34 1 -0.000000096 -0.000000057 -0.000000133 35 1 0.000000037 0.000000603 0.000000172 36 1 -0.000000146 -0.000000181 -0.000000214 37 1 -0.000000114 -0.000000741 -0.000000272 38 1 -0.000000248 -0.000001217 -0.000000514 39 1 -0.000000424 -0.000000941 -0.000000724 40 1 -0.000000297 -0.000000456 -0.000000458 41 1 -0.000000053 0.000000289 0.000000031 42 1 0.000000156 0.000001130 0.000000435 43 1 0.000000303 0.000001174 0.000000586 44 1 0.000000345 0.000000253 0.000000553 45 1 0.000000248 -0.000000025 0.000000288 46 1 -0.000000301 0.000000438 -0.000000327 47 1 -0.000000322 0.000000692 -0.000000298 48 1 -0.000000239 0.000000785 -0.000000174 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001694 RMS 0.000000500 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000299 RMS 0.000000057 Search for a local minimum. Step number 181 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 181 DE= -2.91D-11 DEPred=-1.00D-11 R= 2.91D+00 Trust test= 2.91D+00 RLast= 6.43D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 -1 0 0 0 -1 -1 0 -1 -1 0 0 -1 0 0 -1 ITU= -1 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 ITU= 0 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 -1 -1 0 -1 0 0 ITU= -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 ITU= 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 Eigenvalues --- 0.00222 0.00286 0.00302 0.00402 0.00504 Eigenvalues --- 0.00813 0.00948 0.01268 0.01473 0.01637 Eigenvalues --- 0.01795 0.01929 0.02049 0.02068 0.02079 Eigenvalues --- 0.02129 0.02143 0.02154 0.02175 0.02186 Eigenvalues --- 0.02195 0.02202 0.02213 0.02229 0.02234 Eigenvalues --- 0.02255 0.02268 0.02290 0.02305 0.02413 Eigenvalues --- 0.02476 0.02502 0.03123 0.04586 0.04694 Eigenvalues --- 0.04884 0.05088 0.05497 0.05563 0.05582 Eigenvalues --- 0.05801 0.06104 0.06284 0.06627 0.07318 Eigenvalues --- 0.07400 0.08459 0.08638 0.09900 0.12600 Eigenvalues --- 0.15078 0.15507 0.15784 0.15944 0.15959 Eigenvalues --- 0.15994 0.16001 0.16002 0.16011 0.16021 Eigenvalues --- 0.16026 0.16121 0.16191 0.16967 0.18637 Eigenvalues --- 0.19119 0.19349 0.20690 0.21998 0.22062 Eigenvalues --- 0.22355 0.22818 0.23015 0.23409 0.23760 Eigenvalues --- 0.23982 0.24477 0.24678 0.24852 0.24981 Eigenvalues --- 0.25087 0.25173 0.25808 0.26404 0.26583 Eigenvalues --- 0.27226 0.28521 0.29405 0.30088 0.31096 Eigenvalues --- 0.32188 0.33623 0.34445 0.34502 0.34532 Eigenvalues --- 0.34671 0.34741 0.34816 0.34997 0.35354 Eigenvalues --- 0.35415 0.35439 0.35466 0.35496 0.35577 Eigenvalues --- 0.35686 0.35982 0.36126 0.36543 0.37110 Eigenvalues --- 0.39627 0.40892 0.41299 0.42137 0.42340 Eigenvalues --- 0.42872 0.44216 0.45320 0.45568 0.46570 Eigenvalues --- 0.46785 0.46879 0.47225 0.47366 0.47549 Eigenvalues --- 0.47935 0.48504 0.49181 0.51298 0.51475 Eigenvalues --- 0.52637 0.53756 0.54057 0.56218 0.59269 Eigenvalues --- 0.65091 0.67583 1.26679 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 181 180 179 178 177 176 175 174 173 172 RFO step: Lambda=-4.71313050D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.21648125D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002501 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28399 0.00000 0.00000 -0.00000 -0.00000 3.28399 R2 3.24078 -0.00000 0.00000 -0.00000 -0.00000 3.24078 R3 2.56039 0.00000 0.00000 0.00000 0.00000 2.56039 R4 2.54003 -0.00000 0.00000 -0.00000 -0.00000 2.54003 R5 2.65202 -0.00000 0.00000 -0.00000 -0.00000 2.65202 R6 1.84701 -0.00000 0.00000 -0.00000 -0.00000 1.84701 R7 2.55187 -0.00000 0.00000 -0.00000 -0.00000 2.55187 R8 2.54375 0.00000 0.00000 0.00000 0.00000 2.54375 R9 2.73198 -0.00000 0.00000 -0.00000 -0.00000 2.73198 R10 2.49770 -0.00000 0.00000 0.00000 0.00000 2.49770 R11 2.56659 0.00000 0.00000 0.00000 0.00000 2.56659 R12 2.49785 0.00000 0.00000 -0.00000 -0.00000 2.49785 R13 2.46561 0.00000 0.00000 0.00000 0.00000 2.46561 R14 2.60519 -0.00000 0.00000 -0.00000 -0.00000 2.60519 R15 2.19787 0.00000 0.00000 0.00000 0.00000 2.19787 R16 2.04441 0.00000 0.00000 0.00000 0.00000 2.04441 R17 2.04293 -0.00000 0.00000 -0.00000 -0.00000 2.04293 R18 2.93706 0.00000 0.00000 0.00000 0.00000 2.93706 R19 2.06209 -0.00000 0.00000 -0.00000 -0.00000 2.06209 R20 2.06233 -0.00000 0.00000 -0.00000 -0.00000 2.06233 R21 2.95973 0.00000 0.00000 -0.00000 -0.00000 2.95973 R22 2.88182 0.00000 0.00000 0.00000 0.00000 2.88182 R23 2.89967 0.00000 0.00000 0.00000 0.00000 2.89967 R24 2.84265 0.00000 0.00000 0.00000 0.00000 2.84265 R25 2.06638 -0.00000 0.00000 -0.00000 -0.00000 2.06638 R26 2.06435 0.00000 0.00000 0.00000 0.00000 2.06435 R27 2.06555 -0.00000 0.00000 -0.00000 -0.00000 2.06555 R28 2.06492 0.00000 0.00000 0.00000 0.00000 2.06492 R29 2.59246 -0.00000 0.00000 0.00000 0.00000 2.59246 R30 2.04197 -0.00000 0.00000 -0.00000 -0.00000 2.04197 R31 2.77702 -0.00000 0.00000 -0.00000 -0.00000 2.77702 R32 2.70086 -0.00000 0.00000 -0.00000 -0.00000 2.70086 R33 2.65142 -0.00000 0.00000 0.00000 0.00000 2.65142 R34 2.65026 -0.00000 0.00000 -0.00000 -0.00000 2.65026 R35 2.61765 -0.00000 0.00000 -0.00000 -0.00000 2.61765 R36 2.05050 -0.00000 0.00000 -0.00000 -0.00000 2.05050 R37 2.65080 0.00000 0.00000 0.00000 0.00000 2.65080 R38 2.04971 -0.00000 0.00000 -0.00000 -0.00000 2.04971 R39 2.64891 -0.00000 0.00000 -0.00000 -0.00000 2.64891 R40 2.61958 -0.00000 0.00000 0.00000 0.00000 2.61958 R41 2.04993 -0.00000 0.00000 -0.00000 -0.00000 2.04993 R42 2.04882 -0.00000 0.00000 -0.00000 -0.00000 2.04882 R43 2.63789 0.00000 0.00000 0.00000 0.00000 2.63789 R44 2.63943 0.00000 0.00000 0.00000 0.00000 2.63943 R45 2.62049 0.00000 0.00000 0.00000 0.00000 2.62049 R46 2.04610 0.00000 0.00000 0.00000 0.00000 2.04610 R47 2.61997 -0.00000 0.00000 -0.00000 -0.00000 2.61997 R48 2.62934 -0.00000 0.00000 -0.00000 -0.00000 2.62934 R49 2.04877 -0.00000 0.00000 -0.00000 -0.00000 2.04877 R50 2.61846 -0.00000 0.00000 -0.00000 -0.00000 2.61846 R51 2.04931 -0.00000 0.00000 -0.00000 -0.00000 2.04931 A1 1.56409 -0.00000 0.00000 -0.00000 -0.00000 1.56409 A2 1.85758 -0.00000 0.00000 -0.00000 -0.00000 1.85758 A3 1.91338 0.00000 0.00000 0.00000 0.00000 1.91338 A4 2.11061 -0.00000 0.00000 -0.00000 -0.00000 2.11061 A5 2.25878 -0.00000 0.00000 -0.00000 -0.00000 2.25878 A6 1.78734 -0.00000 0.00000 -0.00000 -0.00000 1.78733 A7 1.78476 -0.00000 0.00000 0.00000 0.00000 1.78476 A8 1.96107 -0.00000 0.00000 -0.00000 -0.00000 1.96107 A9 2.01072 0.00000 0.00000 0.00000 0.00000 2.01072 A10 2.12132 -0.00000 0.00000 -0.00000 -0.00000 2.12132 A11 2.15113 -0.00000 0.00000 0.00000 0.00000 2.15113 A12 1.92858 -0.00000 0.00000 -0.00000 -0.00000 1.92858 A13 2.14607 0.00000 0.00000 0.00000 0.00000 2.14607 A14 2.20848 0.00000 0.00000 0.00000 0.00000 2.20848 A15 1.96939 -0.00000 0.00000 -0.00000 -0.00000 1.96939 A16 1.89858 0.00000 0.00000 0.00000 0.00000 1.89858 A17 1.85784 0.00000 0.00000 -0.00000 -0.00000 1.85784 A18 1.92835 0.00000 0.00000 0.00000 0.00000 1.92835 A19 1.91199 0.00000 0.00000 -0.00000 -0.00000 1.91199 A20 1.89515 -0.00000 0.00000 -0.00000 -0.00000 1.89515 A21 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0.00000 0.00000 0.01275 D103 0.00008 0.00000 0.00000 0.00000 0.00000 0.00008 D104 3.14111 0.00000 0.00000 0.00000 0.00000 3.14111 D105 -0.01083 -0.00000 0.00000 -0.00000 -0.00000 -0.01083 D106 3.12856 -0.00000 0.00000 -0.00000 -0.00000 3.12856 D107 -3.13885 -0.00000 0.00000 -0.00000 -0.00000 -3.13886 D108 0.00054 -0.00000 0.00000 -0.00000 -0.00000 0.00053 D109 3.14109 0.00000 0.00000 -0.00000 -0.00000 3.14109 D110 -0.00063 0.00000 0.00000 -0.00000 -0.00000 -0.00063 D111 0.00006 0.00000 0.00000 0.00000 0.00000 0.00006 D112 3.14153 -0.00000 0.00000 0.00000 0.00000 3.14153 D113 -3.14116 -0.00000 0.00000 -0.00000 -0.00000 -3.14116 D114 0.00016 -0.00000 0.00000 -0.00000 -0.00000 0.00016 D115 0.00055 -0.00000 0.00000 -0.00000 -0.00000 0.00055 D116 -3.14131 -0.00000 0.00000 -0.00000 -0.00000 -3.14131 D117 0.00006 0.00000 0.00000 0.00000 0.00000 0.00006 D118 -3.14080 0.00000 0.00000 0.00000 0.00000 -3.14080 D119 -3.14126 -0.00000 0.00000 0.00000 0.00000 -3.14126 D120 0.00106 -0.00000 0.00000 0.00000 0.00000 0.00106 D121 3.13882 0.00000 0.00000 0.00000 0.00000 3.13882 D122 -0.00061 0.00000 0.00000 0.00000 0.00000 -0.00061 D123 -0.00349 0.00000 0.00000 0.00000 0.00000 -0.00349 D124 3.14026 0.00000 0.00000 0.00000 0.00000 3.14026 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=-1.289891D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965008 7.977801 6.696178 2 9 0 -2.000553 10.814041 2.790449 3 9 0 2.384585 9.355867 -0.047435 4 8 0 1.084284 8.430105 4.473322 5 7 0 1.112240 11.209728 5.093613 6 7 0 2.117118 10.937271 5.953583 7 7 0 2.694610 12.634661 4.573013 8 7 0 -0.488046 7.380433 6.491701 9 7 0 3.764727 4.202479 11.976115 10 6 0 3.038865 11.816488 5.600992 11 6 0 1.474426 12.219240 4.280174 12 6 0 -0.110563 10.438700 5.111384 13 6 0 -0.053999 9.196426 4.179094 14 6 0 -1.351654 8.342120 4.377334 15 6 0 -1.365913 7.116382 3.454370 16 6 0 -1.473553 7.894173 5.808173 17 6 0 -2.183214 7.277915 8.052646 18 6 0 -0.863217 7.031635 7.771603 19 6 0 2.980870 4.684914 11.265100 20 6 0 0.124509 6.436285 8.682370 21 6 0 -0.109856 6.366539 10.063971 22 6 0 0.820448 5.791081 10.913777 23 6 0 2.016713 5.277027 10.391878 24 6 0 2.266441 5.348621 9.014417 25 6 0 1.326457 5.923464 8.173227 26 6 0 0.067772 9.647529 2.727445 27 6 0 1.184452 9.289979 1.969983 28 6 0 1.297008 9.716444 0.655297 29 6 0 0.330563 10.498858 0.042113 30 6 0 -0.788111 10.862858 0.785098 31 6 0 -0.898400 10.436322 2.098822 32 1 0 3.991827 11.872375 6.110061 33 1 0 0.826386 12.616669 3.511535 34 1 0 0.907644 7.989444 5.327672 35 1 0 -2.211413 8.975235 4.141371 36 1 0 -2.733408 7.070015 8.959110 37 1 0 -1.019860 6.780908 10.485373 38 1 0 0.631545 5.744475 11.980846 39 1 0 3.191789 4.951577 8.610896 40 1 0 1.515284 5.972403 7.106729 41 1 0 1.959301 8.679494 2.416374 42 1 0 0.452551 10.813418 -0.988217 43 1 0 -1.576567 11.472916 0.358254 44 1 0 -0.940305 11.089426 4.830624 45 1 0 -0.256489 10.114574 6.143209 46 1 0 -0.483932 6.497378 3.634076 47 1 0 -2.259259 6.513446 3.636412 48 1 0 -1.368454 7.423873 2.405821 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.922312 0.000000 3 F 8.717427 5.423034 0.000000 4 O 4.641383 4.246343 4.794274 0.000000 5 N 5.444035 3.892379 5.611242 2.848130 0.000000 6 N 5.927724 5.193825 6.211650 3.089304 1.350393 7 N 7.630560 5.341979 5.674076 4.503485 2.192111 8 N 2.556170 5.270352 7.410442 2.765481 4.379391 9 N 9.349873 12.701483 13.154010 9.019396 10.173793 10 C 7.209816 5.856602 6.195762 4.069351 2.082660 11 C 6.598141 4.033528 5.268348 3.814061 1.346097 12 C 4.088453 3.016568 5.831956 2.422651 1.445700 13 C 4.036674 2.886882 4.882178 1.403391 2.499969 14 C 2.848277 3.008266 5.879264 2.439416 3.847987 15 C 3.715975 3.810018 5.598586 2.961013 5.058047 16 C 1.737810 4.232023 7.163095 2.934550 4.264953 17 C 1.714948 6.342576 9.528588 4.981530 5.922419 18 C 2.543481 6.357046 8.779956 4.077639 5.341397 19 C 8.189727 11.584494 12.253441 7.984470 9.173453 20 C 3.983259 7.641687 9.478470 4.755268 6.053144 21 C 4.700010 8.732648 10.835075 6.077798 7.046592 22 C 6.074501 9.958747 11.631956 6.965165 7.957461 23 C 6.765347 10.226372 11.213899 6.770571 8.005412 24 C 6.297212 9.317501 9.909043 5.613785 7.145449 25 C 4.981832 7.997565 8.971082 4.475623 6.121642 26 C 5.266554 2.375434 3.626658 2.358708 3.021610 27 C 6.424699 3.624940 2.348326 2.648796 3.667113 28 C 7.594729 4.078909 1.344125 4.034505 4.686436 29 C 7.841754 3.617567 2.352329 4.948075 5.160814 30 C 6.928442 2.343892 3.609727 4.798660 4.721753 31 C 5.608108 1.354903 4.068389 3.687030 3.689119 32 H 7.994298 6.931704 6.843303 4.793949 3.124786 33 H 6.784963 3.429434 5.072187 4.303355 2.136391 34 H 4.107357 4.782620 5.739359 0.977393 3.235254 35 H 2.844261 2.291432 6.230102 3.356929 4.116599 36 H 2.449199 7.253081 10.608338 6.045405 6.846043 37 H 4.424269 8.742985 11.364889 6.579668 7.295983 38 H 6.771311 10.820899 12.680491 7.986270 8.805341 39 H 7.122523 9.757383 9.747618 5.801832 7.473972 40 H 4.925768 7.377861 7.961506 3.627794 5.625358 41 H 6.561854 4.514052 2.590116 2.249196 3.779842 42 H 8.875267 4.505112 2.596590 5.992301 6.130326 43 H 7.369727 2.555279 4.509679 5.768241 5.451842 44 H 4.154747 2.315659 6.152689 3.361341 2.072819 45 H 3.493945 3.843437 6.773107 2.724634 2.043143 46 H 4.209972 4.652464 5.472922 2.626608 5.185003 47 H 3.464764 4.390637 6.573840 3.943764 5.962005 48 H 4.611181 3.469975 4.882251 3.361991 5.264101 6 7 8 9 10 6 N 0.000000 7 N 2.262876 0.000000 8 N 4.441570 6.435649 0.000000 9 N 9.183840 11.271769 7.633103 0.000000 10 C 1.321727 1.358182 5.736815 9.957018 0.000000 11 C 2.203814 1.321808 5.670644 11.346429 2.086681 12 C 2.433194 3.602927 3.376502 10.051510 3.472307 13 C 3.300470 4.419444 2.972269 10.015774 4.295617 14 C 4.609962 5.902241 2.478147 10.052635 5.731076 15 C 5.742540 6.941946 3.172658 10.365059 6.789776 16 C 4.708981 6.432063 1.304747 8.894476 5.982424 17 C 6.024102 8.037147 2.306654 7.760794 7.340256 18 C 5.238471 7.367701 1.378609 6.862937 6.544663 19 C 8.249257 10.395406 6.487260 1.163064 9.107406 20 C 5.628111 7.868424 2.462858 5.393499 6.850909 21 C 6.538065 8.792327 3.732576 4.832375 7.715865 22 C 7.264169 9.515901 4.877802 3.510128 8.333822 23 C 7.193531 9.404973 5.090139 2.592299 8.170798 24 C 6.373696 8.543756 4.252005 3.511433 7.354006 25 C 5.539876 7.737801 2.871012 4.834140 6.654057 26 C 4.033760 4.385128 4.429253 11.351386 4.667874 27 C 4.410500 4.499249 5.185513 11.517949 4.796491 28 C 5.498621 5.081120 6.535057 12.831772 5.648376 29 C 6.191079 5.538900 7.210539 13.923300 6.322355 30 C 5.929514 5.442143 6.691983 13.795936 6.224788 31 C 4.919703 4.885082 5.366957 12.576425 5.447210 32 H 2.100819 2.150900 6.355506 9.658648 1.081856 33 H 3.232641 2.148794 6.166627 12.291524 3.146614 34 H 3.247195 5.033964 1.916718 8.167364 4.388972 35 H 5.086243 6.135696 3.322264 10.948820 6.145618 36 H 6.893218 8.925610 3.350540 7.716920 8.192991 37 H 6.903122 9.111515 4.073288 5.635857 8.104782 38 H 8.093204 10.325062 5.836142 3.492077 9.130557 39 H 6.636623 8.693761 4.891985 3.494869 7.497328 40 H 5.132432 7.224694 2.524705 5.648323 6.224297 41 H 4.199323 4.564550 4.928017 10.709429 4.598693 42 H 7.139658 6.266660 8.283675 14.924776 7.149324 43 H 6.725915 6.112020 7.453353 14.709296 6.993322 44 H 3.260678 3.958121 4.089052 10.982960 4.117752 45 H 2.519285 4.186328 2.765971 9.227451 3.748316 46 H 5.644309 6.975025 2.990957 9.638843 6.676211 47 H 6.640194 7.930151 3.470092 10.544175 7.749319 48 H 6.089318 6.953957 4.179883 11.327730 6.994901 11 12 13 14 15 11 C 0.000000 12 C 2.524565 0.000000 13 C 3.388762 1.554224 0.000000 14 C 4.798774 2.544560 1.566221 0.000000 15 C 5.898190 3.919107 2.563772 1.534438 0.000000 16 C 5.452667 2.969491 2.522875 1.504267 2.481318 17 C 7.212945 4.789307 4.818573 3.915603 4.673138 18 C 6.675770 4.387635 4.271684 3.671105 4.347228 19 C 10.383865 8.973920 8.931722 8.921169 9.263589 20 C 7.392170 5.369034 5.284860 4.934025 5.478675 21 C 8.379521 6.411756 6.530173 6.146774 6.769548 22 C 9.260325 7.492323 7.597170 7.345129 7.885389 23 C 9.265059 7.684516 7.632053 7.544232 7.934382 24 C 8.381274 6.840520 6.600787 6.599560 6.872634 25 C 7.403686 5.641566 5.345189 5.237460 5.562331 26 C 3.317128 2.518119 1.524994 2.537912 2.998430 27 C 3.741877 3.586785 2.534301 3.622928 3.665009 28 C 4.408537 4.728597 3.809564 4.770507 4.656853 29 C 4.714795 5.088784 4.354173 5.125964 5.095358 30 C 4.378859 4.399515 3.851639 4.424461 4.636264 31 C 3.683394 3.113876 2.564738 3.127737 3.616363 32 H 3.131471 4.458967 5.220924 6.634594 7.640520 33 H 1.081069 2.860235 3.594270 4.874960 5.921368 34 H 4.394277 2.661274 1.923745 2.476278 3.072550 35 H 4.912051 2.737923 2.169051 1.093480 2.154571 36 H 8.130980 5.747377 5.877875 4.951785 5.672245 37 H 8.619827 6.563994 6.821787 6.313131 7.047504 38 H 10.096207 8.353202 8.558813 8.276125 8.864128 39 H 8.632695 7.297989 6.942245 7.075431 7.214486 40 H 6.856680 5.154860 4.629041 4.613512 4.790586 41 H 4.029722 3.826516 2.725395 3.862850 3.818089 42 H 5.547658 6.136990 5.438046 6.176698 6.058998 43 H 5.024641 5.080454 4.701004 5.099556 5.348803 44 H 2.722206 1.091211 2.189402 2.814671 4.226144 45 H 3.300998 1.091336 2.177555 2.731171 4.177300 46 H 6.082131 4.225620 2.786888 2.169895 1.092406 47 H 6.849155 4.711693 3.515118 2.171810 1.093040 48 H 5.881387 4.241644 2.830941 2.174930 1.092708 16 17 18 19 20 16 C 0.000000 17 C 2.433321 0.000000 18 C 2.229695 1.371871 0.000000 19 C 7.740755 6.611451 5.699879 0.000000 20 C 3.597256 2.535839 1.469537 4.230437 0.000000 21 C 4.722833 3.029001 2.502969 3.717951 1.403073 22 C 5.979350 4.406669 3.774514 2.452439 2.424829 23 C 6.327856 5.207201 4.270654 1.429236 2.801202 24 C 5.545033 4.944351 3.764555 2.452854 2.425106 25 C 4.161398 3.763890 2.486768 3.718974 1.402459 26 C 3.865337 6.248182 5.757880 10.295885 6.765829 27 C 4.872881 7.237981 6.553767 10.527723 7.370427 28 C 6.127709 8.531069 7.906743 11.862530 8.750320 29 C 6.579261 8.992340 8.555219 12.914392 9.549921 30 C 5.874879 8.222857 7.968385 12.735881 9.099139 31 C 4.533499 6.861071 6.616160 11.495568 7.771084 32 H 6.766654 7.938125 7.054427 8.902588 7.150105 33 H 5.732908 7.627691 7.224649 11.299218 8.088715 34 H 2.431061 4.181526 3.166409 7.104312 3.778836 35 H 2.119283 4.263773 4.332874 9.803784 5.702935 36 H 3.492116 1.080562 2.215686 6.607517 2.940390 37 H 4.829223 2.742001 2.729826 4.583340 2.163138 38 H 6.866916 5.070016 4.648529 2.674750 3.408171 39 H 6.187047 5.883379 4.634019 2.675892 3.408471 40 H 3.783199 4.034601 2.687247 4.593215 2.152228 41 H 4.889327 7.133892 6.273797 9.762184 6.903706 42 H 7.643480 10.059037 9.631592 13.931789 10.620129 43 H 6.520708 8.784630 8.671309 13.631086 9.876853 44 H 3.383725 5.143332 5.012082 9.889180 6.133637 45 H 2.554148 3.924902 3.538969 8.136061 4.485790 46 H 2.767144 4.797974 4.189084 8.574521 5.085195 47 H 2.690778 4.482557 4.395140 9.433948 5.581218 48 H 3.436310 5.707168 5.403770 10.242331 6.526817 21 22 23 24 25 21 C 0.000000 22 C 1.385203 0.000000 23 C 2.411816 1.402741 0.000000 24 C 2.790073 2.427805 1.401745 0.000000 25 C 2.415414 2.790015 2.411793 1.386223 0.000000 26 C 8.038723 9.080460 9.035662 7.927217 6.716360 27 C 8.702550 9.610736 9.366149 8.144264 7.059308 28 C 10.085845 10.994180 10.725083 9.481168 8.420620 29 C 10.849316 11.857328 11.714446 10.524960 9.383019 30 C 10.333170 11.441177 11.461185 10.366232 9.135287 31 C 8.979339 10.111189 10.192692 9.150211 7.887603 32 H 7.922843 8.373499 8.107629 7.346537 6.837427 33 H 9.103576 10.068857 10.130466 9.229300 8.171930 34 H 5.108978 6.003747 5.850934 4.734170 3.541308 35 H 6.804339 8.074435 8.403727 7.546527 6.171361 36 H 2.932341 4.252798 5.275536 5.288171 4.291235 37 H 1.085076 2.133078 3.389864 3.874911 3.403885 38 H 2.147335 1.084662 2.159171 3.410174 3.874649 39 H 3.874843 3.410468 2.158383 1.084778 2.148391 40 H 3.397309 3.874183 3.395171 2.143039 1.084191 41 H 8.253297 9.046866 8.671144 7.397514 6.413856 42 H 11.926520 12.923493 12.751658 11.541528 10.421488 43 H 11.064686 12.224893 12.327786 11.278513 10.014878 44 H 7.098114 8.256965 8.570617 7.793855 6.557315 45 H 5.426016 6.527688 6.827921 6.109281 4.918547 46 H 6.442096 7.429288 7.308240 6.150794 4.920445 47 H 6.779014 7.935140 8.090055 7.124725 5.812756 48 H 7.832578 8.935470 8.935626 7.822574 6.540394 26 27 28 29 30 26 C 0.000000 27 C 1.395911 0.000000 28 C 2.410304 1.386701 0.000000 29 C 2.829280 2.430473 1.386428 0.000000 30 C 2.445868 2.787276 2.383030 1.391386 0.000000 31 C 1.396728 2.380961 2.724299 2.396730 1.385629 32 H 5.638283 5.629420 6.454808 7.218822 7.226490 33 H 3.163239 3.683947 4.097669 4.094857 3.621590 34 H 3.196218 3.611383 4.996521 5.879397 5.636228 35 H 2.765113 4.043005 5.001112 5.058358 4.105298 36 H 7.302317 8.314191 9.602143 10.032832 9.218693 37 H 8.341817 9.146928 10.517397 11.167295 10.526697 38 H 10.058683 10.634552 12.020293 12.854108 12.391854 39 H 8.150243 8.182473 9.464973 10.601084 10.584232 40 H 5.897454 6.123881 7.462336 8.473556 8.317763 41 H 2.147496 1.082750 2.148322 3.405875 3.869937 42 H 3.913246 3.406977 2.148860 1.084163 2.164793 43 H 3.413056 3.871190 3.380956 2.164689 1.084449 44 H 2.742015 3.991976 4.931938 4.989360 4.054723 45 H 3.462762 4.491334 5.717433 6.141308 5.436166 46 H 3.324125 3.653947 4.733630 5.438514 5.221744 47 H 4.007963 4.727078 5.638552 5.958999 5.404780 48 H 2.666615 3.192121 3.927455 4.234301 3.845797 31 32 33 34 35 31 C 0.000000 32 H 6.485877 0.000000 33 H 3.118422 4.162490 0.000000 34 H 4.435592 5.020107 4.971536 0.000000 35 H 2.833864 7.123857 4.783822 3.479599 0.000000 36 H 7.858933 8.741197 8.550648 5.223979 5.207010 37 H 9.149374 8.377553 9.278963 5.637172 6.817714 38 H 11.045748 9.127364 10.908448 7.027151 8.943019 39 H 9.445591 7.402141 9.505380 5.022502 8.084620 40 H 7.129626 6.475823 7.585926 2.757304 5.630152 41 H 3.369531 5.288570 4.240781 3.171405 4.523044 42 H 3.390734 8.002088 4.862019 6.933425 6.065335 43 H 2.136356 8.015601 4.126201 6.557514 4.577490 44 H 2.809100 5.155182 2.682101 3.643056 2.561364 45 H 4.107631 4.597734 3.789301 2.556655 3.021121 46 H 4.247831 7.419806 6.259207 2.651606 3.062893 47 H 4.427762 8.597275 6.840039 3.881778 2.513499 48 H 3.064319 7.889435 5.745003 3.746693 2.475770 36 37 38 39 40 36 H 0.000000 37 H 2.312858 0.000000 38 H 4.712840 2.457188 0.000000 39 H 6.302143 4.959648 4.305822 0.000000 40 H 4.763135 4.300683 4.958827 2.472909 0.000000 41 H 8.210928 8.808449 10.092393 7.334064 5.433684 42 H 11.095617 12.250404 13.925617 11.576164 9.491731 43 H 9.731318 11.175124 13.144407 11.548644 9.238890 44 H 6.034507 7.109560 9.064485 8.308902 6.115104 45 H 4.830504 5.527247 7.346045 6.681067 4.607074 46 H 5.808963 6.878073 8.454568 6.377239 4.041260 47 H 5.372681 6.965337 8.864403 7.543133 5.155870 48 H 6.703276 8.112588 9.924791 8.087708 5.702740 41 42 43 44 45 41 H 0.000000 42 H 4.291290 0.000000 43 H 4.953930 2.522942 0.000000 44 H 4.477063 5.989586 4.533651 0.000000 45 H 4.567108 7.200580 6.087150 1.772235 0.000000 46 H 3.494827 6.393026 6.056470 4.767275 4.408127 47 H 4.896581 6.872471 5.984039 4.909722 4.823198 48 H 3.556775 5.130747 4.542091 4.415796 4.737552 46 47 48 46 H 0.000000 47 H 1.775401 0.000000 48 H 1.774650 1.771091 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2295883 0.0722157 0.0655256 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2351755568 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-53453.chk" B after Tr= -0.000016 -0.000008 0.000012 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40649283. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 1486. Iteration 1 A*A^-1 deviation from orthogonality is 2.21D-15 for 1297 6. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 733. Iteration 1 A^-1*A deviation from orthogonality is 1.97D-15 for 1100 308. Error on total polarization charges = 0.00935 SCF Done: E(RAPF) = -1794.20712089 A.U. after 4 cycles NFock= 4 Conv=0.31D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000019 0.000000265 -0.000000099 2 9 0.000000349 0.000000752 0.000000510 3 9 0.000000042 0.000000689 0.000000028 4 8 0.000000004 -0.000000024 0.000000015 5 7 0.000000206 0.000000072 0.000000370 6 7 0.000000503 -0.000000386 0.000000320 7 7 0.000000553 -0.000000200 0.000000755 8 7 -0.000000331 0.000000098 -0.000000377 9 7 -0.000000527 -0.000001610 -0.000000938 10 6 0.000000517 -0.000000320 0.000000546 11 6 0.000000616 -0.000000009 0.000000669 12 6 0.000000118 -0.000000045 0.000000384 13 6 -0.000000017 0.000000439 -0.000000040 14 6 -0.000000059 0.000000540 0.000000066 15 6 -0.000000181 0.000000570 -0.000000211 16 6 0.000000150 0.000000116 -0.000000141 17 6 -0.000000237 -0.000000100 -0.000000071 18 6 -0.000000176 -0.000000292 -0.000000204 19 6 -0.000000243 -0.000001498 -0.000000620 20 6 -0.000000191 -0.000000585 -0.000000239 21 6 -0.000000187 -0.000000744 -0.000000301 22 6 -0.000000163 -0.000001072 -0.000000538 23 6 -0.000000459 -0.000001060 -0.000000670 24 6 -0.000000366 -0.000000921 -0.000000607 25 6 -0.000000189 -0.000000704 -0.000000512 26 6 0.000000026 0.000000558 0.000000164 27 6 -0.000000080 0.000000565 0.000000169 28 6 0.000000057 0.000000636 0.000000387 29 6 0.000000133 0.000001014 0.000000237 30 6 0.000000182 0.000001014 0.000000430 31 6 0.000000256 0.000000662 0.000000633 32 1 0.000000463 -0.000000611 0.000000496 33 1 0.000000514 0.000000268 0.000000700 34 1 -0.000000050 -0.000000063 -0.000000082 35 1 0.000000008 0.000000581 0.000000120 36 1 -0.000000069 -0.000000209 -0.000000131 37 1 -0.000000129 -0.000000665 -0.000000287 38 1 -0.000000211 -0.000001199 -0.000000508 39 1 -0.000000436 -0.000000988 -0.000000713 40 1 -0.000000353 -0.000000455 -0.000000531 41 1 -0.000000060 0.000000345 -0.000000075 42 1 0.000000157 0.000001145 0.000000372 43 1 0.000000258 0.000001197 0.000000572 44 1 0.000000348 0.000000336 0.000000405 45 1 0.000000241 -0.000000049 0.000000311 46 1 -0.000000382 0.000000450 -0.000000361 47 1 -0.000000349 0.000000702 -0.000000281 48 1 -0.000000232 0.000000796 -0.000000125 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001610 RMS 0.000000501 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000332 RMS 0.000000062 Search for a local minimum. Step number 182 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 182 DE= 4.05D-11 DEPred=-1.29D-11 R=-3.14D+00 Trust test=-3.14D+00 RLast= 7.34D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 -1 0 -1 0 0 0 -1 -1 0 -1 -1 0 0 -1 0 0 ITU= -1 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 0 0 -1 0 -1 ITU= -1 0 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 -1 -1 0 -1 0 ITU= 0 -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 ITU= -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 Eigenvalues --- 0.00222 0.00286 0.00302 0.00402 0.00504 Eigenvalues --- 0.00813 0.00948 0.01268 0.01473 0.01637 Eigenvalues --- 0.01795 0.01929 0.02049 0.02068 0.02079 Eigenvalues --- 0.02129 0.02143 0.02154 0.02175 0.02186 Eigenvalues --- 0.02195 0.02202 0.02213 0.02229 0.02234 Eigenvalues --- 0.02255 0.02268 0.02290 0.02305 0.02413 Eigenvalues --- 0.02476 0.02502 0.03123 0.04586 0.04694 Eigenvalues --- 0.04884 0.05088 0.05497 0.05563 0.05582 Eigenvalues --- 0.05801 0.06104 0.06284 0.06627 0.07318 Eigenvalues --- 0.07400 0.08459 0.08638 0.09900 0.12600 Eigenvalues --- 0.15078 0.15507 0.15784 0.15944 0.15959 Eigenvalues --- 0.15994 0.16001 0.16002 0.16011 0.16021 Eigenvalues --- 0.16026 0.16121 0.16191 0.16967 0.18637 Eigenvalues --- 0.19119 0.19349 0.20690 0.21998 0.22062 Eigenvalues --- 0.22355 0.22818 0.23015 0.23409 0.23760 Eigenvalues --- 0.23982 0.24477 0.24678 0.24852 0.24981 Eigenvalues --- 0.25087 0.25173 0.25808 0.26404 0.26583 Eigenvalues --- 0.27226 0.28521 0.29405 0.30088 0.31096 Eigenvalues --- 0.32188 0.33623 0.34445 0.34502 0.34532 Eigenvalues --- 0.34671 0.34741 0.34816 0.34997 0.35354 Eigenvalues --- 0.35415 0.35439 0.35466 0.35496 0.35577 Eigenvalues --- 0.35686 0.35982 0.36126 0.36543 0.37110 Eigenvalues --- 0.39627 0.40892 0.41299 0.42137 0.42340 Eigenvalues --- 0.42872 0.44216 0.45320 0.45568 0.46570 Eigenvalues --- 0.46785 0.46879 0.47225 0.47366 0.47549 Eigenvalues --- 0.47935 0.48504 0.49181 0.51298 0.51475 Eigenvalues --- 0.52637 0.53756 0.54057 0.56218 0.59269 Eigenvalues --- 0.65091 0.67583 1.26679 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 182 181 180 179 178 177 176 175 174 173 RFO step: Lambda=-4.97978045D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.21648120D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002438 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28399 0.00000 0.00000 0.00000 0.00000 3.28399 R2 3.24078 0.00000 0.00000 0.00000 0.00000 3.24078 R3 2.56039 -0.00000 0.00000 -0.00000 -0.00000 2.56039 R4 2.54003 0.00000 0.00000 0.00000 0.00000 2.54003 R5 2.65202 0.00000 0.00000 0.00000 0.00000 2.65202 R6 1.84701 0.00000 0.00000 0.00000 0.00000 1.84701 R7 2.55187 0.00000 0.00000 0.00000 0.00000 2.55187 R8 2.54375 -0.00000 0.00000 -0.00000 -0.00000 2.54375 R9 2.73198 0.00000 0.00000 0.00000 0.00000 2.73198 R10 2.49770 0.00000 0.00000 -0.00000 -0.00000 2.49770 R11 2.56659 -0.00000 0.00000 -0.00000 -0.00000 2.56659 R12 2.49785 0.00000 0.00000 0.00000 0.00000 2.49785 R13 2.46561 -0.00000 0.00000 -0.00000 -0.00000 2.46561 R14 2.60519 0.00000 0.00000 0.00000 0.00000 2.60519 R15 2.19787 -0.00000 0.00000 -0.00000 -0.00000 2.19787 R16 2.04441 -0.00000 0.00000 -0.00000 -0.00000 2.04441 R17 2.04293 0.00000 0.00000 0.00000 0.00000 2.04293 R18 2.93706 -0.00000 0.00000 -0.00000 -0.00000 2.93706 R19 2.06209 0.00000 0.00000 0.00000 0.00000 2.06209 R20 2.06233 0.00000 0.00000 0.00000 0.00000 2.06233 R21 2.95973 -0.00000 0.00000 0.00000 0.00000 2.95973 R22 2.88182 -0.00000 0.00000 -0.00000 -0.00000 2.88182 R23 2.89967 -0.00000 0.00000 -0.00000 -0.00000 2.89967 R24 2.84265 -0.00000 0.00000 -0.00000 -0.00000 2.84265 R25 2.06638 0.00000 0.00000 0.00000 0.00000 2.06638 R26 2.06435 -0.00000 0.00000 -0.00000 -0.00000 2.06435 R27 2.06555 0.00000 0.00000 0.00000 0.00000 2.06555 R28 2.06492 -0.00000 0.00000 -0.00000 -0.00000 2.06492 R29 2.59246 0.00000 0.00000 -0.00000 -0.00000 2.59246 R30 2.04197 0.00000 0.00000 0.00000 0.00000 2.04197 R31 2.77702 0.00000 0.00000 0.00000 0.00000 2.77702 R32 2.70086 0.00000 0.00000 0.00000 0.00000 2.70086 R33 2.65142 0.00000 0.00000 -0.00000 -0.00000 2.65142 R34 2.65026 0.00000 0.00000 0.00000 0.00000 2.65026 R35 2.61765 0.00000 0.00000 0.00000 0.00000 2.61765 R36 2.05050 0.00000 0.00000 0.00000 0.00000 2.05050 R37 2.65080 -0.00000 0.00000 -0.00000 -0.00000 2.65080 R38 2.04971 -0.00000 0.00000 0.00000 0.00000 2.04971 R39 2.64891 0.00000 0.00000 0.00000 0.00000 2.64891 R40 2.61958 -0.00000 0.00000 -0.00000 -0.00000 2.61958 R41 2.04993 -0.00000 0.00000 -0.00000 -0.00000 2.04993 R42 2.04882 0.00000 0.00000 0.00000 0.00000 2.04882 R43 2.63789 -0.00000 0.00000 -0.00000 -0.00000 2.63789 R44 2.63943 -0.00000 0.00000 -0.00000 -0.00000 2.63943 R45 2.62049 -0.00000 0.00000 -0.00000 -0.00000 2.62049 R46 2.04610 -0.00000 0.00000 -0.00000 -0.00000 2.04610 R47 2.61997 0.00000 0.00000 0.00000 0.00000 2.61997 R48 2.62934 0.00000 0.00000 0.00000 0.00000 2.62934 R49 2.04877 0.00000 0.00000 0.00000 0.00000 2.04877 R50 2.61846 0.00000 0.00000 0.00000 0.00000 2.61846 R51 2.04931 0.00000 0.00000 0.00000 0.00000 2.04931 A1 1.56409 0.00000 0.00000 0.00000 0.00000 1.56409 A2 1.85758 0.00000 0.00000 0.00000 0.00000 1.85758 A3 1.91338 -0.00000 0.00000 -0.00000 -0.00000 1.91338 A4 2.11061 0.00000 0.00000 0.00000 0.00000 2.11061 A5 2.25878 0.00000 0.00000 0.00000 0.00000 2.25878 A6 1.78733 0.00000 0.00000 0.00000 0.00000 1.78734 A7 1.78476 0.00000 0.00000 -0.00000 -0.00000 1.78476 A8 1.96107 0.00000 0.00000 0.00000 0.00000 1.96107 A9 2.01072 -0.00000 0.00000 -0.00000 -0.00000 2.01072 A10 2.12132 0.00000 0.00000 0.00000 0.00000 2.12132 A11 2.15113 0.00000 0.00000 -0.00000 -0.00000 2.15113 A12 1.92858 0.00000 0.00000 0.00000 0.00000 1.92858 A13 2.14607 -0.00000 0.00000 -0.00000 -0.00000 2.14607 A14 2.20848 -0.00000 0.00000 -0.00000 -0.00000 2.20848 A15 1.96939 0.00000 0.00000 0.00000 0.00000 1.96939 A16 1.89858 -0.00000 0.00000 -0.00000 -0.00000 1.89858 A17 1.85784 -0.00000 0.00000 0.00000 0.00000 1.85784 A18 1.92835 -0.00000 0.00000 -0.00000 -0.00000 1.92835 A19 1.91199 -0.00000 0.00000 0.00000 0.00000 1.91199 A20 1.89515 0.00000 0.00000 0.00000 0.00000 1.89515 A21 1.91794 0.00000 0.00000 0.00000 0.00000 1.91794 A22 1.92584 0.00000 0.00000 -0.00000 -0.00000 1.92584 A23 1.87165 0.00000 0.00000 0.00000 0.00000 1.87165 A24 1.90700 -0.00000 0.00000 -0.00000 -0.00000 1.90699 A25 1.91502 -0.00000 0.00000 -0.00000 -0.00000 1.91502 A26 1.92623 0.00000 0.00000 -0.00000 -0.00000 1.92623 A27 1.94689 0.00000 0.00000 0.00000 0.00000 1.94689 A28 1.92833 -0.00000 0.00000 -0.00000 -0.00000 1.92833 A29 1.88421 -0.00000 0.00000 0.00000 0.00000 1.88421 A30 1.91082 -0.00000 0.00000 0.00000 0.00000 1.91082 A31 1.90224 -0.00000 0.00000 -0.00000 -0.00000 1.90224 A32 1.89015 0.00000 0.00000 0.00000 0.00000 1.89015 A33 1.92431 0.00000 0.00000 0.00000 0.00000 1.92431 A34 1.92629 -0.00000 0.00000 -0.00000 -0.00000 1.92629 A35 1.93096 -0.00000 0.00000 -0.00000 -0.00000 1.93095 A36 1.89643 -0.00000 0.00000 0.00000 0.00000 1.89643 A37 1.89567 -0.00000 0.00000 0.00000 0.00000 1.89567 A38 1.88930 0.00000 0.00000 0.00000 0.00000 1.88930 A39 1.98177 -0.00000 0.00000 -0.00000 -0.00000 1.98177 A40 2.14274 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2.09597 A59 2.09304 0.00000 0.00000 0.00000 0.00000 2.09304 A60 2.09057 -0.00000 0.00000 -0.00000 -0.00000 2.09057 A61 2.09303 -0.00000 0.00000 -0.00000 -0.00000 2.09303 A62 2.09958 0.00000 0.00000 0.00000 0.00000 2.09958 A63 2.10886 -0.00000 0.00000 -0.00000 -0.00000 2.10886 A64 2.08274 -0.00000 0.00000 -0.00000 -0.00000 2.08274 A65 2.09156 0.00000 0.00000 0.00000 0.00000 2.09156 A66 2.09976 0.00000 0.00000 0.00000 0.00000 2.09976 A67 2.14152 -0.00000 0.00000 -0.00000 -0.00000 2.14152 A68 2.04182 0.00000 0.00000 0.00000 0.00000 2.04182 A69 2.09510 -0.00000 0.00000 -0.00000 -0.00000 2.09510 A70 2.08655 0.00000 0.00000 0.00000 0.00000 2.08655 A71 2.10154 -0.00000 0.00000 -0.00000 -0.00000 2.10154 A72 2.07013 0.00000 0.00000 0.00000 0.00000 2.07013 A73 2.07623 -0.00000 0.00000 -0.00000 -0.00000 2.07623 A74 2.13682 -0.00000 0.00000 0.00000 0.00000 2.13682 A75 2.06226 -0.00000 0.00000 -0.00000 -0.00000 2.06226 A76 2.10090 0.00000 0.00000 0.00000 0.00000 2.10090 A77 2.12003 0.00000 0.00000 0.00000 0.00000 2.12003 A78 2.08259 -0.00000 0.00000 -0.00000 -0.00000 2.08259 A79 2.11945 0.00000 0.00000 0.00000 0.00000 2.11945 A80 2.08114 0.00000 0.00000 -0.00000 -0.00000 2.08114 A81 2.08334 -0.00000 0.00000 -0.00000 -0.00000 2.08334 A82 2.05206 0.00000 0.00000 0.00000 0.00000 2.05206 A83 2.14778 0.00000 0.00000 0.00000 0.00000 2.14778 A84 3.14103 -0.00000 0.00000 0.00000 0.00000 3.14103 A85 3.14245 0.00000 0.00000 0.00000 0.00000 3.14245 D1 0.00082 0.00000 0.00000 0.00000 0.00000 0.00082 D2 3.11686 0.00000 0.00000 0.00000 0.00000 3.11686 D3 0.00676 -0.00000 0.00000 -0.00000 -0.00000 0.00676 D4 -3.11186 -0.00000 0.00000 0.00000 0.00000 -3.11186 D5 1.27052 -0.00000 0.00000 0.00000 0.00000 1.27052 D6 -0.83348 0.00000 0.00000 0.00000 0.00000 -0.83348 D7 -2.93207 -0.00000 0.00000 0.00000 0.00000 -2.93207 D8 0.00186 0.00000 0.00000 0.00000 0.00000 0.00187 D9 3.11518 0.00000 0.00000 0.00000 0.00000 3.11518 D10 -0.00285 -0.00000 0.00000 -0.00000 -0.00000 -0.00285 D11 -3.13384 -0.00000 0.00000 -0.00000 -0.00000 -3.13384 D12 -3.11304 -0.00000 0.00000 -0.00000 -0.00000 -3.11304 D13 0.03915 -0.00000 0.00000 -0.00000 -0.00000 0.03915 D14 -1.56341 -0.00000 0.00000 0.00000 0.00000 -1.56341 D15 2.57340 0.00000 0.00000 0.00000 0.00000 2.57340 D16 0.53431 0.00000 0.00000 0.00000 0.00000 0.53431 D17 1.54369 -0.00000 0.00000 0.00000 0.00000 1.54370 D18 -0.60268 0.00000 0.00000 0.00001 0.00001 -0.60267 D19 -2.64177 0.00000 0.00000 0.00001 0.00001 -2.64176 D20 -0.00034 -0.00000 0.00000 -0.00000 -0.00000 -0.00034 D21 3.13368 -0.00000 0.00000 -0.00000 -0.00000 3.13367 D22 -0.00129 0.00000 0.00000 0.00000 0.00000 -0.00129 D23 -3.13516 0.00000 0.00000 0.00000 0.00000 -3.13516 D24 0.00243 0.00000 0.00000 0.00000 0.00000 0.00243 D25 3.13295 -0.00000 0.00000 0.00000 0.00000 3.13295 D26 -0.00822 -0.00000 0.00000 0.00000 0.00000 -0.00822 D27 -3.12400 -0.00000 0.00000 -0.00000 -0.00000 -3.12400 D28 0.01375 -0.00000 0.00000 -0.00000 -0.00000 0.01375 D29 3.14111 -0.00000 0.00000 -0.00000 -0.00000 3.14111 D30 0.92107 0.00000 0.00000 -0.00000 -0.00000 0.92107 D31 3.03642 0.00000 0.00000 -0.00000 -0.00000 3.03642 D32 -1.13276 -0.00000 0.00000 -0.00000 -0.00000 -1.13276 D33 3.05077 0.00000 0.00000 -0.00000 -0.00000 3.05077 D34 -1.11706 0.00000 0.00000 -0.00000 -0.00000 -1.11706 D35 0.99694 -0.00000 0.00000 -0.00000 -0.00000 0.99694 D36 -1.14529 0.00000 0.00000 -0.00000 -0.00000 -1.14529 D37 0.97006 0.00000 0.00000 -0.00000 -0.00000 0.97006 D38 3.08407 -0.00000 0.00000 -0.00000 -0.00000 3.08406 D39 -1.05489 -0.00000 0.00000 0.00000 0.00000 -1.05488 D40 1.07487 -0.00000 0.00000 0.00000 0.00000 1.07487 D41 3.13880 -0.00000 0.00000 0.00000 0.00000 3.13880 D42 3.11775 -0.00000 0.00000 -0.00000 -0.00000 3.11775 D43 -1.03568 -0.00000 0.00000 -0.00000 -0.00000 -1.03568 D44 1.02825 -0.00000 0.00000 0.00000 0.00000 1.02825 D45 1.01057 0.00000 0.00000 0.00000 0.00000 1.01057 D46 3.14033 0.00000 0.00000 0.00000 0.00000 3.14033 D47 -1.07893 0.00000 0.00000 0.00000 0.00000 -1.07893 D48 -0.01249 -0.00000 0.00000 -0.00000 -0.00000 -0.01249 D49 -3.14008 -0.00000 0.00000 -0.00000 -0.00000 -3.14008 D50 2.06998 0.00000 0.00000 0.00000 0.00000 2.06998 D51 -1.05761 0.00000 0.00000 0.00000 0.00000 -1.05761 D52 -2.11083 -0.00000 0.00000 -0.00000 -0.00000 -2.11083 D53 1.04477 -0.00000 0.00000 -0.00000 -0.00000 1.04477 D54 1.00718 0.00000 0.00000 0.00000 0.00000 1.00718 D55 3.10242 0.00000 0.00000 0.00000 0.00000 3.10242 D56 -1.09013 -0.00000 0.00000 0.00000 0.00000 -1.09012 D57 -1.13264 0.00000 0.00000 0.00000 0.00000 -1.13264 D58 0.96260 0.00000 0.00000 0.00000 0.00000 0.96261 D59 3.05324 0.00000 0.00000 0.00000 0.00000 3.05324 D60 3.08599 -0.00000 0.00000 0.00000 0.00000 3.08600 D61 -1.10195 0.00000 0.00000 0.00000 0.00000 -1.10194 D62 0.98869 -0.00000 0.00000 0.00000 0.00000 0.98869 D63 2.36179 -0.00000 0.00000 -0.00001 -0.00001 2.36178 D64 -0.80795 -0.00000 0.00000 -0.00001 -0.00001 -0.80795 D65 -1.77057 -0.00000 0.00000 -0.00001 -0.00001 -1.77058 D66 1.34288 -0.00000 0.00000 -0.00001 -0.00001 1.34288 D67 0.30149 -0.00000 0.00000 -0.00001 -0.00001 0.30148 D68 -2.86824 -0.00000 0.00000 -0.00001 -0.00001 -2.86825 D69 -0.01286 0.00000 0.00000 0.00000 0.00000 -0.01286 D70 -3.13910 0.00000 0.00000 0.00000 0.00000 -3.13910 D71 3.10336 0.00000 0.00000 -0.00000 -0.00000 3.10336 D72 -0.02288 0.00000 0.00000 -0.00000 -0.00000 -0.02288 D73 2.86915 -0.00000 0.00000 -0.00003 -0.00003 2.86911 D74 -0.27389 -0.00000 0.00000 -0.00003 -0.00003 -0.27393 D75 -0.28859 -0.00000 0.00000 -0.00003 -0.00003 -0.28862 D76 2.85156 -0.00000 0.00000 -0.00003 -0.00003 2.85152 D77 3.12972 -0.00000 0.00000 -0.00000 -0.00000 3.12972 D78 -0.03088 -0.00000 0.00000 -0.00000 -0.00000 -0.03088 D79 -0.01044 0.00000 0.00000 -0.00000 -0.00000 -0.01044 D80 3.11215 -0.00000 0.00000 -0.00000 -0.00000 3.11215 D81 -3.13287 0.00000 0.00000 0.00000 0.00000 -3.13286 D82 0.00039 0.00000 0.00000 0.00000 0.00000 0.00039 D83 0.00731 0.00000 0.00000 0.00000 0.00000 0.00732 D84 3.14057 -0.00000 0.00000 0.00000 0.00000 3.14057 D85 0.00632 -0.00000 0.00000 0.00000 0.00000 0.00632 D86 3.13841 -0.00000 0.00000 -0.00000 -0.00000 3.13841 D87 -3.11651 0.00000 0.00000 0.00000 0.00000 -3.11651 D88 0.01558 0.00000 0.00000 0.00000 0.00000 0.01558 D89 3.13927 0.00000 0.00000 0.00000 0.00000 3.13927 D90 0.00104 0.00000 0.00000 0.00000 0.00000 0.00104 D91 0.00714 0.00000 0.00000 0.00000 0.00000 0.00714 D92 -3.13109 0.00000 0.00000 0.00000 0.00000 -3.13109 D93 3.14085 0.00000 0.00000 -0.00000 -0.00000 3.14085 D94 0.00278 0.00000 0.00000 0.00000 0.00000 0.00279 D95 -0.00411 0.00000 0.00000 -0.00000 -0.00000 -0.00411 D96 3.14101 0.00000 0.00000 -0.00000 -0.00000 3.14101 D97 -0.00013 -0.00000 0.00000 -0.00000 -0.00000 -0.00013 D98 -3.13335 0.00000 0.00000 -0.00000 -0.00000 -3.13335 D99 3.13792 -0.00000 0.00000 -0.00000 -0.00000 3.13792 D100 0.00470 0.00000 0.00000 -0.00000 -0.00000 0.00470 D101 -3.12829 0.00000 0.00000 -0.00000 -0.00000 -3.12829 D102 0.01275 0.00000 0.00000 -0.00000 -0.00000 0.01275 D103 0.00008 -0.00000 0.00000 -0.00000 -0.00000 0.00008 D104 3.14111 -0.00000 0.00000 -0.00000 -0.00000 3.14111 D105 -0.01083 0.00000 0.00000 0.00000 0.00000 -0.01083 D106 3.12856 0.00000 0.00000 0.00000 0.00000 3.12856 D107 -3.13886 0.00000 0.00000 0.00000 0.00000 -3.13885 D108 0.00053 0.00000 0.00000 0.00000 0.00000 0.00054 D109 3.14109 -0.00000 0.00000 0.00000 0.00000 3.14109 D110 -0.00063 0.00000 0.00000 0.00000 0.00000 -0.00063 D111 0.00006 -0.00000 0.00000 -0.00000 -0.00000 0.00006 D112 3.14153 0.00000 0.00000 -0.00000 -0.00000 3.14153 D113 -3.14116 0.00000 0.00000 0.00000 0.00000 -3.14116 D114 0.00016 0.00000 0.00000 0.00000 0.00000 0.00016 D115 0.00055 0.00000 0.00000 0.00000 0.00000 0.00055 D116 -3.14131 0.00000 0.00000 0.00000 0.00000 -3.14131 D117 0.00006 -0.00000 0.00000 -0.00000 -0.00000 0.00006 D118 -3.14080 -0.00000 0.00000 -0.00000 -0.00000 -3.14080 D119 -3.14126 0.00000 0.00000 -0.00000 -0.00000 -3.14126 D120 0.00106 0.00000 0.00000 -0.00000 -0.00000 0.00106 D121 3.13882 -0.00000 0.00000 -0.00000 -0.00000 3.13882 D122 -0.00061 -0.00000 0.00000 -0.00000 -0.00000 -0.00061 D123 -0.00349 -0.00000 0.00000 -0.00000 -0.00000 -0.00349 D124 3.14026 -0.00000 0.00000 -0.00000 -0.00000 3.14026 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000157 0.000006 NO RMS Displacement 0.000024 0.000004 NO Predicted change in Energy=-1.266693D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965002 7.977807 6.696177 2 9 0 -2.000555 10.814031 2.790447 3 9 0 2.384591 9.355879 -0.047434 4 8 0 1.084289 8.430110 4.473324 5 7 0 1.112231 11.209733 5.093615 6 7 0 2.117106 10.937280 5.953590 7 7 0 2.694595 12.634678 4.573026 8 7 0 -0.488042 7.380429 6.491698 9 7 0 3.764719 4.202458 11.976112 10 6 0 3.038849 11.816505 5.601006 11 6 0 1.474415 12.219250 4.280180 12 6 0 -0.110570 10.438701 5.111381 13 6 0 -0.053997 9.196426 4.179092 14 6 0 -1.351649 8.342115 4.377330 15 6 0 -1.365901 7.116376 3.454368 16 6 0 -1.473549 7.894170 5.808170 17 6 0 -2.183208 7.277923 8.052647 18 6 0 -0.863213 7.031637 7.771602 19 6 0 2.980865 4.684898 11.265098 20 6 0 0.124512 6.436284 8.682369 21 6 0 -0.109835 6.366578 10.063975 22 6 0 0.820467 5.791115 10.913781 23 6 0 2.016710 5.277017 10.391876 24 6 0 2.266420 5.348572 9.014409 25 6 0 1.326439 5.923420 8.173220 26 6 0 0.067775 9.647529 2.727444 27 6 0 1.184458 9.289985 1.969983 28 6 0 1.297012 9.716450 0.655297 29 6 0 0.330564 10.498859 0.042112 30 6 0 -0.788113 10.862853 0.785097 31 6 0 -0.898400 10.436317 2.098821 32 1 0 3.991809 11.872398 6.110080 33 1 0 0.826377 12.616676 3.511539 34 1 0 0.907649 7.989448 5.327673 35 1 0 -2.211410 8.975226 4.141365 36 1 0 -2.733401 7.070026 8.959113 37 1 0 -1.019821 6.780983 10.485381 38 1 0 0.631579 5.744539 11.980854 39 1 0 3.191752 4.951493 8.610884 40 1 0 1.515250 5.972331 7.106717 41 1 0 1.959310 8.679504 2.416375 42 1 0 0.452550 10.813418 -0.988218 43 1 0 -1.576572 11.472907 0.358252 44 1 0 -0.940312 11.089424 4.830615 45 1 0 -0.256500 10.114576 6.143205 46 1 0 -0.483919 6.497374 3.634078 47 1 0 -2.259246 6.513439 3.636407 48 1 0 -1.368438 7.423866 2.405819 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.922301 0.000000 3 F 8.717427 5.423033 0.000000 4 O 4.641381 4.246341 4.794277 0.000000 5 N 5.444023 3.892377 5.611244 2.848131 0.000000 6 N 5.927710 5.193823 6.211655 3.089304 1.350393 7 N 7.630547 5.341982 5.674088 4.503489 2.192111 8 N 2.556170 5.270349 7.410444 2.765482 4.379393 9 N 9.349873 12.701485 13.154016 9.019400 10.173808 10 C 7.209802 5.856602 6.195773 4.069354 2.082660 11 C 6.598129 4.033530 5.268354 3.814064 1.346097 12 C 4.088442 3.016563 5.831956 2.422652 1.445700 13 C 4.036670 2.886879 4.882178 1.403391 2.499969 14 C 2.848277 3.008263 5.879264 2.439416 3.847987 15 C 3.715982 3.810017 5.598587 2.961013 5.058048 16 C 1.737811 4.232018 7.163096 2.934549 4.264951 17 C 1.714949 6.342568 9.528589 4.981528 5.922409 18 C 2.543481 6.357040 8.779958 4.077638 5.341394 19 C 8.189726 11.584494 12.253448 7.984473 9.173465 20 C 3.983259 7.641683 9.478473 4.755268 6.053145 21 C 4.700011 8.732633 10.835067 6.077786 7.046565 22 C 6.074503 9.958735 11.631950 6.965155 7.957442 23 C 6.765347 10.226371 11.213904 6.770573 8.005421 24 C 6.297210 9.317511 9.909060 5.613801 7.145487 25 C 4.981830 7.997575 8.971099 4.475641 6.121680 26 C 5.266550 2.375434 3.626658 2.358709 3.021611 27 C 6.424698 3.624939 2.348326 2.648798 3.667114 28 C 7.594727 4.078909 1.344125 4.034507 4.686438 29 C 7.841750 3.617567 2.352329 4.948076 5.160816 30 C 6.928435 2.343892 3.609727 4.798661 4.721755 31 C 5.608102 1.354903 4.068389 3.687029 3.689119 32 H 7.994283 6.931704 6.843317 4.793953 3.124786 33 H 6.784953 3.429438 5.072191 4.303358 2.136391 34 H 4.107355 4.782618 5.739362 0.977393 3.235255 35 H 2.844260 2.291428 6.230101 3.356930 4.116600 36 H 2.449201 7.253073 10.608339 6.045402 6.846031 37 H 4.424272 8.742958 11.364871 6.579644 7.295931 38 H 6.771314 10.820880 12.680479 7.986253 8.805307 39 H 7.122521 9.757402 9.747645 5.801860 7.474032 40 H 4.925763 7.377881 7.961534 3.627832 5.625424 41 H 6.561855 4.514052 2.590116 2.249200 3.779844 42 H 8.875262 4.505112 2.596590 5.992303 6.130329 43 H 7.369719 2.555279 4.509679 5.768241 5.451842 44 H 4.154739 2.315651 6.152684 3.361341 2.072819 45 H 3.493929 3.843430 6.773109 2.724637 2.043144 46 H 4.209977 4.652464 5.472928 2.626609 5.185005 47 H 3.464774 4.390633 6.573841 3.943765 5.962004 48 H 4.611187 3.469975 4.882249 3.361989 5.264101 6 7 8 9 10 6 N 0.000000 7 N 2.262875 0.000000 8 N 4.441571 6.435652 0.000000 9 N 9.183857 11.271786 7.633104 0.000000 10 C 1.321727 1.358182 5.736817 9.957036 0.000000 11 C 2.203814 1.321808 5.670647 11.346445 2.086681 12 C 2.433195 3.602928 3.376505 10.051523 3.472307 13 C 3.300470 4.419447 2.972270 10.015779 4.295620 14 C 4.609961 5.902244 2.478146 10.052635 5.731077 15 C 5.742539 6.941950 3.172654 10.365052 6.789778 16 C 4.708978 6.432061 1.304747 8.894475 5.982421 17 C 6.024089 8.037135 2.306655 7.760792 7.340242 18 C 5.238466 7.367696 1.378609 6.862937 6.544658 19 C 8.249272 10.395421 6.487260 1.163064 9.107421 20 C 5.628111 7.868425 2.462858 5.393499 6.850908 21 C 6.538032 8.792293 3.732573 4.832375 7.715829 22 C 7.264144 9.515875 4.877800 3.510128 8.333795 23 C 7.193542 9.404983 5.090139 2.592299 8.170808 24 C 6.373740 8.543801 4.252008 3.511433 7.354055 25 C 5.539920 7.737844 2.871016 4.834140 6.654103 26 C 4.033761 4.385135 4.429253 11.351390 4.667879 27 C 4.410503 4.499258 5.185515 11.517955 4.796498 28 C 5.498625 5.081131 6.535058 12.831778 5.648386 29 C 6.191083 5.538912 7.210539 13.923305 6.322365 30 C 5.929516 5.442153 6.691982 13.795940 6.224795 31 C 4.919703 4.885088 5.366956 12.576428 5.447214 32 H 2.100819 2.150900 6.355508 9.658668 1.081856 33 H 3.232641 2.148794 6.166631 12.291538 3.146614 34 H 3.247195 5.033968 1.916719 8.167366 4.388974 35 H 5.086243 6.135699 3.322264 10.948822 6.145620 36 H 6.893203 8.925595 3.350540 7.716916 8.192974 37 H 6.903061 9.111452 4.073282 5.635858 8.104715 38 H 8.093162 10.325016 5.836139 3.492077 9.130508 39 H 6.636695 8.693836 4.891990 3.494868 7.497408 40 H 5.132510 7.224770 2.524712 5.648324 6.224379 41 H 4.199326 4.564558 4.928021 10.709436 4.598702 42 H 7.139662 6.266673 8.283675 14.924781 7.149335 43 H 6.725917 6.112029 7.453350 14.709299 6.993328 44 H 3.260679 3.958119 4.089057 10.982975 4.117751 45 H 2.519287 4.186327 2.765976 9.227467 3.748316 46 H 5.644310 6.975032 2.990952 9.638832 6.676216 47 H 6.640193 7.930155 3.470089 10.544167 7.749321 48 H 6.089316 6.953961 4.179879 11.327721 6.994904 11 12 13 14 15 11 C 0.000000 12 C 2.524565 0.000000 13 C 3.388765 1.554223 0.000000 14 C 4.798776 2.544559 1.566221 0.000000 15 C 5.898193 3.919106 2.563772 1.534438 0.000000 16 C 5.452666 2.969489 2.522874 1.504266 2.481318 17 C 7.212935 4.789300 4.818570 3.915603 4.673142 18 C 6.675767 4.387634 4.271683 3.671104 4.347228 19 C 10.383878 8.973931 8.931727 8.921169 9.263582 20 C 7.392172 5.369037 5.284861 4.934025 5.478673 21 C 8.379493 6.411737 6.530162 6.146770 6.769550 22 C 9.260304 7.492311 7.597162 7.345126 7.885389 23 C 9.265069 7.684525 7.632056 7.544232 7.934375 24 C 8.381313 6.840549 6.600803 6.599562 6.872623 25 C 7.403724 5.641596 5.345206 5.237463 5.562320 26 C 3.317133 2.518117 1.524993 2.537911 2.998430 27 C 3.741882 3.586785 2.534302 3.622929 3.665010 28 C 4.408543 4.728596 3.809564 4.770506 4.656853 29 C 4.714802 5.088782 4.354173 5.125963 5.095357 30 C 4.378865 4.399512 3.851637 4.424459 4.636263 31 C 3.683399 3.113872 2.564737 3.127734 3.616362 32 H 3.131471 4.458968 5.220927 6.634595 7.640523 33 H 1.081070 2.860235 3.594273 4.874963 5.921373 34 H 4.394279 2.661276 1.923746 2.476278 3.072549 35 H 4.912053 2.737923 2.169051 1.093480 2.154570 36 H 8.130968 5.747369 5.877872 4.951786 5.672250 37 H 8.619772 6.563955 6.821763 6.313123 7.047510 38 H 10.096169 8.353178 8.558798 8.276120 8.864132 39 H 8.632759 7.298034 6.942271 7.075436 7.214470 40 H 6.856747 5.154912 4.629073 4.613518 4.790567 41 H 4.029726 3.826517 2.725396 3.862852 3.818092 42 H 5.547665 6.136988 5.438046 6.176696 6.058998 43 H 5.024646 5.080451 4.701002 5.099553 5.348801 44 H 2.722204 1.091211 2.189401 2.814671 4.226144 45 H 3.300998 1.091336 2.177555 2.731169 4.177298 46 H 6.082136 4.225621 2.786890 2.169896 1.092406 47 H 6.849157 4.711692 3.515118 2.171809 1.093040 48 H 5.881390 4.241642 2.830940 2.174930 1.092708 16 17 18 19 20 16 C 0.000000 17 C 2.433321 0.000000 18 C 2.229695 1.371871 0.000000 19 C 7.740755 6.611449 5.699879 0.000000 20 C 3.597256 2.535839 1.469538 4.230436 0.000000 21 C 4.722831 3.029005 2.502969 3.717952 1.403073 22 C 5.979349 4.406671 3.774514 2.452439 2.424829 23 C 6.327855 5.207200 4.270653 1.429236 2.801201 24 C 5.545034 4.944347 3.764555 2.452854 2.425106 25 C 4.161400 3.763886 2.486768 3.718974 1.402459 26 C 3.865336 6.248179 5.757878 10.295889 6.765829 27 C 4.872882 7.237980 6.553768 10.527728 7.370428 28 C 6.127708 8.531068 7.906743 11.862535 8.750321 29 C 6.579259 8.992338 8.555217 12.914396 9.549922 30 C 5.874876 8.222852 7.968382 12.735884 9.099138 31 C 4.533495 6.861066 6.616157 11.495571 7.771082 32 H 6.766652 7.938110 7.054421 8.902605 7.150104 33 H 5.732908 7.627684 7.224647 11.299230 8.088717 34 H 2.431061 4.181524 3.166408 7.104314 3.778836 35 H 2.119283 4.263773 4.332874 9.803785 5.702936 36 H 3.492117 1.080562 2.215685 6.607513 2.940388 37 H 4.829218 2.742009 2.729825 4.583341 2.163138 38 H 6.866914 5.070020 4.648529 2.674750 3.408171 39 H 6.187050 5.883375 4.634019 2.675892 3.408471 40 H 3.783201 4.034594 2.687245 4.593216 2.152228 41 H 4.889329 7.133894 6.273800 9.762190 6.903710 42 H 7.643478 10.059035 9.631591 13.931794 10.620130 43 H 6.520704 8.784623 8.671305 13.631088 9.876851 44 H 3.383726 5.143328 5.012084 9.889194 6.133643 45 H 2.554145 3.924891 3.538968 8.136075 4.485795 46 H 2.767143 4.797977 4.189082 8.574512 5.085190 47 H 2.690779 4.482565 4.395142 9.433941 5.581217 48 H 3.436310 5.707172 5.403770 10.242324 6.526814 21 22 23 24 25 21 C 0.000000 22 C 1.385203 0.000000 23 C 2.411816 1.402740 0.000000 24 C 2.790074 2.427806 1.401745 0.000000 25 C 2.415414 2.790016 2.411793 1.386223 0.000000 26 C 8.038711 9.080451 9.035665 7.927231 6.716375 27 C 8.702540 9.610728 9.366153 8.144280 7.059324 28 C 10.085836 10.994173 10.725087 9.481184 8.420635 29 C 10.849306 11.857320 11.714449 10.524975 9.383033 30 C 10.333157 11.441167 11.461187 10.366245 9.135299 31 C 8.979326 10.111178 10.192693 9.150223 7.887615 32 H 7.922804 8.373467 8.107640 7.346590 6.837476 33 H 9.103552 10.068839 10.130475 9.229336 8.171965 34 H 5.108966 6.003738 5.850935 4.734184 3.541326 35 H 6.804336 8.074433 8.403728 7.546531 6.171365 36 H 2.932347 4.252801 5.275533 5.288163 4.291227 37 H 1.085076 2.133079 3.389864 3.874911 3.403885 38 H 2.147336 1.084662 2.159171 3.410175 3.874649 39 H 3.874843 3.410468 2.158383 1.084778 2.148391 40 H 3.397309 3.874184 3.395171 2.143039 1.084191 41 H 8.253289 9.046860 8.671149 7.397532 6.413875 42 H 11.926510 12.923485 12.751661 11.541543 10.421502 43 H 11.064673 12.224882 12.327787 11.278524 10.014889 44 H 7.098101 8.256957 8.570629 7.793885 6.557344 45 H 5.425997 6.527677 6.827933 6.109315 4.918582 46 H 6.442098 7.429286 7.308231 6.150778 4.920430 47 H 6.779024 7.935147 8.090049 7.124708 5.812739 48 H 7.832579 8.935469 8.935619 7.822563 6.540383 26 27 28 29 30 26 C 0.000000 27 C 1.395910 0.000000 28 C 2.410304 1.386701 0.000000 29 C 2.829280 2.430473 1.386428 0.000000 30 C 2.445868 2.787276 2.383030 1.391386 0.000000 31 C 1.396727 2.380961 2.724299 2.396730 1.385629 32 H 5.638289 5.629430 6.454819 7.218833 7.226498 33 H 3.163244 3.683951 4.097673 4.094863 3.621596 34 H 3.196219 3.611385 4.996522 5.879398 5.636228 35 H 2.765112 4.043004 5.001110 5.058355 4.105295 36 H 7.302315 8.314191 9.602142 10.032830 9.218689 37 H 8.341794 9.146908 10.517376 11.167273 10.526673 38 H 10.058668 10.634538 12.020279 12.854093 12.391838 39 H 8.150267 8.182500 9.464999 10.601109 10.584255 40 H 5.897483 6.123911 7.462364 8.473581 8.317787 41 H 2.147496 1.082750 2.148322 3.405875 3.869937 42 H 3.913246 3.406977 2.148860 1.084163 2.164793 43 H 3.413056 3.871190 3.380956 2.164690 1.084449 44 H 2.742011 3.991972 4.931932 4.989353 4.054715 45 H 3.462761 4.491335 5.717433 6.141307 5.436162 46 H 3.324128 3.653952 4.733635 5.438518 5.221746 47 H 4.007963 4.727078 5.638552 5.958997 5.404776 48 H 2.666614 3.192120 3.927453 4.234300 3.845796 31 32 33 34 35 31 C 0.000000 32 H 6.485882 0.000000 33 H 3.118428 4.162490 0.000000 34 H 4.435591 5.020110 4.971538 0.000000 35 H 2.833861 7.123859 4.783826 3.479599 0.000000 36 H 7.858928 8.741179 8.550638 5.223976 5.207011 37 H 9.149349 8.377481 9.278913 5.637151 6.817707 38 H 11.045732 9.127309 10.908415 7.027136 8.943015 39 H 9.445613 7.402231 9.505438 5.022526 8.084627 40 H 7.129650 6.475910 7.585986 2.757342 5.630159 41 H 3.369531 5.288580 4.240784 3.171408 4.523046 42 H 3.390734 8.002101 4.862025 6.933427 6.065331 43 H 2.136356 8.015608 4.126207 6.557514 4.577485 44 H 2.809093 5.155181 2.682098 3.643059 2.561365 45 H 4.107627 4.597735 3.789301 2.556659 3.021118 46 H 4.247833 7.419811 6.259213 2.651605 3.062893 47 H 4.427759 8.597277 6.840042 3.881779 2.513497 48 H 3.064318 7.889438 5.745007 3.746690 2.475770 36 37 38 39 40 36 H 0.000000 37 H 2.312876 0.000000 38 H 4.712847 2.457189 0.000000 39 H 6.302133 4.959649 4.305822 0.000000 40 H 4.763123 4.300683 4.958828 2.472910 0.000000 41 H 8.210930 8.808431 10.092381 7.334093 5.433718 42 H 11.095614 12.250382 13.925603 11.576189 9.491756 43 H 9.731311 11.175099 13.144390 11.548666 9.238911 44 H 6.034503 7.109526 9.064467 8.308946 6.115151 45 H 4.830492 5.527204 7.346023 6.681116 4.607130 46 H 5.808966 6.878079 8.454570 6.377217 4.041234 47 H 5.372691 6.965356 8.864416 7.543108 5.155839 48 H 6.703282 8.112592 9.924792 8.087694 5.702724 41 42 43 44 45 41 H 0.000000 42 H 4.291289 0.000000 43 H 4.953930 2.522943 0.000000 44 H 4.477061 5.989579 4.533642 0.000000 45 H 4.567112 7.200578 6.087145 1.772236 0.000000 46 H 3.494833 6.393030 6.056472 4.767275 4.408128 47 H 4.896584 6.872468 5.984035 4.909721 4.823196 48 H 3.556774 5.130745 4.542090 4.415794 4.737550 46 47 48 46 H 0.000000 47 H 1.775401 0.000000 48 H 1.774650 1.771091 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2295883 0.0722156 0.0655257 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2349561463 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-53453.chk" B after Tr= 0.000015 0.000008 -0.000012 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40649283. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 391. Iteration 1 A*A^-1 deviation from orthogonality is 2.95D-15 for 1350 735. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 391. Iteration 1 A^-1*A deviation from orthogonality is 2.06D-15 for 1634 132. Error on total polarization charges = 0.00935 SCF Done: E(RAPF) = -1794.20712089 A.U. after 4 cycles NFock= 4 Conv=0.32D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000034 0.000000215 0.000000073 2 9 0.000000142 0.000000871 0.000000439 3 9 -0.000000092 0.000000705 0.000000157 4 8 -0.000000078 0.000000157 -0.000000083 5 7 0.000000518 -0.000000174 0.000000514 6 7 0.000000225 -0.000000316 0.000000469 7 7 0.000000542 -0.000000188 0.000000623 8 7 0.000000039 -0.000000190 -0.000000117 9 7 -0.000000390 -0.000001673 -0.000000819 10 6 0.000000437 -0.000000444 0.000000458 11 6 0.000000421 0.000000143 0.000000615 12 6 0.000000385 0.000000275 0.000000354 13 6 0.000000105 0.000000115 0.000000277 14 6 -0.000000054 0.000000354 -0.000000003 15 6 -0.000000319 0.000000631 -0.000000198 16 6 -0.000000265 0.000000264 -0.000000002 17 6 -0.000000063 -0.000000101 -0.000000232 18 6 -0.000000164 -0.000000195 -0.000000216 19 6 -0.000000470 -0.000001379 -0.000000826 20 6 -0.000000216 -0.000000525 -0.000000460 21 6 -0.000000210 -0.000000766 -0.000000409 22 6 -0.000000331 -0.000001017 -0.000000478 23 6 -0.000000221 -0.000001177 -0.000000589 24 6 -0.000000346 -0.000000900 -0.000000637 25 6 -0.000000370 -0.000000566 -0.000000509 26 6 0.000000141 0.000000512 0.000000262 27 6 0.000000095 0.000000454 0.000000075 28 6 0.000000046 0.000000799 0.000000004 29 6 0.000000133 0.000000941 0.000000459 30 6 0.000000230 0.000000982 0.000000466 31 6 0.000000167 0.000000865 0.000000119 32 1 0.000000512 -0.000000661 0.000000512 33 1 0.000000540 0.000000281 0.000000731 34 1 -0.000000097 -0.000000049 -0.000000143 35 1 0.000000052 0.000000597 0.000000177 36 1 -0.000000140 -0.000000176 -0.000000227 37 1 -0.000000096 -0.000000736 -0.000000273 38 1 -0.000000235 -0.000001210 -0.000000490 39 1 -0.000000408 -0.000000965 -0.000000725 40 1 -0.000000297 -0.000000472 -0.000000458 41 1 -0.000000046 0.000000284 0.000000040 42 1 0.000000156 0.000001129 0.000000440 43 1 0.000000309 0.000001170 0.000000584 44 1 0.000000343 0.000000259 0.000000567 45 1 0.000000248 -0.000000022 0.000000287 46 1 -0.000000292 0.000000433 -0.000000327 47 1 -0.000000314 0.000000690 -0.000000304 48 1 -0.000000238 0.000000778 -0.000000177 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001673 RMS 0.000000499 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000334 RMS 0.000000053 Search for a local minimum. Step number 183 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 183 DE= -3.87D-11 DEPred=-1.27D-11 R= 3.05D+00 Trust test= 3.05D+00 RLast= 7.25D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 -1 0 -1 0 0 0 -1 -1 0 -1 -1 0 0 -1 0 ITU= 0 -1 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 0 0 -1 0 ITU= -1 -1 0 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 -1 -1 0 -1 ITU= 0 0 -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 ITU= -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 Eigenvalues --- 0.00222 0.00286 0.00302 0.00402 0.00504 Eigenvalues --- 0.00813 0.00948 0.01268 0.01473 0.01637 Eigenvalues --- 0.01795 0.01929 0.02049 0.02068 0.02079 Eigenvalues --- 0.02129 0.02143 0.02154 0.02175 0.02186 Eigenvalues --- 0.02195 0.02202 0.02213 0.02229 0.02234 Eigenvalues --- 0.02255 0.02268 0.02290 0.02305 0.02413 Eigenvalues --- 0.02476 0.02502 0.03123 0.04586 0.04694 Eigenvalues --- 0.04884 0.05088 0.05497 0.05563 0.05582 Eigenvalues --- 0.05801 0.06104 0.06284 0.06627 0.07318 Eigenvalues --- 0.07400 0.08459 0.08638 0.09900 0.12600 Eigenvalues --- 0.15078 0.15507 0.15784 0.15944 0.15959 Eigenvalues --- 0.15994 0.16001 0.16002 0.16011 0.16021 Eigenvalues --- 0.16026 0.16121 0.16191 0.16967 0.18637 Eigenvalues --- 0.19119 0.19349 0.20690 0.21998 0.22062 Eigenvalues --- 0.22355 0.22818 0.23015 0.23409 0.23760 Eigenvalues --- 0.23982 0.24477 0.24678 0.24852 0.24981 Eigenvalues --- 0.25087 0.25173 0.25808 0.26404 0.26583 Eigenvalues --- 0.27226 0.28521 0.29405 0.30088 0.31096 Eigenvalues --- 0.32188 0.33623 0.34445 0.34502 0.34532 Eigenvalues --- 0.34671 0.34741 0.34816 0.34997 0.35354 Eigenvalues --- 0.35415 0.35439 0.35466 0.35496 0.35577 Eigenvalues --- 0.35686 0.35982 0.36126 0.36543 0.37110 Eigenvalues --- 0.39627 0.40892 0.41299 0.42137 0.42340 Eigenvalues --- 0.42872 0.44216 0.45320 0.45568 0.46570 Eigenvalues --- 0.46785 0.46879 0.47225 0.47366 0.47549 Eigenvalues --- 0.47935 0.48504 0.49181 0.51298 0.51475 Eigenvalues --- 0.52637 0.53756 0.54057 0.56218 0.59269 Eigenvalues --- 0.65091 0.67583 1.26679 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 183 182 181 180 179 178 177 176 175 174 RFO step: Lambda=-2.97127175D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.21648125D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001457 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28399 -0.00000 0.00000 -0.00000 -0.00000 3.28399 R2 3.24078 -0.00000 0.00000 -0.00000 -0.00000 3.24078 R3 2.56039 0.00000 0.00000 0.00000 0.00000 2.56040 R4 2.54003 -0.00000 0.00000 -0.00000 -0.00000 2.54003 R5 2.65202 -0.00000 0.00000 -0.00000 -0.00000 2.65202 R6 1.84701 -0.00000 0.00000 -0.00000 -0.00000 1.84701 R7 2.55187 -0.00000 0.00000 -0.00000 -0.00000 2.55187 R8 2.54375 0.00000 0.00000 0.00000 0.00000 2.54375 R9 2.73198 -0.00000 0.00000 -0.00000 -0.00000 2.73198 R10 2.49770 0.00000 0.00000 0.00000 0.00000 2.49770 R11 2.56659 0.00000 0.00000 0.00000 0.00000 2.56659 R12 2.49785 -0.00000 0.00000 -0.00000 -0.00000 2.49785 R13 2.46561 0.00000 0.00000 0.00000 0.00000 2.46561 R14 2.60519 -0.00000 0.00000 -0.00000 -0.00000 2.60519 R15 2.19787 0.00000 0.00000 0.00000 0.00000 2.19787 R16 2.04441 0.00000 0.00000 0.00000 0.00000 2.04441 R17 2.04293 -0.00000 0.00000 -0.00000 -0.00000 2.04293 R18 2.93706 0.00000 0.00000 0.00000 0.00000 2.93706 R19 2.06209 -0.00000 0.00000 -0.00000 -0.00000 2.06209 R20 2.06233 -0.00000 0.00000 -0.00000 -0.00000 2.06233 R21 2.95973 0.00000 0.00000 0.00000 0.00000 2.95973 R22 2.88182 0.00000 0.00000 0.00000 0.00000 2.88182 R23 2.89967 0.00000 0.00000 0.00000 0.00000 2.89967 R24 2.84265 0.00000 0.00000 0.00000 0.00000 2.84265 R25 2.06638 -0.00000 0.00000 -0.00000 -0.00000 2.06638 R26 2.06435 0.00000 0.00000 0.00000 0.00000 2.06435 R27 2.06555 -0.00000 0.00000 -0.00000 -0.00000 2.06555 R28 2.06492 0.00000 0.00000 0.00000 0.00000 2.06492 R29 2.59246 -0.00000 0.00000 0.00000 0.00000 2.59246 R30 2.04197 -0.00000 0.00000 -0.00000 -0.00000 2.04197 R31 2.77702 -0.00000 0.00000 -0.00000 -0.00000 2.77702 R32 2.70086 -0.00000 0.00000 -0.00000 -0.00000 2.70086 R33 2.65142 -0.00000 0.00000 0.00000 0.00000 2.65142 R34 2.65026 -0.00000 0.00000 -0.00000 -0.00000 2.65026 R35 2.61765 -0.00000 0.00000 -0.00000 -0.00000 2.61765 R36 2.05050 -0.00000 0.00000 -0.00000 -0.00000 2.05050 R37 2.65080 0.00000 0.00000 0.00000 0.00000 2.65080 R38 2.04971 0.00000 0.00000 0.00000 0.00000 2.04971 R39 2.64891 0.00000 0.00000 -0.00000 -0.00000 2.64891 R40 2.61958 0.00000 0.00000 0.00000 0.00000 2.61958 R41 2.04993 0.00000 0.00000 0.00000 0.00000 2.04993 R42 2.04882 -0.00000 0.00000 -0.00000 -0.00000 2.04882 R43 2.63789 0.00000 0.00000 0.00000 0.00000 2.63789 R44 2.63943 0.00000 0.00000 0.00000 0.00000 2.63943 R45 2.62049 0.00000 0.00000 0.00000 0.00000 2.62049 R46 2.04610 0.00000 0.00000 0.00000 0.00000 2.04610 R47 2.61997 -0.00000 0.00000 -0.00000 -0.00000 2.61997 R48 2.62934 -0.00000 0.00000 -0.00000 -0.00000 2.62934 R49 2.04877 -0.00000 0.00000 -0.00000 -0.00000 2.04877 R50 2.61846 -0.00000 0.00000 -0.00000 -0.00000 2.61846 R51 2.04931 -0.00000 0.00000 -0.00000 -0.00000 2.04931 A1 1.56409 -0.00000 0.00000 -0.00000 -0.00000 1.56409 A2 1.85758 -0.00000 0.00000 -0.00000 -0.00000 1.85758 A3 1.91338 0.00000 0.00000 0.00000 0.00000 1.91338 A4 2.11061 -0.00000 0.00000 -0.00000 -0.00000 2.11061 A5 2.25878 -0.00000 0.00000 -0.00000 -0.00000 2.25878 A6 1.78734 -0.00000 0.00000 -0.00000 -0.00000 1.78733 A7 1.78476 -0.00000 0.00000 0.00000 0.00000 1.78476 A8 1.96107 -0.00000 0.00000 -0.00000 -0.00000 1.96107 A9 2.01072 0.00000 0.00000 0.00000 0.00000 2.01072 A10 2.12132 -0.00000 0.00000 -0.00000 -0.00000 2.12132 A11 2.15113 0.00000 0.00000 0.00000 0.00000 2.15113 A12 1.92858 -0.00000 0.00000 -0.00000 -0.00000 1.92858 A13 2.14607 0.00000 0.00000 0.00000 0.00000 2.14607 A14 2.20848 0.00000 0.00000 0.00000 0.00000 2.20848 A15 1.96939 -0.00000 0.00000 -0.00000 -0.00000 1.96939 A16 1.89858 0.00000 0.00000 0.00000 0.00000 1.89858 A17 1.85784 0.00000 0.00000 -0.00000 -0.00000 1.85784 A18 1.92835 0.00000 0.00000 0.00000 0.00000 1.92835 A19 1.91199 0.00000 0.00000 -0.00000 -0.00000 1.91199 A20 1.89515 -0.00000 0.00000 -0.00000 -0.00000 1.89515 A21 1.91794 -0.00000 0.00000 -0.00000 -0.00000 1.91794 A22 1.92584 -0.00000 0.00000 0.00000 0.00000 1.92584 A23 1.87165 -0.00000 0.00000 -0.00000 -0.00000 1.87164 A24 1.90699 0.00000 0.00000 0.00000 0.00000 1.90699 A25 1.91502 0.00000 0.00000 0.00000 0.00000 1.91502 A26 1.92623 0.00000 0.00000 0.00000 0.00000 1.92623 A27 1.94689 -0.00000 0.00000 -0.00000 -0.00000 1.94689 A28 1.92833 0.00000 0.00000 0.00000 0.00000 1.92833 A29 1.88421 0.00000 0.00000 -0.00000 -0.00000 1.88421 A30 1.91082 0.00000 0.00000 -0.00000 -0.00000 1.91082 A31 1.90224 0.00000 0.00000 0.00000 0.00000 1.90224 A32 1.89015 -0.00000 0.00000 -0.00000 -0.00000 1.89015 A33 1.92431 -0.00000 0.00000 -0.00000 -0.00000 1.92431 A34 1.92629 0.00000 0.00000 0.00000 0.00000 1.92629 A35 1.93095 0.00000 0.00000 0.00000 0.00000 1.93096 A36 1.89643 0.00000 0.00000 -0.00000 -0.00000 1.89643 A37 1.89567 -0.00000 0.00000 -0.00000 -0.00000 1.89567 A38 1.88930 -0.00000 0.00000 -0.00000 -0.00000 1.88930 A39 1.98177 0.00000 0.00000 0.00000 0.00000 1.98177 A40 2.14274 0.00000 0.00000 0.00000 0.00000 2.14274 A41 2.15838 -0.00000 0.00000 -0.00000 -0.00000 2.15838 A42 1.92822 0.00000 0.00000 0.00000 0.00000 1.92822 A43 2.10590 -0.00000 0.00000 -0.00000 -0.00000 2.10590 A44 2.24879 0.00000 0.00000 0.00000 0.00000 2.24879 A45 1.98955 0.00000 0.00000 -0.00000 -0.00000 1.98955 A46 2.08860 -0.00000 0.00000 -0.00000 -0.00000 2.08860 A47 2.20493 0.00000 0.00000 0.00000 0.00000 2.20493 A48 2.11548 -0.00000 0.00000 -0.00000 -0.00000 2.11548 A49 2.09345 0.00000 0.00000 0.00000 0.00000 2.09345 A50 2.07426 0.00000 0.00000 -0.00000 -0.00000 2.07426 A51 2.10897 0.00000 0.00000 0.00000 0.00000 2.10897 A52 2.09847 0.00000 0.00000 0.00000 0.00000 2.09847 A53 2.07560 -0.00000 0.00000 -0.00000 -0.00000 2.07560 A54 2.09063 -0.00000 0.00000 0.00000 0.00000 2.09063 A55 2.09951 -0.00000 0.00000 -0.00000 -0.00000 2.09951 A56 2.09301 0.00000 0.00000 0.00000 0.00000 2.09301 A57 2.09417 0.00000 0.00000 0.00000 0.00000 2.09417 A58 2.09597 0.00000 0.00000 0.00000 0.00000 2.09597 A59 2.09304 -0.00000 0.00000 -0.00000 -0.00000 2.09304 A60 2.09057 0.00000 0.00000 0.00000 0.00000 2.09057 A61 2.09303 0.00000 0.00000 0.00000 0.00000 2.09303 A62 2.09958 -0.00000 0.00000 -0.00000 -0.00000 2.09958 A63 2.10886 0.00000 0.00000 0.00000 0.00000 2.10886 A64 2.08274 0.00000 0.00000 0.00000 0.00000 2.08274 A65 2.09156 -0.00000 0.00000 -0.00000 -0.00000 2.09156 A66 2.09976 -0.00000 0.00000 -0.00000 -0.00000 2.09976 A67 2.14152 0.00000 0.00000 0.00000 0.00000 2.14152 A68 2.04182 -0.00000 0.00000 -0.00000 -0.00000 2.04182 A69 2.09510 0.00000 0.00000 0.00000 0.00000 2.09510 A70 2.08655 -0.00000 0.00000 -0.00000 -0.00000 2.08655 A71 2.10154 0.00000 0.00000 0.00000 0.00000 2.10154 A72 2.07013 -0.00000 0.00000 -0.00000 -0.00000 2.07013 A73 2.07623 0.00000 0.00000 0.00000 0.00000 2.07623 A74 2.13682 0.00000 0.00000 -0.00000 -0.00000 2.13682 A75 2.06226 0.00000 0.00000 0.00000 0.00000 2.06226 A76 2.10090 -0.00000 0.00000 -0.00000 -0.00000 2.10090 A77 2.12003 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0.00000 0.00000 0.01275 D103 0.00008 0.00000 0.00000 0.00000 0.00000 0.00008 D104 3.14111 0.00000 0.00000 0.00000 0.00000 3.14111 D105 -0.01083 -0.00000 0.00000 -0.00000 -0.00000 -0.01083 D106 3.12856 -0.00000 0.00000 -0.00000 -0.00000 3.12856 D107 -3.13885 -0.00000 0.00000 -0.00000 -0.00000 -3.13886 D108 0.00054 -0.00000 0.00000 -0.00000 -0.00000 0.00054 D109 3.14109 -0.00000 0.00000 0.00000 0.00000 3.14109 D110 -0.00063 -0.00000 0.00000 -0.00000 -0.00000 -0.00063 D111 0.00006 0.00000 0.00000 0.00000 0.00000 0.00006 D112 3.14153 -0.00000 0.00000 0.00000 0.00000 3.14153 D113 -3.14116 -0.00000 0.00000 -0.00000 -0.00000 -3.14116 D114 0.00016 -0.00000 0.00000 -0.00000 -0.00000 0.00016 D115 0.00055 -0.00000 0.00000 -0.00000 -0.00000 0.00055 D116 -3.14131 -0.00000 0.00000 -0.00000 -0.00000 -3.14131 D117 0.00006 0.00000 0.00000 0.00000 0.00000 0.00006 D118 -3.14080 0.00000 0.00000 0.00000 0.00000 -3.14080 D119 -3.14126 -0.00000 0.00000 0.00000 0.00000 -3.14126 D120 0.00106 0.00000 0.00000 0.00000 0.00000 0.00106 D121 3.13882 0.00000 0.00000 0.00000 0.00000 3.13882 D122 -0.00061 0.00000 0.00000 0.00000 0.00000 -0.00061 D123 -0.00349 0.00000 0.00000 0.00000 0.00000 -0.00349 D124 3.14026 0.00000 0.00000 0.00000 0.00000 3.14026 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000094 0.000006 NO RMS Displacement 0.000015 0.000004 NO Predicted change in Energy=-5.310502D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965007 7.977803 6.696179 2 9 0 -2.000555 10.814037 2.790446 3 9 0 2.384590 9.355872 -0.047432 4 8 0 1.084285 8.430107 4.473323 5 7 0 1.112236 11.209730 5.093614 6 7 0 2.117113 10.937274 5.953586 7 7 0 2.694603 12.634667 4.573018 8 7 0 -0.488045 7.380431 6.491700 9 7 0 3.764726 4.202472 11.976112 10 6 0 3.038858 11.816494 5.600997 11 6 0 1.474421 12.219244 4.280176 12 6 0 -0.110566 10.438700 5.111384 13 6 0 -0.053999 9.196426 4.179093 14 6 0 -1.351653 8.342118 4.377333 15 6 0 -1.365910 7.116380 3.454369 16 6 0 -1.473553 7.894172 5.808172 17 6 0 -2.183212 7.277918 8.052647 18 6 0 -0.863216 7.031636 7.771603 19 6 0 2.980869 4.684908 11.265098 20 6 0 0.124510 6.436284 8.682369 21 6 0 -0.109847 6.366555 10.063973 22 6 0 0.820456 5.791095 10.913778 23 6 0 2.016713 5.277024 10.391876 24 6 0 2.266433 5.348602 9.014412 25 6 0 1.326449 5.923446 8.173224 26 6 0 0.067773 9.647529 2.727445 27 6 0 1.184455 9.289981 1.969985 28 6 0 1.297011 9.716446 0.655299 29 6 0 0.330566 10.498858 0.042114 30 6 0 -0.788110 10.862856 0.785097 31 6 0 -0.898399 10.436320 2.098821 32 1 0 3.991820 11.872383 6.110067 33 1 0 0.826381 12.616672 3.511537 34 1 0 0.907645 7.989445 5.327673 35 1 0 -2.211413 8.975232 4.141369 36 1 0 -2.733406 7.070019 8.959112 37 1 0 -1.019843 6.780939 10.485376 38 1 0 0.631560 5.744502 11.980849 39 1 0 3.191774 4.951543 8.610890 40 1 0 1.515269 5.972374 7.106723 41 1 0 1.959305 8.679498 2.416377 42 1 0 0.452554 10.813418 -0.988216 43 1 0 -1.576567 11.472912 0.358252 44 1 0 -0.940309 11.089425 4.830622 45 1 0 -0.256494 10.114575 6.143208 46 1 0 -0.483928 6.497377 3.634077 47 1 0 -2.259255 6.513443 3.636411 48 1 0 -1.368449 7.423870 2.405821 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.922310 0.000000 3 F 8.717428 5.423033 0.000000 4 O 4.641382 4.246343 4.794274 0.000000 5 N 5.444031 3.892380 5.611241 2.848130 0.000000 6 N 5.927719 5.193826 6.211649 3.089304 1.350393 7 N 7.630555 5.341981 5.674078 4.503487 2.192111 8 N 2.556170 5.270352 7.410441 2.765481 4.379392 9 N 9.349873 12.701485 13.154008 9.019396 10.173797 10 C 7.209811 5.856603 6.195763 4.069352 2.082660 11 C 6.598137 4.033529 5.268349 3.814062 1.346097 12 C 4.088449 3.016568 5.831955 2.422651 1.445700 13 C 4.036672 2.886881 4.882178 1.403391 2.499969 14 C 2.848277 3.008266 5.879265 2.439416 3.847987 15 C 3.715978 3.810018 5.598588 2.961013 5.058047 16 C 1.737810 4.232023 7.163095 2.934549 4.264953 17 C 1.714949 6.342575 9.528588 4.981529 5.922415 18 C 2.543481 6.357045 8.779956 4.077638 5.341395 19 C 8.189727 11.584495 12.253440 7.984470 9.173456 20 C 3.983259 7.641687 9.478469 4.755267 6.053144 21 C 4.700010 8.732643 10.835070 6.077792 7.046580 22 C 6.074502 9.958744 11.631951 6.965160 7.957453 23 C 6.765347 10.226372 11.213897 6.770571 8.005414 24 C 6.297211 9.317506 9.909046 5.613790 7.145464 25 C 4.981831 7.997570 8.971086 4.475629 6.121656 26 C 5.266553 2.375434 3.626658 2.358708 3.021610 27 C 6.424699 3.624940 2.348326 2.648796 3.667112 28 C 7.594729 4.078909 1.344125 4.034505 4.686436 29 C 7.841754 3.617567 2.352329 4.948075 5.160814 30 C 6.928441 2.343892 3.609727 4.798660 4.721754 31 C 5.608107 1.354903 4.068389 3.687030 3.689119 32 H 7.994293 6.931705 6.843304 4.793950 3.124786 33 H 6.784959 3.429436 5.072188 4.303356 2.136391 34 H 4.107356 4.782621 5.739359 0.977393 3.235255 35 H 2.844261 2.291432 6.230103 3.356930 4.116600 36 H 2.449199 7.253080 10.608338 6.045403 6.846038 37 H 4.424270 8.742976 11.364880 6.579658 7.295961 38 H 6.771312 10.820893 12.680483 7.986262 8.805326 39 H 7.122522 9.757391 9.747625 5.801842 7.473995 40 H 4.925766 7.377870 7.961515 3.627809 5.625384 41 H 6.561854 4.514052 2.590116 2.249196 3.779841 42 H 8.875266 4.505112 2.596590 5.992301 6.130326 43 H 7.369726 2.555279 4.509679 5.768241 5.451842 44 H 4.154744 2.315659 6.152688 3.361341 2.072819 45 H 3.493939 3.843437 6.773107 2.724635 2.043143 46 H 4.209974 4.652464 5.472924 2.626608 5.185003 47 H 3.464768 4.390636 6.573842 3.943765 5.962005 48 H 4.611183 3.469974 4.882252 3.361991 5.264101 6 7 8 9 10 6 N 0.000000 7 N 2.262876 0.000000 8 N 4.441570 6.435650 0.000000 9 N 9.183845 11.271774 7.633103 0.000000 10 C 1.321727 1.358182 5.736816 9.957024 0.000000 11 C 2.203814 1.321808 5.670645 11.346434 2.086681 12 C 2.433194 3.602927 3.376503 10.051514 3.472307 13 C 3.300470 4.419445 2.972269 10.015775 4.295618 14 C 4.609962 5.902242 2.478146 10.052635 5.731077 15 C 5.742540 6.941947 3.172656 10.365056 6.789777 16 C 4.708980 6.432062 1.304747 8.894475 5.982423 17 C 6.024097 8.037143 2.306654 7.760793 7.340251 18 C 5.238469 7.367699 1.378609 6.862937 6.544661 19 C 8.249262 10.395410 6.487260 1.163064 9.107411 20 C 5.628111 7.868424 2.462858 5.393499 6.850908 21 C 6.538051 8.792313 3.732575 4.832375 7.715850 22 C 7.264158 9.515889 4.877801 3.510128 8.333810 23 C 7.193534 9.404976 5.090139 2.592299 8.170801 24 C 6.373713 8.543774 4.252006 3.511433 7.354025 25 C 5.539893 7.737817 2.871013 4.834140 6.654075 26 C 4.033760 4.385130 4.429253 11.351386 4.667875 27 C 4.410499 4.499250 5.185513 11.517949 4.796491 28 C 5.498621 5.081122 6.535057 12.831771 5.648377 29 C 6.191079 5.538902 7.210539 13.923299 6.322357 30 C 5.929514 5.442146 6.691983 13.795936 6.224790 31 C 4.919703 4.885084 5.366957 12.576426 5.447211 32 H 2.100819 2.150900 6.355507 9.658654 1.081856 33 H 3.232641 2.148794 6.166628 12.291528 3.146614 34 H 3.247195 5.033966 1.916718 8.167364 4.388973 35 H 5.086244 6.135697 3.322264 10.948820 6.145619 36 H 6.893213 8.925604 3.350540 7.716919 8.192985 37 H 6.903097 9.111489 4.073285 5.635857 8.104754 38 H 8.093186 10.325042 5.836141 3.492077 9.130536 39 H 6.636651 8.693790 4.891987 3.494868 7.497359 40 H 5.132463 7.224725 2.524708 5.648324 6.224330 41 H 4.199322 4.564551 4.928017 10.709428 4.598694 42 H 7.139658 6.266662 8.283675 14.924775 7.149326 43 H 6.725915 6.112022 7.453352 14.709296 6.993323 44 H 3.260679 3.958120 4.089054 10.982965 4.117751 45 H 2.519286 4.186327 2.765973 9.227456 3.748316 46 H 5.644309 6.975027 2.990955 9.638838 6.676212 47 H 6.640194 7.930153 3.470090 10.544172 7.749319 48 H 6.089317 6.953958 4.179881 11.327726 6.994902 11 12 13 14 15 11 C 0.000000 12 C 2.524565 0.000000 13 C 3.388763 1.554224 0.000000 14 C 4.798775 2.544560 1.566221 0.000000 15 C 5.898191 3.919107 2.563772 1.534438 0.000000 16 C 5.452666 2.969490 2.522874 1.504267 2.481318 17 C 7.212941 4.789304 4.818572 3.915603 4.673139 18 C 6.675769 4.387634 4.271683 3.671104 4.347228 19 C 10.383869 8.973923 8.931723 8.921169 9.263586 20 C 7.392170 5.369034 5.284860 4.934025 5.478674 21 C 8.379509 6.411747 6.530168 6.146772 6.769549 22 C 9.260315 7.492317 7.597166 7.345128 7.885389 23 C 9.265062 7.684518 7.632053 7.544232 7.934379 24 C 8.381288 6.840531 6.600793 6.599560 6.872629 25 C 7.403701 5.641578 5.345195 5.237461 5.562326 26 C 3.317130 2.518118 1.524994 2.537912 2.998430 27 C 3.741878 3.586785 2.534301 3.622929 3.665010 28 C 4.408538 4.728596 3.809564 4.770507 4.656854 29 C 4.714797 5.088783 4.354173 5.125965 5.095359 30 C 4.378860 4.399515 3.851638 4.424461 4.636264 31 C 3.683396 3.113875 2.564738 3.127737 3.616363 32 H 3.131471 4.458967 5.220925 6.634595 7.640521 33 H 1.081069 2.860235 3.594271 4.874961 5.921370 34 H 4.394278 2.661275 1.923745 2.476278 3.072549 35 H 4.912052 2.737923 2.169051 1.093480 2.154571 36 H 8.130975 5.747374 5.877874 4.951785 5.672247 37 H 8.619804 6.563977 6.821777 6.313127 7.047506 38 H 10.096190 8.353191 8.558806 8.276123 8.864129 39 H 8.632720 7.298006 6.942254 7.075432 7.214479 40 H 6.856706 5.154881 4.629053 4.613514 4.790577 41 H 4.029722 3.826516 2.725395 3.862851 3.818091 42 H 5.547659 6.136989 5.438046 6.176698 6.058999 43 H 5.024642 5.080454 4.701003 5.099556 5.348803 44 H 2.722205 1.091211 2.189402 2.814671 4.226144 45 H 3.300998 1.091336 2.177555 2.731171 4.177299 46 H 6.082133 4.225620 2.786888 2.169895 1.092406 47 H 6.849156 4.711693 3.515118 2.171810 1.093040 48 H 5.881388 4.241644 2.830941 2.174930 1.092708 16 17 18 19 20 16 C 0.000000 17 C 2.433321 0.000000 18 C 2.229695 1.371871 0.000000 19 C 7.740755 6.611450 5.699879 0.000000 20 C 3.597256 2.535839 1.469538 4.230436 0.000000 21 C 4.722832 3.029003 2.502969 3.717951 1.403073 22 C 5.979350 4.406670 3.774514 2.452439 2.424829 23 C 6.327856 5.207201 4.270654 1.429236 2.801202 24 C 5.545033 4.944349 3.764555 2.452854 2.425106 25 C 4.161399 3.763888 2.486768 3.718974 1.402459 26 C 3.865337 6.248181 5.757879 10.295885 6.765828 27 C 4.872881 7.237980 6.553767 10.527722 7.370426 28 C 6.127709 8.531069 7.906742 11.862529 8.750319 29 C 6.579261 8.992340 8.555218 12.914391 9.549921 30 C 5.874879 8.222856 7.968385 12.735881 9.099138 31 C 4.533498 6.861070 6.616160 11.495569 7.771083 32 H 6.766654 7.938120 7.054425 8.902593 7.150104 33 H 5.732908 7.627688 7.224647 11.299221 8.088716 34 H 2.431061 4.181525 3.166408 7.104312 3.778835 35 H 2.119283 4.263773 4.332874 9.803784 5.702935 36 H 3.492116 1.080562 2.215685 6.607516 2.940389 37 H 4.829221 2.742004 2.729825 4.583341 2.163138 38 H 6.866915 5.070018 4.648529 2.674750 3.408171 39 H 6.187048 5.883377 4.634019 2.675892 3.408471 40 H 3.783200 4.034598 2.687246 4.593216 2.152228 41 H 4.889328 7.133892 6.273796 9.762183 6.903705 42 H 7.643480 10.059037 9.631592 13.931788 10.620129 43 H 6.520708 8.784629 8.671308 13.631086 9.876852 44 H 3.383726 5.143330 5.012082 9.889184 6.133638 45 H 2.554148 3.924898 3.538968 8.136065 4.485791 46 H 2.767144 4.797975 4.189083 8.574517 5.085193 47 H 2.690778 4.482560 4.395141 9.433945 5.581217 48 H 3.436310 5.707169 5.403770 10.242328 6.526815 21 22 23 24 25 21 C 0.000000 22 C 1.385203 0.000000 23 C 2.411816 1.402741 0.000000 24 C 2.790073 2.427806 1.401745 0.000000 25 C 2.415414 2.790016 2.411793 1.386223 0.000000 26 C 8.038717 9.080455 9.035662 7.927221 6.716366 27 C 8.702545 9.610731 9.366149 8.144269 7.059313 28 C 10.085840 10.994175 10.725082 9.481172 8.420624 29 C 10.849311 11.857324 11.714445 10.524964 9.383024 30 C 10.333165 11.441173 11.461185 10.366236 9.135291 31 C 8.979334 10.111185 10.192692 9.150215 7.887607 32 H 7.922827 8.373485 8.107632 7.346557 6.837446 33 H 9.103565 10.068849 10.130468 9.229313 8.171944 34 H 5.108972 6.003742 5.850933 4.734175 3.541315 35 H 6.804337 8.074434 8.403727 7.546529 6.171362 36 H 2.932344 4.252800 5.275535 5.288168 4.291232 37 H 1.085076 2.133078 3.389864 3.874911 3.403885 38 H 2.147335 1.084662 2.159171 3.410175 3.874649 39 H 3.874843 3.410468 2.158384 1.084778 2.148391 40 H 3.397309 3.874184 3.395171 2.143039 1.084191 41 H 8.253291 9.046860 8.671143 7.397518 6.413861 42 H 11.926515 12.923489 12.751657 11.541532 10.421492 43 H 11.064681 12.224889 12.327786 11.278517 10.014882 44 H 7.098108 8.256960 8.570621 7.793866 6.557326 45 H 5.426007 6.527683 6.827924 6.109294 4.918560 46 H 6.442097 7.429287 7.308236 6.150787 4.920438 47 H 6.779018 7.935143 8.090052 7.124718 5.812748 48 H 7.832579 8.935469 8.935623 7.822569 6.540389 26 27 28 29 30 26 C 0.000000 27 C 1.395911 0.000000 28 C 2.410304 1.386701 0.000000 29 C 2.829280 2.430473 1.386428 0.000000 30 C 2.445868 2.787276 2.383030 1.391386 0.000000 31 C 1.396728 2.380961 2.724299 2.396730 1.385629 32 H 5.638284 5.629421 6.454809 7.218824 7.226492 33 H 3.163241 3.683948 4.097670 4.094858 3.621592 34 H 3.196218 3.611383 4.996520 5.879397 5.636228 35 H 2.765113 4.043006 5.001112 5.058358 4.105299 36 H 7.302317 8.314190 9.602143 10.032832 9.218693 37 H 8.341807 9.146919 10.517388 11.167286 10.526688 38 H 10.058676 10.634544 12.020285 12.854101 12.391847 39 H 8.150251 8.182481 9.464980 10.601092 10.584240 40 H 5.897465 6.123891 7.462345 8.473564 8.317772 41 H 2.147496 1.082750 2.148322 3.405875 3.869937 42 H 3.913246 3.406977 2.148860 1.084163 2.164793 43 H 3.413056 3.871190 3.380956 2.164689 1.084449 44 H 2.742014 3.991975 4.931936 4.989359 4.054722 45 H 3.462761 4.491334 5.717432 6.141308 5.436165 46 H 3.324126 3.653949 4.733632 5.438516 5.221745 47 H 4.007964 4.727079 5.638553 5.959000 5.404780 48 H 2.666615 3.192122 3.927456 4.234302 3.845797 31 32 33 34 35 31 C 0.000000 32 H 6.485878 0.000000 33 H 3.118424 4.162490 0.000000 34 H 4.435592 5.020108 4.971537 0.000000 35 H 2.833864 7.123858 4.783824 3.479599 0.000000 36 H 7.858932 8.741191 8.550644 5.223977 5.207010 37 H 9.149364 8.377524 9.278942 5.637163 6.817711 38 H 11.045742 9.127341 10.908434 7.027144 8.943017 39 H 9.445599 7.402176 9.505403 5.022510 8.084622 40 H 7.129635 6.475858 7.585949 2.757319 5.630155 41 H 3.369531 5.288571 4.240781 3.171405 4.523045 42 H 3.390734 8.002090 4.862021 6.933425 6.065335 43 H 2.136356 8.015603 4.126203 6.557514 4.577490 44 H 2.809099 5.155181 2.682100 3.643057 2.561365 45 H 4.107630 4.597734 3.789301 2.556656 3.021121 46 H 4.247831 7.419807 6.259209 2.651605 3.062893 47 H 4.427762 8.597276 6.840040 3.881778 2.513498 48 H 3.064319 7.889436 5.745004 3.746692 2.475770 36 37 38 39 40 36 H 0.000000 37 H 2.312866 0.000000 38 H 4.712843 2.457188 0.000000 39 H 6.302139 4.959648 4.305822 0.000000 40 H 4.763130 4.300683 4.958828 2.472909 0.000000 41 H 8.210928 8.808439 10.092385 7.334073 5.433695 42 H 11.095616 12.250395 13.925610 11.576171 9.491739 43 H 9.731317 11.175115 13.144401 11.548652 9.238898 44 H 6.034505 7.109545 9.064476 8.308919 6.115122 45 H 4.830499 5.527229 7.346035 6.681085 4.607096 46 H 5.808964 6.878075 8.454569 6.377229 4.041248 47 H 5.372685 6.965345 8.864408 7.543122 5.155857 48 H 6.703278 8.112589 9.924791 8.087702 5.702733 41 42 43 44 45 41 H 0.000000 42 H 4.291289 0.000000 43 H 4.953930 2.522943 0.000000 44 H 4.477062 5.989584 4.533650 0.000000 45 H 4.567108 7.200579 6.087150 1.772236 0.000000 46 H 3.494829 6.393028 6.056471 4.767275 4.408127 47 H 4.896583 6.872471 5.984039 4.909722 4.823197 48 H 3.556776 5.130748 4.542091 4.415796 4.737552 46 47 48 46 H 0.000000 47 H 1.775401 0.000000 48 H 1.774650 1.771091 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2295882 0.0722157 0.0655256 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2351311867 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-53453.chk" B after Tr= -0.000008 -0.000005 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= 40649283. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 1088. Iteration 1 A*A^-1 deviation from orthogonality is 2.16D-15 for 3142 2925. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 1088. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2210 1155. Error on total polarization charges = 0.00935 SCF Done: E(RAPF) = -1794.20712089 A.U. after 3 cycles NFock= 3 Conv=0.80D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000049 0.000000272 -0.000000036 2 9 0.000000311 0.000000769 0.000000535 3 9 0.000000010 0.000000692 0.000000068 4 8 -0.000000017 -0.000000003 0.000000036 5 7 0.000000281 0.000000030 0.000000448 6 7 0.000000410 -0.000000359 0.000000325 7 7 0.000000576 -0.000000163 0.000000708 8 7 -0.000000241 0.000000015 -0.000000203 9 7 -0.000000495 -0.000001632 -0.000000908 10 6 0.000000491 -0.000000379 0.000000545 11 6 0.000000538 -0.000000019 0.000000640 12 6 0.000000217 0.000000044 0.000000347 13 6 0.000000036 0.000000337 0.000000046 14 6 -0.000000033 0.000000494 0.000000016 15 6 -0.000000220 0.000000601 -0.000000213 16 6 0.000000042 0.000000127 -0.000000112 17 6 -0.000000120 -0.000000113 -0.000000123 18 6 -0.000000151 -0.000000292 -0.000000232 19 6 -0.000000193 -0.000001522 -0.000000579 20 6 -0.000000204 -0.000000558 -0.000000310 21 6 -0.000000187 -0.000000737 -0.000000420 22 6 -0.000000293 -0.000001010 -0.000000478 23 6 -0.000000438 -0.000001072 -0.000000680 24 6 -0.000000355 -0.000000913 -0.000000726 25 6 -0.000000318 -0.000000630 -0.000000493 26 6 0.000000004 0.000000553 0.000000183 27 6 -0.000000003 0.000000531 0.000000116 28 6 0.000000029 0.000000695 0.000000267 29 6 0.000000146 0.000000983 0.000000303 30 6 0.000000211 0.000000999 0.000000436 31 6 0.000000223 0.000000711 0.000000484 32 1 0.000000479 -0.000000617 0.000000505 33 1 0.000000523 0.000000283 0.000000715 34 1 -0.000000074 -0.000000052 -0.000000108 35 1 0.000000020 0.000000613 0.000000117 36 1 -0.000000095 -0.000000194 -0.000000158 37 1 -0.000000107 -0.000000687 -0.000000275 38 1 -0.000000200 -0.000001206 -0.000000486 39 1 -0.000000416 -0.000001000 -0.000000704 40 1 -0.000000331 -0.000000476 -0.000000488 41 1 -0.000000069 0.000000336 -0.000000044 42 1 0.000000156 0.000001142 0.000000391 43 1 0.000000269 0.000001190 0.000000577 44 1 0.000000335 0.000000326 0.000000443 45 1 0.000000235 -0.000000050 0.000000302 46 1 -0.000000355 0.000000447 -0.000000348 47 1 -0.000000343 0.000000695 -0.000000287 48 1 -0.000000233 0.000000794 -0.000000143 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001632 RMS 0.000000497 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000260 RMS 0.000000046 Search for a local minimum. Step number 184 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 184 DE= -6.82D-12 DEPred=-5.31D-12 R= 1.28D+00 Trust test= 1.28D+00 RLast= 4.33D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 -1 -1 0 -1 0 0 0 -1 -1 0 -1 -1 0 0 -1 ITU= 0 0 -1 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 0 0 -1 ITU= 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 -1 -1 0 ITU= -1 0 0 -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 ITU= 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 Eigenvalues --- 0.00222 0.00286 0.00302 0.00402 0.00504 Eigenvalues --- 0.00813 0.00948 0.01268 0.01473 0.01637 Eigenvalues --- 0.01795 0.01929 0.02049 0.02068 0.02079 Eigenvalues --- 0.02129 0.02143 0.02154 0.02175 0.02186 Eigenvalues --- 0.02195 0.02202 0.02213 0.02229 0.02234 Eigenvalues --- 0.02255 0.02268 0.02290 0.02305 0.02413 Eigenvalues --- 0.02476 0.02502 0.03123 0.04586 0.04694 Eigenvalues --- 0.04884 0.05088 0.05497 0.05563 0.05582 Eigenvalues --- 0.05801 0.06104 0.06284 0.06627 0.07318 Eigenvalues --- 0.07400 0.08459 0.08638 0.09900 0.12600 Eigenvalues --- 0.15078 0.15507 0.15784 0.15944 0.15959 Eigenvalues --- 0.15994 0.16001 0.16002 0.16011 0.16021 Eigenvalues --- 0.16026 0.16121 0.16191 0.16967 0.18637 Eigenvalues --- 0.19119 0.19349 0.20690 0.21998 0.22062 Eigenvalues --- 0.22355 0.22818 0.23015 0.23409 0.23760 Eigenvalues --- 0.23982 0.24477 0.24678 0.24852 0.24981 Eigenvalues --- 0.25087 0.25173 0.25808 0.26404 0.26583 Eigenvalues --- 0.27226 0.28521 0.29405 0.30088 0.31096 Eigenvalues --- 0.32188 0.33623 0.34445 0.34502 0.34532 Eigenvalues --- 0.34671 0.34741 0.34816 0.34997 0.35354 Eigenvalues --- 0.35415 0.35439 0.35466 0.35496 0.35577 Eigenvalues --- 0.35686 0.35982 0.36126 0.36543 0.37110 Eigenvalues --- 0.39627 0.40892 0.41299 0.42137 0.42340 Eigenvalues --- 0.42872 0.44216 0.45320 0.45568 0.46570 Eigenvalues --- 0.46785 0.46879 0.47225 0.47366 0.47549 Eigenvalues --- 0.47935 0.48504 0.49181 0.51298 0.51475 Eigenvalues --- 0.52637 0.53756 0.54057 0.56218 0.59269 Eigenvalues --- 0.65091 0.67583 1.26679 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 184 183 182 181 180 179 178 177 176 175 RFO step: Lambda=-3.45391458D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.21648122D-03 Skip linear search -- no minimum in search direction. 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 3.28399 0.00000 0.00000 0.00000 0.00000 3.28399 R2 3.24078 0.00000 0.00000 0.00000 0.00000 3.24078 R3 2.56040 -0.00000 0.00000 -0.00000 -0.00000 2.56040 R4 2.54003 0.00000 0.00000 0.00000 0.00000 2.54003 R5 2.65202 0.00000 0.00000 0.00000 0.00000 2.65202 R6 1.84701 -0.00000 0.00000 0.00000 0.00000 1.84701 R7 2.55187 0.00000 0.00000 0.00000 0.00000 2.55187 R8 2.54375 -0.00000 0.00000 -0.00000 -0.00000 2.54375 R9 2.73198 0.00000 0.00000 0.00000 0.00000 2.73198 R10 2.49770 0.00000 0.00000 -0.00000 -0.00000 2.49770 R11 2.56659 -0.00000 0.00000 0.00000 0.00000 2.56659 R12 2.49785 0.00000 0.00000 0.00000 0.00000 2.49786 R13 2.46561 -0.00000 0.00000 -0.00000 -0.00000 2.46561 R14 2.60519 0.00000 0.00000 -0.00000 -0.00000 2.60519 R15 2.19787 -0.00000 0.00000 -0.00000 -0.00000 2.19787 R16 2.04441 -0.00000 0.00000 -0.00000 -0.00000 2.04441 R17 2.04293 0.00000 0.00000 0.00000 0.00000 2.04293 R18 2.93706 -0.00000 0.00000 -0.00000 -0.00000 2.93706 R19 2.06209 0.00000 0.00000 0.00000 0.00000 2.06209 R20 2.06233 0.00000 0.00000 0.00000 0.00000 2.06233 R21 2.95973 -0.00000 0.00000 -0.00000 -0.00000 2.95973 R22 2.88182 -0.00000 0.00000 -0.00000 -0.00000 2.88182 R23 2.89967 -0.00000 0.00000 -0.00000 -0.00000 2.89967 R24 2.84265 0.00000 0.00000 -0.00000 -0.00000 2.84265 R25 2.06638 0.00000 0.00000 0.00000 0.00000 2.06638 R26 2.06435 -0.00000 0.00000 -0.00000 -0.00000 2.06435 R27 2.06555 0.00000 0.00000 0.00000 0.00000 2.06555 R28 2.06492 -0.00000 0.00000 -0.00000 -0.00000 2.06492 R29 2.59246 -0.00000 0.00000 -0.00000 -0.00000 2.59246 R30 2.04197 0.00000 0.00000 0.00000 0.00000 2.04197 R31 2.77702 0.00000 0.00000 0.00000 0.00000 2.77702 R32 2.70086 0.00000 0.00000 0.00000 0.00000 2.70086 R33 2.65142 -0.00000 0.00000 -0.00000 -0.00000 2.65142 R34 2.65026 0.00000 0.00000 0.00000 0.00000 2.65026 R35 2.61765 0.00000 0.00000 0.00000 0.00000 2.61765 R36 2.05050 0.00000 0.00000 0.00000 0.00000 2.05050 R37 2.65080 0.00000 0.00000 -0.00000 -0.00000 2.65080 R38 2.04971 0.00000 0.00000 0.00000 0.00000 2.04971 R39 2.64891 0.00000 0.00000 0.00000 0.00000 2.64892 R40 2.61958 0.00000 0.00000 -0.00000 -0.00000 2.61958 R41 2.04993 0.00000 0.00000 0.00000 0.00000 2.04993 R42 2.04882 -0.00000 0.00000 0.00000 0.00000 2.04882 R43 2.63789 -0.00000 0.00000 -0.00000 -0.00000 2.63789 R44 2.63943 -0.00000 0.00000 -0.00000 -0.00000 2.63943 R45 2.62049 -0.00000 0.00000 -0.00000 -0.00000 2.62049 R46 2.04610 -0.00000 0.00000 -0.00000 -0.00000 2.04610 R47 2.61997 0.00000 0.00000 0.00000 0.00000 2.61997 R48 2.62934 0.00000 0.00000 -0.00000 -0.00000 2.62934 R49 2.04877 0.00000 0.00000 0.00000 0.00000 2.04877 R50 2.61846 0.00000 0.00000 0.00000 0.00000 2.61846 R51 2.04931 0.00000 0.00000 0.00000 0.00000 2.04931 A1 1.56409 0.00000 0.00000 -0.00000 -0.00000 1.56409 A2 1.85758 0.00000 0.00000 0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000138 0.000006 NO RMS Displacement 0.000021 0.000004 NO Predicted change in Energy=-9.528135D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965001 7.977809 6.696178 2 9 0 -2.000557 10.814028 2.790445 3 9 0 2.384595 9.355882 -0.047431 4 8 0 1.084289 8.430111 4.473325 5 7 0 1.112228 11.209735 5.093616 6 7 0 2.117102 10.937283 5.953592 7 7 0 2.694590 12.634681 4.573030 8 7 0 -0.488042 7.380427 6.491697 9 7 0 3.764719 4.202454 11.976110 10 6 0 3.038845 11.816509 5.601009 11 6 0 1.474412 12.219252 4.280182 12 6 0 -0.110572 10.438701 5.111381 13 6 0 -0.053997 9.196426 4.179092 14 6 0 -1.351649 8.342114 4.377329 15 6 0 -1.365898 7.116374 3.454367 16 6 0 -1.473548 7.894169 5.808170 17 6 0 -2.183207 7.277925 8.052647 18 6 0 -0.863212 7.031637 7.771602 19 6 0 2.980865 4.684894 11.265096 20 6 0 0.124513 6.436284 8.682368 21 6 0 -0.109828 6.366589 10.063976 22 6 0 0.820473 5.791125 10.913782 23 6 0 2.016711 5.277015 10.391874 24 6 0 2.266414 5.348559 9.014405 25 6 0 1.326434 5.923408 8.173217 26 6 0 0.067775 9.647530 2.727444 27 6 0 1.184459 9.289986 1.969985 28 6 0 1.297015 9.716452 0.655299 29 6 0 0.330566 10.498859 0.042113 30 6 0 -0.788112 10.862852 0.785096 31 6 0 -0.898400 10.436316 2.098820 32 1 0 3.991803 11.872402 6.110085 33 1 0 0.826374 12.616678 3.511540 34 1 0 0.907648 7.989448 5.327674 35 1 0 -2.211410 8.975224 4.141363 36 1 0 -2.733399 7.070029 8.959114 37 1 0 -1.019809 6.781005 10.485382 38 1 0 0.631590 5.744559 11.980856 39 1 0 3.191741 4.951470 8.610879 40 1 0 1.515240 5.972310 7.106713 41 1 0 1.959312 8.679507 2.416377 42 1 0 0.452552 10.813419 -0.988217 43 1 0 -1.576572 11.472904 0.358250 44 1 0 -0.940315 11.089423 4.830613 45 1 0 -0.256504 10.114577 6.143205 46 1 0 -0.483916 6.497374 3.634079 47 1 0 -2.259243 6.513436 3.636406 48 1 0 -1.368435 7.423864 2.405819 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.922300 0.000000 3 F 8.717427 5.423033 0.000000 4 O 4.641380 4.246342 4.794277 0.000000 5 N 5.444019 3.892378 5.611244 2.848130 0.000000 6 N 5.927706 5.193824 6.211655 3.089304 1.350393 7 N 7.630543 5.341984 5.674089 4.503490 2.192111 8 N 2.556170 5.270349 7.410443 2.765481 4.379394 9 N 9.349873 12.701486 13.154015 9.019400 10.173810 10 C 7.209797 5.856604 6.195773 4.069354 2.082660 11 C 6.598126 4.033532 5.268354 3.814064 1.346097 12 C 4.088439 3.016564 5.831955 2.422652 1.445700 13 C 4.036669 2.886879 4.882178 1.403391 2.499969 14 C 2.848277 3.008263 5.879265 2.439416 3.847987 15 C 3.715984 3.810017 5.598589 2.961013 5.058048 16 C 1.737811 4.232018 7.163096 2.934549 4.264950 17 C 1.714949 6.342567 9.528589 4.981527 5.922405 18 C 2.543481 6.357040 8.779957 4.077637 5.341392 19 C 8.189726 11.584496 12.253446 7.984472 9.173467 20 C 3.983259 7.641684 9.478472 4.755267 6.053145 21 C 4.700011 8.732630 10.835063 6.077781 7.046557 22 C 6.074503 9.958733 11.631946 6.965151 7.957435 23 C 6.765346 10.226372 11.213902 6.770572 8.005423 24 C 6.297209 9.317515 9.909061 5.613804 7.145496 25 C 4.981829 7.997579 8.971101 4.475645 6.121689 26 C 5.266550 2.375434 3.626658 2.358709 3.021611 27 C 6.424697 3.624939 2.348326 2.648798 3.667114 28 C 7.594727 4.078909 1.344125 4.034507 4.686438 29 C 7.841750 3.617567 2.352329 4.948076 5.160817 30 C 6.928435 2.343892 3.609727 4.798661 4.721755 31 C 5.608101 1.354903 4.068389 3.687029 3.689120 32 H 7.994278 6.931706 6.843318 4.793953 3.124786 33 H 6.784950 3.429440 5.072190 4.303358 2.136391 34 H 4.107354 4.782618 5.739362 0.977393 3.235256 35 H 2.844260 2.291428 6.230102 3.356930 4.116600 36 H 2.449201 7.253073 10.608339 6.045401 6.846027 37 H 4.424272 8.742952 11.364864 6.579636 7.295915 38 H 6.771314 10.820877 12.680472 7.986247 8.805296 39 H 7.122520 9.757408 9.747650 5.801867 7.474048 40 H 4.925762 7.377888 7.961540 3.627842 5.625442 41 H 6.561855 4.514052 2.590116 2.249200 3.779843 42 H 8.875263 4.505112 2.596590 5.992303 6.130329 43 H 7.369719 2.555279 4.509679 5.768241 5.451843 44 H 4.154736 2.315652 6.152683 3.361341 2.072819 45 H 3.493925 3.843430 6.773109 2.724637 2.043144 46 H 4.209979 4.652464 5.472929 2.626610 5.185005 47 H 3.464778 4.390633 6.573842 3.943765 5.962004 48 H 4.611189 3.469975 4.882250 3.361989 5.264101 6 7 8 9 10 6 N 0.000000 7 N 2.262875 0.000000 8 N 4.441571 6.435652 0.000000 9 N 9.183860 11.271789 7.633104 0.000000 10 C 1.321727 1.358182 5.736817 9.957039 0.000000 11 C 2.203814 1.321808 5.670648 11.346447 2.086681 12 C 2.433195 3.602928 3.376506 10.051525 3.472307 13 C 3.300470 4.419448 2.972270 10.015779 4.295620 14 C 4.609961 5.902244 2.478146 10.052635 5.731077 15 C 5.742539 6.941951 3.172653 10.365050 6.789779 16 C 4.708977 6.432061 1.304746 8.894475 5.982420 17 C 6.024084 8.037131 2.306655 7.760792 7.340238 18 C 5.238464 7.367694 1.378609 6.862937 6.544655 19 C 8.249274 10.395423 6.487260 1.163064 9.107423 20 C 5.628110 7.868424 2.462858 5.393499 6.850907 21 C 6.538021 8.792283 3.732572 4.832375 7.715817 22 C 7.264136 9.515866 4.877799 3.510128 8.333785 23 C 7.193543 9.404984 5.090138 2.592300 8.170809 24 C 6.373751 8.543812 4.252009 3.511433 7.354067 25 C 5.539931 7.737855 2.871017 4.834140 6.654115 26 C 4.033762 4.385136 4.429253 11.351390 4.667880 27 C 4.410503 4.499258 5.185515 11.517954 4.796499 28 C 5.498625 5.081132 6.535058 12.831777 5.648386 29 C 6.191083 5.538913 7.210539 13.923304 6.322366 30 C 5.929516 5.442154 6.691982 13.795940 6.224796 31 C 4.919704 4.885090 5.366956 12.576429 5.447216 32 H 2.100819 2.150900 6.355508 9.658670 1.081856 33 H 3.232641 2.148794 6.166632 12.291541 3.146614 34 H 3.247196 5.033968 1.916718 8.167367 4.388975 35 H 5.086243 6.135699 3.322265 10.948822 6.145620 36 H 6.893198 8.925590 3.350540 7.716915 8.192968 37 H 6.903042 9.111432 4.073280 5.635859 8.104694 38 H 8.093148 10.325001 5.836138 3.492077 9.130492 39 H 6.636714 8.693856 4.891991 3.494868 7.497430 40 H 5.132532 7.224791 2.524714 5.648324 6.224401 41 H 4.199326 4.564558 4.928020 10.709435 4.598701 42 H 7.139663 6.266674 8.283675 14.924781 7.149336 43 H 6.725917 6.112030 7.453351 14.709299 6.993329 44 H 3.260679 3.958119 4.089059 10.982978 4.117751 45 H 2.519287 4.186327 2.765977 9.227470 3.748316 46 H 5.644310 6.975032 2.990950 9.638830 6.676216 47 H 6.640193 7.930155 3.470088 10.544165 7.749321 48 H 6.089316 6.953962 4.179878 11.327719 6.994904 11 12 13 14 15 11 C 0.000000 12 C 2.524565 0.000000 13 C 3.388765 1.554223 0.000000 14 C 4.798777 2.544559 1.566221 0.000000 15 C 5.898194 3.919106 2.563772 1.534438 0.000000 16 C 5.452665 2.969488 2.522874 1.504266 2.481318 17 C 7.212932 4.789297 4.818569 3.915603 4.673143 18 C 6.675766 4.387633 4.271682 3.671104 4.347228 19 C 10.383880 8.973933 8.931727 8.921169 9.263580 20 C 7.392171 5.369037 5.284860 4.934025 5.478672 21 C 8.379484 6.411731 6.530157 6.146769 6.769551 22 C 9.260297 7.492307 7.597158 7.345125 7.885389 23 C 9.265070 7.684526 7.632056 7.544231 7.934374 24 C 8.381322 6.840557 6.600807 6.599563 6.872619 25 C 7.403734 5.641604 5.345210 5.237464 5.562316 26 C 3.317134 2.518117 1.524993 2.537912 2.998430 27 C 3.741882 3.586785 2.534302 3.622929 3.665011 28 C 4.408544 4.728595 3.809564 4.770507 4.656854 29 C 4.714803 5.088782 4.354173 5.125963 5.095358 30 C 4.378866 4.399513 3.851638 4.424459 4.636263 31 C 3.683400 3.113873 2.564737 3.127734 3.616362 32 H 3.131471 4.458968 5.220927 6.634595 7.640524 33 H 1.081070 2.860235 3.594273 4.874964 5.921373 34 H 4.394280 2.661277 1.923746 2.476278 3.072548 35 H 4.912054 2.737923 2.169051 1.093480 2.154570 36 H 8.130964 5.747366 5.877871 4.951786 5.672252 37 H 8.619755 6.563943 6.821756 6.313120 7.047512 38 H 10.096157 8.353171 8.558793 8.276119 8.864132 39 H 8.632776 7.298046 6.942277 7.075437 7.214465 40 H 6.856765 5.154926 4.629082 4.613519 4.790561 41 H 4.029726 3.826517 2.725396 3.862852 3.818093 42 H 5.547666 6.136988 5.438046 6.176697 6.058998 43 H 5.024648 5.080451 4.701002 5.099553 5.348802 44 H 2.722203 1.091212 2.189401 2.814671 4.226144 45 H 3.300997 1.091336 2.177555 2.731169 4.177298 46 H 6.082137 4.225621 2.786890 2.169896 1.092406 47 H 6.849157 4.711692 3.515118 2.171809 1.093040 48 H 5.881391 4.241642 2.830940 2.174930 1.092708 16 17 18 19 20 16 C 0.000000 17 C 2.433321 0.000000 18 C 2.229695 1.371871 0.000000 19 C 7.740755 6.611449 5.699879 0.000000 20 C 3.597256 2.535838 1.469538 4.230436 0.000000 21 C 4.722830 3.029005 2.502969 3.717952 1.403073 22 C 5.979348 4.406671 3.774514 2.452440 2.424829 23 C 6.327855 5.207199 4.270653 1.429236 2.801201 24 C 5.545034 4.944346 3.764555 2.452855 2.425106 25 C 4.161400 3.763885 2.486768 3.718974 1.402459 26 C 3.865336 6.248178 5.757878 10.295889 6.765829 27 C 4.872882 7.237980 6.553767 10.527727 7.370428 28 C 6.127708 8.531068 7.906742 11.862534 8.750320 29 C 6.579259 8.992338 8.555217 12.914396 9.549921 30 C 5.874876 8.222852 7.968382 12.735884 9.099138 31 C 4.533495 6.861066 6.616157 11.495571 7.771082 32 H 6.766650 7.938105 7.054418 8.902606 7.150102 33 H 5.732908 7.627681 7.224646 11.299232 8.088717 34 H 2.431060 4.181523 3.166407 7.104314 3.778835 35 H 2.119283 4.263773 4.332874 9.803785 5.702936 36 H 3.492117 1.080562 2.215685 6.607513 2.940388 37 H 4.829217 2.742011 2.729825 4.583342 2.163138 38 H 6.866913 5.070021 4.648529 2.674750 3.408171 39 H 6.187050 5.883373 4.634019 2.675892 3.408471 40 H 3.783202 4.034592 2.687245 4.593217 2.152228 41 H 4.889330 7.133894 6.273799 9.762189 6.903708 42 H 7.643478 10.059035 9.631591 13.931793 10.620129 43 H 6.520704 8.784623 8.671304 13.631089 9.876851 44 H 3.383726 5.143326 5.012084 9.889196 6.133644 45 H 2.554145 3.924888 3.538967 8.136078 4.485796 46 H 2.767143 4.797978 4.189081 8.574509 5.085189 47 H 2.690780 4.482567 4.395143 9.433939 5.581217 48 H 3.436310 5.707173 5.403769 10.242322 6.526813 21 22 23 24 25 21 C 0.000000 22 C 1.385203 0.000000 23 C 2.411816 1.402741 0.000000 24 C 2.790074 2.427806 1.401745 0.000000 25 C 2.415414 2.790016 2.411793 1.386223 0.000000 26 C 8.038707 9.080448 9.035664 7.927234 6.716379 27 C 8.702536 9.610724 9.366152 8.144283 7.059327 28 C 10.085831 10.994169 10.725086 9.481186 8.420638 29 C 10.849302 11.857316 11.714448 10.524977 9.383036 30 C 10.333154 11.441164 11.461187 10.366248 9.135302 31 C 8.979323 10.111176 10.192694 9.150227 7.887619 32 H 7.922791 8.373456 8.107641 7.346603 6.837488 33 H 9.103544 10.068833 10.130476 9.229344 8.171974 34 H 5.108962 6.003734 5.850935 4.734188 3.541330 35 H 6.804334 8.074432 8.403728 7.546532 6.171366 36 H 2.932349 4.252802 5.275532 5.288161 4.291225 37 H 1.085076 2.133079 3.389865 3.874912 3.403885 38 H 2.147336 1.084662 2.159171 3.410175 3.874649 39 H 3.874844 3.410468 2.158384 1.084778 2.148391 40 H 3.397309 3.874184 3.395172 2.143039 1.084191 41 H 8.253285 9.046855 8.671148 7.397534 6.413878 42 H 11.926506 12.923482 12.751660 11.541545 10.421505 43 H 11.064669 12.224880 12.327787 11.278527 10.014892 44 H 7.098096 8.256953 8.570631 7.793892 6.557352 45 H 5.425990 6.527673 6.827935 6.109324 4.918591 46 H 6.442098 7.429286 7.308229 6.150773 4.920425 47 H 6.779027 7.935148 8.090047 7.124703 5.812733 48 H 7.832579 8.935468 8.935617 7.822560 6.540380 26 27 28 29 30 26 C 0.000000 27 C 1.395911 0.000000 28 C 2.410304 1.386701 0.000000 29 C 2.829280 2.430473 1.386428 0.000000 30 C 2.445868 2.787276 2.383030 1.391386 0.000000 31 C 1.396727 2.380961 2.724299 2.396730 1.385629 32 H 5.638290 5.629430 6.454820 7.218834 7.226500 33 H 3.163245 3.683951 4.097673 4.094863 3.621598 34 H 3.196219 3.611385 4.996522 5.879398 5.636228 35 H 2.765112 4.043005 5.001111 5.058356 4.105295 36 H 7.302314 8.314190 9.602142 10.032830 9.218689 37 H 8.341787 9.146901 10.517370 11.167266 10.526667 38 H 10.058663 10.634532 12.020273 12.854088 12.391833 39 H 8.150273 8.182505 9.465004 10.601114 10.584260 40 H 5.897490 6.123918 7.462370 8.473587 8.317793 41 H 2.147497 1.082750 2.148322 3.405875 3.869937 42 H 3.913246 3.406977 2.148860 1.084163 2.164793 43 H 3.413056 3.871190 3.380956 2.164689 1.084449 44 H 2.742011 3.991971 4.931931 4.989353 4.054715 45 H 3.462761 4.491335 5.717433 6.141307 5.436162 46 H 3.324129 3.653953 4.733636 5.438519 5.221747 47 H 4.007963 4.727079 5.638553 5.958997 5.404777 48 H 2.666614 3.192120 3.927454 4.234301 3.845796 31 32 33 34 35 31 C 0.000000 32 H 6.485883 0.000000 33 H 3.118429 4.162490 0.000000 34 H 4.435591 5.020110 4.971539 0.000000 35 H 2.833861 7.123859 4.783827 3.479599 0.000000 36 H 7.858928 8.741172 8.550635 5.223975 5.207011 37 H 9.149343 8.377458 9.278898 5.637143 6.817704 38 H 11.045727 9.127291 10.908404 7.027131 8.943014 39 H 9.445619 7.402255 9.505453 5.022532 8.084628 40 H 7.129657 6.475934 7.586002 2.757353 5.630161 41 H 3.369531 5.288580 4.240783 3.171408 4.523046 42 H 3.390734 8.002102 4.862026 6.933426 6.065332 43 H 2.136356 8.015610 4.126209 6.557514 4.577485 44 H 2.809092 5.155181 2.682098 3.643060 2.561365 45 H 4.107627 4.597734 3.789300 2.556660 3.021118 46 H 4.247833 7.419812 6.259214 2.651604 3.062893 47 H 4.427759 8.597277 6.840042 3.881778 2.513497 48 H 3.064318 7.889438 5.745008 3.746689 2.475770 36 37 38 39 40 36 H 0.000000 37 H 2.312881 0.000000 38 H 4.712849 2.457190 0.000000 39 H 6.302130 4.959649 4.305822 0.000000 40 H 4.763120 4.300682 4.958828 2.472911 0.000000 41 H 8.210930 8.808423 10.092375 7.334099 5.433725 42 H 11.095614 12.250376 13.925597 11.576194 9.491762 43 H 9.731311 11.175093 13.144386 11.548671 9.238917 44 H 6.034501 7.109515 9.064460 8.308957 6.115164 45 H 4.830489 5.527191 7.346015 6.681129 4.607146 46 H 5.808968 6.878080 8.454571 6.377211 4.041226 47 H 5.372694 6.965362 8.864419 7.543100 5.155829 48 H 6.703283 8.112593 9.924793 8.087690 5.702719 41 42 43 44 45 41 H 0.000000 42 H 4.291289 0.000000 43 H 4.953930 2.522943 0.000000 44 H 4.477060 5.989578 4.533642 0.000000 45 H 4.567112 7.200578 6.087145 1.772236 0.000000 46 H 3.494834 6.393031 6.056472 4.767276 4.408127 47 H 4.896585 6.872469 5.984035 4.909721 4.823195 48 H 3.556775 5.130746 4.542090 4.415794 4.737550 46 47 48 46 H 0.000000 47 H 1.775401 0.000000 48 H 1.774650 1.771091 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2295882 0.0722156 0.0655257 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2349436555 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-53453.chk" B after Tr= 0.000013 0.000007 -0.000010 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40649283. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 5. Iteration 1 A*A^-1 deviation from orthogonality is 2.51D-15 for 1350 735. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 5. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3148 761. Error on total polarization charges = 0.00935 SCF Done: E(RAPF) = -1794.20712089 A.U. after 4 cycles NFock= 4 Conv=0.22D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000012 0.000000214 0.000000050 2 9 0.000000214 0.000000845 0.000000400 3 9 -0.000000058 0.000000696 0.000000128 4 8 -0.000000091 0.000000172 -0.000000098 5 7 0.000000450 -0.000000121 0.000000489 6 7 0.000000282 -0.000000328 0.000000505 7 7 0.000000517 -0.000000209 0.000000629 8 7 0.000000051 -0.000000195 -0.000000100 9 7 -0.000000371 -0.000001689 -0.000000800 10 6 0.000000451 -0.000000431 0.000000451 11 6 0.000000456 0.000000152 0.000000587 12 6 0.000000357 0.000000243 0.000000323 13 6 0.000000126 0.000000166 0.000000223 14 6 -0.000000057 0.000000336 -0.000000014 15 6 -0.000000318 0.000000625 -0.000000208 16 6 -0.000000368 0.000000310 -0.000000067 17 6 -0.000000056 -0.000000092 -0.000000241 18 6 -0.000000145 -0.000000223 -0.000000163 19 6 -0.000000562 -0.000001319 -0.000000911 20 6 -0.000000228 -0.000000512 -0.000000491 21 6 -0.000000163 -0.000000796 -0.000000362 22 6 -0.000000258 -0.000001046 -0.000000492 23 6 -0.000000243 -0.000001162 -0.000000600 24 6 -0.000000352 -0.000000911 -0.000000561 25 6 -0.000000325 -0.000000593 -0.000000462 26 6 0.000000193 0.000000500 0.000000188 27 6 0.000000032 0.000000472 0.000000124 28 6 0.000000054 0.000000760 0.000000085 29 6 0.000000160 0.000000943 0.000000403 30 6 0.000000176 0.000001001 0.000000500 31 6 0.000000116 0.000000847 0.000000249 32 1 0.000000498 -0.000000662 0.000000507 33 1 0.000000551 0.000000274 0.000000758 34 1 -0.000000091 -0.000000066 -0.000000121 35 1 0.000000066 0.000000596 0.000000185 36 1 -0.000000158 -0.000000182 -0.000000205 37 1 -0.000000117 -0.000000733 -0.000000267 38 1 -0.000000236 -0.000001211 -0.000000525 39 1 -0.000000434 -0.000000949 -0.000000717 40 1 -0.000000292 -0.000000468 -0.000000480 41 1 -0.000000063 0.000000298 0.000000024 42 1 0.000000158 0.000001139 0.000000413 43 1 0.000000299 0.000001183 0.000000570 44 1 0.000000363 0.000000251 0.000000577 45 1 0.000000249 -0.000000023 0.000000308 46 1 -0.000000297 0.000000435 -0.000000328 47 1 -0.000000313 0.000000687 -0.000000303 48 1 -0.000000239 0.000000776 -0.000000161 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001689 RMS 0.000000499 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000263 RMS 0.000000047 Search for a local minimum. Step number 185 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 185 DE= 1.50D-11 DEPred=-9.53D-12 R=-1.57D+00 Trust test=-1.57D+00 RLast= 6.30D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 -1 -1 0 -1 0 0 0 -1 -1 0 -1 -1 0 0 ITU= -1 0 0 -1 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 0 0 ITU= -1 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 -1 -1 ITU= 0 -1 0 0 -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 ITU= -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 Eigenvalues --- 0.00222 0.00286 0.00302 0.00402 0.00504 Eigenvalues --- 0.00813 0.00948 0.01268 0.01473 0.01637 Eigenvalues --- 0.01795 0.01929 0.02049 0.02068 0.02079 Eigenvalues --- 0.02129 0.02143 0.02154 0.02175 0.02186 Eigenvalues --- 0.02195 0.02202 0.02213 0.02229 0.02234 Eigenvalues --- 0.02255 0.02268 0.02290 0.02305 0.02413 Eigenvalues --- 0.02476 0.02502 0.03123 0.04586 0.04694 Eigenvalues --- 0.04884 0.05088 0.05497 0.05563 0.05582 Eigenvalues --- 0.05801 0.06104 0.06284 0.06627 0.07318 Eigenvalues --- 0.07400 0.08459 0.08638 0.09900 0.12600 Eigenvalues --- 0.15078 0.15507 0.15784 0.15944 0.15959 Eigenvalues --- 0.15994 0.16001 0.16002 0.16011 0.16021 Eigenvalues --- 0.16026 0.16121 0.16191 0.16967 0.18637 Eigenvalues --- 0.19119 0.19349 0.20690 0.21998 0.22062 Eigenvalues --- 0.22355 0.22818 0.23015 0.23409 0.23760 Eigenvalues --- 0.23982 0.24477 0.24678 0.24852 0.24981 Eigenvalues --- 0.25087 0.25173 0.25808 0.26404 0.26583 Eigenvalues --- 0.27226 0.28521 0.29405 0.30088 0.31096 Eigenvalues --- 0.32188 0.33623 0.34445 0.34502 0.34532 Eigenvalues --- 0.34671 0.34741 0.34816 0.34997 0.35354 Eigenvalues --- 0.35415 0.35439 0.35466 0.35496 0.35577 Eigenvalues --- 0.35686 0.35982 0.36126 0.36543 0.37110 Eigenvalues --- 0.39627 0.40892 0.41299 0.42137 0.42340 Eigenvalues --- 0.42872 0.44216 0.45320 0.45568 0.46570 Eigenvalues --- 0.46785 0.46879 0.47225 0.47366 0.47549 Eigenvalues --- 0.47935 0.48504 0.49181 0.51298 0.51475 Eigenvalues --- 0.52637 0.53756 0.54057 0.56218 0.59269 Eigenvalues --- 0.65091 0.67583 1.26679 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 185 184 183 182 181 180 179 178 177 176 RFO step: Lambda=-2.85641226D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.21648126D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001757 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28399 -0.00000 0.00000 -0.00000 -0.00000 3.28399 R2 3.24078 -0.00000 0.00000 -0.00000 -0.00000 3.24078 R3 2.56040 0.00000 0.00000 -0.00000 -0.00000 2.56040 R4 2.54003 -0.00000 0.00000 -0.00000 -0.00000 2.54003 R5 2.65202 -0.00000 0.00000 -0.00000 -0.00000 2.65202 R6 1.84701 -0.00000 0.00000 -0.00000 -0.00000 1.84701 R7 2.55187 -0.00000 0.00000 -0.00000 -0.00000 2.55187 R8 2.54375 0.00000 0.00000 0.00000 0.00000 2.54375 R9 2.73198 -0.00000 0.00000 -0.00000 -0.00000 2.73198 R10 2.49770 0.00000 0.00000 0.00000 0.00000 2.49770 R11 2.56659 0.00000 0.00000 -0.00000 -0.00000 2.56659 R12 2.49786 -0.00000 0.00000 -0.00000 -0.00000 2.49785 R13 2.46561 0.00000 0.00000 0.00000 0.00000 2.46561 R14 2.60519 -0.00000 0.00000 0.00000 0.00000 2.60519 R15 2.19787 0.00000 0.00000 0.00000 0.00000 2.19787 R16 2.04441 0.00000 0.00000 0.00000 0.00000 2.04441 R17 2.04293 -0.00000 0.00000 -0.00000 -0.00000 2.04293 R18 2.93706 0.00000 0.00000 0.00000 0.00000 2.93706 R19 2.06209 -0.00000 0.00000 -0.00000 -0.00000 2.06209 R20 2.06233 0.00000 0.00000 0.00000 0.00000 2.06233 R21 2.95973 0.00000 0.00000 0.00000 0.00000 2.95973 R22 2.88182 0.00000 0.00000 0.00000 0.00000 2.88182 R23 2.89967 0.00000 0.00000 0.00000 0.00000 2.89967 R24 2.84265 0.00000 0.00000 0.00000 0.00000 2.84265 R25 2.06638 -0.00000 0.00000 -0.00000 -0.00000 2.06638 R26 2.06435 0.00000 0.00000 0.00000 0.00000 2.06435 R27 2.06555 -0.00000 0.00000 -0.00000 -0.00000 2.06555 R28 2.06492 0.00000 0.00000 0.00000 0.00000 2.06492 R29 2.59246 -0.00000 0.00000 0.00000 0.00000 2.59246 R30 2.04197 -0.00000 0.00000 -0.00000 -0.00000 2.04197 R31 2.77702 -0.00000 0.00000 -0.00000 -0.00000 2.77702 R32 2.70086 -0.00000 0.00000 -0.00000 -0.00000 2.70086 R33 2.65142 0.00000 0.00000 0.00000 0.00000 2.65142 R34 2.65026 -0.00000 0.00000 -0.00000 -0.00000 2.65026 R35 2.61765 -0.00000 0.00000 -0.00000 -0.00000 2.61765 R36 2.05050 -0.00000 0.00000 -0.00000 -0.00000 2.05050 R37 2.65080 -0.00000 0.00000 0.00000 0.00000 2.65080 R38 2.04971 -0.00000 0.00000 -0.00000 -0.00000 2.04971 R39 2.64892 -0.00000 0.00000 -0.00000 -0.00000 2.64891 R40 2.61958 -0.00000 0.00000 0.00000 0.00000 2.61958 R41 2.04993 -0.00000 0.00000 -0.00000 -0.00000 2.04993 R42 2.04882 -0.00000 0.00000 -0.00000 -0.00000 2.04882 R43 2.63789 0.00000 0.00000 -0.00000 -0.00000 2.63789 R44 2.63943 0.00000 0.00000 0.00000 0.00000 2.63943 R45 2.62049 0.00000 0.00000 0.00000 0.00000 2.62049 R46 2.04610 0.00000 0.00000 0.00000 0.00000 2.04610 R47 2.61997 -0.00000 0.00000 -0.00000 -0.00000 2.61997 R48 2.62934 -0.00000 0.00000 0.00000 0.00000 2.62934 R49 2.04877 -0.00000 0.00000 0.00000 0.00000 2.04877 R50 2.61846 -0.00000 0.00000 -0.00000 -0.00000 2.61846 R51 2.04931 -0.00000 0.00000 -0.00000 -0.00000 2.04931 A1 1.56409 -0.00000 0.00000 0.00000 0.00000 1.56409 A2 1.85758 -0.00000 0.00000 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0.01375 D29 3.14111 0.00000 0.00000 0.00000 0.00000 3.14111 D30 0.92107 -0.00000 0.00000 0.00000 0.00000 0.92107 D31 3.03642 -0.00000 0.00000 0.00000 0.00000 3.03642 D32 -1.13276 0.00000 0.00000 0.00000 0.00000 -1.13276 D33 3.05077 -0.00000 0.00000 0.00000 0.00000 3.05077 D34 -1.11706 -0.00000 0.00000 0.00000 0.00000 -1.11706 D35 0.99694 0.00000 0.00000 0.00000 0.00000 0.99694 D36 -1.14530 -0.00000 0.00000 0.00000 0.00000 -1.14529 D37 0.97006 -0.00000 0.00000 0.00000 0.00000 0.97006 D38 3.08406 0.00000 0.00000 0.00000 0.00000 3.08406 D39 -1.05488 0.00000 0.00000 0.00000 0.00000 -1.05488 D40 1.07487 0.00000 0.00000 0.00000 0.00000 1.07487 D41 3.13880 0.00000 0.00000 -0.00000 -0.00000 3.13880 D42 3.11775 0.00000 0.00000 0.00000 0.00000 3.11775 D43 -1.03568 0.00000 0.00000 0.00000 0.00000 -1.03568 D44 1.02825 0.00000 0.00000 0.00000 0.00000 1.02825 D45 1.01057 -0.00000 0.00000 -0.00000 -0.00000 1.01057 D46 3.14033 -0.00000 0.00000 -0.00000 -0.00000 3.14033 D47 -1.07893 -0.00000 0.00000 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0.00000 -0.00000 -0.00000 3.14057 D85 0.00632 0.00000 0.00000 -0.00000 -0.00000 0.00632 D86 3.13841 0.00000 0.00000 0.00000 0.00000 3.13841 D87 -3.11651 -0.00000 0.00000 -0.00000 -0.00000 -3.11651 D88 0.01558 -0.00000 0.00000 -0.00000 -0.00000 0.01558 D89 3.13927 -0.00000 0.00000 -0.00000 -0.00000 3.13927 D90 0.00104 -0.00000 0.00000 -0.00000 -0.00000 0.00104 D91 0.00714 -0.00000 0.00000 -0.00000 -0.00000 0.00714 D92 -3.13109 -0.00000 0.00000 -0.00000 -0.00000 -3.13109 D93 3.14085 -0.00000 0.00000 0.00000 0.00000 3.14085 D94 0.00279 -0.00000 0.00000 -0.00000 -0.00000 0.00279 D95 -0.00411 -0.00000 0.00000 0.00000 0.00000 -0.00411 D96 3.14101 -0.00000 0.00000 0.00000 0.00000 3.14101 D97 -0.00013 0.00000 0.00000 0.00000 0.00000 -0.00013 D98 -3.13335 -0.00000 0.00000 0.00000 0.00000 -3.13335 D99 3.13792 0.00000 0.00000 0.00000 0.00000 3.13792 D100 0.00470 -0.00000 0.00000 0.00000 0.00000 0.00470 D101 -3.12829 0.00000 0.00000 0.00000 0.00000 -3.12829 D102 0.01275 0.00000 0.00000 0.00000 0.00000 0.01275 D103 0.00008 0.00000 0.00000 0.00000 0.00000 0.00008 D104 3.14111 0.00000 0.00000 0.00000 0.00000 3.14111 D105 -0.01083 -0.00000 0.00000 -0.00000 -0.00000 -0.01083 D106 3.12856 -0.00000 0.00000 -0.00000 -0.00000 3.12856 D107 -3.13885 -0.00000 0.00000 -0.00000 -0.00000 -3.13886 D108 0.00054 -0.00000 0.00000 -0.00000 -0.00000 0.00054 D109 3.14109 0.00000 0.00000 -0.00000 -0.00000 3.14109 D110 -0.00063 -0.00000 0.00000 -0.00000 -0.00000 -0.00063 D111 0.00006 0.00000 0.00000 0.00000 0.00000 0.00006 D112 3.14153 -0.00000 0.00000 0.00000 0.00000 3.14153 D113 -3.14116 -0.00000 0.00000 -0.00000 -0.00000 -3.14116 D114 0.00016 -0.00000 0.00000 -0.00000 -0.00000 0.00016 D115 0.00055 -0.00000 0.00000 -0.00000 -0.00000 0.00055 D116 -3.14131 -0.00000 0.00000 -0.00000 -0.00000 -3.14131 D117 0.00006 0.00000 0.00000 0.00000 0.00000 0.00006 D118 -3.14080 0.00000 0.00000 0.00000 0.00000 -3.14080 D119 -3.14126 0.00000 0.00000 0.00000 0.00000 -3.14126 D120 0.00106 0.00000 0.00000 0.00000 0.00000 0.00106 D121 3.13882 0.00000 0.00000 0.00000 0.00000 3.13882 D122 -0.00061 0.00000 0.00000 0.00000 0.00000 -0.00061 D123 -0.00349 0.00000 0.00000 0.00000 0.00000 -0.00349 D124 3.14026 0.00000 0.00000 0.00000 0.00000 3.14026 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000113 0.000006 NO RMS Displacement 0.000018 0.000004 NO Predicted change in Energy=-6.879007D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965006 7.977805 6.696179 2 9 0 -2.000555 10.814035 2.790446 3 9 0 2.384592 9.355874 -0.047431 4 8 0 1.084285 8.430107 4.473323 5 7 0 1.112234 11.209731 5.093614 6 7 0 2.117111 10.937276 5.953586 7 7 0 2.694600 12.634670 4.573018 8 7 0 -0.488045 7.380430 6.491699 9 7 0 3.764725 4.202469 11.976112 10 6 0 3.038856 11.816497 5.600997 11 6 0 1.474418 12.219246 4.280177 12 6 0 -0.110567 10.438700 5.111384 13 6 0 -0.053999 9.196426 4.179093 14 6 0 -1.351653 8.342117 4.377332 15 6 0 -1.365907 7.116378 3.454369 16 6 0 -1.473552 7.894171 5.808172 17 6 0 -2.183211 7.277920 8.052647 18 6 0 -0.863215 7.031636 7.771603 19 6 0 2.980868 4.684905 11.265098 20 6 0 0.124511 6.436284 8.682369 21 6 0 -0.109844 6.366561 10.063973 22 6 0 0.820459 5.791100 10.913779 23 6 0 2.016712 5.277022 10.391876 24 6 0 2.266429 5.348594 9.014411 25 6 0 1.326446 5.923439 8.173222 26 6 0 0.067773 9.647529 2.727445 27 6 0 1.184456 9.289982 1.969985 28 6 0 1.297012 9.716448 0.655299 29 6 0 0.330567 10.498859 0.042114 30 6 0 -0.788110 10.862855 0.785097 31 6 0 -0.898399 10.436319 2.098821 32 1 0 3.991817 11.872387 6.110068 33 1 0 0.826378 12.616673 3.511537 34 1 0 0.907645 7.989445 5.327673 35 1 0 -2.211412 8.975230 4.141368 36 1 0 -2.733404 7.070022 8.959113 37 1 0 -1.019837 6.780951 10.485378 38 1 0 0.631566 5.744512 11.980850 39 1 0 3.191768 4.951529 8.610888 40 1 0 1.515264 5.972362 7.106721 41 1 0 1.959306 8.679500 2.416377 42 1 0 0.452554 10.813419 -0.988216 43 1 0 -1.576567 11.472911 0.358252 44 1 0 -0.940310 11.089424 4.830622 45 1 0 -0.256495 10.114574 6.143208 46 1 0 -0.483925 6.497376 3.634077 47 1 0 -2.259252 6.513441 3.636410 48 1 0 -1.368447 7.423869 2.405820 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.922308 0.000000 3 F 8.717428 5.423033 0.000000 4 O 4.641382 4.246343 4.794274 0.000000 5 N 5.444028 3.892380 5.611241 2.848130 0.000000 6 N 5.927717 5.193825 6.211649 3.089304 1.350393 7 N 7.630553 5.341980 5.674078 4.503487 2.192111 8 N 2.556170 5.270352 7.410442 2.765481 4.379393 9 N 9.349873 12.701485 13.154009 9.019397 10.173800 10 C 7.209808 5.856602 6.195762 4.069353 2.082660 11 C 6.598134 4.033529 5.268349 3.814063 1.346097 12 C 4.088447 3.016568 5.831955 2.422651 1.445700 13 C 4.036671 2.886881 4.882178 1.403391 2.499969 14 C 2.848277 3.008266 5.879265 2.439416 3.847988 15 C 3.715979 3.810018 5.598588 2.961013 5.058047 16 C 1.737810 4.232022 7.163096 2.934549 4.264952 17 C 1.714949 6.342574 9.528588 4.981529 5.922413 18 C 2.543481 6.357044 8.779956 4.077638 5.341395 19 C 8.189727 11.584495 12.253441 7.984470 9.173459 20 C 3.983259 7.641686 9.478470 4.755267 6.053144 21 C 4.700010 8.732641 10.835068 6.077790 7.046576 22 C 6.074502 9.958742 11.631950 6.965158 7.957450 23 C 6.765347 10.226372 11.213898 6.770571 8.005416 24 C 6.297211 9.317508 9.909049 5.613793 7.145470 25 C 4.981831 7.997572 8.971089 4.475632 6.121663 26 C 5.266552 2.375434 3.626658 2.358708 3.021610 27 C 6.424698 3.624940 2.348326 2.648796 3.667112 28 C 7.594729 4.078909 1.344125 4.034505 4.686435 29 C 7.841753 3.617567 2.352329 4.948075 5.160814 30 C 6.928440 2.343892 3.609727 4.798660 4.721753 31 C 5.608106 1.354903 4.068389 3.687030 3.689119 32 H 7.994290 6.931704 6.843304 4.793951 3.124786 33 H 6.784956 3.429436 5.072188 4.303357 2.136391 34 H 4.107356 4.782620 5.739359 0.977393 3.235256 35 H 2.844261 2.291431 6.230103 3.356929 4.116600 36 H 2.449199 7.253079 10.608338 6.045403 6.846035 37 H 4.424270 8.742972 11.364877 6.579654 7.295953 38 H 6.771313 10.820890 12.680481 7.986259 8.805321 39 H 7.122522 9.757394 9.747629 5.801847 7.474005 40 H 4.925765 7.377874 7.961519 3.627815 5.625395 41 H 6.561854 4.514052 2.590116 2.249197 3.779841 42 H 8.875266 4.505112 2.596590 5.992301 6.130326 43 H 7.369725 2.555279 4.509679 5.768241 5.451842 44 H 4.154740 2.315659 6.152688 3.361341 2.072819 45 H 3.493936 3.843437 6.773107 2.724635 2.043143 46 H 4.209976 4.652464 5.472925 2.626608 5.185003 47 H 3.464770 4.390636 6.573842 3.943764 5.962005 48 H 4.611184 3.469975 4.882252 3.361990 5.264101 6 7 8 9 10 6 N 0.000000 7 N 2.262876 0.000000 8 N 4.441572 6.435651 0.000000 9 N 9.183849 11.271778 7.633103 0.000000 10 C 1.321727 1.358182 5.736817 9.957028 0.000000 11 C 2.203814 1.321808 5.670646 11.346437 2.086681 12 C 2.433194 3.602927 3.376504 10.051515 3.472307 13 C 3.300470 4.419445 2.972269 10.015775 4.295618 14 C 4.609962 5.902242 2.478146 10.052634 5.731077 15 C 5.742540 6.941948 3.172655 10.365055 6.789777 16 C 4.708980 6.432062 1.304747 8.894475 5.982423 17 C 6.024095 8.037140 2.306654 7.760793 7.340249 18 C 5.238469 7.367698 1.378609 6.862937 6.544661 19 C 8.249265 10.395414 6.487260 1.163064 9.107415 20 C 5.628112 7.868425 2.462858 5.393499 6.850909 21 C 6.538047 8.792308 3.732574 4.832375 7.715846 22 C 7.264155 9.515886 4.877801 3.510128 8.333807 23 C 7.193537 9.404979 5.090139 2.592299 8.170804 24 C 6.373721 8.543782 4.252007 3.511433 7.354034 25 C 5.539901 7.737825 2.871014 4.834140 6.654084 26 C 4.033760 4.385130 4.429253 11.351386 4.667875 27 C 4.410499 4.499250 5.185513 11.517949 4.796491 28 C 5.498620 5.081122 6.535057 12.831772 5.648376 29 C 6.191079 5.538902 7.210539 13.923300 6.322356 30 C 5.929513 5.442145 6.691983 13.795937 6.224789 31 C 4.919703 4.885083 5.366957 12.576426 5.447211 32 H 2.100819 2.150900 6.355508 9.658659 1.081856 33 H 3.232641 2.148794 6.166629 12.291531 3.146614 34 H 3.247196 5.033967 1.916718 8.167364 4.388974 35 H 5.086244 6.135697 3.322264 10.948821 6.145619 36 H 6.893210 8.925601 3.350540 7.716918 8.192982 37 H 6.903088 9.111480 4.073284 5.635858 8.104745 38 H 8.093180 10.325036 5.836140 3.492077 9.130530 39 H 6.636663 8.693803 4.891987 3.494868 7.497373 40 H 5.132476 7.224738 2.524709 5.648324 6.224344 41 H 4.199322 4.564551 4.928018 10.709429 4.598694 42 H 7.139657 6.266662 8.283675 14.924776 7.149325 43 H 6.725915 6.112022 7.453353 14.709297 6.993323 44 H 3.260679 3.958120 4.089054 10.982966 4.117751 45 H 2.519286 4.186327 2.765973 9.227457 3.748316 46 H 5.644309 6.975027 2.990953 9.638836 6.676212 47 H 6.640194 7.930153 3.470089 10.544170 7.749320 48 H 6.089317 6.953959 4.179880 11.327725 6.994902 11 12 13 14 15 11 C 0.000000 12 C 2.524565 0.000000 13 C 3.388763 1.554224 0.000000 14 C 4.798775 2.544560 1.566221 0.000000 15 C 5.898191 3.919107 2.563772 1.534438 0.000000 16 C 5.452666 2.969489 2.522874 1.504267 2.481318 17 C 7.212939 4.789302 4.818571 3.915603 4.673140 18 C 6.675768 4.387634 4.271682 3.671104 4.347228 19 C 10.383872 8.973924 8.931724 8.921169 9.263585 20 C 7.392171 5.369034 5.284860 4.934025 5.478673 21 C 8.379505 6.411744 6.530166 6.146772 6.769549 22 C 9.260313 7.492315 7.597165 7.345127 7.885389 23 C 9.265064 7.684519 7.632053 7.544231 7.934378 24 C 8.381295 6.840535 6.600795 6.599560 6.872627 25 C 7.403707 5.641582 5.345198 5.237461 5.562324 26 C 3.317130 2.518118 1.524994 2.537912 2.998430 27 C 3.741878 3.586785 2.534301 3.622929 3.665011 28 C 4.408538 4.728596 3.809564 4.770507 4.656854 29 C 4.714796 5.088783 4.354173 5.125965 5.095359 30 C 4.378860 4.399515 3.851638 4.424461 4.636265 31 C 3.683396 3.113875 2.564738 3.127736 3.616363 32 H 3.131471 4.458967 5.220925 6.634595 7.640521 33 H 1.081069 2.860235 3.594271 4.874961 5.921370 34 H 4.394279 2.661275 1.923745 2.476278 3.072548 35 H 4.912052 2.737923 2.169051 1.093480 2.154571 36 H 8.130972 5.747372 5.877873 4.951785 5.672248 37 H 8.619796 6.563971 6.821773 6.313126 7.047507 38 H 10.096185 8.353187 8.558804 8.276122 8.864130 39 H 8.632731 7.298013 6.942258 7.075433 7.214476 40 H 6.856718 5.154889 4.629058 4.613515 4.790574 41 H 4.029723 3.826516 2.725395 3.862851 3.818091 42 H 5.547659 6.136989 5.438046 6.176698 6.058999 43 H 5.024642 5.080454 4.701003 5.099555 5.348803 44 H 2.722205 1.091211 2.189402 2.814671 4.226144 45 H 3.300998 1.091336 2.177555 2.731171 4.177299 46 H 6.082133 4.225620 2.786888 2.169895 1.092406 47 H 6.849156 4.711693 3.515118 2.171810 1.093040 48 H 5.881389 4.241644 2.830941 2.174930 1.092708 16 17 18 19 20 16 C 0.000000 17 C 2.433321 0.000000 18 C 2.229695 1.371871 0.000000 19 C 7.740755 6.611450 5.699879 0.000000 20 C 3.597256 2.535839 1.469538 4.230437 0.000000 21 C 4.722832 3.029003 2.502969 3.717952 1.403073 22 C 5.979349 4.406670 3.774514 2.452439 2.424829 23 C 6.327856 5.207201 4.270654 1.429236 2.801201 24 C 5.545033 4.944349 3.764555 2.452855 2.425106 25 C 4.161399 3.763888 2.486768 3.718974 1.402459 26 C 3.865336 6.248180 5.757879 10.295886 6.765828 27 C 4.872882 7.237980 6.553767 10.527723 7.370426 28 C 6.127709 8.531068 7.906742 11.862530 8.750319 29 C 6.579260 8.992339 8.555218 12.914392 9.549921 30 C 5.874879 8.222856 7.968384 12.735881 9.099138 31 C 4.533498 6.861069 6.616159 11.495569 7.771083 32 H 6.766654 7.938118 7.054425 8.902598 7.150106 33 H 5.732908 7.627686 7.224647 11.299224 8.088716 34 H 2.431061 4.181524 3.166408 7.104312 3.778835 35 H 2.119283 4.263773 4.332874 9.803784 5.702935 36 H 3.492116 1.080562 2.215685 6.607515 2.940389 37 H 4.829220 2.742005 2.729825 4.583341 2.163138 38 H 6.866914 5.070018 4.648529 2.674751 3.408171 39 H 6.187048 5.883377 4.634019 2.675892 3.408471 40 H 3.783200 4.034597 2.687246 4.593216 2.152228 41 H 4.889328 7.133892 6.273797 9.762184 6.903705 42 H 7.643480 10.059037 9.631592 13.931789 10.620129 43 H 6.520707 8.784628 8.671308 13.631087 9.876852 44 H 3.383725 5.143327 5.012081 9.889185 6.133638 45 H 2.554147 3.924895 3.538967 8.136066 4.485791 46 H 2.767144 4.797976 4.189082 8.574515 5.085192 47 H 2.690779 4.482561 4.395141 9.433943 5.581217 48 H 3.436310 5.707170 5.403770 10.242327 6.526815 21 22 23 24 25 21 C 0.000000 22 C 1.385203 0.000000 23 C 2.411816 1.402741 0.000000 24 C 2.790073 2.427806 1.401745 0.000000 25 C 2.415414 2.790016 2.411793 1.386223 0.000000 26 C 8.038716 9.080454 9.035662 7.927224 6.716368 27 C 8.702543 9.610730 9.366149 8.144271 7.059315 28 C 10.085838 10.994174 10.725082 9.481174 8.420627 29 C 10.849310 11.857322 11.714446 10.524966 9.383026 30 C 10.333163 11.441171 11.461185 10.366239 9.135293 31 C 8.979332 10.111183 10.192693 9.150217 7.887609 32 H 7.922822 8.373482 8.107636 7.346568 6.837455 33 H 9.103561 10.068846 10.130470 9.229320 8.171949 34 H 5.108971 6.003741 5.850933 4.734177 3.541318 35 H 6.804337 8.074434 8.403727 7.546529 6.171363 36 H 2.932345 4.252800 5.275535 5.288167 4.291231 37 H 1.085076 2.133078 3.389864 3.874911 3.403885 38 H 2.147336 1.084662 2.159171 3.410175 3.874649 39 H 3.874843 3.410468 2.158384 1.084778 2.148391 40 H 3.397309 3.874184 3.395171 2.143039 1.084191 41 H 8.253290 9.046859 8.671143 7.397521 6.413864 42 H 11.926514 12.923487 12.751658 11.541534 10.421494 43 H 11.064679 12.224887 12.327786 11.278519 10.014884 44 H 7.098104 8.256958 8.570621 7.793870 6.557329 45 H 5.426003 6.527680 6.827925 6.109298 4.918565 46 H 6.442097 7.429287 7.308234 6.150784 4.920436 47 H 6.779019 7.935143 8.090051 7.124714 5.812745 48 H 7.832579 8.935469 8.935622 7.822567 6.540387 26 27 28 29 30 26 C 0.000000 27 C 1.395911 0.000000 28 C 2.410304 1.386701 0.000000 29 C 2.829280 2.430473 1.386428 0.000000 30 C 2.445868 2.787276 2.383030 1.391386 0.000000 31 C 1.396728 2.380961 2.724299 2.396730 1.385629 32 H 5.638284 5.629421 6.454808 7.218823 7.226491 33 H 3.163241 3.683948 4.097670 4.094858 3.621592 34 H 3.196218 3.611383 4.996521 5.879397 5.636228 35 H 2.765113 4.043005 5.001112 5.058358 4.105298 36 H 7.302316 8.314190 9.602143 10.032831 9.218692 37 H 8.341804 9.146915 10.517384 11.167282 10.526685 38 H 10.058674 10.634542 12.020283 12.854098 12.391845 39 H 8.150255 8.182485 9.464984 10.601095 10.584243 40 H 5.897469 6.123896 7.462349 8.473569 8.317776 41 H 2.147496 1.082750 2.148322 3.405875 3.869937 42 H 3.913246 3.406977 2.148860 1.084163 2.164793 43 H 3.413056 3.871190 3.380956 2.164689 1.084449 44 H 2.742014 3.991975 4.931936 4.989359 4.054722 45 H 3.462761 4.491334 5.717432 6.141308 5.436165 46 H 3.324127 3.653950 4.733633 5.438517 5.221745 47 H 4.007964 4.727079 5.638554 5.959000 5.404780 48 H 2.666615 3.192122 3.927456 4.234303 3.845798 31 32 33 34 35 31 C 0.000000 32 H 6.485878 0.000000 33 H 3.118424 4.162490 0.000000 34 H 4.435592 5.020109 4.971538 0.000000 35 H 2.833864 7.123858 4.783823 3.479599 0.000000 36 H 7.858931 8.741188 8.550641 5.223977 5.207010 37 H 9.149361 8.377514 9.278934 5.637160 6.817710 38 H 11.045739 9.127334 10.908428 7.027141 8.943017 39 H 9.445602 7.402192 9.505412 5.022514 8.084623 40 H 7.129639 6.475873 7.585959 2.757325 5.630156 41 H 3.369531 5.288571 4.240782 3.171405 4.523045 42 H 3.390734 8.002089 4.862021 6.933425 6.065335 43 H 2.136356 8.015602 4.126203 6.557514 4.577489 44 H 2.809099 5.155181 2.682100 3.643058 2.561364 45 H 4.107630 4.597734 3.789301 2.556657 3.021121 46 H 4.247832 7.419807 6.259209 2.651604 3.062893 47 H 4.427762 8.597276 6.840040 3.881777 2.513498 48 H 3.064319 7.889436 5.745005 3.746691 2.475770 36 37 38 39 40 36 H 0.000000 37 H 2.312868 0.000000 38 H 4.712844 2.457189 0.000000 39 H 6.302138 4.959649 4.305822 0.000000 40 H 4.763129 4.300683 4.958828 2.472909 0.000000 41 H 8.210928 8.808436 10.092383 7.334077 5.433700 42 H 11.095616 12.250391 13.925607 11.576175 9.491744 43 H 9.731316 11.175112 13.144398 11.548655 9.238902 44 H 6.034502 7.109538 9.064472 8.308925 6.115129 45 H 4.830497 5.527221 7.346031 6.681092 4.607104 46 H 5.808965 6.878076 8.454569 6.377225 4.041244 47 H 5.372687 6.965347 8.864410 7.543117 5.155851 48 H 6.703279 8.112590 9.924791 8.087699 5.702730 41 42 43 44 45 41 H 0.000000 42 H 4.291289 0.000000 43 H 4.953930 2.522943 0.000000 44 H 4.477062 5.989584 4.533650 0.000000 45 H 4.567108 7.200579 6.087150 1.772236 0.000000 46 H 3.494830 6.393029 6.056472 4.767275 4.408127 47 H 4.896583 6.872472 5.984039 4.909722 4.823197 48 H 3.556776 5.130748 4.542092 4.415796 4.737552 46 47 48 46 H 0.000000 47 H 1.775401 0.000000 48 H 1.774650 1.771091 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2295882 0.0722157 0.0655256 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2351172757 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-53453.chk" B after Tr= -0.000011 -0.000006 0.000009 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40649283. Iteration 1 A*A^-1 deviation from unit magnitude is 2.89D-15 for 1479. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 2996 933. Iteration 1 A^-1*A deviation from unit magnitude is 3.00D-15 for 1017. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 3136 1504. Error on total polarization charges = 0.00935 SCF Done: E(RAPF) = -1794.20712089 A.U. after 3 cycles NFock= 3 Conv=0.47D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000033 0.000000258 -0.000000072 2 9 0.000000367 0.000000753 0.000000488 3 9 0.000000037 0.000000686 0.000000038 4 8 -0.000000014 -0.000000003 0.000000018 5 7 0.000000185 0.000000070 0.000000375 6 7 0.000000488 -0.000000392 0.000000387 7 7 0.000000535 -0.000000223 0.000000746 8 7 -0.000000205 0.000000040 -0.000000301 9 7 -0.000000464 -0.000001651 -0.000000880 10 6 0.000000517 -0.000000310 0.000000500 11 6 0.000000619 0.000000015 0.000000641 12 6 0.000000160 -0.000000014 0.000000342 13 6 0.000000028 0.000000394 0.000000001 14 6 -0.000000043 0.000000496 0.000000059 15 6 -0.000000210 0.000000593 -0.000000217 16 6 -0.000000065 0.000000165 -0.000000146 17 6 -0.000000177 -0.000000090 -0.000000133 18 6 -0.000000177 -0.000000324 -0.000000128 19 6 -0.000000378 -0.000001411 -0.000000745 20 6 -0.000000187 -0.000000561 -0.000000315 21 6 -0.000000175 -0.000000756 -0.000000337 22 6 -0.000000170 -0.000001065 -0.000000524 23 6 -0.000000387 -0.000001099 -0.000000633 24 6 -0.000000367 -0.000000926 -0.000000588 25 6 -0.000000237 -0.000000671 -0.000000483 26 6 0.000000053 0.000000544 0.000000134 27 6 -0.000000072 0.000000552 0.000000170 28 6 0.000000045 0.000000661 0.000000339 29 6 0.000000149 0.000000996 0.000000251 30 6 0.000000171 0.000001011 0.000000460 31 6 0.000000194 0.000000696 0.000000602 32 1 0.000000465 -0.000000625 0.000000504 33 1 0.000000520 0.000000273 0.000000722 34 1 -0.000000063 -0.000000053 -0.000000095 35 1 0.000000029 0.000000592 0.000000125 36 1 -0.000000093 -0.000000200 -0.000000145 37 1 -0.000000126 -0.000000679 -0.000000285 38 1 -0.000000215 -0.000001199 -0.000000518 39 1 -0.000000444 -0.000000978 -0.000000711 40 1 -0.000000341 -0.000000462 -0.000000514 41 1 -0.000000066 0.000000341 -0.000000061 42 1 0.000000157 0.000001147 0.000000376 43 1 0.000000267 0.000001197 0.000000566 44 1 0.000000354 0.000000327 0.000000447 45 1 0.000000243 -0.000000047 0.000000310 46 1 -0.000000366 0.000000449 -0.000000353 47 1 -0.000000342 0.000000696 -0.000000287 48 1 -0.000000234 0.000000789 -0.000000131 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001651 RMS 0.000000498 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 0.000000049 Search for a local minimum. Step number 186 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 186 DE= 9.55D-12 DEPred=-6.88D-12 R=-1.39D+00 Trust test=-1.39D+00 RLast= 5.32D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 0 -1 -1 -1 0 -1 0 0 0 -1 -1 0 -1 -1 0 ITU= 0 -1 0 0 -1 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 0 ITU= 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 -1 ITU= -1 0 -1 0 0 -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 ITU= 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 Eigenvalues --- 0.00222 0.00286 0.00302 0.00402 0.00504 Eigenvalues --- 0.00813 0.00948 0.01268 0.01473 0.01637 Eigenvalues --- 0.01795 0.01929 0.02049 0.02068 0.02079 Eigenvalues --- 0.02129 0.02143 0.02154 0.02175 0.02186 Eigenvalues --- 0.02195 0.02202 0.02213 0.02229 0.02234 Eigenvalues --- 0.02255 0.02268 0.02290 0.02305 0.02413 Eigenvalues --- 0.02476 0.02502 0.03123 0.04586 0.04694 Eigenvalues --- 0.04884 0.05088 0.05497 0.05563 0.05582 Eigenvalues --- 0.05801 0.06104 0.06284 0.06627 0.07318 Eigenvalues --- 0.07400 0.08459 0.08638 0.09900 0.12600 Eigenvalues --- 0.15078 0.15507 0.15784 0.15944 0.15959 Eigenvalues --- 0.15994 0.16001 0.16002 0.16011 0.16021 Eigenvalues --- 0.16026 0.16121 0.16191 0.16967 0.18637 Eigenvalues --- 0.19119 0.19349 0.20690 0.21998 0.22062 Eigenvalues --- 0.22355 0.22818 0.23015 0.23409 0.23760 Eigenvalues --- 0.23982 0.24477 0.24678 0.24852 0.24981 Eigenvalues --- 0.25087 0.25173 0.25808 0.26404 0.26583 Eigenvalues --- 0.27226 0.28521 0.29405 0.30088 0.31096 Eigenvalues --- 0.32188 0.33623 0.34445 0.34502 0.34532 Eigenvalues --- 0.34671 0.34741 0.34816 0.34997 0.35354 Eigenvalues --- 0.35415 0.35439 0.35466 0.35496 0.35577 Eigenvalues --- 0.35686 0.35982 0.36126 0.36543 0.37110 Eigenvalues --- 0.39627 0.40892 0.41299 0.42137 0.42340 Eigenvalues --- 0.42872 0.44216 0.45320 0.45568 0.46570 Eigenvalues --- 0.46785 0.46879 0.47225 0.47366 0.47549 Eigenvalues --- 0.47935 0.48504 0.49181 0.51298 0.51475 Eigenvalues --- 0.52637 0.53756 0.54057 0.56218 0.59269 Eigenvalues --- 0.65091 0.67583 1.26679 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 186 185 184 183 182 181 180 179 178 177 RFO step: Lambda=-3.01490584D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.21648123D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001775 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28399 -0.00000 0.00000 0.00000 0.00000 3.28399 R2 3.24078 0.00000 0.00000 0.00000 0.00000 3.24078 R3 2.56040 -0.00000 0.00000 -0.00000 -0.00000 2.56039 R4 2.54003 0.00000 0.00000 0.00000 0.00000 2.54003 R5 2.65202 0.00000 0.00000 0.00000 0.00000 2.65202 R6 1.84701 0.00000 0.00000 0.00000 0.00000 1.84701 R7 2.55187 0.00000 0.00000 0.00000 0.00000 2.55187 R8 2.54375 -0.00000 0.00000 -0.00000 -0.00000 2.54375 R9 2.73198 0.00000 0.00000 0.00000 0.00000 2.73198 R10 2.49770 0.00000 0.00000 -0.00000 -0.00000 2.49770 R11 2.56659 -0.00000 0.00000 -0.00000 -0.00000 2.56659 R12 2.49785 -0.00000 0.00000 0.00000 0.00000 2.49785 R13 2.46561 -0.00000 0.00000 -0.00000 -0.00000 2.46561 R14 2.60519 0.00000 0.00000 0.00000 0.00000 2.60519 R15 2.19787 -0.00000 0.00000 -0.00000 -0.00000 2.19787 R16 2.04441 -0.00000 0.00000 -0.00000 -0.00000 2.04441 R17 2.04293 0.00000 0.00000 0.00000 0.00000 2.04293 R18 2.93706 -0.00000 0.00000 -0.00000 -0.00000 2.93706 R19 2.06209 0.00000 0.00000 0.00000 0.00000 2.06209 R20 2.06233 0.00000 0.00000 0.00000 0.00000 2.06233 R21 2.95973 -0.00000 0.00000 -0.00000 -0.00000 2.95973 R22 2.88182 -0.00000 0.00000 -0.00000 -0.00000 2.88182 R23 2.89967 -0.00000 0.00000 -0.00000 -0.00000 2.89967 R24 2.84265 -0.00000 0.00000 -0.00000 -0.00000 2.84265 R25 2.06638 0.00000 0.00000 0.00000 0.00000 2.06638 R26 2.06435 -0.00000 0.00000 -0.00000 -0.00000 2.06435 R27 2.06555 0.00000 0.00000 0.00000 0.00000 2.06555 R28 2.06492 -0.00000 0.00000 -0.00000 -0.00000 2.06492 R29 2.59246 0.00000 0.00000 -0.00000 -0.00000 2.59246 R30 2.04197 0.00000 0.00000 0.00000 0.00000 2.04197 R31 2.77702 0.00000 0.00000 0.00000 0.00000 2.77702 R32 2.70086 -0.00000 0.00000 0.00000 0.00000 2.70086 R33 2.65142 0.00000 0.00000 -0.00000 -0.00000 2.65142 R34 2.65026 0.00000 0.00000 0.00000 0.00000 2.65026 R35 2.61765 -0.00000 0.00000 0.00000 0.00000 2.61765 R36 2.05050 0.00000 0.00000 0.00000 0.00000 2.05050 R37 2.65080 -0.00000 0.00000 -0.00000 -0.00000 2.65080 R38 2.04971 -0.00000 0.00000 -0.00000 -0.00000 2.04971 R39 2.64891 -0.00000 0.00000 0.00000 0.00000 2.64891 R40 2.61958 -0.00000 0.00000 -0.00000 -0.00000 2.61958 R41 2.04993 -0.00000 0.00000 -0.00000 -0.00000 2.04993 R42 2.04882 0.00000 0.00000 0.00000 0.00000 2.04882 R43 2.63789 -0.00000 0.00000 -0.00000 -0.00000 2.63789 R44 2.63943 -0.00000 0.00000 -0.00000 -0.00000 2.63943 R45 2.62049 -0.00000 0.00000 -0.00000 -0.00000 2.62049 R46 2.04610 -0.00000 0.00000 -0.00000 -0.00000 2.04610 R47 2.61997 0.00000 0.00000 0.00000 0.00000 2.61997 R48 2.62934 0.00000 0.00000 0.00000 0.00000 2.62934 R49 2.04877 0.00000 0.00000 0.00000 0.00000 2.04877 R50 2.61846 0.00000 0.00000 0.00000 0.00000 2.61846 R51 2.04931 0.00000 0.00000 0.00000 0.00000 2.04931 A1 1.56409 0.00000 0.00000 0.00000 0.00000 1.56409 A2 1.85758 0.00000 0.00000 0.00000 0.00000 1.85758 A3 1.91338 -0.00000 0.00000 -0.00000 -0.00000 1.91338 A4 2.11061 0.00000 0.00000 0.00000 0.00000 2.11061 A5 2.25878 0.00000 0.00000 0.00000 0.00000 2.25878 A6 1.78733 0.00000 0.00000 0.00000 0.00000 1.78734 A7 1.78476 0.00000 0.00000 -0.00000 -0.00000 1.78476 A8 1.96107 0.00000 0.00000 0.00000 0.00000 1.96107 A9 2.01072 -0.00000 0.00000 -0.00000 -0.00000 2.01072 A10 2.12132 0.00000 0.00000 0.00000 0.00000 2.12132 A11 2.15113 0.00000 0.00000 -0.00000 -0.00000 2.15113 A12 1.92858 0.00000 0.00000 0.00000 0.00000 1.92858 A13 2.14607 -0.00000 0.00000 -0.00000 -0.00000 2.14607 A14 2.20848 -0.00000 0.00000 -0.00000 -0.00000 2.20848 A15 1.96939 0.00000 0.00000 0.00000 0.00000 1.96939 A16 1.89858 -0.00000 0.00000 -0.00000 -0.00000 1.89858 A17 1.85784 -0.00000 0.00000 0.00000 0.00000 1.85784 A18 1.92835 -0.00000 0.00000 -0.00000 -0.00000 1.92835 A19 1.91199 -0.00000 0.00000 0.00000 0.00000 1.91199 A20 1.89515 0.00000 0.00000 0.00000 0.00000 1.89515 A21 1.91794 0.00000 0.00000 0.00000 0.00000 1.91794 A22 1.92584 0.00000 0.00000 -0.00000 -0.00000 1.92584 A23 1.87165 0.00000 0.00000 0.00000 0.00000 1.87165 A24 1.90699 -0.00000 0.00000 -0.00000 -0.00000 1.90699 A25 1.91502 -0.00000 0.00000 -0.00000 -0.00000 1.91502 A26 1.92623 -0.00000 0.00000 -0.00000 -0.00000 1.92623 A27 1.94689 0.00000 0.00000 0.00000 0.00000 1.94689 A28 1.92833 -0.00000 0.00000 -0.00000 -0.00000 1.92833 A29 1.88421 -0.00000 0.00000 0.00000 0.00000 1.88421 A30 1.91082 0.00000 0.00000 0.00000 0.00000 1.91082 A31 1.90224 -0.00000 0.00000 -0.00000 -0.00000 1.90224 A32 1.89015 0.00000 0.00000 0.00000 0.00000 1.89015 A33 1.92431 0.00000 0.00000 0.00000 0.00000 1.92431 A34 1.92629 -0.00000 0.00000 -0.00000 -0.00000 1.92629 A35 1.93096 -0.00000 0.00000 -0.00000 -0.00000 1.93095 A36 1.89643 -0.00000 0.00000 0.00000 0.00000 1.89643 A37 1.89567 -0.00000 0.00000 0.00000 0.00000 1.89567 A38 1.88930 0.00000 0.00000 0.00000 0.00000 1.88930 A39 1.98177 -0.00000 0.00000 -0.00000 -0.00000 1.98177 A40 2.14274 -0.00000 0.00000 0.00000 0.00000 2.14274 A41 2.15838 0.00000 0.00000 0.00000 0.00000 2.15838 A42 1.92822 -0.00000 0.00000 -0.00000 -0.00000 1.92822 A43 2.10590 0.00000 0.00000 0.00000 0.00000 2.10590 A44 2.24879 -0.00000 0.00000 -0.00000 -0.00000 2.24879 A45 1.98955 -0.00000 0.00000 0.00000 0.00000 1.98955 A46 2.08860 0.00000 0.00000 0.00000 0.00000 2.08860 A47 2.20493 0.00000 0.00000 -0.00000 -0.00000 2.20493 A48 2.11548 0.00000 0.00000 -0.00000 -0.00000 2.11548 A49 2.09345 0.00000 0.00000 -0.00000 -0.00000 2.09345 A50 2.07426 -0.00000 0.00000 0.00000 0.00000 2.07426 A51 2.10897 -0.00000 0.00000 -0.00000 -0.00000 2.10897 A52 2.09847 -0.00000 0.00000 -0.00000 -0.00000 2.09847 A53 2.07560 0.00000 0.00000 0.00000 0.00000 2.07560 A54 2.09063 0.00000 0.00000 -0.00000 -0.00000 2.09063 A55 2.09951 -0.00000 0.00000 0.00000 0.00000 2.09951 A56 2.09301 -0.00000 0.00000 -0.00000 -0.00000 2.09301 A57 2.09417 -0.00000 0.00000 -0.00000 -0.00000 2.09417 A58 2.09597 -0.00000 0.00000 -0.00000 -0.00000 2.09597 A59 2.09304 0.00000 0.00000 0.00000 0.00000 2.09304 A60 2.09057 0.00000 0.00000 -0.00000 -0.00000 2.09057 A61 2.09303 -0.00000 0.00000 -0.00000 -0.00000 2.09303 A62 2.09958 -0.00000 0.00000 0.00000 0.00000 2.09958 A63 2.10886 -0.00000 0.00000 -0.00000 -0.00000 2.10886 A64 2.08274 -0.00000 0.00000 -0.00000 -0.00000 2.08274 A65 2.09156 0.00000 0.00000 0.00000 0.00000 2.09156 A66 2.09976 0.00000 0.00000 0.00000 0.00000 2.09976 A67 2.14152 -0.00000 0.00000 -0.00000 -0.00000 2.14152 A68 2.04182 0.00000 0.00000 0.00000 0.00000 2.04182 A69 2.09510 -0.00000 0.00000 -0.00000 -0.00000 2.09510 A70 2.08655 0.00000 0.00000 0.00000 0.00000 2.08655 A71 2.10154 -0.00000 0.00000 -0.00000 -0.00000 2.10154 A72 2.07013 0.00000 0.00000 0.00000 0.00000 2.07013 A73 2.07623 -0.00000 0.00000 -0.00000 -0.00000 2.07623 A74 2.13682 -0.00000 0.00000 0.00000 0.00000 2.13682 A75 2.06226 -0.00000 0.00000 -0.00000 -0.00000 2.06226 A76 2.10090 0.00000 0.00000 0.00000 0.00000 2.10090 A77 2.12003 0.00000 0.00000 0.00000 0.00000 2.12003 A78 2.08259 -0.00000 0.00000 -0.00000 -0.00000 2.08259 A79 2.11945 0.00000 0.00000 0.00000 0.00000 2.11945 A80 2.08114 0.00000 0.00000 -0.00000 -0.00000 2.08114 A81 2.08334 -0.00000 0.00000 -0.00000 -0.00000 2.08334 A82 2.05206 0.00000 0.00000 0.00000 0.00000 2.05206 A83 2.14778 0.00000 0.00000 0.00000 0.00000 2.14778 A84 3.14103 -0.00000 0.00000 0.00000 0.00000 3.14103 A85 3.14245 0.00000 0.00000 0.00000 0.00000 3.14245 D1 0.00082 0.00000 0.00000 -0.00000 -0.00000 0.00082 D2 3.11686 0.00000 0.00000 0.00000 0.00000 3.11687 D3 0.00676 -0.00000 0.00000 -0.00000 -0.00000 0.00676 D4 -3.11186 -0.00000 0.00000 0.00000 0.00000 -3.11186 D5 1.27052 -0.00000 0.00000 0.00000 0.00000 1.27053 D6 -0.83348 0.00000 0.00000 0.00000 0.00000 -0.83348 D7 -2.93207 -0.00000 0.00000 0.00000 0.00000 -2.93207 D8 0.00186 0.00000 0.00000 0.00000 0.00000 0.00187 D9 3.11518 0.00000 0.00000 0.00000 0.00000 3.11518 D10 -0.00285 -0.00000 0.00000 -0.00000 -0.00000 -0.00285 D11 -3.13384 -0.00000 0.00000 -0.00000 -0.00000 -3.13384 D12 -3.11304 -0.00000 0.00000 -0.00000 -0.00000 -3.11304 D13 0.03915 -0.00000 0.00000 -0.00000 -0.00000 0.03915 D14 -1.56341 -0.00000 0.00000 0.00000 0.00000 -1.56341 D15 2.57340 -0.00000 0.00000 0.00000 0.00000 2.57340 D16 0.53431 0.00000 0.00000 0.00000 0.00000 0.53431 D17 1.54370 -0.00000 0.00000 0.00000 0.00000 1.54370 D18 -0.60267 -0.00000 0.00000 0.00000 0.00000 -0.60267 D19 -2.64176 0.00000 0.00000 0.00000 0.00000 -2.64176 D20 -0.00034 -0.00000 0.00000 -0.00000 -0.00000 -0.00034 D21 3.13368 -0.00000 0.00000 -0.00000 -0.00000 3.13367 D22 -0.00129 0.00000 0.00000 0.00000 0.00000 -0.00129 D23 -3.13516 0.00000 0.00000 0.00000 0.00000 -3.13516 D24 0.00243 0.00000 0.00000 0.00000 0.00000 0.00243 D25 3.13295 -0.00000 0.00000 -0.00000 -0.00000 3.13295 D26 -0.00822 -0.00000 0.00000 0.00000 0.00000 -0.00822 D27 -3.12400 -0.00000 0.00000 -0.00000 -0.00000 -3.12400 D28 0.01375 -0.00000 0.00000 -0.00000 -0.00000 0.01375 D29 3.14111 -0.00000 0.00000 -0.00000 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0.00000 3.14057 D85 0.00632 -0.00000 0.00000 0.00000 0.00000 0.00632 D86 3.13841 -0.00000 0.00000 -0.00000 -0.00000 3.13841 D87 -3.11651 -0.00000 0.00000 0.00000 0.00000 -3.11651 D88 0.01558 0.00000 0.00000 0.00000 0.00000 0.01558 D89 3.13927 0.00000 0.00000 0.00000 0.00000 3.13927 D90 0.00104 0.00000 0.00000 0.00000 0.00000 0.00104 D91 0.00714 0.00000 0.00000 0.00000 0.00000 0.00714 D92 -3.13109 0.00000 0.00000 0.00000 0.00000 -3.13109 D93 3.14085 0.00000 0.00000 -0.00000 -0.00000 3.14085 D94 0.00279 0.00000 0.00000 0.00000 0.00000 0.00279 D95 -0.00411 0.00000 0.00000 -0.00000 -0.00000 -0.00411 D96 3.14101 0.00000 0.00000 -0.00000 -0.00000 3.14101 D97 -0.00013 -0.00000 0.00000 -0.00000 -0.00000 -0.00013 D98 -3.13335 0.00000 0.00000 -0.00000 -0.00000 -3.13335 D99 3.13792 -0.00000 0.00000 -0.00000 -0.00000 3.13792 D100 0.00470 0.00000 0.00000 -0.00000 -0.00000 0.00470 D101 -3.12829 0.00000 0.00000 -0.00000 -0.00000 -3.12829 D102 0.01275 0.00000 0.00000 -0.00000 -0.00000 0.01275 D103 0.00008 -0.00000 0.00000 -0.00000 -0.00000 0.00008 D104 3.14111 -0.00000 0.00000 -0.00000 -0.00000 3.14111 D105 -0.01083 0.00000 0.00000 0.00000 0.00000 -0.01083 D106 3.12856 0.00000 0.00000 0.00000 0.00000 3.12856 D107 -3.13886 0.00000 0.00000 0.00000 0.00000 -3.13885 D108 0.00054 0.00000 0.00000 0.00000 0.00000 0.00054 D109 3.14109 -0.00000 0.00000 0.00000 0.00000 3.14109 D110 -0.00063 0.00000 0.00000 0.00000 0.00000 -0.00063 D111 0.00006 -0.00000 0.00000 -0.00000 -0.00000 0.00006 D112 3.14153 0.00000 0.00000 -0.00000 -0.00000 3.14153 D113 -3.14116 0.00000 0.00000 0.00000 0.00000 -3.14116 D114 0.00016 0.00000 0.00000 0.00000 0.00000 0.00016 D115 0.00055 0.00000 0.00000 0.00000 0.00000 0.00055 D116 -3.14131 -0.00000 0.00000 0.00000 0.00000 -3.14131 D117 0.00006 -0.00000 0.00000 -0.00000 -0.00000 0.00006 D118 -3.14080 -0.00000 0.00000 -0.00000 -0.00000 -3.14080 D119 -3.14126 0.00000 0.00000 -0.00000 -0.00000 -3.14126 D120 0.00106 0.00000 0.00000 -0.00000 -0.00000 0.00106 D121 3.13882 -0.00000 0.00000 -0.00000 -0.00000 3.13882 D122 -0.00061 -0.00000 0.00000 -0.00000 -0.00000 -0.00061 D123 -0.00349 -0.00000 0.00000 -0.00000 -0.00000 -0.00349 D124 3.14026 -0.00000 0.00000 -0.00000 -0.00000 3.14026 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000114 0.000006 NO RMS Displacement 0.000018 0.000004 NO Predicted change in Energy=-6.917832D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965001 7.977810 6.696178 2 9 0 -2.000556 10.814028 2.790446 3 9 0 2.384595 9.355883 -0.047432 4 8 0 1.084289 8.430111 4.473325 5 7 0 1.112228 11.209735 5.093616 6 7 0 2.117103 10.937283 5.953591 7 7 0 2.694589 12.634682 4.573028 8 7 0 -0.488042 7.380427 6.491697 9 7 0 3.764718 4.202453 11.976110 10 6 0 3.038845 11.816510 5.601007 11 6 0 1.474411 12.219252 4.280181 12 6 0 -0.110572 10.438700 5.111382 13 6 0 -0.053997 9.196426 4.179092 14 6 0 -1.351648 8.342113 4.377329 15 6 0 -1.365897 7.116374 3.454368 16 6 0 -1.473548 7.894169 5.808169 17 6 0 -2.183206 7.277926 8.052648 18 6 0 -0.863212 7.031637 7.771602 19 6 0 2.980864 4.684894 11.265096 20 6 0 0.124513 6.436284 8.682369 21 6 0 -0.109828 6.366589 10.063976 22 6 0 0.820473 5.791125 10.913782 23 6 0 2.016710 5.277014 10.391874 24 6 0 2.266414 5.348558 9.014406 25 6 0 1.326433 5.923407 8.173217 26 6 0 0.067775 9.647529 2.727445 27 6 0 1.184459 9.289986 1.969984 28 6 0 1.297014 9.716452 0.655299 29 6 0 0.330566 10.498860 0.042113 30 6 0 -0.788112 10.862852 0.785096 31 6 0 -0.898400 10.436316 2.098821 32 1 0 3.991804 11.872404 6.110082 33 1 0 0.826372 12.616678 3.511540 34 1 0 0.907649 7.989448 5.327674 35 1 0 -2.211409 8.975223 4.141363 36 1 0 -2.733399 7.070031 8.959115 37 1 0 -1.019809 6.781005 10.485383 38 1 0 0.631590 5.744558 11.980856 39 1 0 3.191741 4.951469 8.610880 40 1 0 1.515240 5.972309 7.106713 41 1 0 1.959312 8.679507 2.416376 42 1 0 0.452552 10.813420 -0.988217 43 1 0 -1.576572 11.472905 0.358251 44 1 0 -0.940315 11.089422 4.830615 45 1 0 -0.256502 10.114575 6.143205 46 1 0 -0.483915 6.497373 3.634079 47 1 0 -2.259242 6.513436 3.636406 48 1 0 -1.368434 7.423863 2.405819 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.922299 0.000000 3 F 8.717427 5.423033 0.000000 4 O 4.641380 4.246341 4.794277 0.000000 5 N 5.444019 3.892377 5.611244 2.848131 0.000000 6 N 5.927706 5.193823 6.211654 3.089305 1.350393 7 N 7.630542 5.341982 5.674088 4.503490 2.192111 8 N 2.556170 5.270349 7.410444 2.765482 4.379395 9 N 9.349872 12.701485 13.154016 9.019400 10.173811 10 C 7.209797 5.856602 6.195772 4.069355 2.082660 11 C 6.598125 4.033530 5.268354 3.814065 1.346097 12 C 4.088438 3.016563 5.831956 2.422652 1.445700 13 C 4.036668 2.886879 4.882178 1.403391 2.499969 14 C 2.848277 3.008262 5.879265 2.439416 3.847987 15 C 3.715984 3.810017 5.598589 2.961013 5.058048 16 C 1.737811 4.232017 7.163096 2.934549 4.264951 17 C 1.714949 6.342566 9.528589 4.981527 5.922405 18 C 2.543481 6.357039 8.779958 4.077637 5.341393 19 C 8.189726 11.584495 12.253447 7.984473 9.173468 20 C 3.983259 7.641683 9.478473 4.755268 6.053145 21 C 4.700012 8.732629 10.835064 6.077781 7.046557 22 C 6.074503 9.958732 11.631947 6.965152 7.957436 23 C 6.765346 10.226371 11.213903 6.770573 8.005424 24 C 6.297209 9.317514 9.909063 5.613805 7.145497 25 C 4.981829 7.997578 8.971102 4.475646 6.121690 26 C 5.266549 2.375434 3.626658 2.358709 3.021611 27 C 6.424697 3.624939 2.348326 2.648798 3.667114 28 C 7.594727 4.078909 1.344125 4.034507 4.686438 29 C 7.841749 3.617567 2.352329 4.948076 5.160816 30 C 6.928434 2.343892 3.609727 4.798661 4.721754 31 C 5.608100 1.354903 4.068389 3.687029 3.689119 32 H 7.994279 6.931704 6.843316 4.793954 3.124786 33 H 6.784948 3.429438 5.072191 4.303358 2.136391 34 H 4.107354 4.782618 5.739362 0.977393 3.235257 35 H 2.844260 2.291427 6.230101 3.356930 4.116600 36 H 2.449201 7.253071 10.608339 6.045401 6.846026 37 H 4.424272 8.742951 11.364864 6.579637 7.295915 38 H 6.771314 10.820876 12.680473 7.986248 8.805296 39 H 7.122520 9.757407 9.747651 5.801867 7.474049 40 H 4.925762 7.377888 7.961541 3.627843 5.625443 41 H 6.561855 4.514052 2.590116 2.249200 3.779843 42 H 8.875262 4.505112 2.596590 5.992303 6.130328 43 H 7.369718 2.555279 4.509679 5.768241 5.451842 44 H 4.154733 2.315652 6.152684 3.361341 2.072819 45 H 3.493925 3.843430 6.773109 2.724637 2.043143 46 H 4.209980 4.652465 5.472929 2.626609 5.185005 47 H 3.464779 4.390634 6.573842 3.943765 5.962004 48 H 4.611189 3.469976 4.882250 3.361989 5.264101 6 7 8 9 10 6 N 0.000000 7 N 2.262875 0.000000 8 N 4.441573 6.435653 0.000000 9 N 9.183861 11.271791 7.633103 0.000000 10 C 1.321727 1.358182 5.736819 9.957042 0.000000 11 C 2.203814 1.321808 5.670649 11.346448 2.086681 12 C 2.433195 3.602928 3.376506 10.051525 3.472307 13 C 3.300470 4.419447 2.972270 10.015779 4.295620 14 C 4.609961 5.902244 2.478146 10.052634 5.731077 15 C 5.742539 6.941951 3.172653 10.365049 6.789779 16 C 4.708978 6.432061 1.304747 8.894475 5.982421 17 C 6.024085 8.037131 2.306655 7.760792 7.340239 18 C 5.238465 7.367695 1.378609 6.862937 6.544657 19 C 8.249275 10.395425 6.487260 1.163064 9.107426 20 C 5.628112 7.868425 2.462858 5.393498 6.850909 21 C 6.538023 8.792284 3.732572 4.832375 7.715820 22 C 7.264137 9.515868 4.877799 3.510128 8.333787 23 C 7.193545 9.404986 5.090138 2.592299 8.170812 24 C 6.373753 8.543815 4.252009 3.511433 7.354069 25 C 5.539933 7.737857 2.871017 4.834140 6.654117 26 C 4.033761 4.385135 4.429253 11.351390 4.667879 27 C 4.410502 4.499258 5.185515 11.517955 4.796498 28 C 5.498625 5.081130 6.535058 12.831777 5.648385 29 C 6.191082 5.538911 7.210539 13.923305 6.322364 30 C 5.929515 5.442152 6.691982 13.795940 6.224794 31 C 4.919703 4.885088 5.366956 12.576429 5.447214 32 H 2.100819 2.150900 6.355510 9.658674 1.081856 33 H 3.232641 2.148794 6.166632 12.291542 3.146614 34 H 3.247197 5.033969 1.916719 8.167367 4.388976 35 H 5.086243 6.135699 3.322265 10.948822 6.145620 36 H 6.893198 8.925589 3.350541 7.716915 8.192969 37 H 6.903043 9.111434 4.073280 5.635858 8.104696 38 H 8.093149 10.325003 5.836138 3.492077 9.130495 39 H 6.636716 8.693858 4.891991 3.494868 7.497432 40 H 5.132533 7.224793 2.524714 5.648324 6.224404 41 H 4.199326 4.564558 4.928021 10.709435 4.598701 42 H 7.139661 6.266672 8.283675 14.924781 7.149334 43 H 6.725916 6.112028 7.453351 14.709299 6.993327 44 H 3.260679 3.958119 4.089058 10.982977 4.117751 45 H 2.519287 4.186327 2.765977 9.227469 3.748316 46 H 5.644310 6.975032 2.990950 9.638829 6.676216 47 H 6.640194 7.930155 3.470088 10.544164 7.749321 48 H 6.089316 6.953962 4.179878 11.327719 6.994904 11 12 13 14 15 11 C 0.000000 12 C 2.524565 0.000000 13 C 3.388765 1.554223 0.000000 14 C 4.798776 2.544559 1.566221 0.000000 15 C 5.898194 3.919106 2.563772 1.534438 0.000000 16 C 5.452665 2.969488 2.522874 1.504266 2.481318 17 C 7.212931 4.789296 4.818569 3.915603 4.673144 18 C 6.675766 4.387633 4.271682 3.671104 4.347228 19 C 10.383881 8.973933 8.931727 8.921168 9.263580 20 C 7.392172 5.369037 5.284860 4.934025 5.478671 21 C 8.379485 6.411731 6.530157 6.146769 6.769551 22 C 9.260298 7.492306 7.597158 7.345125 7.885389 23 C 9.265071 7.684526 7.632056 7.544231 7.934373 24 C 8.381324 6.840556 6.600807 6.599562 6.872618 25 C 7.403735 5.641604 5.345211 5.237464 5.562316 26 C 3.317133 2.518117 1.524993 2.537912 2.998430 27 C 3.741882 3.586785 2.534302 3.622929 3.665011 28 C 4.408543 4.728595 3.809564 4.770506 4.656854 29 C 4.714802 5.088782 4.354173 5.125963 5.095359 30 C 4.378864 4.399512 3.851637 4.424459 4.636264 31 C 3.683399 3.113873 2.564737 3.127734 3.616363 32 H 3.131471 4.458968 5.220927 6.634596 7.640524 33 H 1.081069 2.860235 3.594273 4.874963 5.921373 34 H 4.394281 2.661277 1.923746 2.476278 3.072547 35 H 4.912053 2.737923 2.169051 1.093480 2.154570 36 H 8.130963 5.747365 5.877871 4.951786 5.672252 37 H 8.619756 6.563942 6.821756 6.313121 7.047512 38 H 10.096157 8.353170 8.558793 8.276119 8.864132 39 H 8.632777 7.298045 6.942277 7.075436 7.214464 40 H 6.856767 5.154926 4.629082 4.613519 4.790560 41 H 4.029726 3.826517 2.725396 3.862852 3.818092 42 H 5.547664 6.136988 5.438046 6.176697 6.058999 43 H 5.024646 5.080451 4.701002 5.099553 5.348802 44 H 2.722204 1.091211 2.189401 2.814671 4.226144 45 H 3.300997 1.091336 2.177555 2.731169 4.177298 46 H 6.082137 4.225620 2.786890 2.169896 1.092406 47 H 6.849157 4.711692 3.515118 2.171809 1.093040 48 H 5.881391 4.241642 2.830940 2.174930 1.092708 16 17 18 19 20 16 C 0.000000 17 C 2.433321 0.000000 18 C 2.229695 1.371871 0.000000 19 C 7.740754 6.611449 5.699879 0.000000 20 C 3.597256 2.535839 1.469538 4.230436 0.000000 21 C 4.722830 3.029006 2.502969 3.717952 1.403073 22 C 5.979348 4.406672 3.774514 2.452439 2.424829 23 C 6.327855 5.207199 4.270653 1.429236 2.801201 24 C 5.545034 4.944346 3.764555 2.452854 2.425106 25 C 4.161400 3.763885 2.486768 3.718974 1.402459 26 C 3.865335 6.248178 5.757878 10.295889 6.765829 27 C 4.872882 7.237980 6.553767 10.527728 7.370428 28 C 6.127708 8.531068 7.906743 11.862534 8.750321 29 C 6.579259 8.992337 8.555217 12.914396 9.549921 30 C 5.874876 8.222851 7.968382 12.735884 9.099138 31 C 4.533495 6.861065 6.616157 11.495571 7.771082 32 H 6.766652 7.938107 7.054420 8.902610 7.150105 33 H 5.732908 7.627680 7.224646 11.299233 8.088718 34 H 2.431060 4.181523 3.166408 7.104314 3.778836 35 H 2.119283 4.263773 4.332874 9.803785 5.702936 36 H 3.492117 1.080562 2.215685 6.607513 2.940388 37 H 4.829217 2.742011 2.729825 4.583342 2.163138 38 H 6.866913 5.070021 4.648529 2.674750 3.408171 39 H 6.187050 5.883373 4.634019 2.675892 3.408471 40 H 3.783202 4.034592 2.687245 4.593216 2.152228 41 H 4.889330 7.133894 6.273799 9.762189 6.903709 42 H 7.643478 10.059034 9.631591 13.931794 10.620130 43 H 6.520704 8.784622 8.671304 13.631089 9.876850 44 H 3.383725 5.143324 5.012083 9.889195 6.133642 45 H 2.554145 3.924887 3.538966 8.136077 4.485795 46 H 2.767143 4.797979 4.189081 8.574508 5.085189 47 H 2.690780 4.482568 4.395142 9.433938 5.581216 48 H 3.436310 5.707173 5.403769 10.242321 6.526813 21 22 23 24 25 21 C 0.000000 22 C 1.385203 0.000000 23 C 2.411816 1.402741 0.000000 24 C 2.790074 2.427806 1.401745 0.000000 25 C 2.415414 2.790016 2.411793 1.386223 0.000000 26 C 8.038707 9.080448 9.035665 7.927235 6.716379 27 C 8.702536 9.610725 9.366153 8.144284 7.059328 28 C 10.085832 10.994169 10.725086 9.481187 8.420639 29 C 10.849302 11.857317 11.714449 10.524978 9.383037 30 C 10.333154 11.441164 11.461187 10.366248 9.135303 31 C 8.979322 10.111175 10.192693 9.150227 7.887619 32 H 7.922794 8.373459 8.107645 7.346606 6.837491 33 H 9.103544 10.068833 10.130477 9.229346 8.171975 34 H 5.108962 6.003735 5.850935 4.734188 3.541331 35 H 6.804334 8.074432 8.403727 7.546532 6.171366 36 H 2.932349 4.252802 5.275532 5.288161 4.291225 37 H 1.085076 2.133079 3.389864 3.874912 3.403885 38 H 2.147336 1.084662 2.159171 3.410175 3.874649 39 H 3.874844 3.410468 2.158383 1.084778 2.148391 40 H 3.397309 3.874184 3.395172 2.143039 1.084191 41 H 8.253285 9.046856 8.671149 7.397535 6.413879 42 H 11.926506 12.923482 12.751661 11.541545 10.421505 43 H 11.064669 12.224879 12.327787 11.278527 10.014892 44 H 7.098094 8.256952 8.570630 7.793891 6.557351 45 H 5.425989 6.527672 6.827934 6.109322 4.918590 46 H 6.442098 7.429286 7.308228 6.150772 4.920424 47 H 6.779026 7.935148 8.090046 7.124702 5.812732 48 H 7.832579 8.935468 8.935617 7.822559 6.540380 26 27 28 29 30 26 C 0.000000 27 C 1.395910 0.000000 28 C 2.410304 1.386701 0.000000 29 C 2.829280 2.430473 1.386428 0.000000 30 C 2.445868 2.787276 2.383030 1.391386 0.000000 31 C 1.396727 2.380960 2.724299 2.396730 1.385629 32 H 5.638289 5.629429 6.454818 7.218832 7.226498 33 H 3.163245 3.683951 4.097673 4.094862 3.621596 34 H 3.196219 3.611385 4.996522 5.879398 5.636228 35 H 2.765112 4.043004 5.001110 5.058355 4.105295 36 H 7.302314 8.314190 9.602142 10.032829 9.218688 37 H 8.341787 9.146901 10.517370 11.167266 10.526667 38 H 10.058663 10.634532 12.020273 12.854088 12.391833 39 H 8.150273 8.182506 9.465005 10.601115 10.584260 40 H 5.897490 6.123919 7.462371 8.473588 8.317793 41 H 2.147496 1.082750 2.148322 3.405875 3.869937 42 H 3.913246 3.406977 2.148860 1.084163 2.164794 43 H 3.413056 3.871190 3.380956 2.164690 1.084449 44 H 2.742011 3.991972 4.931932 4.989354 4.054716 45 H 3.462761 4.491335 5.717433 6.141307 5.436162 46 H 3.324129 3.653953 4.733636 5.438520 5.221747 47 H 4.007963 4.727079 5.638553 5.958998 5.404777 48 H 2.666614 3.192120 3.927454 4.234301 3.845797 31 32 33 34 35 31 C 0.000000 32 H 6.485881 0.000000 33 H 3.118428 4.162490 0.000000 34 H 4.435591 5.020112 4.971540 0.000000 35 H 2.833861 7.123859 4.783825 3.479599 0.000000 36 H 7.858927 8.741173 8.550633 5.223976 5.207011 37 H 9.149342 8.377461 9.278898 5.637144 6.817704 38 H 11.045727 9.127294 10.908404 7.027131 8.943014 39 H 9.445619 7.402258 9.505454 5.022533 8.084628 40 H 7.129657 6.475937 7.586003 2.757353 5.630161 41 H 3.369530 5.288580 4.240784 3.171408 4.523046 42 H 3.390734 8.002100 4.862025 6.933427 6.065331 43 H 2.136356 8.015608 4.126207 6.557514 4.577485 44 H 2.809093 5.155181 2.682098 3.643059 2.561365 45 H 4.107627 4.597734 3.789300 2.556660 3.021119 46 H 4.247833 7.419812 6.259214 2.651603 3.062893 47 H 4.427759 8.597278 6.840042 3.881777 2.513497 48 H 3.064319 7.889438 5.745008 3.746689 2.475770 36 37 38 39 40 36 H 0.000000 37 H 2.312881 0.000000 38 H 4.712849 2.457190 0.000000 39 H 6.302131 4.959649 4.305822 0.000000 40 H 4.763120 4.300683 4.958828 2.472910 0.000000 41 H 8.210930 8.808424 10.092375 7.334100 5.433726 42 H 11.095614 12.250376 13.925597 11.576195 9.491762 43 H 9.731310 11.175093 13.144386 11.548671 9.238918 44 H 6.034498 7.109513 9.064458 8.308956 6.115163 45 H 4.830488 5.527190 7.346014 6.681128 4.607145 46 H 5.808969 6.878080 8.454571 6.377210 4.041225 47 H 5.372694 6.965362 8.864419 7.543099 5.155828 48 H 6.703284 8.112593 9.924792 8.087689 5.702718 41 42 43 44 45 41 H 0.000000 42 H 4.291289 0.000000 43 H 4.953930 2.522943 0.000000 44 H 4.477061 5.989579 4.533643 0.000000 45 H 4.567112 7.200578 6.087145 1.772236 0.000000 46 H 3.494834 6.393031 6.056473 4.767275 4.408127 47 H 4.896584 6.872469 5.984035 4.909721 4.823196 48 H 3.556775 5.130747 4.542091 4.415795 4.737550 46 47 48 46 H 0.000000 47 H 1.775401 0.000000 48 H 1.774650 1.771091 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2295883 0.0722156 0.0655257 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2349715092 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-53453.chk" B after Tr= 0.000010 0.000006 -0.000009 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40649283. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 192. Iteration 1 A*A^-1 deviation from orthogonality is 3.89D-15 for 2849 2420. Iteration 1 A^-1*A deviation from unit magnitude is 3.00D-15 for 1507. Iteration 1 A^-1*A deviation from orthogonality is 2.45D-15 for 2818 2697. Error on total polarization charges = 0.00935 SCF Done: E(RAPF) = -1794.20712089 A.U. after 3 cycles NFock= 3 Conv=0.99D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000121 0.000000240 0.000000049 2 9 0.000000181 0.000000856 0.000000428 3 9 -0.000000082 0.000000700 0.000000149 4 8 -0.000000063 0.000000146 -0.000000097 5 7 0.000000531 -0.000000130 0.000000540 6 7 0.000000242 -0.000000294 0.000000410 7 7 0.000000584 -0.000000127 0.000000592 8 7 0.000000002 -0.000000223 0.000000028 9 7 -0.000000399 -0.000001671 -0.000000826 10 6 0.000000420 -0.000000521 0.000000535 11 6 0.000000362 0.000000072 0.000000605 12 6 0.000000369 0.000000259 0.000000338 13 6 0.000000129 0.000000201 0.000000277 14 6 -0.000000055 0.000000344 -0.000000052 15 6 -0.000000297 0.000000610 -0.000000207 16 6 -0.000000212 0.000000246 0.000000033 17 6 0.000000027 -0.000000126 -0.000000214 18 6 -0.000000109 -0.000000181 -0.000000332 19 6 -0.000000400 -0.000001421 -0.000000762 20 6 -0.000000251 -0.000000511 -0.000000478 21 6 -0.000000192 -0.000000770 -0.000000446 22 6 -0.000000364 -0.000001004 -0.000000456 23 6 -0.000000265 -0.000001146 -0.000000617 24 6 -0.000000347 -0.000000889 -0.000000699 25 6 -0.000000392 -0.000000560 -0.000000482 26 6 0.000000153 0.000000489 0.000000254 27 6 0.000000106 0.000000454 0.000000061 28 6 0.000000023 0.000000794 0.000000042 29 6 0.000000140 0.000000934 0.000000451 30 6 0.000000246 0.000000980 0.000000444 31 6 0.000000097 0.000000888 0.000000179 32 1 0.000000524 -0.000000649 0.000000508 33 1 0.000000541 0.000000292 0.000000727 34 1 -0.000000107 -0.000000057 -0.000000122 35 1 0.000000031 0.000000613 0.000000168 36 1 -0.000000152 -0.000000179 -0.000000220 37 1 -0.000000109 -0.000000751 -0.000000269 38 1 -0.000000236 -0.000001231 -0.000000491 39 1 -0.000000396 -0.000000950 -0.000000713 40 1 -0.000000289 -0.000000458 -0.000000444 41 1 -0.000000052 0.000000288 0.000000032 42 1 0.000000154 0.000001131 0.000000440 43 1 0.000000308 0.000001174 0.000000585 44 1 0.000000348 0.000000257 0.000000557 45 1 0.000000245 -0.000000035 0.000000292 46 1 -0.000000302 0.000000440 -0.000000325 47 1 -0.000000327 0.000000689 -0.000000296 48 1 -0.000000240 0.000000786 -0.000000176 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001671 RMS 0.000000499 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 0.000000059 Search for a local minimum. Step number 187 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 187 DE= 2.14D-11 DEPred=-6.92D-12 R=-3.09D+00 Trust test=-3.09D+00 RLast= 5.21D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 0 -1 0 -1 -1 -1 0 -1 0 0 0 -1 -1 0 -1 -1 ITU= 0 0 -1 0 0 -1 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 ITU= 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 ITU= -1 -1 0 -1 0 0 -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 0 0 ITU= -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 Eigenvalues --- 0.00222 0.00286 0.00302 0.00402 0.00504 Eigenvalues --- 0.00813 0.00948 0.01268 0.01473 0.01637 Eigenvalues --- 0.01795 0.01929 0.02049 0.02068 0.02079 Eigenvalues --- 0.02129 0.02143 0.02154 0.02175 0.02186 Eigenvalues --- 0.02195 0.02202 0.02213 0.02229 0.02234 Eigenvalues --- 0.02255 0.02268 0.02290 0.02305 0.02413 Eigenvalues --- 0.02476 0.02502 0.03123 0.04586 0.04694 Eigenvalues --- 0.04884 0.05088 0.05497 0.05563 0.05582 Eigenvalues --- 0.05801 0.06104 0.06284 0.06627 0.07318 Eigenvalues --- 0.07400 0.08459 0.08638 0.09900 0.12600 Eigenvalues --- 0.15078 0.15507 0.15784 0.15944 0.15959 Eigenvalues --- 0.15994 0.16001 0.16002 0.16011 0.16021 Eigenvalues --- 0.16026 0.16121 0.16191 0.16967 0.18637 Eigenvalues --- 0.19119 0.19349 0.20690 0.21998 0.22062 Eigenvalues --- 0.22355 0.22818 0.23015 0.23409 0.23760 Eigenvalues --- 0.23982 0.24477 0.24678 0.24852 0.24981 Eigenvalues --- 0.25087 0.25173 0.25808 0.26404 0.26583 Eigenvalues --- 0.27226 0.28521 0.29405 0.30088 0.31096 Eigenvalues --- 0.32188 0.33623 0.34445 0.34502 0.34532 Eigenvalues --- 0.34671 0.34741 0.34816 0.34997 0.35354 Eigenvalues --- 0.35415 0.35439 0.35466 0.35496 0.35577 Eigenvalues --- 0.35686 0.35982 0.36126 0.36543 0.37110 Eigenvalues --- 0.39627 0.40892 0.41299 0.42137 0.42340 Eigenvalues --- 0.42872 0.44216 0.45320 0.45568 0.46570 Eigenvalues --- 0.46785 0.46879 0.47225 0.47366 0.47549 Eigenvalues --- 0.47935 0.48504 0.49181 0.51298 0.51475 Eigenvalues --- 0.52637 0.53756 0.54057 0.56218 0.59269 Eigenvalues --- 0.65091 0.67583 1.26679 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 187 186 185 184 183 182 181 180 179 178 RFO step: Lambda=-5.42819391D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.21648126D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002811 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28399 0.00000 0.00000 -0.00000 -0.00000 3.28399 R2 3.24078 -0.00000 0.00000 -0.00000 -0.00000 3.24078 R3 2.56039 0.00000 0.00000 0.00000 0.00000 2.56039 R4 2.54003 -0.00000 0.00000 -0.00000 -0.00000 2.54003 R5 2.65202 -0.00000 0.00000 -0.00000 -0.00000 2.65202 R6 1.84701 -0.00000 0.00000 -0.00000 -0.00000 1.84701 R7 2.55187 -0.00000 0.00000 -0.00000 -0.00000 2.55187 R8 2.54375 0.00000 0.00000 0.00000 0.00000 2.54376 R9 2.73198 -0.00000 0.00000 -0.00000 -0.00000 2.73198 R10 2.49770 -0.00000 0.00000 0.00000 0.00000 2.49770 R11 2.56659 0.00000 0.00000 0.00000 0.00000 2.56659 R12 2.49785 0.00000 0.00000 -0.00000 -0.00000 2.49785 R13 2.46561 0.00000 0.00000 0.00000 0.00000 2.46561 R14 2.60519 -0.00000 0.00000 -0.00000 -0.00000 2.60519 R15 2.19787 0.00000 0.00000 0.00000 0.00000 2.19787 R16 2.04441 0.00000 0.00000 0.00000 0.00000 2.04441 R17 2.04293 -0.00000 0.00000 -0.00000 -0.00000 2.04293 R18 2.93706 0.00000 0.00000 0.00000 0.00000 2.93706 R19 2.06209 -0.00000 0.00000 -0.00000 -0.00000 2.06209 R20 2.06233 -0.00000 0.00000 -0.00000 -0.00000 2.06233 R21 2.95973 0.00000 0.00000 -0.00000 -0.00000 2.95973 R22 2.88182 0.00000 0.00000 0.00000 0.00000 2.88182 R23 2.89967 0.00000 0.00000 0.00000 0.00000 2.89967 R24 2.84265 0.00000 0.00000 0.00000 0.00000 2.84265 R25 2.06638 0.00000 0.00000 0.00000 0.00000 2.06638 R26 2.06435 0.00000 0.00000 0.00000 0.00000 2.06435 R27 2.06555 -0.00000 0.00000 -0.00000 -0.00000 2.06555 R28 2.06492 0.00000 0.00000 0.00000 0.00000 2.06492 R29 2.59246 -0.00000 0.00000 0.00000 0.00000 2.59246 R30 2.04197 -0.00000 0.00000 -0.00000 -0.00000 2.04197 R31 2.77702 -0.00000 0.00000 -0.00000 -0.00000 2.77702 R32 2.70086 0.00000 0.00000 -0.00000 -0.00000 2.70086 R33 2.65142 -0.00000 0.00000 0.00000 0.00000 2.65142 R34 2.65026 -0.00000 0.00000 -0.00000 -0.00000 2.65026 R35 2.61765 0.00000 0.00000 -0.00000 -0.00000 2.61765 R36 2.05050 -0.00000 0.00000 -0.00000 -0.00000 2.05050 R37 2.65080 0.00000 0.00000 0.00000 0.00000 2.65080 R38 2.04971 0.00000 0.00000 0.00000 0.00000 2.04971 R39 2.64891 0.00000 0.00000 -0.00000 -0.00000 2.64891 R40 2.61958 0.00000 0.00000 0.00000 0.00000 2.61958 R41 2.04993 0.00000 0.00000 0.00000 0.00000 2.04993 R42 2.04882 -0.00000 0.00000 -0.00000 -0.00000 2.04882 R43 2.63789 0.00000 0.00000 0.00000 0.00000 2.63789 R44 2.63943 0.00000 0.00000 0.00000 0.00000 2.63943 R45 2.62049 0.00000 0.00000 0.00000 0.00000 2.62049 R46 2.04610 0.00000 0.00000 0.00000 0.00000 2.04610 R47 2.61997 -0.00000 0.00000 -0.00000 -0.00000 2.61997 R48 2.62934 -0.00000 0.00000 -0.00000 -0.00000 2.62934 R49 2.04877 -0.00000 0.00000 -0.00000 -0.00000 2.04877 R50 2.61846 -0.00000 0.00000 -0.00000 -0.00000 2.61846 R51 2.04931 -0.00000 0.00000 -0.00000 -0.00000 2.04931 A1 1.56409 -0.00000 0.00000 -0.00000 -0.00000 1.56409 A2 1.85758 -0.00000 0.00000 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0.00000 0.00106 D121 3.13882 0.00000 0.00000 0.00000 0.00000 3.13882 D122 -0.00061 0.00000 0.00000 0.00000 0.00000 -0.00061 D123 -0.00349 0.00000 0.00000 0.00000 0.00000 -0.00349 D124 3.14026 0.00000 0.00000 0.00000 0.00000 3.14026 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=-1.598754D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965007 7.977803 6.696179 2 9 0 -2.000554 10.814040 2.790449 3 9 0 2.384586 9.355870 -0.047435 4 8 0 1.084285 8.430105 4.473322 5 7 0 1.112239 11.209728 5.093613 6 7 0 2.117117 10.937272 5.953584 7 7 0 2.694607 12.634663 4.573013 8 7 0 -0.488045 7.380432 6.491700 9 7 0 3.764726 4.202476 11.976115 10 6 0 3.038863 11.816491 5.600992 11 6 0 1.474424 12.219242 4.280174 12 6 0 -0.110564 10.438700 5.111385 13 6 0 -0.053999 9.196426 4.179093 14 6 0 -1.351654 8.342119 4.377333 15 6 0 -1.365911 7.116381 3.454369 16 6 0 -1.473553 7.894172 5.808173 17 6 0 -2.183213 7.277917 8.052646 18 6 0 -0.863216 7.031635 7.771603 19 6 0 2.980869 4.684911 11.265100 20 6 0 0.124509 6.436284 8.682370 21 6 0 -0.109853 6.366544 10.063972 22 6 0 0.820450 5.791086 10.913778 23 6 0 2.016713 5.277026 10.391878 24 6 0 2.266438 5.348614 9.014415 25 6 0 1.326454 5.923457 8.173226 26 6 0 0.067772 9.647529 2.727445 27 6 0 1.184453 9.289980 1.969983 28 6 0 1.297009 9.716445 0.655297 29 6 0 0.330564 10.498859 0.042114 30 6 0 -0.788111 10.862857 0.785098 31 6 0 -0.898400 10.436322 2.098822 32 1 0 3.991825 11.872379 6.110061 33 1 0 0.826383 12.616670 3.511536 34 1 0 0.907644 7.989444 5.327672 35 1 0 -2.211412 8.975234 4.141370 36 1 0 -2.733407 7.070018 8.959111 37 1 0 -1.019855 6.780918 10.485374 38 1 0 0.631549 5.744484 11.980847 39 1 0 3.191784 4.951565 8.610894 40 1 0 1.515279 5.972393 7.106727 41 1 0 1.959302 8.679495 2.416374 42 1 0 0.452551 10.813419 -0.988216 43 1 0 -1.576567 11.472915 0.358254 44 1 0 -0.940307 11.089425 4.830625 45 1 0 -0.256490 10.114573 6.143209 46 1 0 -0.483930 6.497378 3.634076 47 1 0 -2.259257 6.513445 3.636412 48 1 0 -1.368452 7.423872 2.405821 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.922310 0.000000 3 F 8.717427 5.423034 0.000000 4 O 4.641383 4.246343 4.794274 0.000000 5 N 5.444033 3.892379 5.611242 2.848130 0.000000 6 N 5.927722 5.193825 6.211650 3.089304 1.350393 7 N 7.630558 5.341979 5.674076 4.503486 2.192111 8 N 2.556170 5.270352 7.410442 2.765482 4.379392 9 N 9.349874 12.701484 13.154011 9.019397 10.173795 10 C 7.209814 5.856601 6.195761 4.069352 2.082660 11 C 6.598138 4.033527 5.268348 3.814062 1.346097 12 C 4.088451 3.016568 5.831956 2.422651 1.445700 13 C 4.036673 2.886882 4.882178 1.403391 2.499969 14 C 2.848277 3.008266 5.879264 2.439416 3.847988 15 C 3.715977 3.810019 5.598587 2.961013 5.058047 16 C 1.737810 4.232022 7.163095 2.934550 4.264953 17 C 1.714948 6.342575 9.528588 4.981530 5.922417 18 C 2.543481 6.357045 8.779957 4.077639 5.341397 19 C 8.189727 11.584494 12.253442 7.984470 9.173455 20 C 3.983259 7.641686 9.478471 4.755268 6.053144 21 C 4.700010 8.732646 10.835074 6.077797 7.046588 22 C 6.074501 9.958745 11.631955 6.965164 7.957459 23 C 6.765347 10.226372 11.213899 6.770571 8.005413 24 C 6.297212 9.317503 9.909045 5.613787 7.145455 25 C 4.981832 7.997567 8.971085 4.475625 6.121648 26 C 5.266554 2.375434 3.626658 2.358708 3.021610 27 C 6.424699 3.624940 2.348326 2.648797 3.667113 28 C 7.594729 4.078909 1.344125 4.034505 4.686436 29 C 7.841753 3.617567 2.352329 4.948075 5.160814 30 C 6.928441 2.343892 3.609727 4.798661 4.721753 31 C 5.608107 1.354903 4.068389 3.687030 3.689119 32 H 7.994296 6.931703 6.843303 4.793950 3.124786 33 H 6.784960 3.429434 5.072187 4.303356 2.136391 34 H 4.107357 4.782620 5.739359 0.977393 3.235255 35 H 2.844261 2.291431 6.230102 3.356929 4.116599 36 H 2.449199 7.253080 10.608338 6.045404 6.846040 37 H 4.424269 8.742981 11.364887 6.579665 7.295976 38 H 6.771311 10.820896 12.680489 7.986267 8.805337 39 H 7.122523 9.757385 9.747622 5.801836 7.473981 40 H 4.925768 7.377864 7.961510 3.627800 5.625367 41 H 6.561854 4.514052 2.590116 2.249196 3.779842 42 H 8.875266 4.505112 2.596590 5.992301 6.130326 43 H 7.369726 2.555279 4.509679 5.768241 5.451841 44 H 4.154744 2.315659 6.152690 3.361341 2.072819 45 H 3.493942 3.843438 6.773107 2.724634 2.043143 46 H 4.209974 4.652464 5.472923 2.626607 5.185003 47 H 3.464766 4.390638 6.573841 3.943764 5.962005 48 H 4.611182 3.469975 4.882251 3.361991 5.264101 6 7 8 9 10 6 N 0.000000 7 N 2.262876 0.000000 8 N 4.441571 6.435650 0.000000 9 N 9.183844 11.271773 7.633104 0.000000 10 C 1.321727 1.358182 5.736816 9.957022 0.000000 11 C 2.203814 1.321808 5.670645 11.346432 2.086681 12 C 2.433194 3.602927 3.376502 10.051511 3.472307 13 C 3.300470 4.419444 2.972269 10.015774 4.295617 14 C 4.609962 5.902241 2.478147 10.052635 5.731076 15 C 5.742540 6.941946 3.172657 10.365058 6.789776 16 C 4.708982 6.432062 1.304747 8.894476 5.982424 17 C 6.024100 8.037145 2.306654 7.760794 7.340254 18 C 5.238471 7.367700 1.378609 6.862938 6.544663 19 C 8.249260 10.395409 6.487260 1.163064 9.107410 20 C 5.628112 7.868425 2.462858 5.393499 6.850910 21 C 6.538061 8.792323 3.732575 4.832375 7.715861 22 C 7.264166 9.515898 4.877802 3.510128 8.333820 23 C 7.193534 9.404975 5.090139 2.592299 8.170800 24 C 6.373703 8.543763 4.252006 3.511434 7.354014 25 C 5.539883 7.737807 2.871012 4.834140 6.654065 26 C 4.033760 4.385128 4.429253 11.351386 4.667874 27 C 4.410499 4.499249 5.185514 11.517950 4.796490 28 C 5.498621 5.081119 6.535058 12.831773 5.648375 29 C 6.191079 5.538900 7.210540 13.923301 6.322355 30 C 5.929513 5.442143 6.691983 13.795937 6.224787 31 C 4.919703 4.885081 5.366957 12.576426 5.447210 32 H 2.100819 2.150900 6.355508 9.658652 1.081856 33 H 3.232641 2.148794 6.166628 12.291526 3.146614 34 H 3.247196 5.033965 1.916718 8.167364 4.388973 35 H 5.086244 6.135696 3.322264 10.948821 6.145618 36 H 6.893216 8.925607 3.350540 7.716920 8.192989 37 H 6.903115 9.111507 4.073287 5.635857 8.104774 38 H 8.093199 10.325056 5.836142 3.492078 9.130552 39 H 6.636634 8.693772 4.891985 3.494869 7.497340 40 H 5.132444 7.224706 2.524706 5.648323 6.224309 41 H 4.199322 4.564550 4.928018 10.709430 4.598693 42 H 7.139657 6.266659 8.283675 14.924777 7.149324 43 H 6.725914 6.112019 7.453353 14.709296 6.993321 44 H 3.260678 3.958121 4.089052 10.982961 4.117752 45 H 2.519285 4.186327 2.765971 9.227452 3.748315 46 H 5.644309 6.975025 2.990956 9.638841 6.676211 47 H 6.640194 7.930152 3.470091 10.544174 7.749319 48 H 6.089318 6.953957 4.179882 11.327729 6.994901 11 12 13 14 15 11 C 0.000000 12 C 2.524565 0.000000 13 C 3.388762 1.554224 0.000000 14 C 4.798774 2.544560 1.566221 0.000000 15 C 5.898190 3.919107 2.563772 1.534438 0.000000 16 C 5.452666 2.969490 2.522875 1.504267 2.481318 17 C 7.212943 4.789305 4.818572 3.915603 4.673139 18 C 6.675770 4.387635 4.271683 3.671105 4.347228 19 C 10.383867 8.973921 8.931723 8.921169 9.263588 20 C 7.392171 5.369034 5.284860 4.934025 5.478674 21 C 8.379518 6.411753 6.530172 6.146773 6.769548 22 C 9.260322 7.492321 7.597169 7.345129 7.885389 23 C 9.265061 7.684516 7.632053 7.544232 7.934381 24 C 8.381280 6.840523 6.600789 6.599560 6.872632 25 C 7.403692 5.641570 5.345191 5.237460 5.562329 26 C 3.317128 2.518119 1.524994 2.537912 2.998430 27 C 3.741877 3.586785 2.534301 3.622929 3.665009 28 C 4.408537 4.728597 3.809564 4.770507 4.656853 29 C 4.714795 5.088784 4.354173 5.125964 5.095358 30 C 4.378858 4.399515 3.851639 4.424461 4.636265 31 C 3.683394 3.113876 2.564738 3.127737 3.616363 32 H 3.131471 4.458967 5.220924 6.634595 7.640521 33 H 1.081069 2.860235 3.594270 4.874960 5.921368 34 H 4.394278 2.661274 1.923745 2.476278 3.072549 35 H 4.912051 2.737923 2.169051 1.093480 2.154571 36 H 8.130977 5.747375 5.877874 4.951785 5.672246 37 H 8.619820 6.563988 6.821783 6.313129 7.047504 38 H 10.096202 8.353198 8.558811 8.276124 8.864129 39 H 8.632705 7.297994 6.942248 7.075431 7.214483 40 H 6.856690 5.154867 4.629045 4.613512 4.790583 41 H 4.029722 3.826516 2.725395 3.862850 3.818089 42 H 5.547657 6.136990 5.438046 6.176698 6.058999 43 H 5.024640 5.080454 4.701004 5.099556 5.348804 44 H 2.722206 1.091211 2.189402 2.814671 4.226144 45 H 3.300998 1.091336 2.177555 2.731171 4.177300 46 H 6.082131 4.225619 2.786888 2.169895 1.092406 47 H 6.849155 4.711693 3.515118 2.171810 1.093040 48 H 5.881387 4.241644 2.830941 2.174930 1.092708 16 17 18 19 20 16 C 0.000000 17 C 2.433321 0.000000 18 C 2.229695 1.371871 0.000000 19 C 7.740755 6.611451 5.699880 0.000000 20 C 3.597256 2.535839 1.469537 4.230437 0.000000 21 C 4.722833 3.029001 2.502969 3.717952 1.403073 22 C 5.979350 4.406669 3.774514 2.452440 2.424829 23 C 6.327856 5.207201 4.270654 1.429236 2.801202 24 C 5.545033 4.944350 3.764555 2.452855 2.425106 25 C 4.161398 3.763889 2.486768 3.718974 1.402459 26 C 3.865337 6.248181 5.757879 10.295886 6.765829 27 C 4.872882 7.237981 6.553767 10.527724 7.370427 28 C 6.127709 8.531069 7.906743 11.862531 8.750320 29 C 6.579261 8.992340 8.555218 12.914393 9.549921 30 C 5.874879 8.222856 7.968385 12.735881 9.099139 31 C 4.533498 6.861070 6.616160 11.495569 7.771083 32 H 6.766655 7.938124 7.054427 8.902592 7.150106 33 H 5.732908 7.627689 7.224648 11.299220 8.088715 34 H 2.431061 4.181525 3.166409 7.104312 3.778836 35 H 2.119283 4.263773 4.332874 9.803784 5.702935 36 H 3.492116 1.080562 2.215685 6.607517 2.940390 37 H 4.829222 2.742002 2.729825 4.583341 2.163138 38 H 6.866915 5.070016 4.648529 2.674751 3.408171 39 H 6.187047 5.883379 4.634019 2.675892 3.408471 40 H 3.783199 4.034600 2.687247 4.593216 2.152228 41 H 4.889328 7.133892 6.273797 9.762185 6.903706 42 H 7.643480 10.059037 9.631592 13.931790 10.620130 43 H 6.520708 8.784629 8.671308 13.631087 9.876852 44 H 3.383724 5.143329 5.012081 9.889181 6.133636 45 H 2.554148 3.924899 3.538968 8.136061 4.485790 46 H 2.767144 4.797975 4.189083 8.574520 5.085194 47 H 2.690778 4.482558 4.395141 9.433946 5.581217 48 H 3.436310 5.707169 5.403770 10.242330 6.526816 21 22 23 24 25 21 C 0.000000 22 C 1.385203 0.000000 23 C 2.411816 1.402741 0.000000 24 C 2.790073 2.427806 1.401745 0.000000 25 C 2.415414 2.790016 2.411793 1.386223 0.000000 26 C 8.038721 9.080459 9.035663 7.927219 6.716363 27 C 8.702549 9.610735 9.366150 8.144267 7.059310 28 C 10.085844 10.994179 10.725083 9.481170 8.420622 29 C 10.849315 11.857327 11.714447 10.524962 9.383021 30 C 10.333168 11.441175 11.461185 10.366234 9.135288 31 C 8.979337 10.111187 10.192693 9.150213 7.887604 32 H 7.922839 8.373496 8.107632 7.346546 6.837435 33 H 9.103572 10.068854 10.130467 9.229305 8.171935 34 H 5.108977 6.003746 5.850934 4.734172 3.541311 35 H 6.804338 8.074435 8.403727 7.546528 6.171361 36 H 2.932342 4.252798 5.275536 5.288170 4.291234 37 H 1.085076 2.133078 3.389864 3.874911 3.403885 38 H 2.147335 1.084662 2.159171 3.410175 3.874649 39 H 3.874843 3.410468 2.158384 1.084778 2.148391 40 H 3.397309 3.874183 3.395171 2.143039 1.084191 41 H 8.253296 9.046865 8.671145 7.397516 6.413859 42 H 11.926519 12.923492 12.751658 11.541530 10.421490 43 H 11.064684 12.224891 12.327786 11.278514 10.014879 44 H 7.098111 8.256962 8.570617 7.793858 6.557317 45 H 5.426012 6.527685 6.827921 6.109285 4.918550 46 H 6.442096 7.429288 7.308239 6.150791 4.920443 47 H 6.779015 7.935141 8.090054 7.124722 5.812753 48 H 7.832578 8.935470 8.935625 7.822572 6.540392 26 27 28 29 30 26 C 0.000000 27 C 1.395910 0.000000 28 C 2.410304 1.386701 0.000000 29 C 2.829280 2.430473 1.386428 0.000000 30 C 2.445868 2.787276 2.383030 1.391386 0.000000 31 C 1.396728 2.380961 2.724299 2.396730 1.385629 32 H 5.638283 5.629420 6.454807 7.218821 7.226490 33 H 3.163240 3.683947 4.097669 4.094857 3.621590 34 H 3.196218 3.611383 4.996521 5.879397 5.636228 35 H 2.765113 4.043005 5.001111 5.058357 4.105298 36 H 7.302317 8.314191 9.602143 10.032832 9.218693 37 H 8.341814 9.146925 10.517394 11.167292 10.526694 38 H 10.058681 10.634550 12.020291 12.854106 12.391852 39 H 8.150246 8.182477 9.464977 10.601088 10.584235 40 H 5.897458 6.123885 7.462340 8.473559 8.317767 41 H 2.147496 1.082750 2.148322 3.405875 3.869937 42 H 3.913246 3.406977 2.148860 1.084163 2.164793 43 H 3.413056 3.871190 3.380956 2.164689 1.084449 44 H 2.742016 3.991976 4.931938 4.989360 4.054723 45 H 3.462762 4.491334 5.717433 6.141308 5.436166 46 H 3.324126 3.653948 4.733631 5.438515 5.221745 47 H 4.007964 4.727078 5.638553 5.959000 5.404780 48 H 2.666615 3.192121 3.927455 4.234302 3.845798 31 32 33 34 35 31 C 0.000000 32 H 6.485877 0.000000 33 H 3.118422 4.162490 0.000000 34 H 4.435592 5.020108 4.971536 0.000000 35 H 2.833863 7.123857 4.783822 3.479599 0.000000 36 H 7.858932 8.741195 8.550645 5.223979 5.207010 37 H 9.149370 8.377545 9.278955 5.637170 6.817713 38 H 11.045746 9.127359 10.908444 7.027149 8.943018 39 H 9.445594 7.402155 9.505389 5.022505 8.084620 40 H 7.129629 6.475836 7.585934 2.757309 5.630153 41 H 3.369531 5.288570 4.240781 3.171405 4.523044 42 H 3.390734 8.002087 4.862019 6.933425 6.065334 43 H 2.136356 8.015600 4.126201 6.557514 4.577489 44 H 2.809100 5.155181 2.682101 3.643056 2.561364 45 H 4.107631 4.597734 3.789301 2.556655 3.021121 46 H 4.247831 7.419806 6.259207 2.651605 3.062893 47 H 4.427762 8.597275 6.840039 3.881778 2.513499 48 H 3.064319 7.889435 5.745003 3.746692 2.475770 36 37 38 39 40 36 H 0.000000 37 H 2.312860 0.000000 38 H 4.712841 2.457188 0.000000 39 H 6.302142 4.959648 4.305822 0.000000 40 H 4.763134 4.300683 4.958827 2.472909 0.000000 41 H 8.210928 8.808446 10.092391 7.334068 5.433688 42 H 11.095616 12.250401 13.925615 11.576168 9.491735 43 H 9.731317 11.175121 13.144405 11.548648 9.238893 44 H 6.034504 7.109553 9.064481 8.308907 6.115109 45 H 4.830501 5.527240 7.346041 6.681072 4.607081 46 H 5.808964 6.878073 8.454569 6.377235 4.041256 47 H 5.372683 6.965339 8.864405 7.543129 5.155865 48 H 6.703277 8.112588 9.924791 8.087706 5.702737 41 42 43 44 45 41 H 0.000000 42 H 4.291290 0.000000 43 H 4.953930 2.522942 0.000000 44 H 4.477063 5.989586 4.533651 0.000000 45 H 4.567108 7.200580 6.087150 1.772235 0.000000 46 H 3.494827 6.393027 6.056471 4.767274 4.408127 47 H 4.896581 6.872471 5.984040 4.909722 4.823198 48 H 3.556775 5.130748 4.542092 4.415797 4.737552 46 47 48 46 H 0.000000 47 H 1.775401 0.000000 48 H 1.774650 1.771091 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2295883 0.0722157 0.0655256 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2351588270 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-53453.chk" B after Tr= -0.000019 -0.000009 0.000014 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40649283. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 3289. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2873 883. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 3289. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 3642 725. Error on total polarization charges = 0.00935 SCF Done: E(RAPF) = -1794.20712089 A.U. after 4 cycles NFock= 4 Conv=0.34D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000076 0.000000275 -0.000000098 2 9 0.000000309 0.000000767 0.000000535 3 9 0.000000018 0.000000692 0.000000049 4 8 0.000000021 -0.000000030 0.000000007 5 7 0.000000248 0.000000064 0.000000413 6 7 0.000000465 -0.000000363 0.000000248 7 7 0.000000596 -0.000000148 0.000000733 8 7 -0.000000382 0.000000104 -0.000000347 9 7 -0.000000534 -0.000001604 -0.000000945 10 6 0.000000506 -0.000000368 0.000000600 11 6 0.000000569 -0.000000066 0.000000683 12 6 0.000000136 -0.000000025 0.000000395 13 6 -0.000000025 0.000000451 -0.000000000 14 6 -0.000000077 0.000000536 0.000000049 15 6 -0.000000169 0.000000562 -0.000000202 16 6 0.000000258 0.000000082 -0.000000107 17 6 -0.000000217 -0.000000117 -0.000000030 18 6 -0.000000164 -0.000000263 -0.000000311 19 6 -0.000000263 -0.000001489 -0.000000637 20 6 -0.000000186 -0.000000600 -0.000000203 21 6 -0.000000183 -0.000000740 -0.000000337 22 6 -0.000000149 -0.000001082 -0.000000539 23 6 -0.000000457 -0.000001059 -0.000000667 24 6 -0.000000363 -0.000000922 -0.000000594 25 6 -0.000000219 -0.000000693 -0.000000503 26 6 -0.000000013 0.000000554 0.000000226 27 6 -0.000000028 0.000000549 0.000000129 28 6 0.000000044 0.000000664 0.000000333 29 6 0.000000112 0.000001007 0.000000286 30 6 0.000000232 0.000000996 0.000000396 31 6 0.000000270 0.000000687 0.000000551 32 1 0.000000477 -0.000000603 0.000000494 33 1 0.000000506 0.000000279 0.000000682 34 1 -0.000000054 -0.000000065 -0.000000081 35 1 -0.000000008 0.000000584 0.000000117 36 1 -0.000000065 -0.000000207 -0.000000141 37 1 -0.000000125 -0.000000670 -0.000000284 38 1 -0.000000208 -0.000001205 -0.000000503 39 1 -0.000000430 -0.000000986 -0.000000708 40 1 -0.000000350 -0.000000452 -0.000000521 41 1 -0.000000050 0.000000334 -0.000000062 42 1 0.000000155 0.000001138 0.000000391 43 1 0.000000265 0.000001189 0.000000584 44 1 0.000000342 0.000000337 0.000000394 45 1 0.000000238 -0.000000056 0.000000301 46 1 -0.000000385 0.000000451 -0.000000361 47 1 -0.000000353 0.000000705 -0.000000279 48 1 -0.000000233 0.000000803 -0.000000133 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001604 RMS 0.000000501 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000282 RMS 0.000000056 Search for a local minimum. Step number 188 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 188 DE= -2.86D-11 DEPred=-1.60D-11 R= 1.79D+00 Trust test= 1.79D+00 RLast= 8.29D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 0 -1 0 -1 -1 -1 0 -1 0 0 0 -1 -1 0 -1 ITU= -1 0 0 -1 0 0 -1 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 0 ITU= -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 ITU= -1 -1 -1 0 -1 0 0 -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 0 ITU= 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 Eigenvalues --- 0.00222 0.00286 0.00302 0.00402 0.00504 Eigenvalues --- 0.00813 0.00948 0.01268 0.01473 0.01637 Eigenvalues --- 0.01795 0.01929 0.02049 0.02068 0.02079 Eigenvalues --- 0.02129 0.02143 0.02154 0.02175 0.02186 Eigenvalues --- 0.02195 0.02202 0.02213 0.02229 0.02234 Eigenvalues --- 0.02255 0.02268 0.02290 0.02305 0.02413 Eigenvalues --- 0.02476 0.02502 0.03123 0.04586 0.04694 Eigenvalues --- 0.04884 0.05088 0.05497 0.05563 0.05582 Eigenvalues --- 0.05801 0.06104 0.06284 0.06627 0.07318 Eigenvalues --- 0.07400 0.08459 0.08638 0.09900 0.12600 Eigenvalues --- 0.15078 0.15507 0.15784 0.15944 0.15959 Eigenvalues --- 0.15994 0.16001 0.16002 0.16011 0.16021 Eigenvalues --- 0.16026 0.16121 0.16191 0.16967 0.18637 Eigenvalues --- 0.19119 0.19349 0.20690 0.21998 0.22062 Eigenvalues --- 0.22355 0.22818 0.23015 0.23409 0.23760 Eigenvalues --- 0.23982 0.24477 0.24678 0.24852 0.24981 Eigenvalues --- 0.25087 0.25173 0.25808 0.26404 0.26583 Eigenvalues --- 0.27226 0.28521 0.29405 0.30088 0.31096 Eigenvalues --- 0.32188 0.33623 0.34445 0.34502 0.34532 Eigenvalues --- 0.34671 0.34741 0.34816 0.34997 0.35354 Eigenvalues --- 0.35415 0.35439 0.35466 0.35496 0.35577 Eigenvalues --- 0.35686 0.35982 0.36126 0.36543 0.37110 Eigenvalues --- 0.39627 0.40892 0.41299 0.42137 0.42340 Eigenvalues --- 0.42872 0.44216 0.45320 0.45568 0.46570 Eigenvalues --- 0.46785 0.46879 0.47225 0.47366 0.47549 Eigenvalues --- 0.47935 0.48504 0.49181 0.51298 0.51475 Eigenvalues --- 0.52637 0.53756 0.54057 0.56218 0.59269 Eigenvalues --- 0.65091 0.67583 1.26679 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 188 187 186 185 184 183 182 181 180 179 RFO step: Lambda=-4.02325171D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.21648121D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002153 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28399 0.00000 0.00000 0.00000 0.00000 3.28399 R2 3.24078 0.00000 0.00000 0.00000 0.00000 3.24078 R3 2.56039 -0.00000 0.00000 -0.00000 -0.00000 2.56039 R4 2.54003 0.00000 0.00000 0.00000 0.00000 2.54003 R5 2.65202 0.00000 0.00000 0.00000 0.00000 2.65202 R6 1.84701 0.00000 0.00000 0.00000 0.00000 1.84701 R7 2.55187 0.00000 0.00000 0.00000 0.00000 2.55187 R8 2.54376 -0.00000 0.00000 -0.00000 -0.00000 2.54375 R9 2.73198 0.00000 0.00000 0.00000 0.00000 2.73198 R10 2.49770 0.00000 0.00000 -0.00000 -0.00000 2.49770 R11 2.56659 -0.00000 0.00000 -0.00000 -0.00000 2.56659 R12 2.49785 0.00000 0.00000 0.00000 0.00000 2.49785 R13 2.46561 -0.00000 0.00000 -0.00000 -0.00000 2.46561 R14 2.60519 0.00000 0.00000 0.00000 0.00000 2.60519 R15 2.19787 -0.00000 0.00000 -0.00000 -0.00000 2.19787 R16 2.04441 -0.00000 0.00000 -0.00000 -0.00000 2.04441 R17 2.04293 0.00000 0.00000 0.00000 0.00000 2.04293 R18 2.93706 -0.00000 0.00000 -0.00000 -0.00000 2.93706 R19 2.06209 0.00000 0.00000 0.00000 0.00000 2.06209 R20 2.06233 0.00000 0.00000 0.00000 0.00000 2.06233 R21 2.95973 -0.00000 0.00000 0.00000 0.00000 2.95973 R22 2.88182 -0.00000 0.00000 -0.00000 -0.00000 2.88182 R23 2.89967 -0.00000 0.00000 -0.00000 -0.00000 2.89967 R24 2.84265 -0.00000 0.00000 -0.00000 -0.00000 2.84265 R25 2.06638 0.00000 0.00000 0.00000 0.00000 2.06638 R26 2.06435 -0.00000 0.00000 -0.00000 -0.00000 2.06435 R27 2.06555 0.00000 0.00000 0.00000 0.00000 2.06555 R28 2.06492 -0.00000 0.00000 -0.00000 -0.00000 2.06492 R29 2.59246 0.00000 0.00000 -0.00000 -0.00000 2.59246 R30 2.04197 0.00000 0.00000 0.00000 0.00000 2.04197 R31 2.77702 0.00000 0.00000 0.00000 0.00000 2.77702 R32 2.70086 0.00000 0.00000 0.00000 0.00000 2.70086 R33 2.65142 0.00000 0.00000 -0.00000 -0.00000 2.65142 R34 2.65026 0.00000 0.00000 0.00000 0.00000 2.65026 R35 2.61765 0.00000 0.00000 0.00000 0.00000 2.61765 R36 2.05050 0.00000 0.00000 0.00000 0.00000 2.05050 R37 2.65080 -0.00000 0.00000 -0.00000 -0.00000 2.65080 R38 2.04971 -0.00000 0.00000 0.00000 0.00000 2.04971 R39 2.64891 -0.00000 0.00000 0.00000 0.00000 2.64891 R40 2.61958 -0.00000 0.00000 -0.00000 -0.00000 2.61958 R41 2.04993 -0.00000 0.00000 -0.00000 -0.00000 2.04993 R42 2.04882 0.00000 0.00000 0.00000 0.00000 2.04882 R43 2.63789 -0.00000 0.00000 -0.00000 -0.00000 2.63789 R44 2.63943 -0.00000 0.00000 -0.00000 -0.00000 2.63943 R45 2.62049 -0.00000 0.00000 -0.00000 -0.00000 2.62049 R46 2.04610 -0.00000 0.00000 -0.00000 -0.00000 2.04610 R47 2.61997 0.00000 0.00000 0.00000 0.00000 2.61997 R48 2.62934 0.00000 0.00000 -0.00000 -0.00000 2.62934 R49 2.04877 0.00000 0.00000 0.00000 0.00000 2.04877 R50 2.61846 0.00000 0.00000 0.00000 0.00000 2.61846 R51 2.04931 0.00000 0.00000 0.00000 0.00000 2.04931 A1 1.56409 0.00000 0.00000 0.00000 0.00000 1.56409 A2 1.85758 0.00000 0.00000 0.00000 0.00000 1.85758 A3 1.91338 -0.00000 0.00000 -0.00000 -0.00000 1.91338 A4 2.11061 0.00000 0.00000 0.00000 0.00000 2.11061 A5 2.25878 0.00000 0.00000 0.00000 0.00000 2.25878 A6 1.78733 0.00000 0.00000 0.00000 0.00000 1.78734 A7 1.78476 0.00000 0.00000 -0.00000 -0.00000 1.78476 A8 1.96107 0.00000 0.00000 0.00000 0.00000 1.96107 A9 2.01072 -0.00000 0.00000 -0.00000 -0.00000 2.01072 A10 2.12132 0.00000 0.00000 0.00000 0.00000 2.12132 A11 2.15113 -0.00000 0.00000 -0.00000 -0.00000 2.15113 A12 1.92858 0.00000 0.00000 0.00000 0.00000 1.92858 A13 2.14607 -0.00000 0.00000 -0.00000 -0.00000 2.14607 A14 2.20848 -0.00000 0.00000 -0.00000 -0.00000 2.20848 A15 1.96939 0.00000 0.00000 0.00000 0.00000 1.96939 A16 1.89858 -0.00000 0.00000 -0.00000 -0.00000 1.89858 A17 1.85784 -0.00000 0.00000 0.00000 0.00000 1.85784 A18 1.92835 -0.00000 0.00000 -0.00000 -0.00000 1.92835 A19 1.91199 -0.00000 0.00000 0.00000 0.00000 1.91199 A20 1.89515 0.00000 0.00000 0.00000 0.00000 1.89515 A21 1.91794 0.00000 0.00000 0.00000 0.00000 1.91794 A22 1.92584 0.00000 0.00000 -0.00000 -0.00000 1.92584 A23 1.87165 0.00000 0.00000 0.00000 0.00000 1.87165 A24 1.90699 -0.00000 0.00000 -0.00000 -0.00000 1.90699 A25 1.91502 -0.00000 0.00000 -0.00000 -0.00000 1.91502 A26 1.92623 0.00000 0.00000 -0.00000 -0.00000 1.92623 A27 1.94689 0.00000 0.00000 0.00000 0.00000 1.94689 A28 1.92833 -0.00000 0.00000 -0.00000 -0.00000 1.92833 A29 1.88421 -0.00000 0.00000 0.00000 0.00000 1.88421 A30 1.91082 -0.00000 0.00000 0.00000 0.00000 1.91082 A31 1.90224 -0.00000 0.00000 -0.00000 -0.00000 1.90224 A32 1.89015 0.00000 0.00000 0.00000 0.00000 1.89015 A33 1.92431 0.00000 0.00000 0.00000 0.00000 1.92431 A34 1.92629 -0.00000 0.00000 -0.00000 -0.00000 1.92629 A35 1.93096 -0.00000 0.00000 -0.00000 -0.00000 1.93095 A36 1.89643 -0.00000 0.00000 0.00000 0.00000 1.89643 A37 1.89567 -0.00000 0.00000 0.00000 0.00000 1.89567 A38 1.88930 0.00000 0.00000 0.00000 0.00000 1.88930 A39 1.98177 -0.00000 0.00000 -0.00000 -0.00000 1.98177 A40 2.14274 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2.09597 A59 2.09304 0.00000 0.00000 0.00000 0.00000 2.09304 A60 2.09057 -0.00000 0.00000 -0.00000 -0.00000 2.09057 A61 2.09303 -0.00000 0.00000 -0.00000 -0.00000 2.09303 A62 2.09958 0.00000 0.00000 0.00000 0.00000 2.09958 A63 2.10886 -0.00000 0.00000 -0.00000 -0.00000 2.10886 A64 2.08274 -0.00000 0.00000 -0.00000 -0.00000 2.08274 A65 2.09156 0.00000 0.00000 0.00000 0.00000 2.09156 A66 2.09976 0.00000 0.00000 0.00000 0.00000 2.09976 A67 2.14152 -0.00000 0.00000 -0.00000 -0.00000 2.14152 A68 2.04182 0.00000 0.00000 0.00000 0.00000 2.04182 A69 2.09510 -0.00000 0.00000 -0.00000 -0.00000 2.09510 A70 2.08655 0.00000 0.00000 0.00000 0.00000 2.08655 A71 2.10154 -0.00000 0.00000 -0.00000 -0.00000 2.10154 A72 2.07013 0.00000 0.00000 0.00000 0.00000 2.07013 A73 2.07623 -0.00000 0.00000 -0.00000 -0.00000 2.07623 A74 2.13682 0.00000 0.00000 0.00000 0.00000 2.13682 A75 2.06226 -0.00000 0.00000 -0.00000 -0.00000 2.06226 A76 2.10090 0.00000 0.00000 0.00000 0.00000 2.10090 A77 2.12003 0.00000 0.00000 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D48 -0.01249 -0.00000 0.00000 -0.00000 -0.00000 -0.01249 D49 -3.14008 -0.00000 0.00000 -0.00000 -0.00000 -3.14008 D50 2.06998 0.00000 0.00000 0.00000 0.00000 2.06998 D51 -1.05761 0.00000 0.00000 0.00000 0.00000 -1.05761 D52 -2.11083 -0.00000 0.00000 -0.00000 -0.00000 -2.11083 D53 1.04477 -0.00000 0.00000 -0.00000 -0.00000 1.04477 D54 1.00718 -0.00000 0.00000 0.00000 0.00000 1.00718 D55 3.10242 0.00000 0.00000 0.00000 0.00000 3.10242 D56 -1.09013 -0.00000 0.00000 0.00000 0.00000 -1.09013 D57 -1.13264 0.00000 0.00000 0.00000 0.00000 -1.13264 D58 0.96260 0.00000 0.00000 0.00000 0.00000 0.96261 D59 3.05324 0.00000 0.00000 0.00000 0.00000 3.05324 D60 3.08599 -0.00000 0.00000 0.00000 0.00000 3.08600 D61 -1.10195 0.00000 0.00000 0.00000 0.00000 -1.10194 D62 0.98869 -0.00000 0.00000 0.00000 0.00000 0.98869 D63 2.36178 -0.00000 0.00000 -0.00001 -0.00001 2.36177 D64 -0.80795 -0.00000 0.00000 -0.00001 -0.00001 -0.80795 D65 -1.77057 -0.00000 0.00000 -0.00001 -0.00001 -1.77058 D66 1.34288 -0.00000 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D103 0.00008 -0.00000 0.00000 -0.00000 -0.00000 0.00008 D104 3.14111 -0.00000 0.00000 -0.00000 -0.00000 3.14111 D105 -0.01083 0.00000 0.00000 0.00000 0.00000 -0.01083 D106 3.12856 0.00000 0.00000 0.00000 0.00000 3.12856 D107 -3.13886 0.00000 0.00000 0.00000 0.00000 -3.13885 D108 0.00053 0.00000 0.00000 0.00000 0.00000 0.00054 D109 3.14109 -0.00000 0.00000 0.00000 0.00000 3.14109 D110 -0.00063 0.00000 0.00000 0.00000 0.00000 -0.00063 D111 0.00006 -0.00000 0.00000 -0.00000 -0.00000 0.00006 D112 3.14153 -0.00000 0.00000 -0.00000 -0.00000 3.14153 D113 -3.14116 0.00000 0.00000 0.00000 0.00000 -3.14116 D114 0.00016 0.00000 0.00000 0.00000 0.00000 0.00016 D115 0.00055 0.00000 0.00000 0.00000 0.00000 0.00055 D116 -3.14131 0.00000 0.00000 0.00000 0.00000 -3.14131 D117 0.00006 -0.00000 0.00000 -0.00000 -0.00000 0.00006 D118 -3.14080 -0.00000 0.00000 -0.00000 -0.00000 -3.14080 D119 -3.14126 0.00000 0.00000 -0.00000 -0.00000 -3.14126 D120 0.00106 -0.00000 0.00000 -0.00000 -0.00000 0.00106 D121 3.13882 -0.00000 0.00000 -0.00000 -0.00000 3.13882 D122 -0.00061 -0.00000 0.00000 -0.00000 -0.00000 -0.00061 D123 -0.00349 -0.00000 0.00000 -0.00000 -0.00000 -0.00349 D124 3.14026 -0.00000 0.00000 -0.00000 -0.00000 3.14026 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000138 0.000006 NO RMS Displacement 0.000022 0.000004 NO Predicted change in Energy=-1.007504D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965002 7.977808 6.696178 2 9 0 -2.000555 10.814031 2.790447 3 9 0 2.384592 9.355879 -0.047433 4 8 0 1.084289 8.430110 4.473324 5 7 0 1.112231 11.209734 5.093615 6 7 0 2.117106 10.937280 5.953590 7 7 0 2.694594 12.634678 4.573027 8 7 0 -0.488042 7.380428 6.491698 9 7 0 3.764720 4.202458 11.976111 10 6 0 3.038849 11.816505 5.601006 11 6 0 1.474415 12.219250 4.280180 12 6 0 -0.110570 10.438701 5.111382 13 6 0 -0.053997 9.196426 4.179092 14 6 0 -1.351649 8.342115 4.377330 15 6 0 -1.365901 7.116376 3.454368 16 6 0 -1.473549 7.894170 5.808170 17 6 0 -2.183208 7.277923 8.052647 18 6 0 -0.863213 7.031637 7.771602 19 6 0 2.980865 4.684897 11.265097 20 6 0 0.124512 6.436284 8.682369 21 6 0 -0.109834 6.366578 10.063975 22 6 0 0.820467 5.791116 10.913781 23 6 0 2.016711 5.277017 10.391875 24 6 0 2.266420 5.348571 9.014408 25 6 0 1.326439 5.923419 8.173220 26 6 0 0.067775 9.647529 2.727444 27 6 0 1.184458 9.289985 1.969984 28 6 0 1.297012 9.716450 0.655298 29 6 0 0.330564 10.498859 0.042113 30 6 0 -0.788113 10.862853 0.785096 31 6 0 -0.898400 10.436317 2.098821 32 1 0 3.991808 11.872398 6.110081 33 1 0 0.826377 12.616676 3.511539 34 1 0 0.907648 7.989448 5.327673 35 1 0 -2.211410 8.975226 4.141364 36 1 0 -2.733400 7.070027 8.959113 37 1 0 -1.019820 6.780985 10.485381 38 1 0 0.631580 5.744541 11.980854 39 1 0 3.191751 4.951492 8.610884 40 1 0 1.515250 5.972329 7.106717 41 1 0 1.959310 8.679504 2.416375 42 1 0 0.452550 10.813419 -0.988217 43 1 0 -1.576572 11.472907 0.358252 44 1 0 -0.940312 11.089424 4.830615 45 1 0 -0.256501 10.114576 6.143206 46 1 0 -0.483919 6.497374 3.634078 47 1 0 -2.259246 6.513438 3.636407 48 1 0 -1.368438 7.423866 2.405819 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.922302 0.000000 3 F 8.717427 5.423033 0.000000 4 O 4.641380 4.246342 4.794276 0.000000 5 N 5.444022 3.892378 5.611244 2.848131 0.000000 6 N 5.927709 5.193823 6.211655 3.089304 1.350393 7 N 7.630546 5.341982 5.674088 4.503489 2.192111 8 N 2.556170 5.270349 7.410443 2.765482 4.379393 9 N 9.349873 12.701485 13.154016 9.019400 10.173807 10 C 7.209801 5.856602 6.195773 4.069354 2.082660 11 C 6.598129 4.033530 5.268354 3.814064 1.346097 12 C 4.088442 3.016563 5.831956 2.422652 1.445700 13 C 4.036670 2.886879 4.882178 1.403391 2.499969 14 C 2.848277 3.008263 5.879264 2.439416 3.847987 15 C 3.715982 3.810017 5.598587 2.961013 5.058048 16 C 1.737811 4.232018 7.163096 2.934549 4.264951 17 C 1.714949 6.342568 9.528589 4.981528 5.922408 18 C 2.543481 6.357040 8.779958 4.077637 5.341393 19 C 8.189726 11.584495 12.253447 7.984473 9.173465 20 C 3.983259 7.641683 9.478473 4.755268 6.053145 21 C 4.700011 8.732633 10.835066 6.077785 7.046564 22 C 6.074502 9.958735 11.631949 6.965155 7.957441 23 C 6.765347 10.226371 11.213903 6.770573 8.005421 24 C 6.297210 9.317511 9.909059 5.613801 7.145487 25 C 4.981830 7.997576 8.971098 4.475641 6.121680 26 C 5.266550 2.375434 3.626658 2.358709 3.021611 27 C 6.424697 3.624939 2.348326 2.648798 3.667115 28 C 7.594727 4.078909 1.344125 4.034507 4.686438 29 C 7.841750 3.617567 2.352329 4.948076 5.160816 30 C 6.928435 2.343892 3.609727 4.798661 4.721755 31 C 5.608102 1.354903 4.068389 3.687029 3.689119 32 H 7.994282 6.931704 6.843317 4.793953 3.124786 33 H 6.784952 3.429439 5.072190 4.303357 2.136391 34 H 4.107355 4.782618 5.739362 0.977393 3.235256 35 H 2.844260 2.291428 6.230101 3.356930 4.116600 36 H 2.449200 7.253073 10.608339 6.045402 6.846030 37 H 4.424271 8.742957 11.364870 6.579643 7.295929 38 H 6.771314 10.820880 12.680478 7.986253 8.805306 39 H 7.122521 9.757402 9.747645 5.801860 7.474033 40 H 4.925763 7.377882 7.961534 3.627833 5.625425 41 H 6.561855 4.514052 2.590116 2.249200 3.779844 42 H 8.875263 4.505112 2.596590 5.992302 6.130329 43 H 7.369719 2.555279 4.509679 5.768241 5.451842 44 H 4.154738 2.315652 6.152684 3.361341 2.072819 45 H 3.493929 3.843430 6.773109 2.724637 2.043143 46 H 4.209978 4.652464 5.472927 2.626609 5.185005 47 H 3.464775 4.390634 6.573841 3.943765 5.962004 48 H 4.611187 3.469975 4.882249 3.361989 5.264101 6 7 8 9 10 6 N 0.000000 7 N 2.262875 0.000000 8 N 4.441571 6.435652 0.000000 9 N 9.183857 11.271786 7.633104 0.000000 10 C 1.321727 1.358182 5.736817 9.957036 0.000000 11 C 2.203814 1.321808 5.670647 11.346444 2.086681 12 C 2.433195 3.602928 3.376505 10.051523 3.472307 13 C 3.300470 4.419447 2.972270 10.015779 4.295620 14 C 4.609961 5.902243 2.478146 10.052635 5.731077 15 C 5.742539 6.941950 3.172654 10.365052 6.789778 16 C 4.708978 6.432061 1.304747 8.894475 5.982421 17 C 6.024088 8.037134 2.306655 7.760792 7.340241 18 C 5.238465 7.367696 1.378609 6.862937 6.544657 19 C 8.249272 10.395420 6.487260 1.163064 9.107421 20 C 5.628111 7.868424 2.462858 5.393499 6.850908 21 C 6.538031 8.792292 3.732573 4.832375 7.715828 22 C 7.264143 9.515874 4.877800 3.510128 8.333793 23 C 7.193541 9.404983 5.090139 2.592299 8.170808 24 C 6.373741 8.543802 4.252008 3.511433 7.354055 25 C 5.539920 7.737844 2.871016 4.834140 6.654104 26 C 4.033761 4.385135 4.429253 11.351390 4.667879 27 C 4.410503 4.499257 5.185515 11.517954 4.796498 28 C 5.498625 5.081130 6.535058 12.831777 5.648385 29 C 6.191083 5.538911 7.210539 13.923305 6.322365 30 C 5.929516 5.442152 6.691982 13.795940 6.224795 31 C 4.919704 4.885088 5.366956 12.576428 5.447214 32 H 2.100819 2.150900 6.355508 9.658668 1.081856 33 H 3.232641 2.148794 6.166631 12.291538 3.146614 34 H 3.247195 5.033968 1.916718 8.167367 4.388974 35 H 5.086243 6.135699 3.322265 10.948822 6.145620 36 H 6.893202 8.925593 3.350540 7.716916 8.192973 37 H 6.903059 9.111450 4.073281 5.635858 8.104713 38 H 8.093160 10.325014 5.836139 3.492077 9.130507 39 H 6.636697 8.693837 4.891990 3.494868 7.497410 40 H 5.132511 7.224772 2.524712 5.648324 6.224380 41 H 4.199326 4.564557 4.928020 10.709435 4.598701 42 H 7.139662 6.266672 8.283675 14.924781 7.149335 43 H 6.725917 6.112029 7.453351 14.709299 6.993328 44 H 3.260679 3.958119 4.089057 10.982975 4.117751 45 H 2.519287 4.186327 2.765976 9.227467 3.748316 46 H 5.644310 6.975031 2.990952 9.638832 6.676215 47 H 6.640193 7.930155 3.470089 10.544167 7.749321 48 H 6.089317 6.953961 4.179879 11.327721 6.994903 11 12 13 14 15 11 C 0.000000 12 C 2.524565 0.000000 13 C 3.388764 1.554223 0.000000 14 C 4.798776 2.544559 1.566221 0.000000 15 C 5.898193 3.919106 2.563772 1.534438 0.000000 16 C 5.452665 2.969489 2.522874 1.504266 2.481318 17 C 7.212934 4.789299 4.818570 3.915603 4.673143 18 C 6.675767 4.387634 4.271682 3.671104 4.347228 19 C 10.383878 8.973931 8.931727 8.921169 9.263582 20 C 7.392171 5.369037 5.284861 4.934025 5.478672 21 C 8.379492 6.411736 6.530161 6.146770 6.769550 22 C 9.260303 7.492311 7.597161 7.345126 7.885390 23 C 9.265069 7.684525 7.632056 7.544231 7.934375 24 C 8.381313 6.840549 6.600803 6.599562 6.872622 25 C 7.403724 5.641597 5.345206 5.237463 5.562320 26 C 3.317133 2.518117 1.524993 2.537911 2.998430 27 C 3.741882 3.586785 2.534302 3.622929 3.665010 28 C 4.408543 4.728596 3.809564 4.770506 4.656853 29 C 4.714802 5.088782 4.354173 5.125963 5.095358 30 C 4.378865 4.399513 3.851637 4.424459 4.636263 31 C 3.683399 3.113873 2.564737 3.127734 3.616362 32 H 3.131471 4.458968 5.220927 6.634595 7.640523 33 H 1.081069 2.860235 3.594272 4.874963 5.921372 34 H 4.394280 2.661276 1.923746 2.476278 3.072548 35 H 4.912053 2.737923 2.169051 1.093480 2.154570 36 H 8.130967 5.747368 5.877872 4.951786 5.672251 37 H 8.619770 6.563953 6.821762 6.313123 7.047510 38 H 10.096168 8.353178 8.558797 8.276120 8.864132 39 H 8.632760 7.298034 6.942271 7.075436 7.214470 40 H 6.856748 5.154913 4.629074 4.613518 4.790566 41 H 4.029726 3.826517 2.725396 3.862852 3.818091 42 H 5.547665 6.136988 5.438046 6.176696 6.058998 43 H 5.024646 5.080451 4.701002 5.099553 5.348802 44 H 2.722204 1.091211 2.189401 2.814671 4.226144 45 H 3.300998 1.091336 2.177555 2.731169 4.177298 46 H 6.082136 4.225621 2.786890 2.169896 1.092406 47 H 6.849157 4.711692 3.515118 2.171809 1.093040 48 H 5.881390 4.241642 2.830940 2.174930 1.092708 16 17 18 19 20 16 C 0.000000 17 C 2.433321 0.000000 18 C 2.229695 1.371871 0.000000 19 C 7.740755 6.611450 5.699879 0.000000 20 C 3.597256 2.535839 1.469538 4.230436 0.000000 21 C 4.722831 3.029005 2.502969 3.717952 1.403073 22 C 5.979349 4.406671 3.774514 2.452439 2.424829 23 C 6.327855 5.207200 4.270653 1.429236 2.801201 24 C 5.545034 4.944347 3.764555 2.452855 2.425106 25 C 4.161400 3.763886 2.486768 3.718974 1.402459 26 C 3.865336 6.248179 5.757878 10.295889 6.765829 27 C 4.872882 7.237980 6.553767 10.527727 7.370428 28 C 6.127708 8.531068 7.906743 11.862534 8.750321 29 C 6.579259 8.992338 8.555217 12.914396 9.549922 30 C 5.874876 8.222852 7.968382 12.735884 9.099138 31 C 4.533495 6.861066 6.616157 11.495571 7.771082 32 H 6.766651 7.938109 7.054420 8.902604 7.150103 33 H 5.732908 7.627683 7.224647 11.299230 8.088717 34 H 2.431060 4.181524 3.166408 7.104314 3.778836 35 H 2.119283 4.263773 4.332874 9.803785 5.702936 36 H 3.492117 1.080562 2.215685 6.607513 2.940388 37 H 4.829218 2.742009 2.729825 4.583341 2.163138 38 H 6.866913 5.070020 4.648529 2.674750 3.408171 39 H 6.187050 5.883375 4.634019 2.675892 3.408471 40 H 3.783201 4.034594 2.687245 4.593216 2.152228 41 H 4.889329 7.133894 6.273799 9.762189 6.903709 42 H 7.643478 10.059035 9.631591 13.931793 10.620130 43 H 6.520704 8.784624 8.671305 13.631089 9.876851 44 H 3.383726 5.143327 5.012084 9.889193 6.133642 45 H 2.554145 3.924890 3.538967 8.136075 4.485795 46 H 2.767143 4.797978 4.189082 8.574512 5.085190 47 H 2.690779 4.482565 4.395142 9.433941 5.581217 48 H 3.436310 5.707172 5.403770 10.242324 6.526814 21 22 23 24 25 21 C 0.000000 22 C 1.385203 0.000000 23 C 2.411816 1.402741 0.000000 24 C 2.790074 2.427806 1.401745 0.000000 25 C 2.415414 2.790016 2.411793 1.386223 0.000000 26 C 8.038711 9.080450 9.035664 7.927231 6.716376 27 C 8.702540 9.610728 9.366153 8.144280 7.059324 28 C 10.085835 10.994172 10.725086 9.481184 8.420635 29 C 10.849305 11.857319 11.714449 10.524974 9.383033 30 C 10.333157 11.441167 11.461187 10.366245 9.135299 31 C 8.979326 10.111178 10.192693 9.150224 7.887615 32 H 7.922802 8.373466 8.107640 7.346591 6.837476 33 H 9.103551 10.068838 10.130475 9.229336 8.171965 34 H 5.108966 6.003737 5.850935 4.734184 3.541326 35 H 6.804335 8.074433 8.403728 7.546531 6.171365 36 H 2.932347 4.252801 5.275533 5.288163 4.291227 37 H 1.085076 2.133079 3.389864 3.874911 3.403885 38 H 2.147336 1.084662 2.159171 3.410175 3.874649 39 H 3.874844 3.410468 2.158383 1.084778 2.148391 40 H 3.397309 3.874184 3.395171 2.143039 1.084191 41 H 8.253288 9.046859 8.671149 7.397531 6.413875 42 H 11.926509 12.923485 12.751661 11.541542 10.421502 43 H 11.064672 12.224882 12.327787 11.278524 10.014889 44 H 7.098100 8.256956 8.570628 7.793885 6.557345 45 H 5.425996 6.527676 6.827932 6.109315 4.918582 46 H 6.442098 7.429287 7.308231 6.150777 4.920429 47 H 6.779024 7.935147 8.090049 7.124708 5.812738 48 H 7.832579 8.935469 8.935619 7.822563 6.540383 26 27 28 29 30 26 C 0.000000 27 C 1.395910 0.000000 28 C 2.410304 1.386701 0.000000 29 C 2.829280 2.430473 1.386428 0.000000 30 C 2.445868 2.787276 2.383030 1.391386 0.000000 31 C 1.396727 2.380961 2.724299 2.396730 1.385629 32 H 5.638289 5.629429 6.454819 7.218833 7.226498 33 H 3.163244 3.683950 4.097673 4.094862 3.621596 34 H 3.196219 3.611385 4.996522 5.879398 5.636228 35 H 2.765112 4.043005 5.001110 5.058355 4.105295 36 H 7.302315 8.314190 9.602142 10.032830 9.218689 37 H 8.341793 9.146907 10.517376 11.167272 10.526673 38 H 10.058667 10.634537 12.020278 12.854093 12.391837 39 H 8.150267 8.182500 9.464999 10.601109 10.584255 40 H 5.897483 6.123911 7.462364 8.473581 8.317787 41 H 2.147496 1.082750 2.148322 3.405875 3.869937 42 H 3.913246 3.406977 2.148860 1.084163 2.164793 43 H 3.413056 3.871190 3.380956 2.164689 1.084449 44 H 2.742011 3.991972 4.931932 4.989354 4.054716 45 H 3.462761 4.491335 5.717433 6.141307 5.436162 46 H 3.324128 3.653952 4.733635 5.438518 5.221746 47 H 4.007963 4.727078 5.638552 5.958997 5.404777 48 H 2.666614 3.192120 3.927453 4.234300 3.845796 31 32 33 34 35 31 C 0.000000 32 H 6.485882 0.000000 33 H 3.118427 4.162490 0.000000 34 H 4.435591 5.020110 4.971538 0.000000 35 H 2.833861 7.123859 4.783826 3.479599 0.000000 36 H 7.858928 8.741177 8.550637 5.223976 5.207011 37 H 9.149349 8.377478 9.278912 5.637150 6.817706 38 H 11.045731 9.127307 10.908414 7.027135 8.943015 39 H 9.445613 7.402233 9.505439 5.022527 8.084627 40 H 7.129650 6.475912 7.585987 2.757343 5.630159 41 H 3.369531 5.288580 4.240783 3.171408 4.523046 42 H 3.390734 8.002101 4.862025 6.933426 6.065332 43 H 2.136356 8.015608 4.126207 6.557514 4.577485 44 H 2.809093 5.155181 2.682099 3.643059 2.561365 45 H 4.107627 4.597734 3.789301 2.556659 3.021118 46 H 4.247833 7.419811 6.259213 2.651604 3.062893 47 H 4.427759 8.597277 6.840042 3.881778 2.513497 48 H 3.064318 7.889437 5.745007 3.746690 2.475770 36 37 38 39 40 36 H 0.000000 37 H 2.312876 0.000000 38 H 4.712847 2.457189 0.000000 39 H 6.302133 4.959649 4.305822 0.000000 40 H 4.763123 4.300683 4.958828 2.472910 0.000000 41 H 8.210930 8.808430 10.092380 7.334093 5.433718 42 H 11.095614 12.250381 13.925602 11.576189 9.491756 43 H 9.731312 11.175099 13.144390 11.548666 9.238912 44 H 6.034502 7.109524 9.064465 8.308946 6.115152 45 H 4.830491 5.527203 7.346022 6.681116 4.607132 46 H 5.808967 6.878079 8.454570 6.377217 4.041233 47 H 5.372692 6.965357 8.864416 7.543107 5.155838 48 H 6.703282 8.112592 9.924792 8.087694 5.702723 41 42 43 44 45 41 H 0.000000 42 H 4.291289 0.000000 43 H 4.953930 2.522943 0.000000 44 H 4.477061 5.989579 4.533643 0.000000 45 H 4.567112 7.200578 6.087145 1.772236 0.000000 46 H 3.494833 6.393030 6.056472 4.767275 4.408127 47 H 4.896583 6.872468 5.984035 4.909721 4.823196 48 H 3.556774 5.130745 4.542090 4.415795 4.737550 46 47 48 46 H 0.000000 47 H 1.775401 0.000000 48 H 1.774650 1.771091 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2295883 0.0722156 0.0655257 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2349721993 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-53453.chk" B after Tr= 0.000014 0.000007 -0.000011 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40649283. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1406. Iteration 1 A*A^-1 deviation from orthogonality is 2.65D-15 for 2429 2217. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 2807. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2422 590. Error on total polarization charges = 0.00935 SCF Done: E(RAPF) = -1794.20712089 A.U. after 4 cycles NFock= 4 Conv=0.28D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000041 0.000000219 0.000000054 2 9 0.000000163 0.000000860 0.000000437 3 9 -0.000000079 0.000000702 0.000000142 4 8 -0.000000080 0.000000149 -0.000000075 5 7 0.000000509 -0.000000161 0.000000505 6 7 0.000000251 -0.000000319 0.000000459 7 7 0.000000537 -0.000000193 0.000000631 8 7 0.000000001 -0.000000175 -0.000000136 9 7 -0.000000396 -0.000001669 -0.000000824 10 6 0.000000439 -0.000000441 0.000000471 11 6 0.000000432 0.000000145 0.000000615 12 6 0.000000358 0.000000248 0.000000364 13 6 0.000000100 0.000000141 0.000000240 14 6 -0.000000056 0.000000372 0.000000001 15 6 -0.000000308 0.000000623 -0.000000201 16 6 -0.000000220 0.000000264 -0.000000017 17 6 -0.000000084 -0.000000104 -0.000000214 18 6 -0.000000157 -0.000000191 -0.000000224 19 6 -0.000000470 -0.000001380 -0.000000825 20 6 -0.000000215 -0.000000533 -0.000000435 21 6 -0.000000209 -0.000000766 -0.000000391 22 6 -0.000000316 -0.000001026 -0.000000481 23 6 -0.000000233 -0.000001170 -0.000000592 24 6 -0.000000341 -0.000000902 -0.000000630 25 6 -0.000000346 -0.000000582 -0.000000510 26 6 0.000000146 0.000000517 0.000000242 27 6 0.000000067 0.000000466 0.000000093 28 6 0.000000063 0.000000770 0.000000055 29 6 0.000000137 0.000000952 0.000000427 30 6 0.000000209 0.000000992 0.000000469 31 6 0.000000177 0.000000840 0.000000183 32 1 0.000000506 -0.000000658 0.000000506 33 1 0.000000540 0.000000277 0.000000729 34 1 -0.000000091 -0.000000051 -0.000000139 35 1 0.000000051 0.000000591 0.000000176 36 1 -0.000000133 -0.000000181 -0.000000219 37 1 -0.000000101 -0.000000730 -0.000000273 38 1 -0.000000233 -0.000001209 -0.000000497 39 1 -0.000000415 -0.000000963 -0.000000723 40 1 -0.000000301 -0.000000467 -0.000000469 41 1 -0.000000053 0.000000293 0.000000026 42 1 0.000000157 0.000001132 0.000000426 43 1 0.000000300 0.000001176 0.000000581 44 1 0.000000344 0.000000261 0.000000550 45 1 0.000000250 -0.000000020 0.000000291 46 1 -0.000000300 0.000000434 -0.000000330 47 1 -0.000000317 0.000000691 -0.000000301 48 1 -0.000000238 0.000000778 -0.000000168 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001669 RMS 0.000000498 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000276 RMS 0.000000044 Search for a local minimum. Step number 189 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 189 DE= -2.14D-11 DEPred=-1.01D-11 R= 2.12D+00 Trust test= 2.12D+00 RLast= 6.47D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 -1 0 0 -1 0 -1 -1 -1 0 -1 0 0 0 -1 -1 0 ITU= -1 -1 0 0 -1 0 0 -1 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 ITU= 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 -1 -1 0 ITU= -1 -1 -1 -1 0 -1 0 0 -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 ITU= 0 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 Eigenvalues --- 0.00222 0.00286 0.00302 0.00402 0.00504 Eigenvalues --- 0.00813 0.00948 0.01268 0.01473 0.01637 Eigenvalues --- 0.01795 0.01929 0.02049 0.02068 0.02079 Eigenvalues --- 0.02129 0.02143 0.02154 0.02175 0.02186 Eigenvalues --- 0.02195 0.02202 0.02213 0.02229 0.02234 Eigenvalues --- 0.02255 0.02268 0.02290 0.02305 0.02413 Eigenvalues --- 0.02476 0.02502 0.03123 0.04586 0.04694 Eigenvalues --- 0.04884 0.05088 0.05497 0.05563 0.05582 Eigenvalues --- 0.05801 0.06104 0.06284 0.06627 0.07318 Eigenvalues --- 0.07400 0.08459 0.08638 0.09900 0.12600 Eigenvalues --- 0.15078 0.15507 0.15784 0.15944 0.15959 Eigenvalues --- 0.15994 0.16001 0.16002 0.16011 0.16021 Eigenvalues --- 0.16026 0.16121 0.16191 0.16967 0.18637 Eigenvalues --- 0.19119 0.19349 0.20690 0.21998 0.22062 Eigenvalues --- 0.22355 0.22818 0.23015 0.23409 0.23760 Eigenvalues --- 0.23982 0.24477 0.24678 0.24852 0.24981 Eigenvalues --- 0.25087 0.25173 0.25808 0.26404 0.26583 Eigenvalues --- 0.27226 0.28521 0.29405 0.30088 0.31096 Eigenvalues --- 0.32188 0.33623 0.34445 0.34502 0.34532 Eigenvalues --- 0.34671 0.34741 0.34816 0.34997 0.35354 Eigenvalues --- 0.35415 0.35439 0.35466 0.35496 0.35577 Eigenvalues --- 0.35686 0.35982 0.36126 0.36543 0.37110 Eigenvalues --- 0.39627 0.40892 0.41299 0.42137 0.42340 Eigenvalues --- 0.42872 0.44216 0.45320 0.45568 0.46570 Eigenvalues --- 0.46785 0.46879 0.47225 0.47366 0.47549 Eigenvalues --- 0.47935 0.48504 0.49181 0.51298 0.51475 Eigenvalues --- 0.52637 0.53756 0.54057 0.56218 0.59269 Eigenvalues --- 0.65091 0.67583 1.26679 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 189 188 187 186 185 184 183 182 181 180 RFO step: Lambda=-2.20507840D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.21648125D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001322 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28399 -0.00000 0.00000 -0.00000 -0.00000 3.28399 R2 3.24078 -0.00000 0.00000 -0.00000 -0.00000 3.24078 R3 2.56039 0.00000 0.00000 0.00000 0.00000 2.56040 R4 2.54003 -0.00000 0.00000 -0.00000 -0.00000 2.54003 R5 2.65202 -0.00000 0.00000 -0.00000 -0.00000 2.65202 R6 1.84701 -0.00000 0.00000 -0.00000 -0.00000 1.84701 R7 2.55187 -0.00000 0.00000 -0.00000 -0.00000 2.55187 R8 2.54375 0.00000 0.00000 0.00000 0.00000 2.54375 R9 2.73198 -0.00000 0.00000 -0.00000 -0.00000 2.73198 R10 2.49770 -0.00000 0.00000 0.00000 0.00000 2.49770 R11 2.56659 0.00000 0.00000 0.00000 0.00000 2.56659 R12 2.49785 -0.00000 0.00000 -0.00000 -0.00000 2.49785 R13 2.46561 0.00000 0.00000 0.00000 0.00000 2.46561 R14 2.60519 -0.00000 0.00000 -0.00000 -0.00000 2.60519 R15 2.19787 0.00000 0.00000 0.00000 0.00000 2.19787 R16 2.04441 0.00000 0.00000 0.00000 0.00000 2.04441 R17 2.04293 -0.00000 0.00000 -0.00000 -0.00000 2.04293 R18 2.93706 0.00000 0.00000 0.00000 0.00000 2.93706 R19 2.06209 -0.00000 0.00000 -0.00000 -0.00000 2.06209 R20 2.06233 -0.00000 0.00000 -0.00000 -0.00000 2.06233 R21 2.95973 0.00000 0.00000 0.00000 0.00000 2.95973 R22 2.88182 0.00000 0.00000 0.00000 0.00000 2.88182 R23 2.89967 0.00000 0.00000 0.00000 0.00000 2.89967 R24 2.84265 0.00000 0.00000 0.00000 0.00000 2.84265 R25 2.06638 -0.00000 0.00000 -0.00000 -0.00000 2.06638 R26 2.06435 0.00000 0.00000 0.00000 0.00000 2.06435 R27 2.06555 -0.00000 0.00000 -0.00000 -0.00000 2.06555 R28 2.06492 0.00000 0.00000 0.00000 0.00000 2.06492 R29 2.59246 -0.00000 0.00000 0.00000 0.00000 2.59246 R30 2.04197 -0.00000 0.00000 -0.00000 -0.00000 2.04197 R31 2.77702 -0.00000 0.00000 -0.00000 -0.00000 2.77702 R32 2.70086 -0.00000 0.00000 -0.00000 -0.00000 2.70086 R33 2.65142 0.00000 0.00000 0.00000 0.00000 2.65142 R34 2.65026 -0.00000 0.00000 -0.00000 -0.00000 2.65026 R35 2.61765 -0.00000 0.00000 -0.00000 -0.00000 2.61765 R36 2.05050 -0.00000 0.00000 -0.00000 -0.00000 2.05050 R37 2.65080 0.00000 0.00000 0.00000 0.00000 2.65080 R38 2.04971 0.00000 0.00000 0.00000 0.00000 2.04971 R39 2.64891 0.00000 0.00000 -0.00000 -0.00000 2.64891 R40 2.61958 0.00000 0.00000 0.00000 0.00000 2.61958 R41 2.04993 0.00000 0.00000 0.00000 0.00000 2.04993 R42 2.04882 -0.00000 0.00000 -0.00000 -0.00000 2.04882 R43 2.63789 0.00000 0.00000 0.00000 0.00000 2.63789 R44 2.63943 0.00000 0.00000 0.00000 0.00000 2.63943 R45 2.62049 0.00000 0.00000 0.00000 0.00000 2.62049 R46 2.04610 0.00000 0.00000 0.00000 0.00000 2.04610 R47 2.61997 -0.00000 0.00000 -0.00000 -0.00000 2.61997 R48 2.62934 -0.00000 0.00000 -0.00000 -0.00000 2.62934 R49 2.04877 -0.00000 0.00000 -0.00000 -0.00000 2.04877 R50 2.61846 -0.00000 0.00000 -0.00000 -0.00000 2.61846 R51 2.04931 -0.00000 0.00000 -0.00000 -0.00000 2.04931 A1 1.56409 -0.00000 0.00000 -0.00000 -0.00000 1.56409 A2 1.85758 -0.00000 0.00000 -0.00000 -0.00000 1.85758 A3 1.91338 0.00000 0.00000 0.00000 0.00000 1.91338 A4 2.11061 -0.00000 0.00000 -0.00000 -0.00000 2.11061 A5 2.25878 -0.00000 0.00000 -0.00000 -0.00000 2.25878 A6 1.78734 -0.00000 0.00000 -0.00000 -0.00000 1.78733 A7 1.78476 -0.00000 0.00000 0.00000 0.00000 1.78476 A8 1.96107 -0.00000 0.00000 -0.00000 -0.00000 1.96107 A9 2.01072 0.00000 0.00000 0.00000 0.00000 2.01072 A10 2.12132 -0.00000 0.00000 -0.00000 -0.00000 2.12132 A11 2.15113 -0.00000 0.00000 0.00000 0.00000 2.15113 A12 1.92858 -0.00000 0.00000 -0.00000 -0.00000 1.92858 A13 2.14607 0.00000 0.00000 0.00000 0.00000 2.14607 A14 2.20848 0.00000 0.00000 0.00000 0.00000 2.20848 A15 1.96939 -0.00000 0.00000 -0.00000 -0.00000 1.96939 A16 1.89858 0.00000 0.00000 0.00000 0.00000 1.89858 A17 1.85784 0.00000 0.00000 -0.00000 -0.00000 1.85784 A18 1.92835 0.00000 0.00000 0.00000 0.00000 1.92835 A19 1.91199 0.00000 0.00000 -0.00000 -0.00000 1.91199 A20 1.89515 -0.00000 0.00000 -0.00000 -0.00000 1.89515 A21 1.91794 -0.00000 0.00000 -0.00000 -0.00000 1.91794 A22 1.92584 -0.00000 0.00000 0.00000 0.00000 1.92584 A23 1.87165 -0.00000 0.00000 -0.00000 -0.00000 1.87164 A24 1.90699 0.00000 0.00000 0.00000 0.00000 1.90699 A25 1.91502 0.00000 0.00000 0.00000 0.00000 1.91502 A26 1.92623 0.00000 0.00000 0.00000 0.00000 1.92623 A27 1.94689 -0.00000 0.00000 -0.00000 -0.00000 1.94689 A28 1.92833 0.00000 0.00000 0.00000 0.00000 1.92833 A29 1.88421 0.00000 0.00000 -0.00000 -0.00000 1.88421 A30 1.91082 0.00000 0.00000 -0.00000 -0.00000 1.91082 A31 1.90224 0.00000 0.00000 0.00000 0.00000 1.90224 A32 1.89015 -0.00000 0.00000 -0.00000 -0.00000 1.89015 A33 1.92431 -0.00000 0.00000 -0.00000 -0.00000 1.92431 A34 1.92629 0.00000 0.00000 0.00000 0.00000 1.92629 A35 1.93095 0.00000 0.00000 0.00000 0.00000 1.93096 A36 1.89643 0.00000 0.00000 -0.00000 -0.00000 1.89643 A37 1.89567 -0.00000 0.00000 -0.00000 -0.00000 1.89567 A38 1.88930 -0.00000 0.00000 -0.00000 -0.00000 1.88930 A39 1.98177 0.00000 0.00000 0.00000 0.00000 1.98177 A40 2.14274 0.00000 0.00000 0.00000 0.00000 2.14274 A41 2.15838 -0.00000 0.00000 -0.00000 -0.00000 2.15838 A42 1.92822 0.00000 0.00000 0.00000 0.00000 1.92822 A43 2.10590 -0.00000 0.00000 -0.00000 -0.00000 2.10590 A44 2.24879 0.00000 0.00000 0.00000 0.00000 2.24879 A45 1.98955 0.00000 0.00000 -0.00000 -0.00000 1.98955 A46 2.08860 -0.00000 0.00000 -0.00000 -0.00000 2.08860 A47 2.20493 0.00000 0.00000 0.00000 0.00000 2.20493 A48 2.11548 -0.00000 0.00000 -0.00000 -0.00000 2.11548 A49 2.09345 0.00000 0.00000 0.00000 0.00000 2.09345 A50 2.07426 0.00000 0.00000 -0.00000 -0.00000 2.07426 A51 2.10897 0.00000 0.00000 0.00000 0.00000 2.10897 A52 2.09847 0.00000 0.00000 0.00000 0.00000 2.09847 A53 2.07560 -0.00000 0.00000 -0.00000 -0.00000 2.07560 A54 2.09063 -0.00000 0.00000 0.00000 0.00000 2.09063 A55 2.09951 -0.00000 0.00000 -0.00000 -0.00000 2.09951 A56 2.09301 0.00000 0.00000 0.00000 0.00000 2.09301 A57 2.09417 0.00000 0.00000 0.00000 0.00000 2.09417 A58 2.09597 0.00000 0.00000 0.00000 0.00000 2.09597 A59 2.09304 -0.00000 0.00000 -0.00000 -0.00000 2.09304 A60 2.09057 0.00000 0.00000 0.00000 0.00000 2.09057 A61 2.09303 0.00000 0.00000 0.00000 0.00000 2.09303 A62 2.09958 -0.00000 0.00000 -0.00000 -0.00000 2.09958 A63 2.10886 0.00000 0.00000 0.00000 0.00000 2.10886 A64 2.08274 0.00000 0.00000 0.00000 0.00000 2.08274 A65 2.09156 -0.00000 0.00000 -0.00000 -0.00000 2.09156 A66 2.09976 -0.00000 0.00000 -0.00000 -0.00000 2.09976 A67 2.14152 0.00000 0.00000 0.00000 0.00000 2.14152 A68 2.04182 -0.00000 0.00000 -0.00000 -0.00000 2.04182 A69 2.09510 0.00000 0.00000 0.00000 0.00000 2.09510 A70 2.08655 -0.00000 0.00000 -0.00000 -0.00000 2.08655 A71 2.10154 0.00000 0.00000 0.00000 0.00000 2.10154 A72 2.07013 -0.00000 0.00000 -0.00000 -0.00000 2.07013 A73 2.07623 0.00000 0.00000 0.00000 0.00000 2.07623 A74 2.13682 -0.00000 0.00000 -0.00000 -0.00000 2.13682 A75 2.06226 0.00000 0.00000 0.00000 0.00000 2.06226 A76 2.10090 -0.00000 0.00000 -0.00000 -0.00000 2.10090 A77 2.12003 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0.00000 -0.00285 D11 -3.13384 0.00000 0.00000 0.00000 0.00000 -3.13384 D12 -3.11304 0.00000 0.00000 0.00000 0.00000 -3.11304 D13 0.03915 0.00000 0.00000 0.00000 0.00000 0.03915 D14 -1.56341 0.00000 0.00000 -0.00000 -0.00000 -1.56341 D15 2.57340 -0.00000 0.00000 -0.00000 -0.00000 2.57340 D16 0.53431 -0.00000 0.00000 -0.00000 -0.00000 0.53431 D17 1.54370 0.00000 0.00000 -0.00000 -0.00000 1.54370 D18 -0.60267 -0.00000 0.00000 -0.00000 -0.00000 -0.60267 D19 -2.64176 -0.00000 0.00000 -0.00000 -0.00000 -2.64176 D20 -0.00034 0.00000 0.00000 0.00000 0.00000 -0.00034 D21 3.13367 0.00000 0.00000 0.00000 0.00000 3.13368 D22 -0.00129 -0.00000 0.00000 -0.00000 -0.00000 -0.00129 D23 -3.13516 -0.00000 0.00000 -0.00000 -0.00000 -3.13516 D24 0.00243 -0.00000 0.00000 -0.00000 -0.00000 0.00243 D25 3.13295 0.00000 0.00000 0.00000 0.00000 3.13295 D26 -0.00822 0.00000 0.00000 -0.00000 -0.00000 -0.00822 D27 -3.12400 0.00000 0.00000 0.00000 0.00000 -3.12400 D28 0.01375 0.00000 0.00000 0.00000 0.00000 0.01375 D29 3.14111 0.00000 0.00000 0.00000 0.00000 3.14111 D30 0.92107 -0.00000 0.00000 0.00000 0.00000 0.92107 D31 3.03642 -0.00000 0.00000 0.00000 0.00000 3.03642 D32 -1.13276 0.00000 0.00000 0.00000 0.00000 -1.13276 D33 3.05077 -0.00000 0.00000 0.00000 0.00000 3.05077 D34 -1.11706 -0.00000 0.00000 0.00000 0.00000 -1.11706 D35 0.99694 0.00000 0.00000 0.00000 0.00000 0.99694 D36 -1.14529 -0.00000 0.00000 0.00000 0.00000 -1.14529 D37 0.97006 -0.00000 0.00000 0.00000 0.00000 0.97006 D38 3.08406 0.00000 0.00000 0.00000 0.00000 3.08406 D39 -1.05488 0.00000 0.00000 -0.00000 -0.00000 -1.05488 D40 1.07487 0.00000 0.00000 -0.00000 -0.00000 1.07487 D41 3.13880 0.00000 0.00000 -0.00000 -0.00000 3.13880 D42 3.11775 0.00000 0.00000 0.00000 0.00000 3.11775 D43 -1.03568 0.00000 0.00000 0.00000 0.00000 -1.03568 D44 1.02825 0.00000 0.00000 0.00000 0.00000 1.02825 D45 1.01057 -0.00000 0.00000 -0.00000 -0.00000 1.01057 D46 3.14033 -0.00000 0.00000 -0.00000 -0.00000 3.14033 D47 -1.07893 -0.00000 0.00000 -0.00000 -0.00000 -1.07893 D48 -0.01249 0.00000 0.00000 -0.00000 -0.00000 -0.01249 D49 -3.14008 0.00000 0.00000 -0.00000 -0.00000 -3.14008 D50 2.06998 -0.00000 0.00000 -0.00000 -0.00000 2.06998 D51 -1.05761 -0.00000 0.00000 -0.00000 -0.00000 -1.05761 D52 -2.11083 0.00000 0.00000 -0.00000 -0.00000 -2.11083 D53 1.04477 0.00000 0.00000 -0.00000 -0.00000 1.04477 D54 1.00718 -0.00000 0.00000 -0.00000 -0.00000 1.00718 D55 3.10242 -0.00000 0.00000 -0.00000 -0.00000 3.10242 D56 -1.09013 -0.00000 0.00000 -0.00000 -0.00000 -1.09013 D57 -1.13264 -0.00000 0.00000 -0.00000 -0.00000 -1.13264 D58 0.96261 -0.00000 0.00000 -0.00000 -0.00000 0.96261 D59 3.05324 0.00000 0.00000 -0.00000 -0.00000 3.05324 D60 3.08600 0.00000 0.00000 -0.00000 -0.00000 3.08599 D61 -1.10194 0.00000 0.00000 -0.00000 -0.00000 -1.10194 D62 0.98869 0.00000 0.00000 -0.00000 -0.00000 0.98869 D63 2.36177 0.00000 0.00000 0.00001 0.00001 2.36178 D64 -0.80795 0.00000 0.00000 0.00000 0.00000 -0.80795 D65 -1.77058 0.00000 0.00000 0.00001 0.00001 -1.77057 D66 1.34288 0.00000 0.00000 0.00000 0.00000 1.34288 D67 0.30148 0.00000 0.00000 0.00001 0.00001 0.30148 D68 -2.86825 0.00000 0.00000 0.00000 0.00000 -2.86825 D69 -0.01286 -0.00000 0.00000 -0.00000 -0.00000 -0.01286 D70 -3.13910 -0.00000 0.00000 -0.00000 -0.00000 -3.13910 D71 3.10336 -0.00000 0.00000 0.00000 0.00000 3.10336 D72 -0.02288 0.00000 0.00000 0.00000 0.00000 -0.02288 D73 2.86911 0.00000 0.00000 0.00002 0.00002 2.86913 D74 -0.27393 0.00000 0.00000 0.00002 0.00002 -0.27391 D75 -0.28862 0.00000 0.00000 0.00002 0.00002 -0.28861 D76 2.85152 0.00000 0.00000 0.00002 0.00002 2.85154 D77 3.12972 0.00000 0.00000 0.00000 0.00000 3.12972 D78 -0.03088 0.00000 0.00000 0.00000 0.00000 -0.03088 D79 -0.01044 -0.00000 0.00000 0.00000 0.00000 -0.01044 D80 3.11215 0.00000 0.00000 0.00000 0.00000 3.11215 D81 -3.13286 -0.00000 0.00000 -0.00000 -0.00000 -3.13286 D82 0.00039 -0.00000 0.00000 -0.00000 -0.00000 0.00039 D83 0.00732 -0.00000 0.00000 -0.00000 -0.00000 0.00732 D84 3.14057 0.00000 0.00000 -0.00000 -0.00000 3.14057 D85 0.00632 0.00000 0.00000 -0.00000 -0.00000 0.00632 D86 3.13841 0.00000 0.00000 -0.00000 -0.00000 3.13841 D87 -3.11651 0.00000 0.00000 -0.00000 -0.00000 -3.11651 D88 0.01558 -0.00000 0.00000 -0.00000 -0.00000 0.01558 D89 3.13927 -0.00000 0.00000 -0.00000 -0.00000 3.13927 D90 0.00104 -0.00000 0.00000 -0.00000 -0.00000 0.00104 D91 0.00714 -0.00000 0.00000 -0.00000 -0.00000 0.00714 D92 -3.13109 -0.00000 0.00000 -0.00000 -0.00000 -3.13109 D93 3.14085 0.00000 0.00000 0.00000 0.00000 3.14085 D94 0.00279 -0.00000 0.00000 0.00000 0.00000 0.00279 D95 -0.00411 -0.00000 0.00000 0.00000 0.00000 -0.00411 D96 3.14101 -0.00000 0.00000 0.00000 0.00000 3.14101 D97 -0.00013 0.00000 0.00000 0.00000 0.00000 -0.00013 D98 -3.13335 -0.00000 0.00000 0.00000 0.00000 -3.13335 D99 3.13792 0.00000 0.00000 0.00000 0.00000 3.13792 D100 0.00470 -0.00000 0.00000 0.00000 0.00000 0.00470 D101 -3.12829 0.00000 0.00000 0.00000 0.00000 -3.12829 D102 0.01275 0.00000 0.00000 0.00000 0.00000 0.01275 D103 0.00008 0.00000 0.00000 0.00000 0.00000 0.00008 D104 3.14111 0.00000 0.00000 0.00000 0.00000 3.14111 D105 -0.01083 -0.00000 0.00000 -0.00000 -0.00000 -0.01083 D106 3.12856 -0.00000 0.00000 -0.00000 -0.00000 3.12856 D107 -3.13885 -0.00000 0.00000 -0.00000 -0.00000 -3.13886 D108 0.00054 -0.00000 0.00000 -0.00000 -0.00000 0.00054 D109 3.14109 0.00000 0.00000 0.00000 0.00000 3.14109 D110 -0.00063 -0.00000 0.00000 -0.00000 -0.00000 -0.00063 D111 0.00006 0.00000 0.00000 0.00000 0.00000 0.00006 D112 3.14153 -0.00000 0.00000 0.00000 0.00000 3.14153 D113 -3.14116 -0.00000 0.00000 -0.00000 -0.00000 -3.14116 D114 0.00016 -0.00000 0.00000 -0.00000 -0.00000 0.00016 D115 0.00055 -0.00000 0.00000 -0.00000 -0.00000 0.00055 D116 -3.14131 -0.00000 0.00000 -0.00000 -0.00000 -3.14131 D117 0.00006 0.00000 0.00000 0.00000 0.00000 0.00006 D118 -3.14080 0.00000 0.00000 0.00000 0.00000 -3.14080 D119 -3.14126 -0.00000 0.00000 0.00000 0.00000 -3.14126 D120 0.00106 -0.00000 0.00000 0.00000 0.00000 0.00106 D121 3.13882 0.00000 0.00000 0.00000 0.00000 3.13882 D122 -0.00061 0.00000 0.00000 0.00000 0.00000 -0.00061 D123 -0.00349 0.00000 0.00000 0.00000 0.00000 -0.00349 D124 3.14026 0.00000 0.00000 0.00000 0.00000 3.14026 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=-4.232919D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965006 7.977804 6.696179 2 9 0 -2.000555 10.814036 2.790446 3 9 0 2.384591 9.355873 -0.047432 4 8 0 1.084285 8.430107 4.473323 5 7 0 1.112235 11.209730 5.093614 6 7 0 2.117112 10.937275 5.953586 7 7 0 2.694602 12.634668 4.573018 8 7 0 -0.488045 7.380430 6.491699 9 7 0 3.764725 4.202470 11.976112 10 6 0 3.038857 11.816496 5.600997 11 6 0 1.474420 12.219245 4.280177 12 6 0 -0.110567 10.438700 5.111384 13 6 0 -0.053999 9.196426 4.179093 14 6 0 -1.351653 8.342117 4.377332 15 6 0 -1.365908 7.116379 3.454369 16 6 0 -1.473552 7.894172 5.808172 17 6 0 -2.183211 7.277919 8.052647 18 6 0 -0.863215 7.031636 7.771603 19 6 0 2.980869 4.684907 11.265098 20 6 0 0.124510 6.436284 8.682369 21 6 0 -0.109845 6.366558 10.063973 22 6 0 0.820458 5.791098 10.913779 23 6 0 2.016713 5.277023 10.391876 24 6 0 2.266431 5.348598 9.014412 25 6 0 1.326448 5.923443 8.173223 26 6 0 0.067773 9.647530 2.727445 27 6 0 1.184455 9.289982 1.969985 28 6 0 1.297012 9.716447 0.655299 29 6 0 0.330566 10.498859 0.042114 30 6 0 -0.788110 10.862855 0.785097 31 6 0 -0.898399 10.436320 2.098821 32 1 0 3.991818 11.872385 6.110068 33 1 0 0.826380 12.616672 3.511537 34 1 0 0.907645 7.989445 5.327673 35 1 0 -2.211412 8.975231 4.141368 36 1 0 -2.733405 7.070021 8.959112 37 1 0 -1.019840 6.780945 10.485377 38 1 0 0.631563 5.744506 11.980850 39 1 0 3.191771 4.951537 8.610889 40 1 0 1.515267 5.972368 7.106722 41 1 0 1.959305 8.679499 2.416377 42 1 0 0.452554 10.813418 -0.988216 43 1 0 -1.576567 11.472912 0.358252 44 1 0 -0.940309 11.089425 4.830621 45 1 0 -0.256494 10.114575 6.143208 46 1 0 -0.483927 6.497377 3.634077 47 1 0 -2.259254 6.513442 3.636410 48 1 0 -1.368448 7.423870 2.405821 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.922309 0.000000 3 F 8.717428 5.423033 0.000000 4 O 4.641382 4.246343 4.794274 0.000000 5 N 5.444029 3.892380 5.611241 2.848130 0.000000 6 N 5.927718 5.193825 6.211650 3.089304 1.350393 7 N 7.630554 5.341981 5.674078 4.503487 2.192111 8 N 2.556170 5.270352 7.410442 2.765481 4.379392 9 N 9.349873 12.701485 13.154009 9.019397 10.173798 10 C 7.209809 5.856603 6.195763 4.069352 2.082660 11 C 6.598135 4.033529 5.268349 3.814062 1.346097 12 C 4.088448 3.016568 5.831955 2.422651 1.445700 13 C 4.036672 2.886881 4.882178 1.403391 2.499969 14 C 2.848277 3.008266 5.879265 2.439416 3.847987 15 C 3.715979 3.810018 5.598588 2.961013 5.058047 16 C 1.737810 4.232022 7.163095 2.934549 4.264952 17 C 1.714949 6.342574 9.528588 4.981529 5.922414 18 C 2.543481 6.357045 8.779956 4.077638 5.341395 19 C 8.189727 11.584495 12.253441 7.984470 9.173458 20 C 3.983259 7.641686 9.478470 4.755267 6.053144 21 C 4.700010 8.732642 10.835069 6.077791 7.046578 22 C 6.074502 9.958743 11.631951 6.965159 7.957451 23 C 6.765347 10.226372 11.213898 6.770571 8.005415 24 C 6.297211 9.317507 9.909048 5.613791 7.145467 25 C 4.981831 7.997571 8.971088 4.475631 6.121659 26 C 5.266553 2.375434 3.626658 2.358708 3.021610 27 C 6.424699 3.624940 2.348326 2.648796 3.667112 28 C 7.594729 4.078909 1.344125 4.034505 4.686436 29 C 7.841753 3.617567 2.352329 4.948075 5.160814 30 C 6.928440 2.343892 3.609727 4.798660 4.721754 31 C 5.608107 1.354903 4.068389 3.687030 3.689119 32 H 7.994291 6.931705 6.843305 4.793950 3.124786 33 H 6.784958 3.429436 5.072188 4.303356 2.136391 34 H 4.107356 4.782620 5.739359 0.977393 3.235255 35 H 2.844261 2.291431 6.230103 3.356930 4.116600 36 H 2.449199 7.253079 10.608338 6.045403 6.846037 37 H 4.424270 8.742974 11.364879 6.579656 7.295957 38 H 6.771313 10.820891 12.680482 7.986261 8.805324 39 H 7.122522 9.757392 9.747627 5.801845 7.474000 40 H 4.925766 7.377872 7.961517 3.627812 5.625389 41 H 6.561854 4.514052 2.590116 2.249197 3.779841 42 H 8.875266 4.505112 2.596590 5.992301 6.130327 43 H 7.369726 2.555279 4.509679 5.768241 5.451842 44 H 4.154742 2.315659 6.152688 3.361341 2.072819 45 H 3.493938 3.843437 6.773107 2.724635 2.043143 46 H 4.209975 4.652464 5.472924 2.626608 5.185003 47 H 3.464769 4.390636 6.573842 3.943764 5.962005 48 H 4.611184 3.469975 4.882252 3.361991 5.264101 6 7 8 9 10 6 N 0.000000 7 N 2.262876 0.000000 8 N 4.441571 6.435650 0.000000 9 N 9.183847 11.271776 7.633104 0.000000 10 C 1.321727 1.358182 5.736816 9.957025 0.000000 11 C 2.203814 1.321808 5.670646 11.346435 2.086681 12 C 2.433194 3.602927 3.376503 10.051515 3.472307 13 C 3.300470 4.419445 2.972269 10.015775 4.295618 14 C 4.609962 5.902242 2.478146 10.052635 5.731077 15 C 5.742540 6.941947 3.172656 10.365055 6.789777 16 C 4.708980 6.432062 1.304747 8.894476 5.982423 17 C 6.024096 8.037141 2.306654 7.760793 7.340250 18 C 5.238469 7.367698 1.378609 6.862937 6.544661 19 C 8.249263 10.395412 6.487260 1.163064 9.107412 20 C 5.628111 7.868424 2.462858 5.393499 6.850908 21 C 6.538048 8.792310 3.732574 4.832375 7.715848 22 C 7.264156 9.515888 4.877801 3.510128 8.333808 23 C 7.193535 9.404977 5.090139 2.592299 8.170802 24 C 6.373716 8.543777 4.252006 3.511433 7.354029 25 C 5.539897 7.737821 2.871014 4.834140 6.654079 26 C 4.033760 4.385130 4.429253 11.351386 4.667875 27 C 4.410499 4.499250 5.185513 11.517949 4.796492 28 C 5.498621 5.081122 6.535057 12.831772 5.648377 29 C 6.191079 5.538903 7.210539 13.923300 6.322357 30 C 5.929514 5.442146 6.691983 13.795937 6.224790 31 C 4.919703 4.885084 5.366957 12.576426 5.447211 32 H 2.100819 2.150900 6.355507 9.658656 1.081856 33 H 3.232641 2.148794 6.166629 12.291529 3.146614 34 H 3.247195 5.033966 1.916718 8.167364 4.388973 35 H 5.086244 6.135697 3.322264 10.948821 6.145619 36 H 6.893211 8.925602 3.350540 7.716919 8.192983 37 H 6.903092 9.111484 4.073285 5.635858 8.104749 38 H 8.093183 10.325039 5.836141 3.492077 9.130533 39 H 6.636657 8.693796 4.891987 3.494869 7.497366 40 H 5.132469 7.224731 2.524708 5.648324 6.224336 41 H 4.199322 4.564551 4.928018 10.709429 4.598694 42 H 7.139658 6.266662 8.283675 14.924776 7.149326 43 H 6.725915 6.112022 7.453352 14.709297 6.993323 44 H 3.260679 3.958120 4.089054 10.982965 4.117751 45 H 2.519286 4.186327 2.765973 9.227457 3.748316 46 H 5.644309 6.975027 2.990954 9.638837 6.676212 47 H 6.640194 7.930153 3.470090 10.544171 7.749320 48 H 6.089317 6.953959 4.179881 11.327726 6.994902 11 12 13 14 15 11 C 0.000000 12 C 2.524565 0.000000 13 C 3.388763 1.554224 0.000000 14 C 4.798775 2.544560 1.566221 0.000000 15 C 5.898191 3.919107 2.563772 1.534438 0.000000 16 C 5.452666 2.969490 2.522874 1.504267 2.481318 17 C 7.212940 4.789303 4.818572 3.915603 4.673140 18 C 6.675768 4.387634 4.271683 3.671104 4.347228 19 C 10.383870 8.973924 8.931724 8.921169 9.263585 20 C 7.392170 5.369034 5.284860 4.934025 5.478673 21 C 8.379507 6.411746 6.530167 6.146772 6.769549 22 C 9.260314 7.492316 7.597165 7.345128 7.885389 23 C 9.265063 7.684519 7.632053 7.544231 7.934378 24 C 8.381292 6.840533 6.600794 6.599560 6.872628 25 C 7.403704 5.641580 5.345196 5.237461 5.562325 26 C 3.317130 2.518118 1.524994 2.537912 2.998430 27 C 3.741878 3.586785 2.534301 3.622929 3.665010 28 C 4.408538 4.728596 3.809564 4.770507 4.656854 29 C 4.714797 5.088783 4.354173 5.125965 5.095359 30 C 4.378860 4.399515 3.851638 4.424461 4.636265 31 C 3.683396 3.113875 2.564738 3.127736 3.616363 32 H 3.131471 4.458967 5.220925 6.634595 7.640521 33 H 1.081069 2.860235 3.594271 4.874961 5.921370 34 H 4.394278 2.661275 1.923745 2.476278 3.072549 35 H 4.912052 2.737923 2.169051 1.093480 2.154571 36 H 8.130974 5.747373 5.877873 4.951785 5.672247 37 H 8.619800 6.563974 6.821775 6.313127 7.047507 38 H 10.096188 8.353189 8.558805 8.276123 8.864130 39 H 8.632725 7.298009 6.942256 7.075432 7.214477 40 H 6.856712 5.154884 4.629056 4.613514 4.790576 41 H 4.029722 3.826516 2.725395 3.862851 3.818091 42 H 5.547659 6.136989 5.438046 6.176698 6.058999 43 H 5.024642 5.080454 4.701003 5.099555 5.348803 44 H 2.722205 1.091211 2.189402 2.814671 4.226144 45 H 3.300998 1.091336 2.177555 2.731171 4.177299 46 H 6.082133 4.225620 2.786889 2.169895 1.092406 47 H 6.849156 4.711693 3.515118 2.171810 1.093040 48 H 5.881388 4.241644 2.830941 2.174930 1.092708 16 17 18 19 20 16 C 0.000000 17 C 2.433321 0.000000 18 C 2.229695 1.371871 0.000000 19 C 7.740755 6.611450 5.699880 0.000000 20 C 3.597256 2.535839 1.469538 4.230437 0.000000 21 C 4.722832 3.029003 2.502969 3.717952 1.403073 22 C 5.979349 4.406670 3.774514 2.452440 2.424829 23 C 6.327856 5.207201 4.270654 1.429236 2.801202 24 C 5.545033 4.944349 3.764555 2.452855 2.425106 25 C 4.161399 3.763888 2.486768 3.718974 1.402459 26 C 3.865337 6.248180 5.757879 10.295886 6.765828 27 C 4.872881 7.237980 6.553767 10.527723 7.370426 28 C 6.127709 8.531068 7.906742 11.862530 8.750319 29 C 6.579260 8.992340 8.555218 12.914392 9.549921 30 C 5.874879 8.222856 7.968384 12.735881 9.099138 31 C 4.533498 6.861070 6.616159 11.495569 7.771083 32 H 6.766653 7.938118 7.054424 8.902595 7.150104 33 H 5.732908 7.627687 7.224647 11.299223 8.088716 34 H 2.431061 4.181524 3.166408 7.104312 3.778835 35 H 2.119283 4.263773 4.332874 9.803784 5.702935 36 H 3.492116 1.080562 2.215685 6.607516 2.940389 37 H 4.829221 2.742005 2.729825 4.583341 2.163138 38 H 6.866915 5.070018 4.648529 2.674751 3.408171 39 H 6.187048 5.883377 4.634019 2.675892 3.408471 40 H 3.783200 4.034598 2.687246 4.593216 2.152228 41 H 4.889328 7.133892 6.273797 9.762183 6.903705 42 H 7.643480 10.059037 9.631592 13.931789 10.620129 43 H 6.520707 8.784628 8.671308 13.631087 9.876852 44 H 3.383725 5.143329 5.012082 9.889185 6.133638 45 H 2.554147 3.924896 3.538968 8.136066 4.485791 46 H 2.767144 4.797976 4.189082 8.574516 5.085192 47 H 2.690779 4.482561 4.395141 9.433944 5.581217 48 H 3.436310 5.707170 5.403770 10.242327 6.526815 21 22 23 24 25 21 C 0.000000 22 C 1.385203 0.000000 23 C 2.411816 1.402741 0.000000 24 C 2.790074 2.427806 1.401745 0.000000 25 C 2.415414 2.790016 2.411793 1.386223 0.000000 26 C 8.038717 9.080455 9.035662 7.927223 6.716367 27 C 8.702544 9.610730 9.366149 8.144270 7.059314 28 C 10.085839 10.994175 10.725082 9.481173 8.420625 29 C 10.849310 11.857323 11.714446 10.524965 9.383025 30 C 10.333164 11.441172 11.461185 10.366237 9.135292 31 C 8.979333 10.111184 10.192693 9.150216 7.887608 32 H 7.922824 8.373483 8.107634 7.346562 6.837450 33 H 9.103563 10.068847 10.130469 9.229316 8.171946 34 H 5.108972 6.003742 5.850933 4.734176 3.541316 35 H 6.804337 8.074434 8.403727 7.546529 6.171363 36 H 2.932344 4.252800 5.275535 5.288167 4.291232 37 H 1.085076 2.133078 3.389864 3.874911 3.403885 38 H 2.147336 1.084662 2.159171 3.410175 3.874649 39 H 3.874843 3.410468 2.158384 1.084778 2.148391 40 H 3.397309 3.874184 3.395171 2.143039 1.084191 41 H 8.253291 9.046860 8.671143 7.397519 6.413863 42 H 11.926514 12.923488 12.751657 11.541533 10.421493 43 H 11.064680 12.224888 12.327786 11.278518 10.014883 44 H 7.098106 8.256959 8.570621 7.793868 6.557328 45 H 5.426005 6.527681 6.827925 6.109296 4.918562 46 H 6.442097 7.429287 7.308235 6.150785 4.920437 47 H 6.779018 7.935143 8.090052 7.124716 5.812747 48 H 7.832579 8.935469 8.935622 7.822568 6.540388 26 27 28 29 30 26 C 0.000000 27 C 1.395911 0.000000 28 C 2.410304 1.386701 0.000000 29 C 2.829280 2.430473 1.386428 0.000000 30 C 2.445868 2.787276 2.383030 1.391386 0.000000 31 C 1.396728 2.380961 2.724299 2.396730 1.385629 32 H 5.638285 5.629422 6.454809 7.218824 7.226492 33 H 3.163241 3.683948 4.097670 4.094858 3.621592 34 H 3.196218 3.611383 4.996521 5.879397 5.636228 35 H 2.765113 4.043006 5.001112 5.058358 4.105298 36 H 7.302316 8.314190 9.602143 10.032832 9.218692 37 H 8.341805 9.146917 10.517386 11.167284 10.526686 38 H 10.058675 10.634543 12.020284 12.854100 12.391846 39 H 8.150253 8.182483 9.464983 10.601094 10.584241 40 H 5.897467 6.123893 7.462347 8.473566 8.317774 41 H 2.147496 1.082750 2.148322 3.405875 3.869937 42 H 3.913246 3.406977 2.148860 1.084163 2.164793 43 H 3.413056 3.871190 3.380956 2.164689 1.084449 44 H 2.742014 3.991975 4.931936 4.989359 4.054722 45 H 3.462761 4.491334 5.717432 6.141308 5.436165 46 H 3.324127 3.653949 4.733632 5.438516 5.221745 47 H 4.007964 4.727079 5.638554 5.959000 5.404780 48 H 2.666615 3.192122 3.927456 4.234302 3.845798 31 32 33 34 35 31 C 0.000000 32 H 6.485878 0.000000 33 H 3.118424 4.162490 0.000000 34 H 4.435592 5.020108 4.971537 0.000000 35 H 2.833864 7.123858 4.783824 3.479599 0.000000 36 H 7.858932 8.741189 8.550643 5.223977 5.207010 37 H 9.149362 8.377518 9.278938 5.637161 6.817711 38 H 11.045741 9.127337 10.908431 7.027143 8.943017 39 H 9.445601 7.402184 9.505407 5.022512 8.084623 40 H 7.129637 6.475865 7.585954 2.757322 5.630155 41 H 3.369531 5.288571 4.240781 3.171405 4.523045 42 H 3.390734 8.002090 4.862021 6.933425 6.065335 43 H 2.136356 8.015603 4.126203 6.557514 4.577489 44 H 2.809099 5.155181 2.682100 3.643057 2.561365 45 H 4.107630 4.597734 3.789301 2.556656 3.021121 46 H 4.247832 7.419807 6.259209 2.651605 3.062893 47 H 4.427762 8.597276 6.840040 3.881778 2.513498 48 H 3.064319 7.889436 5.745005 3.746691 2.475770 36 37 38 39 40 36 H 0.000000 37 H 2.312867 0.000000 38 H 4.712843 2.457189 0.000000 39 H 6.302138 4.959649 4.305822 0.000000 40 H 4.763129 4.300683 4.958828 2.472909 0.000000 41 H 8.210928 8.808438 10.092384 7.334075 5.433698 42 H 11.095616 12.250393 13.925609 11.576173 9.491741 43 H 9.731316 11.175113 13.144400 11.548654 9.238900 44 H 6.034504 7.109542 9.064474 8.308922 6.115125 45 H 4.830498 5.527225 7.346033 6.681089 4.607100 46 H 5.808965 6.878075 8.454569 6.377227 4.041246 47 H 5.372686 6.965346 8.864409 7.543120 5.155854 48 H 6.703279 8.112590 9.924791 8.087701 5.702731 41 42 43 44 45 41 H 0.000000 42 H 4.291289 0.000000 43 H 4.953930 2.522943 0.000000 44 H 4.477062 5.989584 4.533649 0.000000 45 H 4.567109 7.200579 6.087149 1.772236 0.000000 46 H 3.494830 6.393028 6.056471 4.767275 4.408127 47 H 4.896583 6.872471 5.984039 4.909722 4.823197 48 H 3.556776 5.130748 4.542091 4.415796 4.737552 46 47 48 46 H 0.000000 47 H 1.775401 0.000000 48 H 1.774650 1.771091 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2295882 0.0722157 0.0655256 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2351195372 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-53453.chk" B after Tr= -0.000007 -0.000004 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= 40649283. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1274. Iteration 1 A*A^-1 deviation from orthogonality is 1.88D-15 for 3015 2545. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2207. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 3642 725. Error on total polarization charges = 0.00935 SCF Done: E(RAPF) = -1794.20712089 A.U. after 3 cycles NFock= 3 Conv=0.59D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000026 0.000000267 -0.000000047 2 9 0.000000318 0.000000769 0.000000518 3 9 0.000000013 0.000000691 0.000000062 4 8 -0.000000019 0.000000002 0.000000022 5 7 0.000000276 0.000000025 0.000000432 6 7 0.000000420 -0.000000359 0.000000341 7 7 0.000000568 -0.000000176 0.000000713 8 7 -0.000000225 0.000000029 -0.000000251 9 7 -0.000000451 -0.000001659 -0.000000868 10 6 0.000000496 -0.000000370 0.000000534 11 6 0.000000547 -0.000000002 0.000000643 12 6 0.000000203 0.000000043 0.000000348 13 6 0.000000030 0.000000345 0.000000040 14 6 -0.000000037 0.000000495 0.000000032 15 6 -0.000000220 0.000000597 -0.000000212 16 6 0.000000013 0.000000131 -0.000000114 17 6 -0.000000158 -0.000000099 -0.000000128 18 6 -0.000000165 -0.000000294 -0.000000215 19 6 -0.000000480 -0.000001347 -0.000000838 20 6 -0.000000198 -0.000000557 -0.000000318 21 6 -0.000000168 -0.000000762 -0.000000321 22 6 -0.000000100 -0.000001097 -0.000000548 23 6 -0.000000351 -0.000001122 -0.000000603 24 6 -0.000000379 -0.000000930 -0.000000504 25 6 -0.000000228 -0.000000674 -0.000000488 26 6 0.000000025 0.000000550 0.000000175 27 6 -0.000000022 0.000000535 0.000000131 28 6 0.000000035 0.000000686 0.000000282 29 6 0.000000146 0.000000987 0.000000292 30 6 0.000000200 0.000001003 0.000000442 31 6 0.000000218 0.000000707 0.000000507 32 1 0.000000477 -0.000000619 0.000000504 33 1 0.000000524 0.000000279 0.000000717 34 1 -0.000000068 -0.000000054 -0.000000106 35 1 0.000000023 0.000000605 0.000000121 36 1 -0.000000098 -0.000000197 -0.000000146 37 1 -0.000000130 -0.000000678 -0.000000282 38 1 -0.000000222 -0.000001193 -0.000000530 39 1 -0.000000456 -0.000000974 -0.000000717 40 1 -0.000000341 -0.000000465 -0.000000510 41 1 -0.000000066 0.000000335 -0.000000047 42 1 0.000000156 0.000001142 0.000000389 43 1 0.000000270 0.000001191 0.000000575 44 1 0.000000341 0.000000323 0.000000448 45 1 0.000000238 -0.000000047 0.000000304 46 1 -0.000000357 0.000000448 -0.000000349 47 1 -0.000000341 0.000000696 -0.000000288 48 1 -0.000000233 0.000000793 -0.000000141 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001659 RMS 0.000000497 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000244 RMS 0.000000043 Search for a local minimum. Step number 190 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 190 DE= 4.05D-11 DEPred=-4.23D-12 R=-9.56D+00 Trust test=-9.56D+00 RLast= 3.92D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 -1 0 0 -1 0 -1 -1 -1 0 -1 0 0 0 -1 -1 ITU= 0 -1 -1 0 0 -1 0 0 -1 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 ITU= -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 -1 -1 ITU= 0 -1 -1 -1 -1 0 -1 0 0 -1 0 -1 -1 -1 0 -1 0 0 -1 0 ITU= -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 Eigenvalues --- 0.00222 0.00286 0.00302 0.00402 0.00504 Eigenvalues --- 0.00813 0.00948 0.01268 0.01473 0.01637 Eigenvalues --- 0.01795 0.01929 0.02049 0.02068 0.02079 Eigenvalues --- 0.02129 0.02143 0.02154 0.02175 0.02186 Eigenvalues --- 0.02195 0.02202 0.02213 0.02229 0.02234 Eigenvalues --- 0.02255 0.02268 0.02290 0.02305 0.02413 Eigenvalues --- 0.02476 0.02502 0.03123 0.04586 0.04694 Eigenvalues --- 0.04884 0.05088 0.05497 0.05563 0.05582 Eigenvalues --- 0.05801 0.06104 0.06284 0.06627 0.07318 Eigenvalues --- 0.07400 0.08459 0.08638 0.09900 0.12600 Eigenvalues --- 0.15078 0.15507 0.15784 0.15944 0.15959 Eigenvalues --- 0.15994 0.16001 0.16002 0.16011 0.16021 Eigenvalues --- 0.16026 0.16121 0.16191 0.16967 0.18637 Eigenvalues --- 0.19119 0.19349 0.20690 0.21998 0.22062 Eigenvalues --- 0.22355 0.22818 0.23015 0.23409 0.23760 Eigenvalues --- 0.23982 0.24477 0.24678 0.24852 0.24981 Eigenvalues --- 0.25087 0.25173 0.25808 0.26404 0.26583 Eigenvalues --- 0.27226 0.28521 0.29405 0.30088 0.31096 Eigenvalues --- 0.32188 0.33623 0.34445 0.34502 0.34532 Eigenvalues --- 0.34671 0.34741 0.34816 0.34997 0.35354 Eigenvalues --- 0.35415 0.35439 0.35466 0.35496 0.35577 Eigenvalues --- 0.35686 0.35982 0.36126 0.36543 0.37110 Eigenvalues --- 0.39627 0.40892 0.41299 0.42137 0.42340 Eigenvalues --- 0.42872 0.44216 0.45320 0.45568 0.46570 Eigenvalues --- 0.46785 0.46879 0.47225 0.47366 0.47549 Eigenvalues --- 0.47935 0.48504 0.49181 0.51298 0.51475 Eigenvalues --- 0.52637 0.53756 0.54057 0.56218 0.59269 Eigenvalues --- 0.65091 0.67583 1.26679 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 190 189 188 187 186 185 184 183 182 181 RFO step: Lambda=-2.68755721D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.21648122D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001809 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28399 0.00000 0.00000 0.00000 0.00000 3.28399 R2 3.24078 0.00000 0.00000 0.00000 0.00000 3.24078 R3 2.56040 -0.00000 0.00000 -0.00000 -0.00000 2.56039 R4 2.54003 0.00000 0.00000 0.00000 0.00000 2.54003 R5 2.65202 0.00000 0.00000 0.00000 0.00000 2.65202 R6 1.84701 0.00000 0.00000 0.00000 0.00000 1.84701 R7 2.55187 0.00000 0.00000 0.00000 0.00000 2.55187 R8 2.54375 -0.00000 0.00000 -0.00000 -0.00000 2.54375 R9 2.73198 0.00000 0.00000 0.00000 0.00000 2.73198 R10 2.49770 0.00000 0.00000 -0.00000 -0.00000 2.49770 R11 2.56659 -0.00000 0.00000 -0.00000 -0.00000 2.56659 R12 2.49785 0.00000 0.00000 0.00000 0.00000 2.49785 R13 2.46561 -0.00000 0.00000 -0.00000 -0.00000 2.46561 R14 2.60519 0.00000 0.00000 -0.00000 -0.00000 2.60519 R15 2.19787 -0.00000 0.00000 -0.00000 -0.00000 2.19787 R16 2.04441 -0.00000 0.00000 -0.00000 -0.00000 2.04441 R17 2.04293 0.00000 0.00000 0.00000 0.00000 2.04293 R18 2.93706 -0.00000 0.00000 -0.00000 -0.00000 2.93706 R19 2.06209 0.00000 0.00000 0.00000 0.00000 2.06209 R20 2.06233 0.00000 0.00000 0.00000 0.00000 2.06233 R21 2.95973 -0.00000 0.00000 -0.00000 -0.00000 2.95973 R22 2.88182 -0.00000 0.00000 -0.00000 -0.00000 2.88182 R23 2.89967 -0.00000 0.00000 -0.00000 -0.00000 2.89967 R24 2.84265 -0.00000 0.00000 -0.00000 -0.00000 2.84265 R25 2.06638 0.00000 0.00000 0.00000 0.00000 2.06638 R26 2.06435 -0.00000 0.00000 -0.00000 -0.00000 2.06435 R27 2.06555 0.00000 0.00000 0.00000 0.00000 2.06555 R28 2.06492 -0.00000 0.00000 -0.00000 -0.00000 2.06492 R29 2.59246 0.00000 0.00000 -0.00000 -0.00000 2.59246 R30 2.04197 0.00000 0.00000 0.00000 0.00000 2.04197 R31 2.77702 0.00000 0.00000 0.00000 0.00000 2.77702 R32 2.70086 -0.00000 0.00000 -0.00000 -0.00000 2.70086 R33 2.65142 0.00000 0.00000 -0.00000 -0.00000 2.65142 R34 2.65026 0.00000 0.00000 0.00000 0.00000 2.65026 R35 2.61765 -0.00000 0.00000 0.00000 0.00000 2.61765 R36 2.05050 0.00000 0.00000 0.00000 0.00000 2.05050 R37 2.65080 -0.00000 0.00000 -0.00000 -0.00000 2.65080 R38 2.04971 -0.00000 0.00000 -0.00000 -0.00000 2.04971 R39 2.64891 -0.00000 0.00000 -0.00000 -0.00000 2.64891 R40 2.61958 -0.00000 0.00000 -0.00000 -0.00000 2.61958 R41 2.04993 -0.00000 0.00000 -0.00000 -0.00000 2.04993 R42 2.04882 0.00000 0.00000 0.00000 0.00000 2.04882 R43 2.63789 -0.00000 0.00000 -0.00000 -0.00000 2.63789 R44 2.63943 -0.00000 0.00000 -0.00000 -0.00000 2.63943 R45 2.62049 -0.00000 0.00000 -0.00000 -0.00000 2.62049 R46 2.04610 -0.00000 0.00000 -0.00000 -0.00000 2.04610 R47 2.61997 0.00000 0.00000 0.00000 0.00000 2.61997 R48 2.62934 0.00000 0.00000 0.00000 0.00000 2.62934 R49 2.04877 0.00000 0.00000 0.00000 0.00000 2.04877 R50 2.61846 0.00000 0.00000 0.00000 0.00000 2.61846 R51 2.04931 0.00000 0.00000 0.00000 0.00000 2.04931 A1 1.56409 0.00000 0.00000 0.00000 0.00000 1.56409 A2 1.85758 0.00000 0.00000 0.00000 0.00000 1.85758 A3 1.91338 -0.00000 0.00000 -0.00000 -0.00000 1.91338 A4 2.11061 0.00000 0.00000 0.00000 0.00000 2.11061 A5 2.25878 0.00000 0.00000 0.00000 0.00000 2.25878 A6 1.78733 0.00000 0.00000 0.00000 0.00000 1.78734 A7 1.78476 0.00000 0.00000 -0.00000 -0.00000 1.78476 A8 1.96107 0.00000 0.00000 0.00000 0.00000 1.96107 A9 2.01072 -0.00000 0.00000 -0.00000 -0.00000 2.01072 A10 2.12132 0.00000 0.00000 0.00000 0.00000 2.12132 A11 2.15113 0.00000 0.00000 -0.00000 -0.00000 2.15113 A12 1.92858 0.00000 0.00000 0.00000 0.00000 1.92858 A13 2.14607 -0.00000 0.00000 -0.00000 -0.00000 2.14607 A14 2.20848 -0.00000 0.00000 -0.00000 -0.00000 2.20848 A15 1.96939 0.00000 0.00000 0.00000 0.00000 1.96939 A16 1.89858 -0.00000 0.00000 -0.00000 -0.00000 1.89858 A17 1.85784 -0.00000 0.00000 0.00000 0.00000 1.85784 A18 1.92835 -0.00000 0.00000 -0.00000 -0.00000 1.92835 A19 1.91199 -0.00000 0.00000 0.00000 0.00000 1.91199 A20 1.89515 0.00000 0.00000 0.00000 0.00000 1.89515 A21 1.91794 0.00000 0.00000 0.00000 0.00000 1.91794 A22 1.92584 0.00000 0.00000 -0.00000 -0.00000 1.92584 A23 1.87164 0.00000 0.00000 0.00000 0.00000 1.87165 A24 1.90699 -0.00000 0.00000 -0.00000 -0.00000 1.90699 A25 1.91502 -0.00000 0.00000 -0.00000 -0.00000 1.91502 A26 1.92623 -0.00000 0.00000 -0.00000 -0.00000 1.92623 A27 1.94689 0.00000 0.00000 0.00000 0.00000 1.94689 A28 1.92833 -0.00000 0.00000 -0.00000 -0.00000 1.92833 A29 1.88421 -0.00000 0.00000 0.00000 0.00000 1.88421 A30 1.91082 0.00000 0.00000 0.00000 0.00000 1.91082 A31 1.90224 -0.00000 0.00000 -0.00000 -0.00000 1.90224 A32 1.89015 0.00000 0.00000 0.00000 0.00000 1.89015 A33 1.92431 0.00000 0.00000 0.00000 0.00000 1.92431 A34 1.92629 -0.00000 0.00000 -0.00000 -0.00000 1.92629 A35 1.93096 -0.00000 0.00000 -0.00000 -0.00000 1.93095 A36 1.89643 -0.00000 0.00000 0.00000 0.00000 1.89643 A37 1.89567 -0.00000 0.00000 0.00000 0.00000 1.89567 A38 1.88930 0.00000 0.00000 0.00000 0.00000 1.88930 A39 1.98177 -0.00000 0.00000 -0.00000 -0.00000 1.98177 A40 2.14274 -0.00000 0.00000 0.00000 0.00000 2.14274 A41 2.15838 0.00000 0.00000 0.00000 0.00000 2.15838 A42 1.92822 -0.00000 0.00000 -0.00000 -0.00000 1.92822 A43 2.10590 0.00000 0.00000 0.00000 0.00000 2.10590 A44 2.24879 -0.00000 0.00000 -0.00000 -0.00000 2.24879 A45 1.98955 -0.00000 0.00000 0.00000 0.00000 1.98955 A46 2.08860 0.00000 0.00000 0.00000 0.00000 2.08860 A47 2.20493 -0.00000 0.00000 -0.00000 -0.00000 2.20493 A48 2.11548 0.00000 0.00000 0.00000 0.00000 2.11548 A49 2.09345 0.00000 0.00000 -0.00000 -0.00000 2.09345 A50 2.07426 -0.00000 0.00000 0.00000 0.00000 2.07426 A51 2.10897 -0.00000 0.00000 -0.00000 -0.00000 2.10897 A52 2.09847 -0.00000 0.00000 -0.00000 -0.00000 2.09847 A53 2.07560 0.00000 0.00000 0.00000 0.00000 2.07560 A54 2.09063 0.00000 0.00000 -0.00000 -0.00000 2.09063 A55 2.09951 -0.00000 0.00000 -0.00000 -0.00000 2.09951 A56 2.09301 -0.00000 0.00000 0.00000 0.00000 2.09301 A57 2.09417 -0.00000 0.00000 -0.00000 -0.00000 2.09417 A58 2.09597 -0.00000 0.00000 -0.00000 -0.00000 2.09597 A59 2.09304 0.00000 0.00000 0.00000 0.00000 2.09304 A60 2.09057 0.00000 0.00000 -0.00000 -0.00000 2.09057 A61 2.09303 0.00000 0.00000 -0.00000 -0.00000 2.09303 A62 2.09958 -0.00000 0.00000 0.00000 0.00000 2.09958 A63 2.10886 -0.00000 0.00000 -0.00000 -0.00000 2.10886 A64 2.08274 -0.00000 0.00000 -0.00000 -0.00000 2.08274 A65 2.09156 0.00000 0.00000 0.00000 0.00000 2.09156 A66 2.09976 0.00000 0.00000 0.00000 0.00000 2.09976 A67 2.14152 -0.00000 0.00000 -0.00000 -0.00000 2.14152 A68 2.04182 0.00000 0.00000 0.00000 0.00000 2.04182 A69 2.09510 -0.00000 0.00000 -0.00000 -0.00000 2.09510 A70 2.08655 0.00000 0.00000 0.00000 0.00000 2.08655 A71 2.10154 -0.00000 0.00000 -0.00000 -0.00000 2.10154 A72 2.07013 0.00000 0.00000 0.00000 0.00000 2.07013 A73 2.07623 -0.00000 0.00000 -0.00000 -0.00000 2.07623 A74 2.13682 -0.00000 0.00000 0.00000 0.00000 2.13682 A75 2.06226 -0.00000 0.00000 -0.00000 -0.00000 2.06226 A76 2.10090 0.00000 0.00000 0.00000 0.00000 2.10090 A77 2.12003 0.00000 0.00000 0.00000 0.00000 2.12003 A78 2.08259 -0.00000 0.00000 -0.00000 -0.00000 2.08259 A79 2.11945 0.00000 0.00000 0.00000 0.00000 2.11945 A80 2.08114 0.00000 0.00000 -0.00000 -0.00000 2.08114 A81 2.08334 -0.00000 0.00000 -0.00000 -0.00000 2.08334 A82 2.05206 0.00000 0.00000 0.00000 0.00000 2.05206 A83 2.14778 0.00000 0.00000 0.00000 0.00000 2.14778 A84 3.14103 -0.00000 0.00000 0.00000 0.00000 3.14103 A85 3.14245 0.00000 0.00000 0.00000 0.00000 3.14245 D1 0.00082 0.00000 0.00000 -0.00000 -0.00000 0.00082 D2 3.11686 0.00000 0.00000 0.00000 0.00000 3.11687 D3 0.00676 -0.00000 0.00000 -0.00000 -0.00000 0.00676 D4 -3.11186 -0.00000 0.00000 0.00000 0.00000 -3.11186 D5 1.27052 -0.00000 0.00000 0.00000 0.00000 1.27053 D6 -0.83348 0.00000 0.00000 0.00000 0.00000 -0.83348 D7 -2.93207 -0.00000 0.00000 0.00000 0.00000 -2.93207 D8 0.00186 0.00000 0.00000 0.00000 0.00000 0.00187 D9 3.11518 0.00000 0.00000 0.00000 0.00000 3.11518 D10 -0.00285 -0.00000 0.00000 -0.00000 -0.00000 -0.00285 D11 -3.13384 -0.00000 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0.00000 0.00000 3.14057 D85 0.00632 -0.00000 0.00000 0.00000 0.00000 0.00632 D86 3.13841 -0.00000 0.00000 -0.00000 -0.00000 3.13841 D87 -3.11651 -0.00000 0.00000 0.00000 0.00000 -3.11651 D88 0.01558 0.00000 0.00000 0.00000 0.00000 0.01558 D89 3.13927 0.00000 0.00000 0.00000 0.00000 3.13927 D90 0.00104 0.00000 0.00000 0.00000 0.00000 0.00104 D91 0.00714 0.00000 0.00000 0.00000 0.00000 0.00714 D92 -3.13109 0.00000 0.00000 0.00000 0.00000 -3.13109 D93 3.14085 0.00000 0.00000 -0.00000 -0.00000 3.14085 D94 0.00279 0.00000 0.00000 0.00000 0.00000 0.00279 D95 -0.00411 0.00000 0.00000 -0.00000 -0.00000 -0.00411 D96 3.14101 0.00000 0.00000 -0.00000 -0.00000 3.14101 D97 -0.00013 -0.00000 0.00000 -0.00000 -0.00000 -0.00013 D98 -3.13335 0.00000 0.00000 -0.00000 -0.00000 -3.13335 D99 3.13792 -0.00000 0.00000 -0.00000 -0.00000 3.13792 D100 0.00470 0.00000 0.00000 -0.00000 -0.00000 0.00470 D101 -3.12829 0.00000 0.00000 -0.00000 -0.00000 -3.12829 D102 0.01275 0.00000 0.00000 -0.00000 -0.00000 0.01275 D103 0.00008 -0.00000 0.00000 -0.00000 -0.00000 0.00008 D104 3.14111 -0.00000 0.00000 -0.00000 -0.00000 3.14111 D105 -0.01083 0.00000 0.00000 0.00000 0.00000 -0.01083 D106 3.12856 0.00000 0.00000 0.00000 0.00000 3.12856 D107 -3.13886 0.00000 0.00000 0.00000 0.00000 -3.13885 D108 0.00054 0.00000 0.00000 0.00000 0.00000 0.00054 D109 3.14109 -0.00000 0.00000 -0.00000 -0.00000 3.14109 D110 -0.00063 -0.00000 0.00000 0.00000 0.00000 -0.00063 D111 0.00006 -0.00000 0.00000 -0.00000 -0.00000 0.00006 D112 3.14153 0.00000 0.00000 -0.00000 -0.00000 3.14153 D113 -3.14116 0.00000 0.00000 0.00000 0.00000 -3.14116 D114 0.00016 0.00000 0.00000 0.00000 0.00000 0.00016 D115 0.00055 0.00000 0.00000 0.00000 0.00000 0.00055 D116 -3.14131 -0.00000 0.00000 0.00000 0.00000 -3.14131 D117 0.00006 -0.00000 0.00000 -0.00000 -0.00000 0.00006 D118 -3.14080 -0.00000 0.00000 -0.00000 -0.00000 -3.14080 D119 -3.14126 0.00000 0.00000 -0.00000 -0.00000 -3.14126 D120 0.00106 0.00000 0.00000 -0.00000 -0.00000 0.00106 D121 3.13882 -0.00000 0.00000 -0.00000 -0.00000 3.13882 D122 -0.00061 -0.00000 0.00000 -0.00000 -0.00000 -0.00061 D123 -0.00349 -0.00000 0.00000 -0.00000 -0.00000 -0.00349 D124 3.14026 -0.00000 0.00000 -0.00000 -0.00000 3.14026 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 0.000018 0.000004 NO Predicted change in Energy=-6.904521D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965001 7.977809 6.696178 2 9 0 -2.000556 10.814029 2.790445 3 9 0 2.384595 9.355882 -0.047432 4 8 0 1.084289 8.430111 4.473325 5 7 0 1.112228 11.209735 5.093616 6 7 0 2.117103 10.937282 5.953591 7 7 0 2.694591 12.634681 4.573029 8 7 0 -0.488042 7.380427 6.491697 9 7 0 3.764719 4.202455 11.976110 10 6 0 3.038846 11.816508 5.601008 11 6 0 1.474412 12.219251 4.280181 12 6 0 -0.110572 10.438701 5.111381 13 6 0 -0.053997 9.196426 4.179092 14 6 0 -1.351649 8.342114 4.377330 15 6 0 -1.365899 7.116375 3.454368 16 6 0 -1.473549 7.894169 5.808170 17 6 0 -2.183207 7.277925 8.052648 18 6 0 -0.863212 7.031637 7.771602 19 6 0 2.980864 4.684895 11.265096 20 6 0 0.124513 6.436284 8.682369 21 6 0 -0.109830 6.366586 10.063976 22 6 0 0.820472 5.791123 10.913781 23 6 0 2.016710 5.277015 10.391874 24 6 0 2.266416 5.348562 9.014406 25 6 0 1.326435 5.923410 8.173218 26 6 0 0.067775 9.647529 2.727444 27 6 0 1.184459 9.289986 1.969985 28 6 0 1.297014 9.716451 0.655299 29 6 0 0.330566 10.498859 0.042113 30 6 0 -0.788112 10.862852 0.785096 31 6 0 -0.898400 10.436316 2.098820 32 1 0 3.991804 11.872401 6.110083 33 1 0 0.826374 12.616677 3.511539 34 1 0 0.907648 7.989448 5.327674 35 1 0 -2.211410 8.975224 4.141364 36 1 0 -2.733399 7.070029 8.959114 37 1 0 -1.019812 6.781000 10.485382 38 1 0 0.631588 5.744554 11.980855 39 1 0 3.191744 4.951475 8.610880 40 1 0 1.515242 5.972314 7.106714 41 1 0 1.959311 8.679506 2.416377 42 1 0 0.452552 10.813419 -0.988217 43 1 0 -1.576571 11.472905 0.358251 44 1 0 -0.940314 11.089423 4.830614 45 1 0 -0.256503 10.114576 6.143205 46 1 0 -0.483917 6.497374 3.634079 47 1 0 -2.259244 6.513437 3.636407 48 1 0 -1.368436 7.423865 2.405819 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.922301 0.000000 3 F 8.717427 5.423033 0.000000 4 O 4.641380 4.246342 4.794276 0.000000 5 N 5.444020 3.892378 5.611244 2.848131 0.000000 6 N 5.927706 5.193824 6.211655 3.089304 1.350393 7 N 7.630544 5.341983 5.674088 4.503489 2.192111 8 N 2.556170 5.270349 7.410443 2.765482 4.379394 9 N 9.349872 12.701486 13.154014 9.019399 10.173809 10 C 7.209798 5.856603 6.195772 4.069354 2.082660 11 C 6.598126 4.033531 5.268354 3.814064 1.346097 12 C 4.088439 3.016564 5.831956 2.422652 1.445700 13 C 4.036669 2.886879 4.882178 1.403391 2.499969 14 C 2.848277 3.008263 5.879265 2.439416 3.847987 15 C 3.715984 3.810017 5.598588 2.961013 5.058048 16 C 1.737811 4.232018 7.163096 2.934549 4.264951 17 C 1.714949 6.342567 9.528588 4.981527 5.922406 18 C 2.543481 6.357040 8.779957 4.077637 5.341392 19 C 8.189726 11.584495 12.253446 7.984472 9.173467 20 C 3.983259 7.641684 9.478472 4.755267 6.053145 21 C 4.700011 8.732631 10.835064 6.077782 7.046559 22 C 6.074503 9.958734 11.631946 6.965152 7.957437 23 C 6.765346 10.226371 11.213902 6.770572 8.005422 24 C 6.297209 9.317514 9.909061 5.613803 7.145494 25 C 4.981829 7.997578 8.971100 4.475644 6.121687 26 C 5.266550 2.375434 3.626658 2.358709 3.021611 27 C 6.424697 3.624939 2.348326 2.648798 3.667114 28 C 7.594727 4.078909 1.344125 4.034507 4.686438 29 C 7.841750 3.617567 2.352329 4.948076 5.160816 30 C 6.928435 2.343892 3.609727 4.798661 4.721755 31 C 5.608101 1.354903 4.068389 3.687029 3.689120 32 H 7.994279 6.931705 6.843317 4.793953 3.124786 33 H 6.784950 3.429439 5.072190 4.303358 2.136391 34 H 4.107354 4.782618 5.739361 0.977393 3.235256 35 H 2.844260 2.291428 6.230102 3.356930 4.116600 36 H 2.449201 7.253073 10.608339 6.045401 6.846027 37 H 4.424272 8.742953 11.364865 6.579638 7.295919 38 H 6.771314 10.820878 12.680473 7.986249 8.805298 39 H 7.122520 9.757406 9.747648 5.801865 7.474045 40 H 4.925762 7.377887 7.961539 3.627840 5.625438 41 H 6.561855 4.514052 2.590116 2.249200 3.779843 42 H 8.875263 4.505112 2.596590 5.992302 6.130329 43 H 7.369719 2.555279 4.509679 5.768241 5.451843 44 H 4.154736 2.315652 6.152684 3.361341 2.072819 45 H 3.493926 3.843430 6.773109 2.724637 2.043143 46 H 4.209979 4.652464 5.472928 2.626609 5.185005 47 H 3.464777 4.390633 6.573842 3.943765 5.962004 48 H 4.611189 3.469975 4.882250 3.361989 5.264101 6 7 8 9 10 6 N 0.000000 7 N 2.262875 0.000000 8 N 4.441572 6.435652 0.000000 9 N 9.183859 11.271788 7.633103 0.000000 10 C 1.321727 1.358182 5.736818 9.957039 0.000000 11 C 2.203814 1.321808 5.670648 11.346446 2.086681 12 C 2.433195 3.602928 3.376506 10.051524 3.472307 13 C 3.300470 4.419447 2.972270 10.015779 4.295620 14 C 4.609961 5.902244 2.478146 10.052634 5.731077 15 C 5.742539 6.941951 3.172653 10.365050 6.789779 16 C 4.708977 6.432061 1.304747 8.894475 5.982421 17 C 6.024085 8.037132 2.306655 7.760792 7.340239 18 C 5.238464 7.367695 1.378609 6.862937 6.544656 19 C 8.249273 10.395422 6.487260 1.163064 9.107423 20 C 5.628111 7.868424 2.462858 5.393498 6.850908 21 C 6.538024 8.792285 3.732572 4.832375 7.715820 22 C 7.264138 9.515868 4.877799 3.510128 8.333787 23 C 7.193543 9.404984 5.090138 2.592299 8.170809 24 C 6.373749 8.543810 4.252008 3.511433 7.354065 25 C 5.539929 7.737853 2.871017 4.834139 6.654113 26 C 4.033761 4.385135 4.429253 11.351389 4.667879 27 C 4.410503 4.499258 5.185515 11.517953 4.796498 28 C 5.498625 5.081131 6.535058 12.831776 5.648385 29 C 6.191083 5.538912 7.210539 13.923304 6.322365 30 C 5.929516 5.442153 6.691982 13.795940 6.224795 31 C 4.919704 4.885089 5.366956 12.576428 5.447215 32 H 2.100819 2.150900 6.355508 9.658670 1.081856 33 H 3.232641 2.148794 6.166632 12.291540 3.146614 34 H 3.247196 5.033968 1.916718 8.167366 4.388975 35 H 5.086243 6.135699 3.322265 10.948821 6.145620 36 H 6.893199 8.925590 3.350540 7.716915 8.192969 37 H 6.903046 9.111437 4.073280 5.635858 8.104699 38 H 8.093151 10.325004 5.836138 3.492077 9.130496 39 H 6.636711 8.693852 4.891990 3.494868 7.497425 40 H 5.132527 7.224787 2.524713 5.648324 6.224397 41 H 4.199326 4.564558 4.928020 10.709434 4.598701 42 H 7.139662 6.266672 8.283675 14.924780 7.149335 43 H 6.725917 6.112029 7.453351 14.709299 6.993328 44 H 3.260679 3.958119 4.089058 10.982977 4.117751 45 H 2.519287 4.186327 2.765977 9.227469 3.748316 46 H 5.644310 6.975032 2.990950 9.638830 6.676216 47 H 6.640193 7.930155 3.470088 10.544165 7.749321 48 H 6.089316 6.953962 4.179878 11.327719 6.994904 11 12 13 14 15 11 C 0.000000 12 C 2.524565 0.000000 13 C 3.388765 1.554223 0.000000 14 C 4.798776 2.544559 1.566221 0.000000 15 C 5.898194 3.919106 2.563772 1.534438 0.000000 16 C 5.452665 2.969488 2.522874 1.504266 2.481318 17 C 7.212932 4.789297 4.818569 3.915603 4.673143 18 C 6.675766 4.387633 4.271682 3.671104 4.347228 19 C 10.383880 8.973932 8.931727 8.921168 9.263580 20 C 7.392171 5.369037 5.284860 4.934025 5.478672 21 C 8.379486 6.411732 6.530158 6.146769 6.769551 22 C 9.260299 7.492308 7.597159 7.345125 7.885389 23 C 9.265070 7.684526 7.632056 7.544231 7.934374 24 C 8.381320 6.840555 6.600806 6.599562 6.872620 25 C 7.403732 5.641603 5.345209 5.237464 5.562317 26 C 3.317133 2.518117 1.524993 2.537912 2.998430 27 C 3.741882 3.586785 2.534302 3.622929 3.665011 28 C 4.408543 4.728595 3.809564 4.770507 4.656854 29 C 4.714802 5.088782 4.354173 5.125963 5.095358 30 C 4.378865 4.399513 3.851638 4.424459 4.636264 31 C 3.683399 3.113873 2.564737 3.127734 3.616362 32 H 3.131471 4.458968 5.220927 6.634595 7.640523 33 H 1.081070 2.860235 3.594273 4.874963 5.921373 34 H 4.394280 2.661277 1.923746 2.476278 3.072548 35 H 4.912054 2.737923 2.169051 1.093480 2.154570 36 H 8.130964 5.747366 5.877871 4.951786 5.672252 37 H 8.619759 6.563945 6.821757 6.313121 7.047511 38 H 10.096160 8.353172 8.558794 8.276119 8.864132 39 H 8.632772 7.298043 6.942275 7.075436 7.214466 40 H 6.856761 5.154923 4.629080 4.613519 4.790562 41 H 4.029726 3.826517 2.725396 3.862852 3.818092 42 H 5.547665 6.136988 5.438046 6.176697 6.058998 43 H 5.024647 5.080451 4.701002 5.099553 5.348802 44 H 2.722204 1.091212 2.189401 2.814671 4.226144 45 H 3.300997 1.091336 2.177555 2.731169 4.177298 46 H 6.082137 4.225621 2.786890 2.169896 1.092406 47 H 6.849157 4.711692 3.515118 2.171809 1.093040 48 H 5.881391 4.241642 2.830940 2.174930 1.092708 16 17 18 19 20 16 C 0.000000 17 C 2.433321 0.000000 18 C 2.229695 1.371871 0.000000 19 C 7.740754 6.611449 5.699879 0.000000 20 C 3.597256 2.535839 1.469538 4.230436 0.000000 21 C 4.722830 3.029005 2.502969 3.717951 1.403073 22 C 5.979348 4.406671 3.774514 2.452439 2.424829 23 C 6.327855 5.207200 4.270653 1.429236 2.801201 24 C 5.545034 4.944346 3.764555 2.452854 2.425106 25 C 4.161400 3.763885 2.486768 3.718974 1.402459 26 C 3.865336 6.248178 5.757878 10.295888 6.765829 27 C 4.872882 7.237980 6.553767 10.527727 7.370428 28 C 6.127708 8.531068 7.906743 11.862533 8.750320 29 C 6.579259 8.992338 8.555217 12.914395 9.549921 30 C 5.874876 8.222852 7.968382 12.735884 9.099138 31 C 4.533495 6.861066 6.616157 11.495571 7.771082 32 H 6.766651 7.938106 7.054419 8.902607 7.150103 33 H 5.732908 7.627681 7.224646 11.299232 8.088717 34 H 2.431060 4.181523 3.166407 7.104314 3.778836 35 H 2.119283 4.263773 4.332874 9.803785 5.702936 36 H 3.492117 1.080562 2.215685 6.607513 2.940388 37 H 4.829217 2.742010 2.729825 4.583341 2.163138 38 H 6.866913 5.070021 4.648529 2.674750 3.408171 39 H 6.187050 5.883374 4.634019 2.675891 3.408471 40 H 3.783202 4.034592 2.687245 4.593216 2.152228 41 H 4.889329 7.133894 6.273799 9.762188 6.903708 42 H 7.643478 10.059035 9.631591 13.931793 10.620129 43 H 6.520704 8.784623 8.671305 13.631088 9.876851 44 H 3.383726 5.143326 5.012084 9.889195 6.133643 45 H 2.554145 3.924888 3.538967 8.136077 4.485795 46 H 2.767143 4.797978 4.189081 8.574509 5.085189 47 H 2.690779 4.482567 4.395142 9.433938 5.581216 48 H 3.436310 5.707173 5.403769 10.242322 6.526813 21 22 23 24 25 21 C 0.000000 22 C 1.385203 0.000000 23 C 2.411816 1.402740 0.000000 24 C 2.790074 2.427806 1.401745 0.000000 25 C 2.415414 2.790016 2.411793 1.386223 0.000000 26 C 8.038708 9.080448 9.035664 7.927234 6.716378 27 C 8.702537 9.610725 9.366152 8.144282 7.059327 28 C 10.085832 10.994170 10.725085 9.481185 8.420637 29 C 10.849303 11.857317 11.714448 10.524976 9.383035 30 C 10.333155 11.441165 11.461186 10.366247 9.135302 31 C 8.979323 10.111176 10.192693 9.150226 7.887618 32 H 7.922794 8.373459 8.107641 7.346601 6.837486 33 H 9.103545 10.068834 10.130476 9.229343 8.171972 34 H 5.108963 6.003735 5.850935 4.734187 3.541329 35 H 6.804335 8.074432 8.403727 7.546532 6.171366 36 H 2.932349 4.252802 5.275532 5.288162 4.291226 37 H 1.085076 2.133079 3.389864 3.874911 3.403885 38 H 2.147336 1.084662 2.159171 3.410175 3.874649 39 H 3.874844 3.410468 2.158383 1.084778 2.148391 40 H 3.397309 3.874184 3.395171 2.143039 1.084191 41 H 8.253285 9.046856 8.671148 7.397533 6.413877 42 H 11.926507 12.923482 12.751660 11.541544 10.421504 43 H 11.064670 12.224880 12.327787 11.278526 10.014891 44 H 7.098096 8.256953 8.570630 7.793890 6.557350 45 H 5.425992 6.527674 6.827934 6.109321 4.918589 46 H 6.442098 7.429286 7.308229 6.150774 4.920426 47 H 6.779026 7.935148 8.090047 7.124704 5.812734 48 H 7.832579 8.935468 8.935617 7.822560 6.540381 26 27 28 29 30 26 C 0.000000 27 C 1.395910 0.000000 28 C 2.410304 1.386701 0.000000 29 C 2.829280 2.430473 1.386428 0.000000 30 C 2.445868 2.787276 2.383030 1.391386 0.000000 31 C 1.396727 2.380961 2.724299 2.396730 1.385629 32 H 5.638289 5.629429 6.454819 7.218833 7.226499 33 H 3.163244 3.683950 4.097673 4.094862 3.621597 34 H 3.196219 3.611385 4.996522 5.879398 5.636228 35 H 2.765112 4.043005 5.001110 5.058355 4.105295 36 H 7.302314 8.314190 9.602142 10.032830 9.218689 37 H 8.341788 9.146902 10.517371 11.167268 10.526669 38 H 10.058664 10.634533 12.020274 12.854089 12.391834 39 H 8.150271 8.182504 9.465003 10.601112 10.584259 40 H 5.897488 6.123916 7.462368 8.473586 8.317791 41 H 2.147497 1.082750 2.148322 3.405875 3.869937 42 H 3.913246 3.406977 2.148860 1.084163 2.164793 43 H 3.413056 3.871190 3.380956 2.164690 1.084449 44 H 2.742011 3.991972 4.931932 4.989353 4.054716 45 H 3.462761 4.491335 5.717433 6.141307 5.436162 46 H 3.324129 3.653953 4.733635 5.438519 5.221747 47 H 4.007963 4.727079 5.638553 5.958998 5.404777 48 H 2.666614 3.192120 3.927454 4.234301 3.845797 31 32 33 34 35 31 C 0.000000 32 H 6.485882 0.000000 33 H 3.118428 4.162490 0.000000 34 H 4.435591 5.020111 4.971539 0.000000 35 H 2.833861 7.123859 4.783826 3.479599 0.000000 36 H 7.858928 8.741173 8.550635 5.223975 5.207011 37 H 9.149344 8.377464 9.278902 5.637145 6.817705 38 H 11.045728 9.127296 10.908406 7.027132 8.943014 39 H 9.445617 7.402250 9.505450 5.022531 8.084628 40 H 7.129655 6.475929 7.585999 2.757351 5.630161 41 H 3.369531 5.288580 4.240783 3.171408 4.523046 42 H 3.390734 8.002101 4.862025 6.933426 6.065332 43 H 2.136356 8.015609 4.126208 6.557514 4.577486 44 H 2.809093 5.155181 2.682098 3.643059 2.561365 45 H 4.107627 4.597734 3.789300 2.556660 3.021118 46 H 4.247833 7.419811 6.259213 2.651604 3.062893 47 H 4.427759 8.597277 6.840042 3.881778 2.513497 48 H 3.064318 7.889438 5.745007 3.746689 2.475770 36 37 38 39 40 36 H 0.000000 37 H 2.312880 0.000000 38 H 4.712849 2.457190 0.000000 39 H 6.302131 4.959649 4.305822 0.000000 40 H 4.763121 4.300683 4.958828 2.472910 0.000000 41 H 8.210929 8.808425 10.092376 7.334097 5.433723 42 H 11.095614 12.250377 13.925598 11.576192 9.491760 43 H 9.731311 11.175095 13.144387 11.548670 9.238916 44 H 6.034500 7.109517 9.064461 8.308954 6.115161 45 H 4.830489 5.527194 7.346016 6.681126 4.607143 46 H 5.808968 6.878080 8.454571 6.377212 4.041227 47 H 5.372694 6.965360 8.864418 7.543101 5.155831 48 H 6.703283 8.112592 9.924792 8.087690 5.702720 41 42 43 44 45 41 H 0.000000 42 H 4.291289 0.000000 43 H 4.953930 2.522943 0.000000 44 H 4.477061 5.989579 4.533643 0.000000 45 H 4.567112 7.200578 6.087145 1.772236 0.000000 46 H 3.494834 6.393031 6.056472 4.767275 4.408127 47 H 4.896584 6.872469 5.984035 4.909721 4.823196 48 H 3.556775 5.130746 4.542090 4.415795 4.737550 46 47 48 46 H 0.000000 47 H 1.775401 0.000000 48 H 1.774650 1.771091 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2295883 0.0722156 0.0655257 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2349818376 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-53453.chk" B after Tr= 0.000011 0.000006 -0.000009 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40649283. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 594. Iteration 1 A*A^-1 deviation from orthogonality is 2.83D-15 for 2752 2735. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 594. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3642 725. Error on total polarization charges = 0.00935 SCF Done: E(RAPF) = -1794.20712089 A.U. after 4 cycles NFock= 4 Conv=0.20D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000030 0.000000222 0.000000050 2 9 0.000000191 0.000000850 0.000000425 3 9 -0.000000066 0.000000699 0.000000136 4 8 -0.000000073 0.000000155 -0.000000089 5 7 0.000000464 -0.000000126 0.000000505 6 7 0.000000272 -0.000000322 0.000000461 7 7 0.000000545 -0.000000182 0.000000629 8 7 0.000000009 -0.000000188 -0.000000086 9 7 -0.000000395 -0.000001675 -0.000000822 10 6 0.000000446 -0.000000446 0.000000476 11 6 0.000000437 0.000000118 0.000000601 12 6 0.000000357 0.000000236 0.000000334 13 6 0.000000116 0.000000181 0.000000237 14 6 -0.000000056 0.000000348 -0.000000016 15 6 -0.000000308 0.000000619 -0.000000206 16 6 -0.000000277 0.000000280 -0.000000035 17 6 -0.000000036 -0.000000105 -0.000000226 18 6 -0.000000145 -0.000000213 -0.000000200 19 6 -0.000000403 -0.000001417 -0.000000766 20 6 -0.000000233 -0.000000518 -0.000000465 21 6 -0.000000196 -0.000000769 -0.000000411 22 6 -0.000000367 -0.000000995 -0.000000464 23 6 -0.000000260 -0.000001154 -0.000000606 24 6 -0.000000346 -0.000000896 -0.000000698 25 6 -0.000000364 -0.000000575 -0.000000492 26 6 0.000000154 0.000000504 0.000000226 27 6 0.000000067 0.000000466 0.000000094 28 6 0.000000038 0.000000778 0.000000064 29 6 0.000000144 0.000000942 0.000000426 30 6 0.000000213 0.000000989 0.000000473 31 6 0.000000135 0.000000856 0.000000207 32 1 0.000000505 -0.000000656 0.000000507 33 1 0.000000543 0.000000280 0.000000741 34 1 -0.000000096 -0.000000063 -0.000000119 35 1 0.000000051 0.000000601 0.000000175 36 1 -0.000000144 -0.000000181 -0.000000214 37 1 -0.000000102 -0.000000737 -0.000000272 38 1 -0.000000233 -0.000001216 -0.000000494 39 1 -0.000000406 -0.000000962 -0.000000719 40 1 -0.000000295 -0.000000468 -0.000000462 41 1 -0.000000056 0.000000294 0.000000027 42 1 0.000000156 0.000001134 0.000000426 43 1 0.000000302 0.000001177 0.000000579 44 1 0.000000355 0.000000258 0.000000560 45 1 0.000000247 -0.000000028 0.000000301 46 1 -0.000000302 0.000000437 -0.000000329 47 1 -0.000000318 0.000000689 -0.000000301 48 1 -0.000000239 0.000000780 -0.000000167 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001675 RMS 0.000000498 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000258 RMS 0.000000044 Search for a local minimum. Step number 191 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 191 DE= 2.27D-12 DEPred=-6.90D-12 R=-3.29D-01 Trust test=-3.29D-01 RLast= 5.31D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 -1 -1 0 0 -1 0 -1 -1 -1 0 -1 0 0 0 -1 ITU= -1 0 -1 -1 0 0 -1 0 0 -1 -1 -1 -1 0 0 -1 0 -1 -1 0 ITU= -1 -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 -1 ITU= -1 0 -1 -1 -1 -1 0 -1 0 0 -1 0 -1 -1 -1 0 -1 0 0 -1 ITU= 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 Eigenvalues --- 0.00222 0.00286 0.00302 0.00402 0.00504 Eigenvalues --- 0.00813 0.00948 0.01268 0.01473 0.01637 Eigenvalues --- 0.01795 0.01929 0.02049 0.02068 0.02079 Eigenvalues --- 0.02129 0.02143 0.02154 0.02175 0.02186 Eigenvalues --- 0.02195 0.02202 0.02213 0.02229 0.02234 Eigenvalues --- 0.02255 0.02268 0.02290 0.02305 0.02413 Eigenvalues --- 0.02476 0.02502 0.03123 0.04586 0.04694 Eigenvalues --- 0.04884 0.05088 0.05497 0.05563 0.05582 Eigenvalues --- 0.05801 0.06104 0.06284 0.06627 0.07318 Eigenvalues --- 0.07400 0.08459 0.08638 0.09900 0.12600 Eigenvalues --- 0.15078 0.15507 0.15784 0.15944 0.15959 Eigenvalues --- 0.15994 0.16001 0.16002 0.16011 0.16021 Eigenvalues --- 0.16026 0.16121 0.16191 0.16967 0.18637 Eigenvalues --- 0.19119 0.19349 0.20690 0.21998 0.22062 Eigenvalues --- 0.22355 0.22818 0.23015 0.23409 0.23760 Eigenvalues --- 0.23982 0.24477 0.24678 0.24852 0.24981 Eigenvalues --- 0.25087 0.25173 0.25808 0.26404 0.26583 Eigenvalues --- 0.27226 0.28521 0.29405 0.30088 0.31096 Eigenvalues --- 0.32188 0.33623 0.34445 0.34502 0.34532 Eigenvalues --- 0.34671 0.34741 0.34816 0.34997 0.35354 Eigenvalues --- 0.35415 0.35439 0.35466 0.35496 0.35577 Eigenvalues --- 0.35686 0.35982 0.36126 0.36543 0.37110 Eigenvalues --- 0.39627 0.40892 0.41299 0.42137 0.42340 Eigenvalues --- 0.42872 0.44216 0.45320 0.45568 0.46570 Eigenvalues --- 0.46785 0.46879 0.47225 0.47366 0.47549 Eigenvalues --- 0.47935 0.48504 0.49181 0.51298 0.51475 Eigenvalues --- 0.52637 0.53756 0.54057 0.56218 0.59269 Eigenvalues --- 0.65091 0.67583 1.26679 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 191 190 189 188 187 186 185 184 183 182 RFO step: Lambda=-2.42235783D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.21648126D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001571 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28399 -0.00000 0.00000 -0.00000 -0.00000 3.28399 R2 3.24078 -0.00000 0.00000 -0.00000 -0.00000 3.24078 R3 2.56039 0.00000 0.00000 0.00000 0.00000 2.56040 R4 2.54003 -0.00000 0.00000 -0.00000 -0.00000 2.54003 R5 2.65202 -0.00000 0.00000 -0.00000 -0.00000 2.65202 R6 1.84701 -0.00000 0.00000 -0.00000 -0.00000 1.84701 R7 2.55187 -0.00000 0.00000 -0.00000 -0.00000 2.55187 R8 2.54375 0.00000 0.00000 0.00000 0.00000 2.54375 R9 2.73198 -0.00000 0.00000 -0.00000 -0.00000 2.73198 R10 2.49770 -0.00000 0.00000 0.00000 0.00000 2.49770 R11 2.56659 0.00000 0.00000 0.00000 0.00000 2.56659 R12 2.49785 -0.00000 0.00000 -0.00000 -0.00000 2.49785 R13 2.46561 0.00000 0.00000 0.00000 0.00000 2.46561 R14 2.60519 -0.00000 0.00000 -0.00000 -0.00000 2.60519 R15 2.19787 0.00000 0.00000 0.00000 0.00000 2.19787 R16 2.04441 0.00000 0.00000 0.00000 0.00000 2.04441 R17 2.04293 -0.00000 0.00000 -0.00000 -0.00000 2.04293 R18 2.93706 0.00000 0.00000 0.00000 0.00000 2.93706 R19 2.06209 -0.00000 0.00000 -0.00000 -0.00000 2.06209 R20 2.06233 -0.00000 0.00000 -0.00000 -0.00000 2.06233 R21 2.95973 0.00000 0.00000 0.00000 0.00000 2.95973 R22 2.88182 0.00000 0.00000 0.00000 0.00000 2.88182 R23 2.89967 0.00000 0.00000 0.00000 0.00000 2.89967 R24 2.84265 0.00000 0.00000 0.00000 0.00000 2.84265 R25 2.06638 -0.00000 0.00000 -0.00000 -0.00000 2.06638 R26 2.06435 0.00000 0.00000 0.00000 0.00000 2.06435 R27 2.06555 -0.00000 0.00000 -0.00000 -0.00000 2.06555 R28 2.06492 0.00000 0.00000 0.00000 0.00000 2.06492 R29 2.59246 -0.00000 0.00000 0.00000 0.00000 2.59246 R30 2.04197 -0.00000 0.00000 -0.00000 -0.00000 2.04197 R31 2.77702 -0.00000 0.00000 -0.00000 -0.00000 2.77702 R32 2.70086 0.00000 0.00000 -0.00000 -0.00000 2.70086 R33 2.65142 -0.00000 0.00000 0.00000 0.00000 2.65142 R34 2.65026 -0.00000 0.00000 -0.00000 -0.00000 2.65026 R35 2.61765 -0.00000 0.00000 -0.00000 -0.00000 2.61765 R36 2.05050 -0.00000 0.00000 -0.00000 -0.00000 2.05050 R37 2.65080 0.00000 0.00000 0.00000 0.00000 2.65080 R38 2.04971 0.00000 0.00000 0.00000 0.00000 2.04971 R39 2.64891 0.00000 0.00000 0.00000 0.00000 2.64891 R40 2.61958 0.00000 0.00000 0.00000 0.00000 2.61958 R41 2.04993 0.00000 0.00000 0.00000 0.00000 2.04993 R42 2.04882 -0.00000 0.00000 -0.00000 -0.00000 2.04882 R43 2.63789 0.00000 0.00000 0.00000 0.00000 2.63789 R44 2.63943 0.00000 0.00000 0.00000 0.00000 2.63943 R45 2.62049 0.00000 0.00000 0.00000 0.00000 2.62049 R46 2.04610 0.00000 0.00000 0.00000 0.00000 2.04610 R47 2.61997 -0.00000 0.00000 -0.00000 -0.00000 2.61997 R48 2.62934 -0.00000 0.00000 -0.00000 -0.00000 2.62934 R49 2.04877 -0.00000 0.00000 -0.00000 -0.00000 2.04877 R50 2.61846 -0.00000 0.00000 -0.00000 -0.00000 2.61846 R51 2.04931 -0.00000 0.00000 -0.00000 -0.00000 2.04931 A1 1.56409 -0.00000 0.00000 -0.00000 -0.00000 1.56409 A2 1.85758 -0.00000 0.00000 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0.00106 D121 3.13882 0.00000 0.00000 0.00000 0.00000 3.13882 D122 -0.00061 0.00000 0.00000 0.00000 0.00000 -0.00061 D123 -0.00349 0.00000 0.00000 0.00000 0.00000 -0.00349 D124 3.14026 0.00000 0.00000 0.00000 0.00000 3.14026 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000101 0.000006 NO RMS Displacement 0.000016 0.000004 NO Predicted change in Energy=-5.529001D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965006 7.977805 6.696179 2 9 0 -2.000555 10.814035 2.790446 3 9 0 2.384592 9.355874 -0.047431 4 8 0 1.084285 8.430108 4.473323 5 7 0 1.112234 11.209731 5.093614 6 7 0 2.117111 10.937276 5.953586 7 7 0 2.694600 12.634670 4.573019 8 7 0 -0.488045 7.380430 6.491699 9 7 0 3.764725 4.202469 11.976112 10 6 0 3.038856 11.816497 5.600998 11 6 0 1.474418 12.219245 4.280177 12 6 0 -0.110568 10.438700 5.111384 13 6 0 -0.053999 9.196426 4.179093 14 6 0 -1.351653 8.342117 4.377332 15 6 0 -1.365907 7.116378 3.454369 16 6 0 -1.473552 7.894171 5.808172 17 6 0 -2.183211 7.277920 8.052647 18 6 0 -0.863215 7.031636 7.771603 19 6 0 2.980868 4.684905 11.265097 20 6 0 0.124511 6.436284 8.682369 21 6 0 -0.109843 6.366561 10.063973 22 6 0 0.820460 5.791101 10.913779 23 6 0 2.016712 5.277022 10.391876 24 6 0 2.266429 5.348593 9.014411 25 6 0 1.326446 5.923438 8.173222 26 6 0 0.067773 9.647529 2.727445 27 6 0 1.184456 9.289982 1.969985 28 6 0 1.297012 9.716448 0.655299 29 6 0 0.330566 10.498859 0.042114 30 6 0 -0.788110 10.862855 0.785097 31 6 0 -0.898399 10.436319 2.098821 32 1 0 3.991817 11.872387 6.110069 33 1 0 0.826379 12.616673 3.511537 34 1 0 0.907645 7.989445 5.327673 35 1 0 -2.211412 8.975230 4.141368 36 1 0 -2.733404 7.070023 8.959113 37 1 0 -1.019837 6.780952 10.485378 38 1 0 0.631566 5.744513 11.980850 39 1 0 3.191768 4.951528 8.610887 40 1 0 1.515264 5.972361 7.106721 41 1 0 1.959306 8.679500 2.416377 42 1 0 0.452554 10.813419 -0.988216 43 1 0 -1.576567 11.472911 0.358252 44 1 0 -0.940310 11.089424 4.830621 45 1 0 -0.256495 10.114574 6.143208 46 1 0 -0.483925 6.497376 3.634077 47 1 0 -2.259252 6.513441 3.636410 48 1 0 -1.368446 7.423869 2.405820 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.922308 0.000000 3 F 8.717428 5.423033 0.000000 4 O 4.641381 4.246343 4.794274 0.000000 5 N 5.444028 3.892380 5.611241 2.848130 0.000000 6 N 5.927716 5.193825 6.211649 3.089304 1.350393 7 N 7.630552 5.341981 5.674078 4.503487 2.192111 8 N 2.556170 5.270352 7.410442 2.765481 4.379393 9 N 9.349873 12.701485 13.154009 9.019397 10.173800 10 C 7.209808 5.856603 6.195763 4.069352 2.082660 11 C 6.598133 4.033529 5.268349 3.814063 1.346097 12 C 4.088446 3.016568 5.831955 2.422651 1.445700 13 C 4.036671 2.886881 4.882178 1.403391 2.499969 14 C 2.848277 3.008266 5.879265 2.439416 3.847987 15 C 3.715980 3.810018 5.598588 2.961013 5.058047 16 C 1.737810 4.232022 7.163096 2.934549 4.264952 17 C 1.714949 6.342573 9.528588 4.981528 5.922412 18 C 2.543481 6.357044 8.779956 4.077638 5.341395 19 C 8.189727 11.584496 12.253441 7.984470 9.173459 20 C 3.983259 7.641686 9.478470 4.755267 6.053144 21 C 4.700010 8.732641 10.835068 6.077790 7.046576 22 C 6.074502 9.958742 11.631950 6.965158 7.957449 23 C 6.765347 10.226372 11.213898 6.770571 8.005416 24 C 6.297211 9.317508 9.909049 5.613793 7.145470 25 C 4.981831 7.997572 8.971089 4.475632 6.121663 26 C 5.266552 2.375434 3.626658 2.358708 3.021610 27 C 6.424698 3.624940 2.348326 2.648796 3.667112 28 C 7.594729 4.078909 1.344125 4.034505 4.686436 29 C 7.841753 3.617567 2.352329 4.948075 5.160814 30 C 6.928440 2.343892 3.609727 4.798660 4.721753 31 C 5.608106 1.354903 4.068389 3.687030 3.689119 32 H 7.994290 6.931705 6.843305 4.793951 3.124786 33 H 6.784956 3.429436 5.072188 4.303356 2.136391 34 H 4.107355 4.782620 5.739359 0.977393 3.235255 35 H 2.844261 2.291431 6.230103 3.356929 4.116600 36 H 2.449199 7.253079 10.608338 6.045402 6.846035 37 H 4.424270 8.742971 11.364877 6.579653 7.295952 38 H 6.771313 10.820890 12.680481 7.986259 8.805320 39 H 7.122522 9.757394 9.747629 5.801847 7.474006 40 H 4.925765 7.377874 7.961519 3.627815 5.625396 41 H 6.561854 4.514052 2.590116 2.249197 3.779841 42 H 8.875266 4.505112 2.596590 5.992301 6.130326 43 H 7.369725 2.555279 4.509679 5.768241 5.451842 44 H 4.154740 2.315659 6.152688 3.361341 2.072819 45 H 3.493936 3.843437 6.773107 2.724635 2.043143 46 H 4.209976 4.652464 5.472925 2.626608 5.185003 47 H 3.464771 4.390636 6.573842 3.943764 5.962005 48 H 4.611185 3.469975 4.882252 3.361990 5.264101 6 7 8 9 10 6 N 0.000000 7 N 2.262876 0.000000 8 N 4.441572 6.435651 0.000000 9 N 9.183849 11.271778 7.633103 0.000000 10 C 1.321727 1.358182 5.736817 9.957028 0.000000 11 C 2.203814 1.321808 5.670646 11.346437 2.086681 12 C 2.433194 3.602927 3.376504 10.051516 3.472307 13 C 3.300470 4.419445 2.972269 10.015775 4.295618 14 C 4.609962 5.902242 2.478146 10.052634 5.731077 15 C 5.742540 6.941947 3.172655 10.365054 6.789777 16 C 4.708980 6.432062 1.304747 8.894475 5.982423 17 C 6.024094 8.037140 2.306654 7.760793 7.340248 18 C 5.238468 7.367698 1.378609 6.862937 6.544660 19 C 8.249265 10.395414 6.487260 1.163064 9.107414 20 C 5.628112 7.868424 2.462858 5.393499 6.850909 21 C 6.538046 8.792307 3.732574 4.832375 7.715845 22 C 7.264154 9.515886 4.877801 3.510128 8.333806 23 C 7.193537 9.404978 5.090139 2.592299 8.170803 24 C 6.373721 8.543782 4.252007 3.511433 7.354034 25 C 5.539901 7.737825 2.871014 4.834140 6.654084 26 C 4.033760 4.385130 4.429253 11.351386 4.667875 27 C 4.410499 4.499251 5.185513 11.517949 4.796492 28 C 5.498621 5.081122 6.535057 12.831772 5.648377 29 C 6.191079 5.538903 7.210539 13.923300 6.322357 30 C 5.929514 5.442146 6.691983 13.795937 6.224789 31 C 4.919703 4.885084 5.366957 12.576426 5.447211 32 H 2.100819 2.150900 6.355508 9.658658 1.081856 33 H 3.232641 2.148794 6.166629 12.291531 3.146614 34 H 3.247196 5.033967 1.916718 8.167364 4.388974 35 H 5.086244 6.135697 3.322264 10.948821 6.145619 36 H 6.893209 8.925601 3.350540 7.716918 8.192981 37 H 6.903087 9.111479 4.073284 5.635858 8.104744 38 H 8.093179 10.325035 5.836140 3.492077 9.130529 39 H 6.636664 8.693804 4.891987 3.494868 7.497374 40 H 5.132477 7.224738 2.524709 5.648324 6.224345 41 H 4.199322 4.564551 4.928018 10.709429 4.598694 42 H 7.139658 6.266662 8.283675 14.924776 7.149326 43 H 6.725915 6.112022 7.453353 14.709297 6.993323 44 H 3.260679 3.958120 4.089054 10.982966 4.117751 45 H 2.519286 4.186327 2.765973 9.227458 3.748316 46 H 5.644309 6.975027 2.990953 9.638836 6.676212 47 H 6.640194 7.930153 3.470089 10.544170 7.749320 48 H 6.089317 6.953959 4.179880 11.327725 6.994902 11 12 13 14 15 11 C 0.000000 12 C 2.524565 0.000000 13 C 3.388763 1.554224 0.000000 14 C 4.798775 2.544560 1.566221 0.000000 15 C 5.898191 3.919107 2.563772 1.534438 0.000000 16 C 5.452666 2.969489 2.522874 1.504267 2.481318 17 C 7.212938 4.789302 4.818571 3.915603 4.673141 18 C 6.675768 4.387634 4.271682 3.671104 4.347228 19 C 10.383871 8.973925 8.931724 8.921168 9.263585 20 C 7.392171 5.369035 5.284860 4.934025 5.478673 21 C 8.379504 6.411744 6.530166 6.146771 6.769549 22 C 9.260312 7.492315 7.597164 7.345127 7.885389 23 C 9.265064 7.684519 7.632053 7.544231 7.934378 24 C 8.381295 6.840535 6.600795 6.599561 6.872627 25 C 7.403708 5.641583 5.345198 5.237461 5.562324 26 C 3.317130 2.518118 1.524994 2.537912 2.998430 27 C 3.741878 3.586785 2.534301 3.622929 3.665010 28 C 4.408538 4.728596 3.809564 4.770507 4.656854 29 C 4.714797 5.088783 4.354173 5.125965 5.095359 30 C 4.378860 4.399515 3.851638 4.424461 4.636265 31 C 3.683396 3.113875 2.564738 3.127736 3.616363 32 H 3.131471 4.458967 5.220925 6.634595 7.640521 33 H 1.081069 2.860235 3.594271 4.874961 5.921370 34 H 4.394279 2.661275 1.923745 2.476278 3.072548 35 H 4.912052 2.737923 2.169051 1.093480 2.154571 36 H 8.130972 5.747371 5.877873 4.951785 5.672248 37 H 8.619795 6.563970 6.821772 6.313126 7.047507 38 H 10.096184 8.353187 8.558803 8.276122 8.864130 39 H 8.632731 7.298013 6.942258 7.075433 7.214476 40 H 6.856718 5.154889 4.629059 4.613515 4.790574 41 H 4.029723 3.826516 2.725395 3.862851 3.818091 42 H 5.547659 6.136989 5.438046 6.176698 6.058999 43 H 5.024642 5.080454 4.701003 5.099555 5.348803 44 H 2.722205 1.091211 2.189402 2.814671 4.226144 45 H 3.300998 1.091336 2.177555 2.731171 4.177299 46 H 6.082133 4.225620 2.786888 2.169895 1.092406 47 H 6.849156 4.711693 3.515118 2.171810 1.093040 48 H 5.881389 4.241644 2.830941 2.174930 1.092708 16 17 18 19 20 16 C 0.000000 17 C 2.433321 0.000000 18 C 2.229695 1.371871 0.000000 19 C 7.740755 6.611450 5.699879 0.000000 20 C 3.597256 2.535839 1.469538 4.230437 0.000000 21 C 4.722832 3.029003 2.502969 3.717952 1.403073 22 C 5.979349 4.406670 3.774514 2.452439 2.424829 23 C 6.327856 5.207201 4.270654 1.429236 2.801201 24 C 5.545033 4.944349 3.764555 2.452855 2.425106 25 C 4.161399 3.763888 2.486768 3.718974 1.402459 26 C 3.865336 6.248180 5.757879 10.295886 6.765828 27 C 4.872882 7.237980 6.553767 10.527723 7.370426 28 C 6.127709 8.531068 7.906742 11.862530 8.750319 29 C 6.579260 8.992339 8.555218 12.914392 9.549921 30 C 5.874879 8.222856 7.968384 12.735881 9.099138 31 C 4.533498 6.861069 6.616159 11.495569 7.771083 32 H 6.766653 7.938117 7.054424 8.902597 7.150105 33 H 5.732908 7.627686 7.224647 11.299224 8.088716 34 H 2.431061 4.181524 3.166408 7.104312 3.778835 35 H 2.119283 4.263773 4.332874 9.803784 5.702935 36 H 3.492116 1.080562 2.215685 6.607515 2.940389 37 H 4.829220 2.742005 2.729825 4.583341 2.163138 38 H 6.866914 5.070018 4.648529 2.674751 3.408171 39 H 6.187048 5.883377 4.634019 2.675892 3.408471 40 H 3.783200 4.034597 2.687246 4.593216 2.152228 41 H 4.889328 7.133892 6.273797 9.762184 6.903705 42 H 7.643480 10.059037 9.631592 13.931789 10.620129 43 H 6.520707 8.784628 8.671308 13.631087 9.876852 44 H 3.383725 5.143327 5.012082 9.889185 6.133638 45 H 2.554147 3.924895 3.538967 8.136067 4.485791 46 H 2.767144 4.797976 4.189082 8.574515 5.085192 47 H 2.690779 4.482562 4.395141 9.433943 5.581217 48 H 3.436310 5.707170 5.403770 10.242326 6.526815 21 22 23 24 25 21 C 0.000000 22 C 1.385203 0.000000 23 C 2.411816 1.402741 0.000000 24 C 2.790073 2.427806 1.401745 0.000000 25 C 2.415414 2.790016 2.411793 1.386223 0.000000 26 C 8.038715 9.080454 9.035662 7.927224 6.716368 27 C 8.702543 9.610729 9.366149 8.144271 7.059315 28 C 10.085838 10.994174 10.725082 9.481174 8.420627 29 C 10.849309 11.857322 11.714446 10.524966 9.383026 30 C 10.333163 11.441171 11.461185 10.366239 9.135293 31 C 8.979332 10.111183 10.192693 9.150218 7.887610 32 H 7.922821 8.373481 8.107635 7.346568 6.837455 33 H 9.103561 10.068845 10.130470 9.229320 8.171950 34 H 5.108970 6.003741 5.850933 4.734177 3.541318 35 H 6.804337 8.074434 8.403727 7.546529 6.171363 36 H 2.932345 4.252800 5.275535 5.288167 4.291231 37 H 1.085076 2.133078 3.389864 3.874911 3.403885 38 H 2.147336 1.084662 2.159171 3.410175 3.874649 39 H 3.874843 3.410468 2.158384 1.084778 2.148391 40 H 3.397309 3.874184 3.395171 2.143039 1.084191 41 H 8.253290 9.046859 8.671143 7.397521 6.413864 42 H 11.926513 12.923487 12.751658 11.541534 10.421495 43 H 11.064679 12.224887 12.327786 11.278519 10.014884 44 H 7.098104 8.256958 8.570622 7.793870 6.557330 45 H 5.426003 6.527680 6.827926 6.109299 4.918565 46 H 6.442097 7.429287 7.308234 6.150784 4.920435 47 H 6.779019 7.935143 8.090051 7.124714 5.812745 48 H 7.832579 8.935469 8.935622 7.822567 6.540387 26 27 28 29 30 26 C 0.000000 27 C 1.395911 0.000000 28 C 2.410304 1.386701 0.000000 29 C 2.829280 2.430473 1.386428 0.000000 30 C 2.445868 2.787276 2.383030 1.391386 0.000000 31 C 1.396728 2.380961 2.724299 2.396730 1.385629 32 H 5.638285 5.629422 6.454809 7.218824 7.226492 33 H 3.163241 3.683948 4.097670 4.094858 3.621592 34 H 3.196218 3.611383 4.996521 5.879397 5.636228 35 H 2.765113 4.043005 5.001112 5.058358 4.105298 36 H 7.302316 8.314190 9.602143 10.032831 9.218692 37 H 8.341803 9.146915 10.517384 11.167282 10.526684 38 H 10.058673 10.634541 12.020283 12.854098 12.391844 39 H 8.150255 8.182485 9.464985 10.601096 10.584243 40 H 5.897470 6.123896 7.462350 8.473569 8.317776 41 H 2.147496 1.082750 2.148322 3.405875 3.869937 42 H 3.913246 3.406977 2.148860 1.084163 2.164793 43 H 3.413056 3.871190 3.380956 2.164689 1.084449 44 H 2.742014 3.991975 4.931936 4.989359 4.054722 45 H 3.462761 4.491334 5.717432 6.141308 5.436165 46 H 3.324127 3.653950 4.733633 5.438517 5.221745 47 H 4.007964 4.727079 5.638554 5.959000 5.404780 48 H 2.666615 3.192122 3.927456 4.234303 3.845798 31 32 33 34 35 31 C 0.000000 32 H 6.485878 0.000000 33 H 3.118424 4.162490 0.000000 34 H 4.435592 5.020109 4.971538 0.000000 35 H 2.833864 7.123858 4.783823 3.479599 0.000000 36 H 7.858931 8.741187 8.550641 5.223977 5.207010 37 H 9.149360 8.377512 9.278933 5.637159 6.817710 38 H 11.045739 9.127333 10.908428 7.027141 8.943016 39 H 9.445603 7.402193 9.505413 5.022515 8.084623 40 H 7.129639 6.475874 7.585960 2.757325 5.630156 41 H 3.369531 5.288572 4.240782 3.171405 4.523045 42 H 3.390734 8.002090 4.862021 6.933425 6.065335 43 H 2.136356 8.015603 4.126203 6.557514 4.577489 44 H 2.809099 5.155181 2.682100 3.643058 2.561364 45 H 4.107630 4.597734 3.789301 2.556657 3.021121 46 H 4.247832 7.419807 6.259209 2.651604 3.062893 47 H 4.427762 8.597276 6.840040 3.881777 2.513498 48 H 3.064319 7.889436 5.745005 3.746691 2.475770 36 37 38 39 40 36 H 0.000000 37 H 2.312868 0.000000 38 H 4.712844 2.457189 0.000000 39 H 6.302138 4.959649 4.305822 0.000000 40 H 4.763129 4.300683 4.958828 2.472909 0.000000 41 H 8.210928 8.808436 10.092383 7.334077 5.433701 42 H 11.095616 12.250391 13.925607 11.576175 9.491744 43 H 9.731316 11.175111 13.144398 11.548656 9.238902 44 H 6.034502 7.109538 9.064472 8.308926 6.115130 45 H 4.830496 5.527221 7.346030 6.681093 4.607105 46 H 5.808966 6.878076 8.454569 6.377225 4.041244 47 H 5.372687 6.965348 8.864410 7.543117 5.155851 48 H 6.703280 8.112590 9.924791 8.087699 5.702730 41 42 43 44 45 41 H 0.000000 42 H 4.291289 0.000000 43 H 4.953930 2.522943 0.000000 44 H 4.477062 5.989584 4.533649 0.000000 45 H 4.567109 7.200579 6.087149 1.772236 0.000000 46 H 3.494830 6.393029 6.056472 4.767275 4.408127 47 H 4.896583 6.872472 5.984039 4.909722 4.823197 48 H 3.556776 5.130748 4.542091 4.415796 4.737552 46 47 48 46 H 0.000000 47 H 1.775401 0.000000 48 H 1.774650 1.771091 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2295882 0.0722157 0.0655256 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2351213594 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-53453.chk" B after Tr= -0.000010 -0.000005 0.000008 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40649283. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1299. Iteration 1 A*A^-1 deviation from orthogonality is 2.19D-15 for 1650 1458. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1299. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3118 1481. Error on total polarization charges = 0.00935 SCF Done: E(RAPF) = -1794.20712089 A.U. after 3 cycles NFock= 3 Conv=0.56D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000007 0.000000260 -0.000000061 2 9 0.000000341 0.000000763 0.000000498 3 9 0.000000025 0.000000689 0.000000048 4 8 -0.000000018 0.000000003 0.000000017 5 7 0.000000230 0.000000054 0.000000396 6 7 0.000000459 -0.000000381 0.000000369 7 7 0.000000541 -0.000000208 0.000000730 8 7 -0.000000222 0.000000040 -0.000000294 9 7 -0.000000503 -0.000001625 -0.000000916 10 6 0.000000508 -0.000000334 0.000000516 11 6 0.000000593 0.000000013 0.000000642 12 6 0.000000178 0.000000010 0.000000352 13 6 0.000000024 0.000000369 0.000000013 14 6 -0.000000049 0.000000496 0.000000048 15 6 -0.000000212 0.000000595 -0.000000213 16 6 -0.000000015 0.000000151 -0.000000133 17 6 -0.000000182 -0.000000094 -0.000000120 18 6 -0.000000168 -0.000000304 -0.000000178 19 6 -0.000000258 -0.000001487 -0.000000636 20 6 -0.000000193 -0.000000563 -0.000000310 21 6 -0.000000180 -0.000000753 -0.000000349 22 6 -0.000000210 -0.000001051 -0.000000510 23 6 -0.000000439 -0.000001067 -0.000000683 24 6 -0.000000361 -0.000000920 -0.000000628 25 6 -0.000000252 -0.000000662 -0.000000490 26 6 0.000000050 0.000000546 0.000000149 27 6 -0.000000060 0.000000547 0.000000161 28 6 0.000000053 0.000000663 0.000000321 29 6 0.000000148 0.000000994 0.000000265 30 6 0.000000174 0.000001011 0.000000456 31 6 0.000000215 0.000000694 0.000000566 32 1 0.000000471 -0.000000624 0.000000504 33 1 0.000000522 0.000000274 0.000000720 34 1 -0.000000062 -0.000000055 -0.000000102 35 1 0.000000027 0.000000593 0.000000127 36 1 -0.000000095 -0.000000199 -0.000000146 37 1 -0.000000122 -0.000000680 -0.000000279 38 1 -0.000000208 -0.000001203 -0.000000503 39 1 -0.000000430 -0.000000987 -0.000000707 40 1 -0.000000337 -0.000000465 -0.000000511 41 1 -0.000000067 0.000000339 -0.000000056 42 1 0.000000157 0.000001146 0.000000377 43 1 0.000000266 0.000001196 0.000000568 44 1 0.000000349 0.000000325 0.000000447 45 1 0.000000242 -0.000000046 0.000000308 46 1 -0.000000363 0.000000448 -0.000000352 47 1 -0.000000342 0.000000696 -0.000000287 48 1 -0.000000234 0.000000790 -0.000000134 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001625 RMS 0.000000498 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000260 RMS 0.000000045 Search for a local minimum. Step number 192 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 192 DE= -3.96D-11 DEPred=-5.53D-12 R= 7.16D+00 Trust test= 7.16D+00 RLast= 4.70D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 -1 -1 -1 0 0 -1 0 -1 -1 -1 0 -1 0 0 0 ITU= -1 -1 0 -1 -1 0 0 -1 0 0 -1 -1 -1 -1 0 0 -1 0 -1 -1 ITU= 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 ITU= -1 -1 0 -1 -1 -1 -1 0 -1 0 0 -1 0 -1 -1 -1 0 -1 0 0 ITU= -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 Eigenvalues --- 0.00222 0.00286 0.00302 0.00402 0.00504 Eigenvalues --- 0.00813 0.00948 0.01268 0.01473 0.01637 Eigenvalues --- 0.01795 0.01929 0.02049 0.02068 0.02079 Eigenvalues --- 0.02129 0.02143 0.02154 0.02175 0.02186 Eigenvalues --- 0.02195 0.02202 0.02213 0.02229 0.02234 Eigenvalues --- 0.02255 0.02268 0.02290 0.02305 0.02413 Eigenvalues --- 0.02476 0.02502 0.03123 0.04586 0.04694 Eigenvalues --- 0.04884 0.05088 0.05497 0.05563 0.05582 Eigenvalues --- 0.05801 0.06104 0.06284 0.06627 0.07318 Eigenvalues --- 0.07400 0.08459 0.08638 0.09900 0.12600 Eigenvalues --- 0.15078 0.15507 0.15784 0.15944 0.15959 Eigenvalues --- 0.15994 0.16001 0.16002 0.16011 0.16021 Eigenvalues --- 0.16026 0.16121 0.16191 0.16967 0.18637 Eigenvalues --- 0.19119 0.19349 0.20690 0.21998 0.22062 Eigenvalues --- 0.22355 0.22818 0.23015 0.23409 0.23760 Eigenvalues --- 0.23982 0.24477 0.24678 0.24852 0.24981 Eigenvalues --- 0.25087 0.25173 0.25808 0.26404 0.26583 Eigenvalues --- 0.27226 0.28521 0.29405 0.30088 0.31096 Eigenvalues --- 0.32188 0.33623 0.34445 0.34502 0.34532 Eigenvalues --- 0.34671 0.34741 0.34816 0.34997 0.35354 Eigenvalues --- 0.35415 0.35439 0.35466 0.35496 0.35577 Eigenvalues --- 0.35686 0.35982 0.36126 0.36543 0.37110 Eigenvalues --- 0.39627 0.40892 0.41299 0.42137 0.42340 Eigenvalues --- 0.42872 0.44216 0.45320 0.45568 0.46570 Eigenvalues --- 0.46785 0.46879 0.47225 0.47366 0.47549 Eigenvalues --- 0.47935 0.48504 0.49181 0.51298 0.51475 Eigenvalues --- 0.52637 0.53756 0.54057 0.56218 0.59269 Eigenvalues --- 0.65091 0.67583 1.26679 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 192 191 190 189 188 187 186 185 184 183 RFO step: Lambda=-2.73636634D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.21648123D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001790 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28399 -0.00000 0.00000 0.00000 0.00000 3.28399 R2 3.24078 0.00000 0.00000 0.00000 0.00000 3.24078 R3 2.56040 -0.00000 0.00000 -0.00000 -0.00000 2.56039 R4 2.54003 0.00000 0.00000 0.00000 0.00000 2.54003 R5 2.65202 0.00000 0.00000 0.00000 0.00000 2.65202 R6 1.84701 0.00000 0.00000 0.00000 0.00000 1.84701 R7 2.55187 0.00000 0.00000 0.00000 0.00000 2.55187 R8 2.54375 -0.00000 0.00000 -0.00000 -0.00000 2.54375 R9 2.73198 0.00000 0.00000 0.00000 0.00000 2.73198 R10 2.49770 0.00000 0.00000 -0.00000 -0.00000 2.49770 R11 2.56659 -0.00000 0.00000 -0.00000 -0.00000 2.56659 R12 2.49785 -0.00000 0.00000 0.00000 0.00000 2.49785 R13 2.46561 -0.00000 0.00000 -0.00000 -0.00000 2.46561 R14 2.60519 0.00000 0.00000 0.00000 0.00000 2.60519 R15 2.19787 -0.00000 0.00000 -0.00000 -0.00000 2.19787 R16 2.04441 -0.00000 0.00000 -0.00000 -0.00000 2.04441 R17 2.04293 0.00000 0.00000 0.00000 0.00000 2.04293 R18 2.93706 -0.00000 0.00000 -0.00000 -0.00000 2.93706 R19 2.06209 0.00000 0.00000 0.00000 0.00000 2.06209 R20 2.06233 0.00000 0.00000 0.00000 0.00000 2.06233 R21 2.95973 -0.00000 0.00000 -0.00000 -0.00000 2.95973 R22 2.88182 -0.00000 0.00000 -0.00000 -0.00000 2.88182 R23 2.89967 -0.00000 0.00000 -0.00000 -0.00000 2.89967 R24 2.84265 -0.00000 0.00000 -0.00000 -0.00000 2.84265 R25 2.06638 0.00000 0.00000 0.00000 0.00000 2.06638 R26 2.06435 -0.00000 0.00000 -0.00000 -0.00000 2.06435 R27 2.06555 0.00000 0.00000 0.00000 0.00000 2.06555 R28 2.06492 -0.00000 0.00000 -0.00000 -0.00000 2.06492 R29 2.59246 0.00000 0.00000 -0.00000 -0.00000 2.59246 R30 2.04197 0.00000 0.00000 0.00000 0.00000 2.04197 R31 2.77702 0.00000 0.00000 0.00000 0.00000 2.77702 R32 2.70086 0.00000 0.00000 0.00000 0.00000 2.70086 R33 2.65142 0.00000 0.00000 -0.00000 -0.00000 2.65142 R34 2.65026 0.00000 0.00000 0.00000 0.00000 2.65026 R35 2.61765 0.00000 0.00000 0.00000 0.00000 2.61765 R36 2.05050 0.00000 0.00000 0.00000 0.00000 2.05050 R37 2.65080 -0.00000 0.00000 -0.00000 -0.00000 2.65080 R38 2.04971 -0.00000 0.00000 0.00000 0.00000 2.04971 R39 2.64891 0.00000 0.00000 0.00000 0.00000 2.64891 R40 2.61958 0.00000 0.00000 -0.00000 -0.00000 2.61958 R41 2.04993 -0.00000 0.00000 -0.00000 -0.00000 2.04993 R42 2.04882 0.00000 0.00000 0.00000 0.00000 2.04882 R43 2.63789 -0.00000 0.00000 -0.00000 -0.00000 2.63789 R44 2.63943 -0.00000 0.00000 -0.00000 -0.00000 2.63943 R45 2.62049 -0.00000 0.00000 -0.00000 -0.00000 2.62049 R46 2.04610 -0.00000 0.00000 -0.00000 -0.00000 2.04610 R47 2.61997 0.00000 0.00000 0.00000 0.00000 2.61997 R48 2.62934 0.00000 0.00000 0.00000 0.00000 2.62934 R49 2.04877 0.00000 0.00000 0.00000 0.00000 2.04877 R50 2.61846 0.00000 0.00000 0.00000 0.00000 2.61846 R51 2.04931 0.00000 0.00000 0.00000 0.00000 2.04931 A1 1.56409 0.00000 0.00000 0.00000 0.00000 1.56409 A2 1.85758 0.00000 0.00000 0.00000 0.00000 1.85758 A3 1.91338 -0.00000 0.00000 -0.00000 -0.00000 1.91338 A4 2.11061 0.00000 0.00000 0.00000 0.00000 2.11061 A5 2.25878 0.00000 0.00000 0.00000 0.00000 2.25878 A6 1.78733 0.00000 0.00000 0.00000 0.00000 1.78734 A7 1.78476 0.00000 0.00000 -0.00000 -0.00000 1.78476 A8 1.96107 0.00000 0.00000 0.00000 0.00000 1.96107 A9 2.01072 -0.00000 0.00000 -0.00000 -0.00000 2.01072 A10 2.12132 0.00000 0.00000 0.00000 0.00000 2.12132 A11 2.15113 0.00000 0.00000 -0.00000 -0.00000 2.15113 A12 1.92858 0.00000 0.00000 0.00000 0.00000 1.92858 A13 2.14607 -0.00000 0.00000 -0.00000 -0.00000 2.14607 A14 2.20848 -0.00000 0.00000 -0.00000 -0.00000 2.20848 A15 1.96939 0.00000 0.00000 0.00000 0.00000 1.96939 A16 1.89858 -0.00000 0.00000 -0.00000 -0.00000 1.89858 A17 1.85784 -0.00000 0.00000 0.00000 0.00000 1.85784 A18 1.92835 -0.00000 0.00000 -0.00000 -0.00000 1.92835 A19 1.91199 -0.00000 0.00000 0.00000 0.00000 1.91199 A20 1.89515 0.00000 0.00000 0.00000 0.00000 1.89515 A21 1.91794 0.00000 0.00000 0.00000 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2.09597 A59 2.09304 0.00000 0.00000 0.00000 0.00000 2.09304 A60 2.09057 -0.00000 0.00000 -0.00000 -0.00000 2.09057 A61 2.09303 -0.00000 0.00000 -0.00000 -0.00000 2.09303 A62 2.09958 0.00000 0.00000 0.00000 0.00000 2.09958 A63 2.10886 -0.00000 0.00000 -0.00000 -0.00000 2.10886 A64 2.08274 -0.00000 0.00000 -0.00000 -0.00000 2.08274 A65 2.09156 0.00000 0.00000 0.00000 0.00000 2.09156 A66 2.09976 0.00000 0.00000 0.00000 0.00000 2.09976 A67 2.14152 -0.00000 0.00000 -0.00000 -0.00000 2.14152 A68 2.04182 0.00000 0.00000 0.00000 0.00000 2.04182 A69 2.09510 -0.00000 0.00000 -0.00000 -0.00000 2.09510 A70 2.08655 0.00000 0.00000 0.00000 0.00000 2.08655 A71 2.10154 -0.00000 0.00000 -0.00000 -0.00000 2.10154 A72 2.07013 0.00000 0.00000 0.00000 0.00000 2.07013 A73 2.07623 -0.00000 0.00000 -0.00000 -0.00000 2.07623 A74 2.13682 -0.00000 0.00000 0.00000 0.00000 2.13682 A75 2.06226 -0.00000 0.00000 -0.00000 -0.00000 2.06226 A76 2.10090 0.00000 0.00000 0.00000 0.00000 2.10090 A77 2.12003 0.00000 0.00000 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0.00000 0.00000 3.14057 D85 0.00632 -0.00000 0.00000 0.00000 0.00000 0.00632 D86 3.13841 -0.00000 0.00000 -0.00000 -0.00000 3.13841 D87 -3.11651 -0.00000 0.00000 0.00000 0.00000 -3.11651 D88 0.01558 0.00000 0.00000 0.00000 0.00000 0.01558 D89 3.13927 0.00000 0.00000 0.00000 0.00000 3.13927 D90 0.00104 0.00000 0.00000 0.00000 0.00000 0.00104 D91 0.00714 0.00000 0.00000 0.00000 0.00000 0.00714 D92 -3.13109 0.00000 0.00000 0.00000 0.00000 -3.13109 D93 3.14085 0.00000 0.00000 -0.00000 -0.00000 3.14085 D94 0.00279 0.00000 0.00000 0.00000 0.00000 0.00279 D95 -0.00411 0.00000 0.00000 -0.00000 -0.00000 -0.00411 D96 3.14101 0.00000 0.00000 -0.00000 -0.00000 3.14101 D97 -0.00013 -0.00000 0.00000 -0.00000 -0.00000 -0.00013 D98 -3.13335 0.00000 0.00000 -0.00000 -0.00000 -3.13335 D99 3.13792 -0.00000 0.00000 -0.00000 -0.00000 3.13792 D100 0.00470 0.00000 0.00000 -0.00000 -0.00000 0.00470 D101 -3.12829 0.00000 0.00000 -0.00000 -0.00000 -3.12829 D102 0.01275 0.00000 0.00000 -0.00000 -0.00000 0.01275 D103 0.00008 -0.00000 0.00000 -0.00000 -0.00000 0.00008 D104 3.14111 -0.00000 0.00000 -0.00000 -0.00000 3.14111 D105 -0.01083 0.00000 0.00000 0.00000 0.00000 -0.01083 D106 3.12856 0.00000 0.00000 0.00000 0.00000 3.12856 D107 -3.13886 0.00000 0.00000 0.00000 0.00000 -3.13885 D108 0.00054 0.00000 0.00000 0.00000 0.00000 0.00054 D109 3.14109 -0.00000 0.00000 -0.00000 -0.00000 3.14109 D110 -0.00063 -0.00000 0.00000 0.00000 0.00000 -0.00063 D111 0.00006 -0.00000 0.00000 -0.00000 -0.00000 0.00006 D112 3.14153 0.00000 0.00000 -0.00000 -0.00000 3.14153 D113 -3.14116 0.00000 0.00000 0.00000 0.00000 -3.14116 D114 0.00016 0.00000 0.00000 0.00000 0.00000 0.00016 D115 0.00055 0.00000 0.00000 0.00000 0.00000 0.00055 D116 -3.14131 0.00000 0.00000 0.00000 0.00000 -3.14131 D117 0.00006 -0.00000 0.00000 -0.00000 -0.00000 0.00006 D118 -3.14080 -0.00000 0.00000 -0.00000 -0.00000 -3.14080 D119 -3.14126 0.00000 0.00000 -0.00000 -0.00000 -3.14126 D120 0.00106 0.00000 0.00000 -0.00000 -0.00000 0.00106 D121 3.13882 -0.00000 0.00000 -0.00000 -0.00000 3.13882 D122 -0.00061 -0.00000 0.00000 -0.00000 -0.00000 -0.00061 D123 -0.00349 -0.00000 0.00000 -0.00000 -0.00000 -0.00349 D124 3.14026 -0.00000 0.00000 -0.00000 -0.00000 3.14026 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 0.000018 0.000004 NO Predicted change in Energy=-6.815479D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965001 7.977810 6.696178 2 9 0 -2.000557 10.814028 2.790445 3 9 0 2.384596 9.355883 -0.047431 4 8 0 1.084289 8.430111 4.473325 5 7 0 1.112228 11.209735 5.093616 6 7 0 2.117103 10.937283 5.953591 7 7 0 2.694589 12.634682 4.573029 8 7 0 -0.488042 7.380426 6.491697 9 7 0 3.764719 4.202453 11.976109 10 6 0 3.038844 11.816510 5.601008 11 6 0 1.474411 12.219252 4.280182 12 6 0 -0.110572 10.438701 5.111381 13 6 0 -0.053997 9.196426 4.179092 14 6 0 -1.351648 8.342113 4.377329 15 6 0 -1.365898 7.116374 3.454368 16 6 0 -1.473548 7.894169 5.808170 17 6 0 -2.183206 7.277926 8.052648 18 6 0 -0.863212 7.031637 7.771602 19 6 0 2.980864 4.684893 11.265096 20 6 0 0.124513 6.436284 8.682368 21 6 0 -0.109828 6.366590 10.063976 22 6 0 0.820473 5.791126 10.913782 23 6 0 2.016710 5.277014 10.391874 24 6 0 2.266414 5.348557 9.014405 25 6 0 1.326433 5.923406 8.173217 26 6 0 0.067775 9.647529 2.727445 27 6 0 1.184460 9.289987 1.969985 28 6 0 1.297015 9.716452 0.655299 29 6 0 0.330566 10.498860 0.042113 30 6 0 -0.788112 10.862852 0.785096 31 6 0 -0.898400 10.436316 2.098820 32 1 0 3.991803 11.872404 6.110083 33 1 0 0.826372 12.616678 3.511540 34 1 0 0.907649 7.989448 5.327674 35 1 0 -2.211410 8.975223 4.141363 36 1 0 -2.733398 7.070031 8.959115 37 1 0 -1.019808 6.781007 10.485383 38 1 0 0.631591 5.744560 11.980856 39 1 0 3.191740 4.951467 8.610879 40 1 0 1.515239 5.972308 7.106713 41 1 0 1.959312 8.679507 2.416377 42 1 0 0.452553 10.813420 -0.988217 43 1 0 -1.576572 11.472905 0.358251 44 1 0 -0.940315 11.089423 4.830615 45 1 0 -0.256503 10.114576 6.143205 46 1 0 -0.483915 6.497373 3.634079 47 1 0 -2.259242 6.513435 3.636406 48 1 0 -1.368434 7.423863 2.405819 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.922300 0.000000 3 F 8.717427 5.423033 0.000000 4 O 4.641379 4.246341 4.794276 0.000000 5 N 5.444018 3.892378 5.611243 2.848131 0.000000 6 N 5.927705 5.193823 6.211654 3.089305 1.350393 7 N 7.630542 5.341983 5.674087 4.503490 2.192111 8 N 2.556170 5.270349 7.410443 2.765482 4.379395 9 N 9.349873 12.701486 13.154015 9.019400 10.173811 10 C 7.209797 5.856603 6.195772 4.069355 2.082660 11 C 6.598124 4.033531 5.268354 3.814064 1.346097 12 C 4.088438 3.016564 5.831955 2.422652 1.445700 13 C 4.036668 2.886879 4.882178 1.403391 2.499969 14 C 2.848277 3.008263 5.879265 2.439416 3.847987 15 C 3.715985 3.810017 5.598589 2.961013 5.058048 16 C 1.737811 4.232018 7.163096 2.934549 4.264950 17 C 1.714949 6.342567 9.528589 4.981527 5.922404 18 C 2.543481 6.357040 8.779957 4.077637 5.341392 19 C 8.189726 11.584496 12.253446 7.984472 9.173468 20 C 3.983259 7.641683 9.478472 4.755267 6.053145 21 C 4.700012 8.732629 10.835063 6.077781 7.046556 22 C 6.074503 9.958733 11.631946 6.965151 7.957435 23 C 6.765346 10.226371 11.213902 6.770573 8.005423 24 C 6.297209 9.317515 9.909062 5.613805 7.145498 25 C 4.981829 7.997579 8.971101 4.475646 6.121691 26 C 5.266549 2.375434 3.626658 2.358709 3.021611 27 C 6.424697 3.624939 2.348326 2.648798 3.667114 28 C 7.594727 4.078909 1.344125 4.034507 4.686438 29 C 7.841749 3.617567 2.352329 4.948076 5.160816 30 C 6.928434 2.343892 3.609727 4.798661 4.721754 31 C 5.608100 1.354903 4.068389 3.687029 3.689119 32 H 7.994278 6.931705 6.843316 4.793953 3.124786 33 H 6.784948 3.429439 5.072190 4.303358 2.136391 34 H 4.107354 4.782618 5.739361 0.977393 3.235257 35 H 2.844260 2.291428 6.230101 3.356930 4.116600 36 H 2.449201 7.253072 10.608339 6.045400 6.846026 37 H 4.424272 8.742951 11.364864 6.579636 7.295914 38 H 6.771314 10.820876 12.680472 7.986247 8.805295 39 H 7.122520 9.757408 9.747651 5.801867 7.474050 40 H 4.925762 7.377889 7.961541 3.627843 5.625444 41 H 6.561855 4.514052 2.590116 2.249200 3.779843 42 H 8.875262 4.505112 2.596590 5.992302 6.130328 43 H 7.369718 2.555279 4.509679 5.768241 5.451842 44 H 4.154733 2.315652 6.152684 3.361341 2.072819 45 H 3.493924 3.843430 6.773108 2.724637 2.043143 46 H 4.209980 4.652464 5.472929 2.626609 5.185005 47 H 3.464779 4.390633 6.573842 3.943765 5.962004 48 H 4.611189 3.469975 4.882250 3.361989 5.264101 6 7 8 9 10 6 N 0.000000 7 N 2.262875 0.000000 8 N 4.441573 6.435653 0.000000 9 N 9.183861 11.271791 7.633103 0.000000 10 C 1.321727 1.358182 5.736819 9.957041 0.000000 11 C 2.203814 1.321808 5.670649 11.346448 2.086681 12 C 2.433195 3.602928 3.376506 10.051525 3.472307 13 C 3.300470 4.419447 2.972270 10.015779 4.295620 14 C 4.609961 5.902244 2.478146 10.052634 5.731077 15 C 5.742539 6.941951 3.172652 10.365049 6.789779 16 C 4.708977 6.432061 1.304747 8.894475 5.982421 17 C 6.024084 8.037131 2.306655 7.760792 7.340238 18 C 5.238464 7.367695 1.378609 6.862937 6.544656 19 C 8.249275 10.395425 6.487260 1.163064 9.107426 20 C 5.628112 7.868425 2.462858 5.393499 6.850908 21 C 6.538022 8.792283 3.732572 4.832375 7.715818 22 C 7.264136 9.515867 4.877799 3.510128 8.333786 23 C 7.193544 9.404986 5.090138 2.592299 8.170811 24 C 6.373754 8.543815 4.252009 3.511433 7.354070 25 C 5.539933 7.737857 2.871017 4.834140 6.654118 26 C 4.033761 4.385135 4.429253 11.351390 4.667879 27 C 4.410502 4.499257 5.185515 11.517954 4.796498 28 C 5.498625 5.081130 6.535058 12.831777 5.648385 29 C 6.191082 5.538911 7.210539 13.923304 6.322364 30 C 5.929516 5.442152 6.691982 13.795940 6.224795 31 C 4.919703 4.885088 5.366956 12.576429 5.447214 32 H 2.100819 2.150900 6.355509 9.658673 1.081856 33 H 3.232641 2.148794 6.166632 12.291542 3.146614 34 H 3.247197 5.033969 1.916719 8.167366 4.388976 35 H 5.086243 6.135699 3.322265 10.948822 6.145620 36 H 6.893197 8.925589 3.350540 7.716916 8.192968 37 H 6.903041 9.111432 4.073280 5.635858 8.104694 38 H 8.093148 10.325001 5.836138 3.492077 9.130493 39 H 6.636717 8.693859 4.891991 3.494868 7.497433 40 H 5.132535 7.224794 2.524714 5.648324 6.224405 41 H 4.199326 4.564558 4.928020 10.709435 4.598701 42 H 7.139661 6.266672 8.283675 14.924781 7.149334 43 H 6.725917 6.112029 7.453351 14.709299 6.993328 44 H 3.260679 3.958119 4.089058 10.982977 4.117751 45 H 2.519287 4.186327 2.765977 9.227469 3.748316 46 H 5.644310 6.975032 2.990950 9.638829 6.676216 47 H 6.640193 7.930155 3.470087 10.544164 7.749321 48 H 6.089317 6.953962 4.179878 11.327718 6.994904 11 12 13 14 15 11 C 0.000000 12 C 2.524565 0.000000 13 C 3.388765 1.554223 0.000000 14 C 4.798776 2.544559 1.566221 0.000000 15 C 5.898194 3.919106 2.563772 1.534438 0.000000 16 C 5.452665 2.969488 2.522874 1.504266 2.481318 17 C 7.212931 4.789296 4.818569 3.915603 4.673144 18 C 6.675766 4.387633 4.271682 3.671104 4.347228 19 C 10.383881 8.973933 8.931727 8.921168 9.263580 20 C 7.392172 5.369037 5.284860 4.934025 5.478671 21 C 8.379484 6.411730 6.530157 6.146769 6.769551 22 C 9.260297 7.492306 7.597158 7.345125 7.885389 23 C 9.265071 7.684526 7.632056 7.544231 7.934373 24 C 8.381324 6.840557 6.600807 6.599562 6.872618 25 C 7.403736 5.641605 5.345211 5.237464 5.562316 26 C 3.317133 2.518117 1.524993 2.537912 2.998430 27 C 3.741882 3.586785 2.534302 3.622929 3.665011 28 C 4.408543 4.728595 3.809564 4.770507 4.656854 29 C 4.714802 5.088782 4.354173 5.125963 5.095359 30 C 4.378865 4.399513 3.851637 4.424459 4.636264 31 C 3.683399 3.113873 2.564737 3.127734 3.616363 32 H 3.131471 4.458968 5.220927 6.634596 7.640524 33 H 1.081069 2.860235 3.594273 4.874963 5.921373 34 H 4.394281 2.661277 1.923746 2.476278 3.072547 35 H 4.912053 2.737923 2.169051 1.093480 2.154570 36 H 8.130962 5.747365 5.877871 4.951786 5.672253 37 H 8.619754 6.563941 6.821755 6.313120 7.047512 38 H 10.096156 8.353170 8.558792 8.276119 8.864132 39 H 8.632778 7.298046 6.942278 7.075437 7.214464 40 H 6.856768 5.154927 4.629082 4.613519 4.790560 41 H 4.029726 3.826517 2.725396 3.862852 3.818092 42 H 5.547664 6.136988 5.438046 6.176697 6.058999 43 H 5.024646 5.080451 4.701002 5.099553 5.348802 44 H 2.722204 1.091212 2.189401 2.814671 4.226144 45 H 3.300997 1.091336 2.177555 2.731169 4.177298 46 H 6.082137 4.225620 2.786890 2.169896 1.092406 47 H 6.849157 4.711692 3.515118 2.171809 1.093040 48 H 5.881391 4.241642 2.830940 2.174930 1.092708 16 17 18 19 20 16 C 0.000000 17 C 2.433321 0.000000 18 C 2.229695 1.371871 0.000000 19 C 7.740755 6.611449 5.699879 0.000000 20 C 3.597256 2.535839 1.469538 4.230436 0.000000 21 C 4.722830 3.029006 2.502969 3.717952 1.403073 22 C 5.979348 4.406672 3.774514 2.452439 2.424829 23 C 6.327855 5.207200 4.270653 1.429236 2.801201 24 C 5.545034 4.944346 3.764555 2.452855 2.425106 25 C 4.161400 3.763885 2.486768 3.718974 1.402459 26 C 3.865335 6.248178 5.757878 10.295889 6.765829 27 C 4.872882 7.237980 6.553767 10.527727 7.370428 28 C 6.127708 8.531068 7.906743 11.862534 8.750320 29 C 6.579259 8.992337 8.555217 12.914396 9.549921 30 C 5.874876 8.222852 7.968382 12.735884 9.099138 31 C 4.533495 6.861065 6.616157 11.495571 7.771082 32 H 6.766651 7.938106 7.054419 8.902609 7.150104 33 H 5.732908 7.627679 7.224646 11.299233 8.088717 34 H 2.431060 4.181523 3.166407 7.104314 3.778836 35 H 2.119283 4.263773 4.332874 9.803785 5.702936 36 H 3.492117 1.080562 2.215685 6.607513 2.940388 37 H 4.829217 2.742011 2.729825 4.583342 2.163138 38 H 6.866913 5.070021 4.648529 2.674750 3.408171 39 H 6.187050 5.883373 4.634019 2.675892 3.408471 40 H 3.783202 4.034592 2.687245 4.593217 2.152228 41 H 4.889330 7.133894 6.273799 9.762189 6.903708 42 H 7.643478 10.059034 9.631591 13.931793 10.620129 43 H 6.520704 8.784623 8.671304 13.631089 9.876851 44 H 3.383725 5.143324 5.012083 9.889195 6.133642 45 H 2.554145 3.924887 3.538966 8.136077 4.485795 46 H 2.767143 4.797979 4.189081 8.574508 5.085188 47 H 2.690780 4.482568 4.395142 9.433938 5.581216 48 H 3.436310 5.707174 5.403769 10.242321 6.526813 21 22 23 24 25 21 C 0.000000 22 C 1.385203 0.000000 23 C 2.411816 1.402741 0.000000 24 C 2.790074 2.427806 1.401745 0.000000 25 C 2.415414 2.790016 2.411793 1.386223 0.000000 26 C 8.038707 9.080447 9.035664 7.927235 6.716379 27 C 8.702536 9.610724 9.366152 8.144283 7.059328 28 C 10.085831 10.994169 10.725086 9.481186 8.420638 29 C 10.849302 11.857316 11.714448 10.524977 9.383037 30 C 10.333154 11.441164 11.461186 10.366248 9.135303 31 C 8.979322 10.111175 10.192694 9.150227 7.887619 32 H 7.922792 8.373458 8.107644 7.346607 6.837491 33 H 9.103543 10.068832 10.130477 9.229346 8.171975 34 H 5.108962 6.003734 5.850935 4.734188 3.541331 35 H 6.804334 8.074432 8.403728 7.546532 6.171366 36 H 2.932349 4.252802 5.275532 5.288161 4.291225 37 H 1.085076 2.133079 3.389864 3.874912 3.403885 38 H 2.147336 1.084662 2.159171 3.410175 3.874649 39 H 3.874844 3.410468 2.158384 1.084778 2.148391 40 H 3.397309 3.874184 3.395172 2.143039 1.084191 41 H 8.253284 9.046855 8.671148 7.397535 6.413878 42 H 11.926506 12.923481 12.751660 11.541545 10.421505 43 H 11.064669 12.224879 12.327787 11.278527 10.014892 44 H 7.098094 8.256952 8.570630 7.793892 6.557352 45 H 5.425989 6.527672 6.827934 6.109323 4.918591 46 H 6.442098 7.429286 7.308228 6.150772 4.920424 47 H 6.779027 7.935148 8.090046 7.124702 5.812732 48 H 7.832579 8.935468 8.935617 7.822559 6.540379 26 27 28 29 30 26 C 0.000000 27 C 1.395910 0.000000 28 C 2.410304 1.386701 0.000000 29 C 2.829280 2.430473 1.386428 0.000000 30 C 2.445868 2.787276 2.383030 1.391386 0.000000 31 C 1.396727 2.380960 2.724299 2.396730 1.385629 32 H 5.638289 5.629429 6.454818 7.218832 7.226498 33 H 3.163244 3.683951 4.097673 4.094862 3.621596 34 H 3.196219 3.611385 4.996522 5.879398 5.636228 35 H 2.765112 4.043005 5.001110 5.058355 4.105295 36 H 7.302314 8.314190 9.602142 10.032829 9.218688 37 H 8.341786 9.146900 10.517369 11.167266 10.526667 38 H 10.058662 10.634531 12.020273 12.854087 12.391832 39 H 8.150273 8.182506 9.465005 10.601114 10.584260 40 H 5.897491 6.123919 7.462371 8.473588 8.317793 41 H 2.147496 1.082750 2.148322 3.405875 3.869937 42 H 3.913246 3.406977 2.148860 1.084163 2.164793 43 H 3.413056 3.871190 3.380956 2.164690 1.084449 44 H 2.742011 3.991972 4.931932 4.989354 4.054716 45 H 3.462761 4.491335 5.717433 6.141307 5.436162 46 H 3.324129 3.653953 4.733636 5.438519 5.221747 47 H 4.007963 4.727079 5.638553 5.958998 5.404777 48 H 2.666614 3.192121 3.927455 4.234301 3.845797 31 32 33 34 35 31 C 0.000000 32 H 6.485882 0.000000 33 H 3.118428 4.162490 0.000000 34 H 4.435591 5.020111 4.971539 0.000000 35 H 2.833861 7.123859 4.783826 3.479599 0.000000 36 H 7.858927 8.741172 8.550633 5.223975 5.207011 37 H 9.149342 8.377459 9.278897 5.637143 6.817704 38 H 11.045727 9.127292 10.908403 7.027131 8.943014 39 H 9.445619 7.402259 9.505455 5.022533 8.084628 40 H 7.129657 6.475938 7.586004 2.757354 5.630161 41 H 3.369530 5.288579 4.240784 3.171408 4.523046 42 H 3.390734 8.002100 4.862025 6.933426 6.065332 43 H 2.136356 8.015608 4.126207 6.557514 4.577485 44 H 2.809093 5.155181 2.682098 3.643059 2.561365 45 H 4.107627 4.597734 3.789300 2.556660 3.021119 46 H 4.247833 7.419811 6.259214 2.651603 3.062893 47 H 4.427759 8.597278 6.840042 3.881777 2.513497 48 H 3.064319 7.889438 5.745008 3.746689 2.475770 36 37 38 39 40 36 H 0.000000 37 H 2.312881 0.000000 38 H 4.712849 2.457190 0.000000 39 H 6.302130 4.959649 4.305822 0.000000 40 H 4.763120 4.300683 4.958828 2.472910 0.000000 41 H 8.210929 8.808423 10.092374 7.334099 5.433726 42 H 11.095614 12.250375 13.925597 11.576194 9.491762 43 H 9.731311 11.175093 13.144386 11.548672 9.238918 44 H 6.034498 7.109513 9.064458 8.308958 6.115164 45 H 4.830487 5.527189 7.346013 6.681129 4.607147 46 H 5.808969 6.878080 8.454571 6.377210 4.041225 47 H 5.372695 6.965362 8.864419 7.543098 5.155827 48 H 6.703284 8.112593 9.924792 8.087688 5.702718 41 42 43 44 45 41 H 0.000000 42 H 4.291289 0.000000 43 H 4.953930 2.522943 0.000000 44 H 4.477061 5.989579 4.533643 0.000000 45 H 4.567112 7.200578 6.087146 1.772236 0.000000 46 H 3.494834 6.393031 6.056473 4.767275 4.408127 47 H 4.896584 6.872470 5.984035 4.909721 4.823196 48 H 3.556775 5.130747 4.542091 4.415795 4.737550 46 47 48 46 H 0.000000 47 H 1.775401 0.000000 48 H 1.774650 1.771091 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2295883 0.0722156 0.0655257 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2349704743 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-53453.chk" B after Tr= 0.000011 0.000006 -0.000009 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40649283. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1635. Iteration 1 A*A^-1 deviation from orthogonality is 2.38D-15 for 1614 1397. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1635. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2797 367. Error on total polarization charges = 0.00935 SCF Done: E(RAPF) = -1794.20712089 A.U. after 3 cycles NFock= 3 Conv=0.94D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000068 0.000000232 0.000000038 2 9 0.000000209 0.000000846 0.000000419 3 9 -0.000000067 0.000000697 0.000000133 4 8 -0.000000071 0.000000144 -0.000000090 5 7 0.000000482 -0.000000117 0.000000506 6 7 0.000000273 -0.000000313 0.000000451 7 7 0.000000557 -0.000000167 0.000000616 8 7 0.000000017 -0.000000205 -0.000000028 9 7 -0.000000361 -0.000001697 -0.000000790 10 6 0.000000437 -0.000000473 0.000000496 11 6 0.000000410 0.000000104 0.000000602 12 6 0.000000343 0.000000237 0.000000328 13 6 0.000000126 0.000000205 0.000000241 14 6 -0.000000050 0.000000350 -0.000000032 15 6 -0.000000297 0.000000614 -0.000000208 16 6 -0.000000272 0.000000273 -0.000000010 17 6 -0.000000006 -0.000000113 -0.000000228 18 6 -0.000000128 -0.000000205 -0.000000249 19 6 -0.000000613 -0.000001287 -0.000000957 20 6 -0.000000235 -0.000000513 -0.000000477 21 6 -0.000000167 -0.000000790 -0.000000390 22 6 -0.000000233 -0.000001061 -0.000000502 23 6 -0.000000213 -0.000001178 -0.000000568 24 6 -0.000000360 -0.000000904 -0.000000549 25 6 -0.000000338 -0.000000591 -0.000000461 26 6 0.000000163 0.000000498 0.000000219 27 6 0.000000067 0.000000466 0.000000091 28 6 0.000000036 0.000000773 0.000000078 29 6 0.000000147 0.000000942 0.000000419 30 6 0.000000215 0.000000991 0.000000466 31 6 0.000000106 0.000000861 0.000000236 32 1 0.000000511 -0.000000655 0.000000506 33 1 0.000000544 0.000000283 0.000000739 34 1 -0.000000100 -0.000000058 -0.000000120 35 1 0.000000043 0.000000607 0.000000171 36 1 -0.000000152 -0.000000183 -0.000000209 37 1 -0.000000124 -0.000000745 -0.000000272 38 1 -0.000000247 -0.000001223 -0.000000527 39 1 -0.000000428 -0.000000932 -0.000000717 40 1 -0.000000292 -0.000000453 -0.000000466 41 1 -0.000000058 0.000000295 0.000000022 42 1 0.000000156 0.000001135 0.000000427 43 1 0.000000303 0.000001179 0.000000578 44 1 0.000000356 0.000000256 0.000000560 45 1 0.000000247 -0.000000032 0.000000301 46 1 -0.000000305 0.000000440 -0.000000328 47 1 -0.000000324 0.000000688 -0.000000298 48 1 -0.000000239 0.000000783 -0.000000168 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001697 RMS 0.000000499 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000238 RMS 0.000000055 Search for a local minimum. Step number 193 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 193 DE= 4.23D-11 DEPred=-6.82D-12 R=-6.21D+00 Trust test=-6.21D+00 RLast= 5.25D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 0 -1 -1 -1 0 0 -1 0 -1 -1 -1 0 -1 0 0 ITU= 0 -1 -1 0 -1 -1 0 0 -1 0 0 -1 -1 -1 -1 0 0 -1 0 -1 ITU= -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 -1 ITU= 0 -1 -1 0 -1 -1 -1 -1 0 -1 0 0 -1 0 -1 -1 -1 0 -1 0 ITU= 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 Eigenvalues --- 0.00222 0.00286 0.00302 0.00402 0.00504 Eigenvalues --- 0.00813 0.00948 0.01268 0.01473 0.01637 Eigenvalues --- 0.01795 0.01929 0.02049 0.02068 0.02079 Eigenvalues --- 0.02129 0.02143 0.02154 0.02175 0.02186 Eigenvalues --- 0.02195 0.02202 0.02213 0.02229 0.02234 Eigenvalues --- 0.02255 0.02268 0.02290 0.02305 0.02413 Eigenvalues --- 0.02476 0.02502 0.03123 0.04586 0.04694 Eigenvalues --- 0.04884 0.05088 0.05497 0.05563 0.05582 Eigenvalues --- 0.05801 0.06104 0.06284 0.06627 0.07318 Eigenvalues --- 0.07400 0.08459 0.08638 0.09900 0.12600 Eigenvalues --- 0.15078 0.15507 0.15784 0.15944 0.15959 Eigenvalues --- 0.15994 0.16001 0.16002 0.16011 0.16021 Eigenvalues --- 0.16026 0.16121 0.16191 0.16967 0.18637 Eigenvalues --- 0.19119 0.19349 0.20690 0.21998 0.22062 Eigenvalues --- 0.22355 0.22818 0.23015 0.23409 0.23760 Eigenvalues --- 0.23982 0.24477 0.24678 0.24852 0.24981 Eigenvalues --- 0.25087 0.25173 0.25808 0.26404 0.26583 Eigenvalues --- 0.27226 0.28521 0.29405 0.30088 0.31096 Eigenvalues --- 0.32188 0.33623 0.34445 0.34502 0.34532 Eigenvalues --- 0.34671 0.34741 0.34816 0.34997 0.35354 Eigenvalues --- 0.35415 0.35439 0.35466 0.35496 0.35577 Eigenvalues --- 0.35686 0.35982 0.36126 0.36543 0.37110 Eigenvalues --- 0.39627 0.40892 0.41299 0.42137 0.42340 Eigenvalues --- 0.42872 0.44216 0.45320 0.45568 0.46570 Eigenvalues --- 0.46785 0.46879 0.47225 0.47366 0.47549 Eigenvalues --- 0.47935 0.48504 0.49181 0.51298 0.51475 Eigenvalues --- 0.52637 0.53756 0.54057 0.56218 0.59269 Eigenvalues --- 0.65091 0.67583 1.26679 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 193 192 191 190 189 188 187 186 185 184 RFO step: Lambda=-5.21098922D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.21648126D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002917 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28399 -0.00000 0.00000 -0.00000 -0.00000 3.28399 R2 3.24078 -0.00000 0.00000 -0.00000 -0.00000 3.24078 R3 2.56039 0.00000 0.00000 -0.00000 -0.00000 2.56039 R4 2.54003 -0.00000 0.00000 -0.00000 -0.00000 2.54003 R5 2.65202 -0.00000 0.00000 -0.00000 -0.00000 2.65202 R6 1.84701 -0.00000 0.00000 -0.00000 -0.00000 1.84701 R7 2.55187 -0.00000 0.00000 -0.00000 -0.00000 2.55187 R8 2.54375 0.00000 0.00000 0.00000 0.00000 2.54376 R9 2.73198 -0.00000 0.00000 -0.00000 -0.00000 2.73198 R10 2.49770 -0.00000 0.00000 0.00000 0.00000 2.49770 R11 2.56659 0.00000 0.00000 0.00000 0.00000 2.56659 R12 2.49785 -0.00000 0.00000 -0.00000 -0.00000 2.49785 R13 2.46561 0.00000 0.00000 0.00000 0.00000 2.46561 R14 2.60519 -0.00000 0.00000 0.00000 0.00000 2.60519 R15 2.19787 0.00000 0.00000 0.00000 0.00000 2.19787 R16 2.04441 0.00000 0.00000 0.00000 0.00000 2.04441 R17 2.04293 -0.00000 0.00000 -0.00000 -0.00000 2.04293 R18 2.93706 0.00000 0.00000 0.00000 0.00000 2.93706 R19 2.06209 -0.00000 0.00000 -0.00000 -0.00000 2.06209 R20 2.06233 -0.00000 0.00000 0.00000 0.00000 2.06233 R21 2.95973 0.00000 0.00000 -0.00000 -0.00000 2.95973 R22 2.88182 0.00000 0.00000 0.00000 0.00000 2.88182 R23 2.89967 0.00000 0.00000 0.00000 0.00000 2.89967 R24 2.84265 0.00000 0.00000 0.00000 0.00000 2.84265 R25 2.06638 -0.00000 0.00000 -0.00000 -0.00000 2.06638 R26 2.06435 0.00000 0.00000 0.00000 0.00000 2.06435 R27 2.06555 -0.00000 0.00000 -0.00000 -0.00000 2.06555 R28 2.06492 0.00000 0.00000 0.00000 0.00000 2.06492 R29 2.59246 -0.00000 0.00000 0.00000 0.00000 2.59246 R30 2.04197 -0.00000 0.00000 -0.00000 -0.00000 2.04197 R31 2.77702 -0.00000 0.00000 -0.00000 -0.00000 2.77702 R32 2.70086 -0.00000 0.00000 -0.00000 -0.00000 2.70086 R33 2.65142 -0.00000 0.00000 0.00000 0.00000 2.65142 R34 2.65026 -0.00000 0.00000 -0.00000 -0.00000 2.65026 R35 2.61765 -0.00000 0.00000 -0.00000 -0.00000 2.61765 R36 2.05050 -0.00000 0.00000 -0.00000 -0.00000 2.05050 R37 2.65080 -0.00000 0.00000 0.00000 0.00000 2.65080 R38 2.04971 -0.00000 0.00000 -0.00000 -0.00000 2.04971 R39 2.64891 -0.00000 0.00000 -0.00000 -0.00000 2.64891 R40 2.61958 -0.00000 0.00000 0.00000 0.00000 2.61958 R41 2.04993 -0.00000 0.00000 -0.00000 -0.00000 2.04993 R42 2.04882 -0.00000 0.00000 -0.00000 -0.00000 2.04882 R43 2.63789 0.00000 0.00000 0.00000 0.00000 2.63789 R44 2.63943 0.00000 0.00000 0.00000 0.00000 2.63943 R45 2.62049 0.00000 0.00000 0.00000 0.00000 2.62049 R46 2.04610 0.00000 0.00000 0.00000 0.00000 2.04610 R47 2.61997 -0.00000 0.00000 -0.00000 -0.00000 2.61997 R48 2.62934 -0.00000 0.00000 0.00000 0.00000 2.62934 R49 2.04877 -0.00000 0.00000 -0.00000 -0.00000 2.04877 R50 2.61846 -0.00000 0.00000 -0.00000 -0.00000 2.61846 R51 2.04931 -0.00000 0.00000 -0.00000 -0.00000 2.04931 A1 1.56409 -0.00000 0.00000 -0.00000 -0.00000 1.56409 A2 1.85758 -0.00000 0.00000 -0.00000 -0.00000 1.85758 A3 1.91338 0.00000 0.00000 0.00000 0.00000 1.91338 A4 2.11061 -0.00000 0.00000 -0.00000 -0.00000 2.11061 A5 2.25878 -0.00000 0.00000 -0.00000 -0.00000 2.25878 A6 1.78734 -0.00000 0.00000 -0.00000 -0.00000 1.78733 A7 1.78476 -0.00000 0.00000 0.00000 0.00000 1.78476 A8 1.96107 -0.00000 0.00000 -0.00000 -0.00000 1.96107 A9 2.01072 0.00000 0.00000 0.00000 0.00000 2.01072 A10 2.12132 -0.00000 0.00000 -0.00000 -0.00000 2.12132 A11 2.15113 -0.00000 0.00000 0.00000 0.00000 2.15113 A12 1.92858 -0.00000 0.00000 -0.00000 -0.00000 1.92858 A13 2.14607 0.00000 0.00000 0.00000 0.00000 2.14607 A14 2.20848 0.00000 0.00000 0.00000 0.00000 2.20848 A15 1.96939 -0.00000 0.00000 -0.00000 -0.00000 1.96939 A16 1.89858 0.00000 0.00000 0.00000 0.00000 1.89858 A17 1.85784 0.00000 0.00000 -0.00000 -0.00000 1.85784 A18 1.92835 0.00000 0.00000 0.00000 0.00000 1.92835 A19 1.91199 0.00000 0.00000 -0.00000 -0.00000 1.91199 A20 1.89515 -0.00000 0.00000 -0.00000 -0.00000 1.89515 A21 1.91794 -0.00000 0.00000 -0.00000 -0.00000 1.91794 A22 1.92584 -0.00000 0.00000 0.00000 0.00000 1.92584 A23 1.87165 -0.00000 0.00000 -0.00000 -0.00000 1.87165 A24 1.90699 0.00000 0.00000 0.00000 0.00000 1.90699 A25 1.91502 0.00000 0.00000 0.00000 0.00000 1.91502 A26 1.92623 -0.00000 0.00000 0.00000 0.00000 1.92623 A27 1.94689 -0.00000 0.00000 -0.00000 -0.00000 1.94689 A28 1.92833 0.00000 0.00000 0.00000 0.00000 1.92833 A29 1.88421 0.00000 0.00000 -0.00000 -0.00000 1.88421 A30 1.91082 -0.00000 0.00000 -0.00000 -0.00000 1.91082 A31 1.90224 0.00000 0.00000 0.00000 0.00000 1.90224 A32 1.89015 -0.00000 0.00000 -0.00000 -0.00000 1.89015 A33 1.92431 -0.00000 0.00000 -0.00000 -0.00000 1.92431 A34 1.92629 0.00000 0.00000 0.00000 0.00000 1.92629 A35 1.93095 0.00000 0.00000 0.00000 0.00000 1.93096 A36 1.89643 0.00000 0.00000 -0.00000 -0.00000 1.89643 A37 1.89567 0.00000 0.00000 -0.00000 -0.00000 1.89567 A38 1.88930 -0.00000 0.00000 -0.00000 -0.00000 1.88930 A39 1.98177 0.00000 0.00000 0.00000 0.00000 1.98177 A40 2.14274 -0.00000 0.00000 -0.00000 -0.00000 2.14274 A41 2.15838 -0.00000 0.00000 0.00000 0.00000 2.15838 A42 1.92822 0.00000 0.00000 0.00000 0.00000 1.92822 A43 2.10590 -0.00000 0.00000 -0.00000 -0.00000 2.10590 A44 2.24879 0.00000 0.00000 0.00000 0.00000 2.24880 A45 1.98955 0.00000 0.00000 -0.00000 -0.00000 1.98955 A46 2.08860 -0.00000 0.00000 -0.00000 -0.00000 2.08860 A47 2.20493 -0.00000 0.00000 0.00000 0.00000 2.20493 A48 2.11548 -0.00000 0.00000 -0.00000 -0.00000 2.11548 A49 2.09345 0.00000 0.00000 0.00000 0.00000 2.09345 A50 2.07426 -0.00000 0.00000 -0.00000 -0.00000 2.07426 A51 2.10897 0.00000 0.00000 0.00000 0.00000 2.10897 A52 2.09847 0.00000 0.00000 0.00000 0.00000 2.09847 A53 2.07560 -0.00000 0.00000 -0.00000 -0.00000 2.07560 A54 2.09063 -0.00000 0.00000 0.00000 0.00000 2.09063 A55 2.09951 -0.00000 0.00000 -0.00000 -0.00000 2.09951 A56 2.09301 0.00000 0.00000 0.00000 0.00000 2.09301 A57 2.09417 0.00000 0.00000 0.00000 0.00000 2.09417 A58 2.09597 -0.00000 0.00000 0.00000 0.00000 2.09597 A59 2.09304 0.00000 0.00000 -0.00000 -0.00000 2.09304 A60 2.09057 0.00000 0.00000 0.00000 0.00000 2.09057 A61 2.09303 0.00000 0.00000 0.00000 0.00000 2.09303 A62 2.09958 -0.00000 0.00000 -0.00000 -0.00000 2.09958 A63 2.10886 0.00000 0.00000 0.00000 0.00000 2.10886 A64 2.08274 0.00000 0.00000 0.00000 0.00000 2.08274 A65 2.09156 -0.00000 0.00000 -0.00000 -0.00000 2.09156 A66 2.09976 -0.00000 0.00000 -0.00000 -0.00000 2.09976 A67 2.14152 0.00000 0.00000 0.00000 0.00000 2.14152 A68 2.04182 -0.00000 0.00000 -0.00000 -0.00000 2.04182 A69 2.09510 0.00000 0.00000 0.00000 0.00000 2.09510 A70 2.08655 -0.00000 0.00000 -0.00000 -0.00000 2.08655 A71 2.10154 0.00000 0.00000 0.00000 0.00000 2.10154 A72 2.07013 -0.00000 0.00000 -0.00000 -0.00000 2.07013 A73 2.07623 0.00000 0.00000 0.00000 0.00000 2.07623 A74 2.13682 0.00000 0.00000 -0.00000 -0.00000 2.13682 A75 2.06226 0.00000 0.00000 0.00000 0.00000 2.06226 A76 2.10090 -0.00000 0.00000 -0.00000 -0.00000 2.10090 A77 2.12003 -0.00000 0.00000 -0.00000 -0.00000 2.12003 A78 2.08259 0.00000 0.00000 0.00000 0.00000 2.08259 A79 2.11945 -0.00000 0.00000 -0.00000 -0.00000 2.11945 A80 2.08114 -0.00000 0.00000 0.00000 0.00000 2.08114 A81 2.08334 0.00000 0.00000 0.00000 0.00000 2.08334 A82 2.05206 -0.00000 0.00000 -0.00000 -0.00000 2.05206 A83 2.14778 -0.00000 0.00000 -0.00000 -0.00000 2.14778 A84 3.14103 0.00000 0.00000 -0.00000 -0.00000 3.14103 A85 3.14245 -0.00000 0.00000 -0.00000 -0.00000 3.14245 D1 0.00082 -0.00000 0.00000 -0.00000 -0.00000 0.00082 D2 3.11687 -0.00000 0.00000 -0.00000 -0.00000 3.11686 D3 0.00676 0.00000 0.00000 0.00000 0.00000 0.00676 D4 -3.11186 0.00000 0.00000 -0.00000 -0.00000 -3.11186 D5 1.27053 0.00000 0.00000 -0.00000 -0.00000 1.27052 D6 -0.83348 -0.00000 0.00000 -0.00000 -0.00000 -0.83348 D7 -2.93207 0.00000 0.00000 -0.00000 -0.00000 -2.93207 D8 0.00187 -0.00000 0.00000 -0.00000 -0.00000 0.00186 D9 3.11518 -0.00000 0.00000 -0.00000 -0.00000 3.11518 D10 -0.00285 0.00000 0.00000 0.00000 0.00000 -0.00285 D11 -3.13384 0.00000 0.00000 0.00000 0.00000 -3.13384 D12 -3.11304 0.00000 0.00000 0.00000 0.00000 -3.11304 D13 0.03915 0.00000 0.00000 0.00000 0.00000 0.03915 D14 -1.56341 0.00000 0.00000 -0.00000 -0.00000 -1.56341 D15 2.57340 0.00000 0.00000 -0.00000 -0.00000 2.57340 D16 0.53431 -0.00000 0.00000 -0.00000 -0.00000 0.53431 D17 1.54370 0.00000 0.00000 -0.00000 -0.00000 1.54369 D18 -0.60267 -0.00000 0.00000 -0.00001 -0.00001 -0.60268 D19 -2.64176 -0.00000 0.00000 -0.00001 -0.00001 -2.64177 D20 -0.00034 0.00000 0.00000 0.00000 0.00000 -0.00034 D21 3.13367 0.00000 0.00000 0.00000 0.00000 3.13368 D22 -0.00129 -0.00000 0.00000 -0.00000 -0.00000 -0.00129 D23 -3.13516 -0.00000 0.00000 -0.00000 -0.00000 -3.13516 D24 0.00243 -0.00000 0.00000 -0.00000 -0.00000 0.00243 D25 3.13295 0.00000 0.00000 -0.00000 -0.00000 3.13295 D26 -0.00822 0.00000 0.00000 0.00000 0.00000 -0.00822 D27 -3.12400 0.00000 0.00000 0.00000 0.00000 -3.12400 D28 0.01375 0.00000 0.00000 0.00000 0.00000 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0.00000 -0.00000 -0.00000 3.14057 D85 0.00632 0.00000 0.00000 -0.00000 -0.00000 0.00632 D86 3.13841 0.00000 0.00000 0.00000 0.00000 3.13841 D87 -3.11651 -0.00000 0.00000 -0.00000 -0.00000 -3.11651 D88 0.01558 -0.00000 0.00000 -0.00000 -0.00000 0.01558 D89 3.13927 -0.00000 0.00000 -0.00000 -0.00000 3.13927 D90 0.00104 -0.00000 0.00000 -0.00000 -0.00000 0.00104 D91 0.00714 -0.00000 0.00000 -0.00000 -0.00000 0.00714 D92 -3.13109 -0.00000 0.00000 -0.00000 -0.00000 -3.13109 D93 3.14085 -0.00000 0.00000 0.00000 0.00000 3.14085 D94 0.00279 -0.00000 0.00000 -0.00000 -0.00000 0.00279 D95 -0.00411 -0.00000 0.00000 0.00000 0.00000 -0.00411 D96 3.14101 -0.00000 0.00000 0.00000 0.00000 3.14101 D97 -0.00013 0.00000 0.00000 0.00000 0.00000 -0.00013 D98 -3.13335 -0.00000 0.00000 0.00000 0.00000 -3.13335 D99 3.13792 0.00000 0.00000 0.00000 0.00000 3.13792 D100 0.00470 -0.00000 0.00000 0.00000 0.00000 0.00470 D101 -3.12829 -0.00000 0.00000 0.00000 0.00000 -3.12829 D102 0.01275 -0.00000 0.00000 0.00000 0.00000 0.01275 D103 0.00008 0.00000 0.00000 0.00000 0.00000 0.00008 D104 3.14111 0.00000 0.00000 0.00000 0.00000 3.14111 D105 -0.01083 0.00000 0.00000 -0.00000 -0.00000 -0.01083 D106 3.12856 0.00000 0.00000 -0.00000 -0.00000 3.12856 D107 -3.13885 -0.00000 0.00000 -0.00000 -0.00000 -3.13886 D108 0.00054 -0.00000 0.00000 -0.00000 -0.00000 0.00053 D109 3.14109 0.00000 0.00000 -0.00000 -0.00000 3.14109 D110 -0.00063 0.00000 0.00000 -0.00000 -0.00000 -0.00063 D111 0.00006 -0.00000 0.00000 0.00000 0.00000 0.00006 D112 3.14153 -0.00000 0.00000 0.00000 0.00000 3.14153 D113 -3.14116 -0.00000 0.00000 -0.00000 -0.00000 -3.14116 D114 0.00016 -0.00000 0.00000 -0.00000 -0.00000 0.00016 D115 0.00055 -0.00000 0.00000 -0.00000 -0.00000 0.00055 D116 -3.14131 -0.00000 0.00000 -0.00000 -0.00000 -3.14131 D117 0.00006 0.00000 0.00000 0.00000 0.00000 0.00006 D118 -3.14080 0.00000 0.00000 0.00000 0.00000 -3.14080 D119 -3.14126 -0.00000 0.00000 0.00000 0.00000 -3.14126 D120 0.00106 -0.00000 0.00000 0.00000 0.00000 0.00106 D121 3.13882 0.00000 0.00000 0.00000 0.00000 3.13882 D122 -0.00061 0.00000 0.00000 0.00000 0.00000 -0.00061 D123 -0.00349 0.00000 0.00000 0.00000 0.00000 -0.00349 D124 3.14026 0.00000 0.00000 0.00000 0.00000 3.14026 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000187 0.000006 NO RMS Displacement 0.000029 0.000004 NO Predicted change in Energy=-1.686937D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965007 7.977803 6.696179 2 9 0 -2.000553 10.814040 2.790449 3 9 0 2.384586 9.355869 -0.047435 4 8 0 1.084285 8.430105 4.473322 5 7 0 1.112239 11.209729 5.093613 6 7 0 2.117117 10.937273 5.953583 7 7 0 2.694607 12.634663 4.573012 8 7 0 -0.488045 7.380432 6.491701 9 7 0 3.764726 4.202476 11.976115 10 6 0 3.038863 11.816491 5.600992 11 6 0 1.474424 12.219242 4.280174 12 6 0 -0.110564 10.438700 5.111385 13 6 0 -0.053999 9.196425 4.179093 14 6 0 -1.351654 8.342119 4.377333 15 6 0 -1.365911 7.116381 3.454370 16 6 0 -1.473553 7.894173 5.808173 17 6 0 -2.183213 7.277917 8.052646 18 6 0 -0.863216 7.031635 7.771603 19 6 0 2.980869 4.684911 11.265100 20 6 0 0.124509 6.436284 8.682370 21 6 0 -0.109854 6.366543 10.063972 22 6 0 0.820450 5.791085 10.913778 23 6 0 2.016713 5.277026 10.391878 24 6 0 2.266438 5.348615 9.014416 25 6 0 1.326455 5.923458 8.173227 26 6 0 0.067773 9.647529 2.727445 27 6 0 1.184453 9.289979 1.969983 28 6 0 1.297009 9.716445 0.655297 29 6 0 0.330564 10.498859 0.042114 30 6 0 -0.788111 10.862857 0.785098 31 6 0 -0.898399 10.436322 2.098822 32 1 0 3.991825 11.872379 6.110061 33 1 0 0.826383 12.616670 3.511535 34 1 0 0.907645 7.989444 5.327672 35 1 0 -2.211412 8.975234 4.141370 36 1 0 -2.733408 7.070019 8.959111 37 1 0 -1.019856 6.780917 10.485374 38 1 0 0.631549 5.744482 11.980847 39 1 0 3.191785 4.951566 8.610895 40 1 0 1.515280 5.972394 7.106727 41 1 0 1.959302 8.679495 2.416374 42 1 0 0.452551 10.813419 -0.988216 43 1 0 -1.576567 11.472915 0.358254 44 1 0 -0.940306 11.089425 4.830625 45 1 0 -0.256489 10.114573 6.143209 46 1 0 -0.483930 6.497378 3.634076 47 1 0 -2.259257 6.513445 3.636412 48 1 0 -1.368452 7.423872 2.405821 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.922310 0.000000 3 F 8.717427 5.423033 0.000000 4 O 4.641383 4.246343 4.794274 0.000000 5 N 5.444033 3.892378 5.611242 2.848131 0.000000 6 N 5.927722 5.193824 6.211650 3.089305 1.350393 7 N 7.630558 5.341978 5.674076 4.503486 2.192111 8 N 2.556170 5.270352 7.410442 2.765482 4.379392 9 N 9.349873 12.701483 13.154011 9.019397 10.173795 10 C 7.209814 5.856601 6.195761 4.069352 2.082660 11 C 6.598138 4.033527 5.268348 3.814062 1.346097 12 C 4.088451 3.016568 5.831956 2.422651 1.445700 13 C 4.036673 2.886881 4.882178 1.403391 2.499969 14 C 2.848277 3.008266 5.879264 2.439416 3.847988 15 C 3.715977 3.810019 5.598587 2.961013 5.058047 16 C 1.737810 4.232022 7.163095 2.934550 4.264953 17 C 1.714948 6.342575 9.528588 4.981530 5.922417 18 C 2.543481 6.357045 8.779957 4.077639 5.341397 19 C 8.189727 11.584494 12.253442 7.984470 9.173455 20 C 3.983259 7.641686 9.478471 4.755268 6.053144 21 C 4.700010 8.732646 10.835075 6.077797 7.046590 22 C 6.074501 9.958745 11.631956 6.965164 7.957460 23 C 6.765347 10.226371 11.213900 6.770571 8.005414 24 C 6.297212 9.317502 9.909045 5.613787 7.145455 25 C 4.981832 7.997566 8.971085 4.475625 6.121647 26 C 5.266553 2.375434 3.626658 2.358708 3.021610 27 C 6.424699 3.624940 2.348326 2.648797 3.667113 28 C 7.594729 4.078909 1.344125 4.034505 4.686436 29 C 7.841753 3.617567 2.352329 4.948075 5.160814 30 C 6.928440 2.343892 3.609727 4.798661 4.721753 31 C 5.608107 1.354903 4.068389 3.687030 3.689118 32 H 7.994296 6.931703 6.843303 4.793950 3.124786 33 H 6.784960 3.429433 5.072187 4.303356 2.136391 34 H 4.107357 4.782620 5.739359 0.977393 3.235255 35 H 2.844261 2.291431 6.230102 3.356929 4.116599 36 H 2.449199 7.253080 10.608338 6.045404 6.846041 37 H 4.424269 8.742982 11.364888 6.579666 7.295978 38 H 6.771311 10.820896 12.680490 7.986268 8.805338 39 H 7.122523 9.757385 9.747621 5.801836 7.473980 40 H 4.925768 7.377864 7.961509 3.627799 5.625366 41 H 6.561854 4.514052 2.590116 2.249197 3.779842 42 H 8.875266 4.505112 2.596590 5.992301 6.130326 43 H 7.369726 2.555279 4.509679 5.768241 5.451841 44 H 4.154743 2.315659 6.152690 3.361341 2.072819 45 H 3.493942 3.843437 6.773107 2.724634 2.043143 46 H 4.209974 4.652464 5.472923 2.626607 5.185003 47 H 3.464766 4.390638 6.573841 3.943764 5.962005 48 H 4.611182 3.469975 4.882251 3.361991 5.264101 6 7 8 9 10 6 N 0.000000 7 N 2.262876 0.000000 8 N 4.441572 6.435650 0.000000 9 N 9.183844 11.271773 7.633103 0.000000 10 C 1.321727 1.358182 5.736817 9.957023 0.000000 11 C 2.203814 1.321808 5.670645 11.346432 2.086681 12 C 2.433194 3.602927 3.376502 10.051511 3.472307 13 C 3.300470 4.419444 2.972269 10.015774 4.295618 14 C 4.609963 5.902241 2.478147 10.052635 5.731076 15 C 5.742540 6.941946 3.172657 10.365058 6.789776 16 C 4.708982 6.432063 1.304747 8.894476 5.982424 17 C 6.024101 8.037146 2.306654 7.760794 7.340255 18 C 5.238472 7.367701 1.378609 6.862937 6.544664 19 C 8.249261 10.395410 6.487260 1.163064 9.107410 20 C 5.628113 7.868426 2.462858 5.393499 6.850910 21 C 6.538062 8.792324 3.732576 4.832375 7.715863 22 C 7.264167 9.515900 4.877802 3.510128 8.333822 23 C 7.193534 9.404976 5.090139 2.592299 8.170801 24 C 6.373702 8.543763 4.252006 3.511433 7.354014 25 C 5.539882 7.737807 2.871012 4.834140 6.654064 26 C 4.033760 4.385128 4.429253 11.351386 4.667873 27 C 4.410500 4.499248 5.185514 11.517950 4.796490 28 C 5.498621 5.081119 6.535058 12.831773 5.648375 29 C 6.191078 5.538899 7.210540 13.923300 6.322354 30 C 5.929513 5.442142 6.691983 13.795936 6.224787 31 C 4.919702 4.885081 5.366957 12.576425 5.447209 32 H 2.100819 2.150900 6.355508 9.658653 1.081856 33 H 3.232641 2.148794 6.166628 12.291527 3.146614 34 H 3.247196 5.033965 1.916718 8.167364 4.388973 35 H 5.086244 6.135695 3.322264 10.948820 6.145618 36 H 6.893217 8.925608 3.350541 7.716920 8.192989 37 H 6.903117 9.111509 4.073287 5.635857 8.104776 38 H 8.093201 10.325058 5.836142 3.492077 9.130554 39 H 6.636633 8.693771 4.891985 3.494869 7.497339 40 H 5.132442 7.224704 2.524706 5.648323 6.224308 41 H 4.199323 4.564550 4.928018 10.709430 4.598694 42 H 7.139657 6.266659 8.283675 14.924777 7.149323 43 H 6.725914 6.112019 7.453353 14.709296 6.993321 44 H 3.260678 3.958121 4.089052 10.982961 4.117752 45 H 2.519285 4.186327 2.765971 9.227451 3.748315 46 H 5.644309 6.975025 2.990956 9.638841 6.676211 47 H 6.640194 7.930151 3.470091 10.544173 7.749319 48 H 6.089318 6.953957 4.179882 11.327729 6.994901 11 12 13 14 15 11 C 0.000000 12 C 2.524565 0.000000 13 C 3.388762 1.554224 0.000000 14 C 4.798774 2.544560 1.566221 0.000000 15 C 5.898190 3.919107 2.563772 1.534438 0.000000 16 C 5.452666 2.969490 2.522875 1.504267 2.481318 17 C 7.212943 4.789305 4.818573 3.915603 4.673139 18 C 6.675770 4.387635 4.271683 3.671105 4.347228 19 C 10.383868 8.973921 8.931723 8.921169 9.263588 20 C 7.392171 5.369034 5.284860 4.934025 5.478674 21 C 8.379519 6.411753 6.530172 6.146773 6.769548 22 C 9.260323 7.492321 7.597169 7.345129 7.885389 23 C 9.265062 7.684516 7.632053 7.544232 7.934381 24 C 8.381279 6.840523 6.600789 6.599560 6.872632 25 C 7.403691 5.641569 5.345191 5.237460 5.562330 26 C 3.317128 2.518119 1.524994 2.537912 2.998430 27 C 3.741877 3.586785 2.534301 3.622929 3.665009 28 C 4.408537 4.728597 3.809564 4.770507 4.656853 29 C 4.714795 5.088784 4.354173 5.125964 5.095358 30 C 4.378858 4.399515 3.851639 4.424461 4.636265 31 C 3.683394 3.113876 2.564738 3.127736 3.616363 32 H 3.131471 4.458967 5.220924 6.634595 7.640521 33 H 1.081069 2.860235 3.594270 4.874960 5.921368 34 H 4.394278 2.661274 1.923745 2.476278 3.072549 35 H 4.912050 2.737923 2.169051 1.093480 2.154571 36 H 8.130978 5.747375 5.877874 4.951785 5.672246 37 H 8.619821 6.563989 6.821784 6.313130 7.047504 38 H 10.096203 8.353199 8.558811 8.276124 8.864128 39 H 8.632704 7.297993 6.942248 7.075431 7.214483 40 H 6.856688 5.154866 4.629044 4.613512 4.790583 41 H 4.029722 3.826516 2.725395 3.862850 3.818089 42 H 5.547657 6.136990 5.438046 6.176698 6.058999 43 H 5.024639 5.080454 4.701003 5.099556 5.348804 44 H 2.722206 1.091211 2.189402 2.814670 4.226144 45 H 3.300998 1.091336 2.177555 2.731171 4.177300 46 H 6.082131 4.225619 2.786888 2.169895 1.092406 47 H 6.849155 4.711693 3.515118 2.171810 1.093040 48 H 5.881387 4.241644 2.830941 2.174930 1.092708 16 17 18 19 20 16 C 0.000000 17 C 2.433321 0.000000 18 C 2.229695 1.371871 0.000000 19 C 7.740755 6.611451 5.699879 0.000000 20 C 3.597256 2.535839 1.469537 4.230437 0.000000 21 C 4.722833 3.029001 2.502969 3.717951 1.403073 22 C 5.979350 4.406669 3.774514 2.452439 2.424829 23 C 6.327856 5.207201 4.270654 1.429236 2.801202 24 C 5.545033 4.944350 3.764555 2.452854 2.425106 25 C 4.161398 3.763889 2.486768 3.718974 1.402459 26 C 3.865337 6.248181 5.757880 10.295886 6.765829 27 C 4.872882 7.237981 6.553768 10.527724 7.370427 28 C 6.127709 8.531069 7.906743 11.862531 8.750320 29 C 6.579261 8.992340 8.555219 12.914392 9.549921 30 C 5.874879 8.222856 7.968385 12.735881 9.099139 31 C 4.533498 6.861070 6.616160 11.495568 7.771083 32 H 6.766655 7.938124 7.054428 8.902593 7.150107 33 H 5.732908 7.627689 7.224648 11.299220 8.088716 34 H 2.431061 4.181526 3.166409 7.104312 3.778836 35 H 2.119283 4.263773 4.332874 9.803784 5.702935 36 H 3.492116 1.080562 2.215686 6.607517 2.940390 37 H 4.829223 2.742002 2.729826 4.583340 2.163138 38 H 6.866915 5.070016 4.648529 2.674751 3.408171 39 H 6.187047 5.883379 4.634019 2.675892 3.408471 40 H 3.783199 4.034600 2.687247 4.593216 2.152228 41 H 4.889328 7.133892 6.273797 9.762185 6.903706 42 H 7.643480 10.059037 9.631592 13.931790 10.620130 43 H 6.520708 8.784629 8.671308 13.631086 9.876852 44 H 3.383724 5.143329 5.012081 9.889180 6.133636 45 H 2.554148 3.924900 3.538968 8.136061 4.485790 46 H 2.767144 4.797975 4.189083 8.574520 5.085194 47 H 2.690778 4.482558 4.395140 9.433946 5.581217 48 H 3.436310 5.707169 5.403770 10.242330 6.526816 21 22 23 24 25 21 C 0.000000 22 C 1.385203 0.000000 23 C 2.411816 1.402741 0.000000 24 C 2.790073 2.427805 1.401745 0.000000 25 C 2.415414 2.790015 2.411793 1.386223 0.000000 26 C 8.038722 9.080459 9.035663 7.927219 6.716362 27 C 8.702549 9.610735 9.366150 8.144267 7.059310 28 C 10.085844 10.994180 10.725084 9.481170 8.420622 29 C 10.849315 11.857327 11.714447 10.524962 9.383021 30 C 10.333168 11.441176 11.461185 10.366234 9.135288 31 C 8.979338 10.111187 10.192692 9.150212 7.887604 32 H 7.922841 8.373498 8.107633 7.346546 6.837435 33 H 9.103573 10.068855 10.130468 9.229305 8.171935 34 H 5.108977 6.003746 5.850934 4.734171 3.541311 35 H 6.804339 8.074435 8.403727 7.546528 6.171361 36 H 2.932342 4.252799 5.275537 5.288170 4.291235 37 H 1.085076 2.133078 3.389864 3.874911 3.403885 38 H 2.147335 1.084662 2.159171 3.410174 3.874649 39 H 3.874843 3.410468 2.158383 1.084778 2.148391 40 H 3.397309 3.874183 3.395171 2.143039 1.084191 41 H 8.253296 9.046865 8.671145 7.397516 6.413859 42 H 11.926519 12.923493 12.751658 11.541530 10.421490 43 H 11.064684 12.224892 12.327786 11.278514 10.014879 44 H 7.098111 8.256962 8.570617 7.793857 6.557317 45 H 5.426013 6.527686 6.827921 6.109284 4.918550 46 H 6.442096 7.429287 7.308239 6.150791 4.920443 47 H 6.779015 7.935140 8.090054 7.124722 5.812753 48 H 7.832578 8.935469 8.935625 7.822573 6.540392 26 27 28 29 30 26 C 0.000000 27 C 1.395910 0.000000 28 C 2.410304 1.386701 0.000000 29 C 2.829280 2.430473 1.386428 0.000000 30 C 2.445868 2.787276 2.383030 1.391386 0.000000 31 C 1.396728 2.380961 2.724299 2.396730 1.385629 32 H 5.638283 5.629420 6.454807 7.218821 7.226489 33 H 3.163239 3.683947 4.097669 4.094856 3.621589 34 H 3.196218 3.611383 4.996521 5.879397 5.636228 35 H 2.765112 4.043005 5.001111 5.058357 4.105298 36 H 7.302317 8.314191 9.602143 10.032832 9.218692 37 H 8.341814 9.146926 10.517395 11.167292 10.526695 38 H 10.058681 10.634550 12.020291 12.854106 12.391852 39 H 8.150245 8.182476 9.464976 10.601087 10.584235 40 H 5.897458 6.123884 7.462339 8.473559 8.317766 41 H 2.147496 1.082750 2.148322 3.405875 3.869937 42 H 3.913246 3.406977 2.148860 1.084163 2.164793 43 H 3.413056 3.871190 3.380956 2.164689 1.084449 44 H 2.742016 3.991977 4.931938 4.989361 4.054723 45 H 3.462762 4.491334 5.717433 6.141308 5.436166 46 H 3.324126 3.653948 4.733631 5.438515 5.221745 47 H 4.007964 4.727078 5.638553 5.959000 5.404780 48 H 2.666615 3.192121 3.927455 4.234302 3.845798 31 32 33 34 35 31 C 0.000000 32 H 6.485876 0.000000 33 H 3.118421 4.162490 0.000000 34 H 4.435592 5.020108 4.971536 0.000000 35 H 2.833863 7.123857 4.783821 3.479599 0.000000 36 H 7.858932 8.741196 8.550645 5.223979 5.207010 37 H 9.149371 8.377548 9.278957 5.637170 6.817714 38 H 11.045746 9.127361 10.908445 7.027149 8.943019 39 H 9.445593 7.402154 9.505388 5.022504 8.084620 40 H 7.129629 6.475835 7.585933 2.757308 5.630153 41 H 3.369531 5.288570 4.240782 3.171405 4.523044 42 H 3.390734 8.002087 4.862019 6.933425 6.065334 43 H 2.136356 8.015600 4.126200 6.557514 4.577489 44 H 2.809100 5.155181 2.682101 3.643056 2.561364 45 H 4.107631 4.597734 3.789301 2.556655 3.021121 46 H 4.247831 7.419806 6.259207 2.651605 3.062893 47 H 4.427762 8.597275 6.840038 3.881778 2.513499 48 H 3.064319 7.889435 5.745003 3.746692 2.475770 36 37 38 39 40 36 H 0.000000 37 H 2.312860 0.000000 38 H 4.712841 2.457188 0.000000 39 H 6.302142 4.959648 4.305822 0.000000 40 H 4.763134 4.300683 4.958827 2.472909 0.000000 41 H 8.210928 8.808447 10.092392 7.334068 5.433688 42 H 11.095616 12.250401 13.925616 11.576167 9.491735 43 H 9.731316 11.175121 13.144405 11.548647 9.238893 44 H 6.034504 7.109554 9.064481 8.308906 6.115108 45 H 4.830501 5.527241 7.346042 6.681071 4.607079 46 H 5.808964 6.878073 8.454568 6.377235 4.041256 47 H 5.372683 6.965339 8.864404 7.543129 5.155866 48 H 6.703277 8.112588 9.924791 8.087706 5.702738 41 42 43 44 45 41 H 0.000000 42 H 4.291290 0.000000 43 H 4.953930 2.522942 0.000000 44 H 4.477063 5.989586 4.533651 0.000000 45 H 4.567108 7.200580 6.087150 1.772235 0.000000 46 H 3.494827 6.393027 6.056471 4.767274 4.408127 47 H 4.896581 6.872471 5.984040 4.909722 4.823198 48 H 3.556775 5.130748 4.542092 4.415797 4.737552 46 47 48 46 H 0.000000 47 H 1.775401 0.000000 48 H 1.774650 1.771091 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2295883 0.0722157 0.0655256 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2351681317 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-53453.chk" B after Tr= -0.000020 -0.000009 0.000014 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40649283. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 370. Iteration 1 A*A^-1 deviation from orthogonality is 2.67D-15 for 3015 2545. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 370. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3136 1504. Error on total polarization charges = 0.00935 SCF Done: E(RAPF) = -1794.20712089 A.U. after 4 cycles NFock= 4 Conv=0.34D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000094 0.000000278 -0.000000104 2 9 0.000000304 0.000000769 0.000000529 3 9 0.000000017 0.000000692 0.000000051 4 8 0.000000031 -0.000000027 -0.000000011 5 7 0.000000252 0.000000060 0.000000412 6 7 0.000000471 -0.000000358 0.000000238 7 7 0.000000610 -0.000000139 0.000000735 8 7 -0.000000376 0.000000100 -0.000000334 9 7 -0.000000531 -0.000001605 -0.000000943 10 6 0.000000503 -0.000000379 0.000000613 11 6 0.000000551 -0.000000076 0.000000683 12 6 0.000000133 -0.000000026 0.000000399 13 6 -0.000000025 0.000000471 0.000000015 14 6 -0.000000079 0.000000534 0.000000052 15 6 -0.000000168 0.000000553 -0.000000203 16 6 0.000000262 0.000000071 -0.000000079 17 6 -0.000000203 -0.000000114 -0.000000040 18 6 -0.000000161 -0.000000263 -0.000000320 19 6 -0.000000222 -0.000001516 -0.000000598 20 6 -0.000000191 -0.000000597 -0.000000212 21 6 -0.000000196 -0.000000732 -0.000000342 22 6 -0.000000188 -0.000001063 -0.000000528 23 6 -0.000000456 -0.000001059 -0.000000663 24 6 -0.000000364 -0.000000915 -0.000000646 25 6 -0.000000221 -0.000000691 -0.000000516 26 6 -0.000000009 0.000000543 0.000000246 27 6 -0.000000013 0.000000545 0.000000119 28 6 0.000000031 0.000000675 0.000000327 29 6 0.000000106 0.000001005 0.000000296 30 6 0.000000248 0.000000991 0.000000381 31 6 0.000000253 0.000000705 0.000000543 32 1 0.000000481 -0.000000601 0.000000495 33 1 0.000000501 0.000000282 0.000000673 34 1 -0.000000058 -0.000000068 -0.000000074 35 1 -0.000000015 0.000000583 0.000000115 36 1 -0.000000063 -0.000000206 -0.000000141 37 1 -0.000000122 -0.000000670 -0.000000288 38 1 -0.000000209 -0.000001205 -0.000000496 39 1 -0.000000424 -0.000000989 -0.000000710 40 1 -0.000000353 -0.000000451 -0.000000514 41 1 -0.000000044 0.000000329 -0.000000059 42 1 0.000000153 0.000001135 0.000000399 43 1 0.000000268 0.000001187 0.000000587 44 1 0.000000342 0.000000337 0.000000392 45 1 0.000000240 -0.000000058 0.000000296 46 1 -0.000000386 0.000000452 -0.000000360 47 1 -0.000000354 0.000000706 -0.000000278 48 1 -0.000000233 0.000000805 -0.000000136 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001605 RMS 0.000000501 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 0.000000055 Search for a local minimum. Step number 194 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 194 DE= -5.91D-11 DEPred=-1.69D-11 R= 3.50D+00 Trust test= 3.50D+00 RLast= 8.62D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 0 -1 -1 -1 0 0 -1 0 -1 -1 -1 0 -1 0 ITU= 0 0 -1 -1 0 -1 -1 0 0 -1 0 0 -1 -1 -1 -1 0 0 -1 0 ITU= -1 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 ITU= -1 0 -1 -1 0 -1 -1 -1 -1 0 -1 0 0 -1 0 -1 -1 -1 0 -1 ITU= 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 Eigenvalues --- 0.00222 0.00286 0.00302 0.00402 0.00504 Eigenvalues --- 0.00813 0.00948 0.01268 0.01473 0.01637 Eigenvalues --- 0.01795 0.01929 0.02049 0.02068 0.02079 Eigenvalues --- 0.02129 0.02143 0.02154 0.02175 0.02186 Eigenvalues --- 0.02195 0.02202 0.02213 0.02229 0.02234 Eigenvalues --- 0.02255 0.02268 0.02290 0.02305 0.02413 Eigenvalues --- 0.02476 0.02502 0.03123 0.04586 0.04694 Eigenvalues --- 0.04884 0.05088 0.05497 0.05563 0.05582 Eigenvalues --- 0.05801 0.06104 0.06284 0.06627 0.07318 Eigenvalues --- 0.07400 0.08459 0.08638 0.09900 0.12600 Eigenvalues --- 0.15078 0.15507 0.15784 0.15944 0.15959 Eigenvalues --- 0.15994 0.16001 0.16002 0.16011 0.16021 Eigenvalues --- 0.16026 0.16121 0.16191 0.16967 0.18637 Eigenvalues --- 0.19119 0.19349 0.20690 0.21998 0.22062 Eigenvalues --- 0.22355 0.22818 0.23015 0.23409 0.23760 Eigenvalues --- 0.23982 0.24477 0.24678 0.24852 0.24981 Eigenvalues --- 0.25087 0.25173 0.25808 0.26404 0.26583 Eigenvalues --- 0.27226 0.28521 0.29405 0.30088 0.31096 Eigenvalues --- 0.32188 0.33623 0.34445 0.34502 0.34532 Eigenvalues --- 0.34671 0.34741 0.34816 0.34997 0.35354 Eigenvalues --- 0.35415 0.35439 0.35466 0.35496 0.35577 Eigenvalues --- 0.35686 0.35982 0.36126 0.36543 0.37110 Eigenvalues --- 0.39627 0.40892 0.41299 0.42137 0.42340 Eigenvalues --- 0.42872 0.44216 0.45320 0.45568 0.46570 Eigenvalues --- 0.46785 0.46879 0.47225 0.47366 0.47549 Eigenvalues --- 0.47935 0.48504 0.49181 0.51298 0.51475 Eigenvalues --- 0.52637 0.53756 0.54057 0.56218 0.59269 Eigenvalues --- 0.65091 0.67583 1.26679 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 194 193 192 191 190 189 188 187 186 185 RFO step: Lambda=-3.95838640D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.21648121D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002229 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28399 0.00000 0.00000 0.00000 0.00000 3.28399 R2 3.24078 0.00000 0.00000 0.00000 0.00000 3.24078 R3 2.56039 -0.00000 0.00000 -0.00000 -0.00000 2.56039 R4 2.54003 0.00000 0.00000 0.00000 0.00000 2.54003 R5 2.65202 0.00000 0.00000 0.00000 0.00000 2.65202 R6 1.84701 0.00000 0.00000 0.00000 0.00000 1.84701 R7 2.55187 0.00000 0.00000 0.00000 0.00000 2.55187 R8 2.54376 -0.00000 0.00000 -0.00000 -0.00000 2.54375 R9 2.73198 0.00000 0.00000 0.00000 0.00000 2.73198 R10 2.49770 -0.00000 0.00000 -0.00000 -0.00000 2.49770 R11 2.56659 -0.00000 0.00000 0.00000 0.00000 2.56659 R12 2.49785 0.00000 0.00000 0.00000 0.00000 2.49785 R13 2.46561 -0.00000 0.00000 -0.00000 -0.00000 2.46561 R14 2.60519 0.00000 0.00000 -0.00000 -0.00000 2.60519 R15 2.19787 -0.00000 0.00000 -0.00000 -0.00000 2.19787 R16 2.04441 -0.00000 0.00000 -0.00000 -0.00000 2.04441 R17 2.04293 0.00000 0.00000 0.00000 0.00000 2.04293 R18 2.93706 -0.00000 0.00000 -0.00000 -0.00000 2.93706 R19 2.06209 0.00000 0.00000 0.00000 0.00000 2.06209 R20 2.06233 0.00000 0.00000 -0.00000 -0.00000 2.06233 R21 2.95973 -0.00000 0.00000 0.00000 0.00000 2.95973 R22 2.88182 -0.00000 0.00000 -0.00000 -0.00000 2.88182 R23 2.89967 0.00000 0.00000 -0.00000 -0.00000 2.89967 R24 2.84265 -0.00000 0.00000 -0.00000 -0.00000 2.84265 R25 2.06638 0.00000 0.00000 0.00000 0.00000 2.06638 R26 2.06435 -0.00000 0.00000 -0.00000 -0.00000 2.06435 R27 2.06555 0.00000 0.00000 0.00000 0.00000 2.06555 R28 2.06492 -0.00000 0.00000 -0.00000 -0.00000 2.06492 R29 2.59246 0.00000 0.00000 -0.00000 -0.00000 2.59246 R30 2.04197 0.00000 0.00000 0.00000 0.00000 2.04197 R31 2.77702 0.00000 0.00000 0.00000 0.00000 2.77702 R32 2.70086 0.00000 0.00000 0.00000 0.00000 2.70086 R33 2.65142 0.00000 0.00000 -0.00000 -0.00000 2.65142 R34 2.65026 0.00000 0.00000 0.00000 0.00000 2.65026 R35 2.61765 0.00000 0.00000 0.00000 0.00000 2.61765 R36 2.05050 0.00000 0.00000 0.00000 0.00000 2.05050 R37 2.65080 -0.00000 0.00000 -0.00000 -0.00000 2.65080 R38 2.04971 0.00000 0.00000 0.00000 0.00000 2.04971 R39 2.64891 0.00000 0.00000 0.00000 0.00000 2.64891 R40 2.61958 -0.00000 0.00000 -0.00000 -0.00000 2.61958 R41 2.04993 0.00000 0.00000 0.00000 0.00000 2.04993 R42 2.04882 0.00000 0.00000 0.00000 0.00000 2.04882 R43 2.63789 -0.00000 0.00000 0.00000 0.00000 2.63789 R44 2.63943 -0.00000 0.00000 -0.00000 -0.00000 2.63943 R45 2.62049 -0.00000 0.00000 -0.00000 -0.00000 2.62049 R46 2.04610 -0.00000 0.00000 -0.00000 -0.00000 2.04610 R47 2.61997 0.00000 0.00000 0.00000 0.00000 2.61997 R48 2.62934 -0.00000 0.00000 -0.00000 -0.00000 2.62934 R49 2.04877 0.00000 0.00000 -0.00000 -0.00000 2.04877 R50 2.61846 0.00000 0.00000 0.00000 0.00000 2.61846 R51 2.04931 0.00000 0.00000 0.00000 0.00000 2.04931 A1 1.56409 0.00000 0.00000 0.00000 0.00000 1.56409 A2 1.85758 0.00000 0.00000 0.00000 0.00000 1.85758 A3 1.91338 -0.00000 0.00000 -0.00000 -0.00000 1.91338 A4 2.11061 0.00000 0.00000 0.00000 0.00000 2.11061 A5 2.25878 0.00000 0.00000 0.00000 0.00000 2.25878 A6 1.78733 0.00000 0.00000 0.00000 0.00000 1.78734 A7 1.78476 0.00000 0.00000 -0.00000 -0.00000 1.78476 A8 1.96107 0.00000 0.00000 0.00000 0.00000 1.96107 A9 2.01072 -0.00000 0.00000 -0.00000 -0.00000 2.01072 A10 2.12132 0.00000 0.00000 0.00000 0.00000 2.12132 A11 2.15113 -0.00000 0.00000 -0.00000 -0.00000 2.15113 A12 1.92858 0.00000 0.00000 0.00000 0.00000 1.92858 A13 2.14607 -0.00000 0.00000 -0.00000 -0.00000 2.14607 A14 2.20848 -0.00000 0.00000 -0.00000 -0.00000 2.20848 A15 1.96939 0.00000 0.00000 0.00000 0.00000 1.96939 A16 1.89858 -0.00000 0.00000 -0.00000 -0.00000 1.89858 A17 1.85784 -0.00000 0.00000 0.00000 0.00000 1.85784 A18 1.92835 -0.00000 0.00000 -0.00000 -0.00000 1.92835 A19 1.91199 -0.00000 0.00000 0.00000 0.00000 1.91199 A20 1.89515 0.00000 0.00000 0.00000 0.00000 1.89515 A21 1.91794 0.00000 0.00000 0.00000 0.00000 1.91794 A22 1.92584 0.00000 0.00000 -0.00000 -0.00000 1.92584 A23 1.87165 0.00000 0.00000 0.00000 0.00000 1.87165 A24 1.90699 -0.00000 0.00000 -0.00000 -0.00000 1.90699 A25 1.91502 -0.00000 0.00000 -0.00000 -0.00000 1.91502 A26 1.92623 0.00000 0.00000 -0.00000 -0.00000 1.92623 A27 1.94689 0.00000 0.00000 0.00000 0.00000 1.94689 A28 1.92833 -0.00000 0.00000 -0.00000 -0.00000 1.92833 A29 1.88421 -0.00000 0.00000 0.00000 0.00000 1.88421 A30 1.91082 -0.00000 0.00000 0.00000 0.00000 1.91082 A31 1.90224 -0.00000 0.00000 -0.00000 -0.00000 1.90224 A32 1.89015 0.00000 0.00000 0.00000 0.00000 1.89015 A33 1.92431 0.00000 0.00000 0.00000 0.00000 1.92431 A34 1.92629 -0.00000 0.00000 -0.00000 -0.00000 1.92629 A35 1.93096 -0.00000 0.00000 -0.00000 -0.00000 1.93095 A36 1.89643 -0.00000 0.00000 0.00000 0.00000 1.89643 A37 1.89567 -0.00000 0.00000 0.00000 0.00000 1.89567 A38 1.88930 0.00000 0.00000 0.00000 0.00000 1.88930 A39 1.98177 -0.00000 0.00000 -0.00000 -0.00000 1.98177 A40 2.14274 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D121 3.13882 -0.00000 0.00000 -0.00000 -0.00000 3.13882 D122 -0.00061 -0.00000 0.00000 -0.00000 -0.00000 -0.00061 D123 -0.00349 -0.00000 0.00000 -0.00000 -0.00000 -0.00349 D124 3.14026 -0.00000 0.00000 -0.00000 -0.00000 3.14026 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 0.000022 0.000004 NO Predicted change in Energy=-1.061596D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965002 7.977808 6.696178 2 9 0 -2.000556 10.814031 2.790447 3 9 0 2.384592 9.355879 -0.047433 4 8 0 1.084288 8.430110 4.473324 5 7 0 1.112230 11.209734 5.093616 6 7 0 2.117106 10.937281 5.953590 7 7 0 2.694594 12.634678 4.573027 8 7 0 -0.488042 7.380428 6.491698 9 7 0 3.764720 4.202458 11.976111 10 6 0 3.038849 11.816505 5.601006 11 6 0 1.474415 12.219250 4.280180 12 6 0 -0.110570 10.438701 5.111382 13 6 0 -0.053997 9.196426 4.179092 14 6 0 -1.351649 8.342115 4.377330 15 6 0 -1.365901 7.116376 3.454368 16 6 0 -1.473549 7.894170 5.808170 17 6 0 -2.183208 7.277923 8.052647 18 6 0 -0.863213 7.031637 7.771602 19 6 0 2.980865 4.684897 11.265097 20 6 0 0.124512 6.436284 8.682369 21 6 0 -0.109834 6.366579 10.063975 22 6 0 0.820468 5.791116 10.913781 23 6 0 2.016711 5.277017 10.391875 24 6 0 2.266420 5.348571 9.014408 25 6 0 1.326438 5.923419 8.173219 26 6 0 0.067775 9.647529 2.727444 27 6 0 1.184458 9.289985 1.969984 28 6 0 1.297013 9.716450 0.655298 29 6 0 0.330564 10.498859 0.042113 30 6 0 -0.788112 10.862853 0.785096 31 6 0 -0.898400 10.436317 2.098821 32 1 0 3.991808 11.872398 6.110081 33 1 0 0.826377 12.616676 3.511539 34 1 0 0.907648 7.989448 5.327673 35 1 0 -2.211410 8.975226 4.141364 36 1 0 -2.733400 7.070027 8.959114 37 1 0 -1.019819 6.780986 10.485381 38 1 0 0.631581 5.744541 11.980854 39 1 0 3.191751 4.951491 8.610883 40 1 0 1.515249 5.972329 7.106716 41 1 0 1.959310 8.679504 2.416375 42 1 0 0.452551 10.813418 -0.988217 43 1 0 -1.576571 11.472907 0.358252 44 1 0 -0.940313 11.089424 4.830615 45 1 0 -0.256501 10.114576 6.143206 46 1 0 -0.483919 6.497374 3.634078 47 1 0 -2.259246 6.513438 3.636407 48 1 0 -1.368438 7.423866 2.405819 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.922302 0.000000 3 F 8.717427 5.423033 0.000000 4 O 4.641380 4.246342 4.794276 0.000000 5 N 5.444022 3.892378 5.611244 2.848131 0.000000 6 N 5.927709 5.193823 6.211655 3.089304 1.350393 7 N 7.630546 5.341982 5.674088 4.503489 2.192111 8 N 2.556170 5.270349 7.410443 2.765482 4.379393 9 N 9.349873 12.701485 13.154015 9.019399 10.173807 10 C 7.209800 5.856603 6.195773 4.069354 2.082660 11 C 6.598128 4.033530 5.268354 3.814064 1.346097 12 C 4.088442 3.016564 5.831956 2.422652 1.445700 13 C 4.036670 2.886879 4.882178 1.403391 2.499969 14 C 2.848277 3.008263 5.879264 2.439416 3.847987 15 C 3.715982 3.810017 5.598587 2.961013 5.058048 16 C 1.737811 4.232018 7.163096 2.934549 4.264951 17 C 1.714949 6.342568 9.528588 4.981528 5.922408 18 C 2.543481 6.357040 8.779957 4.077637 5.341393 19 C 8.189726 11.584495 12.253446 7.984472 9.173465 20 C 3.983259 7.641684 9.478472 4.755268 6.053145 21 C 4.700011 8.732633 10.835066 6.077785 7.046564 22 C 6.074502 9.958735 11.631949 6.965154 7.957441 23 C 6.765347 10.226371 11.213902 6.770573 8.005421 24 C 6.297210 9.317512 9.909059 5.613801 7.145488 25 C 4.981830 7.997576 8.971098 4.475641 6.121680 26 C 5.266550 2.375434 3.626658 2.358709 3.021611 27 C 6.424697 3.624939 2.348326 2.648798 3.667114 28 C 7.594727 4.078909 1.344125 4.034507 4.686438 29 C 7.841750 3.617567 2.352329 4.948076 5.160816 30 C 6.928435 2.343892 3.609727 4.798661 4.721755 31 C 5.608102 1.354903 4.068389 3.687029 3.689119 32 H 7.994282 6.931705 6.843317 4.793953 3.124786 33 H 6.784952 3.429439 5.072190 4.303357 2.136391 34 H 4.107355 4.782618 5.739361 0.977393 3.235256 35 H 2.844260 2.291428 6.230101 3.356930 4.116600 36 H 2.449200 7.253073 10.608339 6.045401 6.846029 37 H 4.424271 8.742957 11.364870 6.579643 7.295929 38 H 6.771314 10.820880 12.680477 7.986252 8.805305 39 H 7.122521 9.757402 9.747645 5.801860 7.474034 40 H 4.925763 7.377882 7.961534 3.627833 5.625425 41 H 6.561855 4.514052 2.590116 2.249199 3.779844 42 H 8.875263 4.505112 2.596590 5.992302 6.130329 43 H 7.369719 2.555279 4.509679 5.768241 5.451843 44 H 4.154738 2.315652 6.152684 3.361341 2.072819 45 H 3.493928 3.843430 6.773109 2.724637 2.043143 46 H 4.209978 4.652464 5.472927 2.626609 5.185005 47 H 3.464775 4.390634 6.573841 3.943765 5.962005 48 H 4.611187 3.469975 4.882249 3.361989 5.264101 6 7 8 9 10 6 N 0.000000 7 N 2.262875 0.000000 8 N 4.441571 6.435652 0.000000 9 N 9.183857 11.271786 7.633104 0.000000 10 C 1.321727 1.358182 5.736817 9.957036 0.000000 11 C 2.203814 1.321808 5.670647 11.346444 2.086681 12 C 2.433195 3.602928 3.376505 10.051523 3.472307 13 C 3.300470 4.419447 2.972270 10.015778 4.295620 14 C 4.609961 5.902243 2.478146 10.052635 5.731077 15 C 5.742539 6.941950 3.172654 10.365051 6.789778 16 C 4.708978 6.432061 1.304747 8.894475 5.982421 17 C 6.024087 8.037134 2.306655 7.760792 7.340241 18 C 5.238465 7.367696 1.378609 6.862937 6.544657 19 C 8.249272 10.395420 6.487260 1.163064 9.107421 20 C 5.628111 7.868424 2.462858 5.393499 6.850908 21 C 6.538030 8.792292 3.732573 4.832375 7.715827 22 C 7.264143 9.515874 4.877800 3.510128 8.333793 23 C 7.193541 9.404983 5.090139 2.592299 8.170808 24 C 6.373741 8.543802 4.252008 3.511433 7.354056 25 C 5.539921 7.737844 2.871016 4.834140 6.654104 26 C 4.033761 4.385135 4.429253 11.351389 4.667879 27 C 4.410503 4.499257 5.185514 11.517954 4.796498 28 C 5.498625 5.081130 6.535058 12.831777 5.648385 29 C 6.191083 5.538911 7.210539 13.923304 6.322364 30 C 5.929516 5.442152 6.691982 13.795940 6.224795 31 C 4.919704 4.885088 5.366956 12.576428 5.447215 32 H 2.100819 2.150900 6.355508 9.658668 1.081856 33 H 3.232641 2.148794 6.166631 12.291538 3.146614 34 H 3.247195 5.033968 1.916718 8.167366 4.388974 35 H 5.086243 6.135699 3.322264 10.948822 6.145620 36 H 6.893201 8.925593 3.350540 7.716916 8.192972 37 H 6.903058 9.111449 4.073281 5.635858 8.104712 38 H 8.093160 10.325014 5.836139 3.492077 9.130506 39 H 6.636697 8.693837 4.891990 3.494868 7.497410 40 H 5.132512 7.224772 2.524712 5.648324 6.224381 41 H 4.199326 4.564557 4.928020 10.709435 4.598701 42 H 7.139662 6.266672 8.283675 14.924780 7.149335 43 H 6.725917 6.112029 7.453351 14.709299 6.993328 44 H 3.260679 3.958119 4.089058 10.982975 4.117751 45 H 2.519287 4.186327 2.765976 9.227467 3.748316 46 H 5.644310 6.975031 2.990951 9.638832 6.676215 47 H 6.640193 7.930155 3.470089 10.544167 7.749321 48 H 6.089317 6.953961 4.179879 11.327721 6.994903 11 12 13 14 15 11 C 0.000000 12 C 2.524565 0.000000 13 C 3.388764 1.554223 0.000000 14 C 4.798776 2.544559 1.566221 0.000000 15 C 5.898193 3.919106 2.563772 1.534438 0.000000 16 C 5.452665 2.969489 2.522874 1.504266 2.481318 17 C 7.212934 4.789299 4.818570 3.915603 4.673143 18 C 6.675767 4.387634 4.271682 3.671104 4.347228 19 C 10.383878 8.973931 8.931727 8.921169 9.263582 20 C 7.392171 5.369037 5.284860 4.934025 5.478672 21 C 8.379492 6.411736 6.530161 6.146770 6.769550 22 C 9.260303 7.492310 7.597161 7.345126 7.885389 23 C 9.265069 7.684525 7.632055 7.544231 7.934375 24 C 8.381313 6.840550 6.600803 6.599562 6.872622 25 C 7.403725 5.641597 5.345206 5.237463 5.562319 26 C 3.317133 2.518117 1.524993 2.537911 2.998430 27 C 3.741881 3.586785 2.534302 3.622929 3.665010 28 C 4.408543 4.728596 3.809564 4.770506 4.656853 29 C 4.714802 5.088782 4.354173 5.125963 5.095358 30 C 4.378865 4.399513 3.851637 4.424459 4.636263 31 C 3.683399 3.113873 2.564737 3.127734 3.616362 32 H 3.131471 4.458968 5.220927 6.634595 7.640523 33 H 1.081070 2.860235 3.594272 4.874963 5.921372 34 H 4.394280 2.661276 1.923746 2.476278 3.072548 35 H 4.912053 2.737923 2.169051 1.093480 2.154570 36 H 8.130967 5.747368 5.877872 4.951786 5.672251 37 H 8.619770 6.563953 6.821762 6.313123 7.047510 38 H 10.096167 8.353177 8.558797 8.276120 8.864132 39 H 8.632760 7.298035 6.942271 7.075436 7.214469 40 H 6.856748 5.154913 4.629074 4.613518 4.790566 41 H 4.029726 3.826517 2.725396 3.862852 3.818091 42 H 5.547665 6.136988 5.438046 6.176696 6.058998 43 H 5.024646 5.080451 4.701002 5.099553 5.348802 44 H 2.722204 1.091211 2.189401 2.814671 4.226144 45 H 3.300998 1.091336 2.177555 2.731169 4.177298 46 H 6.082136 4.225621 2.786890 2.169896 1.092406 47 H 6.849157 4.711692 3.515118 2.171809 1.093040 48 H 5.881390 4.241642 2.830940 2.174930 1.092708 16 17 18 19 20 16 C 0.000000 17 C 2.433321 0.000000 18 C 2.229695 1.371871 0.000000 19 C 7.740755 6.611449 5.699879 0.000000 20 C 3.597256 2.535839 1.469538 4.230436 0.000000 21 C 4.722831 3.029005 2.502969 3.717952 1.403073 22 C 5.979349 4.406671 3.774514 2.452439 2.424829 23 C 6.327855 5.207200 4.270653 1.429236 2.801201 24 C 5.545034 4.944347 3.764555 2.452854 2.425106 25 C 4.161400 3.763886 2.486768 3.718974 1.402459 26 C 3.865336 6.248179 5.757878 10.295889 6.765829 27 C 4.872881 7.237980 6.553767 10.527727 7.370428 28 C 6.127708 8.531068 7.906743 11.862534 8.750321 29 C 6.579259 8.992338 8.555217 12.914396 9.549921 30 C 5.874876 8.222852 7.968383 12.735884 9.099138 31 C 4.533496 6.861066 6.616157 11.495571 7.771082 32 H 6.766651 7.938109 7.054420 8.902604 7.150103 33 H 5.732908 7.627683 7.224647 11.299230 8.088717 34 H 2.431060 4.181523 3.166408 7.104314 3.778836 35 H 2.119283 4.263773 4.332874 9.803785 5.702936 36 H 3.492117 1.080562 2.215685 6.607513 2.940388 37 H 4.829218 2.742009 2.729825 4.583341 2.163138 38 H 6.866913 5.070020 4.648529 2.674750 3.408171 39 H 6.187050 5.883375 4.634019 2.675892 3.408471 40 H 3.783201 4.034594 2.687245 4.593216 2.152228 41 H 4.889329 7.133894 6.273799 9.762189 6.903709 42 H 7.643478 10.059035 9.631591 13.931793 10.620130 43 H 6.520704 8.784624 8.671305 13.631088 9.876851 44 H 3.383726 5.143327 5.012084 9.889193 6.133642 45 H 2.554145 3.924890 3.538967 8.136075 4.485795 46 H 2.767143 4.797978 4.189082 8.574511 5.085190 47 H 2.690779 4.482566 4.395142 9.433940 5.581217 48 H 3.436310 5.707172 5.403770 10.242323 6.526814 21 22 23 24 25 21 C 0.000000 22 C 1.385203 0.000000 23 C 2.411816 1.402741 0.000000 24 C 2.790074 2.427806 1.401745 0.000000 25 C 2.415414 2.790016 2.411793 1.386223 0.000000 26 C 8.038710 9.080450 9.035664 7.927231 6.716376 27 C 8.702539 9.610727 9.366152 8.144280 7.059324 28 C 10.085835 10.994172 10.725086 9.481183 8.420635 29 C 10.849305 11.857319 11.714449 10.524974 9.383033 30 C 10.333157 11.441167 11.461186 10.366245 9.135299 31 C 8.979326 10.111178 10.192693 9.150224 7.887615 32 H 7.922802 8.373465 8.107640 7.346591 6.837477 33 H 9.103550 10.068838 10.130475 9.229336 8.171966 34 H 5.108965 6.003737 5.850935 4.734184 3.541326 35 H 6.804335 8.074433 8.403728 7.546531 6.171365 36 H 2.932347 4.252801 5.275533 5.288163 4.291227 37 H 1.085076 2.133079 3.389864 3.874911 3.403885 38 H 2.147336 1.084662 2.159171 3.410175 3.874649 39 H 3.874843 3.410468 2.158383 1.084778 2.148391 40 H 3.397309 3.874184 3.395171 2.143039 1.084191 41 H 8.253288 9.046858 8.671148 7.397531 6.413875 42 H 11.926509 12.923484 12.751660 11.541542 10.421502 43 H 11.064672 12.224882 12.327787 11.278524 10.014889 44 H 7.098100 8.256956 8.570629 7.793885 6.557345 45 H 5.425996 6.527676 6.827933 6.109315 4.918582 46 H 6.442098 7.429286 7.308231 6.150777 4.920429 47 H 6.779024 7.935147 8.090049 7.124707 5.812738 48 H 7.832579 8.935468 8.935619 7.822563 6.540383 26 27 28 29 30 26 C 0.000000 27 C 1.395910 0.000000 28 C 2.410304 1.386701 0.000000 29 C 2.829280 2.430473 1.386428 0.000000 30 C 2.445868 2.787276 2.383030 1.391386 0.000000 31 C 1.396727 2.380961 2.724299 2.396730 1.385629 32 H 5.638289 5.629429 6.454819 7.218833 7.226498 33 H 3.163244 3.683950 4.097673 4.094862 3.621596 34 H 3.196219 3.611385 4.996522 5.879398 5.636228 35 H 2.765112 4.043005 5.001110 5.058355 4.105295 36 H 7.302315 8.314190 9.602142 10.032830 9.218689 37 H 8.341793 9.146906 10.517375 11.167272 10.526673 38 H 10.058667 10.634536 12.020278 12.854092 12.391837 39 H 8.150267 8.182499 9.464999 10.601109 10.584255 40 H 5.897483 6.123911 7.462364 8.473581 8.317787 41 H 2.147496 1.082750 2.148322 3.405875 3.869937 42 H 3.913246 3.406977 2.148860 1.084163 2.164793 43 H 3.413056 3.871190 3.380956 2.164689 1.084449 44 H 2.742011 3.991972 4.931932 4.989354 4.054716 45 H 3.462761 4.491335 5.717433 6.141307 5.436163 46 H 3.324128 3.653952 4.733635 5.438518 5.221746 47 H 4.007963 4.727079 5.638552 5.958997 5.404777 48 H 2.666614 3.192120 3.927453 4.234300 3.845796 31 32 33 34 35 31 C 0.000000 32 H 6.485882 0.000000 33 H 3.118427 4.162490 0.000000 34 H 4.435591 5.020110 4.971538 0.000000 35 H 2.833861 7.123859 4.783826 3.479599 0.000000 36 H 7.858928 8.741177 8.550637 5.223976 5.207011 37 H 9.149348 8.377478 9.278911 5.637150 6.817706 38 H 11.045731 9.127307 10.908413 7.027135 8.943015 39 H 9.445613 7.402233 9.505439 5.022526 8.084627 40 H 7.129650 6.475912 7.585987 2.757343 5.630159 41 H 3.369531 5.288580 4.240783 3.171408 4.523046 42 H 3.390734 8.002101 4.862025 6.933426 6.065332 43 H 2.136356 8.015608 4.126207 6.557514 4.577486 44 H 2.809093 5.155181 2.682099 3.643059 2.561365 45 H 4.107627 4.597734 3.789301 2.556659 3.021118 46 H 4.247833 7.419811 6.259213 2.651604 3.062893 47 H 4.427759 8.597277 6.840042 3.881778 2.513497 48 H 3.064318 7.889437 5.745007 3.746690 2.475770 36 37 38 39 40 36 H 0.000000 37 H 2.312876 0.000000 38 H 4.712847 2.457189 0.000000 39 H 6.302133 4.959649 4.305822 0.000000 40 H 4.763123 4.300683 4.958828 2.472910 0.000000 41 H 8.210930 8.808429 10.092379 7.334093 5.433718 42 H 11.095614 12.250381 13.925601 11.576189 9.491756 43 H 9.731312 11.175099 13.144390 11.548666 9.238912 44 H 6.034502 7.109524 9.064465 8.308947 6.115152 45 H 4.830491 5.527202 7.346021 6.681117 4.607132 46 H 5.808967 6.878079 8.454570 6.377216 4.041233 47 H 5.372692 6.965357 8.864416 7.543106 5.155837 48 H 6.703282 8.112592 9.924792 8.087693 5.702723 41 42 43 44 45 41 H 0.000000 42 H 4.291289 0.000000 43 H 4.953930 2.522943 0.000000 44 H 4.477061 5.989579 4.533643 0.000000 45 H 4.567112 7.200578 6.087146 1.772236 0.000000 46 H 3.494833 6.393030 6.056472 4.767275 4.408127 47 H 4.896583 6.872468 5.984035 4.909721 4.823196 48 H 3.556774 5.130745 4.542090 4.415795 4.737550 46 47 48 46 H 0.000000 47 H 1.775401 0.000000 48 H 1.774650 1.771091 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2295883 0.0722156 0.0655257 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2349848052 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-53453.chk" B after Tr= 0.000015 0.000007 -0.000011 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40649283. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1471. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2421 615. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 3500. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2922 1508. Error on total polarization charges = 0.00935 SCF Done: E(RAPF) = -1794.20712089 A.U. after 3 cycles NFock= 3 Conv=0.71D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000159 0.000000244 0.000000066 2 9 0.000000165 0.000000859 0.000000447 3 9 -0.000000088 0.000000703 0.000000151 4 8 -0.000000078 0.000000140 -0.000000068 5 7 0.000000582 -0.000000175 0.000000557 6 7 0.000000200 -0.000000285 0.000000399 7 7 0.000000584 -0.000000130 0.000000591 8 7 -0.000000029 -0.000000230 0.000000042 9 7 -0.000000412 -0.000001662 -0.000000838 10 6 0.000000416 -0.000000518 0.000000528 11 6 0.000000347 0.000000094 0.000000619 12 6 0.000000380 0.000000282 0.000000354 13 6 0.000000129 0.000000154 0.000000267 14 6 -0.000000045 0.000000370 -0.000000065 15 6 -0.000000303 0.000000615 -0.000000207 16 6 -0.000000128 0.000000234 0.000000031 17 6 0.000000025 -0.000000144 -0.000000196 18 6 -0.000000102 -0.000000160 -0.000000359 19 6 -0.000000330 -0.000001463 -0.000000699 20 6 -0.000000247 -0.000000523 -0.000000439 21 6 -0.000000208 -0.000000754 -0.000000502 22 6 -0.000000428 -0.000000980 -0.000000444 23 6 -0.000000270 -0.000001145 -0.000000632 24 6 -0.000000338 -0.000000881 -0.000000759 25 6 -0.000000438 -0.000000540 -0.000000489 26 6 0.000000130 0.000000514 0.000000250 27 6 0.000000103 0.000000454 0.000000063 28 6 0.000000051 0.000000781 0.000000040 29 6 0.000000135 0.000000946 0.000000446 30 6 0.000000233 0.000000985 0.000000454 31 6 0.000000145 0.000000859 0.000000161 32 1 0.000000522 -0.000000649 0.000000504 33 1 0.000000545 0.000000287 0.000000723 34 1 -0.000000105 -0.000000048 -0.000000141 35 1 0.000000030 0.000000614 0.000000168 36 1 -0.000000143 -0.000000176 -0.000000233 37 1 -0.000000093 -0.000000752 -0.000000265 38 1 -0.000000228 -0.000001232 -0.000000469 39 1 -0.000000382 -0.000000964 -0.000000711 40 1 -0.000000286 -0.000000464 -0.000000438 41 1 -0.000000059 0.000000293 0.000000029 42 1 0.000000157 0.000001131 0.000000431 43 1 0.000000302 0.000001175 0.000000586 44 1 0.000000336 0.000000256 0.000000548 45 1 0.000000244 -0.000000028 0.000000292 46 1 -0.000000297 0.000000438 -0.000000324 47 1 -0.000000326 0.000000691 -0.000000295 48 1 -0.000000239 0.000000785 -0.000000174 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001662 RMS 0.000000500 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000265 RMS 0.000000059 Search for a local minimum. Step number 195 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 195 DE= 6.59D-11 DEPred=-1.06D-11 R=-6.21D+00 Trust test=-6.21D+00 RLast= 6.73D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 0 0 -1 -1 -1 0 0 -1 0 -1 -1 -1 0 -1 ITU= 0 0 0 -1 -1 0 -1 -1 0 0 -1 0 0 -1 -1 -1 -1 0 0 -1 ITU= 0 -1 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 ITU= -1 -1 0 -1 -1 0 -1 -1 -1 -1 0 -1 0 0 -1 0 -1 -1 -1 0 ITU= -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 Eigenvalues --- 0.00222 0.00286 0.00302 0.00402 0.00504 Eigenvalues --- 0.00813 0.00948 0.01268 0.01473 0.01637 Eigenvalues --- 0.01795 0.01929 0.02049 0.02068 0.02079 Eigenvalues --- 0.02129 0.02143 0.02154 0.02175 0.02186 Eigenvalues --- 0.02195 0.02202 0.02213 0.02229 0.02234 Eigenvalues --- 0.02255 0.02268 0.02290 0.02305 0.02413 Eigenvalues --- 0.02476 0.02502 0.03123 0.04586 0.04694 Eigenvalues --- 0.04884 0.05088 0.05497 0.05563 0.05582 Eigenvalues --- 0.05801 0.06104 0.06284 0.06627 0.07318 Eigenvalues --- 0.07400 0.08459 0.08638 0.09900 0.12600 Eigenvalues --- 0.15078 0.15507 0.15784 0.15944 0.15959 Eigenvalues --- 0.15994 0.16001 0.16002 0.16011 0.16021 Eigenvalues --- 0.16026 0.16121 0.16191 0.16967 0.18637 Eigenvalues --- 0.19119 0.19349 0.20690 0.21998 0.22062 Eigenvalues --- 0.22355 0.22818 0.23015 0.23409 0.23760 Eigenvalues --- 0.23982 0.24477 0.24678 0.24852 0.24981 Eigenvalues --- 0.25087 0.25173 0.25808 0.26404 0.26583 Eigenvalues --- 0.27226 0.28521 0.29405 0.30088 0.31096 Eigenvalues --- 0.32188 0.33623 0.34445 0.34502 0.34532 Eigenvalues --- 0.34671 0.34741 0.34816 0.34997 0.35354 Eigenvalues --- 0.35415 0.35439 0.35466 0.35496 0.35577 Eigenvalues --- 0.35686 0.35982 0.36126 0.36543 0.37110 Eigenvalues --- 0.39627 0.40892 0.41299 0.42137 0.42340 Eigenvalues --- 0.42872 0.44216 0.45320 0.45568 0.46570 Eigenvalues --- 0.46785 0.46879 0.47225 0.47366 0.47549 Eigenvalues --- 0.47935 0.48504 0.49181 0.51298 0.51475 Eigenvalues --- 0.52637 0.53756 0.54057 0.56218 0.59269 Eigenvalues --- 0.65091 0.67583 1.26679 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 195 194 193 192 191 190 189 188 187 186 RFO step: Lambda=-4.64709822D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.21648125D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002457 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28399 0.00000 0.00000 -0.00000 -0.00000 3.28399 R2 3.24078 -0.00000 0.00000 -0.00000 -0.00000 3.24078 R3 2.56039 0.00000 0.00000 0.00000 0.00000 2.56039 R4 2.54003 -0.00000 0.00000 -0.00000 -0.00000 2.54003 R5 2.65202 -0.00000 0.00000 -0.00000 -0.00000 2.65202 R6 1.84701 -0.00000 0.00000 -0.00000 -0.00000 1.84701 R7 2.55187 -0.00000 0.00000 -0.00000 -0.00000 2.55187 R8 2.54375 0.00000 0.00000 0.00000 0.00000 2.54375 R9 2.73198 -0.00000 0.00000 -0.00000 -0.00000 2.73198 R10 2.49770 -0.00000 0.00000 0.00000 0.00000 2.49770 R11 2.56659 0.00000 0.00000 0.00000 0.00000 2.56659 R12 2.49785 0.00000 0.00000 -0.00000 -0.00000 2.49785 R13 2.46561 0.00000 0.00000 0.00000 0.00000 2.46561 R14 2.60519 -0.00000 0.00000 -0.00000 -0.00000 2.60519 R15 2.19787 0.00000 0.00000 0.00000 0.00000 2.19787 R16 2.04441 0.00000 0.00000 0.00000 0.00000 2.04441 R17 2.04293 -0.00000 0.00000 -0.00000 -0.00000 2.04293 R18 2.93706 0.00000 0.00000 0.00000 0.00000 2.93706 R19 2.06209 -0.00000 0.00000 -0.00000 -0.00000 2.06209 R20 2.06233 -0.00000 0.00000 -0.00000 -0.00000 2.06233 R21 2.95973 0.00000 0.00000 -0.00000 -0.00000 2.95973 R22 2.88182 0.00000 0.00000 0.00000 0.00000 2.88182 R23 2.89967 -0.00000 0.00000 0.00000 0.00000 2.89967 R24 2.84265 0.00000 0.00000 0.00000 0.00000 2.84265 R25 2.06638 0.00000 0.00000 0.00000 0.00000 2.06638 R26 2.06435 0.00000 0.00000 0.00000 0.00000 2.06435 R27 2.06555 -0.00000 0.00000 -0.00000 -0.00000 2.06555 R28 2.06492 0.00000 0.00000 0.00000 0.00000 2.06492 R29 2.59246 -0.00000 0.00000 -0.00000 -0.00000 2.59246 R30 2.04197 -0.00000 0.00000 -0.00000 -0.00000 2.04197 R31 2.77702 -0.00000 0.00000 -0.00000 -0.00000 2.77702 R32 2.70086 0.00000 0.00000 0.00000 0.00000 2.70086 R33 2.65142 -0.00000 0.00000 0.00000 0.00000 2.65142 R34 2.65026 -0.00000 0.00000 -0.00000 -0.00000 2.65026 R35 2.61765 0.00000 0.00000 -0.00000 -0.00000 2.61765 R36 2.05050 -0.00000 0.00000 -0.00000 -0.00000 2.05050 R37 2.65080 0.00000 0.00000 0.00000 0.00000 2.65080 R38 2.04971 0.00000 0.00000 0.00000 0.00000 2.04971 R39 2.64891 0.00000 0.00000 0.00000 0.00000 2.64891 R40 2.61958 0.00000 0.00000 0.00000 0.00000 2.61958 R41 2.04993 0.00000 0.00000 0.00000 0.00000 2.04993 R42 2.04882 -0.00000 0.00000 -0.00000 -0.00000 2.04882 R43 2.63789 0.00000 0.00000 0.00000 0.00000 2.63789 R44 2.63943 0.00000 0.00000 0.00000 0.00000 2.63943 R45 2.62049 0.00000 0.00000 0.00000 0.00000 2.62049 R46 2.04610 0.00000 0.00000 0.00000 0.00000 2.04610 R47 2.61997 -0.00000 0.00000 -0.00000 -0.00000 2.61997 R48 2.62934 -0.00000 0.00000 -0.00000 -0.00000 2.62934 R49 2.04877 -0.00000 0.00000 -0.00000 -0.00000 2.04877 R50 2.61846 -0.00000 0.00000 -0.00000 -0.00000 2.61846 R51 2.04931 -0.00000 0.00000 -0.00000 -0.00000 2.04931 A1 1.56409 -0.00000 0.00000 -0.00000 -0.00000 1.56409 A2 1.85758 -0.00000 0.00000 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0.00000 0.00000 2.09597 A59 2.09304 -0.00000 0.00000 -0.00000 -0.00000 2.09304 A60 2.09057 -0.00000 0.00000 0.00000 0.00000 2.09057 A61 2.09303 -0.00000 0.00000 -0.00000 -0.00000 2.09303 A62 2.09958 0.00000 0.00000 -0.00000 -0.00000 2.09958 A63 2.10886 0.00000 0.00000 0.00000 0.00000 2.10886 A64 2.08274 0.00000 0.00000 0.00000 0.00000 2.08274 A65 2.09156 -0.00000 0.00000 -0.00000 -0.00000 2.09156 A66 2.09976 -0.00000 0.00000 -0.00000 -0.00000 2.09976 A67 2.14152 0.00000 0.00000 0.00000 0.00000 2.14152 A68 2.04182 -0.00000 0.00000 -0.00000 -0.00000 2.04182 A69 2.09510 0.00000 0.00000 0.00000 0.00000 2.09510 A70 2.08655 -0.00000 0.00000 -0.00000 -0.00000 2.08655 A71 2.10154 0.00000 0.00000 0.00000 0.00000 2.10154 A72 2.07013 -0.00000 0.00000 -0.00000 -0.00000 2.07013 A73 2.07623 0.00000 0.00000 0.00000 0.00000 2.07623 A74 2.13682 0.00000 0.00000 -0.00000 -0.00000 2.13682 A75 2.06226 0.00000 0.00000 0.00000 0.00000 2.06226 A76 2.10090 -0.00000 0.00000 -0.00000 -0.00000 2.10090 A77 2.12003 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0.00000 0.01275 D103 0.00008 0.00000 0.00000 0.00000 0.00000 0.00008 D104 3.14111 0.00000 0.00000 0.00000 0.00000 3.14111 D105 -0.01083 -0.00000 0.00000 -0.00000 -0.00000 -0.01083 D106 3.12856 -0.00000 0.00000 -0.00000 -0.00000 3.12856 D107 -3.13885 -0.00000 0.00000 -0.00000 -0.00000 -3.13886 D108 0.00054 -0.00000 0.00000 -0.00000 -0.00000 0.00053 D109 3.14109 0.00000 0.00000 -0.00000 -0.00000 3.14109 D110 -0.00063 0.00000 0.00000 -0.00000 -0.00000 -0.00063 D111 0.00006 0.00000 0.00000 0.00000 0.00000 0.00006 D112 3.14153 -0.00000 0.00000 0.00000 0.00000 3.14153 D113 -3.14116 -0.00000 0.00000 -0.00000 -0.00000 -3.14116 D114 0.00016 -0.00000 0.00000 -0.00000 -0.00000 0.00016 D115 0.00055 -0.00000 0.00000 -0.00000 -0.00000 0.00055 D116 -3.14131 -0.00000 0.00000 -0.00000 -0.00000 -3.14131 D117 0.00006 0.00000 0.00000 0.00000 0.00000 0.00006 D118 -3.14080 0.00000 0.00000 0.00000 0.00000 -3.14080 D119 -3.14126 -0.00000 0.00000 0.00000 0.00000 -3.14126 D120 0.00106 -0.00000 0.00000 0.00000 0.00000 0.00106 D121 3.13882 0.00000 0.00000 0.00000 0.00000 3.13882 D122 -0.00061 0.00000 0.00000 0.00000 0.00000 -0.00061 D123 -0.00349 0.00000 0.00000 0.00000 0.00000 -0.00349 D124 3.14026 0.00000 0.00000 0.00000 0.00000 3.14026 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000158 0.000006 NO RMS Displacement 0.000025 0.000004 NO Predicted change in Energy=-1.249289D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965008 7.977801 6.696178 2 9 0 -2.000553 10.814041 2.790449 3 9 0 2.384585 9.355868 -0.047435 4 8 0 1.084284 8.430105 4.473322 5 7 0 1.112240 11.209728 5.093613 6 7 0 2.117117 10.937271 5.953584 7 7 0 2.694609 12.634661 4.573013 8 7 0 -0.488045 7.380433 6.491701 9 7 0 3.764727 4.202479 11.976116 10 6 0 3.038864 11.816488 5.600993 11 6 0 1.474426 12.219240 4.280174 12 6 0 -0.110563 10.438700 5.111384 13 6 0 -0.053999 9.196426 4.179093 14 6 0 -1.351654 8.342120 4.377333 15 6 0 -1.365913 7.116382 3.454370 16 6 0 -1.473553 7.894173 5.808173 17 6 0 -2.183213 7.277915 8.052646 18 6 0 -0.863217 7.031635 7.771603 19 6 0 2.980870 4.684913 11.265101 20 6 0 0.124509 6.436285 8.682370 21 6 0 -0.109856 6.366540 10.063971 22 6 0 0.820448 5.791082 10.913778 23 6 0 2.016713 5.277027 10.391878 24 6 0 2.266441 5.348620 9.014416 25 6 0 1.326457 5.923462 8.173227 26 6 0 0.067772 9.647529 2.727445 27 6 0 1.184452 9.289979 1.969983 28 6 0 1.297008 9.716444 0.655297 29 6 0 0.330563 10.498858 0.042113 30 6 0 -0.788111 10.862857 0.785098 31 6 0 -0.898400 10.436322 2.098822 32 1 0 3.991826 11.872376 6.110062 33 1 0 0.826387 12.616669 3.511535 34 1 0 0.907644 7.989444 5.327672 35 1 0 -2.211412 8.975235 4.141371 36 1 0 -2.733408 7.070015 8.959110 37 1 0 -1.019859 6.780910 10.485373 38 1 0 0.631546 5.744476 11.980847 39 1 0 3.191789 4.951574 8.610896 40 1 0 1.515283 5.972401 7.106728 41 1 0 1.959301 8.679494 2.416374 42 1 0 0.452550 10.813418 -0.988217 43 1 0 -1.576567 11.472916 0.358254 44 1 0 -0.940305 11.089426 4.830624 45 1 0 -0.256490 10.114574 6.143208 46 1 0 -0.483932 6.497378 3.634076 47 1 0 -2.259259 6.513446 3.636412 48 1 0 -1.368454 7.423873 2.405821 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.922311 0.000000 3 F 8.717427 5.423034 0.000000 4 O 4.641383 4.246343 4.794274 0.000000 5 N 5.444035 3.892379 5.611242 2.848130 0.000000 6 N 5.927723 5.193825 6.211651 3.089304 1.350393 7 N 7.630560 5.341980 5.674077 4.503485 2.192111 8 N 2.556170 5.270352 7.410442 2.765481 4.379391 9 N 9.349874 12.701484 13.154011 9.019397 10.173793 10 C 7.209815 5.856602 6.195763 4.069351 2.082660 11 C 6.598141 4.033528 5.268348 3.814061 1.346097 12 C 4.088453 3.016568 5.831956 2.422651 1.445700 13 C 4.036674 2.886882 4.882178 1.403391 2.499969 14 C 2.848277 3.008266 5.879264 2.439416 3.847987 15 C 3.715975 3.810018 5.598586 2.961013 5.058047 16 C 1.737810 4.232023 7.163095 2.934550 4.264953 17 C 1.714948 6.342576 9.528588 4.981530 5.922419 18 C 2.543481 6.357046 8.779957 4.077639 5.341397 19 C 8.189727 11.584494 12.253442 7.984470 9.173453 20 C 3.983259 7.641687 9.478471 4.755268 6.053143 21 C 4.700009 8.732647 10.835075 6.077798 7.046591 22 C 6.074501 9.958747 11.631957 6.965165 7.957461 23 C 6.765348 10.226372 11.213899 6.770571 8.005412 24 C 6.297212 9.317501 9.909044 5.613785 7.145450 25 C 4.981832 7.997565 8.971083 4.475623 6.121643 26 C 5.266554 2.375434 3.626658 2.358708 3.021610 27 C 6.424699 3.624940 2.348326 2.648797 3.667113 28 C 7.594729 4.078909 1.344125 4.034506 4.686436 29 C 7.841754 3.617567 2.352329 4.948075 5.160814 30 C 6.928441 2.343892 3.609727 4.798661 4.721753 31 C 5.608108 1.354903 4.068389 3.687030 3.689119 32 H 7.994297 6.931704 6.843304 4.793949 3.124786 33 H 6.784963 3.429435 5.072187 4.303355 2.136391 34 H 4.107357 4.782620 5.739359 0.977393 3.235254 35 H 2.844261 2.291432 6.230102 3.356929 4.116599 36 H 2.449199 7.253081 10.608338 6.045404 6.846042 37 H 4.424268 8.742984 11.364889 6.579668 7.295982 38 H 6.771311 10.820898 12.680491 7.986269 8.805341 39 H 7.122523 9.757383 9.747619 5.801833 7.473974 40 H 4.925768 7.377862 7.961507 3.627795 5.625359 41 H 6.561854 4.514052 2.590116 2.249197 3.779842 42 H 8.875266 4.505112 2.596590 5.992301 6.130327 43 H 7.369727 2.555279 4.509679 5.768242 5.451842 44 H 4.154747 2.315659 6.152689 3.361341 2.072819 45 H 3.493944 3.843437 6.773107 2.724634 2.043143 46 H 4.209972 4.652464 5.472922 2.626608 5.185003 47 H 3.464764 4.390637 6.573840 3.943764 5.962005 48 H 4.611181 3.469975 4.882251 3.361991 5.264101 6 7 8 9 10 6 N 0.000000 7 N 2.262876 0.000000 8 N 4.441570 6.435648 0.000000 9 N 9.183841 11.271769 7.633104 0.000000 10 C 1.321727 1.358182 5.736815 9.957019 0.000000 11 C 2.203814 1.321808 5.670644 11.346430 2.086681 12 C 2.433194 3.602927 3.376502 10.051511 3.472306 13 C 3.300470 4.419444 2.972269 10.015774 4.295617 14 C 4.609962 5.902241 2.478147 10.052635 5.731076 15 C 5.742540 6.941946 3.172658 10.365060 6.789776 16 C 4.708981 6.432062 1.304747 8.894476 5.982424 17 C 6.024101 8.037147 2.306654 7.760794 7.340255 18 C 5.238471 7.367700 1.378609 6.862938 6.544663 19 C 8.249258 10.395406 6.487260 1.163064 9.107406 20 C 5.628111 7.868424 2.462858 5.393500 6.850908 21 C 6.538063 8.792325 3.732576 4.832375 7.715864 22 C 7.264168 9.515900 4.877802 3.510129 8.333821 23 C 7.193532 9.404973 5.090139 2.592299 8.170798 24 C 6.373697 8.543757 4.252005 3.511434 7.354007 25 C 5.539877 7.737801 2.871012 4.834140 6.654058 26 C 4.033760 4.385128 4.429253 11.351386 4.667874 27 C 4.410500 4.499249 5.185514 11.517950 4.796491 28 C 5.498622 5.081120 6.535058 12.831773 5.648377 29 C 6.191080 5.538901 7.210540 13.923301 6.322356 30 C 5.929514 5.442144 6.691983 13.795937 6.224789 31 C 4.919703 4.885082 5.366958 12.576426 5.447211 32 H 2.100819 2.150900 6.355506 9.658648 1.081856 33 H 3.232641 2.148794 6.166627 12.291525 3.146614 34 H 3.247194 5.033964 1.916718 8.167364 4.388971 35 H 5.086243 6.135696 3.322264 10.948821 6.145618 36 H 6.893218 8.925609 3.350540 7.716920 8.192990 37 H 6.903120 9.111513 4.073288 5.635857 8.104780 38 H 8.093203 10.325060 5.836142 3.492078 9.130556 39 H 6.636625 8.693762 4.891985 3.494869 7.497329 40 H 5.132434 7.224696 2.524705 5.648324 6.224299 41 H 4.199323 4.564550 4.928018 10.709430 4.598694 42 H 7.139658 6.266660 8.283675 14.924777 7.149325 43 H 6.725915 6.112021 7.453353 14.709296 6.993322 44 H 3.260678 3.958121 4.089052 10.982961 4.117752 45 H 2.519285 4.186328 2.765971 9.227452 3.748316 46 H 5.644309 6.975024 2.990957 9.638843 6.676210 47 H 6.640194 7.930151 3.470092 10.544175 7.749319 48 H 6.089318 6.953957 4.179883 11.327730 6.994901 11 12 13 14 15 11 C 0.000000 12 C 2.524565 0.000000 13 C 3.388762 1.554224 0.000000 14 C 4.798774 2.544560 1.566221 0.000000 15 C 5.898190 3.919107 2.563772 1.534438 0.000000 16 C 5.452666 2.969490 2.522875 1.504267 2.481318 17 C 7.212945 4.789307 4.818573 3.915603 4.673138 18 C 6.675770 4.387635 4.271684 3.671105 4.347228 19 C 10.383865 8.973921 8.931723 8.921170 9.263589 20 C 7.392170 5.369034 5.284860 4.934025 5.478675 21 C 8.379520 6.411755 6.530173 6.146774 6.769548 22 C 9.260324 7.492323 7.597170 7.345129 7.885389 23 C 9.265060 7.684516 7.632053 7.544232 7.934382 24 C 8.381274 6.840521 6.600788 6.599560 6.872634 25 C 7.403687 5.641567 5.345190 5.237460 5.562331 26 C 3.317128 2.518119 1.524994 2.537912 2.998430 27 C 3.741877 3.586785 2.534301 3.622929 3.665009 28 C 4.408537 4.728597 3.809564 4.770507 4.656853 29 C 4.714795 5.088784 4.354173 5.125964 5.095358 30 C 4.378859 4.399515 3.851639 4.424461 4.636264 31 C 3.683395 3.113876 2.564738 3.127737 3.616363 32 H 3.131471 4.458967 5.220924 6.634594 7.640520 33 H 1.081069 2.860235 3.594270 4.874960 5.921368 34 H 4.394277 2.661274 1.923745 2.476278 3.072550 35 H 4.912051 2.737923 2.169051 1.093480 2.154571 36 H 8.130980 5.747377 5.877875 4.951785 5.672245 37 H 8.619826 6.563993 6.821786 6.313130 7.047504 38 H 10.096206 8.353201 8.558813 8.276125 8.864129 39 H 8.632697 7.297990 6.942246 7.075431 7.214485 40 H 6.856681 5.154862 4.629042 4.613512 4.790585 41 H 4.029722 3.826516 2.725395 3.862850 3.818089 42 H 5.547658 6.136990 5.438046 6.176698 6.058998 43 H 5.024641 5.080454 4.701004 5.099556 5.348803 44 H 2.722206 1.091211 2.189402 2.814671 4.226144 45 H 3.300998 1.091336 2.177555 2.731171 4.177299 46 H 6.082131 4.225620 2.786888 2.169895 1.092406 47 H 6.849155 4.711693 3.515118 2.171810 1.093040 48 H 5.881387 4.241644 2.830941 2.174930 1.092708 16 17 18 19 20 16 C 0.000000 17 C 2.433320 0.000000 18 C 2.229695 1.371871 0.000000 19 C 7.740755 6.611451 5.699880 0.000000 20 C 3.597256 2.535839 1.469537 4.230437 0.000000 21 C 4.722833 3.029001 2.502969 3.717952 1.403073 22 C 5.979350 4.406669 3.774514 2.452440 2.424829 23 C 6.327856 5.207201 4.270654 1.429236 2.801202 24 C 5.545033 4.944350 3.764555 2.452855 2.425106 25 C 4.161398 3.763890 2.486768 3.718975 1.402459 26 C 3.865337 6.248182 5.757880 10.295886 6.765829 27 C 4.872882 7.237981 6.553767 10.527724 7.370427 28 C 6.127709 8.531069 7.906743 11.862531 8.750320 29 C 6.579261 8.992340 8.555219 12.914393 9.549921 30 C 5.874879 8.222857 7.968385 12.735881 9.099139 31 C 4.533499 6.861071 6.616160 11.495569 7.771084 32 H 6.766654 7.938124 7.054426 8.902588 7.150104 33 H 5.732908 7.627691 7.224649 11.299218 8.088715 34 H 2.431061 4.181526 3.166409 7.104312 3.778836 35 H 2.119283 4.263773 4.332874 9.803784 5.702935 36 H 3.492116 1.080562 2.215685 6.607517 2.940390 37 H 4.829223 2.742001 2.729826 4.583341 2.163138 38 H 6.866916 5.070016 4.648529 2.674751 3.408171 39 H 6.187047 5.883379 4.634019 2.675892 3.408471 40 H 3.783199 4.034601 2.687247 4.593216 2.152228 41 H 4.889327 7.133892 6.273797 9.762185 6.903706 42 H 7.643480 10.059037 9.631592 13.931790 10.620130 43 H 6.520708 8.784630 8.671309 13.631087 9.876853 44 H 3.383726 5.143332 5.012083 9.889181 6.133637 45 H 2.554148 3.924901 3.538969 8.136062 4.485790 46 H 2.767144 4.797974 4.189084 8.574522 5.085195 47 H 2.690778 4.482557 4.395140 9.433948 5.581218 48 H 3.436310 5.707168 5.403770 10.242332 6.526817 21 22 23 24 25 21 C 0.000000 22 C 1.385203 0.000000 23 C 2.411816 1.402741 0.000000 24 C 2.790073 2.427806 1.401745 0.000000 25 C 2.415414 2.790016 2.411793 1.386223 0.000000 26 C 8.038723 9.080460 9.035663 7.927217 6.716361 27 C 8.702550 9.610736 9.366150 8.144265 7.059309 28 C 10.085845 10.994181 10.725083 9.481169 8.420621 29 C 10.849316 11.857328 11.714447 10.524961 9.383020 30 C 10.333169 11.441177 11.461185 10.366233 9.135287 31 C 8.979339 10.111188 10.192693 9.150211 7.887603 32 H 7.922842 8.373497 8.107629 7.346538 6.837427 33 H 9.103575 10.068857 10.130466 9.229301 8.171931 34 H 5.108978 6.003747 5.850934 4.734170 3.541309 35 H 6.804339 8.074435 8.403727 7.546527 6.171361 36 H 2.932341 4.252798 5.275536 5.288171 4.291235 37 H 1.085076 2.133078 3.389864 3.874911 3.403885 38 H 2.147336 1.084662 2.159171 3.410175 3.874649 39 H 3.874843 3.410468 2.158384 1.084778 2.148391 40 H 3.397309 3.874183 3.395171 2.143039 1.084191 41 H 8.253297 9.046866 8.671145 7.397515 6.413857 42 H 11.926520 12.923493 12.751658 11.541529 10.421489 43 H 11.064685 12.224893 12.327786 11.278513 10.014878 44 H 7.098114 8.256965 8.570618 7.793856 6.557315 45 H 5.426015 6.527688 6.827921 6.109282 4.918548 46 H 6.442096 7.429288 7.308240 6.150793 4.920445 47 H 6.779014 7.935140 8.090055 7.124725 5.812755 48 H 7.832578 8.935470 8.935626 7.822574 6.540393 26 27 28 29 30 26 C 0.000000 27 C 1.395911 0.000000 28 C 2.410304 1.386701 0.000000 29 C 2.829280 2.430473 1.386428 0.000000 30 C 2.445868 2.787276 2.383030 1.391386 0.000000 31 C 1.396728 2.380961 2.724299 2.396730 1.385629 32 H 5.638284 5.629421 6.454809 7.218823 7.226491 33 H 3.163239 3.683946 4.097668 4.094857 3.621590 34 H 3.196218 3.611383 4.996521 5.879397 5.636228 35 H 2.765113 4.043005 5.001112 5.058358 4.105298 36 H 7.302317 8.314191 9.602143 10.032832 9.218693 37 H 8.341816 9.146928 10.517397 11.167294 10.526697 38 H 10.058683 10.634552 12.020293 12.854108 12.391854 39 H 8.150243 8.182474 9.464974 10.601085 10.584233 40 H 5.897455 6.123882 7.462337 8.473557 8.317764 41 H 2.147496 1.082750 2.148322 3.405875 3.869937 42 H 3.913246 3.406977 2.148860 1.084163 2.164793 43 H 3.413056 3.871190 3.380956 2.164689 1.084449 44 H 2.742015 3.991976 4.931937 4.989360 4.054723 45 H 3.462761 4.491334 5.717433 6.141308 5.436166 46 H 3.324125 3.653947 4.733630 5.438515 5.221744 47 H 4.007963 4.727078 5.638553 5.958999 5.404780 48 H 2.666615 3.192121 3.927455 4.234301 3.845797 31 32 33 34 35 31 C 0.000000 32 H 6.485877 0.000000 33 H 3.118422 4.162490 0.000000 34 H 4.435592 5.020107 4.971535 0.000000 35 H 2.833864 7.123857 4.783822 3.479599 0.000000 36 H 7.858933 8.741197 8.550648 5.223979 5.207010 37 H 9.149373 8.377551 9.278961 5.637172 6.817714 38 H 11.045748 9.127362 10.908448 7.027150 8.943019 39 H 9.445592 7.402143 9.505382 5.022502 8.084620 40 H 7.129627 6.475825 7.585927 2.757305 5.630152 41 H 3.369531 5.288571 4.240780 3.171405 4.523044 42 H 3.390734 8.002089 4.862019 6.933425 6.065335 43 H 2.136356 8.015602 4.126202 6.557514 4.577490 44 H 2.809100 5.155182 2.682101 3.643056 2.561364 45 H 4.107631 4.597734 3.789301 2.556655 3.021120 46 H 4.247831 7.419806 6.259207 2.651606 3.062893 47 H 4.427762 8.597275 6.840039 3.881778 2.513499 48 H 3.064319 7.889435 5.745003 3.746693 2.475770 36 37 38 39 40 36 H 0.000000 37 H 2.312858 0.000000 38 H 4.712840 2.457188 0.000000 39 H 6.302143 4.959648 4.305822 0.000000 40 H 4.763135 4.300683 4.958827 2.472909 0.000000 41 H 8.210928 8.808449 10.092393 7.334065 5.433685 42 H 11.095616 12.250403 13.925617 11.576165 9.491732 43 H 9.731317 11.175123 13.144407 11.548645 9.238891 44 H 6.034507 7.109559 9.064485 8.308904 6.115105 45 H 4.830503 5.527246 7.346045 6.681068 4.607076 46 H 5.808963 6.878073 8.454569 6.377238 4.041259 47 H 5.372681 6.965337 8.864403 7.543133 5.155870 48 H 6.703276 8.112588 9.924791 8.087708 5.702740 41 42 43 44 45 41 H 0.000000 42 H 4.291290 0.000000 43 H 4.953930 2.522942 0.000000 44 H 4.477063 5.989585 4.533650 0.000000 45 H 4.567109 7.200580 6.087150 1.772235 0.000000 46 H 3.494827 6.393026 6.056471 4.767275 4.408127 47 H 4.896581 6.872471 5.984039 4.909722 4.823197 48 H 3.556775 5.130747 4.542091 4.415796 4.737552 46 47 48 46 H 0.000000 47 H 1.775401 0.000000 48 H 1.774650 1.771091 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2295883 0.0722157 0.0655256 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2351423248 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-53453.chk" B after Tr= -0.000016 -0.000008 0.000012 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40649283. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2229. Iteration 1 A*A^-1 deviation from orthogonality is 1.92D-15 for 3523 3354. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 2303. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 3642 725. Error on total polarization charges = 0.00935 SCF Done: E(RAPF) = -1794.20712089 A.U. after 4 cycles NFock= 4 Conv=0.32D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000005 0.000000263 -0.000000119 2 9 0.000000347 0.000000755 0.000000499 3 9 0.000000044 0.000000688 0.000000026 4 8 -0.000000002 -0.000000012 -0.000000007 5 7 0.000000198 0.000000068 0.000000365 6 7 0.000000509 -0.000000380 0.000000325 7 7 0.000000553 -0.000000206 0.000000760 8 7 -0.000000347 0.000000126 -0.000000414 9 7 -0.000000519 -0.000001614 -0.000000931 10 6 0.000000527 -0.000000317 0.000000546 11 6 0.000000614 -0.000000000 0.000000665 12 6 0.000000110 -0.000000041 0.000000384 13 6 -0.000000031 0.000000446 -0.000000044 14 6 -0.000000071 0.000000537 0.000000083 15 6 -0.000000182 0.000000567 -0.000000206 16 6 0.000000134 0.000000117 -0.000000167 17 6 -0.000000259 -0.000000088 -0.000000066 18 6 -0.000000159 -0.000000309 -0.000000190 19 6 -0.000000312 -0.000001457 -0.000000682 20 6 -0.000000178 -0.000000592 -0.000000235 21 6 -0.000000157 -0.000000762 -0.000000280 22 6 -0.000000111 -0.000001096 -0.000000550 23 6 -0.000000477 -0.000001048 -0.000000684 24 6 -0.000000369 -0.000000927 -0.000000549 25 6 -0.000000169 -0.000000718 -0.000000484 26 6 0.000000045 0.000000549 0.000000172 27 6 -0.000000095 0.000000568 0.000000182 28 6 0.000000058 0.000000634 0.000000389 29 6 0.000000137 0.000001013 0.000000235 30 6 0.000000177 0.000001017 0.000000429 31 6 0.000000256 0.000000657 0.000000647 32 1 0.000000459 -0.000000612 0.000000494 33 1 0.000000515 0.000000265 0.000000703 34 1 -0.000000039 -0.000000074 -0.000000077 35 1 0.000000015 0.000000570 0.000000127 36 1 -0.000000078 -0.000000213 -0.000000115 37 1 -0.000000139 -0.000000661 -0.000000281 38 1 -0.000000207 -0.000001198 -0.000000526 39 1 -0.000000450 -0.000000983 -0.000000706 40 1 -0.000000350 -0.000000455 -0.000000542 41 1 -0.000000057 0.000000341 -0.000000073 42 1 0.000000157 0.000001145 0.000000372 43 1 0.000000257 0.000001198 0.000000571 44 1 0.000000357 0.000000332 0.000000411 45 1 0.000000244 -0.000000044 0.000000309 46 1 -0.000000384 0.000000450 -0.000000363 47 1 -0.000000345 0.000000703 -0.000000283 48 1 -0.000000232 0.000000796 -0.000000122 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001614 RMS 0.000000502 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000304 RMS 0.000000064 Search for a local minimum. Step number 196 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 196 DE= -2.68D-11 DEPred=-1.25D-11 R= 2.15D+00 Trust test= 2.15D+00 RLast= 7.21D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 -1 0 0 -1 -1 -1 0 0 -1 0 -1 -1 -1 0 ITU= -1 0 0 0 -1 -1 0 -1 -1 0 0 -1 0 0 -1 -1 -1 -1 0 0 ITU= -1 0 -1 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 ITU= 0 -1 -1 0 -1 -1 0 -1 -1 -1 -1 0 -1 0 0 -1 0 -1 -1 -1 ITU= 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 Eigenvalues --- 0.00222 0.00286 0.00302 0.00402 0.00504 Eigenvalues --- 0.00813 0.00948 0.01268 0.01473 0.01637 Eigenvalues --- 0.01795 0.01929 0.02049 0.02068 0.02079 Eigenvalues --- 0.02129 0.02143 0.02154 0.02175 0.02186 Eigenvalues --- 0.02195 0.02202 0.02213 0.02229 0.02234 Eigenvalues --- 0.02255 0.02268 0.02290 0.02305 0.02413 Eigenvalues --- 0.02476 0.02502 0.03123 0.04586 0.04694 Eigenvalues --- 0.04884 0.05088 0.05497 0.05563 0.05582 Eigenvalues --- 0.05801 0.06104 0.06284 0.06627 0.07318 Eigenvalues --- 0.07400 0.08459 0.08638 0.09900 0.12600 Eigenvalues --- 0.15078 0.15507 0.15784 0.15944 0.15959 Eigenvalues --- 0.15994 0.16001 0.16002 0.16011 0.16021 Eigenvalues --- 0.16026 0.16121 0.16191 0.16967 0.18637 Eigenvalues --- 0.19119 0.19349 0.20690 0.21998 0.22062 Eigenvalues --- 0.22355 0.22818 0.23015 0.23409 0.23760 Eigenvalues --- 0.23982 0.24477 0.24678 0.24852 0.24981 Eigenvalues --- 0.25087 0.25173 0.25808 0.26404 0.26583 Eigenvalues --- 0.27226 0.28521 0.29405 0.30088 0.31096 Eigenvalues --- 0.32188 0.33623 0.34445 0.34502 0.34532 Eigenvalues --- 0.34671 0.34741 0.34816 0.34997 0.35354 Eigenvalues --- 0.35415 0.35439 0.35466 0.35496 0.35577 Eigenvalues --- 0.35686 0.35982 0.36126 0.36543 0.37110 Eigenvalues --- 0.39627 0.40892 0.41299 0.42137 0.42340 Eigenvalues --- 0.42872 0.44216 0.45320 0.45568 0.46570 Eigenvalues --- 0.46785 0.46879 0.47225 0.47366 0.47549 Eigenvalues --- 0.47935 0.48504 0.49181 0.51298 0.51475 Eigenvalues --- 0.52637 0.53756 0.54057 0.56218 0.59269 Eigenvalues --- 0.65091 0.67583 1.26679 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 196 195 194 193 192 191 190 189 188 187 RFO step: Lambda=-4.98363675D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.21648120D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002449 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28399 -0.00000 0.00000 0.00000 0.00000 3.28399 R2 3.24078 0.00000 0.00000 0.00000 0.00000 3.24078 R3 2.56039 -0.00000 0.00000 -0.00000 -0.00000 2.56039 R4 2.54003 0.00000 0.00000 0.00000 0.00000 2.54003 R5 2.65202 0.00000 0.00000 0.00000 0.00000 2.65202 R6 1.84701 0.00000 0.00000 0.00000 0.00000 1.84701 R7 2.55187 0.00000 0.00000 0.00000 0.00000 2.55187 R8 2.54375 -0.00000 0.00000 -0.00000 -0.00000 2.54375 R9 2.73198 0.00000 0.00000 0.00000 0.00000 2.73198 R10 2.49770 0.00000 0.00000 -0.00000 -0.00000 2.49770 R11 2.56659 -0.00000 0.00000 -0.00000 -0.00000 2.56659 R12 2.49785 0.00000 0.00000 0.00000 0.00000 2.49785 R13 2.46561 -0.00000 0.00000 -0.00000 -0.00000 2.46561 R14 2.60519 0.00000 0.00000 0.00000 0.00000 2.60519 R15 2.19787 -0.00000 0.00000 -0.00000 -0.00000 2.19787 R16 2.04441 -0.00000 0.00000 -0.00000 -0.00000 2.04441 R17 2.04293 0.00000 0.00000 0.00000 0.00000 2.04293 R18 2.93706 -0.00000 0.00000 -0.00000 -0.00000 2.93706 R19 2.06209 0.00000 0.00000 0.00000 0.00000 2.06209 R20 2.06233 0.00000 0.00000 0.00000 0.00000 2.06233 R21 2.95973 -0.00000 0.00000 0.00000 0.00000 2.95973 R22 2.88182 -0.00000 0.00000 -0.00000 -0.00000 2.88182 R23 2.89967 -0.00000 0.00000 -0.00000 -0.00000 2.89967 R24 2.84265 -0.00000 0.00000 -0.00000 -0.00000 2.84265 R25 2.06638 -0.00000 0.00000 -0.00000 -0.00000 2.06638 R26 2.06435 -0.00000 0.00000 -0.00000 -0.00000 2.06435 R27 2.06555 0.00000 0.00000 0.00000 0.00000 2.06555 R28 2.06492 -0.00000 0.00000 -0.00000 -0.00000 2.06492 R29 2.59246 0.00000 0.00000 0.00000 0.00000 2.59246 R30 2.04197 0.00000 0.00000 0.00000 0.00000 2.04197 R31 2.77702 0.00000 0.00000 0.00000 0.00000 2.77702 R32 2.70086 0.00000 0.00000 0.00000 0.00000 2.70086 R33 2.65142 0.00000 0.00000 -0.00000 -0.00000 2.65142 R34 2.65026 0.00000 0.00000 0.00000 0.00000 2.65026 R35 2.61765 -0.00000 0.00000 0.00000 0.00000 2.61765 R36 2.05050 0.00000 0.00000 0.00000 0.00000 2.05050 R37 2.65080 -0.00000 0.00000 -0.00000 -0.00000 2.65080 R38 2.04971 -0.00000 0.00000 -0.00000 -0.00000 2.04971 R39 2.64891 -0.00000 0.00000 -0.00000 -0.00000 2.64891 R40 2.61958 -0.00000 0.00000 -0.00000 -0.00000 2.61958 R41 2.04993 -0.00000 0.00000 -0.00000 -0.00000 2.04993 R42 2.04882 0.00000 0.00000 0.00000 0.00000 2.04882 R43 2.63789 -0.00000 0.00000 -0.00000 -0.00000 2.63789 R44 2.63943 -0.00000 0.00000 -0.00000 -0.00000 2.63943 R45 2.62049 -0.00000 0.00000 -0.00000 -0.00000 2.62049 R46 2.04610 -0.00000 0.00000 -0.00000 -0.00000 2.04610 R47 2.61997 0.00000 0.00000 0.00000 0.00000 2.61997 R48 2.62934 0.00000 0.00000 0.00000 0.00000 2.62934 R49 2.04877 0.00000 0.00000 0.00000 0.00000 2.04877 R50 2.61846 0.00000 0.00000 0.00000 0.00000 2.61846 R51 2.04931 0.00000 0.00000 0.00000 0.00000 2.04931 A1 1.56409 0.00000 0.00000 0.00000 0.00000 1.56409 A2 1.85758 0.00000 0.00000 0.00000 0.00000 1.85758 A3 1.91338 -0.00000 0.00000 -0.00000 -0.00000 1.91338 A4 2.11061 0.00000 0.00000 0.00000 0.00000 2.11061 A5 2.25878 0.00000 0.00000 0.00000 0.00000 2.25878 A6 1.78733 0.00000 0.00000 0.00000 0.00000 1.78734 A7 1.78476 0.00000 0.00000 -0.00000 -0.00000 1.78476 A8 1.96107 0.00000 0.00000 0.00000 0.00000 1.96107 A9 2.01072 -0.00000 0.00000 -0.00000 -0.00000 2.01072 A10 2.12132 0.00000 0.00000 0.00000 0.00000 2.12132 A11 2.15113 0.00000 0.00000 -0.00000 -0.00000 2.15113 A12 1.92858 0.00000 0.00000 0.00000 0.00000 1.92858 A13 2.14607 -0.00000 0.00000 -0.00000 -0.00000 2.14607 A14 2.20848 -0.00000 0.00000 -0.00000 -0.00000 2.20848 A15 1.96939 0.00000 0.00000 0.00000 0.00000 1.96939 A16 1.89858 -0.00000 0.00000 -0.00000 -0.00000 1.89858 A17 1.85784 -0.00000 0.00000 0.00000 0.00000 1.85784 A18 1.92835 -0.00000 0.00000 -0.00000 -0.00000 1.92835 A19 1.91199 -0.00000 0.00000 0.00000 0.00000 1.91199 A20 1.89515 0.00000 0.00000 0.00000 0.00000 1.89515 A21 1.91794 0.00000 0.00000 0.00000 0.00000 1.91794 A22 1.92584 0.00000 0.00000 -0.00000 -0.00000 1.92584 A23 1.87165 0.00000 0.00000 0.00000 0.00000 1.87165 A24 1.90699 -0.00000 0.00000 -0.00000 -0.00000 1.90699 A25 1.91502 -0.00000 0.00000 -0.00000 -0.00000 1.91502 A26 1.92623 0.00000 0.00000 -0.00000 -0.00000 1.92623 A27 1.94689 0.00000 0.00000 0.00000 0.00000 1.94689 A28 1.92833 -0.00000 0.00000 -0.00000 -0.00000 1.92833 A29 1.88421 -0.00000 0.00000 0.00000 0.00000 1.88421 A30 1.91082 0.00000 0.00000 0.00000 0.00000 1.91082 A31 1.90224 -0.00000 0.00000 -0.00000 -0.00000 1.90224 A32 1.89015 0.00000 0.00000 0.00000 0.00000 1.89015 A33 1.92431 0.00000 0.00000 0.00000 0.00000 1.92431 A34 1.92629 -0.00000 0.00000 -0.00000 -0.00000 1.92629 A35 1.93096 -0.00000 0.00000 -0.00000 -0.00000 1.93095 A36 1.89643 -0.00000 0.00000 0.00000 0.00000 1.89643 A37 1.89567 -0.00000 0.00000 0.00000 0.00000 1.89567 A38 1.88930 0.00000 0.00000 0.00000 0.00000 1.88930 A39 1.98177 -0.00000 0.00000 -0.00000 -0.00000 1.98177 A40 2.14274 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2.09597 A59 2.09304 0.00000 0.00000 0.00000 0.00000 2.09304 A60 2.09057 -0.00000 0.00000 -0.00000 -0.00000 2.09057 A61 2.09303 -0.00000 0.00000 -0.00000 -0.00000 2.09303 A62 2.09958 0.00000 0.00000 0.00000 0.00000 2.09958 A63 2.10886 -0.00000 0.00000 -0.00000 -0.00000 2.10886 A64 2.08274 -0.00000 0.00000 -0.00000 -0.00000 2.08274 A65 2.09156 0.00000 0.00000 0.00000 0.00000 2.09156 A66 2.09976 0.00000 0.00000 0.00000 0.00000 2.09976 A67 2.14152 -0.00000 0.00000 -0.00000 -0.00000 2.14152 A68 2.04182 0.00000 0.00000 0.00000 0.00000 2.04182 A69 2.09510 -0.00000 0.00000 -0.00000 -0.00000 2.09510 A70 2.08655 0.00000 0.00000 0.00000 0.00000 2.08655 A71 2.10154 -0.00000 0.00000 -0.00000 -0.00000 2.10154 A72 2.07013 0.00000 0.00000 0.00000 0.00000 2.07013 A73 2.07623 -0.00000 0.00000 -0.00000 -0.00000 2.07623 A74 2.13682 -0.00000 0.00000 0.00000 0.00000 2.13682 A75 2.06226 -0.00000 0.00000 -0.00000 -0.00000 2.06226 A76 2.10090 0.00000 0.00000 0.00000 0.00000 2.10090 A77 2.12003 0.00000 0.00000 0.00000 0.00000 2.12003 A78 2.08259 -0.00000 0.00000 -0.00000 -0.00000 2.08259 A79 2.11945 0.00000 0.00000 0.00000 0.00000 2.11945 A80 2.08114 0.00000 0.00000 -0.00000 -0.00000 2.08114 A81 2.08334 -0.00000 0.00000 -0.00000 -0.00000 2.08334 A82 2.05206 0.00000 0.00000 0.00000 0.00000 2.05206 A83 2.14778 0.00000 0.00000 0.00000 0.00000 2.14778 A84 3.14103 -0.00000 0.00000 0.00000 0.00000 3.14103 A85 3.14245 0.00000 0.00000 0.00000 0.00000 3.14245 D1 0.00082 0.00000 0.00000 0.00000 0.00000 0.00082 D2 3.11686 0.00000 0.00000 0.00000 0.00000 3.11686 D3 0.00676 -0.00000 0.00000 -0.00000 -0.00000 0.00676 D4 -3.11186 -0.00000 0.00000 0.00000 0.00000 -3.11186 D5 1.27052 -0.00000 0.00000 0.00000 0.00000 1.27052 D6 -0.83348 0.00000 0.00000 0.00000 0.00000 -0.83348 D7 -2.93207 -0.00000 0.00000 0.00000 0.00000 -2.93207 D8 0.00186 0.00000 0.00000 0.00000 0.00000 0.00187 D9 3.11518 0.00000 0.00000 0.00000 0.00000 3.11518 D10 -0.00285 -0.00000 0.00000 -0.00000 -0.00000 -0.00285 D11 -3.13384 -0.00000 0.00000 -0.00000 -0.00000 -3.13384 D12 -3.11304 -0.00000 0.00000 -0.00000 -0.00000 -3.11304 D13 0.03916 -0.00000 0.00000 -0.00000 -0.00000 0.03915 D14 -1.56341 -0.00000 0.00000 0.00000 0.00000 -1.56341 D15 2.57340 0.00000 0.00000 0.00000 0.00000 2.57340 D16 0.53431 0.00000 0.00000 0.00000 0.00000 0.53431 D17 1.54369 -0.00000 0.00000 0.00000 0.00000 1.54370 D18 -0.60268 0.00000 0.00000 0.00001 0.00001 -0.60267 D19 -2.64177 0.00000 0.00000 0.00001 0.00001 -2.64176 D20 -0.00034 -0.00000 0.00000 -0.00000 -0.00000 -0.00034 D21 3.13368 -0.00000 0.00000 -0.00000 -0.00000 3.13367 D22 -0.00129 0.00000 0.00000 0.00000 0.00000 -0.00129 D23 -3.13516 0.00000 0.00000 0.00000 0.00000 -3.13516 D24 0.00243 0.00000 0.00000 0.00000 0.00000 0.00243 D25 3.13295 -0.00000 0.00000 0.00000 0.00000 3.13295 D26 -0.00822 -0.00000 0.00000 0.00000 0.00000 -0.00822 D27 -3.12400 -0.00000 0.00000 -0.00000 -0.00000 -3.12400 D28 0.01375 -0.00000 0.00000 -0.00000 -0.00000 0.01375 D29 3.14111 -0.00000 0.00000 -0.00000 -0.00000 3.14111 D30 0.92107 0.00000 0.00000 -0.00000 -0.00000 0.92107 D31 3.03642 0.00000 0.00000 -0.00000 -0.00000 3.03642 D32 -1.13276 -0.00000 0.00000 -0.00000 -0.00000 -1.13276 D33 3.05077 -0.00000 0.00000 -0.00000 -0.00000 3.05077 D34 -1.11706 0.00000 0.00000 -0.00000 -0.00000 -1.11706 D35 0.99694 -0.00000 0.00000 -0.00000 -0.00000 0.99694 D36 -1.14529 -0.00000 0.00000 -0.00000 -0.00000 -1.14529 D37 0.97006 0.00000 0.00000 -0.00000 -0.00000 0.97006 D38 3.08406 -0.00000 0.00000 -0.00000 -0.00000 3.08406 D39 -1.05489 -0.00000 0.00000 0.00000 0.00000 -1.05488 D40 1.07487 0.00000 0.00000 0.00000 0.00000 1.07487 D41 3.13880 -0.00000 0.00000 0.00000 0.00000 3.13880 D42 3.11775 -0.00000 0.00000 0.00000 0.00000 3.11775 D43 -1.03568 -0.00000 0.00000 -0.00000 -0.00000 -1.03568 D44 1.02825 -0.00000 0.00000 0.00000 0.00000 1.02825 D45 1.01057 0.00000 0.00000 0.00000 0.00000 1.01057 D46 3.14033 0.00000 0.00000 0.00000 0.00000 3.14033 D47 -1.07893 0.00000 0.00000 0.00000 0.00000 -1.07893 D48 -0.01249 -0.00000 0.00000 -0.00000 -0.00000 -0.01249 D49 -3.14008 -0.00000 0.00000 -0.00000 -0.00000 -3.14008 D50 2.06998 0.00000 0.00000 0.00000 0.00000 2.06998 D51 -1.05761 0.00000 0.00000 0.00000 0.00000 -1.05761 D52 -2.11083 -0.00000 0.00000 -0.00000 -0.00000 -2.11083 D53 1.04477 -0.00000 0.00000 -0.00000 -0.00000 1.04477 D54 1.00718 -0.00000 0.00000 0.00000 0.00000 1.00718 D55 3.10242 0.00000 0.00000 0.00000 0.00000 3.10242 D56 -1.09013 -0.00000 0.00000 0.00000 0.00000 -1.09012 D57 -1.13264 0.00000 0.00000 0.00000 0.00000 -1.13264 D58 0.96260 0.00000 0.00000 0.00000 0.00000 0.96261 D59 3.05324 0.00000 0.00000 0.00000 0.00000 3.05324 D60 3.08599 -0.00000 0.00000 0.00000 0.00000 3.08600 D61 -1.10195 0.00000 0.00000 0.00000 0.00000 -1.10194 D62 0.98869 -0.00000 0.00000 0.00000 0.00000 0.98869 D63 2.36179 -0.00000 0.00000 -0.00001 -0.00001 2.36177 D64 -0.80795 -0.00000 0.00000 -0.00001 -0.00001 -0.80795 D65 -1.77057 -0.00000 0.00000 -0.00001 -0.00001 -1.77058 D66 1.34288 -0.00000 0.00000 -0.00001 -0.00001 1.34288 D67 0.30149 -0.00000 0.00000 -0.00001 -0.00001 0.30148 D68 -2.86824 -0.00000 0.00000 -0.00001 -0.00001 -2.86825 D69 -0.01286 0.00000 0.00000 0.00000 0.00000 -0.01286 D70 -3.13910 0.00000 0.00000 0.00000 0.00000 -3.13910 D71 3.10336 0.00000 0.00000 -0.00000 -0.00000 3.10336 D72 -0.02288 -0.00000 0.00000 -0.00000 -0.00000 -0.02288 D73 2.86914 -0.00000 0.00000 -0.00003 -0.00003 2.86911 D74 -0.27389 -0.00000 0.00000 -0.00003 -0.00003 -0.27393 D75 -0.28859 -0.00000 0.00000 -0.00003 -0.00003 -0.28862 D76 2.85156 -0.00000 0.00000 -0.00003 -0.00003 2.85152 D77 3.12972 -0.00000 0.00000 -0.00000 -0.00000 3.12972 D78 -0.03088 -0.00000 0.00000 -0.00000 -0.00000 -0.03088 D79 -0.01044 0.00000 0.00000 -0.00000 -0.00000 -0.01044 D80 3.11215 -0.00000 0.00000 -0.00000 -0.00000 3.11215 D81 -3.13287 0.00000 0.00000 0.00000 0.00000 -3.13286 D82 0.00039 0.00000 0.00000 0.00000 0.00000 0.00039 D83 0.00731 0.00000 0.00000 0.00000 0.00000 0.00732 D84 3.14057 -0.00000 0.00000 0.00000 0.00000 3.14057 D85 0.00632 -0.00000 0.00000 0.00000 0.00000 0.00632 D86 3.13841 -0.00000 0.00000 -0.00000 -0.00000 3.13841 D87 -3.11651 0.00000 0.00000 0.00000 0.00000 -3.11651 D88 0.01558 0.00000 0.00000 0.00000 0.00000 0.01558 D89 3.13927 0.00000 0.00000 0.00000 0.00000 3.13927 D90 0.00104 0.00000 0.00000 0.00000 0.00000 0.00104 D91 0.00714 0.00000 0.00000 0.00000 0.00000 0.00714 D92 -3.13109 0.00000 0.00000 0.00000 0.00000 -3.13109 D93 3.14085 0.00000 0.00000 -0.00000 -0.00000 3.14085 D94 0.00278 0.00000 0.00000 0.00000 0.00000 0.00279 D95 -0.00411 0.00000 0.00000 -0.00000 -0.00000 -0.00411 D96 3.14101 0.00000 0.00000 -0.00000 -0.00000 3.14101 D97 -0.00013 -0.00000 0.00000 -0.00000 -0.00000 -0.00013 D98 -3.13335 0.00000 0.00000 -0.00000 -0.00000 -3.13335 D99 3.13792 -0.00000 0.00000 -0.00000 -0.00000 3.13792 D100 0.00470 0.00000 0.00000 -0.00000 -0.00000 0.00470 D101 -3.12829 0.00000 0.00000 -0.00000 -0.00000 -3.12829 D102 0.01275 0.00000 0.00000 -0.00000 -0.00000 0.01275 D103 0.00008 -0.00000 0.00000 -0.00000 -0.00000 0.00008 D104 3.14111 -0.00000 0.00000 -0.00000 -0.00000 3.14111 D105 -0.01083 0.00000 0.00000 0.00000 0.00000 -0.01083 D106 3.12856 0.00000 0.00000 0.00000 0.00000 3.12856 D107 -3.13886 0.00000 0.00000 0.00000 0.00000 -3.13885 D108 0.00053 0.00000 0.00000 0.00000 0.00000 0.00054 D109 3.14109 -0.00000 0.00000 0.00000 0.00000 3.14109 D110 -0.00063 -0.00000 0.00000 0.00000 0.00000 -0.00063 D111 0.00006 -0.00000 0.00000 -0.00000 -0.00000 0.00006 D112 3.14153 0.00000 0.00000 -0.00000 -0.00000 3.14153 D113 -3.14116 0.00000 0.00000 0.00000 0.00000 -3.14116 D114 0.00016 0.00000 0.00000 0.00000 0.00000 0.00016 D115 0.00055 0.00000 0.00000 0.00000 0.00000 0.00055 D116 -3.14131 0.00000 0.00000 0.00000 0.00000 -3.14131 D117 0.00006 -0.00000 0.00000 -0.00000 -0.00000 0.00006 D118 -3.14080 -0.00000 0.00000 -0.00000 -0.00000 -3.14080 D119 -3.14126 0.00000 0.00000 -0.00000 -0.00000 -3.14126 D120 0.00106 0.00000 0.00000 -0.00000 -0.00000 0.00106 D121 3.13882 -0.00000 0.00000 -0.00000 -0.00000 3.13882 D122 -0.00061 -0.00000 0.00000 -0.00000 -0.00000 -0.00061 D123 -0.00349 -0.00000 0.00000 -0.00000 -0.00000 -0.00349 D124 3.14026 -0.00000 0.00000 -0.00000 -0.00000 3.14026 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000158 0.000006 NO RMS Displacement 0.000024 0.000004 NO Predicted change in Energy=-1.274564D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965002 7.977807 6.696177 2 9 0 -2.000555 10.814031 2.790447 3 9 0 2.384592 9.355879 -0.047433 4 8 0 1.084289 8.430110 4.473324 5 7 0 1.112231 11.209734 5.093615 6 7 0 2.117106 10.937280 5.953590 7 7 0 2.694594 12.634678 4.573027 8 7 0 -0.488042 7.380429 6.491698 9 7 0 3.764720 4.202458 11.976112 10 6 0 3.038849 11.816505 5.601006 11 6 0 1.474415 12.219250 4.280180 12 6 0 -0.110570 10.438701 5.111382 13 6 0 -0.053997 9.196426 4.179092 14 6 0 -1.351649 8.342115 4.377330 15 6 0 -1.365901 7.116376 3.454368 16 6 0 -1.473549 7.894170 5.808170 17 6 0 -2.183208 7.277923 8.052647 18 6 0 -0.863213 7.031637 7.771602 19 6 0 2.980865 4.684897 11.265097 20 6 0 0.124512 6.436284 8.682369 21 6 0 -0.109834 6.366579 10.063975 22 6 0 0.820468 5.791116 10.913781 23 6 0 2.016711 5.277017 10.391875 24 6 0 2.266420 5.348571 9.014408 25 6 0 1.326438 5.923419 8.173220 26 6 0 0.067775 9.647529 2.727444 27 6 0 1.184458 9.289985 1.969984 28 6 0 1.297012 9.716450 0.655298 29 6 0 0.330564 10.498859 0.042113 30 6 0 -0.788113 10.862853 0.785097 31 6 0 -0.898400 10.436317 2.098821 32 1 0 3.991808 11.872398 6.110080 33 1 0 0.826377 12.616676 3.511539 34 1 0 0.907648 7.989448 5.327673 35 1 0 -2.211410 8.975226 4.141365 36 1 0 -2.733401 7.070026 8.959113 37 1 0 -1.019819 6.780986 10.485381 38 1 0 0.631581 5.744541 11.980854 39 1 0 3.191751 4.951491 8.610884 40 1 0 1.515249 5.972329 7.106717 41 1 0 1.959310 8.679504 2.416375 42 1 0 0.452550 10.813418 -0.988217 43 1 0 -1.576572 11.472907 0.358252 44 1 0 -0.940312 11.089424 4.830615 45 1 0 -0.256501 10.114576 6.143206 46 1 0 -0.483919 6.497374 3.634078 47 1 0 -2.259246 6.513439 3.636407 48 1 0 -1.368438 7.423866 2.405819 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.922302 0.000000 3 F 8.717427 5.423033 0.000000 4 O 4.641380 4.246341 4.794276 0.000000 5 N 5.444023 3.892378 5.611244 2.848131 0.000000 6 N 5.927710 5.193823 6.211655 3.089304 1.350393 7 N 7.630547 5.341982 5.674088 4.503489 2.192111 8 N 2.556170 5.270349 7.410443 2.765482 4.379393 9 N 9.349873 12.701485 13.154016 9.019400 10.173808 10 C 7.209801 5.856602 6.195773 4.069354 2.082660 11 C 6.598129 4.033530 5.268354 3.814064 1.346097 12 C 4.088442 3.016563 5.831956 2.422652 1.445700 13 C 4.036670 2.886879 4.882178 1.403391 2.499969 14 C 2.848277 3.008263 5.879264 2.439416 3.847987 15 C 3.715982 3.810017 5.598587 2.961013 5.058048 16 C 1.737811 4.232018 7.163095 2.934549 4.264951 17 C 1.714949 6.342568 9.528589 4.981528 5.922408 18 C 2.543481 6.357040 8.779958 4.077637 5.341393 19 C 8.189726 11.584495 12.253447 7.984473 9.173466 20 C 3.983259 7.641683 9.478473 4.755268 6.053145 21 C 4.700011 8.732632 10.835066 6.077785 7.046564 22 C 6.074503 9.958735 11.631949 6.965155 7.957441 23 C 6.765347 10.226371 11.213903 6.770573 8.005421 24 C 6.297210 9.317511 9.909059 5.613801 7.145488 25 C 4.981830 7.997576 8.971099 4.475641 6.121680 26 C 5.266550 2.375434 3.626658 2.358708 3.021611 27 C 6.424697 3.624939 2.348326 2.648798 3.667114 28 C 7.594727 4.078909 1.344125 4.034507 4.686438 29 C 7.841750 3.617567 2.352329 4.948076 5.160816 30 C 6.928435 2.343892 3.609727 4.798661 4.721755 31 C 5.608102 1.354903 4.068389 3.687029 3.689119 32 H 7.994283 6.931704 6.843317 4.793953 3.124786 33 H 6.784953 3.429439 5.072191 4.303358 2.136391 34 H 4.107355 4.782618 5.739361 0.977393 3.235256 35 H 2.844260 2.291428 6.230101 3.356930 4.116600 36 H 2.449201 7.253073 10.608339 6.045402 6.846030 37 H 4.424272 8.742957 11.364870 6.579643 7.295929 38 H 6.771314 10.820880 12.680478 7.986253 8.805306 39 H 7.122521 9.757402 9.747645 5.801861 7.474034 40 H 4.925763 7.377882 7.961535 3.627833 5.625425 41 H 6.561855 4.514052 2.590116 2.249199 3.779844 42 H 8.875262 4.505112 2.596590 5.992302 6.130329 43 H 7.369719 2.555279 4.509679 5.768241 5.451842 44 H 4.154739 2.315652 6.152684 3.361341 2.072819 45 H 3.493929 3.843430 6.773109 2.724637 2.043144 46 H 4.209977 4.652464 5.472927 2.626609 5.185005 47 H 3.464774 4.390633 6.573841 3.943765 5.962004 48 H 4.611187 3.469975 4.882249 3.361989 5.264101 6 7 8 9 10 6 N 0.000000 7 N 2.262875 0.000000 8 N 4.441571 6.435652 0.000000 9 N 9.183857 11.271786 7.633104 0.000000 10 C 1.321727 1.358182 5.736817 9.957037 0.000000 11 C 2.203814 1.321808 5.670647 11.346445 2.086681 12 C 2.433195 3.602928 3.376505 10.051523 3.472307 13 C 3.300470 4.419447 2.972270 10.015779 4.295620 14 C 4.609961 5.902244 2.478146 10.052635 5.731077 15 C 5.742539 6.941950 3.172654 10.365052 6.789778 16 C 4.708978 6.432061 1.304746 8.894475 5.982421 17 C 6.024088 8.037135 2.306655 7.760792 7.340242 18 C 5.238466 7.367696 1.378609 6.862937 6.544657 19 C 8.249272 10.395421 6.487260 1.163064 9.107421 20 C 5.628111 7.868424 2.462858 5.393499 6.850908 21 C 6.538031 8.792292 3.732573 4.832375 7.715828 22 C 7.264143 9.515874 4.877800 3.510128 8.333793 23 C 7.193542 9.404983 5.090139 2.592299 8.170808 24 C 6.373741 8.543802 4.252008 3.511433 7.354056 25 C 5.539921 7.737845 2.871016 4.834140 6.654104 26 C 4.033761 4.385135 4.429253 11.351390 4.667879 27 C 4.410503 4.499258 5.185515 11.517954 4.796498 28 C 5.498625 5.081131 6.535058 12.831777 5.648385 29 C 6.191083 5.538912 7.210539 13.923305 6.322365 30 C 5.929516 5.442153 6.691982 13.795940 6.224795 31 C 4.919703 4.885088 5.366956 12.576428 5.447214 32 H 2.100819 2.150900 6.355508 9.658668 1.081856 33 H 3.232641 2.148794 6.166631 12.291539 3.146614 34 H 3.247195 5.033968 1.916719 8.167367 4.388974 35 H 5.086243 6.135699 3.322264 10.948822 6.145620 36 H 6.893203 8.925594 3.350540 7.716916 8.192973 37 H 6.903058 9.111449 4.073281 5.635858 8.104712 38 H 8.093160 10.325014 5.836139 3.492077 9.130507 39 H 6.636697 8.693838 4.891990 3.494868 7.497410 40 H 5.132512 7.224772 2.524712 5.648324 6.224381 41 H 4.199326 4.564558 4.928020 10.709436 4.598701 42 H 7.139662 6.266672 8.283675 14.924781 7.149335 43 H 6.725917 6.112029 7.453351 14.709299 6.993328 44 H 3.260679 3.958119 4.089057 10.982975 4.117751 45 H 2.519287 4.186327 2.765976 9.227467 3.748316 46 H 5.644310 6.975032 2.990952 9.638832 6.676216 47 H 6.640193 7.930155 3.470089 10.544167 7.749321 48 H 6.089316 6.953961 4.179879 11.327721 6.994904 11 12 13 14 15 11 C 0.000000 12 C 2.524565 0.000000 13 C 3.388765 1.554223 0.000000 14 C 4.798776 2.544559 1.566221 0.000000 15 C 5.898193 3.919106 2.563772 1.534438 0.000000 16 C 5.452666 2.969489 2.522874 1.504266 2.481318 17 C 7.212935 4.789299 4.818570 3.915603 4.673142 18 C 6.675767 4.387634 4.271682 3.671104 4.347228 19 C 10.383878 8.973931 8.931727 8.921169 9.263582 20 C 7.392171 5.369037 5.284861 4.934025 5.478673 21 C 8.379492 6.411736 6.530161 6.146770 6.769550 22 C 9.260303 7.492310 7.597161 7.345126 7.885390 23 C 9.265069 7.684525 7.632056 7.544232 7.934375 24 C 8.381313 6.840550 6.600803 6.599562 6.872622 25 C 7.403725 5.641597 5.345207 5.237463 5.562320 26 C 3.317133 2.518117 1.524993 2.537911 2.998430 27 C 3.741882 3.586785 2.534302 3.622929 3.665010 28 C 4.408543 4.728596 3.809564 4.770506 4.656853 29 C 4.714802 5.088782 4.354173 5.125963 5.095357 30 C 4.378865 4.399513 3.851637 4.424459 4.636263 31 C 3.683399 3.113873 2.564737 3.127734 3.616362 32 H 3.131471 4.458968 5.220927 6.634596 7.640523 33 H 1.081070 2.860235 3.594273 4.874963 5.921373 34 H 4.394280 2.661276 1.923746 2.476278 3.072548 35 H 4.912054 2.737923 2.169051 1.093480 2.154570 36 H 8.130967 5.747369 5.877872 4.951786 5.672251 37 H 8.619770 6.563953 6.821762 6.313123 7.047510 38 H 10.096168 8.353177 8.558797 8.276120 8.864132 39 H 8.632761 7.298035 6.942271 7.075436 7.214470 40 H 6.856749 5.154913 4.629074 4.613518 4.790566 41 H 4.029726 3.826517 2.725396 3.862852 3.818092 42 H 5.547665 6.136988 5.438046 6.176696 6.058997 43 H 5.024646 5.080451 4.701002 5.099553 5.348801 44 H 2.722204 1.091211 2.189401 2.814671 4.226144 45 H 3.300998 1.091336 2.177555 2.731169 4.177298 46 H 6.082136 4.225621 2.786890 2.169896 1.092406 47 H 6.849157 4.711692 3.515118 2.171809 1.093040 48 H 5.881390 4.241642 2.830940 2.174930 1.092708 16 17 18 19 20 16 C 0.000000 17 C 2.433321 0.000000 18 C 2.229695 1.371871 0.000000 19 C 7.740755 6.611450 5.699879 0.000000 20 C 3.597256 2.535839 1.469538 4.230436 0.000000 21 C 4.722831 3.029005 2.502969 3.717952 1.403073 22 C 5.979349 4.406671 3.774514 2.452439 2.424829 23 C 6.327855 5.207200 4.270653 1.429236 2.801201 24 C 5.545034 4.944347 3.764555 2.452855 2.425106 25 C 4.161400 3.763886 2.486768 3.718974 1.402459 26 C 3.865336 6.248179 5.757878 10.295889 6.765829 27 C 4.872881 7.237980 6.553767 10.527728 7.370428 28 C 6.127708 8.531068 7.906743 11.862535 8.750321 29 C 6.579259 8.992338 8.555217 12.914396 9.549922 30 C 5.874876 8.222852 7.968382 12.735884 9.099138 31 C 4.533495 6.861066 6.616157 11.495571 7.771082 32 H 6.766652 7.938110 7.054421 8.902605 7.150104 33 H 5.732908 7.627683 7.224647 11.299230 8.088717 34 H 2.431061 4.181524 3.166408 7.104314 3.778836 35 H 2.119283 4.263773 4.332874 9.803785 5.702936 36 H 3.492117 1.080562 2.215685 6.607513 2.940388 37 H 4.829218 2.742009 2.729825 4.583341 2.163138 38 H 6.866914 5.070020 4.648529 2.674750 3.408171 39 H 6.187050 5.883375 4.634019 2.675892 3.408471 40 H 3.783201 4.034594 2.687245 4.593216 2.152228 41 H 4.889329 7.133894 6.273799 9.762190 6.903709 42 H 7.643478 10.059035 9.631591 13.931793 10.620130 43 H 6.520704 8.784624 8.671305 13.631089 9.876851 44 H 3.383726 5.143328 5.012084 9.889194 6.133643 45 H 2.554145 3.924891 3.538967 8.136075 4.485795 46 H 2.767143 4.797977 4.189082 8.574512 5.085190 47 H 2.690779 4.482565 4.395142 9.433941 5.581217 48 H 3.436310 5.707172 5.403770 10.242324 6.526814 21 22 23 24 25 21 C 0.000000 22 C 1.385203 0.000000 23 C 2.411816 1.402741 0.000000 24 C 2.790074 2.427806 1.401745 0.000000 25 C 2.415414 2.790016 2.411793 1.386223 0.000000 26 C 8.038711 9.080450 9.035664 7.927231 6.716376 27 C 8.702540 9.610728 9.366153 8.144280 7.059324 28 C 10.085835 10.994172 10.725086 9.481184 8.420635 29 C 10.849305 11.857319 11.714449 10.524975 9.383034 30 C 10.333157 11.441167 11.461186 10.366245 9.135300 31 C 8.979326 10.111178 10.192693 9.150224 7.887615 32 H 7.922802 8.373466 8.107640 7.346591 6.837477 33 H 9.103550 10.068838 10.130475 9.229336 8.171966 34 H 5.108966 6.003737 5.850935 4.734185 3.541327 35 H 6.804335 8.074433 8.403728 7.546532 6.171366 36 H 2.932347 4.252801 5.275533 5.288163 4.291227 37 H 1.085076 2.133079 3.389864 3.874911 3.403885 38 H 2.147336 1.084662 2.159171 3.410175 3.874649 39 H 3.874844 3.410468 2.158383 1.084778 2.148391 40 H 3.397309 3.874184 3.395171 2.143039 1.084191 41 H 8.253288 9.046859 8.671149 7.397532 6.413875 42 H 11.926509 12.923485 12.751661 11.541542 10.421502 43 H 11.064672 12.224882 12.327787 11.278524 10.014889 44 H 7.098100 8.256956 8.570629 7.793885 6.557345 45 H 5.425996 6.527676 6.827933 6.109316 4.918582 46 H 6.442098 7.429287 7.308231 6.150777 4.920429 47 H 6.779024 7.935147 8.090049 7.124708 5.812738 48 H 7.832579 8.935469 8.935619 7.822563 6.540383 26 27 28 29 30 26 C 0.000000 27 C 1.395910 0.000000 28 C 2.410304 1.386701 0.000000 29 C 2.829280 2.430473 1.386428 0.000000 30 C 2.445868 2.787276 2.383030 1.391386 0.000000 31 C 1.396727 2.380961 2.724299 2.396730 1.385629 32 H 5.638289 5.629429 6.454819 7.218833 7.226498 33 H 3.163244 3.683951 4.097673 4.094863 3.621596 34 H 3.196219 3.611385 4.996522 5.879398 5.636228 35 H 2.765112 4.043005 5.001110 5.058355 4.105295 36 H 7.302315 8.314190 9.602142 10.032830 9.218689 37 H 8.341793 9.146907 10.517376 11.167272 10.526673 38 H 10.058667 10.634537 12.020278 12.854093 12.391837 39 H 8.150268 8.182500 9.464999 10.601109 10.584255 40 H 5.897483 6.123911 7.462364 8.473582 8.317787 41 H 2.147496 1.082750 2.148322 3.405875 3.869937 42 H 3.913246 3.406977 2.148860 1.084163 2.164793 43 H 3.413056 3.871190 3.380956 2.164690 1.084449 44 H 2.742011 3.991972 4.931932 4.989354 4.054716 45 H 3.462761 4.491335 5.717433 6.141307 5.436162 46 H 3.324128 3.653952 4.733635 5.438518 5.221746 47 H 4.007963 4.727078 5.638552 5.958997 5.404776 48 H 2.666614 3.192120 3.927453 4.234300 3.845796 31 32 33 34 35 31 C 0.000000 32 H 6.485882 0.000000 33 H 3.118428 4.162490 0.000000 34 H 4.435591 5.020110 4.971538 0.000000 35 H 2.833861 7.123859 4.783826 3.479600 0.000000 36 H 7.858928 8.741178 8.550638 5.223976 5.207011 37 H 9.149348 8.377478 9.278911 5.637150 6.817706 38 H 11.045731 9.127307 10.908414 7.027135 8.943015 39 H 9.445613 7.402233 9.505439 5.022527 8.084627 40 H 7.129650 6.475912 7.585987 2.757343 5.630159 41 H 3.369531 5.288580 4.240784 3.171408 4.523046 42 H 3.390734 8.002101 4.862026 6.933426 6.065332 43 H 2.136356 8.015608 4.126207 6.557514 4.577485 44 H 2.809093 5.155181 2.682098 3.643059 2.561365 45 H 4.107627 4.597735 3.789301 2.556659 3.021118 46 H 4.247833 7.419811 6.259213 2.651605 3.062893 47 H 4.427759 8.597277 6.840042 3.881779 2.513497 48 H 3.064318 7.889438 5.745007 3.746690 2.475770 36 37 38 39 40 36 H 0.000000 37 H 2.312876 0.000000 38 H 4.712847 2.457190 0.000000 39 H 6.302133 4.959649 4.305822 0.000000 40 H 4.763123 4.300683 4.958828 2.472910 0.000000 41 H 8.210930 8.808430 10.092380 7.334094 5.433718 42 H 11.095614 12.250381 13.925602 11.576189 9.491756 43 H 9.731312 11.175099 13.144390 11.548666 9.238912 44 H 6.034503 7.109524 9.064466 8.308947 6.115152 45 H 4.830492 5.527202 7.346022 6.681117 4.607132 46 H 5.808967 6.878079 8.454571 6.377217 4.041233 47 H 5.372691 6.965357 8.864416 7.543107 5.155838 48 H 6.703282 8.112592 9.924792 8.087694 5.702723 41 42 43 44 45 41 H 0.000000 42 H 4.291289 0.000000 43 H 4.953930 2.522943 0.000000 44 H 4.477061 5.989579 4.533643 0.000000 45 H 4.567112 7.200578 6.087145 1.772236 0.000000 46 H 3.494833 6.393030 6.056472 4.767276 4.408128 47 H 4.896584 6.872468 5.984035 4.909721 4.823196 48 H 3.556774 5.130745 4.542090 4.415795 4.737550 46 47 48 46 H 0.000000 47 H 1.775401 0.000000 48 H 1.774650 1.771091 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2295883 0.0722156 0.0655257 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2349538258 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-53453.chk" B after Tr= 0.000016 0.000008 -0.000012 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40649283. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 726. Iteration 1 A*A^-1 deviation from orthogonality is 2.74D-15 for 1362 733. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 726. Iteration 1 A^-1*A deviation from orthogonality is 3.55D-15 for 3118 1481. Error on total polarization charges = 0.00935 SCF Done: E(RAPF) = -1794.20712089 A.U. after 4 cycles NFock= 4 Conv=0.32D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000035 0.000000214 0.000000084 2 9 0.000000154 0.000000865 0.000000442 3 9 -0.000000090 0.000000704 0.000000155 4 8 -0.000000077 0.000000148 -0.000000062 5 7 0.000000521 -0.000000172 0.000000515 6 7 0.000000222 -0.000000322 0.000000475 7 7 0.000000539 -0.000000189 0.000000621 8 7 0.000000053 -0.000000207 -0.000000106 9 7 -0.000000387 -0.000001677 -0.000000816 10 6 0.000000430 -0.000000441 0.000000451 11 6 0.000000427 0.000000145 0.000000615 12 6 0.000000386 0.000000268 0.000000350 13 6 0.000000118 0.000000107 0.000000279 14 6 -0.000000044 0.000000353 -0.000000006 15 6 -0.000000320 0.000000633 -0.000000203 16 6 -0.000000269 0.000000271 0.000000012 17 6 -0.000000057 -0.000000107 -0.000000238 18 6 -0.000000179 -0.000000184 -0.000000214 19 6 -0.000000476 -0.000001372 -0.000000832 20 6 -0.000000219 -0.000000522 -0.000000461 21 6 -0.000000220 -0.000000761 -0.000000416 22 6 -0.000000341 -0.000001013 -0.000000470 23 6 -0.000000203 -0.000001188 -0.000000576 24 6 -0.000000338 -0.000000904 -0.000000644 25 6 -0.000000376 -0.000000561 -0.000000517 26 6 0.000000130 0.000000521 0.000000246 27 6 0.000000102 0.000000453 0.000000068 28 6 0.000000046 0.000000798 0.000000009 29 6 0.000000130 0.000000942 0.000000456 30 6 0.000000228 0.000000980 0.000000473 31 6 0.000000158 0.000000869 0.000000121 32 1 0.000000513 -0.000000662 0.000000513 33 1 0.000000540 0.000000282 0.000000731 34 1 -0.000000105 -0.000000039 -0.000000148 35 1 0.000000051 0.000000604 0.000000172 36 1 -0.000000136 -0.000000174 -0.000000237 37 1 -0.000000093 -0.000000739 -0.000000276 38 1 -0.000000235 -0.000001211 -0.000000490 39 1 -0.000000409 -0.000000964 -0.000000725 40 1 -0.000000298 -0.000000471 -0.000000456 41 1 -0.000000051 0.000000288 0.000000036 42 1 0.000000156 0.000001130 0.000000438 43 1 0.000000311 0.000001170 0.000000584 44 1 0.000000339 0.000000262 0.000000563 45 1 0.000000246 -0.000000025 0.000000289 46 1 -0.000000292 0.000000434 -0.000000326 47 1 -0.000000316 0.000000689 -0.000000303 48 1 -0.000000238 0.000000777 -0.000000178 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001677 RMS 0.000000500 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000301 RMS 0.000000052 Search for a local minimum. Step number 197 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 197 DE= -1.96D-11 DEPred=-1.27D-11 R= 1.53D+00 Trust test= 1.53D+00 RLast= 7.29D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 -1 -1 0 0 -1 -1 -1 0 0 -1 0 -1 -1 -1 ITU= 0 -1 0 0 0 -1 -1 0 -1 -1 0 0 -1 0 0 -1 -1 -1 -1 0 ITU= 0 -1 0 -1 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 ITU= -1 0 -1 -1 0 -1 -1 0 -1 -1 -1 -1 0 -1 0 0 -1 0 -1 -1 ITU= -1 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 0 Eigenvalues --- 0.00222 0.00286 0.00302 0.00402 0.00504 Eigenvalues --- 0.00813 0.00948 0.01268 0.01473 0.01637 Eigenvalues --- 0.01795 0.01929 0.02049 0.02068 0.02079 Eigenvalues --- 0.02129 0.02143 0.02154 0.02175 0.02186 Eigenvalues --- 0.02195 0.02202 0.02213 0.02229 0.02234 Eigenvalues --- 0.02255 0.02268 0.02290 0.02305 0.02413 Eigenvalues --- 0.02476 0.02502 0.03123 0.04586 0.04694 Eigenvalues --- 0.04884 0.05088 0.05497 0.05563 0.05582 Eigenvalues --- 0.05801 0.06104 0.06284 0.06627 0.07318 Eigenvalues --- 0.07400 0.08459 0.08638 0.09900 0.12600 Eigenvalues --- 0.15078 0.15507 0.15784 0.15944 0.15959 Eigenvalues --- 0.15994 0.16001 0.16002 0.16011 0.16021 Eigenvalues --- 0.16026 0.16121 0.16191 0.16967 0.18637 Eigenvalues --- 0.19119 0.19349 0.20690 0.21998 0.22062 Eigenvalues --- 0.22355 0.22818 0.23015 0.23409 0.23760 Eigenvalues --- 0.23982 0.24477 0.24678 0.24852 0.24981 Eigenvalues --- 0.25087 0.25173 0.25808 0.26404 0.26583 Eigenvalues --- 0.27226 0.28521 0.29405 0.30088 0.31096 Eigenvalues --- 0.32188 0.33623 0.34445 0.34502 0.34532 Eigenvalues --- 0.34671 0.34741 0.34816 0.34997 0.35354 Eigenvalues --- 0.35415 0.35439 0.35466 0.35496 0.35577 Eigenvalues --- 0.35686 0.35982 0.36126 0.36543 0.37110 Eigenvalues --- 0.39627 0.40892 0.41299 0.42137 0.42340 Eigenvalues --- 0.42872 0.44216 0.45320 0.45568 0.46570 Eigenvalues --- 0.46785 0.46879 0.47225 0.47366 0.47549 Eigenvalues --- 0.47935 0.48504 0.49181 0.51298 0.51475 Eigenvalues --- 0.52637 0.53756 0.54057 0.56218 0.59269 Eigenvalues --- 0.65091 0.67583 1.26679 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 197 196 195 194 193 192 191 190 189 188 RFO step: Lambda=-2.86789807D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.21648125D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001515 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28399 -0.00000 0.00000 -0.00000 -0.00000 3.28399 R2 3.24078 -0.00000 0.00000 -0.00000 -0.00000 3.24078 R3 2.56039 0.00000 0.00000 0.00000 0.00000 2.56040 R4 2.54003 -0.00000 0.00000 -0.00000 -0.00000 2.54003 R5 2.65202 -0.00000 0.00000 -0.00000 -0.00000 2.65202 R6 1.84701 -0.00000 0.00000 -0.00000 -0.00000 1.84701 R7 2.55187 -0.00000 0.00000 -0.00000 -0.00000 2.55187 R8 2.54375 0.00000 0.00000 0.00000 0.00000 2.54375 R9 2.73198 -0.00000 0.00000 -0.00000 -0.00000 2.73198 R10 2.49770 0.00000 0.00000 0.00000 0.00000 2.49770 R11 2.56659 0.00000 0.00000 0.00000 0.00000 2.56659 R12 2.49785 -0.00000 0.00000 -0.00000 -0.00000 2.49785 R13 2.46561 0.00000 0.00000 0.00000 0.00000 2.46561 R14 2.60519 -0.00000 0.00000 -0.00000 -0.00000 2.60519 R15 2.19787 0.00000 0.00000 0.00000 0.00000 2.19787 R16 2.04441 0.00000 0.00000 0.00000 0.00000 2.04441 R17 2.04293 -0.00000 0.00000 -0.00000 -0.00000 2.04293 R18 2.93706 0.00000 0.00000 0.00000 0.00000 2.93706 R19 2.06209 -0.00000 0.00000 -0.00000 -0.00000 2.06209 R20 2.06233 -0.00000 0.00000 -0.00000 -0.00000 2.06233 R21 2.95973 0.00000 0.00000 0.00000 0.00000 2.95973 R22 2.88182 0.00000 0.00000 0.00000 0.00000 2.88182 R23 2.89967 0.00000 0.00000 0.00000 0.00000 2.89967 R24 2.84265 0.00000 0.00000 0.00000 0.00000 2.84265 R25 2.06638 -0.00000 0.00000 -0.00000 -0.00000 2.06638 R26 2.06435 0.00000 0.00000 0.00000 0.00000 2.06435 R27 2.06555 -0.00000 0.00000 -0.00000 -0.00000 2.06555 R28 2.06492 0.00000 0.00000 0.00000 0.00000 2.06492 R29 2.59246 -0.00000 0.00000 0.00000 0.00000 2.59246 R30 2.04197 -0.00000 0.00000 -0.00000 -0.00000 2.04197 R31 2.77702 -0.00000 0.00000 -0.00000 -0.00000 2.77702 R32 2.70086 -0.00000 0.00000 -0.00000 -0.00000 2.70086 R33 2.65142 -0.00000 0.00000 0.00000 0.00000 2.65142 R34 2.65026 -0.00000 0.00000 -0.00000 -0.00000 2.65026 R35 2.61765 0.00000 0.00000 -0.00000 -0.00000 2.61765 R36 2.05050 -0.00000 0.00000 -0.00000 -0.00000 2.05050 R37 2.65080 0.00000 0.00000 0.00000 0.00000 2.65080 R38 2.04971 0.00000 0.00000 0.00000 0.00000 2.04971 R39 2.64891 0.00000 0.00000 0.00000 0.00000 2.64891 R40 2.61958 0.00000 0.00000 0.00000 0.00000 2.61958 R41 2.04993 0.00000 0.00000 0.00000 0.00000 2.04993 R42 2.04882 -0.00000 0.00000 -0.00000 -0.00000 2.04882 R43 2.63789 0.00000 0.00000 0.00000 0.00000 2.63789 R44 2.63943 0.00000 0.00000 0.00000 0.00000 2.63943 R45 2.62049 0.00000 0.00000 0.00000 0.00000 2.62049 R46 2.04610 0.00000 0.00000 0.00000 0.00000 2.04610 R47 2.61997 -0.00000 0.00000 -0.00000 -0.00000 2.61997 R48 2.62934 -0.00000 0.00000 -0.00000 -0.00000 2.62934 R49 2.04877 -0.00000 0.00000 -0.00000 -0.00000 2.04877 R50 2.61846 -0.00000 0.00000 -0.00000 -0.00000 2.61846 R51 2.04931 -0.00000 0.00000 -0.00000 -0.00000 2.04931 A1 1.56409 -0.00000 0.00000 -0.00000 -0.00000 1.56409 A2 1.85758 -0.00000 0.00000 -0.00000 -0.00000 1.85758 A3 1.91338 0.00000 0.00000 0.00000 0.00000 1.91338 A4 2.11061 -0.00000 0.00000 -0.00000 -0.00000 2.11061 A5 2.25878 -0.00000 0.00000 -0.00000 -0.00000 2.25878 A6 1.78734 -0.00000 0.00000 -0.00000 -0.00000 1.78733 A7 1.78476 -0.00000 0.00000 0.00000 0.00000 1.78476 A8 1.96107 -0.00000 0.00000 -0.00000 -0.00000 1.96107 A9 2.01072 0.00000 0.00000 0.00000 0.00000 2.01072 A10 2.12132 -0.00000 0.00000 -0.00000 -0.00000 2.12132 A11 2.15113 -0.00000 0.00000 0.00000 0.00000 2.15113 A12 1.92858 -0.00000 0.00000 -0.00000 -0.00000 1.92858 A13 2.14607 0.00000 0.00000 0.00000 0.00000 2.14607 A14 2.20848 0.00000 0.00000 0.00000 0.00000 2.20848 A15 1.96939 -0.00000 0.00000 -0.00000 -0.00000 1.96939 A16 1.89858 0.00000 0.00000 0.00000 0.00000 1.89858 A17 1.85784 0.00000 0.00000 -0.00000 -0.00000 1.85784 A18 1.92835 0.00000 0.00000 0.00000 0.00000 1.92835 A19 1.91199 0.00000 0.00000 -0.00000 -0.00000 1.91199 A20 1.89515 -0.00000 0.00000 -0.00000 -0.00000 1.89515 A21 1.91794 -0.00000 0.00000 -0.00000 -0.00000 1.91794 A22 1.92584 -0.00000 0.00000 0.00000 0.00000 1.92584 A23 1.87165 -0.00000 0.00000 -0.00000 -0.00000 1.87165 A24 1.90699 0.00000 0.00000 0.00000 0.00000 1.90699 A25 1.91502 0.00000 0.00000 0.00000 0.00000 1.91502 A26 1.92623 0.00000 0.00000 0.00000 0.00000 1.92623 A27 1.94689 -0.00000 0.00000 -0.00000 -0.00000 1.94689 A28 1.92833 0.00000 0.00000 0.00000 0.00000 1.92833 A29 1.88421 0.00000 0.00000 -0.00000 -0.00000 1.88421 A30 1.91082 0.00000 0.00000 -0.00000 -0.00000 1.91082 A31 1.90224 0.00000 0.00000 0.00000 0.00000 1.90224 A32 1.89015 -0.00000 0.00000 -0.00000 -0.00000 1.89015 A33 1.92431 -0.00000 0.00000 -0.00000 -0.00000 1.92431 A34 1.92629 0.00000 0.00000 0.00000 0.00000 1.92629 A35 1.93095 0.00000 0.00000 0.00000 0.00000 1.93096 A36 1.89643 0.00000 0.00000 -0.00000 -0.00000 1.89643 A37 1.89567 0.00000 0.00000 -0.00000 -0.00000 1.89567 A38 1.88930 -0.00000 0.00000 -0.00000 -0.00000 1.88930 A39 1.98177 0.00000 0.00000 0.00000 0.00000 1.98177 A40 2.14274 0.00000 0.00000 0.00000 0.00000 2.14274 A41 2.15838 -0.00000 0.00000 -0.00000 -0.00000 2.15838 A42 1.92822 0.00000 0.00000 0.00000 0.00000 1.92822 A43 2.10590 -0.00000 0.00000 -0.00000 -0.00000 2.10590 A44 2.24879 0.00000 0.00000 0.00000 0.00000 2.24879 A45 1.98955 0.00000 0.00000 -0.00000 -0.00000 1.98955 A46 2.08861 -0.00000 0.00000 -0.00000 -0.00000 2.08860 A47 2.20493 0.00000 0.00000 0.00000 0.00000 2.20493 A48 2.11548 -0.00000 0.00000 -0.00000 -0.00000 2.11548 A49 2.09345 0.00000 0.00000 0.00000 0.00000 2.09345 A50 2.07426 0.00000 0.00000 -0.00000 -0.00000 2.07426 A51 2.10897 0.00000 0.00000 0.00000 0.00000 2.10897 A52 2.09847 0.00000 0.00000 0.00000 0.00000 2.09847 A53 2.07560 -0.00000 0.00000 -0.00000 -0.00000 2.07560 A54 2.09063 -0.00000 0.00000 0.00000 0.00000 2.09063 A55 2.09951 -0.00000 0.00000 -0.00000 -0.00000 2.09951 A56 2.09301 0.00000 0.00000 0.00000 0.00000 2.09301 A57 2.09417 0.00000 0.00000 0.00000 0.00000 2.09417 A58 2.09597 0.00000 0.00000 0.00000 0.00000 2.09597 A59 2.09304 -0.00000 0.00000 -0.00000 -0.00000 2.09304 A60 2.09057 0.00000 0.00000 0.00000 0.00000 2.09057 A61 2.09303 0.00000 0.00000 0.00000 0.00000 2.09303 A62 2.09958 -0.00000 0.00000 -0.00000 -0.00000 2.09958 A63 2.10886 0.00000 0.00000 0.00000 0.00000 2.10886 A64 2.08274 0.00000 0.00000 0.00000 0.00000 2.08274 A65 2.09156 -0.00000 0.00000 -0.00000 -0.00000 2.09156 A66 2.09976 -0.00000 0.00000 -0.00000 -0.00000 2.09976 A67 2.14152 0.00000 0.00000 0.00000 0.00000 2.14152 A68 2.04182 -0.00000 0.00000 -0.00000 -0.00000 2.04182 A69 2.09510 0.00000 0.00000 0.00000 0.00000 2.09510 A70 2.08655 -0.00000 0.00000 -0.00000 -0.00000 2.08655 A71 2.10154 0.00000 0.00000 0.00000 0.00000 2.10154 A72 2.07013 -0.00000 0.00000 -0.00000 -0.00000 2.07013 A73 2.07623 0.00000 0.00000 0.00000 0.00000 2.07623 A74 2.13682 0.00000 0.00000 -0.00000 -0.00000 2.13682 A75 2.06226 0.00000 0.00000 0.00000 0.00000 2.06226 A76 2.10090 -0.00000 0.00000 -0.00000 -0.00000 2.10090 A77 2.12003 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0.00000 0.00000 0.00106 D121 3.13882 0.00000 0.00000 0.00000 0.00000 3.13882 D122 -0.00061 0.00000 0.00000 0.00000 0.00000 -0.00061 D123 -0.00349 0.00000 0.00000 0.00000 0.00000 -0.00349 D124 3.14026 0.00000 0.00000 0.00000 0.00000 3.14026 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000098 0.000006 NO RMS Displacement 0.000015 0.000004 NO Predicted change in Energy=-5.520987D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965007 7.977803 6.696179 2 9 0 -2.000555 10.814037 2.790446 3 9 0 2.384590 9.355872 -0.047432 4 8 0 1.084285 8.430107 4.473323 5 7 0 1.112236 11.209730 5.093614 6 7 0 2.117113 10.937274 5.953586 7 7 0 2.694603 12.634667 4.573018 8 7 0 -0.488045 7.380431 6.491700 9 7 0 3.764726 4.202472 11.976113 10 6 0 3.038858 11.816494 5.600997 11 6 0 1.474421 12.219244 4.280176 12 6 0 -0.110566 10.438700 5.111384 13 6 0 -0.053999 9.196426 4.179093 14 6 0 -1.351653 8.342118 4.377333 15 6 0 -1.365909 7.116380 3.454369 16 6 0 -1.473552 7.894172 5.808172 17 6 0 -2.183212 7.277918 8.052647 18 6 0 -0.863216 7.031636 7.771603 19 6 0 2.980869 4.684908 11.265098 20 6 0 0.124510 6.436284 8.682369 21 6 0 -0.109847 6.366555 10.063973 22 6 0 0.820456 5.791095 10.913779 23 6 0 2.016713 5.277024 10.391876 24 6 0 2.266433 5.348602 9.014412 25 6 0 1.326449 5.923446 8.173224 26 6 0 0.067773 9.647530 2.727445 27 6 0 1.184455 9.289981 1.969984 28 6 0 1.297011 9.716446 0.655299 29 6 0 0.330566 10.498859 0.042114 30 6 0 -0.788110 10.862856 0.785097 31 6 0 -0.898399 10.436320 2.098821 32 1 0 3.991820 11.872383 6.110068 33 1 0 0.826382 12.616672 3.511537 34 1 0 0.907645 7.989445 5.327673 35 1 0 -2.211413 8.975232 4.141369 36 1 0 -2.733406 7.070019 8.959112 37 1 0 -1.019843 6.780939 10.485376 38 1 0 0.631560 5.744502 11.980849 39 1 0 3.191774 4.951543 8.610890 40 1 0 1.515269 5.972373 7.106723 41 1 0 1.959305 8.679498 2.416376 42 1 0 0.452553 10.813418 -0.988216 43 1 0 -1.576567 11.472912 0.358252 44 1 0 -0.940309 11.089425 4.830621 45 1 0 -0.256494 10.114575 6.143208 46 1 0 -0.483928 6.497377 3.634077 47 1 0 -2.259255 6.513443 3.636411 48 1 0 -1.368449 7.423870 2.405821 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.922310 0.000000 3 F 8.717428 5.423033 0.000000 4 O 4.641382 4.246343 4.794274 0.000000 5 N 5.444031 3.892380 5.611241 2.848130 0.000000 6 N 5.927719 5.193826 6.211650 3.089304 1.350393 7 N 7.630555 5.341981 5.674078 4.503486 2.192111 8 N 2.556170 5.270352 7.410442 2.765481 4.379392 9 N 9.349873 12.701485 13.154009 9.019397 10.173797 10 C 7.209810 5.856603 6.195763 4.069352 2.082660 11 C 6.598136 4.033529 5.268349 3.814062 1.346097 12 C 4.088449 3.016568 5.831955 2.422651 1.445700 13 C 4.036672 2.886881 4.882178 1.403391 2.499969 14 C 2.848277 3.008266 5.879265 2.439416 3.847987 15 C 3.715978 3.810018 5.598588 2.961013 5.058047 16 C 1.737810 4.232022 7.163095 2.934549 4.264952 17 C 1.714949 6.342575 9.528588 4.981529 5.922415 18 C 2.543481 6.357045 8.779956 4.077638 5.341395 19 C 8.189727 11.584495 12.253441 7.984470 9.173457 20 C 3.983259 7.641687 9.478470 4.755267 6.053144 21 C 4.700010 8.732643 10.835070 6.077792 7.046580 22 C 6.074502 9.958743 11.631951 6.965160 7.957453 23 C 6.765347 10.226372 11.213898 6.770571 8.005415 24 C 6.297211 9.317506 9.909047 5.613790 7.145464 25 C 4.981831 7.997570 8.971087 4.475629 6.121657 26 C 5.266553 2.375434 3.626658 2.358708 3.021610 27 C 6.424699 3.624940 2.348326 2.648796 3.667112 28 C 7.594729 4.078909 1.344125 4.034505 4.686436 29 C 7.841753 3.617567 2.352329 4.948075 5.160814 30 C 6.928441 2.343892 3.609727 4.798660 4.721754 31 C 5.608107 1.354903 4.068389 3.687030 3.689119 32 H 7.994292 6.931705 6.843305 4.793950 3.124786 33 H 6.784959 3.429436 5.072187 4.303356 2.136391 34 H 4.107356 4.782620 5.739359 0.977393 3.235255 35 H 2.844261 2.291431 6.230103 3.356929 4.116600 36 H 2.449199 7.253080 10.608338 6.045403 6.846038 37 H 4.424270 8.742975 11.364880 6.579658 7.295961 38 H 6.771312 10.820893 12.680484 7.986262 8.805326 39 H 7.122522 9.757391 9.747626 5.801843 7.473996 40 H 4.925766 7.377870 7.961515 3.627809 5.625384 41 H 6.561854 4.514052 2.590116 2.249197 3.779841 42 H 8.875266 4.505112 2.596590 5.992301 6.130327 43 H 7.369726 2.555279 4.509679 5.768241 5.451842 44 H 4.154744 2.315659 6.152688 3.361341 2.072819 45 H 3.493939 3.843437 6.773107 2.724635 2.043143 46 H 4.209974 4.652464 5.472924 2.626608 5.185003 47 H 3.464768 4.390636 6.573842 3.943765 5.962005 48 H 4.611183 3.469975 4.882252 3.361991 5.264101 6 7 8 9 10 6 N 0.000000 7 N 2.262876 0.000000 8 N 4.441570 6.435650 0.000000 9 N 9.183846 11.271774 7.633104 0.000000 10 C 1.321727 1.358182 5.736816 9.957024 0.000000 11 C 2.203814 1.321808 5.670645 11.346434 2.086681 12 C 2.433194 3.602927 3.376503 10.051514 3.472307 13 C 3.300470 4.419445 2.972269 10.015775 4.295618 14 C 4.609962 5.902242 2.478146 10.052635 5.731076 15 C 5.742540 6.941947 3.172656 10.365056 6.789777 16 C 4.708980 6.432062 1.304747 8.894476 5.982423 17 C 6.024097 8.037143 2.306654 7.760794 7.340251 18 C 5.238469 7.367699 1.378609 6.862938 6.544661 19 C 8.249262 10.395411 6.487260 1.163064 9.107411 20 C 5.628111 7.868424 2.462858 5.393499 6.850908 21 C 6.538051 8.792312 3.732574 4.832375 7.715850 22 C 7.264158 9.515889 4.877801 3.510128 8.333810 23 C 7.193535 9.404976 5.090139 2.592299 8.170801 24 C 6.373713 8.543774 4.252006 3.511434 7.354025 25 C 5.539893 7.737817 2.871013 4.834140 6.654075 26 C 4.033760 4.385130 4.429253 11.351386 4.667875 27 C 4.410499 4.499250 5.185513 11.517949 4.796492 28 C 5.498621 5.081122 6.535057 12.831772 5.648377 29 C 6.191079 5.538903 7.210539 13.923300 6.322357 30 C 5.929514 5.442146 6.691983 13.795937 6.224790 31 C 4.919703 4.885084 5.366957 12.576426 5.447211 32 H 2.100819 2.150900 6.355507 9.658654 1.081856 33 H 3.232641 2.148794 6.166628 12.291528 3.146614 34 H 3.247195 5.033965 1.916718 8.167364 4.388973 35 H 5.086243 6.135697 3.322264 10.948821 6.145619 36 H 6.893212 8.925604 3.350540 7.716919 8.192984 37 H 6.903096 9.111489 4.073285 5.635858 8.104754 38 H 8.093186 10.325042 5.836141 3.492077 9.130536 39 H 6.636651 8.693790 4.891987 3.494869 7.497360 40 H 5.132463 7.224725 2.524708 5.648324 6.224330 41 H 4.199322 4.564551 4.928018 10.709429 4.598694 42 H 7.139658 6.266662 8.283675 14.924776 7.149326 43 H 6.725916 6.112023 7.453352 14.709296 6.993324 44 H 3.260679 3.958120 4.089054 10.982965 4.117751 45 H 2.519286 4.186327 2.765973 9.227456 3.748316 46 H 5.644309 6.975027 2.990955 9.638838 6.676212 47 H 6.640194 7.930153 3.470090 10.544172 7.749319 48 H 6.089317 6.953958 4.179881 11.327726 6.994902 11 12 13 14 15 11 C 0.000000 12 C 2.524565 0.000000 13 C 3.388763 1.554224 0.000000 14 C 4.798775 2.544560 1.566221 0.000000 15 C 5.898191 3.919107 2.563772 1.534438 0.000000 16 C 5.452666 2.969490 2.522875 1.504267 2.481318 17 C 7.212941 4.789304 4.818572 3.915603 4.673139 18 C 6.675769 4.387635 4.271683 3.671104 4.347228 19 C 10.383869 8.973924 8.931724 8.921169 9.263586 20 C 7.392170 5.369035 5.284860 4.934025 5.478674 21 C 8.379509 6.411747 6.530168 6.146772 6.769549 22 C 9.260315 7.492317 7.597166 7.345128 7.885389 23 C 9.265062 7.684518 7.632053 7.544232 7.934379 24 C 8.381289 6.840531 6.600793 6.599560 6.872629 25 C 7.403701 5.641578 5.345195 5.237461 5.562326 26 C 3.317130 2.518118 1.524994 2.537912 2.998430 27 C 3.741877 3.586785 2.534301 3.622929 3.665010 28 C 4.408538 4.728596 3.809564 4.770507 4.656854 29 C 4.714797 5.088783 4.354173 5.125965 5.095359 30 C 4.378860 4.399515 3.851638 4.424461 4.636264 31 C 3.683396 3.113875 2.564738 3.127737 3.616363 32 H 3.131471 4.458967 5.220925 6.634595 7.640521 33 H 1.081069 2.860235 3.594271 4.874961 5.921370 34 H 4.394278 2.661275 1.923745 2.476278 3.072549 35 H 4.912052 2.737923 2.169051 1.093480 2.154571 36 H 8.130975 5.747374 5.877874 4.951785 5.672247 37 H 8.619804 6.563977 6.821777 6.313127 7.047506 38 H 10.096190 8.353191 8.558806 8.276123 8.864130 39 H 8.632720 7.298006 6.942254 7.075432 7.214479 40 H 6.856707 5.154881 4.629053 4.613514 4.790577 41 H 4.029722 3.826516 2.725395 3.862851 3.818091 42 H 5.547659 6.136989 5.438046 6.176698 6.058999 43 H 5.024643 5.080454 4.701003 5.099556 5.348803 44 H 2.722205 1.091211 2.189402 2.814671 4.226144 45 H 3.300998 1.091336 2.177555 2.731171 4.177299 46 H 6.082133 4.225620 2.786888 2.169895 1.092406 47 H 6.849155 4.711693 3.515118 2.171810 1.093040 48 H 5.881388 4.241644 2.830941 2.174930 1.092708 16 17 18 19 20 16 C 0.000000 17 C 2.433321 0.000000 18 C 2.229695 1.371871 0.000000 19 C 7.740755 6.611451 5.699880 0.000000 20 C 3.597256 2.535839 1.469538 4.230437 0.000000 21 C 4.722832 3.029003 2.502969 3.717952 1.403073 22 C 5.979350 4.406670 3.774514 2.452440 2.424829 23 C 6.327856 5.207201 4.270654 1.429236 2.801202 24 C 5.545033 4.944349 3.764555 2.452855 2.425106 25 C 4.161399 3.763888 2.486768 3.718974 1.402459 26 C 3.865337 6.248181 5.757879 10.295886 6.765829 27 C 4.872882 7.237980 6.553767 10.527723 7.370426 28 C 6.127709 8.531069 7.906743 11.862530 8.750319 29 C 6.579261 8.992340 8.555218 12.914392 9.549921 30 C 5.874879 8.222856 7.968385 12.735881 9.099138 31 C 4.533498 6.861070 6.616160 11.495569 7.771083 32 H 6.766653 7.938120 7.054424 8.902593 7.150104 33 H 5.732908 7.627688 7.224647 11.299222 8.088716 34 H 2.431061 4.181525 3.166408 7.104312 3.778836 35 H 2.119283 4.263773 4.332874 9.803784 5.702935 36 H 3.492116 1.080562 2.215685 6.607516 2.940389 37 H 4.829221 2.742004 2.729825 4.583341 2.163138 38 H 6.866915 5.070018 4.648529 2.674751 3.408171 39 H 6.187048 5.883377 4.634019 2.675892 3.408471 40 H 3.783200 4.034598 2.687246 4.593216 2.152228 41 H 4.889328 7.133892 6.273797 9.762184 6.903705 42 H 7.643480 10.059037 9.631592 13.931789 10.620129 43 H 6.520707 8.784629 8.671308 13.631087 9.876852 44 H 3.383726 5.143330 5.012083 9.889184 6.133638 45 H 2.554147 3.924898 3.538968 8.136066 4.485791 46 H 2.767144 4.797975 4.189083 8.574517 5.085193 47 H 2.690778 4.482560 4.395141 9.433945 5.581217 48 H 3.436310 5.707169 5.403770 10.242328 6.526815 21 22 23 24 25 21 C 0.000000 22 C 1.385203 0.000000 23 C 2.411816 1.402741 0.000000 24 C 2.790074 2.427806 1.401745 0.000000 25 C 2.415414 2.790016 2.411793 1.386223 0.000000 26 C 8.038718 9.080456 9.035662 7.927222 6.716366 27 C 8.702545 9.610731 9.366149 8.144269 7.059313 28 C 10.085840 10.994176 10.725082 9.481172 8.420625 29 C 10.849311 11.857324 11.714446 10.524964 9.383024 30 C 10.333165 11.441173 11.461185 10.366237 9.135291 31 C 8.979334 10.111185 10.192693 9.150216 7.887607 32 H 7.922827 8.373485 8.107632 7.346558 6.837446 33 H 9.103565 10.068849 10.130469 9.229314 8.171944 34 H 5.108972 6.003742 5.850933 4.734175 3.541315 35 H 6.804337 8.074434 8.403727 7.546529 6.171362 36 H 2.932344 4.252799 5.275535 5.288168 4.291232 37 H 1.085076 2.133078 3.389864 3.874911 3.403885 38 H 2.147336 1.084662 2.159171 3.410175 3.874649 39 H 3.874843 3.410468 2.158384 1.084778 2.148391 40 H 3.397309 3.874184 3.395171 2.143039 1.084191 41 H 8.253292 9.046861 8.671144 7.397519 6.413862 42 H 11.926515 12.923489 12.751657 11.541532 10.421493 43 H 11.064681 12.224889 12.327786 11.278517 10.014882 44 H 7.098108 8.256960 8.570621 7.793866 6.557326 45 H 5.426007 6.527683 6.827925 6.109294 4.918560 46 H 6.442097 7.429287 7.308236 6.150787 4.920438 47 H 6.779018 7.935143 8.090052 7.124718 5.812748 48 H 7.832579 8.935469 8.935623 7.822569 6.540389 26 27 28 29 30 26 C 0.000000 27 C 1.395911 0.000000 28 C 2.410304 1.386701 0.000000 29 C 2.829280 2.430473 1.386428 0.000000 30 C 2.445868 2.787276 2.383030 1.391386 0.000000 31 C 1.396728 2.380961 2.724299 2.396730 1.385629 32 H 5.638285 5.629422 6.454809 7.218824 7.226492 33 H 3.163241 3.683947 4.097669 4.094858 3.621592 34 H 3.196218 3.611383 4.996521 5.879397 5.636228 35 H 2.765113 4.043006 5.001112 5.058358 4.105298 36 H 7.302317 8.314190 9.602143 10.032832 9.218693 37 H 8.341807 9.146919 10.517388 11.167286 10.526688 38 H 10.058676 10.634544 12.020286 12.854101 12.391847 39 H 8.150251 8.182482 9.464981 10.601092 10.584240 40 H 5.897465 6.123891 7.462345 8.473565 8.317772 41 H 2.147496 1.082750 2.148322 3.405875 3.869937 42 H 3.913246 3.406977 2.148860 1.084163 2.164793 43 H 3.413056 3.871190 3.380956 2.164689 1.084449 44 H 2.742014 3.991975 4.931936 4.989359 4.054721 45 H 3.462761 4.491334 5.717432 6.141308 5.436165 46 H 3.324126 3.653949 4.733632 5.438516 5.221745 47 H 4.007964 4.727079 5.638554 5.959000 5.404780 48 H 2.666615 3.192122 3.927456 4.234302 3.845797 31 32 33 34 35 31 C 0.000000 32 H 6.485878 0.000000 33 H 3.118424 4.162490 0.000000 34 H 4.435592 5.020108 4.971537 0.000000 35 H 2.833864 7.123858 4.783824 3.479599 0.000000 36 H 7.858932 8.741190 8.550644 5.223977 5.207010 37 H 9.149364 8.377523 9.278942 5.637163 6.817711 38 H 11.045742 9.127341 10.908434 7.027144 8.943017 39 H 9.445599 7.402177 9.505403 5.022511 8.084622 40 H 7.129635 6.475858 7.585950 2.757319 5.630155 41 H 3.369531 5.288571 4.240781 3.171405 4.523045 42 H 3.390734 8.002090 4.862021 6.933425 6.065335 43 H 2.136356 8.015603 4.126203 6.557514 4.577490 44 H 2.809099 5.155181 2.682100 3.643057 2.561365 45 H 4.107630 4.597734 3.789301 2.556656 3.021120 46 H 4.247831 7.419807 6.259209 2.651605 3.062893 47 H 4.427762 8.597276 6.840040 3.881778 2.513498 48 H 3.064319 7.889436 5.745004 3.746692 2.475770 36 37 38 39 40 36 H 0.000000 37 H 2.312866 0.000000 38 H 4.712843 2.457188 0.000000 39 H 6.302139 4.959649 4.305822 0.000000 40 H 4.763130 4.300683 4.958828 2.472909 0.000000 41 H 8.210928 8.808440 10.092386 7.334073 5.433695 42 H 11.095616 12.250395 13.925610 11.576172 9.491740 43 H 9.731317 11.175115 13.144401 11.548652 9.238898 44 H 6.034505 7.109545 9.064476 8.308919 6.115122 45 H 4.830499 5.527228 7.346035 6.681086 4.607097 46 H 5.808964 6.878075 8.454569 6.377229 4.041248 47 H 5.372685 6.965344 8.864408 7.543122 5.155857 48 H 6.703278 8.112589 9.924791 8.087702 5.702733 41 42 43 44 45 41 H 0.000000 42 H 4.291289 0.000000 43 H 4.953930 2.522943 0.000000 44 H 4.477062 5.989584 4.533649 0.000000 45 H 4.567109 7.200579 6.087149 1.772236 0.000000 46 H 3.494829 6.393028 6.056471 4.767275 4.408127 47 H 4.896583 6.872471 5.984039 4.909722 4.823197 48 H 3.556776 5.130748 4.542091 4.415796 4.737552 46 47 48 46 H 0.000000 47 H 1.775401 0.000000 48 H 1.774650 1.771091 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2295882 0.0722157 0.0655256 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2351131574 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-53453.chk" B after Tr= -0.000008 -0.000005 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= 40649283. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1663. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 3145 1656. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1663. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 3642 725. Error on total polarization charges = 0.00935 SCF Done: E(RAPF) = -1794.20712089 A.U. after 3 cycles NFock= 3 Conv=0.82D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000020 0.000000267 -0.000000048 2 9 0.000000311 0.000000771 0.000000524 3 9 0.000000012 0.000000692 0.000000065 4 8 -0.000000017 0.000000003 0.000000018 5 7 0.000000271 0.000000035 0.000000439 6 7 0.000000420 -0.000000359 0.000000327 7 7 0.000000573 -0.000000170 0.000000714 8 7 -0.000000236 0.000000045 -0.000000266 9 7 -0.000000445 -0.000001662 -0.000000863 10 6 0.000000500 -0.000000372 0.000000544 11 6 0.000000544 -0.000000017 0.000000641 12 6 0.000000207 0.000000043 0.000000350 13 6 0.000000022 0.000000347 0.000000040 14 6 -0.000000043 0.000000495 0.000000030 15 6 -0.000000218 0.000000598 -0.000000209 16 6 0.000000023 0.000000125 -0.000000126 17 6 -0.000000165 -0.000000095 -0.000000122 18 6 -0.000000169 -0.000000300 -0.000000216 19 6 -0.000000520 -0.000001323 -0.000000873 20 6 -0.000000194 -0.000000561 -0.000000314 21 6 -0.000000166 -0.000000762 -0.000000311 22 6 -0.000000071 -0.000001109 -0.000000554 23 6 -0.000000338 -0.000001131 -0.000000589 24 6 -0.000000382 -0.000000934 -0.000000477 25 6 -0.000000219 -0.000000680 -0.000000488 26 6 0.000000020 0.000000546 0.000000185 27 6 -0.000000017 0.000000534 0.000000130 28 6 0.000000033 0.000000689 0.000000277 29 6 0.000000147 0.000000985 0.000000297 30 6 0.000000206 0.000001001 0.000000438 31 6 0.000000223 0.000000707 0.000000499 32 1 0.000000477 -0.000000617 0.000000505 33 1 0.000000522 0.000000281 0.000000716 34 1 -0.000000064 -0.000000059 -0.000000105 35 1 0.000000023 0.000000604 0.000000122 36 1 -0.000000097 -0.000000198 -0.000000143 37 1 -0.000000130 -0.000000673 -0.000000281 38 1 -0.000000222 -0.000001188 -0.000000535 39 1 -0.000000463 -0.000000976 -0.000000718 40 1 -0.000000343 -0.000000468 -0.000000512 41 1 -0.000000066 0.000000334 -0.000000045 42 1 0.000000156 0.000001142 0.000000389 43 1 0.000000269 0.000001191 0.000000576 44 1 0.000000341 0.000000325 0.000000446 45 1 0.000000238 -0.000000047 0.000000302 46 1 -0.000000358 0.000000447 -0.000000350 47 1 -0.000000341 0.000000695 -0.000000289 48 1 -0.000000233 0.000000794 -0.000000141 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001662 RMS 0.000000498 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000236 RMS 0.000000047 Search for a local minimum. Step number 198 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 198 DE= 6.50D-11 DEPred=-5.52D-12 R=-1.18D+01 Trust test=-1.18D+01 RLast= 4.52D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 -1 -1 0 0 -1 0 -1 -1 ITU= -1 0 -1 0 0 0 -1 -1 0 -1 -1 0 0 -1 0 0 -1 -1 -1 -1 ITU= 0 0 -1 0 -1 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 ITU= 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 -1 -1 0 -1 0 0 -1 0 -1 ITU= -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 Eigenvalues --- 0.00222 0.00286 0.00302 0.00402 0.00504 Eigenvalues --- 0.00813 0.00948 0.01268 0.01473 0.01637 Eigenvalues --- 0.01795 0.01929 0.02049 0.02068 0.02079 Eigenvalues --- 0.02129 0.02143 0.02154 0.02175 0.02186 Eigenvalues --- 0.02195 0.02202 0.02213 0.02229 0.02234 Eigenvalues --- 0.02255 0.02268 0.02290 0.02305 0.02413 Eigenvalues --- 0.02476 0.02502 0.03123 0.04586 0.04694 Eigenvalues --- 0.04884 0.05088 0.05497 0.05563 0.05582 Eigenvalues --- 0.05801 0.06104 0.06284 0.06627 0.07318 Eigenvalues --- 0.07400 0.08459 0.08638 0.09900 0.12600 Eigenvalues --- 0.15078 0.15507 0.15784 0.15944 0.15959 Eigenvalues --- 0.15994 0.16001 0.16002 0.16011 0.16021 Eigenvalues --- 0.16026 0.16121 0.16191 0.16967 0.18637 Eigenvalues --- 0.19119 0.19349 0.20690 0.21998 0.22062 Eigenvalues --- 0.22355 0.22818 0.23015 0.23409 0.23760 Eigenvalues --- 0.23982 0.24477 0.24678 0.24852 0.24981 Eigenvalues --- 0.25087 0.25173 0.25808 0.26404 0.26583 Eigenvalues --- 0.27226 0.28521 0.29405 0.30088 0.31096 Eigenvalues --- 0.32188 0.33623 0.34445 0.34502 0.34532 Eigenvalues --- 0.34671 0.34741 0.34816 0.34997 0.35354 Eigenvalues --- 0.35415 0.35439 0.35466 0.35496 0.35577 Eigenvalues --- 0.35686 0.35982 0.36126 0.36543 0.37110 Eigenvalues --- 0.39627 0.40892 0.41299 0.42137 0.42340 Eigenvalues --- 0.42872 0.44216 0.45320 0.45568 0.46570 Eigenvalues --- 0.46785 0.46879 0.47225 0.47366 0.47549 Eigenvalues --- 0.47935 0.48504 0.49181 0.51298 0.51475 Eigenvalues --- 0.52637 0.53756 0.54057 0.56218 0.59269 Eigenvalues --- 0.65091 0.67583 1.26679 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 198 197 196 195 194 193 192 191 190 189 RFO step: Lambda=-3.45687843D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.21648122D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002172 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28399 0.00000 0.00000 0.00000 0.00000 3.28399 R2 3.24078 0.00000 0.00000 0.00000 0.00000 3.24078 R3 2.56040 -0.00000 0.00000 -0.00000 -0.00000 2.56040 R4 2.54003 0.00000 0.00000 0.00000 0.00000 2.54003 R5 2.65202 0.00000 0.00000 0.00000 0.00000 2.65202 R6 1.84701 0.00000 0.00000 0.00000 0.00000 1.84701 R7 2.55187 0.00000 0.00000 0.00000 0.00000 2.55187 R8 2.54375 -0.00000 0.00000 -0.00000 -0.00000 2.54375 R9 2.73198 0.00000 0.00000 0.00000 0.00000 2.73198 R10 2.49770 0.00000 0.00000 -0.00000 -0.00000 2.49770 R11 2.56659 -0.00000 0.00000 -0.00000 -0.00000 2.56659 R12 2.49785 0.00000 0.00000 0.00000 0.00000 2.49786 R13 2.46561 -0.00000 0.00000 -0.00000 -0.00000 2.46561 R14 2.60519 0.00000 0.00000 -0.00000 -0.00000 2.60519 R15 2.19787 0.00000 0.00000 -0.00000 -0.00000 2.19787 R16 2.04441 -0.00000 0.00000 -0.00000 -0.00000 2.04441 R17 2.04293 0.00000 0.00000 0.00000 0.00000 2.04293 R18 2.93706 -0.00000 0.00000 -0.00000 -0.00000 2.93706 R19 2.06209 0.00000 0.00000 0.00000 0.00000 2.06209 R20 2.06233 0.00000 0.00000 0.00000 0.00000 2.06233 R21 2.95973 -0.00000 0.00000 0.00000 0.00000 2.95973 R22 2.88182 -0.00000 0.00000 -0.00000 -0.00000 2.88182 R23 2.89967 -0.00000 0.00000 -0.00000 -0.00000 2.89967 R24 2.84265 -0.00000 0.00000 -0.00000 -0.00000 2.84265 R25 2.06638 0.00000 0.00000 0.00000 0.00000 2.06638 R26 2.06435 -0.00000 0.00000 -0.00000 -0.00000 2.06435 R27 2.06555 0.00000 0.00000 0.00000 0.00000 2.06555 R28 2.06492 -0.00000 0.00000 -0.00000 -0.00000 2.06492 R29 2.59246 0.00000 0.00000 -0.00000 -0.00000 2.59246 R30 2.04197 0.00000 0.00000 0.00000 0.00000 2.04197 R31 2.77702 0.00000 0.00000 0.00000 0.00000 2.77702 R32 2.70086 -0.00000 0.00000 -0.00000 -0.00000 2.70086 R33 2.65142 0.00000 0.00000 -0.00000 -0.00000 2.65142 R34 2.65026 0.00000 0.00000 0.00000 0.00000 2.65026 R35 2.61765 -0.00000 0.00000 0.00000 0.00000 2.61765 R36 2.05050 0.00000 0.00000 0.00000 0.00000 2.05050 R37 2.65080 -0.00000 0.00000 -0.00000 -0.00000 2.65080 R38 2.04971 -0.00000 0.00000 -0.00000 -0.00000 2.04971 R39 2.64891 -0.00000 0.00000 -0.00000 -0.00000 2.64891 R40 2.61958 -0.00000 0.00000 -0.00000 -0.00000 2.61958 R41 2.04993 -0.00000 0.00000 -0.00000 -0.00000 2.04993 R42 2.04882 0.00000 0.00000 0.00000 0.00000 2.04882 R43 2.63789 -0.00000 0.00000 -0.00000 -0.00000 2.63789 R44 2.63943 -0.00000 0.00000 -0.00000 -0.00000 2.63943 R45 2.62049 -0.00000 0.00000 -0.00000 -0.00000 2.62049 R46 2.04610 -0.00000 0.00000 -0.00000 -0.00000 2.04610 R47 2.61997 0.00000 0.00000 0.00000 0.00000 2.61997 R48 2.62934 0.00000 0.00000 -0.00000 -0.00000 2.62934 R49 2.04877 0.00000 0.00000 0.00000 0.00000 2.04877 R50 2.61846 0.00000 0.00000 0.00000 0.00000 2.61846 R51 2.04931 0.00000 0.00000 0.00000 0.00000 2.04931 A1 1.56409 0.00000 0.00000 0.00000 0.00000 1.56409 A2 1.85758 0.00000 0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000140 0.000006 NO RMS Displacement 0.000022 0.000004 NO Predicted change in Energy=-9.692135D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965001 7.977809 6.696178 2 9 0 -2.000557 10.814028 2.790445 3 9 0 2.384596 9.355882 -0.047431 4 8 0 1.084289 8.430111 4.473325 5 7 0 1.112228 11.209735 5.093616 6 7 0 2.117102 10.937283 5.953592 7 7 0 2.694590 12.634682 4.573030 8 7 0 -0.488042 7.380427 6.491697 9 7 0 3.764719 4.202454 11.976109 10 6 0 3.038844 11.816509 5.601009 11 6 0 1.474412 12.219252 4.280182 12 6 0 -0.110572 10.438701 5.111381 13 6 0 -0.053997 9.196426 4.179092 14 6 0 -1.351649 8.342114 4.377329 15 6 0 -1.365898 7.116374 3.454367 16 6 0 -1.473548 7.894169 5.808170 17 6 0 -2.183207 7.277925 8.052648 18 6 0 -0.863212 7.031637 7.771602 19 6 0 2.980864 4.684894 11.265095 20 6 0 0.124513 6.436284 8.682368 21 6 0 -0.109828 6.366589 10.063976 22 6 0 0.820474 5.791126 10.913782 23 6 0 2.016711 5.277015 10.391874 24 6 0 2.266414 5.348558 9.014405 25 6 0 1.326433 5.923407 8.173217 26 6 0 0.067775 9.647529 2.727445 27 6 0 1.184460 9.289986 1.969985 28 6 0 1.297015 9.716451 0.655299 29 6 0 0.330566 10.498859 0.042113 30 6 0 -0.788112 10.862851 0.785096 31 6 0 -0.898400 10.436316 2.098820 32 1 0 3.991803 11.872402 6.110085 33 1 0 0.826373 12.616678 3.511540 34 1 0 0.907648 7.989448 5.327674 35 1 0 -2.211410 8.975223 4.141363 36 1 0 -2.733399 7.070029 8.959114 37 1 0 -1.019808 6.781006 10.485383 38 1 0 0.631591 5.744559 11.980856 39 1 0 3.191741 4.951469 8.610879 40 1 0 1.515240 5.972309 7.106713 41 1 0 1.959312 8.679507 2.416377 42 1 0 0.452553 10.813419 -0.988217 43 1 0 -1.576571 11.472904 0.358250 44 1 0 -0.940315 11.089423 4.830613 45 1 0 -0.256504 10.114576 6.143205 46 1 0 -0.483916 6.497374 3.634079 47 1 0 -2.259243 6.513436 3.636406 48 1 0 -1.368435 7.423864 2.405819 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.922301 0.000000 3 F 8.717427 5.423033 0.000000 4 O 4.641379 4.246342 4.794276 0.000000 5 N 5.444019 3.892378 5.611244 2.848131 0.000000 6 N 5.927706 5.193824 6.211655 3.089304 1.350393 7 N 7.630543 5.341984 5.674088 4.503490 2.192111 8 N 2.556170 5.270349 7.410443 2.765481 4.379394 9 N 9.349872 12.701486 13.154014 9.019399 10.173809 10 C 7.209797 5.856604 6.195773 4.069355 2.082660 11 C 6.598126 4.033532 5.268354 3.814064 1.346097 12 C 4.088439 3.016564 5.831955 2.422652 1.445700 13 C 4.036668 2.886879 4.882178 1.403391 2.499969 14 C 2.848277 3.008263 5.879265 2.439416 3.847987 15 C 3.715984 3.810017 5.598589 2.961013 5.058048 16 C 1.737811 4.232018 7.163096 2.934549 4.264950 17 C 1.714949 6.342568 9.528588 4.981527 5.922405 18 C 2.543481 6.357040 8.779957 4.077637 5.341392 19 C 8.189726 11.584496 12.253445 7.984472 9.173467 20 C 3.983259 7.641684 9.478472 4.755267 6.053145 21 C 4.700012 8.732630 10.835062 6.077781 7.046556 22 C 6.074503 9.958733 11.631945 6.965151 7.957435 23 C 6.765346 10.226372 11.213901 6.770572 8.005423 24 C 6.297209 9.317515 9.909061 5.613804 7.145497 25 C 4.981829 7.997579 8.971101 4.475645 6.121690 26 C 5.266550 2.375434 3.626658 2.358708 3.021611 27 C 6.424697 3.624940 2.348326 2.648798 3.667114 28 C 7.594727 4.078909 1.344125 4.034507 4.686438 29 C 7.841750 3.617567 2.352329 4.948076 5.160816 30 C 6.928435 2.343892 3.609727 4.798661 4.721755 31 C 5.608101 1.354903 4.068389 3.687029 3.689120 32 H 7.994278 6.931706 6.843317 4.793953 3.124786 33 H 6.784950 3.429440 5.072191 4.303358 2.136391 34 H 4.107354 4.782618 5.739361 0.977393 3.235256 35 H 2.844260 2.291428 6.230102 3.356930 4.116600 36 H 2.449201 7.253073 10.608339 6.045400 6.846026 37 H 4.424272 8.742952 11.364863 6.579636 7.295914 38 H 6.771314 10.820876 12.680471 7.986247 8.805295 39 H 7.122520 9.757408 9.747650 5.801867 7.474049 40 H 4.925762 7.377889 7.961540 3.627843 5.625443 41 H 6.561855 4.514052 2.590116 2.249199 3.779843 42 H 8.875263 4.505112 2.596590 5.992302 6.130329 43 H 7.369719 2.555279 4.509679 5.768241 5.451843 44 H 4.154736 2.315652 6.152683 3.361341 2.072819 45 H 3.493925 3.843430 6.773109 2.724637 2.043144 46 H 4.209979 4.652464 5.472929 2.626609 5.185005 47 H 3.464778 4.390633 6.573842 3.943765 5.962004 48 H 4.611189 3.469975 4.882250 3.361989 5.264101 6 7 8 9 10 6 N 0.000000 7 N 2.262875 0.000000 8 N 4.441571 6.435652 0.000000 9 N 9.183859 11.271788 7.633103 0.000000 10 C 1.321727 1.358182 5.736817 9.957039 0.000000 11 C 2.203814 1.321808 5.670648 11.346447 2.086681 12 C 2.433195 3.602928 3.376506 10.051525 3.472307 13 C 3.300470 4.419448 2.972270 10.015779 4.295620 14 C 4.609961 5.902244 2.478146 10.052634 5.731077 15 C 5.742539 6.941951 3.172653 10.365049 6.789779 16 C 4.708977 6.432061 1.304746 8.894475 5.982420 17 C 6.024084 8.037131 2.306655 7.760792 7.340238 18 C 5.238464 7.367694 1.378609 6.862937 6.544655 19 C 8.249274 10.395422 6.487260 1.163064 9.107423 20 C 5.628110 7.868424 2.462858 5.393498 6.850907 21 C 6.538021 8.792282 3.732572 4.832375 7.715817 22 C 7.264135 9.515866 4.877799 3.510128 8.333784 23 C 7.193543 9.404984 5.090138 2.592299 8.170809 24 C 6.373752 8.543813 4.252009 3.511433 7.354067 25 C 5.539932 7.737855 2.871017 4.834139 6.654115 26 C 4.033761 4.385136 4.429253 11.351389 4.667879 27 C 4.410502 4.499258 5.185514 11.517953 4.796499 28 C 5.498625 5.081132 6.535058 12.831776 5.648386 29 C 6.191083 5.538913 7.210539 13.923304 6.322365 30 C 5.929516 5.442154 6.691982 13.795939 6.224796 31 C 4.919704 4.885090 5.366956 12.576428 5.447215 32 H 2.100819 2.150900 6.355508 9.658670 1.081856 33 H 3.232641 2.148794 6.166632 12.291540 3.146614 34 H 3.247196 5.033969 1.916718 8.167366 4.388975 35 H 5.086243 6.135699 3.322265 10.948821 6.145620 36 H 6.893198 8.925589 3.350540 7.716915 8.192968 37 H 6.903041 9.111431 4.073280 5.635858 8.104693 38 H 8.093147 10.325000 5.836138 3.492077 9.130492 39 H 6.636715 8.693857 4.891991 3.494868 7.497431 40 H 5.132533 7.224792 2.524714 5.648324 6.224403 41 H 4.199326 4.564558 4.928020 10.709434 4.598701 42 H 7.139662 6.266673 8.283675 14.924780 7.149335 43 H 6.725917 6.112030 7.453351 14.709299 6.993329 44 H 3.260679 3.958119 4.089059 10.982978 4.117751 45 H 2.519287 4.186327 2.765977 9.227470 3.748316 46 H 5.644310 6.975033 2.990950 9.638829 6.676216 47 H 6.640193 7.930156 3.470088 10.544164 7.749321 48 H 6.089316 6.953962 4.179878 11.327719 6.994904 11 12 13 14 15 11 C 0.000000 12 C 2.524565 0.000000 13 C 3.388765 1.554223 0.000000 14 C 4.798777 2.544559 1.566221 0.000000 15 C 5.898194 3.919106 2.563772 1.534438 0.000000 16 C 5.452665 2.969488 2.522874 1.504266 2.481318 17 C 7.212931 4.789297 4.818569 3.915603 4.673144 18 C 6.675765 4.387633 4.271682 3.671104 4.347228 19 C 10.383880 8.973933 8.931727 8.921168 9.263580 20 C 7.392171 5.369037 5.284860 4.934025 5.478672 21 C 8.379484 6.411731 6.530157 6.146769 6.769551 22 C 9.260296 7.492306 7.597158 7.345125 7.885389 23 C 9.265070 7.684526 7.632056 7.544231 7.934374 24 C 8.381323 6.840557 6.600807 6.599563 6.872619 25 C 7.403734 5.641605 5.345211 5.237464 5.562316 26 C 3.317134 2.518117 1.524993 2.537912 2.998430 27 C 3.741882 3.586785 2.534302 3.622929 3.665011 28 C 4.408544 4.728595 3.809564 4.770507 4.656854 29 C 4.714803 5.088782 4.354173 5.125963 5.095358 30 C 4.378866 4.399513 3.851638 4.424459 4.636264 31 C 3.683400 3.113873 2.564737 3.127734 3.616362 32 H 3.131471 4.458968 5.220927 6.634595 7.640524 33 H 1.081070 2.860235 3.594273 4.874964 5.921373 34 H 4.394280 2.661277 1.923746 2.476278 3.072548 35 H 4.912054 2.737923 2.169051 1.093480 2.154570 36 H 8.130963 5.747366 5.877871 4.951786 5.672252 37 H 8.619754 6.563942 6.821755 6.313120 7.047512 38 H 10.096156 8.353170 8.558792 8.276119 8.864132 39 H 8.632776 7.298046 6.942277 7.075437 7.214465 40 H 6.856766 5.154927 4.629082 4.613519 4.790561 41 H 4.029726 3.826517 2.725396 3.862852 3.818093 42 H 5.547666 6.136988 5.438046 6.176697 6.058998 43 H 5.024648 5.080451 4.701002 5.099553 5.348802 44 H 2.722203 1.091212 2.189401 2.814671 4.226144 45 H 3.300997 1.091336 2.177555 2.731169 4.177298 46 H 6.082137 4.225621 2.786890 2.169896 1.092406 47 H 6.849157 4.711692 3.515118 2.171809 1.093040 48 H 5.881391 4.241642 2.830940 2.174930 1.092708 16 17 18 19 20 16 C 0.000000 17 C 2.433321 0.000000 18 C 2.229695 1.371871 0.000000 19 C 7.740754 6.611449 5.699879 0.000000 20 C 3.597256 2.535839 1.469538 4.230436 0.000000 21 C 4.722830 3.029006 2.502969 3.717951 1.403073 22 C 5.979348 4.406672 3.774514 2.452439 2.424829 23 C 6.327855 5.207199 4.270653 1.429236 2.801201 24 C 5.545034 4.944346 3.764555 2.452854 2.425106 25 C 4.161400 3.763885 2.486768 3.718974 1.402459 26 C 3.865336 6.248178 5.757878 10.295888 6.765829 27 C 4.872882 7.237980 6.553767 10.527726 7.370427 28 C 6.127708 8.531068 7.906742 11.862533 8.750320 29 C 6.579259 8.992338 8.555217 12.914395 9.549921 30 C 5.874876 8.222852 7.968382 12.735884 9.099138 31 C 4.533496 6.861066 6.616157 11.495571 7.771082 32 H 6.766651 7.938105 7.054418 8.902606 7.150102 33 H 5.732908 7.627681 7.224646 11.299232 8.088717 34 H 2.431060 4.181523 3.166407 7.104314 3.778835 35 H 2.119283 4.263773 4.332874 9.803785 5.702936 36 H 3.492117 1.080562 2.215685 6.607512 2.940388 37 H 4.829217 2.742011 2.729825 4.583341 2.163138 38 H 6.866913 5.070021 4.648529 2.674750 3.408171 39 H 6.187050 5.883373 4.634019 2.675891 3.408471 40 H 3.783202 4.034592 2.687245 4.593216 2.152228 41 H 4.889329 7.133893 6.273798 9.762188 6.903708 42 H 7.643478 10.059035 9.631591 13.931792 10.620129 43 H 6.520704 8.784623 8.671304 13.631088 9.876851 44 H 3.383726 5.143326 5.012084 9.889196 6.133644 45 H 2.554145 3.924888 3.538967 8.136078 4.485796 46 H 2.767143 4.797979 4.189081 8.574509 5.085189 47 H 2.690780 4.482567 4.395143 9.433938 5.581217 48 H 3.436310 5.707173 5.403769 10.242321 6.526813 21 22 23 24 25 21 C 0.000000 22 C 1.385203 0.000000 23 C 2.411816 1.402740 0.000000 24 C 2.790074 2.427806 1.401745 0.000000 25 C 2.415414 2.790016 2.411793 1.386223 0.000000 26 C 8.038707 9.080447 9.035664 7.927234 6.716379 27 C 8.702536 9.610724 9.366152 8.144283 7.059327 28 C 10.085831 10.994168 10.725085 9.481186 8.420638 29 C 10.849301 11.857316 11.714448 10.524977 9.383036 30 C 10.333154 11.441164 11.461186 10.366248 9.135302 31 C 8.979323 10.111175 10.192693 9.150227 7.887619 32 H 7.922790 8.373456 8.107641 7.346604 6.837489 33 H 9.103543 10.068832 10.130476 9.229345 8.171974 34 H 5.108961 6.003734 5.850935 4.734188 3.541331 35 H 6.804334 8.074432 8.403727 7.546532 6.171367 36 H 2.932349 4.252802 5.275532 5.288161 4.291225 37 H 1.085076 2.133079 3.389864 3.874912 3.403885 38 H 2.147336 1.084662 2.159170 3.410175 3.874649 39 H 3.874844 3.410468 2.158383 1.084778 2.148391 40 H 3.397309 3.874184 3.395172 2.143040 1.084191 41 H 8.253284 9.046855 8.671147 7.397534 6.413878 42 H 11.926506 12.923481 12.751660 11.541544 10.421505 43 H 11.064669 12.224880 12.327787 11.278527 10.014892 44 H 7.098095 8.256953 8.570631 7.793892 6.557352 45 H 5.425990 6.527673 6.827935 6.109324 4.918591 46 H 6.442098 7.429286 7.308229 6.150773 4.920425 47 H 6.779027 7.935148 8.090047 7.124703 5.812733 48 H 7.832579 8.935468 8.935617 7.822560 6.540380 26 27 28 29 30 26 C 0.000000 27 C 1.395911 0.000000 28 C 2.410304 1.386701 0.000000 29 C 2.829280 2.430473 1.386428 0.000000 30 C 2.445868 2.787276 2.383030 1.391386 0.000000 31 C 1.396727 2.380961 2.724299 2.396730 1.385629 32 H 5.638290 5.629430 6.454820 7.218834 7.226499 33 H 3.163245 3.683951 4.097674 4.094863 3.621598 34 H 3.196219 3.611385 4.996522 5.879398 5.636228 35 H 2.765113 4.043005 5.001111 5.058356 4.105295 36 H 7.302314 8.314190 9.602142 10.032830 9.218689 37 H 8.341786 9.146900 10.517369 11.167266 10.526667 38 H 10.058662 10.634531 12.020272 12.854087 12.391833 39 H 8.150273 8.182505 9.465004 10.601114 10.584260 40 H 5.897490 6.123918 7.462370 8.473587 8.317793 41 H 2.147497 1.082750 2.148322 3.405875 3.869937 42 H 3.913246 3.406977 2.148860 1.084163 2.164793 43 H 3.413056 3.871190 3.380956 2.164689 1.084449 44 H 2.742011 3.991971 4.931931 4.989353 4.054715 45 H 3.462761 4.491335 5.717433 6.141307 5.436162 46 H 3.324129 3.653953 4.733636 5.438519 5.221747 47 H 4.007963 4.727079 5.638553 5.958998 5.404777 48 H 2.666614 3.192120 3.927454 4.234301 3.845796 31 32 33 34 35 31 C 0.000000 32 H 6.485883 0.000000 33 H 3.118429 4.162490 0.000000 34 H 4.435591 5.020111 4.971539 0.000000 35 H 2.833861 7.123859 4.783827 3.479599 0.000000 36 H 7.858928 8.741172 8.550635 5.223975 5.207011 37 H 9.149342 8.377458 9.278897 5.637143 6.817704 38 H 11.045727 9.127290 10.908403 7.027130 8.943013 39 H 9.445619 7.402256 9.505454 5.022533 8.084628 40 H 7.129657 6.475935 7.586003 2.757353 5.630161 41 H 3.369531 5.288580 4.240784 3.171408 4.523046 42 H 3.390734 8.002101 4.862026 6.933426 6.065332 43 H 2.136356 8.015609 4.126209 6.557514 4.577486 44 H 2.809093 5.155181 2.682098 3.643060 2.561365 45 H 4.107627 4.597734 3.789300 2.556660 3.021118 46 H 4.247833 7.419812 6.259214 2.651604 3.062893 47 H 4.427759 8.597278 6.840042 3.881778 2.513497 48 H 3.064318 7.889438 5.745008 3.746689 2.475770 36 37 38 39 40 36 H 0.000000 37 H 2.312881 0.000000 38 H 4.712849 2.457190 0.000000 39 H 6.302130 4.959649 4.305822 0.000000 40 H 4.763120 4.300682 4.958828 2.472910 0.000000 41 H 8.210929 8.808423 10.092374 7.334099 5.433725 42 H 11.095614 12.250375 13.925597 11.576193 9.491762 43 H 9.731311 11.175093 13.144386 11.548671 9.238917 44 H 6.034501 7.109514 9.064459 8.308958 6.115165 45 H 4.830488 5.527190 7.346014 6.681129 4.607147 46 H 5.808968 6.878081 8.454571 6.377211 4.041226 47 H 5.372694 6.965362 8.864419 7.543099 5.155829 48 H 6.703284 8.112593 9.924792 8.087689 5.702719 41 42 43 44 45 41 H 0.000000 42 H 4.291289 0.000000 43 H 4.953930 2.522943 0.000000 44 H 4.477060 5.989578 4.533642 0.000000 45 H 4.567112 7.200578 6.087145 1.772236 0.000000 46 H 3.494834 6.393031 6.056472 4.767276 4.408128 47 H 4.896585 6.872469 5.984035 4.909721 4.823195 48 H 3.556775 5.130746 4.542090 4.415794 4.737550 46 47 48 46 H 0.000000 47 H 1.775401 0.000000 48 H 1.774650 1.771091 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2295882 0.0722156 0.0655257 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2349726865 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-53453.chk" B after Tr= 0.000014 0.000007 -0.000010 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40649283. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 1272. Iteration 1 A*A^-1 deviation from orthogonality is 2.94D-15 for 1330 708. Iteration 1 A^-1*A deviation from unit magnitude is 3.00D-15 for 1272. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 2797 367. Error on total polarization charges = 0.00935 SCF Done: E(RAPF) = -1794.20712089 A.U. after 4 cycles NFock= 4 Conv=0.22D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000004 0.000000219 0.000000055 2 9 0.000000214 0.000000843 0.000000409 3 9 -0.000000059 0.000000696 0.000000129 4 8 -0.000000086 0.000000165 -0.000000083 5 7 0.000000455 -0.000000123 0.000000493 6 7 0.000000281 -0.000000329 0.000000506 7 7 0.000000520 -0.000000204 0.000000626 8 7 0.000000056 -0.000000218 -0.000000058 9 7 -0.000000381 -0.000001684 -0.000000809 10 6 0.000000443 -0.000000437 0.000000451 11 6 0.000000451 0.000000148 0.000000586 12 6 0.000000362 0.000000238 0.000000320 13 6 0.000000134 0.000000165 0.000000228 14 6 -0.000000045 0.000000336 -0.000000020 15 6 -0.000000321 0.000000627 -0.000000212 16 6 -0.000000368 0.000000313 -0.000000053 17 6 -0.000000023 -0.000000103 -0.000000251 18 6 -0.000000136 -0.000000224 -0.000000155 19 6 -0.000000404 -0.000001414 -0.000000769 20 6 -0.000000239 -0.000000505 -0.000000497 21 6 -0.000000191 -0.000000776 -0.000000412 22 6 -0.000000388 -0.000000985 -0.000000457 23 6 -0.000000257 -0.000001155 -0.000000611 24 6 -0.000000345 -0.000000894 -0.000000709 25 6 -0.000000373 -0.000000567 -0.000000484 26 6 0.000000180 0.000000503 0.000000186 27 6 0.000000046 0.000000470 0.000000112 28 6 0.000000045 0.000000769 0.000000077 29 6 0.000000160 0.000000940 0.000000406 30 6 0.000000185 0.000000998 0.000000495 31 6 0.000000113 0.000000853 0.000000238 32 1 0.000000500 -0.000000662 0.000000508 33 1 0.000000551 0.000000276 0.000000756 34 1 -0.000000100 -0.000000060 -0.000000121 35 1 0.000000063 0.000000603 0.000000179 36 1 -0.000000154 -0.000000180 -0.000000214 37 1 -0.000000103 -0.000000741 -0.000000270 38 1 -0.000000234 -0.000001216 -0.000000496 39 1 -0.000000407 -0.000000960 -0.000000719 40 1 -0.000000290 -0.000000471 -0.000000462 41 1 -0.000000064 0.000000299 0.000000025 42 1 0.000000157 0.000001139 0.000000416 43 1 0.000000299 0.000001182 0.000000571 44 1 0.000000359 0.000000253 0.000000574 45 1 0.000000248 -0.000000025 0.000000308 46 1 -0.000000295 0.000000436 -0.000000326 47 1 -0.000000315 0.000000687 -0.000000303 48 1 -0.000000239 0.000000775 -0.000000164 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001684 RMS 0.000000499 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000242 RMS 0.000000048 Search for a local minimum. Step number 199 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 199 DE= -8.91D-11 DEPred=-9.69D-12 R= 9.20D+00 Trust test= 9.20D+00 RLast= 6.38D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 -1 -1 0 0 -1 0 -1 ITU= -1 -1 0 -1 0 0 0 -1 -1 0 -1 -1 0 0 -1 0 0 -1 -1 -1 ITU= -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 0 ITU= -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 -1 -1 0 -1 0 0 -1 0 ITU= -1 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 Eigenvalues --- 0.00222 0.00286 0.00302 0.00402 0.00504 Eigenvalues --- 0.00813 0.00948 0.01268 0.01473 0.01637 Eigenvalues --- 0.01795 0.01929 0.02049 0.02068 0.02079 Eigenvalues --- 0.02129 0.02143 0.02154 0.02175 0.02186 Eigenvalues --- 0.02195 0.02202 0.02213 0.02229 0.02234 Eigenvalues --- 0.02255 0.02268 0.02290 0.02305 0.02413 Eigenvalues --- 0.02476 0.02502 0.03123 0.04586 0.04694 Eigenvalues --- 0.04884 0.05088 0.05497 0.05563 0.05582 Eigenvalues --- 0.05801 0.06104 0.06284 0.06627 0.07318 Eigenvalues --- 0.07400 0.08459 0.08638 0.09900 0.12600 Eigenvalues --- 0.15078 0.15507 0.15784 0.15944 0.15959 Eigenvalues --- 0.15994 0.16001 0.16002 0.16011 0.16021 Eigenvalues --- 0.16026 0.16121 0.16191 0.16967 0.18637 Eigenvalues --- 0.19119 0.19349 0.20690 0.21998 0.22062 Eigenvalues --- 0.22355 0.22818 0.23015 0.23409 0.23760 Eigenvalues --- 0.23982 0.24477 0.24678 0.24852 0.24981 Eigenvalues --- 0.25087 0.25173 0.25808 0.26404 0.26583 Eigenvalues --- 0.27226 0.28521 0.29405 0.30088 0.31096 Eigenvalues --- 0.32188 0.33623 0.34445 0.34502 0.34532 Eigenvalues --- 0.34671 0.34741 0.34816 0.34997 0.35354 Eigenvalues --- 0.35415 0.35439 0.35466 0.35496 0.35577 Eigenvalues --- 0.35686 0.35982 0.36126 0.36543 0.37110 Eigenvalues --- 0.39627 0.40892 0.41299 0.42137 0.42340 Eigenvalues --- 0.42872 0.44216 0.45320 0.45568 0.46570 Eigenvalues --- 0.46785 0.46879 0.47225 0.47366 0.47549 Eigenvalues --- 0.47935 0.48504 0.49181 0.51298 0.51475 Eigenvalues --- 0.52637 0.53756 0.54057 0.56218 0.59269 Eigenvalues --- 0.65091 0.67583 1.26679 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 199 198 197 196 195 194 193 192 191 190 RFO step: Lambda=-2.86455680D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.21648126D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001799 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28399 -0.00000 0.00000 -0.00000 -0.00000 3.28399 R2 3.24078 -0.00000 0.00000 -0.00000 -0.00000 3.24078 R3 2.56040 0.00000 0.00000 0.00000 0.00000 2.56040 R4 2.54003 -0.00000 0.00000 -0.00000 -0.00000 2.54003 R5 2.65202 -0.00000 0.00000 -0.00000 -0.00000 2.65202 R6 1.84701 -0.00000 0.00000 -0.00000 -0.00000 1.84701 R7 2.55187 -0.00000 0.00000 -0.00000 -0.00000 2.55187 R8 2.54375 0.00000 0.00000 0.00000 0.00000 2.54375 R9 2.73198 -0.00000 0.00000 -0.00000 -0.00000 2.73198 R10 2.49770 -0.00000 0.00000 0.00000 0.00000 2.49770 R11 2.56659 0.00000 0.00000 0.00000 0.00000 2.56659 R12 2.49786 -0.00000 0.00000 -0.00000 -0.00000 2.49785 R13 2.46561 0.00000 0.00000 0.00000 0.00000 2.46561 R14 2.60519 -0.00000 0.00000 0.00000 0.00000 2.60519 R15 2.19787 0.00000 0.00000 0.00000 0.00000 2.19787 R16 2.04441 0.00000 0.00000 0.00000 0.00000 2.04441 R17 2.04293 -0.00000 0.00000 -0.00000 -0.00000 2.04293 R18 2.93706 0.00000 0.00000 0.00000 0.00000 2.93706 R19 2.06209 -0.00000 0.00000 -0.00000 -0.00000 2.06209 R20 2.06233 0.00000 0.00000 0.00000 0.00000 2.06233 R21 2.95973 0.00000 0.00000 0.00000 0.00000 2.95973 R22 2.88182 0.00000 0.00000 0.00000 0.00000 2.88182 R23 2.89967 0.00000 0.00000 0.00000 0.00000 2.89967 R24 2.84265 0.00000 0.00000 0.00000 0.00000 2.84265 R25 2.06638 -0.00000 0.00000 -0.00000 -0.00000 2.06638 R26 2.06435 0.00000 0.00000 0.00000 0.00000 2.06435 R27 2.06555 -0.00000 0.00000 -0.00000 -0.00000 2.06555 R28 2.06492 0.00000 0.00000 0.00000 0.00000 2.06492 R29 2.59246 -0.00000 0.00000 0.00000 0.00000 2.59246 R30 2.04197 -0.00000 0.00000 -0.00000 -0.00000 2.04197 R31 2.77702 -0.00000 0.00000 -0.00000 -0.00000 2.77702 R32 2.70086 0.00000 0.00000 0.00000 0.00000 2.70086 R33 2.65142 -0.00000 0.00000 0.00000 0.00000 2.65142 R34 2.65026 -0.00000 0.00000 -0.00000 -0.00000 2.65026 R35 2.61765 -0.00000 0.00000 -0.00000 -0.00000 2.61765 R36 2.05050 -0.00000 0.00000 -0.00000 -0.00000 2.05050 R37 2.65080 0.00000 0.00000 0.00000 0.00000 2.65080 R38 2.04971 0.00000 0.00000 0.00000 0.00000 2.04971 R39 2.64891 0.00000 0.00000 0.00000 0.00000 2.64891 R40 2.61958 0.00000 0.00000 0.00000 0.00000 2.61958 R41 2.04993 0.00000 0.00000 0.00000 0.00000 2.04993 R42 2.04882 -0.00000 0.00000 -0.00000 -0.00000 2.04882 R43 2.63789 0.00000 0.00000 -0.00000 -0.00000 2.63789 R44 2.63943 0.00000 0.00000 0.00000 0.00000 2.63943 R45 2.62049 0.00000 0.00000 0.00000 0.00000 2.62049 R46 2.04610 0.00000 0.00000 0.00000 0.00000 2.04610 R47 2.61997 -0.00000 0.00000 -0.00000 -0.00000 2.61997 R48 2.62934 -0.00000 0.00000 0.00000 0.00000 2.62934 R49 2.04877 -0.00000 0.00000 -0.00000 -0.00000 2.04877 R50 2.61846 -0.00000 0.00000 -0.00000 -0.00000 2.61846 R51 2.04931 -0.00000 0.00000 -0.00000 -0.00000 2.04931 A1 1.56409 -0.00000 0.00000 -0.00000 -0.00000 1.56409 A2 1.85758 -0.00000 0.00000 -0.00000 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0.00000 0.00000 0.00000 0.00000 0.00008 D104 3.14111 0.00000 0.00000 0.00000 0.00000 3.14111 D105 -0.01083 -0.00000 0.00000 -0.00000 -0.00000 -0.01083 D106 3.12856 -0.00000 0.00000 -0.00000 -0.00000 3.12856 D107 -3.13885 -0.00000 0.00000 -0.00000 -0.00000 -3.13886 D108 0.00054 -0.00000 0.00000 -0.00000 -0.00000 0.00054 D109 3.14109 0.00000 0.00000 -0.00000 -0.00000 3.14109 D110 -0.00063 -0.00000 0.00000 -0.00000 -0.00000 -0.00063 D111 0.00006 0.00000 0.00000 0.00000 0.00000 0.00006 D112 3.14153 -0.00000 0.00000 0.00000 0.00000 3.14153 D113 -3.14116 -0.00000 0.00000 -0.00000 -0.00000 -3.14116 D114 0.00016 -0.00000 0.00000 -0.00000 -0.00000 0.00016 D115 0.00055 -0.00000 0.00000 -0.00000 -0.00000 0.00055 D116 -3.14131 -0.00000 0.00000 -0.00000 -0.00000 -3.14131 D117 0.00006 0.00000 0.00000 0.00000 0.00000 0.00006 D118 -3.14080 0.00000 0.00000 0.00000 0.00000 -3.14080 D119 -3.14126 0.00000 0.00000 0.00000 0.00000 -3.14126 D120 0.00106 0.00000 0.00000 0.00000 0.00000 0.00106 D121 3.13882 0.00000 0.00000 0.00000 0.00000 3.13882 D122 -0.00061 0.00000 0.00000 0.00000 0.00000 -0.00061 D123 -0.00349 0.00000 0.00000 0.00000 0.00000 -0.00349 D124 3.14026 0.00000 0.00000 0.00000 0.00000 3.14026 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 0.000018 0.000004 NO Predicted change in Energy=-7.107380D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965006 7.977805 6.696179 2 9 0 -2.000555 10.814035 2.790446 3 9 0 2.384591 9.355875 -0.047432 4 8 0 1.084286 8.430107 4.473323 5 7 0 1.112235 11.209731 5.093614 6 7 0 2.117111 10.937276 5.953586 7 7 0 2.694600 12.634670 4.573018 8 7 0 -0.488045 7.380430 6.491699 9 7 0 3.764725 4.202469 11.976112 10 6 0 3.038856 11.816497 5.600997 11 6 0 1.474419 12.219245 4.280177 12 6 0 -0.110567 10.438700 5.111384 13 6 0 -0.053999 9.196426 4.179093 14 6 0 -1.351652 8.342117 4.377332 15 6 0 -1.365907 7.116378 3.454369 16 6 0 -1.473552 7.894171 5.808172 17 6 0 -2.183211 7.277920 8.052647 18 6 0 -0.863215 7.031636 7.771603 19 6 0 2.980868 4.684905 11.265098 20 6 0 0.124511 6.436284 8.682369 21 6 0 -0.109844 6.366560 10.063973 22 6 0 0.820459 5.791100 10.913779 23 6 0 2.016712 5.277022 10.391876 24 6 0 2.266429 5.348594 9.014411 25 6 0 1.326446 5.923439 8.173222 26 6 0 0.067773 9.647529 2.727445 27 6 0 1.184456 9.289982 1.969985 28 6 0 1.297012 9.716448 0.655299 29 6 0 0.330566 10.498859 0.042114 30 6 0 -0.788110 10.862855 0.785097 31 6 0 -0.898399 10.436319 2.098821 32 1 0 3.991817 11.872387 6.110068 33 1 0 0.826379 12.616673 3.511537 34 1 0 0.907645 7.989445 5.327673 35 1 0 -2.211412 8.975230 4.141368 36 1 0 -2.733404 7.070022 8.959113 37 1 0 -1.019838 6.780950 10.485377 38 1 0 0.631565 5.744511 11.980850 39 1 0 3.191768 4.951530 8.610888 40 1 0 1.515264 5.972362 7.106721 41 1 0 1.959306 8.679500 2.416377 42 1 0 0.452554 10.813419 -0.988216 43 1 0 -1.576568 11.472911 0.358252 44 1 0 -0.940310 11.089424 4.830621 45 1 0 -0.256495 10.114574 6.143208 46 1 0 -0.483925 6.497376 3.634077 47 1 0 -2.259252 6.513441 3.636410 48 1 0 -1.368447 7.423869 2.405820 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.922308 0.000000 3 F 8.717428 5.423033 0.000000 4 O 4.641382 4.246343 4.794274 0.000000 5 N 5.444028 3.892379 5.611241 2.848130 0.000000 6 N 5.927717 5.193825 6.211649 3.089304 1.350393 7 N 7.630552 5.341980 5.674078 4.503487 2.192111 8 N 2.556170 5.270352 7.410442 2.765481 4.379393 9 N 9.349873 12.701485 13.154009 9.019397 10.173800 10 C 7.209808 5.856602 6.195763 4.069352 2.082660 11 C 6.598134 4.033529 5.268349 3.814063 1.346097 12 C 4.088447 3.016568 5.831955 2.422651 1.445700 13 C 4.036671 2.886881 4.882178 1.403391 2.499969 14 C 2.848277 3.008266 5.879265 2.439416 3.847987 15 C 3.715979 3.810018 5.598588 2.961013 5.058047 16 C 1.737810 4.232022 7.163096 2.934549 4.264952 17 C 1.714949 6.342573 9.528588 4.981529 5.922413 18 C 2.543481 6.357044 8.779956 4.077638 5.341395 19 C 8.189727 11.584495 12.253441 7.984470 9.173459 20 C 3.983259 7.641686 9.478470 4.755267 6.053144 21 C 4.700010 8.732641 10.835069 6.077790 7.046577 22 C 6.074502 9.958742 11.631950 6.965159 7.957450 23 C 6.765347 10.226372 11.213898 6.770571 8.005416 24 C 6.297211 9.317508 9.909049 5.613793 7.145470 25 C 4.981831 7.997572 8.971089 4.475632 6.121663 26 C 5.266552 2.375434 3.626658 2.358708 3.021610 27 C 6.424698 3.624940 2.348326 2.648797 3.667112 28 C 7.594729 4.078909 1.344125 4.034505 4.686436 29 C 7.841753 3.617567 2.352329 4.948075 5.160814 30 C 6.928440 2.343892 3.609727 4.798660 4.721753 31 C 5.608106 1.354903 4.068389 3.687030 3.689119 32 H 7.994290 6.931704 6.843304 4.793951 3.124786 33 H 6.784956 3.429436 5.072188 4.303357 2.136391 34 H 4.107355 4.782620 5.739359 0.977393 3.235255 35 H 2.844261 2.291431 6.230103 3.356929 4.116600 36 H 2.449199 7.253079 10.608338 6.045403 6.846035 37 H 4.424270 8.742972 11.364877 6.579654 7.295954 38 H 6.771313 10.820890 12.680481 7.986259 8.805321 39 H 7.122522 9.757394 9.747630 5.801847 7.474005 40 H 4.925765 7.377874 7.961519 3.627815 5.625395 41 H 6.561854 4.514052 2.590116 2.249197 3.779841 42 H 8.875266 4.505112 2.596590 5.992301 6.130326 43 H 7.369725 2.555279 4.509679 5.768241 5.451842 44 H 4.154740 2.315659 6.152688 3.361341 2.072819 45 H 3.493936 3.843437 6.773107 2.724635 2.043143 46 H 4.209976 4.652464 5.472925 2.626608 5.185003 47 H 3.464770 4.390636 6.573842 3.943764 5.962005 48 H 4.611184 3.469975 4.882252 3.361990 5.264101 6 7 8 9 10 6 N 0.000000 7 N 2.262876 0.000000 8 N 4.441572 6.435651 0.000000 9 N 9.183849 11.271778 7.633103 0.000000 10 C 1.321727 1.358182 5.736817 9.957028 0.000000 11 C 2.203814 1.321808 5.670646 11.346437 2.086681 12 C 2.433194 3.602927 3.376504 10.051515 3.472307 13 C 3.300470 4.419445 2.972269 10.015775 4.295618 14 C 4.609962 5.902242 2.478146 10.052634 5.731077 15 C 5.742540 6.941947 3.172655 10.365055 6.789777 16 C 4.708980 6.432062 1.304747 8.894475 5.982423 17 C 6.024095 8.037140 2.306654 7.760793 7.340249 18 C 5.238469 7.367698 1.378609 6.862937 6.544661 19 C 8.249265 10.395414 6.487260 1.163064 9.107414 20 C 5.628112 7.868425 2.462858 5.393499 6.850909 21 C 6.538047 8.792308 3.732574 4.832375 7.715846 22 C 7.264155 9.515887 4.877801 3.510128 8.333807 23 C 7.193537 9.404978 5.090139 2.592299 8.170804 24 C 6.373721 8.543782 4.252006 3.511433 7.354034 25 C 5.539901 7.737825 2.871014 4.834140 6.654083 26 C 4.033760 4.385130 4.429253 11.351387 4.667875 27 C 4.410499 4.499250 5.185514 11.517950 4.796491 28 C 5.498621 5.081122 6.535057 12.831772 5.648377 29 C 6.191079 5.538902 7.210539 13.923300 6.322356 30 C 5.929514 5.442145 6.691983 13.795937 6.224789 31 C 4.919703 4.885083 5.366957 12.576426 5.447211 32 H 2.100819 2.150900 6.355508 9.658659 1.081856 33 H 3.232641 2.148794 6.166629 12.291531 3.146614 34 H 3.247196 5.033967 1.916718 8.167364 4.388974 35 H 5.086244 6.135697 3.322264 10.948821 6.145619 36 H 6.893210 8.925601 3.350540 7.716918 8.192982 37 H 6.903088 9.111480 4.073284 5.635858 8.104745 38 H 8.093180 10.325036 5.836140 3.492077 9.130530 39 H 6.636663 8.693803 4.891987 3.494868 7.497373 40 H 5.132476 7.224737 2.524709 5.648324 6.224344 41 H 4.199322 4.564551 4.928018 10.709430 4.598694 42 H 7.139657 6.266662 8.283675 14.924776 7.149326 43 H 6.725915 6.112022 7.453353 14.709297 6.993323 44 H 3.260679 3.958120 4.089054 10.982966 4.117751 45 H 2.519286 4.186327 2.765973 9.227457 3.748316 46 H 5.644309 6.975027 2.990954 9.638836 6.676212 47 H 6.640194 7.930153 3.470089 10.544170 7.749320 48 H 6.089317 6.953959 4.179880 11.327725 6.994902 11 12 13 14 15 11 C 0.000000 12 C 2.524565 0.000000 13 C 3.388763 1.554224 0.000000 14 C 4.798775 2.544560 1.566221 0.000000 15 C 5.898191 3.919107 2.563772 1.534438 0.000000 16 C 5.452666 2.969489 2.522874 1.504267 2.481318 17 C 7.212939 4.789302 4.818571 3.915603 4.673140 18 C 6.675768 4.387634 4.271683 3.671104 4.347228 19 C 10.383872 8.973925 8.931724 8.921169 9.263585 20 C 7.392171 5.369034 5.284860 4.934025 5.478673 21 C 8.379505 6.411744 6.530166 6.146772 6.769549 22 C 9.260313 7.492315 7.597165 7.345127 7.885389 23 C 9.265064 7.684519 7.632053 7.544231 7.934378 24 C 8.381295 6.840535 6.600795 6.599560 6.872627 25 C 7.403707 5.641582 5.345198 5.237461 5.562324 26 C 3.317130 2.518118 1.524994 2.537912 2.998430 27 C 3.741878 3.586785 2.534301 3.622929 3.665011 28 C 4.408538 4.728596 3.809564 4.770507 4.656854 29 C 4.714797 5.088783 4.354173 5.125965 5.095359 30 C 4.378860 4.399515 3.851638 4.424461 4.636265 31 C 3.683396 3.113875 2.564738 3.127736 3.616363 32 H 3.131471 4.458967 5.220925 6.634595 7.640521 33 H 1.081069 2.860235 3.594271 4.874961 5.921370 34 H 4.394279 2.661275 1.923745 2.476278 3.072548 35 H 4.912052 2.737923 2.169051 1.093480 2.154571 36 H 8.130972 5.747372 5.877873 4.951785 5.672248 37 H 8.619796 6.563971 6.821773 6.313126 7.047507 38 H 10.096185 8.353187 8.558804 8.276122 8.864130 39 H 8.632731 7.298012 6.942258 7.075433 7.214476 40 H 6.856717 5.154889 4.629058 4.613514 4.790574 41 H 4.029723 3.826516 2.725395 3.862851 3.818091 42 H 5.547659 6.136989 5.438046 6.176698 6.058999 43 H 5.024642 5.080454 4.701003 5.099555 5.348803 44 H 2.722205 1.091211 2.189402 2.814671 4.226144 45 H 3.300998 1.091336 2.177555 2.731171 4.177299 46 H 6.082133 4.225620 2.786888 2.169895 1.092406 47 H 6.849156 4.711693 3.515118 2.171810 1.093040 48 H 5.881389 4.241644 2.830941 2.174930 1.092708 16 17 18 19 20 16 C 0.000000 17 C 2.433321 0.000000 18 C 2.229695 1.371871 0.000000 19 C 7.740755 6.611450 5.699879 0.000000 20 C 3.597256 2.535839 1.469537 4.230437 0.000000 21 C 4.722832 3.029003 2.502969 3.717952 1.403073 22 C 5.979349 4.406670 3.774514 2.452439 2.424829 23 C 6.327856 5.207201 4.270654 1.429236 2.801201 24 C 5.545033 4.944349 3.764555 2.452855 2.425106 25 C 4.161399 3.763888 2.486768 3.718974 1.402459 26 C 3.865337 6.248180 5.757879 10.295886 6.765829 27 C 4.872882 7.237980 6.553767 10.527723 7.370426 28 C 6.127709 8.531068 7.906743 11.862530 8.750319 29 C 6.579260 8.992339 8.555218 12.914392 9.549921 30 C 5.874879 8.222856 7.968384 12.735882 9.099138 31 C 4.533498 6.861069 6.616159 11.495569 7.771083 32 H 6.766654 7.938118 7.054425 8.902597 7.150105 33 H 5.732908 7.627686 7.224647 11.299224 8.088716 34 H 2.431061 4.181524 3.166408 7.104312 3.778836 35 H 2.119283 4.263773 4.332874 9.803784 5.702935 36 H 3.492116 1.080562 2.215685 6.607515 2.940389 37 H 4.829220 2.742005 2.729825 4.583341 2.163138 38 H 6.866914 5.070018 4.648529 2.674751 3.408171 39 H 6.187048 5.883377 4.634019 2.675892 3.408471 40 H 3.783200 4.034597 2.687246 4.593216 2.152228 41 H 4.889328 7.133892 6.273797 9.762184 6.903706 42 H 7.643480 10.059037 9.631592 13.931789 10.620129 43 H 6.520707 8.784628 8.671308 13.631087 9.876852 44 H 3.383725 5.143327 5.012082 9.889185 6.133638 45 H 2.554147 3.924895 3.538967 8.136067 4.485791 46 H 2.767144 4.797976 4.189082 8.574515 5.085192 47 H 2.690779 4.482561 4.395141 9.433943 5.581217 48 H 3.436310 5.707170 5.403770 10.242327 6.526815 21 22 23 24 25 21 C 0.000000 22 C 1.385203 0.000000 23 C 2.411816 1.402741 0.000000 24 C 2.790073 2.427806 1.401745 0.000000 25 C 2.415414 2.790016 2.411793 1.386223 0.000000 26 C 8.038716 9.080454 9.035663 7.927224 6.716368 27 C 8.702543 9.610730 9.366149 8.144271 7.059315 28 C 10.085839 10.994174 10.725083 9.481175 8.420627 29 C 10.849310 11.857322 11.714446 10.524966 9.383026 30 C 10.333163 11.441171 11.461185 10.366239 9.135293 31 C 8.979332 10.111183 10.192693 9.150217 7.887609 32 H 7.922822 8.373482 8.107636 7.346567 6.837455 33 H 9.103561 10.068846 10.130470 9.229319 8.171949 34 H 5.108971 6.003741 5.850934 4.734177 3.541318 35 H 6.804337 8.074434 8.403727 7.546529 6.171363 36 H 2.932345 4.252800 5.275535 5.288167 4.291231 37 H 1.085076 2.133078 3.389864 3.874911 3.403885 38 H 2.147335 1.084662 2.159171 3.410175 3.874649 39 H 3.874843 3.410468 2.158384 1.084778 2.148391 40 H 3.397309 3.874184 3.395171 2.143039 1.084191 41 H 8.253290 9.046860 8.671144 7.397521 6.413864 42 H 11.926514 12.923487 12.751658 11.541534 10.421495 43 H 11.064679 12.224887 12.327786 11.278519 10.014884 44 H 7.098104 8.256958 8.570621 7.793870 6.557329 45 H 5.426004 6.527680 6.827925 6.109298 4.918565 46 H 6.442097 7.429287 7.308235 6.150784 4.920436 47 H 6.779019 7.935143 8.090051 7.124714 5.812745 48 H 7.832579 8.935469 8.935622 7.822567 6.540387 26 27 28 29 30 26 C 0.000000 27 C 1.395911 0.000000 28 C 2.410304 1.386701 0.000000 29 C 2.829280 2.430473 1.386428 0.000000 30 C 2.445868 2.787276 2.383030 1.391386 0.000000 31 C 1.396728 2.380961 2.724299 2.396730 1.385629 32 H 5.638284 5.629421 6.454809 7.218823 7.226492 33 H 3.163241 3.683948 4.097670 4.094858 3.621592 34 H 3.196218 3.611383 4.996521 5.879397 5.636228 35 H 2.765113 4.043005 5.001112 5.058358 4.105298 36 H 7.302316 8.314190 9.602143 10.032831 9.218692 37 H 8.341804 9.146916 10.517385 11.167282 10.526685 38 H 10.058674 10.634542 12.020283 12.854099 12.391845 39 H 8.150255 8.182485 9.464985 10.601096 10.584243 40 H 5.897469 6.123896 7.462350 8.473569 8.317776 41 H 2.147496 1.082750 2.148322 3.405875 3.869937 42 H 3.913246 3.406977 2.148860 1.084163 2.164793 43 H 3.413056 3.871190 3.380956 2.164689 1.084449 44 H 2.742014 3.991975 4.931936 4.989359 4.054722 45 H 3.462761 4.491334 5.717432 6.141308 5.436165 46 H 3.324127 3.653950 4.733633 5.438517 5.221745 47 H 4.007964 4.727079 5.638554 5.959000 5.404780 48 H 2.666615 3.192122 3.927456 4.234303 3.845798 31 32 33 34 35 31 C 0.000000 32 H 6.485878 0.000000 33 H 3.118424 4.162490 0.000000 34 H 4.435592 5.020109 4.971538 0.000000 35 H 2.833864 7.123858 4.783823 3.479599 0.000000 36 H 7.858931 8.741188 8.550641 5.223977 5.207010 37 H 9.149361 8.377514 9.278934 5.637160 6.817710 38 H 11.045739 9.127334 10.908429 7.027142 8.943016 39 H 9.445602 7.402192 9.505412 5.022514 8.084623 40 H 7.129639 6.475873 7.585959 2.757325 5.630156 41 H 3.369531 5.288571 4.240782 3.171405 4.523045 42 H 3.390734 8.002090 4.862021 6.933425 6.065335 43 H 2.136356 8.015602 4.126203 6.557514 4.577489 44 H 2.809099 5.155181 2.682100 3.643057 2.561364 45 H 4.107630 4.597734 3.789301 2.556657 3.021121 46 H 4.247832 7.419807 6.259209 2.651604 3.062893 47 H 4.427762 8.597276 6.840040 3.881777 2.513498 48 H 3.064319 7.889436 5.745005 3.746691 2.475770 36 37 38 39 40 36 H 0.000000 37 H 2.312868 0.000000 38 H 4.712844 2.457189 0.000000 39 H 6.302138 4.959649 4.305822 0.000000 40 H 4.763129 4.300683 4.958828 2.472909 0.000000 41 H 8.210928 8.808437 10.092383 7.334077 5.433700 42 H 11.095616 12.250391 13.925608 11.576175 9.491744 43 H 9.731316 11.175112 13.144398 11.548656 9.238902 44 H 6.034502 7.109538 9.064472 8.308925 6.115129 45 H 4.830497 5.527222 7.346031 6.681092 4.607104 46 H 5.808965 6.878076 8.454569 6.377226 4.041244 47 H 5.372687 6.965347 8.864410 7.543117 5.155851 48 H 6.703279 8.112590 9.924791 8.087699 5.702730 41 42 43 44 45 41 H 0.000000 42 H 4.291290 0.000000 43 H 4.953930 2.522943 0.000000 44 H 4.477062 5.989584 4.533649 0.000000 45 H 4.567109 7.200579 6.087149 1.772236 0.000000 46 H 3.494830 6.393029 6.056472 4.767275 4.408127 47 H 4.896583 6.872472 5.984039 4.909722 4.823197 48 H 3.556776 5.130748 4.542092 4.415796 4.737552 46 47 48 46 H 0.000000 47 H 1.775401 0.000000 48 H 1.774650 1.771091 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2295883 0.0722157 0.0655256 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2351146378 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-53453.chk" B after Tr= -0.000012 -0.000006 0.000009 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40649283. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 2572. Iteration 1 A*A^-1 deviation from orthogonality is 1.92D-15 for 3334 1988. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1521. Iteration 1 A^-1*A deviation from orthogonality is 3.33D-15 for 3642 725. Error on total polarization charges = 0.00935 SCF Done: E(RAPF) = -1794.20712089 A.U. after 3 cycles NFock= 3 Conv=0.54D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000041 0.000000254 -0.000000075 2 9 0.000000350 0.000000760 0.000000490 3 9 0.000000032 0.000000687 0.000000043 4 8 -0.000000013 0.000000001 0.000000006 5 7 0.000000189 0.000000072 0.000000376 6 7 0.000000482 -0.000000390 0.000000378 7 7 0.000000535 -0.000000219 0.000000743 8 7 -0.000000222 0.000000067 -0.000000347 9 7 -0.000000512 -0.000001619 -0.000000924 10 6 0.000000521 -0.000000312 0.000000506 11 6 0.000000618 0.000000011 0.000000645 12 6 0.000000162 -0.000000007 0.000000349 13 6 0.000000014 0.000000390 0.000000004 14 6 -0.000000057 0.000000495 0.000000068 15 6 -0.000000207 0.000000593 -0.000000211 16 6 -0.000000039 0.000000151 -0.000000144 17 6 -0.000000210 -0.000000081 -0.000000119 18 6 -0.000000181 -0.000000318 -0.000000150 19 6 -0.000000272 -0.000001478 -0.000000648 20 6 -0.000000186 -0.000000564 -0.000000316 21 6 -0.000000174 -0.000000760 -0.000000308 22 6 -0.000000164 -0.000001069 -0.000000522 23 6 -0.000000452 -0.000001059 -0.000000690 24 6 -0.000000367 -0.000000926 -0.000000584 25 6 -0.000000215 -0.000000681 -0.000000490 26 6 0.000000055 0.000000541 0.000000151 27 6 -0.000000073 0.000000551 0.000000171 28 6 0.000000048 0.000000662 0.000000330 29 6 0.000000146 0.000000995 0.000000260 30 6 0.000000173 0.000001010 0.000000457 31 6 0.000000212 0.000000693 0.000000584 32 1 0.000000468 -0.000000624 0.000000505 33 1 0.000000519 0.000000272 0.000000722 34 1 -0.000000055 -0.000000059 -0.000000096 35 1 0.000000030 0.000000586 0.000000128 36 1 -0.000000095 -0.000000202 -0.000000136 37 1 -0.000000131 -0.000000675 -0.000000282 38 1 -0.000000210 -0.000001200 -0.000000511 39 1 -0.000000438 -0.000000983 -0.000000708 40 1 -0.000000341 -0.000000462 -0.000000521 41 1 -0.000000062 0.000000337 -0.000000057 42 1 0.000000157 0.000001146 0.000000378 43 1 0.000000268 0.000001196 0.000000567 44 1 0.000000355 0.000000328 0.000000448 45 1 0.000000244 -0.000000046 0.000000307 46 1 -0.000000367 0.000000448 -0.000000355 47 1 -0.000000341 0.000000696 -0.000000289 48 1 -0.000000234 0.000000790 -0.000000132 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001619 RMS 0.000000499 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000258 RMS 0.000000049 Search for a local minimum. Step number 200 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 200 DE= 2.55D-11 DEPred=-7.11D-12 R=-3.58D+00 Trust test=-3.58D+00 RLast= 5.44D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 -1 -1 0 0 -1 0 ITU= -1 -1 -1 0 -1 0 0 0 -1 -1 0 -1 -1 0 0 -1 0 0 -1 -1 ITU= -1 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 ITU= 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 -1 -1 0 -1 0 0 -1 ITU= 0 -1 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 Eigenvalues --- 0.00222 0.00286 0.00302 0.00402 0.00504 Eigenvalues --- 0.00813 0.00948 0.01268 0.01473 0.01637 Eigenvalues --- 0.01795 0.01929 0.02049 0.02068 0.02079 Eigenvalues --- 0.02129 0.02143 0.02154 0.02175 0.02186 Eigenvalues --- 0.02195 0.02202 0.02213 0.02229 0.02234 Eigenvalues --- 0.02255 0.02268 0.02290 0.02305 0.02413 Eigenvalues --- 0.02476 0.02502 0.03123 0.04586 0.04694 Eigenvalues --- 0.04884 0.05088 0.05497 0.05563 0.05582 Eigenvalues --- 0.05801 0.06104 0.06284 0.06627 0.07318 Eigenvalues --- 0.07400 0.08459 0.08638 0.09900 0.12600 Eigenvalues --- 0.15078 0.15507 0.15784 0.15944 0.15959 Eigenvalues --- 0.15994 0.16001 0.16002 0.16011 0.16021 Eigenvalues --- 0.16026 0.16121 0.16191 0.16967 0.18637 Eigenvalues --- 0.19119 0.19349 0.20690 0.21998 0.22062 Eigenvalues --- 0.22355 0.22818 0.23015 0.23409 0.23760 Eigenvalues --- 0.23982 0.24477 0.24678 0.24852 0.24981 Eigenvalues --- 0.25087 0.25173 0.25808 0.26404 0.26583 Eigenvalues --- 0.27226 0.28521 0.29405 0.30088 0.31096 Eigenvalues --- 0.32188 0.33623 0.34445 0.34502 0.34532 Eigenvalues --- 0.34671 0.34741 0.34816 0.34997 0.35354 Eigenvalues --- 0.35415 0.35439 0.35466 0.35496 0.35577 Eigenvalues --- 0.35686 0.35982 0.36126 0.36543 0.37110 Eigenvalues --- 0.39627 0.40892 0.41299 0.42137 0.42340 Eigenvalues --- 0.42872 0.44216 0.45320 0.45568 0.46570 Eigenvalues --- 0.46785 0.46879 0.47225 0.47366 0.47549 Eigenvalues --- 0.47935 0.48504 0.49181 0.51298 0.51475 Eigenvalues --- 0.52637 0.53756 0.54057 0.56218 0.59269 Eigenvalues --- 0.65091 0.67583 1.26679 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 200 199 198 197 196 195 194 193 192 191 RFO step: Lambda=-3.08676150D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.21648122D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001893 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28399 -0.00000 0.00000 0.00000 0.00000 3.28399 R2 3.24078 0.00000 0.00000 0.00000 0.00000 3.24078 R3 2.56040 -0.00000 0.00000 -0.00000 -0.00000 2.56039 R4 2.54003 0.00000 0.00000 0.00000 0.00000 2.54003 R5 2.65202 0.00000 0.00000 0.00000 0.00000 2.65202 R6 1.84701 0.00000 0.00000 0.00000 0.00000 1.84701 R7 2.55187 0.00000 0.00000 0.00000 0.00000 2.55187 R8 2.54375 -0.00000 0.00000 -0.00000 -0.00000 2.54375 R9 2.73198 0.00000 0.00000 0.00000 0.00000 2.73198 R10 2.49770 0.00000 0.00000 -0.00000 -0.00000 2.49770 R11 2.56659 -0.00000 0.00000 -0.00000 -0.00000 2.56659 R12 2.49785 -0.00000 0.00000 0.00000 0.00000 2.49785 R13 2.46561 -0.00000 0.00000 -0.00000 -0.00000 2.46561 R14 2.60519 0.00000 0.00000 0.00000 0.00000 2.60519 R15 2.19787 -0.00000 0.00000 -0.00000 -0.00000 2.19787 R16 2.04441 -0.00000 0.00000 -0.00000 -0.00000 2.04441 R17 2.04293 0.00000 0.00000 0.00000 0.00000 2.04293 R18 2.93706 -0.00000 0.00000 -0.00000 -0.00000 2.93706 R19 2.06209 0.00000 0.00000 0.00000 0.00000 2.06209 R20 2.06233 0.00000 0.00000 0.00000 0.00000 2.06233 R21 2.95973 -0.00000 0.00000 0.00000 0.00000 2.95973 R22 2.88182 -0.00000 0.00000 -0.00000 -0.00000 2.88182 R23 2.89967 -0.00000 0.00000 -0.00000 -0.00000 2.89967 R24 2.84265 -0.00000 0.00000 -0.00000 -0.00000 2.84265 R25 2.06638 -0.00000 0.00000 -0.00000 -0.00000 2.06638 R26 2.06435 -0.00000 0.00000 -0.00000 -0.00000 2.06435 R27 2.06555 0.00000 0.00000 0.00000 0.00000 2.06555 R28 2.06492 -0.00000 0.00000 -0.00000 -0.00000 2.06492 R29 2.59246 0.00000 0.00000 0.00000 0.00000 2.59246 R30 2.04197 0.00000 0.00000 0.00000 0.00000 2.04197 R31 2.77702 0.00000 0.00000 0.00000 0.00000 2.77702 R32 2.70086 0.00000 0.00000 0.00000 0.00000 2.70086 R33 2.65142 0.00000 0.00000 -0.00000 -0.00000 2.65142 R34 2.65026 0.00000 0.00000 0.00000 0.00000 2.65026 R35 2.61765 0.00000 0.00000 0.00000 0.00000 2.61765 R36 2.05050 0.00000 0.00000 0.00000 0.00000 2.05050 R37 2.65080 -0.00000 0.00000 -0.00000 -0.00000 2.65080 R38 2.04971 -0.00000 0.00000 -0.00000 -0.00000 2.04971 R39 2.64891 -0.00000 0.00000 0.00000 0.00000 2.64891 R40 2.61958 -0.00000 0.00000 -0.00000 -0.00000 2.61958 R41 2.04993 -0.00000 0.00000 -0.00000 -0.00000 2.04993 R42 2.04882 0.00000 0.00000 0.00000 0.00000 2.04882 R43 2.63789 -0.00000 0.00000 -0.00000 -0.00000 2.63789 R44 2.63943 -0.00000 0.00000 -0.00000 -0.00000 2.63943 R45 2.62049 -0.00000 0.00000 -0.00000 -0.00000 2.62049 R46 2.04610 -0.00000 0.00000 -0.00000 -0.00000 2.04610 R47 2.61997 0.00000 0.00000 0.00000 0.00000 2.61997 R48 2.62934 0.00000 0.00000 0.00000 0.00000 2.62934 R49 2.04877 0.00000 0.00000 0.00000 0.00000 2.04877 R50 2.61846 0.00000 0.00000 0.00000 0.00000 2.61846 R51 2.04931 0.00000 0.00000 0.00000 0.00000 2.04931 A1 1.56409 0.00000 0.00000 0.00000 0.00000 1.56409 A2 1.85758 0.00000 0.00000 0.00000 0.00000 1.85758 A3 1.91338 -0.00000 0.00000 -0.00000 -0.00000 1.91338 A4 2.11061 0.00000 0.00000 0.00000 0.00000 2.11061 A5 2.25878 0.00000 0.00000 0.00000 0.00000 2.25878 A6 1.78733 0.00000 0.00000 0.00000 0.00000 1.78734 A7 1.78476 0.00000 0.00000 -0.00000 -0.00000 1.78476 A8 1.96107 0.00000 0.00000 0.00000 0.00000 1.96107 A9 2.01072 -0.00000 0.00000 -0.00000 -0.00000 2.01072 A10 2.12132 0.00000 0.00000 0.00000 0.00000 2.12132 A11 2.15113 0.00000 0.00000 -0.00000 -0.00000 2.15113 A12 1.92858 0.00000 0.00000 0.00000 0.00000 1.92858 A13 2.14607 -0.00000 0.00000 -0.00000 -0.00000 2.14607 A14 2.20848 -0.00000 0.00000 -0.00000 -0.00000 2.20848 A15 1.96939 0.00000 0.00000 0.00000 0.00000 1.96939 A16 1.89858 -0.00000 0.00000 -0.00000 -0.00000 1.89858 A17 1.85784 -0.00000 0.00000 0.00000 0.00000 1.85784 A18 1.92835 -0.00000 0.00000 -0.00000 -0.00000 1.92835 A19 1.91199 -0.00000 0.00000 0.00000 0.00000 1.91199 A20 1.89515 0.00000 0.00000 0.00000 0.00000 1.89515 A21 1.91794 0.00000 0.00000 0.00000 0.00000 1.91794 A22 1.92584 0.00000 0.00000 -0.00000 -0.00000 1.92584 A23 1.87165 0.00000 0.00000 0.00000 0.00000 1.87165 A24 1.90699 -0.00000 0.00000 -0.00000 -0.00000 1.90699 A25 1.91502 -0.00000 0.00000 -0.00000 -0.00000 1.91502 A26 1.92623 0.00000 0.00000 -0.00000 -0.00000 1.92623 A27 1.94689 0.00000 0.00000 0.00000 0.00000 1.94689 A28 1.92833 -0.00000 0.00000 -0.00000 -0.00000 1.92833 A29 1.88421 -0.00000 0.00000 0.00000 0.00000 1.88421 A30 1.91082 0.00000 0.00000 0.00000 0.00000 1.91082 A31 1.90224 -0.00000 0.00000 -0.00000 -0.00000 1.90224 A32 1.89015 0.00000 0.00000 0.00000 0.00000 1.89015 A33 1.92431 0.00000 0.00000 0.00000 0.00000 1.92431 A34 1.92629 -0.00000 0.00000 -0.00000 -0.00000 1.92629 A35 1.93096 -0.00000 0.00000 -0.00000 -0.00000 1.93095 A36 1.89643 -0.00000 0.00000 0.00000 0.00000 1.89643 A37 1.89567 -0.00000 0.00000 0.00000 0.00000 1.89567 A38 1.88930 0.00000 0.00000 0.00000 0.00000 1.88930 A39 1.98177 -0.00000 0.00000 -0.00000 -0.00000 1.98177 A40 2.14274 0.00000 0.00000 0.00000 0.00000 2.14274 A41 2.15838 0.00000 0.00000 -0.00000 -0.00000 2.15838 A42 1.92822 -0.00000 0.00000 -0.00000 -0.00000 1.92822 A43 2.10590 0.00000 0.00000 0.00000 0.00000 2.10590 A44 2.24879 -0.00000 0.00000 -0.00000 -0.00000 2.24879 A45 1.98955 -0.00000 0.00000 0.00000 0.00000 1.98955 A46 2.08860 0.00000 0.00000 0.00000 0.00000 2.08860 A47 2.20493 0.00000 0.00000 -0.00000 -0.00000 2.20493 A48 2.11548 0.00000 0.00000 0.00000 0.00000 2.11548 A49 2.09345 0.00000 0.00000 -0.00000 -0.00000 2.09345 A50 2.07426 -0.00000 0.00000 0.00000 0.00000 2.07426 A51 2.10897 -0.00000 0.00000 -0.00000 -0.00000 2.10897 A52 2.09847 -0.00000 0.00000 -0.00000 -0.00000 2.09847 A53 2.07560 0.00000 0.00000 0.00000 0.00000 2.07560 A54 2.09063 0.00000 0.00000 -0.00000 -0.00000 2.09063 A55 2.09951 0.00000 0.00000 0.00000 0.00000 2.09951 A56 2.09301 -0.00000 0.00000 -0.00000 -0.00000 2.09301 A57 2.09417 -0.00000 0.00000 -0.00000 -0.00000 2.09417 A58 2.09597 -0.00000 0.00000 -0.00000 -0.00000 2.09597 A59 2.09304 0.00000 0.00000 0.00000 0.00000 2.09304 A60 2.09057 0.00000 0.00000 -0.00000 -0.00000 2.09057 A61 2.09303 -0.00000 0.00000 -0.00000 -0.00000 2.09303 A62 2.09958 0.00000 0.00000 0.00000 0.00000 2.09958 A63 2.10886 -0.00000 0.00000 -0.00000 -0.00000 2.10886 A64 2.08274 -0.00000 0.00000 -0.00000 -0.00000 2.08274 A65 2.09156 0.00000 0.00000 0.00000 0.00000 2.09156 A66 2.09976 0.00000 0.00000 0.00000 0.00000 2.09976 A67 2.14152 -0.00000 0.00000 -0.00000 -0.00000 2.14152 A68 2.04182 0.00000 0.00000 0.00000 0.00000 2.04182 A69 2.09510 -0.00000 0.00000 -0.00000 -0.00000 2.09510 A70 2.08655 0.00000 0.00000 0.00000 0.00000 2.08655 A71 2.10154 -0.00000 0.00000 -0.00000 -0.00000 2.10154 A72 2.07013 0.00000 0.00000 0.00000 0.00000 2.07013 A73 2.07623 -0.00000 0.00000 -0.00000 -0.00000 2.07623 A74 2.13682 -0.00000 0.00000 0.00000 0.00000 2.13682 A75 2.06226 -0.00000 0.00000 -0.00000 -0.00000 2.06226 A76 2.10090 0.00000 0.00000 0.00000 0.00000 2.10090 A77 2.12003 0.00000 0.00000 0.00000 0.00000 2.12003 A78 2.08259 -0.00000 0.00000 -0.00000 -0.00000 2.08259 A79 2.11945 0.00000 0.00000 0.00000 0.00000 2.11945 A80 2.08114 0.00000 0.00000 -0.00000 -0.00000 2.08114 A81 2.08334 -0.00000 0.00000 -0.00000 -0.00000 2.08334 A82 2.05206 0.00000 0.00000 0.00000 0.00000 2.05206 A83 2.14778 0.00000 0.00000 0.00000 0.00000 2.14778 A84 3.14103 -0.00000 0.00000 0.00000 0.00000 3.14103 A85 3.14245 0.00000 0.00000 0.00000 0.00000 3.14245 D1 0.00082 0.00000 0.00000 -0.00000 -0.00000 0.00082 D2 3.11686 0.00000 0.00000 0.00000 0.00000 3.11687 D3 0.00676 -0.00000 0.00000 -0.00000 -0.00000 0.00676 D4 -3.11186 -0.00000 0.00000 0.00000 0.00000 -3.11186 D5 1.27052 -0.00000 0.00000 0.00000 0.00000 1.27053 D6 -0.83348 0.00000 0.00000 0.00000 0.00000 -0.83348 D7 -2.93207 -0.00000 0.00000 0.00000 0.00000 -2.93207 D8 0.00186 0.00000 0.00000 0.00000 0.00000 0.00187 D9 3.11518 0.00000 0.00000 0.00000 0.00000 3.11518 D10 -0.00285 -0.00000 0.00000 -0.00000 -0.00000 -0.00285 D11 -3.13384 -0.00000 0.00000 -0.00000 -0.00000 -3.13384 D12 -3.11304 -0.00000 0.00000 -0.00000 -0.00000 -3.11304 D13 0.03915 -0.00000 0.00000 -0.00000 -0.00000 0.03915 D14 -1.56341 -0.00000 0.00000 0.00000 0.00000 -1.56341 D15 2.57340 -0.00000 0.00000 0.00000 0.00000 2.57340 D16 0.53431 0.00000 0.00000 0.00000 0.00000 0.53431 D17 1.54370 -0.00000 0.00000 0.00000 0.00000 1.54370 D18 -0.60267 -0.00000 0.00000 0.00000 0.00000 -0.60267 D19 -2.64176 0.00000 0.00000 0.00000 0.00000 -2.64176 D20 -0.00034 -0.00000 0.00000 -0.00000 -0.00000 -0.00034 D21 3.13368 -0.00000 0.00000 -0.00000 -0.00000 3.13367 D22 -0.00129 0.00000 0.00000 0.00000 0.00000 -0.00129 D23 -3.13516 0.00000 0.00000 0.00000 0.00000 -3.13516 D24 0.00243 0.00000 0.00000 0.00000 0.00000 0.00243 D25 3.13295 -0.00000 0.00000 -0.00000 -0.00000 3.13295 D26 -0.00822 -0.00000 0.00000 0.00000 0.00000 -0.00822 D27 -3.12400 -0.00000 0.00000 -0.00000 -0.00000 -3.12400 D28 0.01375 -0.00000 0.00000 -0.00000 -0.00000 0.01375 D29 3.14111 -0.00000 0.00000 -0.00000 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0.00000 0.00000 3.14057 D85 0.00632 -0.00000 0.00000 0.00000 0.00000 0.00632 D86 3.13841 -0.00000 0.00000 -0.00000 -0.00000 3.13841 D87 -3.11651 -0.00000 0.00000 0.00000 0.00000 -3.11651 D88 0.01558 0.00000 0.00000 0.00000 0.00000 0.01558 D89 3.13927 0.00000 0.00000 0.00000 0.00000 3.13927 D90 0.00104 0.00000 0.00000 0.00000 0.00000 0.00104 D91 0.00714 0.00000 0.00000 0.00000 0.00000 0.00714 D92 -3.13109 0.00000 0.00000 0.00000 0.00000 -3.13109 D93 3.14085 0.00000 0.00000 -0.00000 -0.00000 3.14085 D94 0.00279 0.00000 0.00000 0.00000 0.00000 0.00279 D95 -0.00411 0.00000 0.00000 -0.00000 -0.00000 -0.00411 D96 3.14101 0.00000 0.00000 -0.00000 -0.00000 3.14101 D97 -0.00013 -0.00000 0.00000 -0.00000 -0.00000 -0.00013 D98 -3.13335 0.00000 0.00000 -0.00000 -0.00000 -3.13335 D99 3.13792 -0.00000 0.00000 -0.00000 -0.00000 3.13792 D100 0.00470 0.00000 0.00000 -0.00000 -0.00000 0.00470 D101 -3.12829 0.00000 0.00000 -0.00000 -0.00000 -3.12829 D102 0.01275 0.00000 0.00000 -0.00000 -0.00000 0.01275 D103 0.00008 -0.00000 0.00000 -0.00000 -0.00000 0.00008 D104 3.14111 -0.00000 0.00000 -0.00000 -0.00000 3.14111 D105 -0.01083 0.00000 0.00000 0.00000 0.00000 -0.01083 D106 3.12856 0.00000 0.00000 0.00000 0.00000 3.12856 D107 -3.13886 0.00000 0.00000 0.00000 0.00000 -3.13885 D108 0.00054 0.00000 0.00000 0.00000 0.00000 0.00054 D109 3.14109 -0.00000 0.00000 -0.00000 -0.00000 3.14109 D110 -0.00063 -0.00000 0.00000 0.00000 0.00000 -0.00063 D111 0.00006 -0.00000 0.00000 -0.00000 -0.00000 0.00006 D112 3.14153 0.00000 0.00000 -0.00000 -0.00000 3.14153 D113 -3.14116 0.00000 0.00000 0.00000 0.00000 -3.14116 D114 0.00016 0.00000 0.00000 0.00000 0.00000 0.00016 D115 0.00055 0.00000 0.00000 0.00000 0.00000 0.00055 D116 -3.14131 0.00000 0.00000 0.00000 0.00000 -3.14131 D117 0.00006 -0.00000 0.00000 -0.00000 -0.00000 0.00006 D118 -3.14080 -0.00000 0.00000 -0.00000 -0.00000 -3.14080 D119 -3.14126 0.00000 0.00000 -0.00000 -0.00000 -3.14126 D120 0.00106 0.00000 0.00000 -0.00000 -0.00000 0.00106 D121 3.13882 -0.00000 0.00000 -0.00000 -0.00000 3.13882 D122 -0.00061 -0.00000 0.00000 -0.00000 -0.00000 -0.00061 D123 -0.00349 -0.00000 0.00000 -0.00000 -0.00000 -0.00349 D124 3.14026 -0.00000 0.00000 -0.00000 -0.00000 3.14026 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000122 0.000006 NO RMS Displacement 0.000019 0.000004 NO Predicted change in Energy=-7.631266D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965001 7.977810 6.696178 2 9 0 -2.000557 10.814028 2.790445 3 9 0 2.384596 9.355883 -0.047431 4 8 0 1.084289 8.430111 4.473325 5 7 0 1.112227 11.209735 5.093616 6 7 0 2.117103 10.937284 5.953591 7 7 0 2.694588 12.634683 4.573029 8 7 0 -0.488042 7.380426 6.491697 9 7 0 3.764718 4.202453 11.976109 10 6 0 3.038844 11.816510 5.601008 11 6 0 1.474410 12.219253 4.280182 12 6 0 -0.110572 10.438701 5.111382 13 6 0 -0.053997 9.196426 4.179092 14 6 0 -1.351648 8.342113 4.377329 15 6 0 -1.365897 7.116374 3.454367 16 6 0 -1.473548 7.894169 5.808169 17 6 0 -2.183206 7.277926 8.052648 18 6 0 -0.863212 7.031637 7.771602 19 6 0 2.980864 4.684893 11.265095 20 6 0 0.124513 6.436283 8.682368 21 6 0 -0.109827 6.366591 10.063976 22 6 0 0.820474 5.791126 10.913782 23 6 0 2.016710 5.277014 10.391874 24 6 0 2.266413 5.348556 9.014405 25 6 0 1.326432 5.923405 8.173217 26 6 0 0.067776 9.647529 2.727445 27 6 0 1.184460 9.289987 1.969985 28 6 0 1.297015 9.716452 0.655299 29 6 0 0.330566 10.498860 0.042113 30 6 0 -0.788112 10.862852 0.785096 31 6 0 -0.898400 10.436316 2.098820 32 1 0 3.991803 11.872404 6.110083 33 1 0 0.826371 12.616678 3.511540 34 1 0 0.907649 7.989448 5.327674 35 1 0 -2.211410 8.975223 4.141363 36 1 0 -2.733398 7.070032 8.959115 37 1 0 -1.019807 6.781008 10.485383 38 1 0 0.631592 5.744561 11.980856 39 1 0 3.191739 4.951465 8.610879 40 1 0 1.515238 5.972306 7.106713 41 1 0 1.959312 8.679507 2.416377 42 1 0 0.452553 10.813420 -0.988217 43 1 0 -1.576571 11.472905 0.358251 44 1 0 -0.940315 11.089422 4.830615 45 1 0 -0.256503 10.114576 6.143206 46 1 0 -0.483915 6.497373 3.634079 47 1 0 -2.259242 6.513435 3.636406 48 1 0 -1.368434 7.423863 2.405819 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.922299 0.000000 3 F 8.717427 5.423033 0.000000 4 O 4.641379 4.246341 4.794276 0.000000 5 N 5.444018 3.892378 5.611243 2.848131 0.000000 6 N 5.927705 5.193823 6.211654 3.089305 1.350393 7 N 7.630542 5.341982 5.674088 4.503490 2.192111 8 N 2.556170 5.270349 7.410443 2.765482 4.379395 9 N 9.349873 12.701486 13.154015 9.019400 10.173811 10 C 7.209797 5.856603 6.195772 4.069355 2.082660 11 C 6.598124 4.033530 5.268354 3.814065 1.346097 12 C 4.088438 3.016564 5.831955 2.422652 1.445700 13 C 4.036668 2.886879 4.882178 1.403391 2.499969 14 C 2.848277 3.008263 5.879265 2.439416 3.847987 15 C 3.715985 3.810017 5.598589 2.961013 5.058048 16 C 1.737811 4.232017 7.163096 2.934549 4.264950 17 C 1.714949 6.342566 9.528589 4.981527 5.922404 18 C 2.543481 6.357040 8.779957 4.077637 5.341392 19 C 8.189726 11.584496 12.253446 7.984472 9.173469 20 C 3.983259 7.641683 9.478472 4.755267 6.053145 21 C 4.700012 8.732629 10.835062 6.077780 7.046556 22 C 6.074503 9.958732 11.631945 6.965151 7.957435 23 C 6.765346 10.226371 11.213902 6.770573 8.005424 24 C 6.297209 9.317515 9.909062 5.613805 7.145499 25 C 4.981829 7.997579 8.971102 4.475646 6.121692 26 C 5.266549 2.375434 3.626658 2.358708 3.021611 27 C 6.424697 3.624939 2.348326 2.648798 3.667114 28 C 7.594727 4.078909 1.344125 4.034507 4.686437 29 C 7.841749 3.617567 2.352329 4.948076 5.160816 30 C 6.928434 2.343892 3.609727 4.798661 4.721754 31 C 5.608100 1.354903 4.068389 3.687029 3.689119 32 H 7.994278 6.931705 6.843316 4.793954 3.124786 33 H 6.784948 3.429439 5.072191 4.303358 2.136391 34 H 4.107354 4.782618 5.739361 0.977393 3.235257 35 H 2.844260 2.291428 6.230101 3.356930 4.116600 36 H 2.449201 7.253072 10.608339 6.045401 6.846025 37 H 4.424272 8.742950 11.364863 6.579636 7.295913 38 H 6.771315 10.820875 12.680471 7.986247 8.805294 39 H 7.122520 9.757408 9.747651 5.801868 7.474052 40 H 4.925762 7.377889 7.961542 3.627844 5.625446 41 H 6.561854 4.514052 2.590116 2.249199 3.779843 42 H 8.875262 4.505112 2.596590 5.992302 6.130328 43 H 7.369718 2.555279 4.509679 5.768241 5.451842 44 H 4.154733 2.315652 6.152684 3.361341 2.072819 45 H 3.493924 3.843430 6.773108 2.724637 2.043143 46 H 4.209980 4.652465 5.472929 2.626609 5.185005 47 H 3.464779 4.390633 6.573842 3.943765 5.962005 48 H 4.611190 3.469976 4.882250 3.361989 5.264101 6 7 8 9 10 6 N 0.000000 7 N 2.262875 0.000000 8 N 4.441573 6.435653 0.000000 9 N 9.183862 11.271792 7.633103 0.000000 10 C 1.321727 1.358182 5.736819 9.957042 0.000000 11 C 2.203814 1.321808 5.670649 11.346449 2.086681 12 C 2.433195 3.602928 3.376506 10.051525 3.472307 13 C 3.300470 4.419448 2.972270 10.015779 4.295620 14 C 4.609961 5.902244 2.478146 10.052634 5.731077 15 C 5.742539 6.941951 3.172652 10.365049 6.789779 16 C 4.708978 6.432061 1.304747 8.894475 5.982421 17 C 6.024084 8.037130 2.306655 7.760792 7.340238 18 C 5.238465 7.367695 1.378609 6.862937 6.544656 19 C 8.249276 10.395425 6.487260 1.163064 9.107426 20 C 5.628112 7.868425 2.462858 5.393499 6.850909 21 C 6.538021 8.792282 3.732572 4.832375 7.715818 22 C 7.264136 9.515867 4.877799 3.510128 8.333786 23 C 7.193545 9.404986 5.090138 2.592299 8.170812 24 C 6.373755 8.543817 4.252009 3.511433 7.354071 25 C 5.539935 7.737858 2.871017 4.834140 6.654119 26 C 4.033761 4.385135 4.429253 11.351390 4.667879 27 C 4.410502 4.499258 5.185515 11.517954 4.796498 28 C 5.498624 5.081130 6.535058 12.831776 5.648384 29 C 6.191082 5.538911 7.210539 13.923304 6.322364 30 C 5.929515 5.442152 6.691982 13.795940 6.224794 31 C 4.919703 4.885088 5.366956 12.576429 5.447214 32 H 2.100819 2.150900 6.355510 9.658674 1.081856 33 H 3.232641 2.148794 6.166632 12.291542 3.146614 34 H 3.247197 5.033970 1.916719 8.167366 4.388976 35 H 5.086244 6.135699 3.322265 10.948822 6.145620 36 H 6.893197 8.925589 3.350541 7.716915 8.192968 37 H 6.903040 9.111431 4.073280 5.635858 8.104693 38 H 8.093147 10.325000 5.836138 3.492077 9.130492 39 H 6.636719 8.693861 4.891991 3.494868 7.497436 40 H 5.132537 7.224797 2.524714 5.648324 6.224407 41 H 4.199325 4.564558 4.928020 10.709434 4.598701 42 H 7.139661 6.266672 8.283675 14.924780 7.149334 43 H 6.725916 6.112028 7.453351 14.709299 6.993327 44 H 3.260679 3.958119 4.089058 10.982977 4.117751 45 H 2.519287 4.186327 2.765977 9.227469 3.748316 46 H 5.644310 6.975033 2.990949 9.638828 6.676216 47 H 6.640194 7.930156 3.470087 10.544163 7.749321 48 H 6.089316 6.953962 4.179878 11.327718 6.994904 11 12 13 14 15 11 C 0.000000 12 C 2.524565 0.000000 13 C 3.388765 1.554223 0.000000 14 C 4.798777 2.544559 1.566221 0.000000 15 C 5.898194 3.919106 2.563772 1.534438 0.000000 16 C 5.452665 2.969488 2.522874 1.504266 2.481318 17 C 7.212930 4.789296 4.818569 3.915603 4.673144 18 C 6.675766 4.387633 4.271682 3.671104 4.347228 19 C 10.383882 8.973933 8.931727 8.921168 9.263579 20 C 7.392172 5.369037 5.284860 4.934025 5.478671 21 C 8.379483 6.411730 6.530157 6.146769 6.769551 22 C 9.260296 7.492305 7.597158 7.345125 7.885389 23 C 9.265072 7.684526 7.632056 7.544231 7.934373 24 C 8.381325 6.840557 6.600807 6.599562 6.872618 25 C 7.403737 5.641605 5.345211 5.237464 5.562315 26 C 3.317133 2.518117 1.524993 2.537912 2.998430 27 C 3.741882 3.586785 2.534302 3.622929 3.665011 28 C 4.408543 4.728595 3.809564 4.770507 4.656854 29 C 4.714802 5.088782 4.354173 5.125963 5.095359 30 C 4.378864 4.399513 3.851637 4.424459 4.636264 31 C 3.683399 3.113873 2.564737 3.127734 3.616363 32 H 3.131471 4.458968 5.220927 6.634596 7.640524 33 H 1.081069 2.860235 3.594273 4.874963 5.921373 34 H 4.394281 2.661277 1.923746 2.476278 3.072547 35 H 4.912053 2.737923 2.169051 1.093480 2.154570 36 H 8.130962 5.747364 5.877870 4.951786 5.672253 37 H 8.619753 6.563940 6.821754 6.313120 7.047512 38 H 10.096155 8.353169 8.558792 8.276119 8.864132 39 H 8.632780 7.298047 6.942278 7.075437 7.214464 40 H 6.856769 5.154928 4.629083 4.613519 4.790559 41 H 4.029726 3.826517 2.725396 3.862852 3.818092 42 H 5.547664 6.136988 5.438046 6.176697 6.058999 43 H 5.024646 5.080451 4.701002 5.099553 5.348802 44 H 2.722204 1.091211 2.189401 2.814671 4.226144 45 H 3.300997 1.091336 2.177556 2.731169 4.177298 46 H 6.082137 4.225621 2.786890 2.169896 1.092406 47 H 6.849157 4.711692 3.515118 2.171809 1.093040 48 H 5.881391 4.241642 2.830940 2.174930 1.092708 16 17 18 19 20 16 C 0.000000 17 C 2.433321 0.000000 18 C 2.229695 1.371871 0.000000 19 C 7.740755 6.611449 5.699879 0.000000 20 C 3.597256 2.535839 1.469538 4.230436 0.000000 21 C 4.722830 3.029006 2.502969 3.717952 1.403073 22 C 5.979348 4.406672 3.774514 2.452439 2.424829 23 C 6.327855 5.207200 4.270653 1.429236 2.801201 24 C 5.545034 4.944346 3.764555 2.452855 2.425106 25 C 4.161400 3.763885 2.486768 3.718974 1.402459 26 C 3.865335 6.248178 5.757878 10.295889 6.765829 27 C 4.872882 7.237980 6.553767 10.527727 7.370428 28 C 6.127708 8.531068 7.906742 11.862534 8.750320 29 C 6.579259 8.992337 8.555217 12.914396 9.549921 30 C 5.874876 8.222852 7.968382 12.735884 9.099137 31 C 4.533495 6.861065 6.616157 11.495571 7.771082 32 H 6.766652 7.938106 7.054420 8.902610 7.150105 33 H 5.732908 7.627679 7.224645 11.299233 8.088717 34 H 2.431060 4.181523 3.166407 7.104314 3.778836 35 H 2.119283 4.263773 4.332874 9.803785 5.702936 36 H 3.492117 1.080562 2.215685 6.607513 2.940388 37 H 4.829217 2.742011 2.729825 4.583342 2.163138 38 H 6.866913 5.070022 4.648529 2.674750 3.408171 39 H 6.187050 5.883373 4.634019 2.675892 3.408471 40 H 3.783202 4.034592 2.687245 4.593217 2.152228 41 H 4.889330 7.133894 6.273799 9.762189 6.903708 42 H 7.643478 10.059034 9.631591 13.931793 10.620129 43 H 6.520704 8.784623 8.671304 13.631089 9.876851 44 H 3.383725 5.143324 5.012083 9.889195 6.133642 45 H 2.554145 3.924887 3.538966 8.136077 4.485795 46 H 2.767143 4.797979 4.189081 8.574508 5.085188 47 H 2.690780 4.482568 4.395143 9.433937 5.581216 48 H 3.436310 5.707174 5.403769 10.242321 6.526812 21 22 23 24 25 21 C 0.000000 22 C 1.385203 0.000000 23 C 2.411816 1.402741 0.000000 24 C 2.790074 2.427806 1.401745 0.000000 25 C 2.415414 2.790016 2.411793 1.386223 0.000000 26 C 8.038706 9.080447 9.035664 7.927235 6.716380 27 C 8.702535 9.610724 9.366152 8.144284 7.059328 28 C 10.085831 10.994168 10.725085 9.481187 8.420639 29 C 10.849301 11.857316 11.714448 10.524978 9.383037 30 C 10.333153 11.441164 11.461186 10.366249 9.135303 31 C 8.979322 10.111175 10.192693 9.150227 7.887619 32 H 7.922792 8.373458 8.107645 7.346608 6.837493 33 H 9.103542 10.068832 10.130477 9.229347 8.171976 34 H 5.108961 6.003734 5.850935 4.734188 3.541331 35 H 6.804334 8.074432 8.403728 7.546532 6.171367 36 H 2.932349 4.252802 5.275532 5.288161 4.291225 37 H 1.085076 2.133079 3.389864 3.874912 3.403885 38 H 2.147336 1.084662 2.159171 3.410175 3.874649 39 H 3.874844 3.410468 2.158383 1.084778 2.148391 40 H 3.397309 3.874184 3.395172 2.143040 1.084191 41 H 8.253284 9.046855 8.671148 7.397535 6.413879 42 H 11.926506 12.923481 12.751660 11.541545 10.421505 43 H 11.064669 12.224879 12.327787 11.278528 10.014892 44 H 7.098093 8.256951 8.570630 7.793892 6.557352 45 H 5.425988 6.527671 6.827934 6.109324 4.918591 46 H 6.442098 7.429286 7.308228 6.150772 4.920423 47 H 6.779027 7.935148 8.090046 7.124701 5.812731 48 H 7.832579 8.935468 8.935616 7.822559 6.540379 26 27 28 29 30 26 C 0.000000 27 C 1.395910 0.000000 28 C 2.410304 1.386701 0.000000 29 C 2.829280 2.430473 1.386428 0.000000 30 C 2.445868 2.787276 2.383030 1.391386 0.000000 31 C 1.396727 2.380960 2.724299 2.396730 1.385629 32 H 5.638289 5.629429 6.454818 7.218832 7.226498 33 H 3.163245 3.683951 4.097673 4.094863 3.621596 34 H 3.196219 3.611385 4.996522 5.879398 5.636228 35 H 2.765112 4.043005 5.001110 5.058355 4.105295 36 H 7.302314 8.314190 9.602142 10.032829 9.218688 37 H 8.341786 9.146899 10.517369 11.167265 10.526666 38 H 10.058662 10.634531 12.020272 12.854087 12.391832 39 H 8.150274 8.182506 9.465005 10.601115 10.584261 40 H 5.897491 6.123919 7.462371 8.473588 8.317794 41 H 2.147496 1.082750 2.148322 3.405875 3.869937 42 H 3.913246 3.406977 2.148860 1.084163 2.164794 43 H 3.413056 3.871190 3.380956 2.164690 1.084449 44 H 2.742011 3.991972 4.931932 4.989354 4.054716 45 H 3.462761 4.491335 5.717433 6.141307 5.436163 46 H 3.324129 3.653953 4.733636 5.438519 5.221747 47 H 4.007963 4.727079 5.638553 5.958998 5.404777 48 H 2.666614 3.192120 3.927455 4.234301 3.845797 31 32 33 34 35 31 C 0.000000 32 H 6.485881 0.000000 33 H 3.118428 4.162490 0.000000 34 H 4.435591 5.020112 4.971540 0.000000 35 H 2.833861 7.123859 4.783826 3.479599 0.000000 36 H 7.858927 8.741172 8.550633 5.223975 5.207011 37 H 9.149341 8.377458 9.278896 5.637143 6.817704 38 H 11.045726 9.127292 10.908402 7.027130 8.943013 39 H 9.445619 7.402262 9.505457 5.022533 8.084628 40 H 7.129658 6.475940 7.586006 2.757355 5.630161 41 H 3.369530 5.288579 4.240784 3.171407 4.523046 42 H 3.390734 8.002099 4.862025 6.933426 6.065332 43 H 2.136356 8.015608 4.126207 6.557514 4.577485 44 H 2.809093 5.155181 2.682098 3.643059 2.561365 45 H 4.107627 4.597734 3.789300 2.556660 3.021119 46 H 4.247833 7.419812 6.259214 2.651603 3.062893 47 H 4.427759 8.597278 6.840042 3.881777 2.513497 48 H 3.064319 7.889438 5.745008 3.746689 2.475770 36 37 38 39 40 36 H 0.000000 37 H 2.312882 0.000000 38 H 4.712850 2.457190 0.000000 39 H 6.302130 4.959649 4.305822 0.000000 40 H 4.763120 4.300683 4.958828 2.472911 0.000000 41 H 8.210929 8.808423 10.092374 7.334100 5.433727 42 H 11.095614 12.250375 13.925596 11.576195 9.491763 43 H 9.731311 11.175092 13.144385 11.548672 9.238918 44 H 6.034498 7.109512 9.064457 8.308958 6.115165 45 H 4.830487 5.527188 7.346013 6.681130 4.607148 46 H 5.808969 6.878081 8.454571 6.377209 4.041224 47 H 5.372695 6.965363 8.864419 7.543098 5.155827 48 H 6.703284 8.112593 9.924792 8.087688 5.702717 41 42 43 44 45 41 H 0.000000 42 H 4.291289 0.000000 43 H 4.953930 2.522943 0.000000 44 H 4.477061 5.989579 4.533643 0.000000 45 H 4.567112 7.200578 6.087146 1.772236 0.000000 46 H 3.494834 6.393031 6.056473 4.767275 4.408127 47 H 4.896584 6.872469 5.984035 4.909721 4.823196 48 H 3.556775 5.130747 4.542091 4.415795 4.737550 46 47 48 46 H 0.000000 47 H 1.775401 0.000000 48 H 1.774650 1.771091 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2295883 0.0722156 0.0655257 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2349688462 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-53453.chk" B after Tr= 0.000012 0.000006 -0.000009 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40649283. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2936. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 2251 835. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 2656. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2458 1406. Error on total polarization charges = 0.00935 SCF Done: E(RAPF) = -1794.20712089 A.U. after 4 cycles NFock= 4 Conv=0.22D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000053 0.000000224 0.000000067 2 9 0.000000165 0.000000859 0.000000446 3 9 -0.000000087 0.000000702 0.000000154 4 8 -0.000000064 0.000000144 -0.000000074 5 7 0.000000497 -0.000000133 0.000000520 6 7 0.000000250 -0.000000321 0.000000451 7 7 0.000000554 -0.000000167 0.000000615 8 7 0.000000035 -0.000000213 -0.000000052 9 7 -0.000000382 -0.000001682 -0.000000811 10 6 0.000000428 -0.000000464 0.000000484 11 6 0.000000422 0.000000107 0.000000605 12 6 0.000000375 0.000000247 0.000000340 13 6 0.000000120 0.000000159 0.000000275 14 6 -0.000000052 0.000000345 -0.000000023 15 6 -0.000000307 0.000000624 -0.000000204 16 6 -0.000000267 0.000000274 0.000000001 17 6 -0.000000012 -0.000000116 -0.000000229 18 6 -0.000000160 -0.000000194 -0.000000230 19 6 -0.000000448 -0.000001389 -0.000000808 20 6 -0.000000224 -0.000000522 -0.000000453 21 6 -0.000000199 -0.000000764 -0.000000451 22 6 -0.000000368 -0.000000998 -0.000000461 23 6 -0.000000236 -0.000001168 -0.000000590 24 6 -0.000000338 -0.000000899 -0.000000687 25 6 -0.000000404 -0.000000554 -0.000000492 26 6 0.000000126 0.000000508 0.000000255 27 6 0.000000112 0.000000453 0.000000057 28 6 0.000000028 0.000000802 0.000000017 29 6 0.000000134 0.000000935 0.000000459 30 6 0.000000245 0.000000977 0.000000454 31 6 0.000000135 0.000000880 0.000000140 32 1 0.000000515 -0.000000656 0.000000511 33 1 0.000000537 0.000000287 0.000000731 34 1 -0.000000109 -0.000000050 -0.000000130 35 1 0.000000044 0.000000609 0.000000168 36 1 -0.000000138 -0.000000176 -0.000000234 37 1 -0.000000093 -0.000000745 -0.000000273 38 1 -0.000000230 -0.000001220 -0.000000490 39 1 -0.000000401 -0.000000962 -0.000000717 40 1 -0.000000292 -0.000000469 -0.000000451 41 1 -0.000000051 0.000000288 0.000000035 42 1 0.000000154 0.000001130 0.000000441 43 1 0.000000310 0.000001171 0.000000585 44 1 0.000000344 0.000000263 0.000000557 45 1 0.000000245 -0.000000033 0.000000294 46 1 -0.000000297 0.000000436 -0.000000327 47 1 -0.000000321 0.000000689 -0.000000300 48 1 -0.000000239 0.000000782 -0.000000177 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001682 RMS 0.000000499 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000279 RMS 0.000000051 Search for a local minimum. Step number 201 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 201 DE= -1.09D-11 DEPred=-7.63D-12 R= 1.43D+00 Trust test= 1.43D+00 RLast= 5.55D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 -1 -1 0 0 -1 ITU= 0 -1 -1 -1 0 -1 0 0 0 -1 -1 0 -1 -1 0 0 -1 0 0 -1 ITU= -1 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 ITU= 0 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 -1 -1 0 -1 0 0 ITU= -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 Eigenvalues --- 0.00222 0.00286 0.00302 0.00402 0.00504 Eigenvalues --- 0.00813 0.00948 0.01268 0.01473 0.01637 Eigenvalues --- 0.01795 0.01929 0.02049 0.02068 0.02079 Eigenvalues --- 0.02129 0.02143 0.02154 0.02175 0.02186 Eigenvalues --- 0.02195 0.02202 0.02213 0.02229 0.02234 Eigenvalues --- 0.02255 0.02268 0.02290 0.02305 0.02413 Eigenvalues --- 0.02476 0.02502 0.03123 0.04586 0.04694 Eigenvalues --- 0.04884 0.05088 0.05497 0.05563 0.05582 Eigenvalues --- 0.05801 0.06104 0.06284 0.06627 0.07318 Eigenvalues --- 0.07400 0.08459 0.08638 0.09900 0.12600 Eigenvalues --- 0.15078 0.15507 0.15784 0.15944 0.15959 Eigenvalues --- 0.15994 0.16001 0.16002 0.16011 0.16021 Eigenvalues --- 0.16026 0.16121 0.16191 0.16967 0.18637 Eigenvalues --- 0.19119 0.19349 0.20690 0.21998 0.22062 Eigenvalues --- 0.22355 0.22818 0.23015 0.23409 0.23760 Eigenvalues --- 0.23982 0.24477 0.24678 0.24852 0.24981 Eigenvalues --- 0.25087 0.25173 0.25808 0.26404 0.26583 Eigenvalues --- 0.27226 0.28521 0.29405 0.30088 0.31096 Eigenvalues --- 0.32188 0.33623 0.34445 0.34502 0.34532 Eigenvalues --- 0.34671 0.34741 0.34816 0.34997 0.35354 Eigenvalues --- 0.35415 0.35439 0.35466 0.35496 0.35577 Eigenvalues --- 0.35686 0.35982 0.36126 0.36543 0.37110 Eigenvalues --- 0.39627 0.40892 0.41299 0.42137 0.42340 Eigenvalues --- 0.42872 0.44216 0.45320 0.45568 0.46570 Eigenvalues --- 0.46785 0.46879 0.47225 0.47366 0.47549 Eigenvalues --- 0.47935 0.48504 0.49181 0.51298 0.51475 Eigenvalues --- 0.52637 0.53756 0.54057 0.56218 0.59269 Eigenvalues --- 0.65091 0.67583 1.26679 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 201 200 199 198 197 196 195 194 193 192 RFO step: Lambda=-3.12933175D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.21648126D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001835 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28399 -0.00000 0.00000 -0.00000 -0.00000 3.28399 R2 3.24078 -0.00000 0.00000 -0.00000 -0.00000 3.24078 R3 2.56039 0.00000 0.00000 0.00000 0.00000 2.56040 R4 2.54003 -0.00000 0.00000 -0.00000 -0.00000 2.54003 R5 2.65202 -0.00000 0.00000 -0.00000 -0.00000 2.65202 R6 1.84701 -0.00000 0.00000 -0.00000 -0.00000 1.84701 R7 2.55187 -0.00000 0.00000 -0.00000 -0.00000 2.55187 R8 2.54375 0.00000 0.00000 0.00000 0.00000 2.54375 R9 2.73198 -0.00000 0.00000 -0.00000 -0.00000 2.73198 R10 2.49770 -0.00000 0.00000 0.00000 0.00000 2.49770 R11 2.56659 0.00000 0.00000 0.00000 0.00000 2.56659 R12 2.49785 -0.00000 0.00000 -0.00000 -0.00000 2.49785 R13 2.46561 0.00000 0.00000 0.00000 0.00000 2.46561 R14 2.60519 -0.00000 0.00000 -0.00000 -0.00000 2.60519 R15 2.19787 0.00000 0.00000 0.00000 0.00000 2.19787 R16 2.04441 0.00000 0.00000 0.00000 0.00000 2.04441 R17 2.04293 -0.00000 0.00000 -0.00000 -0.00000 2.04293 R18 2.93706 0.00000 0.00000 0.00000 0.00000 2.93706 R19 2.06209 -0.00000 0.00000 -0.00000 -0.00000 2.06209 R20 2.06233 -0.00000 0.00000 -0.00000 -0.00000 2.06233 R21 2.95973 0.00000 0.00000 -0.00000 -0.00000 2.95973 R22 2.88182 0.00000 0.00000 0.00000 0.00000 2.88182 R23 2.89967 0.00000 0.00000 0.00000 0.00000 2.89967 R24 2.84265 0.00000 0.00000 0.00000 0.00000 2.84265 R25 2.06638 -0.00000 0.00000 -0.00000 -0.00000 2.06638 R26 2.06435 0.00000 0.00000 0.00000 0.00000 2.06435 R27 2.06555 -0.00000 0.00000 -0.00000 -0.00000 2.06555 R28 2.06492 0.00000 0.00000 0.00000 0.00000 2.06492 R29 2.59246 -0.00000 0.00000 -0.00000 -0.00000 2.59246 R30 2.04197 -0.00000 0.00000 -0.00000 -0.00000 2.04197 R31 2.77702 -0.00000 0.00000 -0.00000 -0.00000 2.77702 R32 2.70086 0.00000 0.00000 -0.00000 -0.00000 2.70086 R33 2.65142 -0.00000 0.00000 0.00000 0.00000 2.65142 R34 2.65026 -0.00000 0.00000 -0.00000 -0.00000 2.65026 R35 2.61765 -0.00000 0.00000 -0.00000 -0.00000 2.61765 R36 2.05050 -0.00000 0.00000 -0.00000 -0.00000 2.05050 R37 2.65080 0.00000 0.00000 0.00000 0.00000 2.65080 R38 2.04971 0.00000 0.00000 0.00000 0.00000 2.04971 R39 2.64891 0.00000 0.00000 0.00000 0.00000 2.64891 R40 2.61958 0.00000 0.00000 0.00000 0.00000 2.61958 R41 2.04993 0.00000 0.00000 0.00000 0.00000 2.04993 R42 2.04882 -0.00000 0.00000 -0.00000 -0.00000 2.04882 R43 2.63789 0.00000 0.00000 0.00000 0.00000 2.63789 R44 2.63943 0.00000 0.00000 0.00000 0.00000 2.63943 R45 2.62049 0.00000 0.00000 0.00000 0.00000 2.62049 R46 2.04610 0.00000 0.00000 0.00000 0.00000 2.04610 R47 2.61997 -0.00000 0.00000 -0.00000 -0.00000 2.61997 R48 2.62934 -0.00000 0.00000 -0.00000 -0.00000 2.62934 R49 2.04877 -0.00000 0.00000 -0.00000 -0.00000 2.04877 R50 2.61846 -0.00000 0.00000 -0.00000 -0.00000 2.61846 R51 2.04931 -0.00000 0.00000 -0.00000 -0.00000 2.04931 A1 1.56409 -0.00000 0.00000 -0.00000 -0.00000 1.56409 A2 1.85758 -0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000118 0.000006 NO RMS Displacement 0.000018 0.000004 NO Predicted change in Energy=-7.378382D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965005 7.977806 6.696179 2 9 0 -2.000555 10.814035 2.790446 3 9 0 2.384592 9.355875 -0.047431 4 8 0 1.084286 8.430108 4.473324 5 7 0 1.112234 11.209731 5.093614 6 7 0 2.117111 10.937276 5.953586 7 7 0 2.694599 12.634670 4.573018 8 7 0 -0.488045 7.380429 6.491699 9 7 0 3.764725 4.202468 11.976112 10 6 0 3.038855 11.816498 5.600997 11 6 0 1.474418 12.219246 4.280177 12 6 0 -0.110568 10.438700 5.111384 13 6 0 -0.053999 9.196426 4.179093 14 6 0 -1.351652 8.342117 4.377332 15 6 0 -1.365907 7.116378 3.454369 16 6 0 -1.473552 7.894171 5.808172 17 6 0 -2.183211 7.277921 8.052647 18 6 0 -0.863215 7.031636 7.771603 19 6 0 2.980868 4.684905 11.265097 20 6 0 0.124511 6.436284 8.682369 21 6 0 -0.109843 6.366561 10.063973 22 6 0 0.820460 5.791101 10.913779 23 6 0 2.016712 5.277021 10.391876 24 6 0 2.266429 5.348593 9.014411 25 6 0 1.326446 5.923438 8.173222 26 6 0 0.067773 9.647529 2.727445 27 6 0 1.184456 9.289982 1.969985 28 6 0 1.297013 9.716448 0.655299 29 6 0 0.330567 10.498859 0.042114 30 6 0 -0.788110 10.862855 0.785097 31 6 0 -0.898399 10.436319 2.098821 32 1 0 3.991816 11.872388 6.110068 33 1 0 0.826378 12.616673 3.511537 34 1 0 0.907645 7.989445 5.327673 35 1 0 -2.211412 8.975230 4.141368 36 1 0 -2.733404 7.070024 8.959113 37 1 0 -1.019837 6.780952 10.485378 38 1 0 0.631566 5.744513 11.980850 39 1 0 3.191767 4.951528 8.610887 40 1 0 1.515263 5.972360 7.106721 41 1 0 1.959306 8.679500 2.416377 42 1 0 0.452554 10.813419 -0.988216 43 1 0 -1.576567 11.472911 0.358252 44 1 0 -0.940311 11.089424 4.830622 45 1 0 -0.256495 10.114574 6.143208 46 1 0 -0.483925 6.497376 3.634078 47 1 0 -2.259252 6.513441 3.636410 48 1 0 -1.368446 7.423869 2.405820 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.922308 0.000000 3 F 8.717428 5.423033 0.000000 4 O 4.641381 4.246343 4.794274 0.000000 5 N 5.444027 3.892379 5.611241 2.848130 0.000000 6 N 5.927716 5.193825 6.211649 3.089304 1.350393 7 N 7.630552 5.341980 5.674078 4.503487 2.192111 8 N 2.556170 5.270352 7.410442 2.765481 4.379393 9 N 9.349873 12.701485 13.154009 9.019397 10.173800 10 C 7.209807 5.856602 6.195762 4.069352 2.082660 11 C 6.598133 4.033529 5.268349 3.814063 1.346097 12 C 4.088446 3.016568 5.831955 2.422651 1.445700 13 C 4.036671 2.886881 4.882178 1.403391 2.499969 14 C 2.848277 3.008266 5.879265 2.439416 3.847987 15 C 3.715980 3.810018 5.598588 2.961013 5.058047 16 C 1.737810 4.232022 7.163096 2.934550 4.264952 17 C 1.714949 6.342573 9.528588 4.981528 5.922412 18 C 2.543481 6.357044 8.779956 4.077638 5.341395 19 C 8.189727 11.584496 12.253441 7.984470 9.173459 20 C 3.983259 7.641686 9.478470 4.755267 6.053144 21 C 4.700010 8.732641 10.835068 6.077790 7.046576 22 C 6.074502 9.958742 11.631950 6.965158 7.957450 23 C 6.765347 10.226372 11.213898 6.770571 8.005417 24 C 6.297211 9.317508 9.909049 5.613793 7.145471 25 C 4.981831 7.997572 8.971089 4.475632 6.121664 26 C 5.266552 2.375434 3.626658 2.358708 3.021610 27 C 6.424698 3.624940 2.348326 2.648797 3.667112 28 C 7.594729 4.078909 1.344125 4.034505 4.686436 29 C 7.841753 3.617567 2.352329 4.948075 5.160814 30 C 6.928440 2.343892 3.609727 4.798660 4.721753 31 C 5.608106 1.354903 4.068389 3.687030 3.689119 32 H 7.994289 6.931704 6.843304 4.793951 3.124786 33 H 6.784955 3.429435 5.072188 4.303356 2.136391 34 H 4.107355 4.782620 5.739359 0.977393 3.235256 35 H 2.844261 2.291431 6.230103 3.356929 4.116600 36 H 2.449199 7.253078 10.608338 6.045402 6.846035 37 H 4.424270 8.742971 11.364877 6.579653 7.295952 38 H 6.771313 10.820890 12.680481 7.986259 8.805321 39 H 7.122522 9.757394 9.747629 5.801847 7.474007 40 H 4.925765 7.377874 7.961520 3.627815 5.625396 41 H 6.561854 4.514052 2.590116 2.249197 3.779841 42 H 8.875266 4.505112 2.596590 5.992301 6.130326 43 H 7.369725 2.555279 4.509679 5.768241 5.451842 44 H 4.154739 2.315659 6.152688 3.361341 2.072819 45 H 3.493935 3.843437 6.773107 2.724635 2.043143 46 H 4.209976 4.652465 5.472925 2.626608 5.185003 47 H 3.464771 4.390637 6.573842 3.943764 5.962005 48 H 4.611185 3.469975 4.882252 3.361990 5.264101 6 7 8 9 10 6 N 0.000000 7 N 2.262876 0.000000 8 N 4.441572 6.435651 0.000000 9 N 9.183849 11.271779 7.633103 0.000000 10 C 1.321727 1.358182 5.736818 9.957029 0.000000 11 C 2.203814 1.321808 5.670647 11.346437 2.086681 12 C 2.433194 3.602927 3.376504 10.051516 3.472307 13 C 3.300470 4.419445 2.972269 10.015775 4.295618 14 C 4.609962 5.902242 2.478146 10.052634 5.731077 15 C 5.742540 6.941947 3.172655 10.365054 6.789777 16 C 4.708980 6.432062 1.304747 8.894476 5.982423 17 C 6.024094 8.037140 2.306654 7.760793 7.340248 18 C 5.238469 7.367698 1.378609 6.862937 6.544661 19 C 8.249265 10.395415 6.487260 1.163064 9.107415 20 C 5.628112 7.868425 2.462858 5.393499 6.850909 21 C 6.538046 8.792308 3.732574 4.832375 7.715845 22 C 7.264155 9.515886 4.877801 3.510128 8.333807 23 C 7.193537 9.404979 5.090139 2.592299 8.170804 24 C 6.373722 8.543783 4.252006 3.511433 7.354035 25 C 5.539902 7.737826 2.871014 4.834140 6.654085 26 C 4.033760 4.385130 4.429253 11.351386 4.667875 27 C 4.410499 4.499250 5.185513 11.517949 4.796491 28 C 5.498621 5.081121 6.535057 12.831772 5.648377 29 C 6.191079 5.538902 7.210539 13.923300 6.322356 30 C 5.929513 5.442145 6.691983 13.795937 6.224789 31 C 4.919703 4.885083 5.366957 12.576426 5.447211 32 H 2.100819 2.150900 6.355509 9.658660 1.081856 33 H 3.232641 2.148794 6.166629 12.291531 3.146614 34 H 3.247196 5.033967 1.916718 8.167364 4.388974 35 H 5.086244 6.135697 3.322264 10.948821 6.145619 36 H 6.893209 8.925600 3.350540 7.716919 8.192981 37 H 6.903087 9.111479 4.073284 5.635858 8.104744 38 H 8.093179 10.325035 5.836140 3.492078 9.130529 39 H 6.636665 8.693805 4.891987 3.494869 7.497375 40 H 5.132478 7.224739 2.524709 5.648324 6.224346 41 H 4.199322 4.564551 4.928018 10.709429 4.598694 42 H 7.139657 6.266662 8.283675 14.924776 7.149325 43 H 6.725915 6.112021 7.453353 14.709297 6.993323 44 H 3.260679 3.958120 4.089054 10.982966 4.117751 45 H 2.519286 4.186327 2.765973 9.227457 3.748316 46 H 5.644309 6.975027 2.990953 9.638836 6.676212 47 H 6.640194 7.930153 3.470089 10.544169 7.749320 48 H 6.089317 6.953959 4.179880 11.327724 6.994902 11 12 13 14 15 11 C 0.000000 12 C 2.524565 0.000000 13 C 3.388763 1.554224 0.000000 14 C 4.798775 2.544560 1.566221 0.000000 15 C 5.898191 3.919107 2.563772 1.534438 0.000000 16 C 5.452666 2.969489 2.522874 1.504267 2.481318 17 C 7.212938 4.789301 4.818571 3.915603 4.673141 18 C 6.675768 4.387634 4.271682 3.671104 4.347228 19 C 10.383872 8.973925 8.931724 8.921168 9.263584 20 C 7.392171 5.369034 5.284859 4.934025 5.478673 21 C 8.379505 6.411744 6.530166 6.146771 6.769549 22 C 9.260312 7.492315 7.597164 7.345127 7.885389 23 C 9.265065 7.684519 7.632053 7.544231 7.934377 24 C 8.381296 6.840535 6.600795 6.599560 6.872626 25 C 7.403708 5.641583 5.345198 5.237461 5.562324 26 C 3.317130 2.518118 1.524994 2.537912 2.998430 27 C 3.741878 3.586785 2.534301 3.622929 3.665011 28 C 4.408538 4.728596 3.809564 4.770507 4.656854 29 C 4.714796 5.088783 4.354173 5.125965 5.095359 30 C 4.378860 4.399515 3.851638 4.424461 4.636265 31 C 3.683395 3.113875 2.564738 3.127736 3.616363 32 H 3.131471 4.458967 5.220925 6.634595 7.640521 33 H 1.081069 2.860235 3.594271 4.874961 5.921370 34 H 4.394279 2.661275 1.923745 2.476278 3.072548 35 H 4.912052 2.737923 2.169051 1.093480 2.154571 36 H 8.130971 5.747371 5.877873 4.951785 5.672248 37 H 8.619795 6.563970 6.821772 6.313126 7.047507 38 H 10.096184 8.353187 8.558803 8.276122 8.864130 39 H 8.632732 7.298013 6.942258 7.075433 7.214475 40 H 6.856719 5.154889 4.629059 4.613514 4.790573 41 H 4.029723 3.826516 2.725395 3.862851 3.818091 42 H 5.547659 6.136989 5.438046 6.176698 6.058999 43 H 5.024642 5.080454 4.701003 5.099556 5.348804 44 H 2.722205 1.091211 2.189402 2.814671 4.226144 45 H 3.300998 1.091336 2.177555 2.731171 4.177299 46 H 6.082133 4.225620 2.786888 2.169895 1.092406 47 H 6.849156 4.711693 3.515118 2.171810 1.093040 48 H 5.881388 4.241644 2.830941 2.174930 1.092708 16 17 18 19 20 16 C 0.000000 17 C 2.433321 0.000000 18 C 2.229695 1.371871 0.000000 19 C 7.740755 6.611450 5.699880 0.000000 20 C 3.597256 2.535839 1.469537 4.230437 0.000000 21 C 4.722832 3.029003 2.502969 3.717952 1.403073 22 C 5.979349 4.406670 3.774514 2.452440 2.424829 23 C 6.327856 5.207201 4.270654 1.429236 2.801202 24 C 5.545033 4.944349 3.764555 2.452855 2.425106 25 C 4.161399 3.763888 2.486768 3.718974 1.402459 26 C 3.865337 6.248180 5.757879 10.295886 6.765828 27 C 4.872882 7.237980 6.553767 10.527723 7.370426 28 C 6.127709 8.531068 7.906742 11.862530 8.750319 29 C 6.579261 8.992339 8.555218 12.914392 9.549921 30 C 5.874879 8.222855 7.968384 12.735882 9.099138 31 C 4.533498 6.861069 6.616159 11.495569 7.771083 32 H 6.766654 7.938117 7.054425 8.902598 7.150106 33 H 5.732908 7.627685 7.224647 11.299224 8.088716 34 H 2.431061 4.181524 3.166408 7.104312 3.778835 35 H 2.119283 4.263773 4.332874 9.803784 5.702935 36 H 3.492116 1.080562 2.215685 6.607516 2.940389 37 H 4.829220 2.742005 2.729825 4.583341 2.163138 38 H 6.866914 5.070018 4.648529 2.674751 3.408171 39 H 6.187048 5.883377 4.634019 2.675892 3.408471 40 H 3.783200 4.034597 2.687246 4.593216 2.152228 41 H 4.889328 7.133892 6.273797 9.762184 6.903705 42 H 7.643480 10.059036 9.631592 13.931789 10.620129 43 H 6.520707 8.784628 8.671308 13.631087 9.876852 44 H 3.383724 5.143327 5.012081 9.889185 6.133638 45 H 2.554147 3.924894 3.538967 8.136067 4.485791 46 H 2.767144 4.797977 4.189082 8.574515 5.085191 47 H 2.690779 4.482562 4.395141 9.433942 5.581216 48 H 3.436310 5.707171 5.403770 10.242326 6.526814 21 22 23 24 25 21 C 0.000000 22 C 1.385203 0.000000 23 C 2.411816 1.402741 0.000000 24 C 2.790074 2.427806 1.401745 0.000000 25 C 2.415414 2.790016 2.411793 1.386223 0.000000 26 C 8.038715 9.080454 9.035662 7.927224 6.716368 27 C 8.702543 9.610729 9.366149 8.144271 7.059315 28 C 10.085838 10.994174 10.725082 9.481174 8.420627 29 C 10.849309 11.857322 11.714446 10.524966 9.383026 30 C 10.333163 11.441171 11.461185 10.366239 9.135293 31 C 8.979332 10.111183 10.192693 9.150218 7.887610 32 H 7.922822 8.373482 8.107636 7.346569 6.837456 33 H 9.103561 10.068846 10.130471 9.229320 8.171950 34 H 5.108970 6.003741 5.850933 4.734177 3.541318 35 H 6.804337 8.074434 8.403727 7.546529 6.171363 36 H 2.932345 4.252800 5.275535 5.288167 4.291231 37 H 1.085076 2.133078 3.389864 3.874911 3.403885 38 H 2.147336 1.084662 2.159171 3.410175 3.874649 39 H 3.874843 3.410468 2.158384 1.084778 2.148391 40 H 3.397309 3.874184 3.395171 2.143039 1.084191 41 H 8.253290 9.046859 8.671143 7.397521 6.413864 42 H 11.926513 12.923487 12.751658 11.541534 10.421495 43 H 11.064679 12.224887 12.327786 11.278519 10.014884 44 H 7.098104 8.256957 8.570621 7.793870 6.557330 45 H 5.426003 6.527680 6.827925 6.109299 4.918565 46 H 6.442097 7.429286 7.308234 6.150783 4.920435 47 H 6.779019 7.935143 8.090050 7.124714 5.812744 48 H 7.832578 8.935469 8.935621 7.822567 6.540387 26 27 28 29 30 26 C 0.000000 27 C 1.395911 0.000000 28 C 2.410304 1.386701 0.000000 29 C 2.829280 2.430473 1.386428 0.000000 30 C 2.445868 2.787276 2.383030 1.391386 0.000000 31 C 1.396728 2.380961 2.724299 2.396730 1.385629 32 H 5.638284 5.629421 6.454809 7.218823 7.226491 33 H 3.163241 3.683948 4.097670 4.094858 3.621592 34 H 3.196218 3.611383 4.996521 5.879397 5.636228 35 H 2.765113 4.043005 5.001112 5.058358 4.105298 36 H 7.302316 8.314190 9.602143 10.032831 9.218692 37 H 8.341803 9.146915 10.517384 11.167282 10.526684 38 H 10.058673 10.634541 12.020283 12.854098 12.391844 39 H 8.150255 8.182486 9.464985 10.601096 10.584243 40 H 5.897470 6.123896 7.462350 8.473569 8.317776 41 H 2.147496 1.082750 2.148322 3.405875 3.869937 42 H 3.913246 3.406977 2.148860 1.084163 2.164793 43 H 3.413056 3.871190 3.380956 2.164689 1.084449 44 H 2.742015 3.991975 4.931936 4.989359 4.054722 45 H 3.462761 4.491334 5.717432 6.141308 5.436165 46 H 3.324127 3.653950 4.733633 5.438517 5.221745 47 H 4.007964 4.727079 5.638554 5.959000 5.404780 48 H 2.666615 3.192122 3.927456 4.234303 3.845798 31 32 33 34 35 31 C 0.000000 32 H 6.485878 0.000000 33 H 3.118424 4.162490 0.000000 34 H 4.435592 5.020109 4.971538 0.000000 35 H 2.833864 7.123858 4.783823 3.479599 0.000000 36 H 7.858931 8.741187 8.550640 5.223977 5.207010 37 H 9.149360 8.377513 9.278933 5.637159 6.817710 38 H 11.045739 9.127333 10.908428 7.027141 8.943017 39 H 9.445603 7.402194 9.505413 5.022515 8.084623 40 H 7.129640 6.475875 7.585960 2.757325 5.630156 41 H 3.369531 5.288571 4.240782 3.171405 4.523045 42 H 3.390734 8.002089 4.862021 6.933425 6.065335 43 H 2.136356 8.015602 4.126203 6.557514 4.577489 44 H 2.809099 5.155181 2.682100 3.643057 2.561364 45 H 4.107630 4.597734 3.789301 2.556656 3.021121 46 H 4.247832 7.419807 6.259209 2.651604 3.062893 47 H 4.427762 8.597276 6.840040 3.881777 2.513498 48 H 3.064319 7.889436 5.745005 3.746691 2.475770 36 37 38 39 40 36 H 0.000000 37 H 2.312868 0.000000 38 H 4.712844 2.457189 0.000000 39 H 6.302138 4.959649 4.305822 0.000000 40 H 4.763129 4.300683 4.958828 2.472909 0.000000 41 H 8.210928 8.808436 10.092383 7.334077 5.433701 42 H 11.095616 12.250391 13.925607 11.576175 9.491744 43 H 9.731316 11.175111 13.144398 11.548656 9.238902 44 H 6.034501 7.109537 9.064471 8.308926 6.115130 45 H 4.830496 5.527221 7.346030 6.681093 4.607105 46 H 5.808966 6.878076 8.454569 6.377225 4.041243 47 H 5.372687 6.965348 8.864410 7.543116 5.155850 48 H 6.703280 8.112590 9.924791 8.087699 5.702729 41 42 43 44 45 41 H 0.000000 42 H 4.291289 0.000000 43 H 4.953930 2.522943 0.000000 44 H 4.477062 5.989584 4.533650 0.000000 45 H 4.567108 7.200579 6.087150 1.772236 0.000000 46 H 3.494830 6.393029 6.056472 4.767275 4.408127 47 H 4.896583 6.872472 5.984039 4.909722 4.823197 48 H 3.556776 5.130748 4.542092 4.415796 4.737552 46 47 48 46 H 0.000000 47 H 1.775401 0.000000 48 H 1.774650 1.771091 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2295882 0.0722157 0.0655256 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2351228020 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-53453.chk" B after Tr= -0.000012 -0.000006 0.000009 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40649283. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 3294. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2683 1715. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 3294. Iteration 1 A^-1*A deviation from orthogonality is 1.87D-15 for 728 42. Error on total polarization charges = 0.00935 SCF Done: E(RAPF) = -1794.20712089 A.U. after 3 cycles NFock= 3 Conv=0.80D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000073 0.000000278 -0.000000061 2 9 0.000000313 0.000000771 0.000000519 3 9 0.000000012 0.000000692 0.000000061 4 8 -0.000000011 -0.000000001 0.000000011 5 7 0.000000284 0.000000038 0.000000449 6 7 0.000000418 -0.000000346 0.000000282 7 7 0.000000594 -0.000000145 0.000000706 8 7 -0.000000275 0.000000041 -0.000000236 9 7 -0.000000448 -0.000001658 -0.000000866 10 6 0.000000497 -0.000000397 0.000000583 11 6 0.000000522 -0.000000049 0.000000653 12 6 0.000000200 0.000000036 0.000000366 13 6 0.000000021 0.000000381 0.000000033 14 6 -0.000000054 0.000000506 0.000000014 15 6 -0.000000205 0.000000585 -0.000000210 16 6 0.000000104 0.000000105 -0.000000099 17 6 -0.000000160 -0.000000108 -0.000000088 18 6 -0.000000144 -0.000000273 -0.000000304 19 6 -0.000000537 -0.000001317 -0.000000886 20 6 -0.000000200 -0.000000569 -0.000000294 21 6 -0.000000169 -0.000000758 -0.000000319 22 6 -0.000000051 -0.000001123 -0.000000554 23 6 -0.000000335 -0.000001131 -0.000000587 24 6 -0.000000381 -0.000000934 -0.000000465 25 6 -0.000000219 -0.000000683 -0.000000486 26 6 0.000000023 0.000000540 0.000000193 27 6 -0.000000024 0.000000537 0.000000133 28 6 0.000000041 0.000000678 0.000000295 29 6 0.000000139 0.000000990 0.000000293 30 6 0.000000207 0.000001002 0.000000427 31 6 0.000000226 0.000000705 0.000000520 32 1 0.000000482 -0.000000611 0.000000500 33 1 0.000000519 0.000000284 0.000000704 34 1 -0.000000064 -0.000000060 -0.000000101 35 1 0.000000010 0.000000600 0.000000122 36 1 -0.000000094 -0.000000198 -0.000000143 37 1 -0.000000131 -0.000000669 -0.000000280 38 1 -0.000000220 -0.000001189 -0.000000534 39 1 -0.000000465 -0.000000974 -0.000000715 40 1 -0.000000345 -0.000000464 -0.000000510 41 1 -0.000000064 0.000000335 -0.000000049 42 1 0.000000155 0.000001142 0.000000388 43 1 0.000000267 0.000001192 0.000000577 44 1 0.000000340 0.000000326 0.000000434 45 1 0.000000238 -0.000000049 0.000000297 46 1 -0.000000365 0.000000449 -0.000000351 47 1 -0.000000347 0.000000698 -0.000000284 48 1 -0.000000234 0.000000797 -0.000000137 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001658 RMS 0.000000498 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000238 RMS 0.000000049 Search for a local minimum. Step number 202 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 202 DE= 4.55D-13 DEPred=-7.38D-12 R=-6.16D-02 Trust test=-6.16D-02 RLast= 5.46D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 -1 -1 0 0 ITU= -1 0 -1 -1 -1 0 -1 0 0 0 -1 -1 0 -1 -1 0 0 -1 0 0 ITU= -1 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 0 0 -1 0 -1 ITU= -1 0 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 -1 -1 0 -1 0 ITU= 0 -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 Eigenvalues --- 0.00222 0.00286 0.00302 0.00402 0.00504 Eigenvalues --- 0.00813 0.00948 0.01268 0.01473 0.01637 Eigenvalues --- 0.01795 0.01929 0.02049 0.02068 0.02079 Eigenvalues --- 0.02129 0.02143 0.02154 0.02175 0.02186 Eigenvalues --- 0.02195 0.02202 0.02213 0.02229 0.02234 Eigenvalues --- 0.02255 0.02268 0.02290 0.02305 0.02413 Eigenvalues --- 0.02476 0.02502 0.03123 0.04586 0.04694 Eigenvalues --- 0.04884 0.05088 0.05497 0.05563 0.05582 Eigenvalues --- 0.05801 0.06104 0.06284 0.06627 0.07318 Eigenvalues --- 0.07400 0.08459 0.08638 0.09900 0.12600 Eigenvalues --- 0.15078 0.15507 0.15784 0.15944 0.15959 Eigenvalues --- 0.15994 0.16001 0.16002 0.16011 0.16021 Eigenvalues --- 0.16026 0.16121 0.16191 0.16967 0.18637 Eigenvalues --- 0.19119 0.19349 0.20690 0.21998 0.22062 Eigenvalues --- 0.22355 0.22818 0.23015 0.23409 0.23760 Eigenvalues --- 0.23982 0.24477 0.24678 0.24852 0.24981 Eigenvalues --- 0.25087 0.25173 0.25808 0.26404 0.26583 Eigenvalues --- 0.27226 0.28521 0.29405 0.30088 0.31096 Eigenvalues --- 0.32188 0.33623 0.34445 0.34502 0.34532 Eigenvalues --- 0.34671 0.34741 0.34816 0.34997 0.35354 Eigenvalues --- 0.35415 0.35439 0.35466 0.35496 0.35577 Eigenvalues --- 0.35686 0.35982 0.36126 0.36543 0.37110 Eigenvalues --- 0.39627 0.40892 0.41299 0.42137 0.42340 Eigenvalues --- 0.42872 0.44216 0.45320 0.45568 0.46570 Eigenvalues --- 0.46785 0.46879 0.47225 0.47366 0.47549 Eigenvalues --- 0.47935 0.48504 0.49181 0.51298 0.51475 Eigenvalues --- 0.52637 0.53756 0.54057 0.56218 0.59269 Eigenvalues --- 0.65091 0.67583 1.26679 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 202 201 200 199 198 197 196 195 194 193 RFO step: Lambda=-3.46907488D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.21648123D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002159 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28399 0.00000 0.00000 0.00000 0.00000 3.28399 R2 3.24078 0.00000 0.00000 0.00000 0.00000 3.24078 R3 2.56040 -0.00000 0.00000 -0.00000 -0.00000 2.56039 R4 2.54003 0.00000 0.00000 0.00000 0.00000 2.54003 R5 2.65202 0.00000 0.00000 0.00000 0.00000 2.65202 R6 1.84701 0.00000 0.00000 0.00000 0.00000 1.84701 R7 2.55187 0.00000 0.00000 0.00000 0.00000 2.55187 R8 2.54375 -0.00000 0.00000 -0.00000 -0.00000 2.54375 R9 2.73198 0.00000 0.00000 0.00000 0.00000 2.73198 R10 2.49770 -0.00000 0.00000 -0.00000 -0.00000 2.49770 R11 2.56659 -0.00000 0.00000 0.00000 0.00000 2.56659 R12 2.49785 0.00000 0.00000 0.00000 0.00000 2.49785 R13 2.46561 -0.00000 0.00000 -0.00000 -0.00000 2.46561 R14 2.60519 0.00000 0.00000 -0.00000 -0.00000 2.60519 R15 2.19787 -0.00000 0.00000 -0.00000 -0.00000 2.19787 R16 2.04441 -0.00000 0.00000 -0.00000 -0.00000 2.04441 R17 2.04293 0.00000 0.00000 0.00000 0.00000 2.04293 R18 2.93706 -0.00000 0.00000 -0.00000 -0.00000 2.93706 R19 2.06209 0.00000 0.00000 0.00000 0.00000 2.06209 R20 2.06233 0.00000 0.00000 -0.00000 -0.00000 2.06233 R21 2.95973 -0.00000 0.00000 0.00000 0.00000 2.95973 R22 2.88182 -0.00000 0.00000 -0.00000 -0.00000 2.88182 R23 2.89967 -0.00000 0.00000 -0.00000 -0.00000 2.89967 R24 2.84265 -0.00000 0.00000 -0.00000 -0.00000 2.84265 R25 2.06638 0.00000 0.00000 0.00000 0.00000 2.06638 R26 2.06435 -0.00000 0.00000 -0.00000 -0.00000 2.06435 R27 2.06555 0.00000 0.00000 0.00000 0.00000 2.06555 R28 2.06492 -0.00000 0.00000 -0.00000 -0.00000 2.06492 R29 2.59246 0.00000 0.00000 -0.00000 -0.00000 2.59246 R30 2.04197 0.00000 0.00000 0.00000 0.00000 2.04197 R31 2.77702 0.00000 0.00000 0.00000 0.00000 2.77702 R32 2.70086 -0.00000 0.00000 -0.00000 -0.00000 2.70086 R33 2.65142 0.00000 0.00000 -0.00000 -0.00000 2.65142 R34 2.65026 0.00000 0.00000 0.00000 0.00000 2.65026 R35 2.61765 0.00000 0.00000 0.00000 0.00000 2.61765 R36 2.05050 0.00000 0.00000 0.00000 0.00000 2.05050 R37 2.65080 -0.00000 0.00000 -0.00000 -0.00000 2.65080 R38 2.04971 -0.00000 0.00000 -0.00000 -0.00000 2.04971 R39 2.64891 -0.00000 0.00000 -0.00000 -0.00000 2.64891 R40 2.61958 -0.00000 0.00000 -0.00000 -0.00000 2.61958 R41 2.04993 -0.00000 0.00000 -0.00000 -0.00000 2.04993 R42 2.04882 0.00000 0.00000 0.00000 0.00000 2.04882 R43 2.63789 -0.00000 0.00000 -0.00000 -0.00000 2.63789 R44 2.63943 -0.00000 0.00000 -0.00000 -0.00000 2.63943 R45 2.62049 -0.00000 0.00000 -0.00000 -0.00000 2.62049 R46 2.04610 -0.00000 0.00000 -0.00000 -0.00000 2.04610 R47 2.61997 0.00000 0.00000 0.00000 0.00000 2.61997 R48 2.62934 0.00000 0.00000 -0.00000 -0.00000 2.62934 R49 2.04877 0.00000 0.00000 0.00000 0.00000 2.04877 R50 2.61846 0.00000 0.00000 0.00000 0.00000 2.61846 R51 2.04931 0.00000 0.00000 0.00000 0.00000 2.04931 A1 1.56409 0.00000 0.00000 -0.00000 -0.00000 1.56409 A2 1.85758 0.00000 0.00000 0.00000 0.00000 1.85758 A3 1.91338 -0.00000 0.00000 -0.00000 -0.00000 1.91338 A4 2.11061 0.00000 0.00000 0.00000 0.00000 2.11061 A5 2.25878 0.00000 0.00000 0.00000 0.00000 2.25878 A6 1.78733 0.00000 0.00000 0.00000 0.00000 1.78734 A7 1.78476 0.00000 0.00000 -0.00000 -0.00000 1.78476 A8 1.96107 0.00000 0.00000 0.00000 0.00000 1.96107 A9 2.01072 -0.00000 0.00000 -0.00000 -0.00000 2.01072 A10 2.12132 0.00000 0.00000 0.00000 0.00000 2.12132 A11 2.15113 -0.00000 0.00000 -0.00000 -0.00000 2.15113 A12 1.92858 0.00000 0.00000 0.00000 0.00000 1.92858 A13 2.14607 -0.00000 0.00000 -0.00000 -0.00000 2.14607 A14 2.20848 -0.00000 0.00000 -0.00000 -0.00000 2.20848 A15 1.96939 0.00000 0.00000 0.00000 0.00000 1.96939 A16 1.89858 -0.00000 0.00000 -0.00000 -0.00000 1.89858 A17 1.85784 -0.00000 0.00000 0.00000 0.00000 1.85784 A18 1.92835 -0.00000 0.00000 -0.00000 -0.00000 1.92835 A19 1.91199 -0.00000 0.00000 0.00000 0.00000 1.91199 A20 1.89515 0.00000 0.00000 0.00000 0.00000 1.89515 A21 1.91794 0.00000 0.00000 0.00000 0.00000 1.91794 A22 1.92584 0.00000 0.00000 -0.00000 -0.00000 1.92584 A23 1.87165 0.00000 0.00000 0.00000 0.00000 1.87165 A24 1.90699 -0.00000 0.00000 -0.00000 -0.00000 1.90699 A25 1.91502 -0.00000 0.00000 -0.00000 -0.00000 1.91502 A26 1.92623 0.00000 0.00000 -0.00000 -0.00000 1.92623 A27 1.94689 0.00000 0.00000 0.00000 0.00000 1.94689 A28 1.92833 -0.00000 0.00000 -0.00000 -0.00000 1.92833 A29 1.88421 -0.00000 0.00000 0.00000 0.00000 1.88421 A30 1.91082 0.00000 0.00000 0.00000 0.00000 1.91082 A31 1.90224 -0.00000 0.00000 -0.00000 -0.00000 1.90224 A32 1.89015 0.00000 0.00000 0.00000 0.00000 1.89015 A33 1.92431 0.00000 0.00000 0.00000 0.00000 1.92431 A34 1.92629 -0.00000 0.00000 -0.00000 -0.00000 1.92629 A35 1.93096 -0.00000 0.00000 -0.00000 -0.00000 1.93095 A36 1.89643 -0.00000 0.00000 0.00000 0.00000 1.89643 A37 1.89567 -0.00000 0.00000 0.00000 0.00000 1.89567 A38 1.88930 0.00000 0.00000 0.00000 0.00000 1.88930 A39 1.98177 -0.00000 0.00000 -0.00000 -0.00000 1.98177 A40 2.14274 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2.09597 A59 2.09304 0.00000 0.00000 0.00000 0.00000 2.09304 A60 2.09057 0.00000 0.00000 -0.00000 -0.00000 2.09057 A61 2.09303 0.00000 0.00000 -0.00000 -0.00000 2.09303 A62 2.09958 -0.00000 0.00000 0.00000 0.00000 2.09958 A63 2.10886 -0.00000 0.00000 -0.00000 -0.00000 2.10886 A64 2.08274 -0.00000 0.00000 -0.00000 -0.00000 2.08274 A65 2.09156 0.00000 0.00000 0.00000 0.00000 2.09156 A66 2.09976 0.00000 0.00000 0.00000 0.00000 2.09976 A67 2.14152 -0.00000 0.00000 -0.00000 -0.00000 2.14152 A68 2.04182 0.00000 0.00000 0.00000 0.00000 2.04182 A69 2.09510 -0.00000 0.00000 -0.00000 -0.00000 2.09510 A70 2.08655 0.00000 0.00000 0.00000 0.00000 2.08655 A71 2.10154 -0.00000 0.00000 -0.00000 -0.00000 2.10154 A72 2.07013 0.00000 0.00000 0.00000 0.00000 2.07013 A73 2.07623 -0.00000 0.00000 -0.00000 -0.00000 2.07623 A74 2.13682 -0.00000 0.00000 0.00000 0.00000 2.13682 A75 2.06226 -0.00000 0.00000 -0.00000 -0.00000 2.06226 A76 2.10090 0.00000 0.00000 0.00000 0.00000 2.10090 A77 2.12003 0.00000 0.00000 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D48 -0.01249 -0.00000 0.00000 -0.00000 -0.00000 -0.01249 D49 -3.14008 -0.00000 0.00000 -0.00000 -0.00000 -3.14008 D50 2.06998 0.00000 0.00000 0.00000 0.00000 2.06998 D51 -1.05761 0.00000 0.00000 0.00000 0.00000 -1.05761 D52 -2.11083 -0.00000 0.00000 -0.00000 -0.00000 -2.11083 D53 1.04477 -0.00000 0.00000 -0.00000 -0.00000 1.04477 D54 1.00718 -0.00000 0.00000 0.00000 0.00000 1.00718 D55 3.10242 -0.00000 0.00000 0.00000 0.00000 3.10242 D56 -1.09013 -0.00000 0.00000 0.00000 0.00000 -1.09012 D57 -1.13264 0.00000 0.00000 0.00000 0.00000 -1.13264 D58 0.96261 0.00000 0.00000 0.00000 0.00000 0.96261 D59 3.05324 0.00000 0.00000 0.00000 0.00000 3.05324 D60 3.08599 -0.00000 0.00000 0.00000 0.00000 3.08600 D61 -1.10195 -0.00000 0.00000 0.00000 0.00000 -1.10194 D62 0.98869 -0.00000 0.00000 0.00000 0.00000 0.98869 D63 2.36178 -0.00000 0.00000 -0.00001 -0.00001 2.36177 D64 -0.80795 -0.00000 0.00000 -0.00001 -0.00001 -0.80796 D65 -1.77057 -0.00000 0.00000 -0.00001 -0.00001 -1.77058 D66 1.34288 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0.01275 D103 0.00008 -0.00000 0.00000 -0.00000 -0.00000 0.00008 D104 3.14111 -0.00000 0.00000 -0.00000 -0.00000 3.14111 D105 -0.01083 0.00000 0.00000 0.00000 0.00000 -0.01083 D106 3.12856 0.00000 0.00000 0.00000 0.00000 3.12856 D107 -3.13886 0.00000 0.00000 0.00000 0.00000 -3.13885 D108 0.00054 0.00000 0.00000 0.00000 0.00000 0.00054 D109 3.14109 -0.00000 0.00000 -0.00000 -0.00000 3.14109 D110 -0.00063 -0.00000 0.00000 0.00000 0.00000 -0.00063 D111 0.00006 -0.00000 0.00000 -0.00000 -0.00000 0.00006 D112 3.14153 0.00000 0.00000 -0.00000 -0.00000 3.14153 D113 -3.14116 0.00000 0.00000 0.00000 0.00000 -3.14116 D114 0.00016 0.00000 0.00000 0.00000 0.00000 0.00016 D115 0.00055 0.00000 0.00000 0.00000 0.00000 0.00055 D116 -3.14131 0.00000 0.00000 0.00000 0.00000 -3.14131 D117 0.00006 -0.00000 0.00000 -0.00000 -0.00000 0.00006 D118 -3.14080 -0.00000 0.00000 -0.00000 -0.00000 -3.14080 D119 -3.14126 0.00000 0.00000 -0.00000 -0.00000 -3.14126 D120 0.00106 0.00000 0.00000 -0.00000 -0.00000 0.00106 D121 3.13882 -0.00000 0.00000 -0.00000 -0.00000 3.13882 D122 -0.00061 -0.00000 0.00000 -0.00000 -0.00000 -0.00061 D123 -0.00349 -0.00000 0.00000 -0.00000 -0.00000 -0.00349 D124 3.14026 -0.00000 0.00000 -0.00000 -0.00000 3.14026 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000139 0.000006 NO RMS Displacement 0.000022 0.000004 NO Predicted change in Energy=-9.678503D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965000 7.977811 6.696179 2 9 0 -2.000557 10.814026 2.790444 3 9 0 2.384598 9.355885 -0.047430 4 8 0 1.084289 8.430112 4.473326 5 7 0 1.112226 11.209736 5.093617 6 7 0 2.117100 10.937284 5.953593 7 7 0 2.694587 12.634684 4.573031 8 7 0 -0.488042 7.380426 6.491696 9 7 0 3.764718 4.202451 11.976108 10 6 0 3.038842 11.816511 5.601011 11 6 0 1.474409 12.219253 4.280183 12 6 0 -0.110574 10.438701 5.111381 13 6 0 -0.053997 9.196426 4.179092 14 6 0 -1.351648 8.342112 4.377329 15 6 0 -1.365896 7.116373 3.454367 16 6 0 -1.473548 7.894168 5.808169 17 6 0 -2.183205 7.277927 8.052648 18 6 0 -0.863211 7.031637 7.771602 19 6 0 2.980864 4.684892 11.265094 20 6 0 0.124513 6.436283 8.682368 21 6 0 -0.109824 6.366596 10.063977 22 6 0 0.820477 5.791131 10.913782 23 6 0 2.016710 5.277013 10.391873 24 6 0 2.266410 5.348550 9.014404 25 6 0 1.326430 5.923399 8.173216 26 6 0 0.067776 9.647530 2.727445 27 6 0 1.184461 9.289987 1.969985 28 6 0 1.297016 9.716453 0.655300 29 6 0 0.330567 10.498860 0.042113 30 6 0 -0.788112 10.862851 0.785095 31 6 0 -0.898400 10.436315 2.098820 32 1 0 3.991800 11.872406 6.110086 33 1 0 0.826371 12.616679 3.511541 34 1 0 0.907649 7.989448 5.327674 35 1 0 -2.211410 8.975222 4.141362 36 1 0 -2.733397 7.070033 8.959116 37 1 0 -1.019802 6.781019 10.485384 38 1 0 0.631597 5.744571 11.980857 39 1 0 3.191734 4.951454 8.610876 40 1 0 1.515234 5.972296 7.106711 41 1 0 1.959313 8.679509 2.416378 42 1 0 0.452554 10.813420 -0.988217 43 1 0 -1.576571 11.472903 0.358250 44 1 0 -0.940317 11.089422 4.830613 45 1 0 -0.256505 10.114576 6.143205 46 1 0 -0.483914 6.497373 3.634079 47 1 0 -2.259241 6.513434 3.636406 48 1 0 -1.368432 7.423863 2.405818 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.922299 0.000000 3 F 8.717427 5.423033 0.000000 4 O 4.641379 4.246342 4.794276 0.000000 5 N 5.444016 3.892378 5.611243 2.848131 0.000000 6 N 5.927703 5.193824 6.211654 3.089304 1.350393 7 N 7.630540 5.341984 5.674088 4.503490 2.192111 8 N 2.556170 5.270350 7.410443 2.765482 4.379395 9 N 9.349872 12.701486 13.154013 9.019399 10.173811 10 C 7.209794 5.856604 6.195772 4.069355 2.082660 11 C 6.598122 4.033531 5.268354 3.814065 1.346097 12 C 4.088436 3.016564 5.831955 2.422652 1.445700 13 C 4.036667 2.886879 4.882178 1.403391 2.499969 14 C 2.848277 3.008263 5.879265 2.439416 3.847987 15 C 3.715986 3.810017 5.598589 2.961013 5.058048 16 C 1.737811 4.232018 7.163096 2.934549 4.264950 17 C 1.714949 6.342566 9.528588 4.981526 5.922402 18 C 2.543481 6.357040 8.779957 4.077636 5.341391 19 C 8.189726 11.584496 12.253445 7.984472 9.173469 20 C 3.983259 7.641683 9.478472 4.755267 6.053144 21 C 4.700012 8.732628 10.835060 6.077778 7.046551 22 C 6.074503 9.958731 11.631943 6.965149 7.957431 23 C 6.765346 10.226372 11.213901 6.770572 8.005424 24 C 6.297209 9.317517 9.909063 5.613807 7.145503 25 C 4.981829 7.997581 8.971103 4.475648 6.121696 26 C 5.266549 2.375434 3.626658 2.358708 3.021611 27 C 6.424697 3.624939 2.348326 2.648798 3.667114 28 C 7.594727 4.078909 1.344125 4.034507 4.686438 29 C 7.841749 3.617567 2.352329 4.948076 5.160816 30 C 6.928434 2.343892 3.609727 4.798661 4.721755 31 C 5.608100 1.354903 4.068389 3.687029 3.689120 32 H 7.994275 6.931706 6.843316 4.793953 3.124786 33 H 6.784947 3.429440 5.072191 4.303358 2.136391 34 H 4.107353 4.782619 5.739361 0.977393 3.235257 35 H 2.844260 2.291428 6.230102 3.356930 4.116600 36 H 2.449201 7.253072 10.608339 6.045400 6.846023 37 H 4.424272 8.742948 11.364860 6.579632 7.295905 38 H 6.771315 10.820874 12.680468 7.986244 8.805289 39 H 7.122519 9.757411 9.747653 5.801871 7.474059 40 H 4.925761 7.377892 7.961544 3.627849 5.625454 41 H 6.561854 4.514052 2.590116 2.249199 3.779843 42 H 8.875262 4.505112 2.596590 5.992302 6.130329 43 H 7.369718 2.555279 4.509679 5.768241 5.451843 44 H 4.154732 2.315652 6.152683 3.361341 2.072819 45 H 3.493921 3.843430 6.773108 2.724637 2.043143 46 H 4.209981 4.652464 5.472929 2.626609 5.185005 47 H 3.464781 4.390633 6.573843 3.943765 5.962004 48 H 4.611191 3.469975 4.882251 3.361989 5.264101 6 7 8 9 10 6 N 0.000000 7 N 2.262875 0.000000 8 N 4.441572 6.435653 0.000000 9 N 9.183862 11.271791 7.633103 0.000000 10 C 1.321727 1.358182 5.736818 9.957041 0.000000 11 C 2.203814 1.321808 5.670649 11.346449 2.086681 12 C 2.433195 3.602928 3.376507 10.051526 3.472307 13 C 3.300470 4.419448 2.972270 10.015779 4.295620 14 C 4.609961 5.902244 2.478146 10.052634 5.731077 15 C 5.742539 6.941951 3.172652 10.365048 6.789779 16 C 4.708976 6.432060 1.304747 8.894475 5.982420 17 C 6.024081 8.037128 2.306655 7.760792 7.340235 18 C 5.238463 7.367694 1.378609 6.862937 6.544654 19 C 8.249276 10.395425 6.487260 1.163064 9.107426 20 C 5.628110 7.868424 2.462858 5.393498 6.850907 21 C 6.538015 8.792277 3.732571 4.832375 7.715811 22 C 7.264131 9.515861 4.877799 3.510128 8.333780 23 C 7.193545 9.404986 5.090138 2.592299 8.170811 24 C 6.373760 8.543821 4.252009 3.511433 7.354076 25 C 5.539939 7.737863 2.871017 4.834139 6.654124 26 C 4.033761 4.385136 4.429253 11.351389 4.667879 27 C 4.410502 4.499258 5.185514 11.517953 4.796498 28 C 5.498625 5.081131 6.535058 12.831776 5.648385 29 C 6.191083 5.538913 7.210539 13.923304 6.322365 30 C 5.929516 5.442154 6.691982 13.795940 6.224796 31 C 4.919704 4.885090 5.366956 12.576429 5.447215 32 H 2.100819 2.150900 6.355509 9.658674 1.081856 33 H 3.232641 2.148794 6.166632 12.291542 3.146614 34 H 3.247196 5.033969 1.916718 8.167366 4.388976 35 H 5.086243 6.135699 3.322265 10.948821 6.145620 36 H 6.893194 8.925586 3.350540 7.716915 8.192964 37 H 6.903031 9.111421 4.073278 5.635858 8.104682 38 H 8.093139 10.324992 5.836137 3.492077 9.130483 39 H 6.636728 8.693869 4.891991 3.494868 7.497445 40 H 5.132546 7.224806 2.524715 5.648324 6.224417 41 H 4.199325 4.564558 4.928020 10.709434 4.598701 42 H 7.139662 6.266673 8.283675 14.924780 7.149335 43 H 6.725917 6.112030 7.453351 14.709299 6.993329 44 H 3.260679 3.958119 4.089059 10.982978 4.117751 45 H 2.519287 4.186327 2.765978 9.227471 3.748316 46 H 5.644309 6.975033 2.990949 9.638827 6.676216 47 H 6.640193 7.930156 3.470087 10.544162 7.749321 48 H 6.089316 6.953962 4.179877 11.327717 6.994904 11 12 13 14 15 11 C 0.000000 12 C 2.524565 0.000000 13 C 3.388765 1.554223 0.000000 14 C 4.798777 2.544559 1.566221 0.000000 15 C 5.898194 3.919106 2.563772 1.534438 0.000000 16 C 5.452665 2.969488 2.522874 1.504266 2.481318 17 C 7.212929 4.789294 4.818568 3.915603 4.673145 18 C 6.675765 4.387632 4.271681 3.671104 4.347228 19 C 10.383882 8.973934 8.931727 8.921168 9.263578 20 C 7.392171 5.369037 5.284860 4.934025 5.478671 21 C 8.379479 6.411727 6.530155 6.146768 6.769551 22 C 9.260292 7.492303 7.597156 7.345124 7.885389 23 C 9.265071 7.684527 7.632056 7.544231 7.934372 24 C 8.381329 6.840561 6.600809 6.599563 6.872616 25 C 7.403741 5.641609 5.345213 5.237464 5.562314 26 C 3.317134 2.518117 1.524993 2.537912 2.998430 27 C 3.741882 3.586785 2.534302 3.622929 3.665011 28 C 4.408543 4.728595 3.809564 4.770507 4.656855 29 C 4.714803 5.088782 4.354173 5.125963 5.095359 30 C 4.378866 4.399513 3.851637 4.424459 4.636264 31 C 3.683400 3.113873 2.564737 3.127735 3.616363 32 H 3.131471 4.458968 5.220927 6.634596 7.640524 33 H 1.081070 2.860235 3.594273 4.874964 5.921374 34 H 4.394281 2.661277 1.923746 2.476278 3.072547 35 H 4.912054 2.737923 2.169051 1.093480 2.154570 36 H 8.130960 5.747363 5.877870 4.951786 5.672254 37 H 8.619745 6.563935 6.821751 6.313119 7.047513 38 H 10.096149 8.353165 8.558789 8.276118 8.864133 39 H 8.632787 7.298053 6.942281 7.075437 7.214462 40 H 6.856778 5.154935 4.629087 4.613520 4.790557 41 H 4.029726 3.826517 2.725396 3.862853 3.818093 42 H 5.547665 6.136988 5.438046 6.176697 6.058999 43 H 5.024647 5.080451 4.701002 5.099553 5.348802 44 H 2.722203 1.091212 2.189401 2.814671 4.226144 45 H 3.300997 1.091336 2.177555 2.731169 4.177298 46 H 6.082137 4.225621 2.786890 2.169896 1.092406 47 H 6.849158 4.711692 3.515118 2.171809 1.093040 48 H 5.881391 4.241642 2.830940 2.174929 1.092708 16 17 18 19 20 16 C 0.000000 17 C 2.433321 0.000000 18 C 2.229695 1.371871 0.000000 19 C 7.740754 6.611449 5.699879 0.000000 20 C 3.597256 2.535838 1.469538 4.230436 0.000000 21 C 4.722830 3.029006 2.502969 3.717951 1.403073 22 C 5.979348 4.406672 3.774514 2.452439 2.424829 23 C 6.327855 5.207199 4.270653 1.429236 2.801201 24 C 5.545034 4.944346 3.764555 2.452854 2.425105 25 C 4.161400 3.763884 2.486768 3.718974 1.402459 26 C 3.865335 6.248178 5.757877 10.295888 6.765828 27 C 4.872882 7.237979 6.553767 10.527726 7.370427 28 C 6.127708 8.531067 7.906742 11.862533 8.750320 29 C 6.579259 8.992337 8.555217 12.914395 9.549921 30 C 5.874876 8.222852 7.968382 12.735884 9.099137 31 C 4.533495 6.861065 6.616156 11.495571 7.771082 32 H 6.766650 7.938102 7.054417 8.902609 7.150102 33 H 5.732908 7.627678 7.224645 11.299233 8.088717 34 H 2.431060 4.181522 3.166406 7.104314 3.778835 35 H 2.119283 4.263773 4.332874 9.803785 5.702936 36 H 3.492117 1.080562 2.215685 6.607512 2.940387 37 H 4.829216 2.742012 2.729825 4.583341 2.163138 38 H 6.866912 5.070022 4.648529 2.674750 3.408171 39 H 6.187050 5.883373 4.634018 2.675891 3.408471 40 H 3.783202 4.034591 2.687245 4.593216 2.152228 41 H 4.889330 7.133893 6.273798 9.762188 6.903708 42 H 7.643478 10.059034 9.631590 13.931792 10.620129 43 H 6.520704 8.784623 8.671304 13.631089 9.876851 44 H 3.383726 5.143323 5.012083 9.889197 6.133643 45 H 2.554144 3.924885 3.538966 8.136079 4.485795 46 H 2.767143 4.797980 4.189081 8.574506 5.085188 47 H 2.690780 4.482569 4.395143 9.433936 5.581216 48 H 3.436310 5.707174 5.403769 10.242320 6.526812 21 22 23 24 25 21 C 0.000000 22 C 1.385203 0.000000 23 C 2.411816 1.402740 0.000000 24 C 2.790074 2.427806 1.401745 0.000000 25 C 2.415414 2.790016 2.411793 1.386223 0.000000 26 C 8.038705 9.080445 9.035664 7.927236 6.716381 27 C 8.702533 9.610722 9.366152 8.144285 7.059330 28 C 10.085829 10.994166 10.725085 9.481188 8.420640 29 C 10.849299 11.857314 11.714448 10.524979 9.383038 30 C 10.333152 11.441162 11.461186 10.366250 9.135304 31 C 8.979320 10.111174 10.192693 9.150229 7.887621 32 H 7.922784 8.373451 8.107643 7.346613 6.837498 33 H 9.103538 10.068828 10.130477 9.229351 8.171980 34 H 5.108959 6.003732 5.850935 4.734190 3.541333 35 H 6.804334 8.074431 8.403727 7.546533 6.171367 36 H 2.932350 4.252803 5.275532 5.288160 4.291224 37 H 1.085076 2.133079 3.389864 3.874912 3.403885 38 H 2.147336 1.084662 2.159170 3.410175 3.874649 39 H 3.874844 3.410468 2.158383 1.084778 2.148391 40 H 3.397309 3.874184 3.395172 2.143040 1.084191 41 H 8.253282 9.046853 8.671147 7.397536 6.413880 42 H 11.926504 12.923479 12.751660 11.541546 10.421506 43 H 11.064667 12.224878 12.327787 11.278529 10.014894 44 H 7.098091 8.256950 8.570631 7.793896 6.557356 45 H 5.425986 6.527669 6.827935 6.109328 4.918596 46 H 6.442098 7.429286 7.308227 6.150770 4.920422 47 H 6.779028 7.935149 8.090045 7.124699 5.812729 48 H 7.832579 8.935468 8.935616 7.822558 6.540378 26 27 28 29 30 26 C 0.000000 27 C 1.395910 0.000000 28 C 2.410304 1.386701 0.000000 29 C 2.829280 2.430473 1.386428 0.000000 30 C 2.445868 2.787276 2.383030 1.391386 0.000000 31 C 1.396727 2.380961 2.724299 2.396730 1.385629 32 H 5.638289 5.629429 6.454819 7.218833 7.226499 33 H 3.163245 3.683951 4.097674 4.094863 3.621598 34 H 3.196219 3.611385 4.996522 5.879398 5.636228 35 H 2.765112 4.043005 5.001111 5.058356 4.105295 36 H 7.302313 8.314189 9.602142 10.032829 9.218688 37 H 8.341782 9.146896 10.517365 11.167262 10.526663 38 H 10.058659 10.634528 12.020269 12.854084 12.391830 39 H 8.150277 8.182509 9.465007 10.601117 10.584263 40 H 5.897495 6.123923 7.462374 8.473591 8.317797 41 H 2.147497 1.082750 2.148322 3.405875 3.869937 42 H 3.913246 3.406977 2.148860 1.084163 2.164793 43 H 3.413056 3.871190 3.380956 2.164690 1.084449 44 H 2.742011 3.991972 4.931931 4.989353 4.054716 45 H 3.462761 4.491335 5.717433 6.141307 5.436162 46 H 3.324129 3.653954 4.733636 5.438520 5.221747 47 H 4.007963 4.727080 5.638553 5.958998 5.404777 48 H 2.666614 3.192121 3.927455 4.234301 3.845797 31 32 33 34 35 31 C 0.000000 32 H 6.485883 0.000000 33 H 3.118429 4.162490 0.000000 34 H 4.435591 5.020111 4.971540 0.000000 35 H 2.833861 7.123859 4.783826 3.479599 0.000000 36 H 7.858927 8.741168 8.550631 5.223974 5.207011 37 H 9.149338 8.377446 9.278888 5.637139 6.817703 38 H 11.045724 9.127281 10.908397 7.027128 8.943013 39 H 9.445622 7.402271 9.505463 5.022536 8.084629 40 H 7.129661 6.475950 7.586013 2.757360 5.630162 41 H 3.369531 5.288580 4.240784 3.171407 4.523046 42 H 3.390734 8.002101 4.862026 6.933426 6.065332 43 H 2.136356 8.015609 4.126209 6.557514 4.577486 44 H 2.809093 5.155181 2.682098 3.643060 2.561365 45 H 4.107627 4.597734 3.789300 2.556661 3.021118 46 H 4.247833 7.419811 6.259214 2.651603 3.062893 47 H 4.427759 8.597278 6.840043 3.881777 2.513497 48 H 3.064319 7.889438 5.745008 3.746688 2.475770 36 37 38 39 40 36 H 0.000000 37 H 2.312884 0.000000 38 H 4.712850 2.457190 0.000000 39 H 6.302129 4.959649 4.305822 0.000000 40 H 4.763118 4.300682 4.958828 2.472911 0.000000 41 H 8.210929 8.808419 10.092371 7.334103 5.433730 42 H 11.095614 12.250371 13.925593 11.576197 9.491766 43 H 9.731311 11.175089 13.144383 11.548675 9.238921 44 H 6.034497 7.109507 9.064454 8.308964 6.115172 45 H 4.830485 5.527182 7.346009 6.681136 4.607156 46 H 5.808970 6.878082 8.454571 6.377206 4.041221 47 H 5.372696 6.965365 8.864421 7.543094 5.155822 48 H 6.703285 8.112593 9.924792 8.087686 5.702716 41 42 43 44 45 41 H 0.000000 42 H 4.291289 0.000000 43 H 4.953930 2.522943 0.000000 44 H 4.477060 5.989579 4.533643 0.000000 45 H 4.567112 7.200578 6.087145 1.772236 0.000000 46 H 3.494835 6.393031 6.056473 4.767276 4.408127 47 H 4.896585 6.872470 5.984035 4.909721 4.823195 48 H 3.556775 5.130747 4.542091 4.415795 4.737550 46 47 48 46 H 0.000000 47 H 1.775401 0.000000 48 H 1.774650 1.771091 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2295883 0.0722156 0.0655257 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2349990263 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-53453.chk" B after Tr= 0.000015 0.000007 -0.000010 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40649283. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 3446. Iteration 1 A*A^-1 deviation from orthogonality is 2.48D-15 for 3015 2545. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 3446. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3642 725. Error on total polarization charges = 0.00935 SCF Done: E(RAPF) = -1794.20712089 A.U. after 4 cycles NFock= 4 Conv=0.21D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000003 0.000000215 0.000000058 2 9 0.000000198 0.000000848 0.000000424 3 9 -0.000000070 0.000000698 0.000000138 4 8 -0.000000081 0.000000156 -0.000000079 5 7 0.000000471 -0.000000135 0.000000507 6 7 0.000000270 -0.000000325 0.000000490 7 7 0.000000528 -0.000000197 0.000000623 8 7 0.000000029 -0.000000200 -0.000000082 9 7 -0.000000398 -0.000001673 -0.000000824 10 6 0.000000439 -0.000000443 0.000000456 11 6 0.000000449 0.000000146 0.000000592 12 6 0.000000361 0.000000241 0.000000328 13 6 0.000000126 0.000000156 0.000000244 14 6 -0.000000049 0.000000340 -0.000000011 15 6 -0.000000316 0.000000626 -0.000000206 16 6 -0.000000324 0.000000305 -0.000000057 17 6 -0.000000036 -0.000000107 -0.000000231 18 6 -0.000000152 -0.000000217 -0.000000168 19 6 -0.000000355 -0.000001444 -0.000000725 20 6 -0.000000235 -0.000000513 -0.000000470 21 6 -0.000000199 -0.000000770 -0.000000419 22 6 -0.000000416 -0.000000975 -0.000000453 23 6 -0.000000262 -0.000001152 -0.000000612 24 6 -0.000000338 -0.000000891 -0.000000737 25 6 -0.000000379 -0.000000563 -0.000000495 26 6 0.000000154 0.000000511 0.000000213 27 6 0.000000072 0.000000462 0.000000091 28 6 0.000000041 0.000000780 0.000000051 29 6 0.000000148 0.000000940 0.000000426 30 6 0.000000208 0.000000989 0.000000483 31 6 0.000000123 0.000000861 0.000000198 32 1 0.000000502 -0.000000660 0.000000506 33 1 0.000000548 0.000000278 0.000000748 34 1 -0.000000098 -0.000000058 -0.000000124 35 1 0.000000059 0.000000604 0.000000177 36 1 -0.000000146 -0.000000180 -0.000000221 37 1 -0.000000100 -0.000000745 -0.000000271 38 1 -0.000000233 -0.000001222 -0.000000489 39 1 -0.000000397 -0.000000961 -0.000000719 40 1 -0.000000289 -0.000000467 -0.000000463 41 1 -0.000000060 0.000000294 0.000000030 42 1 0.000000157 0.000001135 0.000000425 43 1 0.000000303 0.000001178 0.000000578 44 1 0.000000354 0.000000256 0.000000566 45 1 0.000000247 -0.000000025 0.000000305 46 1 -0.000000297 0.000000436 -0.000000327 47 1 -0.000000316 0.000000689 -0.000000302 48 1 -0.000000239 0.000000777 -0.000000169 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001673 RMS 0.000000499 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000254 RMS 0.000000050 Search for a local minimum. Step number 203 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 203 DE= -3.18D-12 DEPred=-9.68D-12 R= 3.29D-01 Trust test= 3.29D-01 RLast= 6.41D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 -1 -1 0 ITU= 0 -1 0 -1 -1 -1 0 -1 0 0 0 -1 -1 0 -1 -1 0 0 -1 0 ITU= 0 -1 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 0 0 -1 0 ITU= -1 -1 0 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 -1 -1 0 -1 ITU= 0 0 -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 Eigenvalues --- 0.00222 0.00286 0.00302 0.00402 0.00504 Eigenvalues --- 0.00813 0.00948 0.01268 0.01473 0.01637 Eigenvalues --- 0.01795 0.01929 0.02049 0.02068 0.02079 Eigenvalues --- 0.02129 0.02143 0.02154 0.02175 0.02186 Eigenvalues --- 0.02195 0.02202 0.02213 0.02229 0.02234 Eigenvalues --- 0.02255 0.02268 0.02290 0.02305 0.02413 Eigenvalues --- 0.02476 0.02502 0.03123 0.04586 0.04694 Eigenvalues --- 0.04884 0.05088 0.05497 0.05563 0.05582 Eigenvalues --- 0.05801 0.06104 0.06284 0.06627 0.07318 Eigenvalues --- 0.07400 0.08459 0.08638 0.09900 0.12600 Eigenvalues --- 0.15078 0.15507 0.15784 0.15944 0.15959 Eigenvalues --- 0.15994 0.16001 0.16002 0.16011 0.16021 Eigenvalues --- 0.16026 0.16121 0.16191 0.16967 0.18637 Eigenvalues --- 0.19119 0.19349 0.20690 0.21998 0.22062 Eigenvalues --- 0.22355 0.22818 0.23015 0.23409 0.23760 Eigenvalues --- 0.23982 0.24477 0.24678 0.24852 0.24981 Eigenvalues --- 0.25087 0.25173 0.25808 0.26404 0.26583 Eigenvalues --- 0.27226 0.28521 0.29405 0.30088 0.31096 Eigenvalues --- 0.32188 0.33623 0.34445 0.34502 0.34532 Eigenvalues --- 0.34671 0.34741 0.34816 0.34997 0.35354 Eigenvalues --- 0.35415 0.35439 0.35466 0.35496 0.35577 Eigenvalues --- 0.35686 0.35982 0.36126 0.36543 0.37110 Eigenvalues --- 0.39627 0.40892 0.41299 0.42137 0.42340 Eigenvalues --- 0.42872 0.44216 0.45320 0.45568 0.46570 Eigenvalues --- 0.46785 0.46879 0.47225 0.47366 0.47549 Eigenvalues --- 0.47935 0.48504 0.49181 0.51298 0.51475 Eigenvalues --- 0.52637 0.53756 0.54057 0.56218 0.59269 Eigenvalues --- 0.65091 0.67583 1.26679 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 203 202 201 200 199 198 197 196 195 194 RFO step: Lambda=-3.44061841D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.21648127D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002105 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28399 -0.00000 0.00000 -0.00000 -0.00000 3.28399 R2 3.24078 -0.00000 0.00000 -0.00000 -0.00000 3.24078 R3 2.56039 0.00000 0.00000 0.00000 0.00000 2.56040 R4 2.54003 -0.00000 0.00000 -0.00000 -0.00000 2.54003 R5 2.65202 -0.00000 0.00000 -0.00000 -0.00000 2.65202 R6 1.84701 -0.00000 0.00000 -0.00000 -0.00000 1.84701 R7 2.55187 -0.00000 0.00000 -0.00000 -0.00000 2.55187 R8 2.54375 0.00000 0.00000 0.00000 0.00000 2.54375 R9 2.73198 -0.00000 0.00000 -0.00000 -0.00000 2.73198 R10 2.49770 -0.00000 0.00000 0.00000 0.00000 2.49770 R11 2.56659 0.00000 0.00000 -0.00000 -0.00000 2.56659 R12 2.49785 -0.00000 0.00000 -0.00000 -0.00000 2.49785 R13 2.46561 0.00000 0.00000 0.00000 0.00000 2.46561 R14 2.60519 -0.00000 0.00000 0.00000 0.00000 2.60519 R15 2.19787 0.00000 0.00000 0.00000 0.00000 2.19787 R16 2.04441 0.00000 0.00000 0.00000 0.00000 2.04441 R17 2.04293 -0.00000 0.00000 -0.00000 -0.00000 2.04293 R18 2.93706 0.00000 0.00000 0.00000 0.00000 2.93706 R19 2.06209 -0.00000 0.00000 -0.00000 -0.00000 2.06209 R20 2.06233 0.00000 0.00000 0.00000 0.00000 2.06233 R21 2.95973 0.00000 0.00000 -0.00000 -0.00000 2.95973 R22 2.88182 0.00000 0.00000 0.00000 0.00000 2.88182 R23 2.89967 0.00000 0.00000 0.00000 0.00000 2.89967 R24 2.84265 0.00000 0.00000 0.00000 0.00000 2.84265 R25 2.06638 -0.00000 0.00000 -0.00000 -0.00000 2.06638 R26 2.06435 0.00000 0.00000 0.00000 0.00000 2.06435 R27 2.06555 -0.00000 0.00000 -0.00000 -0.00000 2.06555 R28 2.06492 0.00000 0.00000 0.00000 0.00000 2.06492 R29 2.59246 -0.00000 0.00000 0.00000 0.00000 2.59246 R30 2.04197 -0.00000 0.00000 -0.00000 -0.00000 2.04197 R31 2.77702 -0.00000 0.00000 -0.00000 -0.00000 2.77702 R32 2.70086 0.00000 0.00000 0.00000 0.00000 2.70086 R33 2.65142 -0.00000 0.00000 0.00000 0.00000 2.65142 R34 2.65026 -0.00000 0.00000 -0.00000 -0.00000 2.65026 R35 2.61765 -0.00000 0.00000 -0.00000 -0.00000 2.61765 R36 2.05050 -0.00000 0.00000 -0.00000 -0.00000 2.05050 R37 2.65080 0.00000 0.00000 0.00000 0.00000 2.65080 R38 2.04971 0.00000 0.00000 0.00000 0.00000 2.04971 R39 2.64891 0.00000 0.00000 0.00000 0.00000 2.64891 R40 2.61958 0.00000 0.00000 0.00000 0.00000 2.61958 R41 2.04993 0.00000 0.00000 0.00000 0.00000 2.04993 R42 2.04882 -0.00000 0.00000 -0.00000 -0.00000 2.04882 R43 2.63789 0.00000 0.00000 0.00000 0.00000 2.63789 R44 2.63943 0.00000 0.00000 0.00000 0.00000 2.63943 R45 2.62049 0.00000 0.00000 0.00000 0.00000 2.62049 R46 2.04610 0.00000 0.00000 0.00000 0.00000 2.04610 R47 2.61997 -0.00000 0.00000 -0.00000 -0.00000 2.61997 R48 2.62934 -0.00000 0.00000 0.00000 0.00000 2.62934 R49 2.04877 -0.00000 0.00000 -0.00000 -0.00000 2.04877 R50 2.61846 -0.00000 0.00000 -0.00000 -0.00000 2.61846 R51 2.04931 -0.00000 0.00000 -0.00000 -0.00000 2.04931 A1 1.56409 -0.00000 0.00000 0.00000 0.00000 1.56409 A2 1.85758 -0.00000 0.00000 -0.00000 -0.00000 1.85758 A3 1.91338 0.00000 0.00000 0.00000 0.00000 1.91338 A4 2.11061 -0.00000 0.00000 -0.00000 -0.00000 2.11061 A5 2.25878 -0.00000 0.00000 -0.00000 -0.00000 2.25878 A6 1.78734 -0.00000 0.00000 -0.00000 -0.00000 1.78733 A7 1.78476 -0.00000 0.00000 0.00000 0.00000 1.78476 A8 1.96107 -0.00000 0.00000 -0.00000 -0.00000 1.96107 A9 2.01072 0.00000 0.00000 0.00000 0.00000 2.01072 A10 2.12132 -0.00000 0.00000 -0.00000 -0.00000 2.12132 A11 2.15113 -0.00000 0.00000 0.00000 0.00000 2.15113 A12 1.92858 -0.00000 0.00000 -0.00000 -0.00000 1.92858 A13 2.14607 0.00000 0.00000 0.00000 0.00000 2.14607 A14 2.20848 0.00000 0.00000 0.00000 0.00000 2.20848 A15 1.96939 -0.00000 0.00000 -0.00000 -0.00000 1.96939 A16 1.89858 0.00000 0.00000 0.00000 0.00000 1.89858 A17 1.85784 0.00000 0.00000 -0.00000 -0.00000 1.85784 A18 1.92835 0.00000 0.00000 0.00000 0.00000 1.92835 A19 1.91199 0.00000 0.00000 -0.00000 -0.00000 1.91199 A20 1.89515 -0.00000 0.00000 -0.00000 -0.00000 1.89515 A21 1.91794 -0.00000 0.00000 -0.00000 -0.00000 1.91794 A22 1.92584 -0.00000 0.00000 0.00000 0.00000 1.92584 A23 1.87165 -0.00000 0.00000 -0.00000 -0.00000 1.87165 A24 1.90699 0.00000 0.00000 0.00000 0.00000 1.90699 A25 1.91502 0.00000 0.00000 0.00000 0.00000 1.91502 A26 1.92623 -0.00000 0.00000 0.00000 0.00000 1.92623 A27 1.94689 -0.00000 0.00000 -0.00000 -0.00000 1.94689 A28 1.92833 0.00000 0.00000 0.00000 0.00000 1.92833 A29 1.88421 0.00000 0.00000 -0.00000 -0.00000 1.88421 A30 1.91082 -0.00000 0.00000 -0.00000 -0.00000 1.91082 A31 1.90224 0.00000 0.00000 0.00000 0.00000 1.90224 A32 1.89015 -0.00000 0.00000 -0.00000 -0.00000 1.89015 A33 1.92431 -0.00000 0.00000 -0.00000 -0.00000 1.92431 A34 1.92629 0.00000 0.00000 0.00000 0.00000 1.92629 A35 1.93095 0.00000 0.00000 0.00000 0.00000 1.93096 A36 1.89643 0.00000 0.00000 -0.00000 -0.00000 1.89643 A37 1.89567 0.00000 0.00000 -0.00000 -0.00000 1.89567 A38 1.88930 -0.00000 0.00000 -0.00000 -0.00000 1.88930 A39 1.98177 0.00000 0.00000 -0.00000 -0.00000 1.98177 A40 2.14274 0.00000 0.00000 0.00000 0.00000 2.14274 A41 2.15838 -0.00000 0.00000 -0.00000 -0.00000 2.15838 A42 1.92822 0.00000 0.00000 0.00000 0.00000 1.92822 A43 2.10590 -0.00000 0.00000 -0.00000 -0.00000 2.10590 A44 2.24879 0.00000 0.00000 0.00000 0.00000 2.24879 A45 1.98955 0.00000 0.00000 -0.00000 -0.00000 1.98955 A46 2.08860 -0.00000 0.00000 -0.00000 -0.00000 2.08860 A47 2.20493 0.00000 0.00000 0.00000 0.00000 2.20493 A48 2.11548 -0.00000 0.00000 -0.00000 -0.00000 2.11548 A49 2.09345 0.00000 0.00000 0.00000 0.00000 2.09345 A50 2.07426 0.00000 0.00000 -0.00000 -0.00000 2.07426 A51 2.10897 0.00000 0.00000 0.00000 0.00000 2.10897 A52 2.09847 0.00000 0.00000 0.00000 0.00000 2.09847 A53 2.07560 -0.00000 0.00000 -0.00000 -0.00000 2.07560 A54 2.09063 -0.00000 0.00000 0.00000 0.00000 2.09063 A55 2.09951 0.00000 0.00000 -0.00000 -0.00000 2.09951 A56 2.09301 0.00000 0.00000 0.00000 0.00000 2.09301 A57 2.09417 0.00000 0.00000 0.00000 0.00000 2.09417 A58 2.09597 0.00000 0.00000 0.00000 0.00000 2.09597 A59 2.09304 -0.00000 0.00000 -0.00000 -0.00000 2.09304 A60 2.09057 -0.00000 0.00000 0.00000 0.00000 2.09057 A61 2.09303 0.00000 0.00000 0.00000 0.00000 2.09303 A62 2.09958 0.00000 0.00000 -0.00000 -0.00000 2.09958 A63 2.10886 0.00000 0.00000 0.00000 0.00000 2.10886 A64 2.08274 0.00000 0.00000 0.00000 0.00000 2.08274 A65 2.09156 -0.00000 0.00000 -0.00000 -0.00000 2.09156 A66 2.09976 -0.00000 0.00000 -0.00000 -0.00000 2.09976 A67 2.14152 0.00000 0.00000 0.00000 0.00000 2.14152 A68 2.04182 -0.00000 0.00000 -0.00000 -0.00000 2.04182 A69 2.09510 0.00000 0.00000 0.00000 0.00000 2.09510 A70 2.08655 -0.00000 0.00000 -0.00000 -0.00000 2.08655 A71 2.10154 0.00000 0.00000 0.00000 0.00000 2.10154 A72 2.07013 -0.00000 0.00000 -0.00000 -0.00000 2.07013 A73 2.07623 0.00000 0.00000 0.00000 0.00000 2.07623 A74 2.13682 -0.00000 0.00000 -0.00000 -0.00000 2.13682 A75 2.06226 0.00000 0.00000 0.00000 0.00000 2.06226 A76 2.10090 -0.00000 0.00000 -0.00000 -0.00000 2.10090 A77 2.12003 -0.00000 0.00000 -0.00000 -0.00000 2.12003 A78 2.08259 0.00000 0.00000 0.00000 0.00000 2.08259 A79 2.11945 -0.00000 0.00000 -0.00000 -0.00000 2.11945 A80 2.08114 -0.00000 0.00000 0.00000 0.00000 2.08114 A81 2.08334 0.00000 0.00000 0.00000 0.00000 2.08334 A82 2.05206 -0.00000 0.00000 -0.00000 -0.00000 2.05206 A83 2.14778 -0.00000 0.00000 -0.00000 -0.00000 2.14778 A84 3.14103 0.00000 0.00000 -0.00000 -0.00000 3.14103 A85 3.14245 -0.00000 0.00000 -0.00000 -0.00000 3.14245 D1 0.00082 -0.00000 0.00000 -0.00000 -0.00000 0.00082 D2 3.11687 -0.00000 0.00000 -0.00000 -0.00000 3.11686 D3 0.00676 0.00000 0.00000 0.00000 0.00000 0.00676 D4 -3.11186 0.00000 0.00000 -0.00000 -0.00000 -3.11186 D5 1.27053 0.00000 0.00000 -0.00000 -0.00000 1.27053 D6 -0.83348 -0.00000 0.00000 -0.00000 -0.00000 -0.83348 D7 -2.93207 0.00000 0.00000 -0.00000 -0.00000 -2.93207 D8 0.00187 -0.00000 0.00000 -0.00000 -0.00000 0.00186 D9 3.11518 -0.00000 0.00000 -0.00000 -0.00000 3.11518 D10 -0.00285 0.00000 0.00000 0.00000 0.00000 -0.00285 D11 -3.13384 0.00000 0.00000 0.00000 0.00000 -3.13384 D12 -3.11304 0.00000 0.00000 0.00000 0.00000 -3.11304 D13 0.03915 0.00000 0.00000 0.00000 0.00000 0.03915 D14 -1.56341 0.00000 0.00000 -0.00000 -0.00000 -1.56341 D15 2.57340 -0.00000 0.00000 -0.00000 -0.00000 2.57340 D16 0.53431 -0.00000 0.00000 -0.00000 -0.00000 0.53431 D17 1.54370 0.00000 0.00000 -0.00000 -0.00000 1.54370 D18 -0.60267 -0.00000 0.00000 -0.00001 -0.00001 -0.60268 D19 -2.64176 -0.00000 0.00000 -0.00000 -0.00000 -2.64176 D20 -0.00034 0.00000 0.00000 0.00000 0.00000 -0.00034 D21 3.13367 0.00000 0.00000 0.00000 0.00000 3.13368 D22 -0.00129 -0.00000 0.00000 -0.00000 -0.00000 -0.00129 D23 -3.13516 -0.00000 0.00000 -0.00000 -0.00000 -3.13516 D24 0.00243 -0.00000 0.00000 -0.00000 -0.00000 0.00243 D25 3.13295 0.00000 0.00000 -0.00000 -0.00000 3.13295 D26 -0.00822 0.00000 0.00000 -0.00000 -0.00000 -0.00822 D27 -3.12400 0.00000 0.00000 0.00000 0.00000 -3.12400 D28 0.01375 0.00000 0.00000 0.00000 0.00000 0.01375 D29 3.14111 0.00000 0.00000 0.00000 0.00000 3.14111 D30 0.92107 -0.00000 0.00000 0.00000 0.00000 0.92107 D31 3.03642 -0.00000 0.00000 0.00000 0.00000 3.03642 D32 -1.13276 0.00000 0.00000 0.00000 0.00000 -1.13276 D33 3.05077 -0.00000 0.00000 0.00000 0.00000 3.05077 D34 -1.11706 -0.00000 0.00000 0.00000 0.00000 -1.11706 D35 0.99694 0.00000 0.00000 0.00000 0.00000 0.99694 D36 -1.14529 0.00000 0.00000 0.00000 0.00000 -1.14529 D37 0.97006 -0.00000 0.00000 0.00000 0.00000 0.97006 D38 3.08406 0.00000 0.00000 0.00000 0.00000 3.08406 D39 -1.05488 0.00000 0.00000 -0.00000 -0.00000 -1.05488 D40 1.07487 0.00000 0.00000 -0.00000 -0.00000 1.07487 D41 3.13880 0.00000 0.00000 -0.00000 -0.00000 3.13880 D42 3.11775 0.00000 0.00000 0.00000 0.00000 3.11775 D43 -1.03568 0.00000 0.00000 0.00000 0.00000 -1.03568 D44 1.02825 0.00000 0.00000 0.00000 0.00000 1.02825 D45 1.01057 -0.00000 0.00000 -0.00000 -0.00000 1.01057 D46 3.14033 -0.00000 0.00000 -0.00000 -0.00000 3.14033 D47 -1.07893 -0.00000 0.00000 -0.00000 -0.00000 -1.07893 D48 -0.01249 0.00000 0.00000 0.00000 0.00000 -0.01249 D49 -3.14008 0.00000 0.00000 0.00000 0.00000 -3.14008 D50 2.06998 -0.00000 0.00000 -0.00000 -0.00000 2.06998 D51 -1.05761 -0.00000 0.00000 -0.00000 -0.00000 -1.05761 D52 -2.11083 0.00000 0.00000 0.00000 0.00000 -2.11083 D53 1.04477 0.00000 0.00000 0.00000 0.00000 1.04477 D54 1.00718 0.00000 0.00000 -0.00000 -0.00000 1.00718 D55 3.10242 0.00000 0.00000 -0.00000 -0.00000 3.10242 D56 -1.09012 0.00000 0.00000 -0.00000 -0.00000 -1.09013 D57 -1.13264 -0.00000 0.00000 -0.00000 -0.00000 -1.13264 D58 0.96261 -0.00000 0.00000 -0.00000 -0.00000 0.96260 D59 3.05324 -0.00000 0.00000 -0.00000 -0.00000 3.05324 D60 3.08600 0.00000 0.00000 -0.00000 -0.00000 3.08599 D61 -1.10194 -0.00000 0.00000 -0.00000 -0.00000 -1.10195 D62 0.98869 0.00000 0.00000 -0.00000 -0.00000 0.98869 D63 2.36177 0.00000 0.00000 0.00001 0.00001 2.36178 D64 -0.80796 0.00000 0.00000 0.00001 0.00001 -0.80795 D65 -1.77058 0.00000 0.00000 0.00001 0.00001 -1.77058 D66 1.34287 0.00000 0.00000 0.00001 0.00001 1.34288 D67 0.30147 0.00000 0.00000 0.00001 0.00001 0.30148 D68 -2.86826 0.00000 0.00000 0.00001 0.00001 -2.86825 D69 -0.01286 -0.00000 0.00000 -0.00000 -0.00000 -0.01286 D70 -3.13910 -0.00000 0.00000 -0.00000 -0.00000 -3.13910 D71 3.10336 -0.00000 0.00000 0.00000 0.00000 3.10336 D72 -0.02288 0.00000 0.00000 0.00000 0.00000 -0.02288 D73 2.86910 0.00000 0.00000 0.00003 0.00003 2.86913 D74 -0.27394 0.00000 0.00000 0.00003 0.00003 -0.27391 D75 -0.28864 0.00000 0.00000 0.00003 0.00003 -0.28861 D76 2.85151 0.00000 0.00000 0.00003 0.00003 2.85154 D77 3.12972 0.00000 0.00000 0.00000 0.00000 3.12972 D78 -0.03088 0.00000 0.00000 0.00000 0.00000 -0.03088 D79 -0.01044 -0.00000 0.00000 0.00000 0.00000 -0.01044 D80 3.11214 0.00000 0.00000 0.00000 0.00000 3.11215 D81 -3.13286 -0.00000 0.00000 -0.00000 -0.00000 -3.13286 D82 0.00039 0.00000 0.00000 -0.00000 -0.00000 0.00039 D83 0.00732 -0.00000 0.00000 -0.00000 -0.00000 0.00732 D84 3.14057 0.00000 0.00000 -0.00000 -0.00000 3.14057 D85 0.00632 0.00000 0.00000 -0.00000 -0.00000 0.00632 D86 3.13841 0.00000 0.00000 0.00000 0.00000 3.13841 D87 -3.11651 -0.00000 0.00000 -0.00000 -0.00000 -3.11651 D88 0.01558 -0.00000 0.00000 -0.00000 -0.00000 0.01558 D89 3.13927 -0.00000 0.00000 -0.00000 -0.00000 3.13927 D90 0.00104 -0.00000 0.00000 -0.00000 -0.00000 0.00104 D91 0.00714 -0.00000 0.00000 -0.00000 -0.00000 0.00714 D92 -3.13109 -0.00000 0.00000 -0.00000 -0.00000 -3.13109 D93 3.14085 -0.00000 0.00000 0.00000 0.00000 3.14085 D94 0.00279 -0.00000 0.00000 -0.00000 -0.00000 0.00279 D95 -0.00411 -0.00000 0.00000 0.00000 0.00000 -0.00411 D96 3.14101 -0.00000 0.00000 0.00000 0.00000 3.14101 D97 -0.00013 0.00000 0.00000 0.00000 0.00000 -0.00013 D98 -3.13335 -0.00000 0.00000 0.00000 0.00000 -3.13335 D99 3.13792 0.00000 0.00000 0.00000 0.00000 3.13792 D100 0.00470 -0.00000 0.00000 0.00000 0.00000 0.00470 D101 -3.12829 -0.00000 0.00000 0.00000 0.00000 -3.12829 D102 0.01275 -0.00000 0.00000 0.00000 0.00000 0.01275 D103 0.00008 0.00000 0.00000 0.00000 0.00000 0.00008 D104 3.14111 0.00000 0.00000 0.00000 0.00000 3.14111 D105 -0.01083 -0.00000 0.00000 -0.00000 -0.00000 -0.01083 D106 3.12856 -0.00000 0.00000 -0.00000 -0.00000 3.12856 D107 -3.13885 -0.00000 0.00000 -0.00000 -0.00000 -3.13886 D108 0.00054 -0.00000 0.00000 -0.00000 -0.00000 0.00054 D109 3.14109 0.00000 0.00000 -0.00000 -0.00000 3.14109 D110 -0.00063 0.00000 0.00000 -0.00000 -0.00000 -0.00063 D111 0.00006 0.00000 0.00000 0.00000 0.00000 0.00006 D112 3.14153 -0.00000 0.00000 0.00000 0.00000 3.14153 D113 -3.14116 -0.00000 0.00000 -0.00000 -0.00000 -3.14116 D114 0.00016 -0.00000 0.00000 -0.00000 -0.00000 0.00016 D115 0.00055 -0.00000 0.00000 -0.00000 -0.00000 0.00055 D116 -3.14131 -0.00000 0.00000 -0.00000 -0.00000 -3.14131 D117 0.00006 0.00000 0.00000 0.00000 0.00000 0.00006 D118 -3.14080 0.00000 0.00000 0.00000 0.00000 -3.14080 D119 -3.14126 -0.00000 0.00000 0.00000 0.00000 -3.14126 D120 0.00106 -0.00000 0.00000 0.00000 0.00000 0.00106 D121 3.13882 0.00000 0.00000 0.00000 0.00000 3.13882 D122 -0.00061 0.00000 0.00000 0.00000 0.00000 -0.00061 D123 -0.00349 0.00000 0.00000 0.00000 0.00000 -0.00349 D124 3.14026 0.00000 0.00000 0.00000 0.00000 3.14026 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 0.000021 0.000004 NO Predicted change in Energy=-9.368584D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965005 7.977807 6.696180 2 9 0 -2.000555 10.814035 2.790445 3 9 0 2.384592 9.355875 -0.047431 4 8 0 1.084286 8.430108 4.473324 5 7 0 1.112234 11.209731 5.093614 6 7 0 2.117110 10.937277 5.953586 7 7 0 2.694599 12.634670 4.573018 8 7 0 -0.488045 7.380429 6.491699 9 7 0 3.764724 4.202467 11.976111 10 6 0 3.038855 11.816498 5.600998 11 6 0 1.474418 12.219246 4.280177 12 6 0 -0.110568 10.438700 5.111384 13 6 0 -0.053999 9.196426 4.179093 14 6 0 -1.351652 8.342117 4.377332 15 6 0 -1.365907 7.116378 3.454369 16 6 0 -1.473552 7.894171 5.808172 17 6 0 -2.183210 7.277921 8.052648 18 6 0 -0.863215 7.031636 7.771603 19 6 0 2.980868 4.684904 11.265097 20 6 0 0.124511 6.436284 8.682369 21 6 0 -0.109843 6.366562 10.063973 22 6 0 0.820460 5.791101 10.913779 23 6 0 2.016712 5.277021 10.391875 24 6 0 2.266428 5.348591 9.014410 25 6 0 1.326445 5.923437 8.173222 26 6 0 0.067773 9.647529 2.727445 27 6 0 1.184456 9.289982 1.969985 28 6 0 1.297013 9.716448 0.655299 29 6 0 0.330567 10.498859 0.042114 30 6 0 -0.788110 10.862855 0.785097 31 6 0 -0.898399 10.436319 2.098821 32 1 0 3.991816 11.872389 6.110069 33 1 0 0.826378 12.616673 3.511537 34 1 0 0.907645 7.989445 5.327673 35 1 0 -2.211412 8.975229 4.141368 36 1 0 -2.733404 7.070025 8.959113 37 1 0 -1.019836 6.780953 10.485378 38 1 0 0.631567 5.744514 11.980850 39 1 0 3.191766 4.951526 8.610887 40 1 0 1.515263 5.972359 7.106721 41 1 0 1.959306 8.679500 2.416377 42 1 0 0.452555 10.813419 -0.988216 43 1 0 -1.576567 11.472911 0.358251 44 1 0 -0.940311 11.089424 4.830622 45 1 0 -0.256495 10.114574 6.143208 46 1 0 -0.483924 6.497376 3.634078 47 1 0 -2.259251 6.513441 3.636410 48 1 0 -1.368446 7.423868 2.405820 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.922307 0.000000 3 F 8.717428 5.423033 0.000000 4 O 4.641381 4.246343 4.794274 0.000000 5 N 5.444027 3.892379 5.611241 2.848130 0.000000 6 N 5.927715 5.193825 6.211649 3.089304 1.350393 7 N 7.630551 5.341980 5.674077 4.503487 2.192111 8 N 2.556170 5.270352 7.410442 2.765481 4.379393 9 N 9.349873 12.701485 13.154009 9.019397 10.173801 10 C 7.209806 5.856602 6.195762 4.069352 2.082660 11 C 6.598132 4.033529 5.268349 3.814063 1.346097 12 C 4.088445 3.016568 5.831955 2.422651 1.445700 13 C 4.036671 2.886881 4.882178 1.403391 2.499969 14 C 2.848277 3.008266 5.879265 2.439416 3.847987 15 C 3.715980 3.810018 5.598588 2.961013 5.058047 16 C 1.737810 4.232022 7.163096 2.934549 4.264952 17 C 1.714949 6.342573 9.528588 4.981528 5.922412 18 C 2.543481 6.357044 8.779956 4.077638 5.341395 19 C 8.189727 11.584496 12.253440 7.984470 9.173459 20 C 3.983259 7.641686 9.478470 4.755267 6.053144 21 C 4.700010 8.732641 10.835068 6.077790 7.046576 22 C 6.074502 9.958742 11.631949 6.965158 7.957449 23 C 6.765347 10.226373 11.213898 6.770571 8.005417 24 C 6.297211 9.317508 9.909049 5.613793 7.145472 25 C 4.981831 7.997572 8.971089 4.475633 6.121664 26 C 5.266552 2.375434 3.626658 2.358708 3.021610 27 C 6.424698 3.624940 2.348326 2.648797 3.667112 28 C 7.594729 4.078909 1.344125 4.034505 4.686436 29 C 7.841753 3.617567 2.352329 4.948075 5.160814 30 C 6.928440 2.343892 3.609727 4.798661 4.721753 31 C 5.608106 1.354903 4.068389 3.687030 3.689119 32 H 7.994289 6.931704 6.843304 4.793951 3.124786 33 H 6.784954 3.429435 5.072188 4.303356 2.136391 34 H 4.107355 4.782620 5.739359 0.977393 3.235256 35 H 2.844261 2.291431 6.230103 3.356929 4.116600 36 H 2.449199 7.253078 10.608338 6.045402 6.846034 37 H 4.424270 8.742971 11.364876 6.579653 7.295951 38 H 6.771313 10.820890 12.680480 7.986258 8.805320 39 H 7.122522 9.757395 9.747630 5.801848 7.474008 40 H 4.925765 7.377875 7.961520 3.627816 5.625398 41 H 6.561854 4.514052 2.590116 2.249197 3.779841 42 H 8.875266 4.505112 2.596590 5.992301 6.130326 43 H 7.369725 2.555279 4.509679 5.768241 5.451842 44 H 4.154738 2.315659 6.152688 3.361341 2.072819 45 H 3.493934 3.843437 6.773107 2.724635 2.043143 46 H 4.209977 4.652464 5.472925 2.626608 5.185003 47 H 3.464772 4.390637 6.573842 3.943764 5.962005 48 H 4.611185 3.469975 4.882252 3.361990 5.264101 6 7 8 9 10 6 N 0.000000 7 N 2.262876 0.000000 8 N 4.441572 6.435651 0.000000 9 N 9.183850 11.271779 7.633103 0.000000 10 C 1.321727 1.358182 5.736818 9.957029 0.000000 11 C 2.203814 1.321808 5.670647 11.346438 2.086681 12 C 2.433194 3.602927 3.376504 10.051516 3.472307 13 C 3.300470 4.419445 2.972269 10.015775 4.295618 14 C 4.609962 5.902242 2.478146 10.052634 5.731077 15 C 5.742540 6.941947 3.172655 10.365054 6.789777 16 C 4.708980 6.432062 1.304747 8.894475 5.982423 17 C 6.024093 8.037139 2.306654 7.760793 7.340248 18 C 5.238469 7.367698 1.378609 6.862937 6.544661 19 C 8.249266 10.395415 6.487260 1.163064 9.107416 20 C 5.628112 7.868425 2.462858 5.393499 6.850909 21 C 6.538045 8.792307 3.732574 4.832375 7.715844 22 C 7.264154 9.515886 4.877801 3.510128 8.333807 23 C 7.193538 9.404979 5.090139 2.592299 8.170805 24 C 6.373723 8.543784 4.252007 3.511433 7.354036 25 C 5.539903 7.737827 2.871014 4.834140 6.654086 26 C 4.033760 4.385130 4.429253 11.351386 4.667875 27 C 4.410499 4.499250 5.185514 11.517949 4.796491 28 C 5.498621 5.081121 6.535057 12.831772 5.648376 29 C 6.191079 5.538902 7.210539 13.923300 6.322356 30 C 5.929513 5.442145 6.691983 13.795937 6.224789 31 C 4.919703 4.885083 5.366958 12.576426 5.447211 32 H 2.100819 2.150900 6.355509 9.658660 1.081856 33 H 3.232641 2.148794 6.166629 12.291532 3.146614 34 H 3.247197 5.033967 1.916718 8.167364 4.388974 35 H 5.086244 6.135697 3.322264 10.948821 6.145619 36 H 6.893208 8.925599 3.350540 7.716919 8.192980 37 H 6.903086 9.111478 4.073284 5.635858 8.104743 38 H 8.093178 10.325034 5.836140 3.492078 9.130529 39 H 6.636667 8.693806 4.891987 3.494869 7.497377 40 H 5.132480 7.224741 2.524709 5.648324 6.224348 41 H 4.199322 4.564551 4.928018 10.709429 4.598694 42 H 7.139657 6.266661 8.283675 14.924776 7.149325 43 H 6.725915 6.112021 7.453353 14.709297 6.993323 44 H 3.260679 3.958120 4.089054 10.982966 4.117751 45 H 2.519286 4.186327 2.765974 9.227458 3.748315 46 H 5.644309 6.975027 2.990953 9.638835 6.676212 47 H 6.640194 7.930153 3.470089 10.544169 7.749320 48 H 6.089317 6.953958 4.179880 11.327724 6.994902 11 12 13 14 15 11 C 0.000000 12 C 2.524565 0.000000 13 C 3.388763 1.554224 0.000000 14 C 4.798775 2.544560 1.566221 0.000000 15 C 5.898191 3.919107 2.563772 1.534438 0.000000 16 C 5.452666 2.969489 2.522874 1.504267 2.481318 17 C 7.212937 4.789301 4.818571 3.915603 4.673141 18 C 6.675768 4.387634 4.271682 3.671104 4.347228 19 C 10.383872 8.973925 8.931724 8.921168 9.263584 20 C 7.392171 5.369034 5.284859 4.934025 5.478673 21 C 8.379504 6.411743 6.530165 6.146771 6.769549 22 C 9.260312 7.492314 7.597164 7.345127 7.885389 23 C 9.265065 7.684520 7.632053 7.544231 7.934377 24 C 8.381297 6.840536 6.600795 6.599560 6.872626 25 C 7.403709 5.641583 5.345198 5.237461 5.562323 26 C 3.317129 2.518118 1.524994 2.537912 2.998430 27 C 3.741877 3.586785 2.534301 3.622929 3.665011 28 C 4.408538 4.728596 3.809564 4.770507 4.656855 29 C 4.714796 5.088783 4.354173 5.125965 5.095359 30 C 4.378860 4.399515 3.851638 4.424461 4.636265 31 C 3.683395 3.113875 2.564738 3.127737 3.616363 32 H 3.131471 4.458967 5.220925 6.634595 7.640521 33 H 1.081069 2.860235 3.594271 4.874961 5.921370 34 H 4.394279 2.661276 1.923745 2.476277 3.072548 35 H 4.912051 2.737923 2.169051 1.093480 2.154571 36 H 8.130971 5.747370 5.877872 4.951785 5.672249 37 H 8.619794 6.563969 6.821772 6.313126 7.047507 38 H 10.096184 8.353186 8.558803 8.276122 8.864130 39 H 8.632734 7.298014 6.942259 7.075433 7.214474 40 H 6.856720 5.154891 4.629059 4.613515 4.790573 41 H 4.029722 3.826516 2.725395 3.862851 3.818091 42 H 5.547658 6.136989 5.438046 6.176698 6.059000 43 H 5.024642 5.080454 4.701003 5.099556 5.348804 44 H 2.722205 1.091211 2.189402 2.814671 4.226144 45 H 3.300998 1.091336 2.177555 2.731171 4.177299 46 H 6.082133 4.225620 2.786888 2.169895 1.092406 47 H 6.849156 4.711693 3.515118 2.171810 1.093040 48 H 5.881388 4.241644 2.830941 2.174930 1.092708 16 17 18 19 20 16 C 0.000000 17 C 2.433321 0.000000 18 C 2.229695 1.371871 0.000000 19 C 7.740755 6.611450 5.699879 0.000000 20 C 3.597256 2.535839 1.469537 4.230437 0.000000 21 C 4.722832 3.029003 2.502969 3.717952 1.403073 22 C 5.979349 4.406670 3.774514 2.452439 2.424829 23 C 6.327856 5.207201 4.270654 1.429236 2.801202 24 C 5.545033 4.944349 3.764555 2.452855 2.425106 25 C 4.161399 3.763888 2.486768 3.718974 1.402459 26 C 3.865337 6.248180 5.757879 10.295886 6.765828 27 C 4.872882 7.237980 6.553767 10.527723 7.370426 28 C 6.127709 8.531068 7.906742 11.862530 8.750319 29 C 6.579261 8.992339 8.555218 12.914392 9.549921 30 C 5.874879 8.222855 7.968384 12.735882 9.099138 31 C 4.533498 6.861069 6.616159 11.495569 7.771083 32 H 6.766654 7.938116 7.054424 8.902599 7.150106 33 H 5.732907 7.627685 7.224647 11.299224 8.088716 34 H 2.431061 4.181524 3.166408 7.104312 3.778835 35 H 2.119283 4.263773 4.332874 9.803784 5.702935 36 H 3.492116 1.080562 2.215685 6.607516 2.940389 37 H 4.829220 2.742006 2.729825 4.583341 2.163138 38 H 6.866914 5.070018 4.648529 2.674751 3.408171 39 H 6.187048 5.883377 4.634019 2.675892 3.408471 40 H 3.783200 4.034597 2.687246 4.593216 2.152228 41 H 4.889328 7.133892 6.273797 9.762183 6.903705 42 H 7.643480 10.059037 9.631592 13.931789 10.620129 43 H 6.520707 8.784628 8.671308 13.631087 9.876852 44 H 3.383724 5.143326 5.012081 9.889185 6.133638 45 H 2.554147 3.924894 3.538967 8.136067 4.485791 46 H 2.767144 4.797977 4.189082 8.574514 5.085191 47 H 2.690779 4.482562 4.395141 9.433942 5.581216 48 H 3.436310 5.707171 5.403770 10.242326 6.526814 21 22 23 24 25 21 C 0.000000 22 C 1.385203 0.000000 23 C 2.411816 1.402741 0.000000 24 C 2.790073 2.427806 1.401745 0.000000 25 C 2.415414 2.790016 2.411793 1.386223 0.000000 26 C 8.038715 9.080454 9.035663 7.927224 6.716368 27 C 8.702542 9.610729 9.366149 8.144271 7.059316 28 C 10.085838 10.994174 10.725082 9.481175 8.420627 29 C 10.849309 11.857322 11.714446 10.524967 9.383026 30 C 10.333163 11.441171 11.461185 10.366239 9.135294 31 C 8.979332 10.111183 10.192693 9.150218 7.887610 32 H 7.922821 8.373481 8.107637 7.346570 6.837458 33 H 9.103561 10.068845 10.130471 9.229321 8.171951 34 H 5.108970 6.003740 5.850933 4.734177 3.541318 35 H 6.804337 8.074434 8.403727 7.546529 6.171363 36 H 2.932345 4.252800 5.275535 5.288167 4.291231 37 H 1.085076 2.133078 3.389864 3.874911 3.403885 38 H 2.147335 1.084662 2.159171 3.410175 3.874649 39 H 3.874843 3.410468 2.158384 1.084778 2.148391 40 H 3.397309 3.874184 3.395171 2.143039 1.084191 41 H 8.253289 9.046859 8.671143 7.397521 6.413864 42 H 11.926513 12.923487 12.751658 11.541534 10.421495 43 H 11.064679 12.224887 12.327786 11.278519 10.014884 44 H 7.098103 8.256957 8.570622 7.793871 6.557330 45 H 5.426003 6.527679 6.827926 6.109299 4.918566 46 H 6.442097 7.429286 7.308234 6.150783 4.920434 47 H 6.779019 7.935143 8.090050 7.124713 5.812743 48 H 7.832578 8.935468 8.935621 7.822566 6.540386 26 27 28 29 30 26 C 0.000000 27 C 1.395911 0.000000 28 C 2.410304 1.386701 0.000000 29 C 2.829280 2.430473 1.386428 0.000000 30 C 2.445868 2.787276 2.383030 1.391386 0.000000 31 C 1.396728 2.380961 2.724299 2.396730 1.385629 32 H 5.638284 5.629421 6.454808 7.218823 7.226491 33 H 3.163241 3.683948 4.097669 4.094858 3.621591 34 H 3.196218 3.611383 4.996521 5.879397 5.636228 35 H 2.765113 4.043005 5.001112 5.058358 4.105298 36 H 7.302316 8.314190 9.602143 10.032831 9.218692 37 H 8.341803 9.146915 10.517384 11.167281 10.526684 38 H 10.058673 10.634541 12.020282 12.854098 12.391844 39 H 8.150256 8.182486 9.464985 10.601096 10.584244 40 H 5.897470 6.123897 7.462350 8.473569 8.317777 41 H 2.147496 1.082750 2.148322 3.405875 3.869937 42 H 3.913246 3.406977 2.148860 1.084163 2.164793 43 H 3.413056 3.871190 3.380956 2.164689 1.084449 44 H 2.742015 3.991975 4.931936 4.989359 4.054722 45 H 3.462761 4.491334 5.717432 6.141308 5.436165 46 H 3.324127 3.653950 4.733633 5.438517 5.221746 47 H 4.007964 4.727079 5.638554 5.959000 5.404780 48 H 2.666615 3.192122 3.927457 4.234303 3.845798 31 32 33 34 35 31 C 0.000000 32 H 6.485878 0.000000 33 H 3.118423 4.162490 0.000000 34 H 4.435592 5.020110 4.971538 0.000000 35 H 2.833863 7.123858 4.783823 3.479599 0.000000 36 H 7.858931 8.741186 8.550640 5.223977 5.207010 37 H 9.149360 8.377511 9.278932 5.637159 6.817710 38 H 11.045739 9.127332 10.908427 7.027141 8.943016 39 H 9.445603 7.402196 9.505415 5.022515 8.084623 40 H 7.129640 6.475877 7.585962 2.757326 5.630156 41 H 3.369531 5.288571 4.240782 3.171405 4.523045 42 H 3.390734 8.002089 4.862020 6.933425 6.065335 43 H 2.136356 8.015602 4.126202 6.557514 4.577489 44 H 2.809099 5.155181 2.682100 3.643058 2.561364 45 H 4.107631 4.597734 3.789301 2.556657 3.021121 46 H 4.247832 7.419807 6.259209 2.651603 3.062893 47 H 4.427762 8.597276 6.840040 3.881777 2.513499 48 H 3.064319 7.889436 5.745005 3.746690 2.475770 36 37 38 39 40 36 H 0.000000 37 H 2.312869 0.000000 38 H 4.712844 2.457188 0.000000 39 H 6.302138 4.959649 4.305822 0.000000 40 H 4.763129 4.300683 4.958828 2.472909 0.000000 41 H 8.210928 8.808435 10.092382 7.334078 5.433701 42 H 11.095616 12.250391 13.925607 11.576176 9.491744 43 H 9.731316 11.175111 13.144398 11.548656 9.238903 44 H 6.034500 7.109537 9.064471 8.308926 6.115131 45 H 4.830495 5.527220 7.346030 6.681094 4.607107 46 H 5.808966 6.878076 8.454569 6.377224 4.041242 47 H 5.372688 6.965348 8.864410 7.543115 5.155849 48 H 6.703280 8.112590 9.924791 8.087698 5.702729 41 42 43 44 45 41 H 0.000000 42 H 4.291290 0.000000 43 H 4.953930 2.522943 0.000000 44 H 4.477062 5.989585 4.533650 0.000000 45 H 4.567108 7.200579 6.087150 1.772235 0.000000 46 H 3.494830 6.393029 6.056472 4.767275 4.408127 47 H 4.896583 6.872472 5.984039 4.909722 4.823197 48 H 3.556776 5.130749 4.542092 4.415796 4.737552 46 47 48 46 H 0.000000 47 H 1.775401 0.000000 48 H 1.774650 1.771091 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2295883 0.0722157 0.0655256 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2351321931 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-53453.chk" B after Tr= -0.000014 -0.000007 0.000010 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40649283. Iteration 1 A*A^-1 deviation from unit magnitude is 4.11D-15 for 764. Iteration 1 A*A^-1 deviation from orthogonality is 2.37D-15 for 1362 733. Iteration 1 A^-1*A deviation from unit magnitude is 4.33D-15 for 764. Iteration 1 A^-1*A deviation from orthogonality is 2.84D-15 for 1330 708. Error on total polarization charges = 0.00935 SCF Done: E(RAPF) = -1794.20712089 A.U. after 3 cycles NFock= 3 Conv=0.61D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000016 0.000000272 -0.000000102 2 9 0.000000368 0.000000753 0.000000479 3 9 0.000000048 0.000000685 0.000000022 4 8 -0.000000019 -0.000000001 0.000000005 5 7 0.000000187 0.000000089 0.000000359 6 7 0.000000494 -0.000000387 0.000000353 7 7 0.000000542 -0.000000213 0.000000748 8 7 -0.000000268 0.000000069 -0.000000319 9 7 -0.000000517 -0.000001615 -0.000000929 10 6 0.000000532 -0.000000315 0.000000531 11 6 0.000000602 -0.000000010 0.000000656 12 6 0.000000138 -0.000000025 0.000000358 13 6 0.000000007 0.000000436 -0.000000049 14 6 -0.000000059 0.000000519 0.000000058 15 6 -0.000000194 0.000000582 -0.000000216 16 6 0.000000037 0.000000126 -0.000000124 17 6 -0.000000206 -0.000000088 -0.000000106 18 6 -0.000000132 -0.000000310 -0.000000209 19 6 -0.000000280 -0.000001476 -0.000000652 20 6 -0.000000191 -0.000000567 -0.000000306 21 6 -0.000000169 -0.000000759 -0.000000307 22 6 -0.000000129 -0.000001086 -0.000000530 23 6 -0.000000472 -0.000001046 -0.000000706 24 6 -0.000000377 -0.000000923 -0.000000566 25 6 -0.000000201 -0.000000696 -0.000000480 26 6 0.000000082 0.000000538 0.000000120 27 6 -0.000000132 0.000000574 0.000000210 28 6 0.000000070 0.000000623 0.000000402 29 6 0.000000156 0.000001007 0.000000214 30 6 0.000000137 0.000001027 0.000000463 31 6 0.000000240 0.000000649 0.000000675 32 1 0.000000467 -0.000000620 0.000000501 33 1 0.000000522 0.000000269 0.000000719 34 1 -0.000000050 -0.000000063 -0.000000090 35 1 0.000000023 0.000000577 0.000000129 36 1 -0.000000098 -0.000000207 -0.000000118 37 1 -0.000000139 -0.000000667 -0.000000279 38 1 -0.000000210 -0.000001199 -0.000000514 39 1 -0.000000444 -0.000000981 -0.000000706 40 1 -0.000000347 -0.000000459 -0.000000521 41 1 -0.000000067 0.000000347 -0.000000076 42 1 0.000000157 0.000001151 0.000000360 43 1 0.000000257 0.000001204 0.000000560 44 1 0.000000363 0.000000325 0.000000439 45 1 0.000000246 -0.000000043 0.000000308 46 1 -0.000000378 0.000000451 -0.000000358 47 1 -0.000000346 0.000000696 -0.000000285 48 1 -0.000000234 0.000000790 -0.000000119 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001615 RMS 0.000000501 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000310 RMS 0.000000057 Search for a local minimum. Step number 204 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 204 DE= 5.28D-11 DEPred=-9.37D-12 R=-5.63D+00 Trust test=-5.63D+00 RLast= 6.33D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 -1 -1 ITU= 0 0 -1 0 -1 -1 -1 0 -1 0 0 0 -1 -1 0 -1 -1 0 0 -1 ITU= 0 0 -1 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 0 0 -1 ITU= 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 -1 -1 0 ITU= -1 0 0 -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 Eigenvalues --- 0.00222 0.00286 0.00302 0.00402 0.00504 Eigenvalues --- 0.00813 0.00948 0.01268 0.01473 0.01637 Eigenvalues --- 0.01795 0.01929 0.02049 0.02068 0.02079 Eigenvalues --- 0.02129 0.02143 0.02154 0.02175 0.02186 Eigenvalues --- 0.02195 0.02202 0.02213 0.02229 0.02234 Eigenvalues --- 0.02255 0.02268 0.02290 0.02305 0.02413 Eigenvalues --- 0.02476 0.02502 0.03123 0.04586 0.04694 Eigenvalues --- 0.04884 0.05088 0.05497 0.05563 0.05582 Eigenvalues --- 0.05801 0.06104 0.06284 0.06627 0.07318 Eigenvalues --- 0.07400 0.08459 0.08638 0.09900 0.12600 Eigenvalues --- 0.15078 0.15507 0.15784 0.15944 0.15959 Eigenvalues --- 0.15994 0.16001 0.16002 0.16011 0.16021 Eigenvalues --- 0.16026 0.16121 0.16191 0.16967 0.18637 Eigenvalues --- 0.19119 0.19349 0.20690 0.21998 0.22062 Eigenvalues --- 0.22355 0.22818 0.23015 0.23409 0.23760 Eigenvalues --- 0.23982 0.24477 0.24678 0.24852 0.24981 Eigenvalues --- 0.25087 0.25173 0.25808 0.26404 0.26583 Eigenvalues --- 0.27226 0.28521 0.29405 0.30088 0.31096 Eigenvalues --- 0.32188 0.33623 0.34445 0.34502 0.34532 Eigenvalues --- 0.34671 0.34741 0.34816 0.34997 0.35354 Eigenvalues --- 0.35415 0.35439 0.35466 0.35496 0.35577 Eigenvalues --- 0.35686 0.35982 0.36126 0.36543 0.37110 Eigenvalues --- 0.39627 0.40892 0.41299 0.42137 0.42340 Eigenvalues --- 0.42872 0.44216 0.45320 0.45568 0.46570 Eigenvalues --- 0.46785 0.46879 0.47225 0.47366 0.47549 Eigenvalues --- 0.47935 0.48504 0.49181 0.51298 0.51475 Eigenvalues --- 0.52637 0.53756 0.54057 0.56218 0.59269 Eigenvalues --- 0.65091 0.67583 1.26679 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 204 203 202 201 200 199 198 197 196 195 RFO step: Lambda=-3.87489788D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.21648123D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002072 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28399 -0.00000 0.00000 0.00000 0.00000 3.28399 R2 3.24078 0.00000 0.00000 0.00000 0.00000 3.24078 R3 2.56040 -0.00000 0.00000 -0.00000 -0.00000 2.56039 R4 2.54003 0.00000 0.00000 0.00000 0.00000 2.54003 R5 2.65202 0.00000 0.00000 0.00000 0.00000 2.65202 R6 1.84701 0.00000 0.00000 0.00000 0.00000 1.84701 R7 2.55187 0.00000 0.00000 0.00000 0.00000 2.55187 R8 2.54375 -0.00000 0.00000 -0.00000 -0.00000 2.54375 R9 2.73198 0.00000 0.00000 0.00000 0.00000 2.73198 R10 2.49770 0.00000 0.00000 -0.00000 -0.00000 2.49770 R11 2.56659 -0.00000 0.00000 -0.00000 -0.00000 2.56659 R12 2.49785 0.00000 0.00000 0.00000 0.00000 2.49785 R13 2.46561 -0.00000 0.00000 -0.00000 -0.00000 2.46561 R14 2.60519 0.00000 0.00000 0.00000 0.00000 2.60519 R15 2.19787 -0.00000 0.00000 -0.00000 -0.00000 2.19787 R16 2.04441 -0.00000 0.00000 -0.00000 -0.00000 2.04441 R17 2.04293 0.00000 0.00000 0.00000 0.00000 2.04293 R18 2.93706 -0.00000 0.00000 -0.00000 -0.00000 2.93706 R19 2.06209 0.00000 0.00000 0.00000 0.00000 2.06209 R20 2.06233 0.00000 0.00000 0.00000 0.00000 2.06233 R21 2.95973 -0.00000 0.00000 0.00000 0.00000 2.95973 R22 2.88182 -0.00000 0.00000 -0.00000 -0.00000 2.88182 R23 2.89967 -0.00000 0.00000 -0.00000 -0.00000 2.89967 R24 2.84265 -0.00000 0.00000 -0.00000 -0.00000 2.84265 R25 2.06638 -0.00000 0.00000 -0.00000 -0.00000 2.06638 R26 2.06435 -0.00000 0.00000 -0.00000 -0.00000 2.06435 R27 2.06555 0.00000 0.00000 0.00000 0.00000 2.06555 R28 2.06492 -0.00000 0.00000 -0.00000 -0.00000 2.06492 R29 2.59246 0.00000 0.00000 0.00000 0.00000 2.59246 R30 2.04197 0.00000 0.00000 0.00000 0.00000 2.04197 R31 2.77702 0.00000 0.00000 0.00000 0.00000 2.77702 R32 2.70086 0.00000 0.00000 0.00000 0.00000 2.70086 R33 2.65142 0.00000 0.00000 -0.00000 -0.00000 2.65142 R34 2.65026 0.00000 0.00000 0.00000 0.00000 2.65026 R35 2.61765 0.00000 0.00000 0.00000 0.00000 2.61765 R36 2.05050 0.00000 0.00000 0.00000 0.00000 2.05050 R37 2.65080 -0.00000 0.00000 -0.00000 -0.00000 2.65080 R38 2.04971 -0.00000 0.00000 -0.00000 -0.00000 2.04971 R39 2.64891 -0.00000 0.00000 -0.00000 -0.00000 2.64891 R40 2.61958 -0.00000 0.00000 -0.00000 -0.00000 2.61958 R41 2.04993 -0.00000 0.00000 -0.00000 -0.00000 2.04993 R42 2.04882 0.00000 0.00000 0.00000 0.00000 2.04882 R43 2.63789 -0.00000 0.00000 -0.00000 -0.00000 2.63789 R44 2.63943 -0.00000 0.00000 -0.00000 -0.00000 2.63943 R45 2.62049 -0.00000 0.00000 -0.00000 -0.00000 2.62049 R46 2.04610 -0.00000 0.00000 -0.00000 -0.00000 2.04610 R47 2.61997 0.00000 0.00000 0.00000 0.00000 2.61997 R48 2.62934 0.00000 0.00000 0.00000 0.00000 2.62934 R49 2.04877 0.00000 0.00000 0.00000 0.00000 2.04877 R50 2.61846 0.00000 0.00000 0.00000 0.00000 2.61846 R51 2.04931 0.00000 0.00000 0.00000 0.00000 2.04931 A1 1.56409 0.00000 0.00000 0.00000 0.00000 1.56409 A2 1.85758 0.00000 0.00000 0.00000 0.00000 1.85758 A3 1.91338 -0.00000 0.00000 -0.00000 -0.00000 1.91338 A4 2.11061 0.00000 0.00000 0.00000 0.00000 2.11061 A5 2.25878 0.00000 0.00000 0.00000 0.00000 2.25878 A6 1.78733 0.00000 0.00000 0.00000 0.00000 1.78734 A7 1.78476 0.00000 0.00000 -0.00000 -0.00000 1.78476 A8 1.96107 0.00000 0.00000 0.00000 0.00000 1.96107 A9 2.01072 -0.00000 0.00000 -0.00000 -0.00000 2.01072 A10 2.12132 0.00000 0.00000 0.00000 0.00000 2.12132 A11 2.15113 0.00000 0.00000 -0.00000 -0.00000 2.15113 A12 1.92858 0.00000 0.00000 0.00000 0.00000 1.92858 A13 2.14607 -0.00000 0.00000 -0.00000 -0.00000 2.14607 A14 2.20848 -0.00000 0.00000 -0.00000 -0.00000 2.20848 A15 1.96939 0.00000 0.00000 0.00000 0.00000 1.96939 A16 1.89858 -0.00000 0.00000 -0.00000 -0.00000 1.89858 A17 1.85784 -0.00000 0.00000 0.00000 0.00000 1.85784 A18 1.92835 -0.00000 0.00000 -0.00000 -0.00000 1.92835 A19 1.91199 -0.00000 0.00000 0.00000 0.00000 1.91199 A20 1.89515 0.00000 0.00000 0.00000 0.00000 1.89515 A21 1.91794 0.00000 0.00000 0.00000 0.00000 1.91794 A22 1.92584 0.00000 0.00000 -0.00000 -0.00000 1.92584 A23 1.87165 0.00000 0.00000 0.00000 0.00000 1.87165 A24 1.90699 -0.00000 0.00000 -0.00000 -0.00000 1.90699 A25 1.91502 -0.00000 0.00000 -0.00000 -0.00000 1.91502 A26 1.92623 0.00000 0.00000 -0.00000 -0.00000 1.92623 A27 1.94689 0.00000 0.00000 0.00000 0.00000 1.94689 A28 1.92833 -0.00000 0.00000 -0.00000 -0.00000 1.92833 A29 1.88421 -0.00000 0.00000 0.00000 0.00000 1.88421 A30 1.91082 0.00000 0.00000 0.00000 0.00000 1.91082 A31 1.90224 -0.00000 0.00000 -0.00000 -0.00000 1.90224 A32 1.89015 0.00000 0.00000 0.00000 0.00000 1.89015 A33 1.92431 0.00000 0.00000 0.00000 0.00000 1.92431 A34 1.92629 -0.00000 0.00000 -0.00000 -0.00000 1.92629 A35 1.93096 -0.00000 0.00000 -0.00000 -0.00000 1.93095 A36 1.89643 -0.00000 0.00000 0.00000 0.00000 1.89643 A37 1.89567 -0.00000 0.00000 0.00000 0.00000 1.89567 A38 1.88930 0.00000 0.00000 0.00000 0.00000 1.88930 A39 1.98177 -0.00000 0.00000 -0.00000 -0.00000 1.98177 A40 2.14274 -0.00000 0.00000 0.00000 0.00000 2.14274 A41 2.15838 0.00000 0.00000 0.00000 0.00000 2.15838 A42 1.92822 -0.00000 0.00000 -0.00000 -0.00000 1.92822 A43 2.10590 0.00000 0.00000 0.00000 0.00000 2.10590 A44 2.24879 -0.00000 0.00000 -0.00000 -0.00000 2.24879 A45 1.98955 -0.00000 0.00000 0.00000 0.00000 1.98955 A46 2.08860 0.00000 0.00000 0.00000 0.00000 2.08860 A47 2.20493 -0.00000 0.00000 -0.00000 -0.00000 2.20493 A48 2.11548 0.00000 0.00000 0.00000 0.00000 2.11548 A49 2.09345 -0.00000 0.00000 -0.00000 -0.00000 2.09345 A50 2.07426 -0.00000 0.00000 0.00000 0.00000 2.07426 A51 2.10897 -0.00000 0.00000 -0.00000 -0.00000 2.10897 A52 2.09847 -0.00000 0.00000 -0.00000 -0.00000 2.09847 A53 2.07560 0.00000 0.00000 0.00000 0.00000 2.07560 A54 2.09063 0.00000 0.00000 -0.00000 -0.00000 2.09063 A55 2.09951 -0.00000 0.00000 0.00000 0.00000 2.09951 A56 2.09301 -0.00000 0.00000 -0.00000 -0.00000 2.09301 A57 2.09417 -0.00000 0.00000 -0.00000 -0.00000 2.09417 A58 2.09597 -0.00000 0.00000 -0.00000 -0.00000 2.09597 A59 2.09304 0.00000 0.00000 0.00000 0.00000 2.09304 A60 2.09057 0.00000 0.00000 -0.00000 -0.00000 2.09057 A61 2.09303 -0.00000 0.00000 -0.00000 -0.00000 2.09303 A62 2.09958 0.00000 0.00000 0.00000 0.00000 2.09958 A63 2.10886 -0.00000 0.00000 -0.00000 -0.00000 2.10886 A64 2.08274 -0.00000 0.00000 -0.00000 -0.00000 2.08274 A65 2.09156 0.00000 0.00000 0.00000 0.00000 2.09156 A66 2.09976 0.00000 0.00000 0.00000 0.00000 2.09976 A67 2.14152 -0.00000 0.00000 -0.00000 -0.00000 2.14152 A68 2.04182 0.00000 0.00000 0.00000 0.00000 2.04182 A69 2.09510 0.00000 0.00000 -0.00000 -0.00000 2.09510 A70 2.08655 0.00000 0.00000 0.00000 0.00000 2.08655 A71 2.10154 -0.00000 0.00000 -0.00000 -0.00000 2.10154 A72 2.07013 0.00000 0.00000 0.00000 0.00000 2.07013 A73 2.07623 -0.00000 0.00000 -0.00000 -0.00000 2.07623 A74 2.13682 -0.00000 0.00000 0.00000 0.00000 2.13682 A75 2.06226 -0.00000 0.00000 -0.00000 -0.00000 2.06226 A76 2.10090 0.00000 0.00000 0.00000 0.00000 2.10090 A77 2.12003 0.00000 0.00000 0.00000 0.00000 2.12003 A78 2.08259 -0.00000 0.00000 -0.00000 -0.00000 2.08259 A79 2.11945 0.00000 0.00000 0.00000 0.00000 2.11945 A80 2.08114 0.00000 0.00000 -0.00000 -0.00000 2.08114 A81 2.08334 -0.00000 0.00000 -0.00000 -0.00000 2.08334 A82 2.05206 0.00000 0.00000 0.00000 0.00000 2.05206 A83 2.14778 0.00000 0.00000 0.00000 0.00000 2.14778 A84 3.14103 -0.00000 0.00000 0.00000 0.00000 3.14103 A85 3.14245 0.00000 0.00000 0.00000 0.00000 3.14245 D1 0.00082 0.00000 0.00000 0.00000 0.00000 0.00082 D2 3.11686 0.00000 0.00000 0.00000 0.00000 3.11687 D3 0.00676 -0.00000 0.00000 -0.00000 -0.00000 0.00676 D4 -3.11186 -0.00000 0.00000 0.00000 0.00000 -3.11186 D5 1.27053 -0.00000 0.00000 0.00000 0.00000 1.27053 D6 -0.83348 0.00000 0.00000 0.00000 0.00000 -0.83348 D7 -2.93207 -0.00000 0.00000 0.00000 0.00000 -2.93207 D8 0.00186 0.00000 0.00000 0.00000 0.00000 0.00187 D9 3.11518 0.00000 0.00000 0.00000 0.00000 3.11518 D10 -0.00285 -0.00000 0.00000 -0.00000 -0.00000 -0.00285 D11 -3.13384 -0.00000 0.00000 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0.00000 3.14057 D85 0.00632 -0.00000 0.00000 0.00000 0.00000 0.00632 D86 3.13841 -0.00000 0.00000 -0.00000 -0.00000 3.13841 D87 -3.11651 0.00000 0.00000 0.00000 0.00000 -3.11651 D88 0.01558 0.00000 0.00000 0.00000 0.00000 0.01558 D89 3.13927 0.00000 0.00000 0.00000 0.00000 3.13927 D90 0.00104 0.00000 0.00000 0.00000 0.00000 0.00104 D91 0.00714 0.00000 0.00000 0.00000 0.00000 0.00714 D92 -3.13109 0.00000 0.00000 0.00000 0.00000 -3.13109 D93 3.14085 0.00000 0.00000 -0.00000 -0.00000 3.14085 D94 0.00279 0.00000 0.00000 0.00000 0.00000 0.00279 D95 -0.00411 0.00000 0.00000 -0.00000 -0.00000 -0.00411 D96 3.14101 0.00000 0.00000 -0.00000 -0.00000 3.14101 D97 -0.00013 -0.00000 0.00000 -0.00000 -0.00000 -0.00013 D98 -3.13335 0.00000 0.00000 -0.00000 -0.00000 -3.13335 D99 3.13792 -0.00000 0.00000 -0.00000 -0.00000 3.13792 D100 0.00470 0.00000 0.00000 -0.00000 -0.00000 0.00470 D101 -3.12829 0.00000 0.00000 -0.00000 -0.00000 -3.12829 D102 0.01275 0.00000 0.00000 -0.00000 -0.00000 0.01275 D103 0.00008 -0.00000 0.00000 -0.00000 -0.00000 0.00008 D104 3.14111 -0.00000 0.00000 -0.00000 -0.00000 3.14111 D105 -0.01083 0.00000 0.00000 0.00000 0.00000 -0.01083 D106 3.12856 0.00000 0.00000 0.00000 0.00000 3.12856 D107 -3.13886 0.00000 0.00000 0.00000 0.00000 -3.13885 D108 0.00054 0.00000 0.00000 0.00000 0.00000 0.00054 D109 3.14109 -0.00000 0.00000 0.00000 0.00000 3.14109 D110 -0.00063 0.00000 0.00000 0.00000 0.00000 -0.00063 D111 0.00006 -0.00000 0.00000 -0.00000 -0.00000 0.00006 D112 3.14153 0.00000 0.00000 -0.00000 -0.00000 3.14153 D113 -3.14116 0.00000 0.00000 0.00000 0.00000 -3.14116 D114 0.00016 0.00000 0.00000 0.00000 0.00000 0.00016 D115 0.00055 0.00000 0.00000 0.00000 0.00000 0.00055 D116 -3.14131 0.00000 0.00000 0.00000 0.00000 -3.14131 D117 0.00006 -0.00000 0.00000 -0.00000 -0.00000 0.00006 D118 -3.14080 -0.00000 0.00000 -0.00000 -0.00000 -3.14080 D119 -3.14126 0.00000 0.00000 -0.00000 -0.00000 -3.14126 D120 0.00106 0.00000 0.00000 -0.00000 -0.00000 0.00106 D121 3.13882 -0.00000 0.00000 -0.00000 -0.00000 3.13882 D122 -0.00061 -0.00000 0.00000 -0.00000 -0.00000 -0.00061 D123 -0.00349 -0.00000 0.00000 -0.00000 -0.00000 -0.00349 D124 3.14026 -0.00000 0.00000 -0.00000 -0.00000 3.14026 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000134 0.000006 NO RMS Displacement 0.000021 0.000004 NO Predicted change in Energy=-9.313634D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965000 7.977812 6.696178 2 9 0 -2.000557 10.814026 2.790445 3 9 0 2.384597 9.355885 -0.047430 4 8 0 1.084290 8.430112 4.473325 5 7 0 1.112226 11.209736 5.093616 6 7 0 2.117101 10.937285 5.953591 7 7 0 2.694586 12.634685 4.573030 8 7 0 -0.488042 7.380425 6.491696 9 7 0 3.764717 4.202451 11.976109 10 6 0 3.038842 11.816512 5.601009 11 6 0 1.474408 12.219254 4.280182 12 6 0 -0.110573 10.438700 5.111382 13 6 0 -0.053997 9.196426 4.179092 14 6 0 -1.351648 8.342112 4.377329 15 6 0 -1.365896 7.116373 3.454367 16 6 0 -1.473548 7.894168 5.808169 17 6 0 -2.183206 7.277928 8.052648 18 6 0 -0.863211 7.031637 7.771602 19 6 0 2.980863 4.684891 11.265095 20 6 0 0.124513 6.436283 8.682368 21 6 0 -0.109825 6.366595 10.063977 22 6 0 0.820476 5.791131 10.913782 23 6 0 2.016710 5.277013 10.391874 24 6 0 2.266410 5.348550 9.014404 25 6 0 1.326430 5.923400 8.173216 26 6 0 0.067776 9.647530 2.727445 27 6 0 1.184460 9.289987 1.969985 28 6 0 1.297016 9.716453 0.655300 29 6 0 0.330567 10.498860 0.042113 30 6 0 -0.788112 10.862852 0.785096 31 6 0 -0.898400 10.436315 2.098820 32 1 0 3.991801 11.872407 6.110084 33 1 0 0.826369 12.616679 3.511541 34 1 0 0.907649 7.989448 5.327673 35 1 0 -2.211409 8.975221 4.141362 36 1 0 -2.733397 7.070034 8.959115 37 1 0 -1.019803 6.781017 10.485384 38 1 0 0.631596 5.744570 11.980857 39 1 0 3.191735 4.951455 8.610877 40 1 0 1.515234 5.972297 7.106711 41 1 0 1.959313 8.679509 2.416377 42 1 0 0.452553 10.813421 -0.988216 43 1 0 -1.576572 11.472904 0.358251 44 1 0 -0.940317 11.089421 4.830615 45 1 0 -0.256504 10.114575 6.143205 46 1 0 -0.483913 6.497372 3.634079 47 1 0 -2.259240 6.513434 3.636406 48 1 0 -1.368432 7.423862 2.405818 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.922298 0.000000 3 F 8.717427 5.423033 0.000000 4 O 4.641379 4.246341 4.794276 0.000000 5 N 5.444016 3.892377 5.611243 2.848131 0.000000 6 N 5.927704 5.193823 6.211654 3.089305 1.350393 7 N 7.630540 5.341982 5.674088 4.503491 2.192111 8 N 2.556170 5.270349 7.410444 2.765482 4.379395 9 N 9.349872 12.701486 13.154015 9.019400 10.173812 10 C 7.209795 5.856602 6.195772 4.069355 2.082660 11 C 6.598122 4.033530 5.268354 3.814065 1.346097 12 C 4.088436 3.016563 5.831955 2.422652 1.445700 13 C 4.036667 2.886879 4.882178 1.403391 2.499969 14 C 2.848277 3.008262 5.879265 2.439416 3.847987 15 C 3.715986 3.810017 5.598589 2.961012 5.058048 16 C 1.737811 4.232017 7.163096 2.934549 4.264950 17 C 1.714949 6.342565 9.528589 4.981527 5.922403 18 C 2.543481 6.357039 8.779958 4.077637 5.341392 19 C 8.189726 11.584495 12.253446 7.984473 9.173470 20 C 3.983259 7.641683 9.478472 4.755267 6.053145 21 C 4.700012 8.732627 10.835061 6.077779 7.046552 22 C 6.074503 9.958731 11.631945 6.965150 7.957432 23 C 6.765346 10.226371 11.213903 6.770573 8.005425 24 C 6.297209 9.317516 9.909064 5.613807 7.145503 25 C 4.981829 7.997580 8.971104 4.475648 6.121696 26 C 5.266549 2.375433 3.626658 2.358708 3.021611 27 C 6.424697 3.624939 2.348326 2.648798 3.667114 28 C 7.594726 4.078909 1.344125 4.034507 4.686437 29 C 7.841749 3.617567 2.352329 4.948076 5.160816 30 C 6.928433 2.343892 3.609727 4.798661 4.721754 31 C 5.608099 1.354903 4.068389 3.687029 3.689119 32 H 7.994276 6.931704 6.843316 4.793954 3.124786 33 H 6.784946 3.429438 5.072191 4.303359 2.136391 34 H 4.107354 4.782618 5.739361 0.977393 3.235257 35 H 2.844260 2.291427 6.230101 3.356930 4.116600 36 H 2.449201 7.253070 10.608339 6.045400 6.846023 37 H 4.424272 8.742947 11.364861 6.579633 7.295906 38 H 6.771315 10.820873 12.680470 7.986245 8.805290 39 H 7.122520 9.757411 9.747654 5.801871 7.474059 40 H 4.925761 7.377892 7.961545 3.627849 5.625454 41 H 6.561854 4.514052 2.590116 2.249200 3.779843 42 H 8.875262 4.505112 2.596590 5.992302 6.130328 43 H 7.369717 2.555279 4.509679 5.768241 5.451842 44 H 4.154731 2.315652 6.152684 3.361341 2.072818 45 H 3.493922 3.843430 6.773108 2.724636 2.043143 46 H 4.209981 4.652465 5.472930 2.626609 5.185005 47 H 3.464781 4.390634 6.573842 3.943765 5.962005 48 H 4.611191 3.469976 4.882250 3.361988 5.264101 6 7 8 9 10 6 N 0.000000 7 N 2.262875 0.000000 8 N 4.441574 6.435654 0.000000 9 N 9.183863 11.271794 7.633103 0.000000 10 C 1.321727 1.358182 5.736820 9.957044 0.000000 11 C 2.203814 1.321808 5.670649 11.346450 2.086681 12 C 2.433195 3.602928 3.376507 10.051526 3.472307 13 C 3.300470 4.419448 2.972270 10.015779 4.295620 14 C 4.609961 5.902244 2.478146 10.052634 5.731078 15 C 5.742539 6.941951 3.172652 10.365048 6.789779 16 C 4.708977 6.432061 1.304747 8.894475 5.982421 17 C 6.024083 8.037129 2.306655 7.760792 7.340236 18 C 5.238464 7.367695 1.378609 6.862937 6.544656 19 C 8.249277 10.395427 6.487260 1.163064 9.107428 20 C 5.628112 7.868425 2.462858 5.393498 6.850909 21 C 6.538017 8.792279 3.732571 4.832375 7.715814 22 C 7.264133 9.515864 4.877799 3.510128 8.333783 23 C 7.193546 9.404988 5.090138 2.592299 8.170813 24 C 6.373760 8.543822 4.252009 3.511433 7.354077 25 C 5.539940 7.737864 2.871017 4.834140 6.654125 26 C 4.033761 4.385135 4.429253 11.351390 4.667879 27 C 4.410502 4.499258 5.185515 11.517954 4.796498 28 C 5.498624 5.081131 6.535058 12.831777 5.648384 29 C 6.191082 5.538911 7.210539 13.923305 6.322364 30 C 5.929515 5.442152 6.691982 13.795940 6.224794 31 C 4.919703 4.885088 5.366956 12.576429 5.447214 32 H 2.100819 2.150900 6.355511 9.658677 1.081856 33 H 3.232641 2.148794 6.166632 12.291544 3.146614 34 H 3.247197 5.033970 1.916719 8.167367 4.388977 35 H 5.086244 6.135699 3.322265 10.948822 6.145620 36 H 6.893195 8.925586 3.350541 7.716915 8.192966 37 H 6.903033 9.111423 4.073279 5.635858 8.104685 38 H 8.093142 10.324995 5.836137 3.492077 9.130487 39 H 6.636728 8.693870 4.891991 3.494868 7.497446 40 H 5.132546 7.224806 2.524715 5.648324 6.224417 41 H 4.199325 4.564559 4.928021 10.709435 4.598701 42 H 7.139661 6.266672 8.283675 14.924781 7.149334 43 H 6.725916 6.112028 7.453351 14.709300 6.993327 44 H 3.260679 3.958119 4.089058 10.982978 4.117751 45 H 2.519287 4.186327 2.765977 9.227470 3.748316 46 H 5.644310 6.975033 2.990949 9.638827 6.676216 47 H 6.640194 7.930156 3.470087 10.544162 7.749321 48 H 6.089316 6.953962 4.179877 11.327717 6.994904 11 12 13 14 15 11 C 0.000000 12 C 2.524565 0.000000 13 C 3.388765 1.554223 0.000000 14 C 4.798777 2.544559 1.566221 0.000000 15 C 5.898194 3.919106 2.563772 1.534438 0.000000 16 C 5.452665 2.969488 2.522874 1.504266 2.481318 17 C 7.212929 4.789294 4.818568 3.915603 4.673145 18 C 6.675765 4.387632 4.271682 3.671104 4.347228 19 C 10.383883 8.973934 8.931727 8.921168 9.263578 20 C 7.392172 5.369036 5.284860 4.934025 5.478671 21 C 8.379480 6.411727 6.530155 6.146768 6.769551 22 C 9.260294 7.492303 7.597157 7.345125 7.885389 23 C 9.265073 7.684526 7.632056 7.544231 7.934372 24 C 8.381330 6.840560 6.600809 6.599563 6.872616 25 C 7.403741 5.641608 5.345213 5.237464 5.562314 26 C 3.317134 2.518117 1.524993 2.537912 2.998431 27 C 3.741882 3.586785 2.534302 3.622929 3.665011 28 C 4.408543 4.728595 3.809564 4.770507 4.656855 29 C 4.714802 5.088782 4.354173 5.125963 5.095359 30 C 4.378864 4.399512 3.851637 4.424459 4.636264 31 C 3.683399 3.113873 2.564737 3.127734 3.616363 32 H 3.131471 4.458968 5.220927 6.634596 7.640524 33 H 1.081069 2.860235 3.594273 4.874963 5.921374 34 H 4.394282 2.661277 1.923746 2.476278 3.072547 35 H 4.912054 2.737923 2.169051 1.093480 2.154570 36 H 8.130960 5.747363 5.877870 4.951786 5.672254 37 H 8.619746 6.563935 6.821751 6.313119 7.047513 38 H 10.096151 8.353165 8.558790 8.276118 8.864133 39 H 8.632788 7.298052 6.942281 7.075437 7.214462 40 H 6.856778 5.154934 4.629087 4.613520 4.790557 41 H 4.029727 3.826517 2.725396 3.862852 3.818092 42 H 5.547664 6.136988 5.438046 6.176697 6.058999 43 H 5.024646 5.080451 4.701002 5.099553 5.348803 44 H 2.722204 1.091211 2.189401 2.814670 4.226144 45 H 3.300997 1.091336 2.177555 2.731169 4.177298 46 H 6.082137 4.225620 2.786890 2.169896 1.092406 47 H 6.849158 4.711692 3.515118 2.171809 1.093040 48 H 5.881391 4.241642 2.830940 2.174929 1.092708 16 17 18 19 20 16 C 0.000000 17 C 2.433321 0.000000 18 C 2.229695 1.371871 0.000000 19 C 7.740754 6.611449 5.699879 0.000000 20 C 3.597256 2.535839 1.469538 4.230436 0.000000 21 C 4.722830 3.029006 2.502969 3.717952 1.403073 22 C 5.979348 4.406672 3.774514 2.452439 2.424829 23 C 6.327855 5.207199 4.270653 1.429236 2.801201 24 C 5.545034 4.944346 3.764555 2.452854 2.425105 25 C 4.161400 3.763884 2.486768 3.718974 1.402459 26 C 3.865335 6.248177 5.757877 10.295889 6.765829 27 C 4.872882 7.237979 6.553767 10.527727 7.370428 28 C 6.127708 8.531067 7.906742 11.862534 8.750321 29 C 6.579259 8.992337 8.555217 12.914396 9.549921 30 C 5.874876 8.222851 7.968382 12.735884 9.099137 31 C 4.533495 6.861064 6.616156 11.495571 7.771082 32 H 6.766651 7.938104 7.054419 8.902613 7.150105 33 H 5.732907 7.627677 7.224645 11.299235 8.088717 34 H 2.431060 4.181523 3.166407 7.104314 3.778836 35 H 2.119283 4.263773 4.332874 9.803785 5.702936 36 H 3.492117 1.080562 2.215685 6.607512 2.940388 37 H 4.829216 2.742012 2.729825 4.583342 2.163138 38 H 6.866912 5.070022 4.648529 2.674750 3.408171 39 H 6.187051 5.883373 4.634018 2.675892 3.408471 40 H 3.783202 4.034591 2.687245 4.593217 2.152228 41 H 4.889330 7.133894 6.273799 9.762189 6.903709 42 H 7.643478 10.059034 9.631591 13.931793 10.620130 43 H 6.520703 8.784622 8.671304 13.631089 9.876850 44 H 3.383724 5.143321 5.012082 9.889196 6.133642 45 H 2.554144 3.924885 3.538965 8.136078 4.485794 46 H 2.767143 4.797980 4.189081 8.574507 5.085188 47 H 2.690780 4.482570 4.395143 9.433936 5.581216 48 H 3.436310 5.707174 5.403769 10.242320 6.526812 21 22 23 24 25 21 C 0.000000 22 C 1.385203 0.000000 23 C 2.411816 1.402740 0.000000 24 C 2.790074 2.427806 1.401745 0.000000 25 C 2.415414 2.790016 2.411793 1.386223 0.000000 26 C 8.038705 9.080446 9.035665 7.927237 6.716381 27 C 8.702534 9.610723 9.366152 8.144286 7.059330 28 C 10.085830 10.994167 10.725086 9.481189 8.420641 29 C 10.849300 11.857315 11.714449 10.524979 9.383039 30 C 10.333152 11.441162 11.461187 10.366250 9.135305 31 C 8.979320 10.111173 10.192693 9.150228 7.887621 32 H 7.922787 8.373454 8.107646 7.346615 6.837499 33 H 9.103539 10.068829 10.130478 9.229351 8.171980 34 H 5.108960 6.003733 5.850935 4.734190 3.541334 35 H 6.804334 8.074431 8.403728 7.546533 6.171367 36 H 2.932350 4.252803 5.275532 5.288160 4.291224 37 H 1.085076 2.133079 3.389865 3.874912 3.403885 38 H 2.147336 1.084662 2.159171 3.410175 3.874649 39 H 3.874844 3.410468 2.158383 1.084778 2.148391 40 H 3.397309 3.874184 3.395172 2.143040 1.084191 41 H 8.253283 9.046854 8.671148 7.397537 6.413881 42 H 11.926504 12.923480 12.751661 11.541547 10.421507 43 H 11.064667 12.224878 12.327787 11.278529 10.014894 44 H 7.098090 8.256949 8.570630 7.793895 6.557355 45 H 5.425985 6.527669 6.827934 6.109327 4.918594 46 H 6.442098 7.429286 7.308227 6.150770 4.920422 47 H 6.779028 7.935149 8.090045 7.124699 5.812729 48 H 7.832579 8.935468 8.935616 7.822557 6.540378 26 27 28 29 30 26 C 0.000000 27 C 1.395910 0.000000 28 C 2.410304 1.386701 0.000000 29 C 2.829280 2.430473 1.386428 0.000000 30 C 2.445868 2.787276 2.383030 1.391386 0.000000 31 C 1.396727 2.380960 2.724299 2.396730 1.385629 32 H 5.638289 5.629429 6.454818 7.218832 7.226497 33 H 3.163245 3.683952 4.097674 4.094863 3.621597 34 H 3.196219 3.611385 4.996522 5.879398 5.636228 35 H 2.765112 4.043005 5.001110 5.058355 4.105295 36 H 7.302313 8.314190 9.602142 10.032829 9.218687 37 H 8.341783 9.146897 10.517366 11.167262 10.526663 38 H 10.058660 10.634529 12.020270 12.854085 12.391830 39 H 8.150277 8.182509 9.465008 10.601118 10.584264 40 H 5.897495 6.123923 7.462375 8.473592 8.317797 41 H 2.147496 1.082750 2.148322 3.405875 3.869937 42 H 3.913246 3.406977 2.148860 1.084163 2.164794 43 H 3.413056 3.871190 3.380956 2.164690 1.084449 44 H 2.742011 3.991972 4.931932 4.989354 4.054716 45 H 3.462761 4.491335 5.717432 6.141307 5.436162 46 H 3.324129 3.653954 4.733637 5.438520 5.221748 47 H 4.007963 4.727079 5.638553 5.958998 5.404777 48 H 2.666614 3.192120 3.927455 4.234302 3.845798 31 32 33 34 35 31 C 0.000000 32 H 6.485881 0.000000 33 H 3.118428 4.162490 0.000000 34 H 4.435591 5.020112 4.971540 0.000000 35 H 2.833861 7.123859 4.783826 3.479599 0.000000 36 H 7.858926 8.741170 8.550630 5.223975 5.207011 37 H 9.149338 8.377450 9.278889 5.637140 6.817703 38 H 11.045724 9.127286 10.908398 7.027129 8.943013 39 H 9.445622 7.402273 9.505464 5.022536 8.084629 40 H 7.129661 6.475951 7.586013 2.757359 5.630162 41 H 3.369530 5.288580 4.240785 3.171408 4.523046 42 H 3.390734 8.002099 4.862026 6.933426 6.065332 43 H 2.136356 8.015608 4.126207 6.557514 4.577485 44 H 2.809093 5.155181 2.682098 3.643060 2.561365 45 H 4.107627 4.597734 3.789300 2.556660 3.021119 46 H 4.247834 7.419812 6.259215 2.651602 3.062893 47 H 4.427760 8.597278 6.840042 3.881777 2.513497 48 H 3.064319 7.889438 5.745008 3.746688 2.475770 36 37 38 39 40 36 H 0.000000 37 H 2.312884 0.000000 38 H 4.712850 2.457190 0.000000 39 H 6.302129 4.959649 4.305822 0.000000 40 H 4.763119 4.300682 4.958828 2.472911 0.000000 41 H 8.210930 8.808420 10.092372 7.334104 5.433731 42 H 11.095614 12.250372 13.925594 11.576198 9.491766 43 H 9.731310 11.175089 13.144383 11.548675 9.238921 44 H 6.034495 7.109506 9.064453 8.308963 6.115170 45 H 4.830485 5.527182 7.346009 6.681134 4.607154 46 H 5.808970 6.878081 8.454571 6.377206 4.041221 47 H 5.372697 6.965365 8.864421 7.543094 5.155823 48 H 6.703285 8.112593 9.924792 8.087686 5.702716 41 42 43 44 45 41 H 0.000000 42 H 4.291289 0.000000 43 H 4.953930 2.522943 0.000000 44 H 4.477061 5.989579 4.533643 0.000000 45 H 4.567111 7.200578 6.087145 1.772236 0.000000 46 H 3.494835 6.393032 6.056474 4.767275 4.408127 47 H 4.896584 6.872470 5.984036 4.909721 4.823196 48 H 3.556775 5.130747 4.542092 4.415795 4.737550 46 47 48 46 H 0.000000 47 H 1.775401 0.000000 48 H 1.774650 1.771091 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2295883 0.0722156 0.0655257 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2349827435 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-53453.chk" B after Tr= 0.000013 0.000007 -0.000010 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40649283. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2206. Iteration 1 A*A^-1 deviation from orthogonality is 2.40D-15 for 3618 3372. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2206. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2125 320. Error on total polarization charges = 0.00935 SCF Done: E(RAPF) = -1794.20712089 A.U. after 4 cycles NFock= 4 Conv=0.23D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000010 0.000000209 0.000000073 2 9 0.000000148 0.000000866 0.000000450 3 9 -0.000000096 0.000000703 0.000000163 4 8 -0.000000056 0.000000140 -0.000000079 5 7 0.000000508 -0.000000154 0.000000518 6 7 0.000000241 -0.000000324 0.000000464 7 7 0.000000552 -0.000000174 0.000000617 8 7 0.000000031 -0.000000189 -0.000000119 9 7 -0.000000391 -0.000001676 -0.000000819 10 6 0.000000425 -0.000000453 0.000000465 11 6 0.000000433 0.000000126 0.000000611 12 6 0.000000374 0.000000255 0.000000347 13 6 0.000000108 0.000000138 0.000000303 14 6 -0.000000058 0.000000339 0.000000002 15 6 -0.000000310 0.000000626 -0.000000197 16 6 -0.000000271 0.000000282 -0.000000012 17 6 -0.000000045 -0.000000110 -0.000000217 18 6 -0.000000196 -0.000000194 -0.000000194 19 6 -0.000000433 -0.000001398 -0.000000795 20 6 -0.000000215 -0.000000530 -0.000000437 21 6 -0.000000204 -0.000000765 -0.000000432 22 6 -0.000000384 -0.000000992 -0.000000465 23 6 -0.000000231 -0.000001172 -0.000000583 24 6 -0.000000330 -0.000000900 -0.000000691 25 6 -0.000000393 -0.000000554 -0.000000505 26 6 0.000000106 0.000000514 0.000000286 27 6 0.000000144 0.000000440 0.000000037 28 6 0.000000018 0.000000823 -0.000000023 29 6 0.000000118 0.000000935 0.000000486 30 6 0.000000269 0.000000966 0.000000447 31 6 0.000000130 0.000000903 0.000000085 32 1 0.000000515 -0.000000659 0.000000512 33 1 0.000000535 0.000000286 0.000000725 34 1 -0.000000106 -0.000000048 -0.000000131 35 1 0.000000045 0.000000608 0.000000168 36 1 -0.000000130 -0.000000175 -0.000000243 37 1 -0.000000089 -0.000000748 -0.000000276 38 1 -0.000000231 -0.000001222 -0.000000489 39 1 -0.000000396 -0.000000961 -0.000000720 40 1 -0.000000292 -0.000000466 -0.000000458 41 1 -0.000000040 0.000000278 0.000000044 42 1 0.000000154 0.000001124 0.000000455 43 1 0.000000319 0.000001163 0.000000592 44 1 0.000000340 0.000000264 0.000000556 45 1 0.000000245 -0.000000034 0.000000291 46 1 -0.000000295 0.000000434 -0.000000327 47 1 -0.000000317 0.000000692 -0.000000301 48 1 -0.000000239 0.000000783 -0.000000185 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001676 RMS 0.000000500 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000320 RMS 0.000000056 Search for a local minimum. Step number 205 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 205 DE= -1.77D-11 DEPred=-9.31D-12 R= 1.90D+00 Trust test= 1.90D+00 RLast= 6.15D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 -1 ITU= -1 0 0 -1 0 -1 -1 -1 0 -1 0 0 0 -1 -1 0 -1 -1 0 0 ITU= -1 0 0 -1 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 0 0 ITU= -1 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 -1 -1 ITU= 0 -1 0 0 -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 Eigenvalues --- 0.00222 0.00286 0.00302 0.00402 0.00504 Eigenvalues --- 0.00813 0.00948 0.01268 0.01473 0.01637 Eigenvalues --- 0.01795 0.01929 0.02049 0.02068 0.02079 Eigenvalues --- 0.02129 0.02143 0.02154 0.02175 0.02186 Eigenvalues --- 0.02195 0.02202 0.02213 0.02229 0.02234 Eigenvalues --- 0.02255 0.02268 0.02290 0.02305 0.02413 Eigenvalues --- 0.02476 0.02502 0.03123 0.04586 0.04694 Eigenvalues --- 0.04884 0.05088 0.05497 0.05563 0.05582 Eigenvalues --- 0.05801 0.06104 0.06284 0.06627 0.07318 Eigenvalues --- 0.07400 0.08459 0.08638 0.09900 0.12600 Eigenvalues --- 0.15078 0.15507 0.15784 0.15944 0.15959 Eigenvalues --- 0.15994 0.16001 0.16002 0.16011 0.16021 Eigenvalues --- 0.16026 0.16121 0.16191 0.16967 0.18637 Eigenvalues --- 0.19119 0.19349 0.20690 0.21998 0.22062 Eigenvalues --- 0.22355 0.22818 0.23015 0.23409 0.23760 Eigenvalues --- 0.23982 0.24477 0.24678 0.24852 0.24981 Eigenvalues --- 0.25087 0.25173 0.25808 0.26404 0.26583 Eigenvalues --- 0.27226 0.28521 0.29405 0.30088 0.31096 Eigenvalues --- 0.32188 0.33623 0.34445 0.34502 0.34532 Eigenvalues --- 0.34671 0.34741 0.34816 0.34997 0.35354 Eigenvalues --- 0.35415 0.35439 0.35466 0.35496 0.35577 Eigenvalues --- 0.35686 0.35982 0.36126 0.36543 0.37110 Eigenvalues --- 0.39627 0.40892 0.41299 0.42137 0.42340 Eigenvalues --- 0.42872 0.44216 0.45320 0.45568 0.46570 Eigenvalues --- 0.46785 0.46879 0.47225 0.47366 0.47549 Eigenvalues --- 0.47935 0.48504 0.49181 0.51298 0.51475 Eigenvalues --- 0.52637 0.53756 0.54057 0.56218 0.59269 Eigenvalues --- 0.65091 0.67583 1.26679 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 205 204 203 202 201 200 199 198 197 196 RFO step: Lambda=-3.89826800D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.21648127D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002091 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28399 -0.00000 0.00000 -0.00000 -0.00000 3.28399 R2 3.24078 -0.00000 0.00000 -0.00000 -0.00000 3.24078 R3 2.56039 0.00000 0.00000 0.00000 0.00000 2.56039 R4 2.54003 -0.00000 0.00000 -0.00000 -0.00000 2.54003 R5 2.65202 -0.00000 0.00000 -0.00000 -0.00000 2.65202 R6 1.84701 -0.00000 0.00000 -0.00000 -0.00000 1.84701 R7 2.55187 -0.00000 0.00000 -0.00000 -0.00000 2.55187 R8 2.54375 0.00000 0.00000 0.00000 0.00000 2.54375 R9 2.73198 -0.00000 0.00000 -0.00000 -0.00000 2.73198 R10 2.49770 -0.00000 0.00000 0.00000 0.00000 2.49770 R11 2.56659 0.00000 0.00000 0.00000 0.00000 2.56659 R12 2.49785 -0.00000 0.00000 -0.00000 -0.00000 2.49785 R13 2.46561 0.00000 0.00000 0.00000 0.00000 2.46561 R14 2.60519 -0.00000 0.00000 0.00000 0.00000 2.60519 R15 2.19787 0.00000 0.00000 0.00000 0.00000 2.19787 R16 2.04441 0.00000 0.00000 0.00000 0.00000 2.04441 R17 2.04293 -0.00000 0.00000 -0.00000 -0.00000 2.04293 R18 2.93706 0.00000 0.00000 0.00000 0.00000 2.93706 R19 2.06209 -0.00000 0.00000 -0.00000 -0.00000 2.06209 R20 2.06233 -0.00000 0.00000 -0.00000 -0.00000 2.06233 R21 2.95973 0.00000 0.00000 -0.00000 -0.00000 2.95973 R22 2.88182 0.00000 0.00000 0.00000 0.00000 2.88182 R23 2.89967 0.00000 0.00000 0.00000 0.00000 2.89967 R24 2.84265 0.00000 0.00000 0.00000 0.00000 2.84265 R25 2.06638 -0.00000 0.00000 -0.00000 -0.00000 2.06638 R26 2.06435 0.00000 0.00000 0.00000 0.00000 2.06435 R27 2.06555 -0.00000 0.00000 -0.00000 -0.00000 2.06555 R28 2.06492 0.00000 0.00000 0.00000 0.00000 2.06492 R29 2.59246 -0.00000 0.00000 -0.00000 -0.00000 2.59246 R30 2.04197 -0.00000 0.00000 -0.00000 -0.00000 2.04197 R31 2.77702 -0.00000 0.00000 -0.00000 -0.00000 2.77702 R32 2.70086 0.00000 0.00000 -0.00000 -0.00000 2.70086 R33 2.65142 -0.00000 0.00000 0.00000 0.00000 2.65142 R34 2.65026 -0.00000 0.00000 -0.00000 -0.00000 2.65026 R35 2.61765 -0.00000 0.00000 -0.00000 -0.00000 2.61765 R36 2.05050 -0.00000 0.00000 -0.00000 -0.00000 2.05050 R37 2.65080 0.00000 0.00000 0.00000 0.00000 2.65080 R38 2.04971 0.00000 0.00000 0.00000 0.00000 2.04971 R39 2.64891 0.00000 0.00000 0.00000 0.00000 2.64891 R40 2.61958 0.00000 0.00000 0.00000 0.00000 2.61958 R41 2.04993 0.00000 0.00000 0.00000 0.00000 2.04993 R42 2.04882 -0.00000 0.00000 -0.00000 -0.00000 2.04882 R43 2.63789 0.00000 0.00000 0.00000 0.00000 2.63789 R44 2.63943 0.00000 0.00000 0.00000 0.00000 2.63943 R45 2.62049 0.00000 0.00000 0.00000 0.00000 2.62049 R46 2.04610 0.00000 0.00000 0.00000 0.00000 2.04610 R47 2.61997 -0.00000 0.00000 -0.00000 -0.00000 2.61997 R48 2.62934 -0.00000 0.00000 -0.00000 -0.00000 2.62934 R49 2.04877 -0.00000 0.00000 -0.00000 -0.00000 2.04877 R50 2.61846 -0.00000 0.00000 -0.00000 -0.00000 2.61846 R51 2.04931 -0.00000 0.00000 -0.00000 -0.00000 2.04931 A1 1.56409 -0.00000 0.00000 0.00000 0.00000 1.56409 A2 1.85758 -0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000135 0.000006 NO RMS Displacement 0.000021 0.000004 NO Predicted change in Energy=-9.490463D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965005 7.977807 6.696180 2 9 0 -2.000555 10.814035 2.790445 3 9 0 2.384593 9.355875 -0.047431 4 8 0 1.084285 8.430108 4.473324 5 7 0 1.112234 11.209731 5.093614 6 7 0 2.117111 10.937277 5.953586 7 7 0 2.694599 12.634670 4.573018 8 7 0 -0.488045 7.380429 6.491699 9 7 0 3.764725 4.202467 11.976111 10 6 0 3.038855 11.816498 5.600997 11 6 0 1.474417 12.219246 4.280177 12 6 0 -0.110568 10.438700 5.111384 13 6 0 -0.053999 9.196426 4.179093 14 6 0 -1.351653 8.342117 4.377332 15 6 0 -1.365907 7.116378 3.454369 16 6 0 -1.473552 7.894171 5.808172 17 6 0 -2.183210 7.277921 8.052648 18 6 0 -0.863215 7.031636 7.771603 19 6 0 2.980868 4.684904 11.265097 20 6 0 0.124510 6.436284 8.682369 21 6 0 -0.109843 6.366562 10.063973 22 6 0 0.820460 5.791101 10.913779 23 6 0 2.016712 5.277021 10.391875 24 6 0 2.266428 5.348592 9.014410 25 6 0 1.326445 5.923437 8.173222 26 6 0 0.067773 9.647529 2.727445 27 6 0 1.184456 9.289982 1.969985 28 6 0 1.297013 9.716448 0.655300 29 6 0 0.330567 10.498859 0.042114 30 6 0 -0.788110 10.862855 0.785097 31 6 0 -0.898399 10.436319 2.098821 32 1 0 3.991816 11.872389 6.110068 33 1 0 0.826377 12.616673 3.511537 34 1 0 0.907645 7.989445 5.327673 35 1 0 -2.211412 8.975229 4.141368 36 1 0 -2.733404 7.070025 8.959114 37 1 0 -1.019836 6.780952 10.485378 38 1 0 0.631567 5.744513 11.980850 39 1 0 3.191767 4.951526 8.610887 40 1 0 1.515263 5.972359 7.106721 41 1 0 1.959306 8.679500 2.416378 42 1 0 0.452555 10.813419 -0.988216 43 1 0 -1.576567 11.472911 0.358251 44 1 0 -0.940311 11.089424 4.830622 45 1 0 -0.256495 10.114574 6.143208 46 1 0 -0.483924 6.497376 3.634078 47 1 0 -2.259251 6.513440 3.636410 48 1 0 -1.368446 7.423868 2.405821 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.922308 0.000000 3 F 8.717428 5.423033 0.000000 4 O 4.641381 4.246343 4.794274 0.000000 5 N 5.444026 3.892379 5.611241 2.848130 0.000000 6 N 5.927715 5.193825 6.211649 3.089305 1.350393 7 N 7.630551 5.341980 5.674077 4.503487 2.192111 8 N 2.556170 5.270352 7.410442 2.765481 4.379393 9 N 9.349873 12.701486 13.154008 9.019397 10.173801 10 C 7.209807 5.856602 6.195762 4.069353 2.082660 11 C 6.598132 4.033529 5.268348 3.814063 1.346097 12 C 4.088445 3.016568 5.831955 2.422651 1.445700 13 C 4.036671 2.886882 4.882178 1.403391 2.499969 14 C 2.848277 3.008266 5.879265 2.439416 3.847988 15 C 3.715981 3.810018 5.598588 2.961013 5.058047 16 C 1.737810 4.232022 7.163096 2.934550 4.264952 17 C 1.714949 6.342573 9.528588 4.981528 5.922412 18 C 2.543481 6.357045 8.779956 4.077637 5.341395 19 C 8.189727 11.584496 12.253440 7.984470 9.173460 20 C 3.983259 7.641687 9.478469 4.755267 6.053144 21 C 4.700010 8.732641 10.835068 6.077790 7.046576 22 C 6.074502 9.958742 11.631949 6.965158 7.957449 23 C 6.765347 10.226373 11.213897 6.770571 8.005417 24 C 6.297211 9.317508 9.909048 5.613793 7.145471 25 C 4.981831 7.997572 8.971088 4.475632 6.121664 26 C 5.266552 2.375434 3.626658 2.358708 3.021610 27 C 6.424698 3.624940 2.348326 2.648796 3.667112 28 C 7.594729 4.078909 1.344125 4.034505 4.686435 29 C 7.841753 3.617567 2.352329 4.948075 5.160814 30 C 6.928440 2.343892 3.609727 4.798660 4.721753 31 C 5.608106 1.354903 4.068389 3.687030 3.689119 32 H 7.994289 6.931704 6.843303 4.793951 3.124786 33 H 6.784954 3.429435 5.072187 4.303356 2.136391 34 H 4.107355 4.782621 5.739359 0.977393 3.235256 35 H 2.844261 2.291431 6.230103 3.356929 4.116600 36 H 2.449199 7.253078 10.608338 6.045402 6.846034 37 H 4.424270 8.742972 11.364876 6.579653 7.295952 38 H 6.771313 10.820890 12.680480 7.986259 8.805320 39 H 7.122522 9.757395 9.747629 5.801847 7.474008 40 H 4.925765 7.377874 7.961519 3.627816 5.625397 41 H 6.561853 4.514052 2.590116 2.249197 3.779841 42 H 8.875266 4.505112 2.596590 5.992301 6.130326 43 H 7.369725 2.555279 4.509679 5.768241 5.451841 44 H 4.154738 2.315659 6.152688 3.361341 2.072819 45 H 3.493935 3.843437 6.773107 2.724634 2.043143 46 H 4.209977 4.652465 5.472925 2.626608 5.185003 47 H 3.464772 4.390637 6.573842 3.943764 5.962005 48 H 4.611185 3.469975 4.882252 3.361990 5.264101 6 7 8 9 10 6 N 0.000000 7 N 2.262876 0.000000 8 N 4.441573 6.435651 0.000000 9 N 9.183850 11.271779 7.633103 0.000000 10 C 1.321727 1.358182 5.736818 9.957029 0.000000 11 C 2.203814 1.321808 5.670647 11.346438 2.086681 12 C 2.433194 3.602927 3.376504 10.051516 3.472307 13 C 3.300470 4.419445 2.972269 10.015775 4.295618 14 C 4.609962 5.902242 2.478146 10.052634 5.731077 15 C 5.742540 6.941947 3.172654 10.365054 6.789777 16 C 4.708980 6.432062 1.304747 8.894476 5.982423 17 C 6.024094 8.037139 2.306654 7.760793 7.340248 18 C 5.238469 7.367698 1.378609 6.862937 6.544661 19 C 8.249266 10.395415 6.487260 1.163064 9.107416 20 C 5.628112 7.868425 2.462858 5.393499 6.850910 21 C 6.538046 8.792308 3.732574 4.832375 7.715845 22 C 7.264155 9.515886 4.877801 3.510128 8.333807 23 C 7.193538 9.404979 5.090139 2.592299 8.170805 24 C 6.373723 8.543784 4.252007 3.511433 7.354036 25 C 5.539903 7.737827 2.871014 4.834140 6.654086 26 C 4.033760 4.385129 4.429253 11.351386 4.667874 27 C 4.410499 4.499250 5.185513 11.517949 4.796491 28 C 5.498620 5.081121 6.535057 12.831771 5.648376 29 C 6.191078 5.538901 7.210539 13.923300 6.322355 30 C 5.929513 5.442144 6.691983 13.795937 6.224788 31 C 4.919703 4.885083 5.366958 12.576426 5.447211 32 H 2.100819 2.150900 6.355509 9.658660 1.081856 33 H 3.232641 2.148794 6.166629 12.291532 3.146614 34 H 3.247197 5.033967 1.916718 8.167364 4.388975 35 H 5.086244 6.135697 3.322264 10.948821 6.145619 36 H 6.893209 8.925600 3.350541 7.716919 8.192980 37 H 6.903086 9.111478 4.073284 5.635858 8.104744 38 H 8.093179 10.325035 5.836140 3.492078 9.130529 39 H 6.636666 8.693806 4.891987 3.494869 7.497377 40 H 5.132480 7.224740 2.524709 5.648324 6.224347 41 H 4.199322 4.564551 4.928017 10.709429 4.598694 42 H 7.139657 6.266661 8.283675 14.924775 7.149325 43 H 6.725915 6.112021 7.453353 14.709297 6.993322 44 H 3.260678 3.958120 4.089054 10.982966 4.117751 45 H 2.519285 4.186327 2.765974 9.227457 3.748315 46 H 5.644309 6.975027 2.990953 9.638835 6.676212 47 H 6.640194 7.930153 3.470089 10.544169 7.749320 48 H 6.089318 6.953958 4.179880 11.327724 6.994902 11 12 13 14 15 11 C 0.000000 12 C 2.524565 0.000000 13 C 3.388763 1.554224 0.000000 14 C 4.798775 2.544560 1.566221 0.000000 15 C 5.898191 3.919107 2.563772 1.534438 0.000000 16 C 5.452666 2.969489 2.522874 1.504266 2.481318 17 C 7.212937 4.789301 4.818571 3.915603 4.673141 18 C 6.675768 4.387633 4.271682 3.671104 4.347228 19 C 10.383872 8.973925 8.931724 8.921168 9.263584 20 C 7.392171 5.369034 5.284859 4.934025 5.478673 21 C 8.379505 6.411743 6.530165 6.146771 6.769549 22 C 9.260312 7.492315 7.597164 7.345127 7.885388 23 C 9.265065 7.684519 7.632053 7.544231 7.934377 24 C 8.381297 6.840536 6.600795 6.599560 6.872626 25 C 7.403709 5.641583 5.345198 5.237461 5.562323 26 C 3.317129 2.518118 1.524994 2.537912 2.998430 27 C 3.741877 3.586785 2.534301 3.622929 3.665011 28 C 4.408538 4.728596 3.809564 4.770507 4.656855 29 C 4.714796 5.088783 4.354173 5.125965 5.095359 30 C 4.378859 4.399515 3.851638 4.424461 4.636265 31 C 3.683395 3.113876 2.564738 3.127737 3.616363 32 H 3.131471 4.458967 5.220925 6.634595 7.640521 33 H 1.081069 2.860235 3.594271 4.874961 5.921370 34 H 4.394279 2.661275 1.923745 2.476278 3.072548 35 H 4.912051 2.737923 2.169051 1.093480 2.154571 36 H 8.130971 5.747370 5.877872 4.951785 5.672249 37 H 8.619794 6.563970 6.821772 6.313126 7.047507 38 H 10.096184 8.353186 8.558803 8.276122 8.864130 39 H 8.632733 7.298014 6.942259 7.075432 7.214474 40 H 6.856720 5.154890 4.629059 4.613514 4.790573 41 H 4.029722 3.826516 2.725395 3.862851 3.818091 42 H 5.547658 6.136989 5.438046 6.176698 6.059000 43 H 5.024641 5.080454 4.701003 5.099556 5.348804 44 H 2.722205 1.091211 2.189402 2.814671 4.226144 45 H 3.300998 1.091336 2.177555 2.731171 4.177299 46 H 6.082133 4.225620 2.786888 2.169895 1.092406 47 H 6.849155 4.711693 3.515118 2.171810 1.093040 48 H 5.881388 4.241644 2.830941 2.174930 1.092708 16 17 18 19 20 16 C 0.000000 17 C 2.433321 0.000000 18 C 2.229695 1.371871 0.000000 19 C 7.740755 6.611451 5.699880 0.000000 20 C 3.597256 2.535839 1.469537 4.230437 0.000000 21 C 4.722832 3.029003 2.502969 3.717952 1.403073 22 C 5.979349 4.406670 3.774514 2.452440 2.424829 23 C 6.327856 5.207201 4.270654 1.429236 2.801202 24 C 5.545033 4.944349 3.764555 2.452855 2.425106 25 C 4.161399 3.763888 2.486768 3.718974 1.402459 26 C 3.865337 6.248180 5.757879 10.295886 6.765828 27 C 4.872882 7.237980 6.553766 10.527723 7.370426 28 C 6.127709 8.531068 7.906742 11.862529 8.750319 29 C 6.579261 8.992339 8.555218 12.914392 9.549921 30 C 5.874879 8.222855 7.968384 12.735881 9.099138 31 C 4.533498 6.861069 6.616159 11.495569 7.771083 32 H 6.766654 7.938117 7.054425 8.902599 7.150106 33 H 5.732907 7.627685 7.224647 11.299224 8.088716 34 H 2.431061 4.181524 3.166408 7.104312 3.778835 35 H 2.119283 4.263773 4.332874 9.803784 5.702935 36 H 3.492116 1.080562 2.215685 6.607516 2.940389 37 H 4.829220 2.742006 2.729825 4.583341 2.163138 38 H 6.866914 5.070019 4.648529 2.674751 3.408171 39 H 6.187048 5.883377 4.634019 2.675892 3.408471 40 H 3.783200 4.034597 2.687246 4.593216 2.152228 41 H 4.889328 7.133891 6.273796 9.762183 6.903705 42 H 7.643480 10.059037 9.631592 13.931789 10.620129 43 H 6.520707 8.784628 8.671308 13.631087 9.876852 44 H 3.383724 5.143326 5.012081 9.889185 6.133638 45 H 2.554147 3.924894 3.538967 8.136067 4.485791 46 H 2.767144 4.797977 4.189082 8.574514 5.085191 47 H 2.690779 4.482562 4.395141 9.433942 5.581216 48 H 3.436310 5.707171 5.403770 10.242326 6.526814 21 22 23 24 25 21 C 0.000000 22 C 1.385203 0.000000 23 C 2.411816 1.402741 0.000000 24 C 2.790074 2.427806 1.401745 0.000000 25 C 2.415414 2.790016 2.411793 1.386223 0.000000 26 C 8.038715 9.080454 9.035662 7.927224 6.716368 27 C 8.702542 9.610729 9.366149 8.144271 7.059315 28 C 10.085838 10.994173 10.725082 9.481174 8.420626 29 C 10.849309 11.857322 11.714446 10.524966 9.383026 30 C 10.333163 11.441171 11.461185 10.366239 9.135293 31 C 8.979332 10.111183 10.192693 9.150218 7.887610 32 H 7.922822 8.373482 8.107637 7.346570 6.837458 33 H 9.103561 10.068846 10.130471 9.229321 8.171950 34 H 5.108970 6.003740 5.850933 4.734177 3.541318 35 H 6.804337 8.074434 8.403727 7.546529 6.171363 36 H 2.932345 4.252800 5.275535 5.288167 4.291231 37 H 1.085076 2.133078 3.389864 3.874911 3.403885 38 H 2.147336 1.084662 2.159171 3.410175 3.874649 39 H 3.874843 3.410468 2.158384 1.084778 2.148391 40 H 3.397309 3.874184 3.395171 2.143039 1.084191 41 H 8.253289 9.046858 8.671143 7.397520 6.413864 42 H 11.926513 12.923487 12.751657 11.541534 10.421494 43 H 11.064679 12.224887 12.327786 11.278519 10.014884 44 H 7.098103 8.256957 8.570621 7.793870 6.557330 45 H 5.426003 6.527679 6.827925 6.109299 4.918565 46 H 6.442096 7.429286 7.308233 6.150782 4.920434 47 H 6.779019 7.935143 8.090050 7.124713 5.812743 48 H 7.832578 8.935468 8.935621 7.822566 6.540386 26 27 28 29 30 26 C 0.000000 27 C 1.395911 0.000000 28 C 2.410304 1.386701 0.000000 29 C 2.829280 2.430473 1.386428 0.000000 30 C 2.445868 2.787276 2.383030 1.391386 0.000000 31 C 1.396728 2.380961 2.724299 2.396730 1.385629 32 H 5.638284 5.629421 6.454808 7.218822 7.226491 33 H 3.163241 3.683948 4.097669 4.094857 3.621591 34 H 3.196218 3.611383 4.996521 5.879397 5.636228 35 H 2.765113 4.043005 5.001112 5.058358 4.105298 36 H 7.302316 8.314190 9.602143 10.032831 9.218692 37 H 8.341803 9.146915 10.517384 11.167282 10.526684 38 H 10.058673 10.634541 12.020282 12.854098 12.391844 39 H 8.150255 8.182485 9.464984 10.601095 10.584243 40 H 5.897470 6.123896 7.462350 8.473569 8.317776 41 H 2.147496 1.082750 2.148322 3.405875 3.869937 42 H 3.913246 3.406977 2.148860 1.084163 2.164793 43 H 3.413056 3.871190 3.380956 2.164689 1.084449 44 H 2.742015 3.991976 4.931937 4.989359 4.054722 45 H 3.462761 4.491334 5.717432 6.141308 5.436166 46 H 3.324127 3.653949 4.733633 5.438517 5.221746 47 H 4.007964 4.727079 5.638554 5.959000 5.404781 48 H 2.666615 3.192122 3.927457 4.234303 3.845798 31 32 33 34 35 31 C 0.000000 32 H 6.485878 0.000000 33 H 3.118423 4.162490 0.000000 34 H 4.435592 5.020110 4.971538 0.000000 35 H 2.833864 7.123858 4.783823 3.479599 0.000000 36 H 7.858931 8.741186 8.550639 5.223977 5.207010 37 H 9.149360 8.377512 9.278933 5.637159 6.817710 38 H 11.045739 9.127333 10.908428 7.027141 8.943017 39 H 9.445603 7.402196 9.505414 5.022515 8.084623 40 H 7.129640 6.475877 7.585961 2.757326 5.630156 41 H 3.369531 5.288571 4.240781 3.171405 4.523045 42 H 3.390734 8.002088 4.862020 6.933425 6.065335 43 H 2.136356 8.015602 4.126202 6.557514 4.577489 44 H 2.809100 5.155181 2.682100 3.643058 2.561364 45 H 4.107631 4.597734 3.789301 2.556656 3.021121 46 H 4.247832 7.419807 6.259209 2.651603 3.062893 47 H 4.427762 8.597276 6.840039 3.881777 2.513499 48 H 3.064319 7.889436 5.745004 3.746690 2.475770 36 37 38 39 40 36 H 0.000000 37 H 2.312869 0.000000 38 H 4.712844 2.457189 0.000000 39 H 6.302138 4.959649 4.305822 0.000000 40 H 4.763129 4.300683 4.958828 2.472909 0.000000 41 H 8.210927 8.808435 10.092382 7.334077 5.433700 42 H 11.095616 12.250391 13.925607 11.576175 9.491744 43 H 9.731316 11.175111 13.144398 11.548656 9.238902 44 H 6.034500 7.109537 9.064471 8.308926 6.115130 45 H 4.830495 5.527220 7.346030 6.681093 4.607106 46 H 5.808966 6.878076 8.454569 6.377224 4.041242 47 H 5.372688 6.965348 8.864410 7.543115 5.155849 48 H 6.703280 8.112590 9.924791 8.087698 5.702729 41 42 43 44 45 41 H 0.000000 42 H 4.291290 0.000000 43 H 4.953930 2.522942 0.000000 44 H 4.477062 5.989585 4.533650 0.000000 45 H 4.567108 7.200579 6.087150 1.772235 0.000000 46 H 3.494830 6.393029 6.056472 4.767275 4.408127 47 H 4.896583 6.872472 5.984040 4.909722 4.823197 48 H 3.556776 5.130749 4.542092 4.415797 4.737552 46 47 48 46 H 0.000000 47 H 1.775401 0.000000 48 H 1.774650 1.771091 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2295882 0.0722157 0.0655256 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2351388725 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-53453.chk" B after Tr= -0.000014 -0.000007 0.000010 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40649283. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1901. Iteration 1 A*A^-1 deviation from orthogonality is 3.40D-15 for 2752 2735. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 3118. Iteration 1 A^-1*A deviation from orthogonality is 1.81D-15 for 2612 2521. Error on total polarization charges = 0.00935 SCF Done: E(RAPF) = -1794.20712089 A.U. after 3 cycles NFock= 3 Conv=0.76D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000157 0.000000300 -0.000000069 2 9 0.000000329 0.000000762 0.000000519 3 9 0.000000019 0.000000691 0.000000051 4 8 -0.000000009 -0.000000008 0.000000013 5 7 0.000000294 0.000000047 0.000000452 6 7 0.000000434 -0.000000336 0.000000256 7 7 0.000000606 -0.000000130 0.000000705 8 7 -0.000000284 0.000000008 -0.000000133 9 7 -0.000000438 -0.000001664 -0.000000857 10 6 0.000000489 -0.000000423 0.000000616 11 6 0.000000497 -0.000000066 0.000000650 12 6 0.000000186 0.000000026 0.000000365 13 6 0.000000033 0.000000413 0.000000009 14 6 -0.000000042 0.000000525 -0.000000024 15 6 -0.000000196 0.000000574 -0.000000218 16 6 0.000000158 0.000000079 -0.000000067 17 6 -0.000000109 -0.000000122 -0.000000094 18 6 -0.000000103 -0.000000262 -0.000000376 19 6 -0.000000560 -0.000001304 -0.000000906 20 6 -0.000000215 -0.000000562 -0.000000300 21 6 -0.000000163 -0.000000753 -0.000000349 22 6 -0.000000030 -0.000001132 -0.000000556 23 6 -0.000000340 -0.000001127 -0.000000590 24 6 -0.000000391 -0.000000931 -0.000000462 25 6 -0.000000232 -0.000000685 -0.000000470 26 6 0.000000038 0.000000534 0.000000173 27 6 -0.000000044 0.000000548 0.000000141 28 6 0.000000047 0.000000656 0.000000346 29 6 0.000000152 0.000000993 0.000000265 30 6 0.000000195 0.000001012 0.000000417 31 6 0.000000219 0.000000686 0.000000585 32 1 0.000000484 -0.000000606 0.000000497 33 1 0.000000519 0.000000285 0.000000700 34 1 -0.000000071 -0.000000060 -0.000000098 35 1 -0.000000004 0.000000607 0.000000117 36 1 -0.000000096 -0.000000198 -0.000000138 37 1 -0.000000134 -0.000000667 -0.000000277 38 1 -0.000000220 -0.000001189 -0.000000535 39 1 -0.000000469 -0.000000972 -0.000000713 40 1 -0.000000348 -0.000000464 -0.000000501 41 1 -0.000000072 0.000000344 -0.000000062 42 1 0.000000154 0.000001145 0.000000377 43 1 0.000000257 0.000001198 0.000000574 44 1 0.000000337 0.000000327 0.000000422 45 1 0.000000238 -0.000000052 0.000000301 46 1 -0.000000369 0.000000452 -0.000000350 47 1 -0.000000355 0.000000698 -0.000000279 48 1 -0.000000234 0.000000801 -0.000000130 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001664 RMS 0.000000499 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 0.000000055 Search for a local minimum. Step number 206 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 206 DE= -3.32D-11 DEPred=-9.49D-12 R= 3.50D+00 Trust test= 3.50D+00 RLast= 6.24D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 ITU= -1 -1 0 0 -1 0 -1 -1 -1 0 -1 0 0 0 -1 -1 0 -1 -1 0 ITU= 0 -1 0 0 -1 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 0 ITU= 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 -1 ITU= -1 0 -1 0 0 -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 Eigenvalues --- 0.00222 0.00286 0.00302 0.00402 0.00504 Eigenvalues --- 0.00813 0.00948 0.01268 0.01473 0.01637 Eigenvalues --- 0.01795 0.01929 0.02049 0.02068 0.02079 Eigenvalues --- 0.02129 0.02143 0.02154 0.02175 0.02186 Eigenvalues --- 0.02195 0.02202 0.02213 0.02229 0.02234 Eigenvalues --- 0.02255 0.02268 0.02290 0.02305 0.02413 Eigenvalues --- 0.02476 0.02502 0.03123 0.04586 0.04694 Eigenvalues --- 0.04884 0.05088 0.05497 0.05563 0.05582 Eigenvalues --- 0.05801 0.06104 0.06284 0.06627 0.07318 Eigenvalues --- 0.07400 0.08459 0.08638 0.09900 0.12600 Eigenvalues --- 0.15078 0.15507 0.15784 0.15944 0.15959 Eigenvalues --- 0.15994 0.16001 0.16002 0.16011 0.16021 Eigenvalues --- 0.16026 0.16121 0.16191 0.16967 0.18637 Eigenvalues --- 0.19119 0.19349 0.20690 0.21998 0.22062 Eigenvalues --- 0.22355 0.22818 0.23015 0.23409 0.23760 Eigenvalues --- 0.23982 0.24477 0.24678 0.24852 0.24981 Eigenvalues --- 0.25087 0.25173 0.25808 0.26404 0.26583 Eigenvalues --- 0.27226 0.28521 0.29405 0.30088 0.31096 Eigenvalues --- 0.32188 0.33623 0.34445 0.34502 0.34532 Eigenvalues --- 0.34671 0.34741 0.34816 0.34997 0.35354 Eigenvalues --- 0.35415 0.35439 0.35466 0.35496 0.35577 Eigenvalues --- 0.35686 0.35982 0.36126 0.36543 0.37110 Eigenvalues --- 0.39627 0.40892 0.41299 0.42137 0.42340 Eigenvalues --- 0.42872 0.44216 0.45320 0.45568 0.46570 Eigenvalues --- 0.46785 0.46879 0.47225 0.47366 0.47549 Eigenvalues --- 0.47935 0.48504 0.49181 0.51298 0.51475 Eigenvalues --- 0.52637 0.53756 0.54057 0.56218 0.59269 Eigenvalues --- 0.65091 0.67583 1.26679 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 206 205 204 203 202 201 200 199 198 197 RFO step: Lambda=-4.23211242D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.21648123D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002305 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28399 0.00000 0.00000 0.00000 0.00000 3.28399 R2 3.24078 0.00000 0.00000 0.00000 0.00000 3.24078 R3 2.56039 -0.00000 0.00000 -0.00000 -0.00000 2.56039 R4 2.54003 0.00000 0.00000 0.00000 0.00000 2.54003 R5 2.65202 0.00000 0.00000 0.00000 0.00000 2.65202 R6 1.84701 0.00000 0.00000 0.00000 0.00000 1.84701 R7 2.55187 0.00000 0.00000 0.00000 0.00000 2.55187 R8 2.54375 -0.00000 0.00000 -0.00000 -0.00000 2.54375 R9 2.73198 0.00000 0.00000 0.00000 0.00000 2.73198 R10 2.49770 -0.00000 0.00000 -0.00000 -0.00000 2.49770 R11 2.56659 -0.00000 0.00000 0.00000 0.00000 2.56659 R12 2.49785 0.00000 0.00000 0.00000 0.00000 2.49785 R13 2.46561 -0.00000 0.00000 -0.00000 -0.00000 2.46561 R14 2.60519 -0.00000 0.00000 -0.00000 -0.00000 2.60519 R15 2.19787 0.00000 0.00000 -0.00000 -0.00000 2.19787 R16 2.04441 -0.00000 0.00000 -0.00000 -0.00000 2.04441 R17 2.04293 0.00000 0.00000 0.00000 0.00000 2.04293 R18 2.93706 -0.00000 0.00000 -0.00000 -0.00000 2.93706 R19 2.06209 0.00000 0.00000 0.00000 0.00000 2.06209 R20 2.06233 0.00000 0.00000 -0.00000 -0.00000 2.06233 R21 2.95973 -0.00000 0.00000 0.00000 0.00000 2.95973 R22 2.88182 -0.00000 0.00000 -0.00000 -0.00000 2.88182 R23 2.89967 -0.00000 0.00000 -0.00000 -0.00000 2.89967 R24 2.84265 0.00000 0.00000 -0.00000 -0.00000 2.84265 R25 2.06638 0.00000 0.00000 0.00000 0.00000 2.06638 R26 2.06435 -0.00000 0.00000 -0.00000 -0.00000 2.06435 R27 2.06555 0.00000 0.00000 0.00000 0.00000 2.06555 R28 2.06492 -0.00000 0.00000 -0.00000 -0.00000 2.06492 R29 2.59246 0.00000 0.00000 -0.00000 -0.00000 2.59246 R30 2.04197 0.00000 0.00000 0.00000 0.00000 2.04197 R31 2.77702 0.00000 0.00000 0.00000 0.00000 2.77702 R32 2.70086 -0.00000 0.00000 -0.00000 -0.00000 2.70086 R33 2.65142 -0.00000 0.00000 -0.00000 -0.00000 2.65142 R34 2.65026 0.00000 0.00000 0.00000 0.00000 2.65026 R35 2.61765 0.00000 0.00000 0.00000 0.00000 2.61765 R36 2.05050 0.00000 0.00000 0.00000 0.00000 2.05050 R37 2.65080 -0.00000 0.00000 -0.00000 -0.00000 2.65080 R38 2.04971 -0.00000 0.00000 -0.00000 -0.00000 2.04971 R39 2.64891 -0.00000 0.00000 -0.00000 -0.00000 2.64891 R40 2.61958 -0.00000 0.00000 -0.00000 -0.00000 2.61958 R41 2.04993 -0.00000 0.00000 -0.00000 -0.00000 2.04993 R42 2.04882 0.00000 0.00000 0.00000 0.00000 2.04882 R43 2.63789 -0.00000 0.00000 -0.00000 -0.00000 2.63789 R44 2.63943 -0.00000 0.00000 -0.00000 -0.00000 2.63943 R45 2.62049 -0.00000 0.00000 -0.00000 -0.00000 2.62049 R46 2.04610 -0.00000 0.00000 -0.00000 -0.00000 2.04610 R47 2.61997 0.00000 0.00000 0.00000 0.00000 2.61997 R48 2.62934 0.00000 0.00000 0.00000 0.00000 2.62934 R49 2.04877 0.00000 0.00000 0.00000 0.00000 2.04877 R50 2.61846 0.00000 0.00000 0.00000 0.00000 2.61846 R51 2.04931 0.00000 0.00000 0.00000 0.00000 2.04931 A1 1.56409 -0.00000 0.00000 -0.00000 -0.00000 1.56409 A2 1.85758 0.00000 0.00000 0.00000 0.00000 1.85758 A3 1.91338 -0.00000 0.00000 -0.00000 -0.00000 1.91338 A4 2.11061 0.00000 0.00000 0.00000 0.00000 2.11061 A5 2.25878 0.00000 0.00000 0.00000 0.00000 2.25878 A6 1.78733 0.00000 0.00000 0.00000 0.00000 1.78734 A7 1.78476 -0.00000 0.00000 -0.00000 -0.00000 1.78476 A8 1.96107 0.00000 0.00000 0.00000 0.00000 1.96107 A9 2.01072 -0.00000 0.00000 -0.00000 -0.00000 2.01072 A10 2.12132 0.00000 0.00000 0.00000 0.00000 2.12132 A11 2.15113 -0.00000 0.00000 -0.00000 -0.00000 2.15113 A12 1.92858 0.00000 0.00000 0.00000 0.00000 1.92858 A13 2.14607 -0.00000 0.00000 -0.00000 -0.00000 2.14607 A14 2.20848 -0.00000 0.00000 -0.00000 -0.00000 2.20848 A15 1.96939 0.00000 0.00000 0.00000 0.00000 1.96939 A16 1.89858 -0.00000 0.00000 -0.00000 -0.00000 1.89858 A17 1.85784 -0.00000 0.00000 0.00000 0.00000 1.85784 A18 1.92835 -0.00000 0.00000 -0.00000 -0.00000 1.92835 A19 1.91199 -0.00000 0.00000 0.00000 0.00000 1.91199 A20 1.89515 0.00000 0.00000 0.00000 0.00000 1.89515 A21 1.91794 0.00000 0.00000 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0.00000 0.00000 3.14057 D85 0.00632 -0.00000 0.00000 0.00000 0.00000 0.00632 D86 3.13841 -0.00000 0.00000 -0.00000 -0.00000 3.13841 D87 -3.11651 0.00000 0.00000 0.00000 0.00000 -3.11651 D88 0.01558 0.00000 0.00000 0.00000 0.00000 0.01558 D89 3.13927 0.00000 0.00000 0.00000 0.00000 3.13927 D90 0.00104 0.00000 0.00000 0.00000 0.00000 0.00104 D91 0.00714 0.00000 0.00000 0.00000 0.00000 0.00714 D92 -3.13109 0.00000 0.00000 0.00000 0.00000 -3.13108 D93 3.14085 0.00000 0.00000 -0.00000 -0.00000 3.14085 D94 0.00279 0.00000 0.00000 0.00000 0.00000 0.00279 D95 -0.00411 0.00000 0.00000 -0.00000 -0.00000 -0.00411 D96 3.14101 0.00000 0.00000 -0.00000 -0.00000 3.14101 D97 -0.00013 -0.00000 0.00000 -0.00000 -0.00000 -0.00013 D98 -3.13335 0.00000 0.00000 -0.00000 -0.00000 -3.13335 D99 3.13792 -0.00000 0.00000 -0.00000 -0.00000 3.13792 D100 0.00470 0.00000 0.00000 -0.00000 -0.00000 0.00470 D101 -3.12829 0.00000 0.00000 -0.00000 -0.00000 -3.12829 D102 0.01275 0.00000 0.00000 -0.00000 -0.00000 0.01275 D103 0.00008 -0.00000 0.00000 -0.00000 -0.00000 0.00008 D104 3.14111 -0.00000 0.00000 -0.00000 -0.00000 3.14111 D105 -0.01083 0.00000 0.00000 0.00000 0.00000 -0.01083 D106 3.12856 0.00000 0.00000 0.00000 0.00000 3.12856 D107 -3.13886 0.00000 0.00000 0.00000 0.00000 -3.13885 D108 0.00054 0.00000 0.00000 0.00000 0.00000 0.00054 D109 3.14109 -0.00000 0.00000 0.00000 0.00000 3.14109 D110 -0.00063 -0.00000 0.00000 0.00000 0.00000 -0.00063 D111 0.00006 -0.00000 0.00000 -0.00000 -0.00000 0.00006 D112 3.14153 0.00000 0.00000 -0.00000 -0.00000 3.14153 D113 -3.14116 0.00000 0.00000 0.00000 0.00000 -3.14116 D114 0.00016 0.00000 0.00000 0.00000 0.00000 0.00016 D115 0.00055 0.00000 0.00000 0.00000 0.00000 0.00055 D116 -3.14131 0.00000 0.00000 0.00000 0.00000 -3.14131 D117 0.00006 -0.00000 0.00000 -0.00000 -0.00000 0.00006 D118 -3.14080 -0.00000 0.00000 -0.00000 -0.00000 -3.14080 D119 -3.14126 0.00000 0.00000 -0.00000 -0.00000 -3.14126 D120 0.00106 0.00000 0.00000 -0.00000 -0.00000 0.00106 D121 3.13882 -0.00000 0.00000 -0.00000 -0.00000 3.13882 D122 -0.00061 -0.00000 0.00000 -0.00000 -0.00000 -0.00061 D123 -0.00349 -0.00000 0.00000 -0.00000 -0.00000 -0.00349 D124 3.14026 -0.00000 0.00000 -0.00000 -0.00000 3.14026 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000148 0.000006 NO RMS Displacement 0.000023 0.000004 NO Predicted change in Energy=-1.128379D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965000 7.977812 6.696178 2 9 0 -2.000557 10.814026 2.790444 3 9 0 2.384598 9.355886 -0.047430 4 8 0 1.084290 8.430112 4.473325 5 7 0 1.112225 11.209736 5.093617 6 7 0 2.117100 10.937285 5.953593 7 7 0 2.694585 12.634685 4.573032 8 7 0 -0.488041 7.380425 6.491696 9 7 0 3.764717 4.202450 11.976108 10 6 0 3.038841 11.816512 5.601011 11 6 0 1.474408 12.219254 4.280184 12 6 0 -0.110574 10.438700 5.111381 13 6 0 -0.053997 9.196426 4.179092 14 6 0 -1.351648 8.342112 4.377328 15 6 0 -1.365895 7.116372 3.454367 16 6 0 -1.473548 7.894168 5.808169 17 6 0 -2.183205 7.277928 8.052648 18 6 0 -0.863211 7.031637 7.771602 19 6 0 2.980863 4.684891 11.265095 20 6 0 0.124513 6.436283 8.682368 21 6 0 -0.109823 6.366599 10.063977 22 6 0 0.820478 5.791134 10.913782 23 6 0 2.016710 5.277012 10.391873 24 6 0 2.266409 5.348546 9.014403 25 6 0 1.326429 5.923396 8.173215 26 6 0 0.067776 9.647530 2.727444 27 6 0 1.184461 9.289988 1.969985 28 6 0 1.297016 9.716454 0.655300 29 6 0 0.330567 10.498860 0.042113 30 6 0 -0.788112 10.862851 0.785096 31 6 0 -0.898400 10.436315 2.098820 32 1 0 3.991799 11.872407 6.110087 33 1 0 0.826369 12.616680 3.511542 34 1 0 0.907649 7.989448 5.327674 35 1 0 -2.211409 8.975221 4.141361 36 1 0 -2.733396 7.070034 8.959116 37 1 0 -1.019799 6.781024 10.485384 38 1 0 0.631599 5.744576 11.980858 39 1 0 3.191731 4.951448 8.610876 40 1 0 1.515231 5.972290 7.106710 41 1 0 1.959314 8.679510 2.416378 42 1 0 0.452554 10.813421 -0.988217 43 1 0 -1.576572 11.472903 0.358250 44 1 0 -0.940317 11.089422 4.830614 45 1 0 -0.256505 10.114575 6.143205 46 1 0 -0.483912 6.497372 3.634079 47 1 0 -2.259239 6.513433 3.636405 48 1 0 -1.368431 7.423862 2.405818 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.922298 0.000000 3 F 8.717427 5.423033 0.000000 4 O 4.641379 4.246341 4.794277 0.000000 5 N 5.444015 3.892378 5.611244 2.848131 0.000000 6 N 5.927702 5.193823 6.211654 3.089304 1.350393 7 N 7.630539 5.341983 5.674089 4.503490 2.192111 8 N 2.556170 5.270349 7.410444 2.765482 4.379395 9 N 9.349872 12.701486 13.154015 9.019400 10.173812 10 C 7.209793 5.856603 6.195773 4.069355 2.082660 11 C 6.598121 4.033531 5.268355 3.814065 1.346097 12 C 4.088435 3.016563 5.831955 2.422652 1.445700 13 C 4.036667 2.886879 4.882178 1.403391 2.499969 14 C 2.848277 3.008262 5.879265 2.439416 3.847987 15 C 3.715986 3.810017 5.598589 2.961013 5.058048 16 C 1.737811 4.232017 7.163096 2.934549 4.264950 17 C 1.714949 6.342565 9.528588 4.981526 5.922401 18 C 2.543481 6.357039 8.779957 4.077636 5.341391 19 C 8.189725 11.584495 12.253446 7.984472 9.173470 20 C 3.983259 7.641683 9.478472 4.755267 6.053144 21 C 4.700012 8.732626 10.835060 6.077777 7.046549 22 C 6.074503 9.958730 11.631943 6.965148 7.957430 23 C 6.765346 10.226371 11.213902 6.770573 8.005424 24 C 6.297209 9.317518 9.909065 5.613809 7.145506 25 C 4.981829 7.997582 8.971105 4.475650 6.121699 26 C 5.266548 2.375434 3.626658 2.358709 3.021611 27 C 6.424697 3.624939 2.348326 2.648798 3.667114 28 C 7.594726 4.078909 1.344125 4.034507 4.686438 29 C 7.841749 3.617567 2.352329 4.948076 5.160816 30 C 6.928433 2.343892 3.609727 4.798661 4.721755 31 C 5.608099 1.354903 4.068389 3.687029 3.689120 32 H 7.994274 6.931705 6.843317 4.793953 3.124786 33 H 6.784945 3.429440 5.072192 4.303359 2.136391 34 H 4.107353 4.782618 5.739361 0.977393 3.235257 35 H 2.844260 2.291427 6.230101 3.356930 4.116600 36 H 2.449201 7.253070 10.608339 6.045400 6.846022 37 H 4.424272 8.742945 11.364858 6.579630 7.295901 38 H 6.771315 10.820872 12.680468 7.986243 8.805286 39 H 7.122519 9.757413 9.747656 5.801874 7.474063 40 H 4.925761 7.377894 7.961548 3.627852 5.625459 41 H 6.561855 4.514052 2.590116 2.249200 3.779843 42 H 8.875262 4.505112 2.596590 5.992303 6.130329 43 H 7.369717 2.555279 4.509679 5.768241 5.451843 44 H 4.154731 2.315652 6.152684 3.361341 2.072819 45 H 3.493920 3.843430 6.773108 2.724637 2.043143 46 H 4.209982 4.652465 5.472930 2.626609 5.185005 47 H 3.464782 4.390633 6.573842 3.943765 5.962004 48 H 4.611191 3.469976 4.882251 3.361989 5.264101 6 7 8 9 10 6 N 0.000000 7 N 2.262875 0.000000 8 N 4.441573 6.435653 0.000000 9 N 9.183863 11.271793 7.633103 0.000000 10 C 1.321727 1.358182 5.736819 9.957043 0.000000 11 C 2.203814 1.321808 5.670649 11.346450 2.086681 12 C 2.433195 3.602928 3.376507 10.051526 3.472307 13 C 3.300470 4.419448 2.972270 10.015779 4.295620 14 C 4.609961 5.902244 2.478146 10.052634 5.731077 15 C 5.742539 6.941951 3.172652 10.365047 6.789779 16 C 4.708976 6.432060 1.304747 8.894474 5.982420 17 C 6.024081 8.037127 2.306655 7.760791 7.340234 18 C 5.238463 7.367693 1.378609 6.862936 6.544654 19 C 8.249277 10.395426 6.487259 1.163064 9.107427 20 C 5.628111 7.868424 2.462858 5.393498 6.850907 21 C 6.538013 8.792274 3.732571 4.832375 7.715809 22 C 7.264129 9.515860 4.877798 3.510128 8.333778 23 C 7.193545 9.404987 5.090138 2.592299 8.170812 24 C 6.373763 8.543825 4.252009 3.511433 7.354080 25 C 5.539943 7.737866 2.871018 4.834139 6.654127 26 C 4.033761 4.385136 4.429253 11.351390 4.667879 27 C 4.410502 4.499259 5.185515 11.517954 4.796498 28 C 5.498625 5.081132 6.535058 12.831777 5.648385 29 C 6.191083 5.538913 7.210539 13.923305 6.322365 30 C 5.929516 5.442154 6.691982 13.795940 6.224795 31 C 4.919703 4.885089 5.366956 12.576429 5.447215 32 H 2.100819 2.150900 6.355510 9.658676 1.081856 33 H 3.232641 2.148794 6.166633 12.291543 3.146614 34 H 3.247197 5.033970 1.916719 8.167366 4.388976 35 H 5.086243 6.135699 3.322265 10.948821 6.145620 36 H 6.893193 8.925584 3.350540 7.716914 8.192963 37 H 6.903026 9.111416 4.073278 5.635858 8.104678 38 H 8.093136 10.324989 5.836137 3.492077 9.130480 39 H 6.636733 8.693876 4.891991 3.494868 7.497451 40 H 5.132552 7.224812 2.524715 5.648324 6.224423 41 H 4.199325 4.564559 4.928021 10.709435 4.598701 42 H 7.139662 6.266673 8.283675 14.924781 7.149335 43 H 6.725917 6.112030 7.453351 14.709300 6.993329 44 H 3.260679 3.958119 4.089059 10.982979 4.117751 45 H 2.519287 4.186327 2.765978 9.227471 3.748316 46 H 5.644309 6.975033 2.990948 9.638826 6.676216 47 H 6.640193 7.930156 3.470087 10.544162 7.749321 48 H 6.089316 6.953963 4.179877 11.327716 6.994904 11 12 13 14 15 11 C 0.000000 12 C 2.524565 0.000000 13 C 3.388765 1.554223 0.000000 14 C 4.798777 2.544559 1.566221 0.000000 15 C 5.898194 3.919106 2.563772 1.534438 0.000000 16 C 5.452665 2.969487 2.522874 1.504266 2.481318 17 C 7.212927 4.789293 4.818568 3.915603 4.673145 18 C 6.675764 4.387632 4.271681 3.671104 4.347228 19 C 10.383883 8.973934 8.931727 8.921168 9.263578 20 C 7.392171 5.369037 5.284860 4.934025 5.478671 21 C 8.379476 6.411725 6.530154 6.146768 6.769551 22 C 9.260291 7.492302 7.597156 7.345124 7.885389 23 C 9.265072 7.684527 7.632056 7.544231 7.934372 24 C 8.381333 6.840563 6.600810 6.599563 6.872616 25 C 7.403744 5.641611 5.345215 5.237465 5.562313 26 C 3.317134 2.518117 1.524993 2.537912 2.998431 27 C 3.741883 3.586785 2.534302 3.622929 3.665011 28 C 4.408544 4.728595 3.809564 4.770507 4.656855 29 C 4.714803 5.088782 4.354173 5.125963 5.095359 30 C 4.378866 4.399512 3.851637 4.424459 4.636264 31 C 3.683400 3.113872 2.564737 3.127734 3.616363 32 H 3.131471 4.458968 5.220927 6.634596 7.640524 33 H 1.081070 2.860235 3.594274 4.874964 5.921374 34 H 4.394282 2.661277 1.923746 2.476277 3.072547 35 H 4.912054 2.737923 2.169051 1.093480 2.154570 36 H 8.130959 5.747362 5.877869 4.951786 5.672254 37 H 8.619741 6.563931 6.821749 6.313118 7.047513 38 H 10.096146 8.353163 8.558788 8.276117 8.864133 39 H 8.632792 7.298056 6.942283 7.075438 7.214461 40 H 6.856783 5.154939 4.629090 4.613521 4.790556 41 H 4.029727 3.826517 2.725396 3.862853 3.818093 42 H 5.547666 6.136988 5.438046 6.176697 6.058999 43 H 5.024647 5.080451 4.701002 5.099553 5.348802 44 H 2.722203 1.091212 2.189401 2.814671 4.226144 45 H 3.300997 1.091336 2.177555 2.731169 4.177298 46 H 6.082138 4.225621 2.786890 2.169896 1.092406 47 H 6.849158 4.711692 3.515118 2.171809 1.093040 48 H 5.881391 4.241642 2.830940 2.174929 1.092708 16 17 18 19 20 16 C 0.000000 17 C 2.433321 0.000000 18 C 2.229695 1.371871 0.000000 19 C 7.740754 6.611448 5.699879 0.000000 20 C 3.597255 2.535838 1.469538 4.230436 0.000000 21 C 4.722829 3.029006 2.502969 3.717951 1.403073 22 C 5.979347 4.406672 3.774514 2.452439 2.424829 23 C 6.327855 5.207199 4.270653 1.429236 2.801201 24 C 5.545034 4.944345 3.764555 2.452854 2.425105 25 C 4.161400 3.763884 2.486768 3.718974 1.402459 26 C 3.865335 6.248177 5.757877 10.295889 6.765829 27 C 4.872882 7.237979 6.553767 10.527727 7.370428 28 C 6.127708 8.531067 7.906742 11.862534 8.750320 29 C 6.579259 8.992337 8.555217 12.914396 9.549921 30 C 5.874876 8.222851 7.968382 12.735884 9.099137 31 C 4.533495 6.861064 6.616156 11.495571 7.771082 32 H 6.766650 7.938102 7.054417 8.902611 7.150103 33 H 5.732908 7.627677 7.224644 11.299234 8.088717 34 H 2.431060 4.181522 3.166407 7.104314 3.778835 35 H 2.119283 4.263773 4.332874 9.803785 5.702936 36 H 3.492117 1.080562 2.215685 6.607511 2.940387 37 H 4.829215 2.742012 2.729825 4.583341 2.163138 38 H 6.866912 5.070022 4.648529 2.674750 3.408171 39 H 6.187051 5.883372 4.634018 2.675891 3.408471 40 H 3.783203 4.034590 2.687245 4.593216 2.152228 41 H 4.889330 7.133893 6.273799 9.762189 6.903709 42 H 7.643478 10.059034 9.631590 13.931793 10.620129 43 H 6.520704 8.784622 8.671304 13.631089 9.876850 44 H 3.383725 5.143322 5.012082 9.889197 6.133643 45 H 2.554144 3.924884 3.538965 8.136079 4.485795 46 H 2.767143 4.797980 4.189081 8.574506 5.085188 47 H 2.690780 4.482570 4.395143 9.433936 5.581216 48 H 3.436310 5.707175 5.403769 10.242319 6.526812 21 22 23 24 25 21 C 0.000000 22 C 1.385203 0.000000 23 C 2.411816 1.402740 0.000000 24 C 2.790074 2.427806 1.401745 0.000000 25 C 2.415414 2.790016 2.411793 1.386223 0.000000 26 C 8.038704 9.080445 9.035665 7.927238 6.716383 27 C 8.702533 9.610722 9.366152 8.144287 7.059331 28 C 10.085828 10.994166 10.725086 9.481190 8.420642 29 C 10.849299 11.857314 11.714449 10.524980 9.383040 30 C 10.333151 11.441161 11.461187 10.366251 9.135306 31 C 8.979319 10.111173 10.192694 9.150230 7.887622 32 H 7.922782 8.373449 8.107645 7.346618 6.837502 33 H 9.103536 10.068827 10.130478 9.229354 8.171983 34 H 5.108959 6.003732 5.850935 4.734191 3.541335 35 H 6.804333 8.074431 8.403727 7.546533 6.171367 36 H 2.932351 4.252803 5.275531 5.288159 4.291223 37 H 1.085076 2.133079 3.389864 3.874912 3.403885 38 H 2.147336 1.084662 2.159170 3.410175 3.874649 39 H 3.874844 3.410468 2.158383 1.084778 2.148391 40 H 3.397309 3.874184 3.395172 2.143040 1.084191 41 H 8.253282 9.046853 8.671148 7.397538 6.413882 42 H 11.926503 12.923479 12.751661 11.541548 10.421508 43 H 11.064666 12.224877 12.327787 11.278530 10.014895 44 H 7.098089 8.256948 8.570631 7.793898 6.557358 45 H 5.425983 6.527668 6.827935 6.109330 4.918598 46 H 6.442098 7.429286 7.308226 6.150769 4.920421 47 H 6.779029 7.935149 8.090045 7.124698 5.812728 48 H 7.832579 8.935468 8.935615 7.822557 6.540377 26 27 28 29 30 26 C 0.000000 27 C 1.395910 0.000000 28 C 2.410304 1.386701 0.000000 29 C 2.829280 2.430473 1.386428 0.000000 30 C 2.445868 2.787276 2.383030 1.391386 0.000000 31 C 1.396727 2.380960 2.724299 2.396730 1.385629 32 H 5.638289 5.629430 6.454819 7.218833 7.226499 33 H 3.163246 3.683952 4.097674 4.094864 3.621598 34 H 3.196219 3.611385 4.996522 5.879398 5.636228 35 H 2.765112 4.043005 5.001110 5.058355 4.105295 36 H 7.302313 8.314189 9.602142 10.032829 9.218687 37 H 8.341780 9.146895 10.517364 11.167260 10.526661 38 H 10.058658 10.634527 12.020268 12.854083 12.391828 39 H 8.150279 8.182512 9.465010 10.601120 10.584266 40 H 5.897498 6.123926 7.462377 8.473594 8.317799 41 H 2.147497 1.082750 2.148322 3.405875 3.869937 42 H 3.913246 3.406977 2.148860 1.084163 2.164793 43 H 3.413056 3.871190 3.380956 2.164690 1.084449 44 H 2.742011 3.991972 4.931931 4.989353 4.054715 45 H 3.462761 4.491335 5.717433 6.141307 5.436162 46 H 3.324129 3.653954 4.733637 5.438520 5.221748 47 H 4.007963 4.727080 5.638553 5.958998 5.404777 48 H 2.666614 3.192121 3.927455 4.234302 3.845798 31 32 33 34 35 31 C 0.000000 32 H 6.485882 0.000000 33 H 3.118429 4.162490 0.000000 34 H 4.435591 5.020112 4.971540 0.000000 35 H 2.833861 7.123859 4.783826 3.479599 0.000000 36 H 7.858926 8.741167 8.550630 5.223974 5.207011 37 H 9.149336 8.377441 9.278884 5.637138 6.817702 38 H 11.045722 9.127278 10.908394 7.027127 8.943012 39 H 9.445624 7.402279 9.505468 5.022539 8.084630 40 H 7.129663 6.475957 7.586018 2.757363 5.630163 41 H 3.369531 5.288580 4.240785 3.171408 4.523046 42 H 3.390734 8.002101 4.862027 6.933426 6.065332 43 H 2.136356 8.015609 4.126209 6.557514 4.577485 44 H 2.809093 5.155181 2.682098 3.643060 2.561365 45 H 4.107627 4.597734 3.789300 2.556661 3.021119 46 H 4.247834 7.419811 6.259215 2.651602 3.062893 47 H 4.427759 8.597278 6.840043 3.881777 2.513497 48 H 3.064319 7.889438 5.745009 3.746688 2.475770 36 37 38 39 40 36 H 0.000000 37 H 2.312885 0.000000 38 H 4.712851 2.457190 0.000000 39 H 6.302128 4.959649 4.305822 0.000000 40 H 4.763117 4.300682 4.958828 2.472911 0.000000 41 H 8.210929 8.808418 10.092370 7.334106 5.433734 42 H 11.095613 12.250370 13.925593 11.576200 9.491768 43 H 9.731310 11.175087 13.144381 11.548677 9.238923 44 H 6.034496 7.109503 9.064452 8.308967 6.115175 45 H 4.830484 5.527178 7.346006 6.681139 4.607159 46 H 5.808970 6.878082 8.454571 6.377205 4.041219 47 H 5.372697 6.965367 8.864422 7.543092 5.155820 48 H 6.703285 8.112594 9.924792 8.087685 5.702715 41 42 43 44 45 41 H 0.000000 42 H 4.291289 0.000000 43 H 4.953930 2.522943 0.000000 44 H 4.477061 5.989578 4.533642 0.000000 45 H 4.567112 7.200578 6.087145 1.772236 0.000000 46 H 3.494835 6.393032 6.056473 4.767275 4.408127 47 H 4.896585 6.872470 5.984035 4.909721 4.823195 48 H 3.556775 5.130747 4.542091 4.415795 4.737550 46 47 48 46 H 0.000000 47 H 1.775401 0.000000 48 H 1.774650 1.771091 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2295883 0.0722156 0.0655257 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2350009137 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-53453.chk" B after Tr= 0.000016 0.000007 -0.000011 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40649283. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 202. Iteration 1 A*A^-1 deviation from orthogonality is 2.97D-15 for 1350 735. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 202. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 3148 761. Error on total polarization charges = 0.00935 SCF Done: E(RAPF) = -1794.20712089 A.U. after 4 cycles NFock= 4 Conv=0.25D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000071 0.000000191 0.000000063 2 9 0.000000164 0.000000862 0.000000435 3 9 -0.000000084 0.000000700 0.000000154 4 8 -0.000000072 0.000000159 -0.000000091 5 7 0.000000481 -0.000000161 0.000000514 6 7 0.000000244 -0.000000324 0.000000489 7 7 0.000000535 -0.000000196 0.000000624 8 7 0.000000005 -0.000000148 -0.000000214 9 7 -0.000000421 -0.000001658 -0.000000845 10 6 0.000000442 -0.000000432 0.000000438 11 6 0.000000460 0.000000153 0.000000606 12 6 0.000000371 0.000000257 0.000000339 13 6 0.000000098 0.000000132 0.000000285 14 6 -0.000000067 0.000000325 0.000000032 15 6 -0.000000319 0.000000628 -0.000000192 16 6 -0.000000319 0.000000315 -0.000000084 17 6 -0.000000100 -0.000000096 -0.000000208 18 6 -0.000000202 -0.000000216 -0.000000117 19 6 -0.000000311 -0.000001472 -0.000000687 20 6 -0.000000217 -0.000000529 -0.000000439 21 6 -0.000000205 -0.000000773 -0.000000383 22 6 -0.000000441 -0.000000965 -0.000000458 23 6 -0.000000266 -0.000001151 -0.000000608 24 6 -0.000000326 -0.000000892 -0.000000746 25 6 -0.000000358 -0.000000566 -0.000000518 26 6 0.000000117 0.000000520 0.000000268 27 6 0.000000121 0.000000442 0.000000064 28 6 0.000000026 0.000000815 -0.000000021 29 6 0.000000120 0.000000939 0.000000476 30 6 0.000000250 0.000000969 0.000000473 31 6 0.000000135 0.000000893 0.000000097 32 1 0.000000504 -0.000000661 0.000000507 33 1 0.000000545 0.000000278 0.000000741 34 1 -0.000000087 -0.000000062 -0.000000123 35 1 0.000000066 0.000000596 0.000000180 36 1 -0.000000137 -0.000000182 -0.000000226 37 1 -0.000000097 -0.000000749 -0.000000275 38 1 -0.000000234 -0.000001225 -0.000000486 39 1 -0.000000389 -0.000000962 -0.000000722 40 1 -0.000000287 -0.000000463 -0.000000475 41 1 -0.000000044 0.000000278 0.000000048 42 1 0.000000157 0.000001127 0.000000445 43 1 0.000000315 0.000001166 0.000000589 44 1 0.000000354 0.000000255 0.000000568 45 1 0.000000248 -0.000000024 0.000000298 46 1 -0.000000296 0.000000433 -0.000000330 47 1 -0.000000309 0.000000692 -0.000000306 48 1 -0.000000238 0.000000778 -0.000000180 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001658 RMS 0.000000500 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000336 RMS 0.000000059 Search for a local minimum. Step number 207 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 207 DE= 4.50D-11 DEPred=-1.13D-11 R=-3.99D+00 Trust test=-3.99D+00 RLast= 6.92D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 ITU= -1 -1 -1 0 0 -1 0 -1 -1 -1 0 -1 0 0 0 -1 -1 0 -1 -1 ITU= 0 0 -1 0 0 -1 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 ITU= 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 ITU= -1 -1 0 -1 0 0 -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 0 0 Eigenvalues --- 0.00222 0.00286 0.00302 0.00402 0.00504 Eigenvalues --- 0.00813 0.00948 0.01268 0.01473 0.01637 Eigenvalues --- 0.01795 0.01929 0.02049 0.02068 0.02079 Eigenvalues --- 0.02129 0.02143 0.02154 0.02175 0.02186 Eigenvalues --- 0.02195 0.02202 0.02213 0.02229 0.02234 Eigenvalues --- 0.02255 0.02268 0.02290 0.02305 0.02413 Eigenvalues --- 0.02476 0.02502 0.03123 0.04586 0.04694 Eigenvalues --- 0.04884 0.05088 0.05497 0.05563 0.05582 Eigenvalues --- 0.05801 0.06104 0.06284 0.06627 0.07318 Eigenvalues --- 0.07400 0.08459 0.08638 0.09900 0.12600 Eigenvalues --- 0.15078 0.15507 0.15784 0.15944 0.15959 Eigenvalues --- 0.15994 0.16001 0.16002 0.16011 0.16021 Eigenvalues --- 0.16026 0.16121 0.16191 0.16967 0.18637 Eigenvalues --- 0.19119 0.19349 0.20690 0.21998 0.22062 Eigenvalues --- 0.22355 0.22818 0.23015 0.23409 0.23760 Eigenvalues --- 0.23982 0.24477 0.24678 0.24852 0.24981 Eigenvalues --- 0.25087 0.25173 0.25808 0.26404 0.26583 Eigenvalues --- 0.27226 0.28521 0.29405 0.30088 0.31096 Eigenvalues --- 0.32188 0.33623 0.34445 0.34502 0.34532 Eigenvalues --- 0.34671 0.34741 0.34816 0.34997 0.35354 Eigenvalues --- 0.35415 0.35439 0.35466 0.35496 0.35577 Eigenvalues --- 0.35686 0.35982 0.36126 0.36543 0.37110 Eigenvalues --- 0.39627 0.40892 0.41299 0.42137 0.42340 Eigenvalues --- 0.42872 0.44216 0.45320 0.45568 0.46570 Eigenvalues --- 0.46785 0.46879 0.47225 0.47366 0.47549 Eigenvalues --- 0.47935 0.48504 0.49181 0.51298 0.51475 Eigenvalues --- 0.52637 0.53756 0.54057 0.56218 0.59269 Eigenvalues --- 0.65091 0.67583 1.26679 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 207 206 205 204 203 202 201 200 199 198 RFO step: Lambda=-4.68123372D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.21648127D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002395 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28399 -0.00000 0.00000 -0.00000 -0.00000 3.28399 R2 3.24078 -0.00000 0.00000 -0.00000 -0.00000 3.24078 R3 2.56039 0.00000 0.00000 0.00000 0.00000 2.56040 R4 2.54003 -0.00000 0.00000 -0.00000 -0.00000 2.54003 R5 2.65202 -0.00000 0.00000 -0.00000 -0.00000 2.65202 R6 1.84701 -0.00000 0.00000 -0.00000 -0.00000 1.84701 R7 2.55187 -0.00000 0.00000 -0.00000 -0.00000 2.55187 R8 2.54375 0.00000 0.00000 0.00000 0.00000 2.54376 R9 2.73198 -0.00000 0.00000 -0.00000 -0.00000 2.73198 R10 2.49770 0.00000 0.00000 0.00000 0.00000 2.49770 R11 2.56659 0.00000 0.00000 -0.00000 -0.00000 2.56659 R12 2.49785 -0.00000 0.00000 -0.00000 -0.00000 2.49785 R13 2.46561 0.00000 0.00000 0.00000 0.00000 2.46561 R14 2.60519 0.00000 0.00000 0.00000 0.00000 2.60519 R15 2.19787 0.00000 0.00000 0.00000 0.00000 2.19787 R16 2.04441 0.00000 0.00000 0.00000 0.00000 2.04441 R17 2.04293 -0.00000 0.00000 -0.00000 -0.00000 2.04293 R18 2.93706 0.00000 0.00000 0.00000 0.00000 2.93706 R19 2.06209 -0.00000 0.00000 -0.00000 -0.00000 2.06209 R20 2.06233 -0.00000 0.00000 0.00000 0.00000 2.06233 R21 2.95973 0.00000 0.00000 -0.00000 -0.00000 2.95973 R22 2.88182 0.00000 0.00000 0.00000 0.00000 2.88182 R23 2.89967 0.00000 0.00000 0.00000 0.00000 2.89967 R24 2.84265 -0.00000 0.00000 0.00000 0.00000 2.84265 R25 2.06638 -0.00000 0.00000 -0.00000 -0.00000 2.06638 R26 2.06435 0.00000 0.00000 0.00000 0.00000 2.06435 R27 2.06555 -0.00000 0.00000 -0.00000 -0.00000 2.06555 R28 2.06492 0.00000 0.00000 0.00000 0.00000 2.06492 R29 2.59246 -0.00000 0.00000 0.00000 0.00000 2.59246 R30 2.04197 -0.00000 0.00000 -0.00000 -0.00000 2.04197 R31 2.77702 -0.00000 0.00000 -0.00000 -0.00000 2.77702 R32 2.70086 0.00000 0.00000 0.00000 0.00000 2.70086 R33 2.65142 0.00000 0.00000 0.00000 0.00000 2.65142 R34 2.65026 0.00000 0.00000 -0.00000 -0.00000 2.65026 R35 2.61765 -0.00000 0.00000 -0.00000 -0.00000 2.61765 R36 2.05050 -0.00000 0.00000 -0.00000 -0.00000 2.05050 R37 2.65080 0.00000 0.00000 0.00000 0.00000 2.65080 R38 2.04971 0.00000 0.00000 0.00000 0.00000 2.04971 R39 2.64891 0.00000 0.00000 0.00000 0.00000 2.64891 R40 2.61958 0.00000 0.00000 0.00000 0.00000 2.61958 R41 2.04993 0.00000 0.00000 0.00000 0.00000 2.04993 R42 2.04882 -0.00000 0.00000 -0.00000 -0.00000 2.04882 R43 2.63789 0.00000 0.00000 0.00000 0.00000 2.63789 R44 2.63943 0.00000 0.00000 0.00000 0.00000 2.63943 R45 2.62049 0.00000 0.00000 0.00000 0.00000 2.62049 R46 2.04610 0.00000 0.00000 0.00000 0.00000 2.04610 R47 2.61997 -0.00000 0.00000 -0.00000 -0.00000 2.61997 R48 2.62934 -0.00000 0.00000 -0.00000 -0.00000 2.62934 R49 2.04877 -0.00000 0.00000 -0.00000 -0.00000 2.04877 R50 2.61846 -0.00000 0.00000 -0.00000 -0.00000 2.61846 R51 2.04931 -0.00000 0.00000 -0.00000 -0.00000 2.04931 A1 1.56409 0.00000 0.00000 0.00000 0.00000 1.56409 A2 1.85758 -0.00000 0.00000 -0.00000 -0.00000 1.85758 A3 1.91338 0.00000 0.00000 0.00000 0.00000 1.91338 A4 2.11061 -0.00000 0.00000 -0.00000 -0.00000 2.11061 A5 2.25878 -0.00000 0.00000 -0.00000 -0.00000 2.25878 A6 1.78734 -0.00000 0.00000 -0.00000 -0.00000 1.78733 A7 1.78476 -0.00000 0.00000 0.00000 0.00000 1.78476 A8 1.96107 -0.00000 0.00000 0.00000 0.00000 1.96107 A9 2.01072 0.00000 0.00000 0.00000 0.00000 2.01072 A10 2.12132 -0.00000 0.00000 -0.00000 -0.00000 2.12132 A11 2.15113 -0.00000 0.00000 0.00000 0.00000 2.15113 A12 1.92858 -0.00000 0.00000 -0.00000 -0.00000 1.92858 A13 2.14607 0.00000 0.00000 0.00000 0.00000 2.14607 A14 2.20848 0.00000 0.00000 0.00000 0.00000 2.20848 A15 1.96939 -0.00000 0.00000 -0.00000 -0.00000 1.96939 A16 1.89858 0.00000 0.00000 0.00000 0.00000 1.89858 A17 1.85784 0.00000 0.00000 -0.00000 -0.00000 1.85784 A18 1.92835 0.00000 0.00000 0.00000 0.00000 1.92835 A19 1.91199 0.00000 0.00000 -0.00000 -0.00000 1.91199 A20 1.89515 -0.00000 0.00000 -0.00000 -0.00000 1.89515 A21 1.91794 -0.00000 0.00000 -0.00000 -0.00000 1.91794 A22 1.92584 -0.00000 0.00000 0.00000 0.00000 1.92584 A23 1.87165 -0.00000 0.00000 -0.00000 -0.00000 1.87164 A24 1.90699 0.00000 0.00000 0.00000 0.00000 1.90699 A25 1.91502 0.00000 0.00000 0.00000 0.00000 1.91502 A26 1.92623 -0.00000 0.00000 0.00000 0.00000 1.92623 A27 1.94689 -0.00000 0.00000 -0.00000 -0.00000 1.94689 A28 1.92833 0.00000 0.00000 0.00000 0.00000 1.92833 A29 1.88421 0.00000 0.00000 -0.00000 -0.00000 1.88421 A30 1.91082 -0.00000 0.00000 -0.00000 -0.00000 1.91082 A31 1.90224 0.00000 0.00000 0.00000 0.00000 1.90224 A32 1.89015 -0.00000 0.00000 -0.00000 -0.00000 1.89015 A33 1.92431 -0.00000 0.00000 -0.00000 -0.00000 1.92431 A34 1.92629 0.00000 0.00000 0.00000 0.00000 1.92629 A35 1.93095 0.00000 0.00000 0.00000 0.00000 1.93096 A36 1.89643 -0.00000 0.00000 -0.00000 -0.00000 1.89643 A37 1.89567 -0.00000 0.00000 -0.00000 -0.00000 1.89567 A38 1.88930 -0.00000 0.00000 -0.00000 -0.00000 1.88930 A39 1.98177 -0.00000 0.00000 -0.00000 -0.00000 1.98177 A40 2.14274 0.00000 0.00000 0.00000 0.00000 2.14274 A41 2.15838 -0.00000 0.00000 -0.00000 -0.00000 2.15838 A42 1.92822 0.00000 0.00000 0.00000 0.00000 1.92822 A43 2.10590 -0.00000 0.00000 -0.00000 -0.00000 2.10590 A44 2.24879 0.00000 0.00000 0.00000 0.00000 2.24879 A45 1.98955 0.00000 0.00000 -0.00000 -0.00000 1.98955 A46 2.08860 -0.00000 0.00000 -0.00000 -0.00000 2.08860 A47 2.20493 0.00000 0.00000 0.00000 0.00000 2.20493 A48 2.11548 -0.00000 0.00000 -0.00000 -0.00000 2.11548 A49 2.09345 0.00000 0.00000 0.00000 0.00000 2.09345 A50 2.07426 0.00000 0.00000 -0.00000 -0.00000 2.07426 A51 2.10897 0.00000 0.00000 0.00000 0.00000 2.10897 A52 2.09847 0.00000 0.00000 0.00000 0.00000 2.09847 A53 2.07560 -0.00000 0.00000 -0.00000 -0.00000 2.07560 A54 2.09063 -0.00000 0.00000 0.00000 0.00000 2.09063 A55 2.09951 0.00000 0.00000 -0.00000 -0.00000 2.09951 A56 2.09301 0.00000 0.00000 0.00000 0.00000 2.09301 A57 2.09417 0.00000 0.00000 0.00000 0.00000 2.09417 A58 2.09597 0.00000 0.00000 0.00000 0.00000 2.09597 A59 2.09304 -0.00000 0.00000 -0.00000 -0.00000 2.09304 A60 2.09057 -0.00000 0.00000 0.00000 0.00000 2.09057 A61 2.09303 0.00000 0.00000 0.00000 0.00000 2.09303 A62 2.09958 0.00000 0.00000 -0.00000 -0.00000 2.09958 A63 2.10886 0.00000 0.00000 0.00000 0.00000 2.10886 A64 2.08274 0.00000 0.00000 0.00000 0.00000 2.08274 A65 2.09156 -0.00000 0.00000 -0.00000 -0.00000 2.09156 A66 2.09976 -0.00000 0.00000 -0.00000 -0.00000 2.09976 A67 2.14152 0.00000 0.00000 0.00000 0.00000 2.14152 A68 2.04182 -0.00000 0.00000 -0.00000 -0.00000 2.04182 A69 2.09510 0.00000 0.00000 0.00000 0.00000 2.09510 A70 2.08655 -0.00000 0.00000 -0.00000 -0.00000 2.08655 A71 2.10154 0.00000 0.00000 0.00000 0.00000 2.10154 A72 2.07013 -0.00000 0.00000 -0.00000 -0.00000 2.07013 A73 2.07623 0.00000 0.00000 0.00000 0.00000 2.07623 A74 2.13682 -0.00000 0.00000 -0.00000 -0.00000 2.13682 A75 2.06226 0.00000 0.00000 0.00000 0.00000 2.06226 A76 2.10090 -0.00000 0.00000 -0.00000 -0.00000 2.10090 A77 2.12003 -0.00000 0.00000 -0.00000 -0.00000 2.12003 A78 2.08259 0.00000 0.00000 0.00000 0.00000 2.08259 A79 2.11945 -0.00000 0.00000 -0.00000 -0.00000 2.11945 A80 2.08114 -0.00000 0.00000 0.00000 0.00000 2.08114 A81 2.08334 0.00000 0.00000 0.00000 0.00000 2.08334 A82 2.05206 -0.00000 0.00000 -0.00000 -0.00000 2.05206 A83 2.14778 -0.00000 0.00000 -0.00000 -0.00000 2.14778 A84 3.14103 -0.00000 0.00000 -0.00000 -0.00000 3.14103 A85 3.14245 -0.00000 0.00000 -0.00000 -0.00000 3.14245 D1 0.00082 -0.00000 0.00000 -0.00000 -0.00000 0.00082 D2 3.11687 -0.00000 0.00000 -0.00000 -0.00000 3.11686 D3 0.00676 0.00000 0.00000 0.00000 0.00000 0.00676 D4 -3.11186 0.00000 0.00000 -0.00000 -0.00000 -3.11186 D5 1.27053 0.00000 0.00000 -0.00000 -0.00000 1.27053 D6 -0.83348 -0.00000 0.00000 -0.00000 -0.00000 -0.83348 D7 -2.93207 0.00000 0.00000 -0.00000 -0.00000 -2.93207 D8 0.00187 -0.00000 0.00000 -0.00000 -0.00000 0.00186 D9 3.11518 -0.00000 0.00000 -0.00000 -0.00000 3.11518 D10 -0.00285 0.00000 0.00000 0.00000 0.00000 -0.00285 D11 -3.13384 0.00000 0.00000 0.00000 0.00000 -3.13384 D12 -3.11304 0.00000 0.00000 0.00000 0.00000 -3.11304 D13 0.03915 0.00000 0.00000 0.00000 0.00000 0.03915 D14 -1.56341 0.00000 0.00000 -0.00000 -0.00000 -1.56341 D15 2.57340 -0.00000 0.00000 -0.00000 -0.00000 2.57340 D16 0.53431 -0.00000 0.00000 -0.00000 -0.00000 0.53431 D17 1.54370 0.00000 0.00000 -0.00000 -0.00000 1.54370 D18 -0.60267 -0.00000 0.00000 -0.00001 -0.00001 -0.60268 D19 -2.64176 -0.00000 0.00000 -0.00001 -0.00001 -2.64177 D20 -0.00034 0.00000 0.00000 0.00000 0.00000 -0.00034 D21 3.13367 0.00000 0.00000 0.00000 0.00000 3.13368 D22 -0.00129 -0.00000 0.00000 -0.00000 -0.00000 -0.00129 D23 -3.13516 -0.00000 0.00000 -0.00000 -0.00000 -3.13516 D24 0.00243 -0.00000 0.00000 -0.00000 -0.00000 0.00243 D25 3.13295 0.00000 0.00000 0.00000 0.00000 3.13295 D26 -0.00822 0.00000 0.00000 -0.00000 -0.00000 -0.00822 D27 -3.12400 0.00000 0.00000 0.00000 0.00000 -3.12400 D28 0.01375 0.00000 0.00000 0.00000 0.00000 0.01375 D29 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0.00000 0.00000 0.01275 D103 0.00008 0.00000 0.00000 0.00000 0.00000 0.00008 D104 3.14111 0.00000 0.00000 0.00000 0.00000 3.14111 D105 -0.01083 -0.00000 0.00000 -0.00000 -0.00000 -0.01083 D106 3.12856 -0.00000 0.00000 -0.00000 -0.00000 3.12856 D107 -3.13885 -0.00000 0.00000 -0.00000 -0.00000 -3.13886 D108 0.00054 -0.00000 0.00000 -0.00000 -0.00000 0.00054 D109 3.14109 0.00000 0.00000 -0.00000 -0.00000 3.14109 D110 -0.00063 0.00000 0.00000 -0.00000 -0.00000 -0.00063 D111 0.00006 0.00000 0.00000 0.00000 0.00000 0.00006 D112 3.14153 -0.00000 0.00000 0.00000 0.00000 3.14153 D113 -3.14116 -0.00000 0.00000 -0.00000 -0.00000 -3.14116 D114 0.00016 -0.00000 0.00000 -0.00000 -0.00000 0.00016 D115 0.00055 -0.00000 0.00000 -0.00000 -0.00000 0.00055 D116 -3.14131 -0.00000 0.00000 -0.00000 -0.00000 -3.14131 D117 0.00006 0.00000 0.00000 0.00000 0.00000 0.00006 D118 -3.14080 0.00000 0.00000 0.00000 0.00000 -3.14080 D119 -3.14126 -0.00000 0.00000 0.00000 0.00000 -3.14126 D120 0.00106 -0.00000 0.00000 0.00000 0.00000 0.00106 D121 3.13882 0.00000 0.00000 0.00000 0.00000 3.13882 D122 -0.00061 0.00000 0.00000 0.00000 0.00000 -0.00061 D123 -0.00349 0.00000 0.00000 0.00000 0.00000 -0.00349 D124 3.14026 0.00000 0.00000 0.00000 0.00000 3.14026 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000154 0.000006 NO RMS Displacement 0.000024 0.000004 NO Predicted change in Energy=-1.227628D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965005 7.977807 6.696180 2 9 0 -2.000555 10.814035 2.790445 3 9 0 2.384593 9.355874 -0.047430 4 8 0 1.084285 8.430108 4.473324 5 7 0 1.112234 11.209731 5.093614 6 7 0 2.117110 10.937277 5.953587 7 7 0 2.694599 12.634670 4.573017 8 7 0 -0.488045 7.380429 6.491699 9 7 0 3.764725 4.202468 11.976111 10 6 0 3.038855 11.816498 5.600997 11 6 0 1.474418 12.219245 4.280176 12 6 0 -0.110568 10.438700 5.111384 13 6 0 -0.053999 9.196426 4.179094 14 6 0 -1.351653 8.342117 4.377332 15 6 0 -1.365907 7.116378 3.454369 16 6 0 -1.473553 7.894172 5.808172 17 6 0 -2.183211 7.277921 8.052648 18 6 0 -0.863215 7.031636 7.771603 19 6 0 2.980869 4.684905 11.265097 20 6 0 0.124510 6.436284 8.682369 21 6 0 -0.109844 6.366560 10.063973 22 6 0 0.820460 5.791100 10.913779 23 6 0 2.016713 5.277021 10.391875 24 6 0 2.266429 5.348594 9.014410 25 6 0 1.326446 5.923439 8.173222 26 6 0 0.067773 9.647529 2.727445 27 6 0 1.184456 9.289982 1.969985 28 6 0 1.297013 9.716447 0.655300 29 6 0 0.330568 10.498859 0.042114 30 6 0 -0.788109 10.862855 0.785096 31 6 0 -0.898399 10.436319 2.098821 32 1 0 3.991816 11.872388 6.110068 33 1 0 0.826378 12.616672 3.511536 34 1 0 0.907644 7.989445 5.327673 35 1 0 -2.211412 8.975230 4.141368 36 1 0 -2.733404 7.070025 8.959114 37 1 0 -1.019837 6.780950 10.485378 38 1 0 0.631566 5.744511 11.980850 39 1 0 3.191768 4.951530 8.610887 40 1 0 1.515264 5.972362 7.106721 41 1 0 1.959306 8.679500 2.416378 42 1 0 0.452556 10.813419 -0.988216 43 1 0 -1.576566 11.472911 0.358251 44 1 0 -0.940311 11.089424 4.830622 45 1 0 -0.256495 10.114574 6.143208 46 1 0 -0.483925 6.497377 3.634078 47 1 0 -2.259252 6.513441 3.636411 48 1 0 -1.368447 7.423869 2.405821 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.922308 0.000000 3 F 8.717428 5.423033 0.000000 4 O 4.641381 4.246343 4.794274 0.000000 5 N 5.444027 3.892380 5.611241 2.848130 0.000000 6 N 5.927715 5.193826 6.211649 3.089305 1.350393 7 N 7.630551 5.341980 5.674076 4.503487 2.192111 8 N 2.556170 5.270353 7.410441 2.765481 4.379393 9 N 9.349873 12.701486 13.154007 9.019396 10.173800 10 C 7.209807 5.856603 6.195761 4.069352 2.082660 11 C 6.598132 4.033529 5.268348 3.814062 1.346097 12 C 4.088445 3.016569 5.831955 2.422651 1.445700 13 C 4.036671 2.886882 4.882178 1.403391 2.499969 14 C 2.848277 3.008266 5.879265 2.439416 3.847988 15 C 3.715981 3.810018 5.598588 2.961013 5.058047 16 C 1.737810 4.232022 7.163096 2.934549 4.264952 17 C 1.714949 6.342574 9.528588 4.981528 5.922412 18 C 2.543481 6.357045 8.779956 4.077637 5.341395 19 C 8.189727 11.584496 12.253439 7.984469 9.173459 20 C 3.983259 7.641687 9.478469 4.755267 6.053144 21 C 4.700010 8.732642 10.835067 6.077790 7.046577 22 C 6.074502 9.958743 11.631949 6.965158 7.957450 23 C 6.765347 10.226373 11.213896 6.770570 8.005417 24 C 6.297211 9.317508 9.909047 5.613792 7.145470 25 C 4.981831 7.997572 8.971087 4.475631 6.121663 26 C 5.266552 2.375434 3.626658 2.358708 3.021610 27 C 6.424698 3.624940 2.348326 2.648796 3.667112 28 C 7.594729 4.078909 1.344125 4.034505 4.686435 29 C 7.841753 3.617567 2.352329 4.948075 5.160814 30 C 6.928440 2.343892 3.609727 4.798660 4.721753 31 C 5.608106 1.354903 4.068389 3.687030 3.689119 32 H 7.994289 6.931705 6.843303 4.793951 3.124786 33 H 6.784955 3.429435 5.072187 4.303356 2.136391 34 H 4.107355 4.782621 5.739359 0.977393 3.235256 35 H 2.844261 2.291432 6.230103 3.356929 4.116600 36 H 2.449199 7.253079 10.608338 6.045402 6.846034 37 H 4.424270 8.742973 11.364877 6.579654 7.295954 38 H 6.771313 10.820891 12.680480 7.986259 8.805322 39 H 7.122522 9.757394 9.747627 5.801846 7.474005 40 H 4.925766 7.377874 7.961517 3.627814 5.625394 41 H 6.561853 4.514052 2.590116 2.249196 3.779841 42 H 8.875266 4.505112 2.596590 5.992301 6.130326 43 H 7.369726 2.555279 4.509679 5.768241 5.451842 44 H 4.154739 2.315660 6.152688 3.361341 2.072819 45 H 3.493935 3.843438 6.773107 2.724634 2.043143 46 H 4.209977 4.652464 5.472924 2.626608 5.185003 47 H 3.464772 4.390637 6.573842 3.943764 5.962005 48 H 4.611185 3.469975 4.882253 3.361991 5.264102 6 7 8 9 10 6 N 0.000000 7 N 2.262876 0.000000 8 N 4.441573 6.435651 0.000000 9 N 9.183849 11.271778 7.633103 0.000000 10 C 1.321727 1.358182 5.736818 9.957028 0.000000 11 C 2.203814 1.321808 5.670647 11.346437 2.086681 12 C 2.433194 3.602927 3.376504 10.051515 3.472307 13 C 3.300470 4.419445 2.972269 10.015775 4.295618 14 C 4.609962 5.902242 2.478146 10.052634 5.731077 15 C 5.742540 6.941947 3.172655 10.365054 6.789777 16 C 4.708980 6.432062 1.304747 8.894476 5.982423 17 C 6.024094 8.037139 2.306654 7.760794 7.340248 18 C 5.238469 7.367698 1.378609 6.862937 6.544661 19 C 8.249265 10.395414 6.487260 1.163064 9.107415 20 C 5.628112 7.868425 2.462858 5.393499 6.850909 21 C 6.538047 8.792309 3.732574 4.832375 7.715846 22 C 7.264155 9.515887 4.877801 3.510128 8.333808 23 C 7.193537 9.404979 5.090139 2.592299 8.170804 24 C 6.373721 8.543782 4.252006 3.511433 7.354034 25 C 5.539901 7.737825 2.871014 4.834140 6.654084 26 C 4.033760 4.385129 4.429253 11.351386 4.667874 27 C 4.410499 4.499249 5.185513 11.517948 4.796491 28 C 5.498620 5.081120 6.535057 12.831770 5.648376 29 C 6.191078 5.538901 7.210539 13.923299 6.322355 30 C 5.929513 5.442144 6.691983 13.795936 6.224788 31 C 4.919703 4.885083 5.366958 12.576426 5.447211 32 H 2.100819 2.150900 6.355509 9.658659 1.081856 33 H 3.232641 2.148794 6.166629 12.291531 3.146614 34 H 3.247197 5.033967 1.916718 8.167364 4.388975 35 H 5.086244 6.135696 3.322264 10.948821 6.145619 36 H 6.893209 8.925600 3.350541 7.716919 8.192980 37 H 6.903088 9.111481 4.073285 5.635858 8.104746 38 H 8.093180 10.325036 5.836140 3.492078 9.130531 39 H 6.636664 8.693803 4.891987 3.494869 7.497373 40 H 5.132477 7.224737 2.524708 5.648324 6.224344 41 H 4.199322 4.564550 4.928017 10.709427 4.598693 42 H 7.139657 6.266660 8.283675 14.924774 7.149324 43 H 6.725915 6.112021 7.453353 14.709296 6.993322 44 H 3.260678 3.958120 4.089054 10.982966 4.117751 45 H 2.519285 4.186327 2.765974 9.227457 3.748315 46 H 5.644309 6.975026 2.990953 9.638835 6.676212 47 H 6.640194 7.930152 3.470089 10.544169 7.749320 48 H 6.089318 6.953958 4.179880 11.327724 6.994902 11 12 13 14 15 11 C 0.000000 12 C 2.524565 0.000000 13 C 3.388763 1.554224 0.000000 14 C 4.798775 2.544560 1.566221 0.000000 15 C 5.898191 3.919107 2.563772 1.534438 0.000000 16 C 5.452666 2.969489 2.522874 1.504267 2.481318 17 C 7.212938 4.789301 4.818571 3.915603 4.673141 18 C 6.675768 4.387634 4.271682 3.671104 4.347228 19 C 10.383872 8.973925 8.931723 8.921168 9.263584 20 C 7.392171 5.369034 5.284859 4.934025 5.478673 21 C 8.379506 6.411744 6.530166 6.146772 6.769548 22 C 9.260313 7.492315 7.597164 7.345127 7.885389 23 C 9.265064 7.684519 7.632053 7.544231 7.934377 24 C 8.381295 6.840535 6.600794 6.599560 6.872626 25 C 7.403707 5.641582 5.345197 5.237461 5.562323 26 C 3.317129 2.518118 1.524994 2.537912 2.998430 27 C 3.741877 3.586785 2.534301 3.622929 3.665011 28 C 4.408537 4.728596 3.809564 4.770508 4.656855 29 C 4.714795 5.088784 4.354173 5.125965 5.095359 30 C 4.378859 4.399515 3.851639 4.424461 4.636265 31 C 3.683395 3.113876 2.564738 3.127737 3.616363 32 H 3.131471 4.458967 5.220925 6.634595 7.640521 33 H 1.081069 2.860235 3.594271 4.874961 5.921369 34 H 4.394279 2.661276 1.923745 2.476277 3.072548 35 H 4.912051 2.737923 2.169051 1.093480 2.154571 36 H 8.130971 5.747370 5.877872 4.951785 5.672249 37 H 8.619797 6.563971 6.821773 6.313126 7.047507 38 H 10.096185 8.353187 8.558803 8.276122 8.864129 39 H 8.632730 7.298012 6.942257 7.075432 7.214475 40 H 6.856717 5.154888 4.629058 4.613514 4.790573 41 H 4.029722 3.826515 2.725395 3.862851 3.818091 42 H 5.547658 6.136989 5.438046 6.176699 6.059000 43 H 5.024641 5.080455 4.701004 5.099556 5.348804 44 H 2.722205 1.091211 2.189402 2.814671 4.226144 45 H 3.300998 1.091336 2.177555 2.731171 4.177299 46 H 6.082132 4.225620 2.786888 2.169895 1.092406 47 H 6.849155 4.711693 3.515118 2.171810 1.093040 48 H 5.881388 4.241644 2.830941 2.174930 1.092708 16 17 18 19 20 16 C 0.000000 17 C 2.433321 0.000000 18 C 2.229695 1.371871 0.000000 19 C 7.740755 6.611451 5.699879 0.000000 20 C 3.597256 2.535839 1.469538 4.230437 0.000000 21 C 4.722832 3.029003 2.502969 3.717952 1.403073 22 C 5.979349 4.406670 3.774514 2.452439 2.424829 23 C 6.327856 5.207201 4.270654 1.429236 2.801202 24 C 5.545033 4.944349 3.764555 2.452855 2.425106 25 C 4.161399 3.763888 2.486768 3.718974 1.402459 26 C 3.865337 6.248180 5.757879 10.295885 6.765828 27 C 4.872882 7.237980 6.553766 10.527722 7.370425 28 C 6.127709 8.531068 7.906742 11.862528 8.750318 29 C 6.579261 8.992340 8.555218 12.914391 9.549920 30 C 5.874879 8.222856 7.968385 12.735881 9.099138 31 C 4.533498 6.861070 6.616160 11.495569 7.771083 32 H 6.766654 7.938117 7.054425 8.902598 7.150106 33 H 5.732907 7.627685 7.224647 11.299224 8.088716 34 H 2.431061 4.181524 3.166408 7.104312 3.778835 35 H 2.119283 4.263773 4.332874 9.803784 5.702935 36 H 3.492116 1.080562 2.215685 6.607516 2.940390 37 H 4.829221 2.742005 2.729825 4.583341 2.163138 38 H 6.866914 5.070018 4.648529 2.674751 3.408171 39 H 6.187048 5.883377 4.634019 2.675892 3.408471 40 H 3.783200 4.034597 2.687246 4.593216 2.152228 41 H 4.889328 7.133891 6.273796 9.762182 6.903704 42 H 7.643480 10.059037 9.631592 13.931788 10.620128 43 H 6.520708 8.784629 8.671308 13.631087 9.876852 44 H 3.383724 5.143326 5.012081 9.889185 6.133638 45 H 2.554147 3.924894 3.538967 8.136066 4.485791 46 H 2.767144 4.797977 4.189082 8.574514 5.085191 47 H 2.690779 4.482562 4.395141 9.433942 5.581216 48 H 3.436310 5.707171 5.403770 10.242326 6.526814 21 22 23 24 25 21 C 0.000000 22 C 1.385203 0.000000 23 C 2.411816 1.402741 0.000000 24 C 2.790073 2.427806 1.401745 0.000000 25 C 2.415414 2.790016 2.411793 1.386223 0.000000 26 C 8.038716 9.080454 9.035662 7.927223 6.716367 27 C 8.702542 9.610729 9.366148 8.144270 7.059314 28 C 10.085838 10.994173 10.725081 9.481173 8.420625 29 C 10.849309 11.857322 11.714445 10.524965 9.383025 30 C 10.333163 11.441171 11.461185 10.366238 9.135293 31 C 8.979333 10.111183 10.192693 9.150217 7.887609 32 H 7.922823 8.373482 8.107636 7.346568 6.837455 33 H 9.103562 10.068846 10.130470 9.229319 8.171949 34 H 5.108970 6.003740 5.850933 4.734176 3.541317 35 H 6.804337 8.074434 8.403727 7.546529 6.171363 36 H 2.932345 4.252800 5.275536 5.288168 4.291232 37 H 1.085076 2.133078 3.389864 3.874911 3.403885 38 H 2.147335 1.084662 2.159171 3.410175 3.874649 39 H 3.874843 3.410468 2.158384 1.084778 2.148391 40 H 3.397309 3.874184 3.395171 2.143039 1.084191 41 H 8.253289 9.046858 8.671142 7.397519 6.413862 42 H 11.926513 12.923487 12.751657 11.541533 10.421493 43 H 11.064680 12.224888 12.327786 11.278518 10.014884 44 H 7.098104 8.256958 8.570621 7.793869 6.557329 45 H 5.426004 6.527680 6.827925 6.109298 4.918564 46 H 6.442096 7.429286 7.308234 6.150783 4.920435 47 H 6.779018 7.935143 8.090050 7.124713 5.812744 48 H 7.832578 8.935468 8.935621 7.822567 6.540386 26 27 28 29 30 26 C 0.000000 27 C 1.395911 0.000000 28 C 2.410305 1.386701 0.000000 29 C 2.829280 2.430473 1.386428 0.000000 30 C 2.445868 2.787276 2.383030 1.391386 0.000000 31 C 1.396728 2.380961 2.724299 2.396730 1.385629 32 H 5.638284 5.629421 6.454808 7.218822 7.226491 33 H 3.163240 3.683947 4.097669 4.094857 3.621591 34 H 3.196218 3.611383 4.996520 5.879397 5.636228 35 H 2.765113 4.043006 5.001112 5.058358 4.105299 36 H 7.302316 8.314190 9.602143 10.032831 9.218692 37 H 8.341804 9.146915 10.517384 11.167282 10.526685 38 H 10.058673 10.634541 12.020282 12.854098 12.391845 39 H 8.150254 8.182484 9.464983 10.601094 10.584242 40 H 5.897469 6.123895 7.462348 8.473567 8.317775 41 H 2.147496 1.082750 2.148322 3.405875 3.869937 42 H 3.913246 3.406977 2.148860 1.084163 2.164793 43 H 3.413056 3.871190 3.380956 2.164689 1.084449 44 H 2.742015 3.991976 4.931937 4.989360 4.054723 45 H 3.462761 4.491334 5.717432 6.141308 5.436166 46 H 3.324126 3.653949 4.733632 5.438516 5.221745 47 H 4.007964 4.727079 5.638554 5.959001 5.404781 48 H 2.666615 3.192122 3.927457 4.234303 3.845798 31 32 33 34 35 31 C 0.000000 32 H 6.485878 0.000000 33 H 3.118423 4.162490 0.000000 34 H 4.435592 5.020110 4.971538 0.000000 35 H 2.833864 7.123858 4.783823 3.479599 0.000000 36 H 7.858931 8.741186 8.550640 5.223976 5.207010 37 H 9.149362 8.377514 9.278935 5.637159 6.817711 38 H 11.045740 9.127335 10.908429 7.027141 8.943017 39 H 9.445602 7.402192 9.505412 5.022514 8.084623 40 H 7.129639 6.475873 7.585959 2.757324 5.630155 41 H 3.369531 5.288571 4.240781 3.171404 4.523045 42 H 3.390734 8.002088 4.862020 6.933425 6.065335 43 H 2.136356 8.015602 4.126202 6.557514 4.577490 44 H 2.809100 5.155181 2.682101 3.643058 2.561364 45 H 4.107631 4.597734 3.789301 2.556657 3.021121 46 H 4.247832 7.419807 6.259208 2.651603 3.062893 47 H 4.427762 8.597276 6.840039 3.881777 2.513499 48 H 3.064319 7.889436 5.745004 3.746691 2.475770 36 37 38 39 40 36 H 0.000000 37 H 2.312868 0.000000 38 H 4.712844 2.457188 0.000000 39 H 6.302138 4.959648 4.305822 0.000000 40 H 4.763129 4.300683 4.958828 2.472909 0.000000 41 H 8.210927 8.808436 10.092382 7.334075 5.433699 42 H 11.095616 12.250392 13.925607 11.576173 9.491742 43 H 9.731316 11.175113 13.144399 11.548655 9.238901 44 H 6.034500 7.109539 9.064472 8.308924 6.115128 45 H 4.830495 5.527222 7.346031 6.681092 4.607104 46 H 5.808966 6.878076 8.454569 6.377224 4.041243 47 H 5.372688 6.965347 8.864409 7.543116 5.155850 48 H 6.703280 8.112590 9.924791 8.087698 5.702729 41 42 43 44 45 41 H 0.000000 42 H 4.291290 0.000000 43 H 4.953930 2.522942 0.000000 44 H 4.477062 5.989585 4.533651 0.000000 45 H 4.567108 7.200579 6.087150 1.772235 0.000000 46 H 3.494829 6.393028 6.056472 4.767275 4.408127 47 H 4.896583 6.872472 5.984040 4.909722 4.823197 48 H 3.556777 5.130749 4.542092 4.415797 4.737552 46 47 48 46 H 0.000000 47 H 1.775401 0.000000 48 H 1.774650 1.771091 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2295882 0.0722157 0.0655256 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2351515404 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-53453.chk" B after Tr= -0.000016 -0.000008 0.000012 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40649283. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 3317. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 2458 1406. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 3317. Iteration 1 A^-1*A deviation from orthogonality is 3.77D-15 for 2458 1406. Error on total polarization charges = 0.00935 SCF Done: E(RAPF) = -1794.20712089 A.U. after 3 cycles NFock= 3 Conv=0.72D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000182 0.000000315 -0.000000099 2 9 0.000000390 0.000000742 0.000000481 3 9 0.000000059 0.000000685 0.000000005 4 8 -0.000000027 -0.000000011 0.000000024 5 7 0.000000208 0.000000109 0.000000364 6 7 0.000000505 -0.000000379 0.000000319 7 7 0.000000548 -0.000000195 0.000000741 8 7 -0.000000279 -0.000000006 -0.000000095 9 7 -0.000000497 -0.000001628 -0.000000912 10 6 0.000000524 -0.000000347 0.000000575 11 6 0.000000567 -0.000000036 0.000000651 12 6 0.000000130 -0.000000037 0.000000357 13 6 0.000000039 0.000000466 -0.000000101 14 6 -0.000000033 0.000000555 -0.000000026 15 6 -0.000000183 0.000000575 -0.000000233 16 6 0.000000139 0.000000082 -0.000000063 17 6 -0.000000093 -0.000000122 -0.000000112 18 6 -0.000000049 -0.000000288 -0.000000352 19 6 -0.000000270 -0.000001483 -0.000000640 20 6 -0.000000219 -0.000000556 -0.000000316 21 6 -0.000000175 -0.000000735 -0.000000417 22 6 -0.000000159 -0.000001074 -0.000000505 23 6 -0.000000470 -0.000001046 -0.000000717 24 6 -0.000000387 -0.000000912 -0.000000630 25 6 -0.000000277 -0.000000671 -0.000000454 26 6 0.000000114 0.000000530 0.000000065 27 6 -0.000000185 0.000000599 0.000000234 28 6 0.000000095 0.000000574 0.000000495 29 6 0.000000186 0.000001011 0.000000157 30 6 0.000000091 0.000001052 0.000000464 31 6 0.000000255 0.000000599 0.000000787 32 1 0.000000469 -0.000000615 0.000000498 33 1 0.000000525 0.000000270 0.000000718 34 1 -0.000000067 -0.000000056 -0.000000095 35 1 0.000000001 0.000000591 0.000000122 36 1 -0.000000101 -0.000000201 -0.000000122 37 1 -0.000000131 -0.000000667 -0.000000271 38 1 -0.000000204 -0.000001201 -0.000000497 39 1 -0.000000438 -0.000000990 -0.000000698 40 1 -0.000000346 -0.000000466 -0.000000490 41 1 -0.000000088 0.000000368 -0.000000101 42 1 0.000000157 0.000001159 0.000000335 43 1 0.000000238 0.000001218 0.000000549 44 1 0.000000355 0.000000329 0.000000425 45 1 0.000000242 -0.000000047 0.000000315 46 1 -0.000000382 0.000000455 -0.000000353 47 1 -0.000000361 0.000000693 -0.000000277 48 1 -0.000000235 0.000000792 -0.000000106 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001628 RMS 0.000000503 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000417 RMS 0.000000069 Search for a local minimum. Step number 208 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 208 DE= 1.05D-11 DEPred=-1.23D-11 R=-8.52D-01 Trust test=-8.52D-01 RLast= 7.21D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 ITU= 0 -1 -1 -1 0 0 -1 0 -1 -1 -1 0 -1 0 0 0 -1 -1 0 -1 ITU= -1 0 0 -1 0 0 -1 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 0 ITU= -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 ITU= -1 -1 -1 0 -1 0 0 -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 0 Eigenvalues --- 0.00222 0.00286 0.00302 0.00402 0.00504 Eigenvalues --- 0.00813 0.00948 0.01268 0.01473 0.01637 Eigenvalues --- 0.01795 0.01929 0.02049 0.02068 0.02079 Eigenvalues --- 0.02129 0.02143 0.02154 0.02175 0.02186 Eigenvalues --- 0.02195 0.02202 0.02213 0.02229 0.02234 Eigenvalues --- 0.02255 0.02268 0.02290 0.02305 0.02413 Eigenvalues --- 0.02476 0.02502 0.03123 0.04586 0.04694 Eigenvalues --- 0.04884 0.05088 0.05497 0.05563 0.05582 Eigenvalues --- 0.05801 0.06104 0.06284 0.06627 0.07318 Eigenvalues --- 0.07400 0.08459 0.08638 0.09900 0.12600 Eigenvalues --- 0.15078 0.15507 0.15784 0.15944 0.15959 Eigenvalues --- 0.15994 0.16001 0.16002 0.16011 0.16021 Eigenvalues --- 0.16026 0.16121 0.16191 0.16967 0.18637 Eigenvalues --- 0.19119 0.19349 0.20690 0.21998 0.22062 Eigenvalues --- 0.22355 0.22818 0.23015 0.23409 0.23760 Eigenvalues --- 0.23982 0.24477 0.24678 0.24852 0.24981 Eigenvalues --- 0.25087 0.25173 0.25808 0.26404 0.26583 Eigenvalues --- 0.27226 0.28521 0.29405 0.30088 0.31096 Eigenvalues --- 0.32188 0.33623 0.34445 0.34502 0.34532 Eigenvalues --- 0.34671 0.34741 0.34816 0.34997 0.35354 Eigenvalues --- 0.35415 0.35439 0.35466 0.35496 0.35577 Eigenvalues --- 0.35686 0.35982 0.36126 0.36543 0.37110 Eigenvalues --- 0.39627 0.40892 0.41299 0.42137 0.42340 Eigenvalues --- 0.42872 0.44216 0.45320 0.45568 0.46570 Eigenvalues --- 0.46785 0.46879 0.47225 0.47366 0.47549 Eigenvalues --- 0.47935 0.48504 0.49181 0.51298 0.51475 Eigenvalues --- 0.52637 0.53756 0.54057 0.56218 0.59269 Eigenvalues --- 0.65091 0.67583 1.26679 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 208 207 206 205 204 203 202 201 200 199 RFO step: Lambda=-5.82992599D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.21648123D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002515 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28399 0.00000 0.00000 0.00000 0.00000 3.28399 R2 3.24078 0.00000 0.00000 0.00000 0.00000 3.24078 R3 2.56040 -0.00000 0.00000 -0.00000 -0.00000 2.56039 R4 2.54003 0.00000 0.00000 0.00000 0.00000 2.54003 R5 2.65202 0.00000 0.00000 0.00000 0.00000 2.65202 R6 1.84701 0.00000 0.00000 0.00000 0.00000 1.84701 R7 2.55187 0.00000 0.00000 0.00000 0.00000 2.55187 R8 2.54376 -0.00000 0.00000 -0.00000 -0.00000 2.54375 R9 2.73198 0.00000 0.00000 0.00000 0.00000 2.73198 R10 2.49770 -0.00000 0.00000 -0.00000 -0.00000 2.49770 R11 2.56659 -0.00000 0.00000 -0.00000 -0.00000 2.56659 R12 2.49785 0.00000 0.00000 0.00000 0.00000 2.49785 R13 2.46561 -0.00000 0.00000 -0.00000 -0.00000 2.46561 R14 2.60519 -0.00000 0.00000 -0.00000 -0.00000 2.60519 R15 2.19787 -0.00000 0.00000 -0.00000 -0.00000 2.19787 R16 2.04441 -0.00000 0.00000 -0.00000 -0.00000 2.04441 R17 2.04293 0.00000 0.00000 0.00000 0.00000 2.04293 R18 2.93706 -0.00000 0.00000 -0.00000 -0.00000 2.93706 R19 2.06209 0.00000 0.00000 0.00000 0.00000 2.06209 R20 2.06233 0.00000 0.00000 0.00000 0.00000 2.06233 R21 2.95973 -0.00000 0.00000 0.00000 0.00000 2.95973 R22 2.88182 -0.00000 0.00000 -0.00000 -0.00000 2.88182 R23 2.89967 -0.00000 0.00000 -0.00000 -0.00000 2.89967 R24 2.84265 0.00000 0.00000 -0.00000 -0.00000 2.84265 R25 2.06638 0.00000 0.00000 0.00000 0.00000 2.06638 R26 2.06435 -0.00000 0.00000 -0.00000 -0.00000 2.06435 R27 2.06555 0.00000 0.00000 0.00000 0.00000 2.06555 R28 2.06492 -0.00000 0.00000 -0.00000 -0.00000 2.06492 R29 2.59246 0.00000 0.00000 -0.00000 -0.00000 2.59246 R30 2.04197 0.00000 0.00000 0.00000 0.00000 2.04197 R31 2.77702 0.00000 0.00000 0.00000 0.00000 2.77702 R32 2.70086 0.00000 0.00000 0.00000 0.00000 2.70086 R33 2.65142 -0.00000 0.00000 -0.00000 -0.00000 2.65142 R34 2.65026 -0.00000 0.00000 0.00000 0.00000 2.65026 R35 2.61765 0.00000 0.00000 0.00000 0.00000 2.61766 R36 2.05050 0.00000 0.00000 0.00000 0.00000 2.05050 R37 2.65080 -0.00000 0.00000 -0.00000 -0.00000 2.65080 R38 2.04971 0.00000 0.00000 0.00000 0.00000 2.04971 R39 2.64891 -0.00000 0.00000 0.00000 0.00000 2.64891 R40 2.61958 -0.00000 0.00000 -0.00000 -0.00000 2.61958 R41 2.04993 -0.00000 0.00000 -0.00000 -0.00000 2.04993 R42 2.04882 -0.00000 0.00000 0.00000 0.00000 2.04882 R43 2.63789 -0.00000 0.00000 -0.00000 -0.00000 2.63789 R44 2.63943 -0.00000 0.00000 -0.00000 -0.00000 2.63943 R45 2.62049 -0.00000 0.00000 -0.00000 -0.00000 2.62049 R46 2.04610 -0.00000 0.00000 -0.00000 -0.00000 2.04610 R47 2.61997 0.00000 0.00000 0.00000 0.00000 2.61997 R48 2.62934 0.00000 0.00000 0.00000 0.00000 2.62934 R49 2.04877 0.00000 0.00000 0.00000 0.00000 2.04877 R50 2.61846 0.00000 0.00000 0.00000 0.00000 2.61846 R51 2.04931 0.00000 0.00000 0.00000 0.00000 2.04931 A1 1.56409 -0.00000 0.00000 -0.00000 -0.00000 1.56409 A2 1.85758 0.00000 0.00000 0.00000 0.00000 1.85758 A3 1.91338 -0.00000 0.00000 -0.00000 -0.00000 1.91338 A4 2.11061 0.00000 0.00000 0.00000 0.00000 2.11061 A5 2.25878 0.00000 0.00000 0.00000 0.00000 2.25878 A6 1.78733 0.00000 0.00000 0.00000 0.00000 1.78734 A7 1.78476 0.00000 0.00000 -0.00000 -0.00000 1.78476 A8 1.96107 0.00000 0.00000 -0.00000 -0.00000 1.96107 A9 2.01072 -0.00000 0.00000 -0.00000 -0.00000 2.01072 A10 2.12132 0.00000 0.00000 0.00000 0.00000 2.12132 A11 2.15113 0.00000 0.00000 -0.00000 -0.00000 2.15113 A12 1.92858 0.00000 0.00000 0.00000 0.00000 1.92858 A13 2.14607 -0.00000 0.00000 -0.00000 -0.00000 2.14607 A14 2.20848 -0.00000 0.00000 -0.00000 -0.00000 2.20848 A15 1.96939 0.00000 0.00000 0.00000 0.00000 1.96939 A16 1.89858 -0.00000 0.00000 -0.00000 -0.00000 1.89858 A17 1.85784 -0.00000 0.00000 0.00000 0.00000 1.85784 A18 1.92835 -0.00000 0.00000 -0.00000 -0.00000 1.92835 A19 1.91199 -0.00000 0.00000 0.00000 0.00000 1.91199 A20 1.89515 0.00000 0.00000 0.00000 0.00000 1.89515 A21 1.91794 0.00000 0.00000 0.00000 0.00000 1.91794 A22 1.92584 0.00000 0.00000 -0.00000 -0.00000 1.92584 A23 1.87164 0.00000 0.00000 0.00000 0.00000 1.87165 A24 1.90699 -0.00000 0.00000 -0.00000 -0.00000 1.90699 A25 1.91502 -0.00000 0.00000 -0.00000 -0.00000 1.91502 A26 1.92623 -0.00000 0.00000 -0.00000 -0.00000 1.92623 A27 1.94689 0.00000 0.00000 0.00000 0.00000 1.94689 A28 1.92833 -0.00000 0.00000 -0.00000 -0.00000 1.92833 A29 1.88421 -0.00000 0.00000 0.00000 0.00000 1.88421 A30 1.91082 -0.00000 0.00000 0.00000 0.00000 1.91082 A31 1.90224 -0.00000 0.00000 -0.00000 -0.00000 1.90224 A32 1.89015 0.00000 0.00000 0.00000 0.00000 1.89015 A33 1.92431 0.00000 0.00000 0.00000 0.00000 1.92431 A34 1.92629 -0.00000 0.00000 -0.00000 -0.00000 1.92629 A35 1.93096 -0.00000 0.00000 -0.00000 -0.00000 1.93095 A36 1.89643 -0.00000 0.00000 0.00000 0.00000 1.89643 A37 1.89567 0.00000 0.00000 0.00000 0.00000 1.89567 A38 1.88930 0.00000 0.00000 0.00000 0.00000 1.88930 A39 1.98177 0.00000 0.00000 0.00000 0.00000 1.98177 A40 2.14274 -0.00000 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3.13882 -0.00000 0.00000 -0.00000 -0.00000 3.13881 D122 -0.00061 -0.00000 0.00000 -0.00000 -0.00000 -0.00061 D123 -0.00349 -0.00000 0.00000 -0.00000 -0.00000 -0.00349 D124 3.14026 -0.00000 0.00000 -0.00000 -0.00000 3.14026 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000162 0.000006 NO RMS Displacement 0.000025 0.000004 NO Predicted change in Energy=-1.389827D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964999 7.977812 6.696178 2 9 0 -2.000557 10.814025 2.790446 3 9 0 2.384597 9.355888 -0.047431 4 8 0 1.084291 8.430112 4.473325 5 7 0 1.112225 11.209736 5.093617 6 7 0 2.117101 10.937285 5.953592 7 7 0 2.694584 12.634687 4.573032 8 7 0 -0.488041 7.380424 6.491696 9 7 0 3.764716 4.202449 11.976110 10 6 0 3.038841 11.816513 5.601010 11 6 0 1.474407 12.219255 4.280184 12 6 0 -0.110573 10.438700 5.111381 13 6 0 -0.053996 9.196426 4.179092 14 6 0 -1.351647 8.342111 4.377328 15 6 0 -1.365894 7.116371 3.454367 16 6 0 -1.473547 7.894167 5.808168 17 6 0 -2.183205 7.277928 8.052648 18 6 0 -0.863211 7.031637 7.771601 19 6 0 2.980862 4.684890 11.265096 20 6 0 0.124513 6.436283 8.682368 21 6 0 -0.109822 6.366601 10.063977 22 6 0 0.820478 5.791136 10.913783 23 6 0 2.016709 5.277012 10.391874 24 6 0 2.266407 5.348543 9.014404 25 6 0 1.326428 5.923394 8.173215 26 6 0 0.067776 9.647530 2.727444 27 6 0 1.184461 9.289989 1.969985 28 6 0 1.297016 9.716455 0.655299 29 6 0 0.330566 10.498861 0.042113 30 6 0 -0.788113 10.862852 0.785096 31 6 0 -0.898400 10.436315 2.098821 32 1 0 3.991799 11.872408 6.110085 33 1 0 0.826368 12.616680 3.511542 34 1 0 0.907650 7.989448 5.327673 35 1 0 -2.211409 8.975220 4.141361 36 1 0 -2.733396 7.070035 8.959115 37 1 0 -1.019798 6.781028 10.485384 38 1 0 0.631600 5.744580 11.980858 39 1 0 3.191729 4.951444 8.610877 40 1 0 1.515230 5.972286 7.106710 41 1 0 1.959314 8.679510 2.416376 42 1 0 0.452552 10.813422 -0.988217 43 1 0 -1.576573 11.472904 0.358251 44 1 0 -0.940317 11.089421 4.830614 45 1 0 -0.256504 10.114574 6.143205 46 1 0 -0.483911 6.497372 3.634079 47 1 0 -2.259238 6.513432 3.636405 48 1 0 -1.368429 7.423861 2.405818 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.922296 0.000000 3 F 8.717427 5.423033 0.000000 4 O 4.641379 4.246341 4.794277 0.000000 5 N 5.444014 3.892377 5.611244 2.848131 0.000000 6 N 5.927702 5.193822 6.211654 3.089304 1.350393 7 N 7.630538 5.341982 5.674089 4.503491 2.192111 8 N 2.556170 5.270348 7.410444 2.765482 4.379395 9 N 9.349872 12.701486 13.154018 9.019401 10.173814 10 C 7.209793 5.856602 6.195773 4.069355 2.082660 11 C 6.598120 4.033530 5.268355 3.814066 1.346097 12 C 4.088434 3.016563 5.831955 2.422652 1.445700 13 C 4.036667 2.886878 4.882178 1.403391 2.499969 14 C 2.848277 3.008262 5.879265 2.439416 3.847987 15 C 3.715987 3.810017 5.598589 2.961012 5.058048 16 C 1.737811 4.232016 7.163096 2.934549 4.264950 17 C 1.714949 6.342563 9.528589 4.981526 5.922401 18 C 2.543481 6.357038 8.779958 4.077637 5.341391 19 C 8.189726 11.584495 12.253449 7.984474 9.173471 20 C 3.983259 7.641682 9.478474 4.755268 6.053145 21 C 4.700012 8.732624 10.835061 6.077777 7.046548 22 C 6.074503 9.958728 11.631945 6.965149 7.957429 23 C 6.765346 10.226371 11.213905 6.770574 8.005425 24 C 6.297209 9.317518 9.909068 5.613810 7.145508 25 C 4.981829 7.997582 8.971107 4.475652 6.121701 26 C 5.266548 2.375433 3.626658 2.358709 3.021611 27 C 6.424697 3.624939 2.348326 2.648799 3.667114 28 C 7.594726 4.078909 1.344125 4.034507 4.686438 29 C 7.841748 3.617567 2.352329 4.948077 5.160816 30 C 6.928432 2.343892 3.609727 4.798661 4.721754 31 C 5.608098 1.354903 4.068389 3.687029 3.689119 32 H 7.994275 6.931704 6.843317 4.793954 3.124786 33 H 6.784944 3.429439 5.072193 4.303360 2.136391 34 H 4.107353 4.782618 5.739362 0.977393 3.235257 35 H 2.844259 2.291427 6.230101 3.356930 4.116600 36 H 2.449201 7.253068 10.608339 6.045400 6.846021 37 H 4.424272 8.742942 11.364858 6.579630 7.295898 38 H 6.771315 10.820870 12.680469 7.986243 8.805284 39 H 7.122519 9.757414 9.747660 5.801876 7.474067 40 H 4.925761 7.377895 7.961551 3.627855 5.625463 41 H 6.561855 4.514052 2.590116 2.249200 3.779844 42 H 8.875261 4.505112 2.596590 5.992303 6.130329 43 H 7.369715 2.555279 4.509679 5.768241 5.451842 44 H 4.154729 2.315651 6.152684 3.361341 2.072818 45 H 3.493920 3.843429 6.773109 2.724637 2.043143 46 H 4.209982 4.652465 5.472931 2.626609 5.185005 47 H 3.464782 4.390633 6.573842 3.943765 5.962005 48 H 4.611191 3.469977 4.882250 3.361988 5.264101 6 7 8 9 10 6 N 0.000000 7 N 2.262875 0.000000 8 N 4.441574 6.435654 0.000000 9 N 9.183865 11.271796 7.633103 0.000000 10 C 1.321727 1.358182 5.736820 9.957046 0.000000 11 C 2.203814 1.321808 5.670650 11.346452 2.086681 12 C 2.433195 3.602928 3.376507 10.051527 3.472307 13 C 3.300470 4.419448 2.972271 10.015780 4.295620 14 C 4.609961 5.902244 2.478146 10.052634 5.731077 15 C 5.742539 6.941952 3.172652 10.365047 6.789779 16 C 4.708977 6.432060 1.304747 8.894475 5.982421 17 C 6.024081 8.037127 2.306655 7.760791 7.340234 18 C 5.238463 7.367694 1.378609 6.862937 6.544655 19 C 8.249279 10.395429 6.487260 1.163064 9.107430 20 C 5.628112 7.868425 2.462858 5.393498 6.850909 21 C 6.538012 8.792274 3.732571 4.832375 7.715809 22 C 7.264129 9.515860 4.877798 3.510128 8.333778 23 C 7.193547 9.404989 5.090138 2.592299 8.170815 24 C 6.373766 8.543828 4.252009 3.511433 7.354084 25 C 5.539946 7.737870 2.871018 4.834140 6.654131 26 C 4.033761 4.385136 4.429254 11.351391 4.667879 27 C 4.410502 4.499259 5.185515 11.517956 4.796499 28 C 5.498624 5.081132 6.535059 12.831779 5.648385 29 C 6.191082 5.538913 7.210540 13.923307 6.322365 30 C 5.929515 5.442153 6.691982 13.795941 6.224795 31 C 4.919703 4.885089 5.366956 12.576430 5.447214 32 H 2.100819 2.150900 6.355511 9.658679 1.081856 33 H 3.232641 2.148794 6.166633 12.291545 3.146614 34 H 3.247197 5.033971 1.916719 8.167368 4.388977 35 H 5.086244 6.135699 3.322265 10.948822 6.145620 36 H 6.893193 8.925584 3.350540 7.716914 8.192964 37 H 6.903024 9.111414 4.073277 5.635859 8.104676 38 H 8.093136 10.324988 5.836137 3.492077 9.130479 39 H 6.636738 8.693881 4.891992 3.494868 7.497456 40 H 5.132557 7.224817 2.524716 5.648324 6.224429 41 H 4.199326 4.564560 4.928022 10.709438 4.598702 42 H 7.139661 6.266673 8.283675 14.924783 7.149335 43 H 6.725916 6.112029 7.453350 14.709301 6.993328 44 H 3.260679 3.958119 4.089058 10.982979 4.117751 45 H 2.519287 4.186327 2.765977 9.227471 3.748316 46 H 5.644309 6.975034 2.990948 9.638826 6.676216 47 H 6.640193 7.930156 3.470087 10.544162 7.749321 48 H 6.089316 6.953963 4.179877 11.327717 6.994904 11 12 13 14 15 11 C 0.000000 12 C 2.524565 0.000000 13 C 3.388766 1.554223 0.000000 14 C 4.798777 2.544559 1.566221 0.000000 15 C 5.898195 3.919106 2.563772 1.534438 0.000000 16 C 5.452664 2.969487 2.522874 1.504266 2.481318 17 C 7.212927 4.789293 4.818568 3.915603 4.673145 18 C 6.675764 4.387631 4.271681 3.671104 4.347228 19 C 10.383885 8.973934 8.931728 8.921168 9.263578 20 C 7.392172 5.369036 5.284860 4.934025 5.478671 21 C 8.379475 6.411723 6.530153 6.146767 6.769551 22 C 9.260290 7.492301 7.597155 7.345124 7.885389 23 C 9.265074 7.684527 7.632057 7.544231 7.934372 24 C 8.381335 6.840564 6.600812 6.599563 6.872615 25 C 7.403747 5.641612 5.345216 5.237465 5.562313 26 C 3.317134 2.518117 1.524993 2.537911 2.998431 27 C 3.741883 3.586785 2.534302 3.622929 3.665011 28 C 4.408544 4.728595 3.809564 4.770506 4.656855 29 C 4.714803 5.088782 4.354172 5.125963 5.095359 30 C 4.378865 4.399512 3.851637 4.424458 4.636265 31 C 3.683399 3.113872 2.564736 3.127734 3.616363 32 H 3.131471 4.458968 5.220927 6.634596 7.640524 33 H 1.081069 2.860235 3.594274 4.874964 5.921374 34 H 4.394282 2.661277 1.923746 2.476277 3.072546 35 H 4.912054 2.737923 2.169051 1.093480 2.154570 36 H 8.130958 5.747361 5.877869 4.951786 5.672254 37 H 8.619738 6.563929 6.821748 6.313118 7.047514 38 H 10.096145 8.353161 8.558788 8.276117 8.864133 39 H 8.632797 7.298058 6.942285 7.075438 7.214460 40 H 6.856787 5.154941 4.629092 4.613521 4.790555 41 H 4.029728 3.826517 2.725396 3.862853 3.818093 42 H 5.547666 6.136988 5.438046 6.176696 6.058999 43 H 5.024646 5.080451 4.701002 5.099552 5.348803 44 H 2.722203 1.091212 2.189401 2.814670 4.226144 45 H 3.300997 1.091336 2.177555 2.731169 4.177298 46 H 6.082138 4.225620 2.786890 2.169896 1.092406 47 H 6.849158 4.711692 3.515118 2.171809 1.093040 48 H 5.881392 4.241642 2.830940 2.174929 1.092708 16 17 18 19 20 16 C 0.000000 17 C 2.433321 0.000000 18 C 2.229695 1.371871 0.000000 19 C 7.740754 6.611449 5.699879 0.000000 20 C 3.597255 2.535838 1.469538 4.230436 0.000000 21 C 4.722829 3.029006 2.502969 3.717952 1.403073 22 C 5.979347 4.406672 3.774514 2.452439 2.424829 23 C 6.327855 5.207199 4.270653 1.429236 2.801201 24 C 5.545034 4.944345 3.764555 2.452855 2.425105 25 C 4.161400 3.763883 2.486768 3.718974 1.402459 26 C 3.865335 6.248177 5.757877 10.295890 6.765829 27 C 4.872882 7.237979 6.553767 10.527729 7.370429 28 C 6.127708 8.531067 7.906743 11.862536 8.750321 29 C 6.579259 8.992336 8.555217 12.914398 9.549922 30 C 5.874875 8.222850 7.968381 12.735885 9.099137 31 C 4.533494 6.861063 6.616155 11.495572 7.771081 32 H 6.766651 7.938102 7.054419 8.902615 7.150105 33 H 5.732907 7.627676 7.224644 11.299236 8.088717 34 H 2.431060 4.181522 3.166407 7.104315 3.778836 35 H 2.119283 4.263773 4.332874 9.803785 5.702936 36 H 3.492117 1.080562 2.215685 6.607511 2.940387 37 H 4.829215 2.742013 2.729825 4.583342 2.163138 38 H 6.866912 5.070022 4.648529 2.674750 3.408171 39 H 6.187051 5.883372 4.634018 2.675892 3.408471 40 H 3.783203 4.034590 2.687245 4.593217 2.152228 41 H 4.889330 7.133894 6.273800 9.762192 6.903710 42 H 7.643478 10.059034 9.631591 13.931795 10.620130 43 H 6.520703 8.784620 8.671303 13.631090 9.876850 44 H 3.383724 5.143320 5.012081 9.889197 6.133642 45 H 2.554144 3.924883 3.538964 8.136079 4.485794 46 H 2.767143 4.797980 4.189081 8.574506 5.085187 47 H 2.690780 4.482570 4.395143 9.433936 5.581216 48 H 3.436310 5.707175 5.403769 10.242319 6.526812 21 22 23 24 25 21 C 0.000000 22 C 1.385203 0.000000 23 C 2.411816 1.402741 0.000000 24 C 2.790074 2.427806 1.401745 0.000000 25 C 2.415414 2.790016 2.411793 1.386223 0.000000 26 C 8.038703 9.080445 9.035665 7.927239 6.716384 27 C 8.702533 9.610722 9.366154 8.144289 7.059334 28 C 10.085829 10.994167 10.725088 9.481192 8.420644 29 C 10.849298 11.857314 11.714450 10.524983 9.383042 30 C 10.333150 11.441161 11.461187 10.366253 9.135307 31 C 8.979318 10.111172 10.192694 9.150231 7.887623 32 H 7.922782 8.373450 8.107648 7.346622 6.837506 33 H 9.103535 10.068826 10.130479 9.229356 8.171985 34 H 5.108959 6.003732 5.850936 4.734193 3.541337 35 H 6.804333 8.074431 8.403728 7.546533 6.171368 36 H 2.932351 4.252803 5.275531 5.288159 4.291223 37 H 1.085076 2.133079 3.389865 3.874912 3.403885 38 H 2.147336 1.084662 2.159171 3.410175 3.874649 39 H 3.874844 3.410468 2.158383 1.084778 2.148391 40 H 3.397309 3.874184 3.395172 2.143040 1.084191 41 H 8.253283 9.046854 8.671151 7.397541 6.413885 42 H 11.926503 12.923480 12.751662 11.541550 10.421510 43 H 11.064665 12.224876 12.327787 11.278531 10.014896 44 H 7.098087 8.256946 8.570631 7.793898 6.557358 45 H 5.425981 6.527666 6.827935 6.109330 4.918598 46 H 6.442098 7.429286 7.308226 6.150768 4.920420 47 H 6.779029 7.935150 8.090045 7.124697 5.812727 48 H 7.832579 8.935468 8.935615 7.822557 6.540377 26 27 28 29 30 26 C 0.000000 27 C 1.395910 0.000000 28 C 2.410304 1.386701 0.000000 29 C 2.829280 2.430473 1.386428 0.000000 30 C 2.445868 2.787276 2.383030 1.391386 0.000000 31 C 1.396727 2.380960 2.724299 2.396730 1.385629 32 H 5.638289 5.629430 6.454819 7.218833 7.226498 33 H 3.163246 3.683953 4.097675 4.094864 3.621598 34 H 3.196219 3.611385 4.996522 5.879398 5.636228 35 H 2.765112 4.043004 5.001109 5.058354 4.105294 36 H 7.302313 8.314190 9.602141 10.032828 9.218686 37 H 8.341779 9.146894 10.517363 11.167259 10.526659 38 H 10.058658 10.634528 12.020269 12.854083 12.391827 39 H 8.150281 8.182515 9.465014 10.601123 10.584268 40 H 5.897500 6.123929 7.462380 8.473597 8.317801 41 H 2.147496 1.082750 2.148322 3.405875 3.869937 42 H 3.913246 3.406977 2.148860 1.084163 2.164794 43 H 3.413056 3.871190 3.380956 2.164690 1.084449 44 H 2.742011 3.991972 4.931932 4.989353 4.054715 45 H 3.462760 4.491335 5.717433 6.141307 5.436162 46 H 3.324130 3.653955 4.733638 5.438521 5.221749 47 H 4.007963 4.727080 5.638553 5.958998 5.404777 48 H 2.666615 3.192120 3.927455 4.234302 3.845798 31 32 33 34 35 31 C 0.000000 32 H 6.485882 0.000000 33 H 3.118429 4.162490 0.000000 34 H 4.435591 5.020112 4.971541 0.000000 35 H 2.833860 7.123859 4.783826 3.479599 0.000000 36 H 7.858925 8.741168 8.550629 5.223975 5.207011 37 H 9.149334 8.377440 9.278881 5.637138 6.817701 38 H 11.045721 9.127278 10.908392 7.027127 8.943012 39 H 9.445626 7.402285 9.505472 5.022540 8.084630 40 H 7.129665 6.475963 7.586022 2.757366 5.630163 41 H 3.369530 5.288580 4.240786 3.171408 4.523046 42 H 3.390734 8.002101 4.862027 6.933427 6.065331 43 H 2.136356 8.015608 4.126208 6.557514 4.577484 44 H 2.809092 5.155181 2.682098 3.643060 2.561365 45 H 4.107626 4.597734 3.789300 2.556660 3.021119 46 H 4.247834 7.419812 6.259216 2.651602 3.062893 47 H 4.427759 8.597278 6.840043 3.881777 2.513497 48 H 3.064320 7.889438 5.745010 3.746687 2.475770 36 37 38 39 40 36 H 0.000000 37 H 2.312886 0.000000 38 H 4.712851 2.457190 0.000000 39 H 6.302127 4.959649 4.305822 0.000000 40 H 4.763117 4.300682 4.958828 2.472911 0.000000 41 H 8.210930 8.808418 10.092371 7.334109 5.433737 42 H 11.095613 12.250369 13.925593 11.576203 9.491771 43 H 9.731308 11.175085 13.144380 11.548679 9.238925 44 H 6.034494 7.109500 9.064449 8.308968 6.115177 45 H 4.830483 5.527175 7.346004 6.681140 4.607161 46 H 5.808970 6.878082 8.454572 6.377205 4.041218 47 H 5.372698 6.965367 8.864423 7.543091 5.155819 48 H 6.703286 8.112594 9.924793 8.087685 5.702714 41 42 43 44 45 41 H 0.000000 42 H 4.291289 0.000000 43 H 4.953930 2.522943 0.000000 44 H 4.477061 5.989579 4.533642 0.000000 45 H 4.567112 7.200578 6.087145 1.772236 0.000000 46 H 3.494836 6.393033 6.056474 4.767275 4.408127 47 H 4.896585 6.872470 5.984035 4.909721 4.823195 48 H 3.556774 5.130747 4.542092 4.415795 4.737550 46 47 48 46 H 0.000000 47 H 1.775401 0.000000 48 H 1.774650 1.771091 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2295883 0.0722156 0.0655257 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2349627296 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-53453.chk" B after Tr= 0.000017 0.000008 -0.000012 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40649283. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 3349. Iteration 1 A*A^-1 deviation from orthogonality is 3.03D-15 for 1330 708. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 3349. Iteration 1 A^-1*A deviation from orthogonality is 3.55D-15 for 2125 320. Error on total polarization charges = 0.00935 SCF Done: E(RAPF) = -1794.20712089 A.U. after 4 cycles NFock= 4 Conv=0.33D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000088 0.000000180 0.000000074 2 9 0.000000123 0.000000881 0.000000441 3 9 -0.000000107 0.000000703 0.000000177 4 8 -0.000000055 0.000000158 -0.000000108 5 7 0.000000517 -0.000000190 0.000000524 6 7 0.000000212 -0.000000317 0.000000482 7 7 0.000000556 -0.000000178 0.000000613 8 7 0.000000004 -0.000000139 -0.000000244 9 7 -0.000000411 -0.000001663 -0.000000837 10 6 0.000000432 -0.000000443 0.000000437 11 6 0.000000439 0.000000147 0.000000620 12 6 0.000000389 0.000000285 0.000000351 13 6 0.000000082 0.000000113 0.000000348 14 6 -0.000000080 0.000000313 0.000000041 15 6 -0.000000322 0.000000629 -0.000000182 16 6 -0.000000307 0.000000308 -0.000000069 17 6 -0.000000111 -0.000000096 -0.000000187 18 6 -0.000000226 -0.000000197 -0.000000141 19 6 -0.000000398 -0.000001419 -0.000000765 20 6 -0.000000207 -0.000000538 -0.000000428 21 6 -0.000000192 -0.000000784 -0.000000373 22 6 -0.000000403 -0.000000984 -0.000000468 23 6 -0.000000247 -0.000001162 -0.000000590 24 6 -0.000000319 -0.000000902 -0.000000687 25 6 -0.000000362 -0.000000561 -0.000000513 26 6 0.000000090 0.000000515 0.000000336 27 6 0.000000184 0.000000419 0.000000022 28 6 0.000000000 0.000000862 -0.000000105 29 6 0.000000097 0.000000931 0.000000534 30 6 0.000000304 0.000000947 0.000000447 31 6 0.000000116 0.000000944 -0.000000011 32 1 0.000000515 -0.000000662 0.000000512 33 1 0.000000536 0.000000284 0.000000726 34 1 -0.000000088 -0.000000063 -0.000000123 35 1 0.000000059 0.000000598 0.000000180 36 1 -0.000000136 -0.000000178 -0.000000240 37 1 -0.000000093 -0.000000753 -0.000000274 38 1 -0.000000232 -0.000001225 -0.000000497 39 1 -0.000000393 -0.000000958 -0.000000721 40 1 -0.000000283 -0.000000463 -0.000000476 41 1 -0.000000021 0.000000258 0.000000068 42 1 0.000000154 0.000001116 0.000000477 43 1 0.000000335 0.000001151 0.000000601 44 1 0.000000348 0.000000257 0.000000572 45 1 0.000000246 -0.000000030 0.000000286 46 1 -0.000000289 0.000000430 -0.000000329 47 1 -0.000000306 0.000000695 -0.000000306 48 1 -0.000000238 0.000000782 -0.000000196 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001663 RMS 0.000000502 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000434 RMS 0.000000070 Search for a local minimum. Step number 209 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 209 DE= -2.82D-11 DEPred=-1.39D-11 R= 2.03D+00 Trust test= 2.03D+00 RLast= 7.55D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 ITU= 0 0 -1 -1 -1 0 0 -1 0 -1 -1 -1 0 -1 0 0 0 -1 -1 0 ITU= -1 -1 0 0 -1 0 0 -1 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 ITU= 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 -1 -1 0 ITU= -1 -1 -1 -1 0 -1 0 0 -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 Eigenvalues --- 0.00222 0.00286 0.00302 0.00402 0.00504 Eigenvalues --- 0.00813 0.00948 0.01268 0.01473 0.01637 Eigenvalues --- 0.01795 0.01929 0.02049 0.02068 0.02079 Eigenvalues --- 0.02129 0.02143 0.02154 0.02175 0.02186 Eigenvalues --- 0.02195 0.02202 0.02213 0.02229 0.02234 Eigenvalues --- 0.02255 0.02268 0.02290 0.02305 0.02413 Eigenvalues --- 0.02476 0.02502 0.03123 0.04586 0.04694 Eigenvalues --- 0.04884 0.05088 0.05497 0.05563 0.05582 Eigenvalues --- 0.05801 0.06104 0.06284 0.06627 0.07318 Eigenvalues --- 0.07400 0.08459 0.08638 0.09900 0.12600 Eigenvalues --- 0.15078 0.15507 0.15784 0.15944 0.15959 Eigenvalues --- 0.15994 0.16001 0.16002 0.16011 0.16021 Eigenvalues --- 0.16026 0.16121 0.16191 0.16967 0.18637 Eigenvalues --- 0.19119 0.19349 0.20690 0.21998 0.22062 Eigenvalues --- 0.22355 0.22818 0.23015 0.23409 0.23760 Eigenvalues --- 0.23982 0.24477 0.24678 0.24852 0.24981 Eigenvalues --- 0.25087 0.25173 0.25808 0.26404 0.26583 Eigenvalues --- 0.27226 0.28521 0.29405 0.30088 0.31096 Eigenvalues --- 0.32188 0.33623 0.34445 0.34502 0.34532 Eigenvalues --- 0.34671 0.34741 0.34816 0.34997 0.35354 Eigenvalues --- 0.35415 0.35439 0.35466 0.35496 0.35577 Eigenvalues --- 0.35686 0.35982 0.36126 0.36543 0.37110 Eigenvalues --- 0.39627 0.40892 0.41299 0.42137 0.42340 Eigenvalues --- 0.42872 0.44216 0.45320 0.45568 0.46570 Eigenvalues --- 0.46785 0.46879 0.47225 0.47366 0.47549 Eigenvalues --- 0.47935 0.48504 0.49181 0.51298 0.51475 Eigenvalues --- 0.52637 0.53756 0.54057 0.56218 0.59269 Eigenvalues --- 0.65091 0.67583 1.26679 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 209 208 207 206 205 204 203 202 201 200 RFO step: Lambda=-6.20887791D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.21648127D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002611 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28399 -0.00000 0.00000 -0.00000 -0.00000 3.28399 R2 3.24078 -0.00000 0.00000 -0.00000 -0.00000 3.24078 R3 2.56039 0.00000 0.00000 0.00000 0.00000 2.56040 R4 2.54003 -0.00000 0.00000 -0.00000 -0.00000 2.54003 R5 2.65202 -0.00000 0.00000 -0.00000 -0.00000 2.65202 R6 1.84701 -0.00000 0.00000 -0.00000 -0.00000 1.84701 R7 2.55187 -0.00000 0.00000 -0.00000 -0.00000 2.55187 R8 2.54375 0.00000 0.00000 0.00000 0.00000 2.54376 R9 2.73198 -0.00000 0.00000 -0.00000 -0.00000 2.73198 R10 2.49770 0.00000 0.00000 0.00000 0.00000 2.49770 R11 2.56659 0.00000 0.00000 -0.00000 -0.00000 2.56659 R12 2.49785 -0.00000 0.00000 -0.00000 -0.00000 2.49785 R13 2.46561 0.00000 0.00000 0.00000 0.00000 2.46561 R14 2.60519 0.00000 0.00000 0.00000 0.00000 2.60519 R15 2.19787 0.00000 0.00000 0.00000 0.00000 2.19787 R16 2.04441 0.00000 0.00000 0.00000 0.00000 2.04441 R17 2.04293 -0.00000 0.00000 -0.00000 -0.00000 2.04293 R18 2.93706 0.00000 0.00000 0.00000 0.00000 2.93706 R19 2.06209 -0.00000 0.00000 -0.00000 -0.00000 2.06209 R20 2.06233 -0.00000 0.00000 -0.00000 -0.00000 2.06233 R21 2.95973 0.00000 0.00000 -0.00000 -0.00000 2.95973 R22 2.88182 0.00000 0.00000 0.00000 0.00000 2.88182 R23 2.89967 0.00000 0.00000 0.00000 0.00000 2.89967 R24 2.84265 -0.00000 0.00000 0.00000 0.00000 2.84265 R25 2.06638 -0.00000 0.00000 -0.00000 -0.00000 2.06638 R26 2.06435 0.00000 0.00000 0.00000 0.00000 2.06435 R27 2.06555 -0.00000 0.00000 -0.00000 -0.00000 2.06555 R28 2.06492 0.00000 0.00000 0.00000 0.00000 2.06492 R29 2.59246 -0.00000 0.00000 0.00000 0.00000 2.59246 R30 2.04197 -0.00000 0.00000 -0.00000 -0.00000 2.04197 R31 2.77702 -0.00000 0.00000 -0.00000 -0.00000 2.77702 R32 2.70086 0.00000 0.00000 -0.00000 -0.00000 2.70086 R33 2.65142 0.00000 0.00000 0.00000 0.00000 2.65142 R34 2.65026 0.00000 0.00000 -0.00000 -0.00000 2.65026 R35 2.61766 -0.00000 0.00000 -0.00000 -0.00000 2.61765 R36 2.05050 -0.00000 0.00000 -0.00000 -0.00000 2.05050 R37 2.65080 0.00000 0.00000 0.00000 0.00000 2.65080 R38 2.04971 0.00000 0.00000 0.00000 0.00000 2.04971 R39 2.64891 0.00000 0.00000 0.00000 0.00000 2.64891 R40 2.61958 0.00000 0.00000 0.00000 0.00000 2.61958 R41 2.04993 0.00000 0.00000 0.00000 0.00000 2.04993 R42 2.04882 -0.00000 0.00000 -0.00000 -0.00000 2.04882 R43 2.63789 0.00000 0.00000 0.00000 0.00000 2.63789 R44 2.63943 0.00000 0.00000 0.00000 0.00000 2.63943 R45 2.62049 0.00000 0.00000 0.00000 0.00000 2.62049 R46 2.04610 0.00000 0.00000 0.00000 0.00000 2.04610 R47 2.61997 -0.00000 0.00000 -0.00000 -0.00000 2.61997 R48 2.62934 -0.00000 0.00000 -0.00000 -0.00000 2.62934 R49 2.04877 -0.00000 0.00000 -0.00000 -0.00000 2.04877 R50 2.61846 -0.00000 0.00000 -0.00000 -0.00000 2.61846 R51 2.04931 -0.00000 0.00000 -0.00000 -0.00000 2.04931 A1 1.56409 0.00000 0.00000 0.00000 0.00000 1.56409 A2 1.85758 -0.00000 0.00000 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0.00000 0.00000 0.00106 D121 3.13881 0.00000 0.00000 0.00000 0.00000 3.13882 D122 -0.00061 0.00000 0.00000 0.00000 0.00000 -0.00061 D123 -0.00349 0.00000 0.00000 0.00000 0.00000 -0.00349 D124 3.14026 0.00000 0.00000 0.00000 0.00000 3.14026 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000168 0.000006 NO RMS Displacement 0.000026 0.000004 NO Predicted change in Energy=-1.496101D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965006 7.977807 6.696180 2 9 0 -2.000555 10.814036 2.790445 3 9 0 2.384593 9.355874 -0.047430 4 8 0 1.084285 8.430108 4.473324 5 7 0 1.112234 11.209731 5.093614 6 7 0 2.117111 10.937277 5.953586 7 7 0 2.694600 12.634669 4.573017 8 7 0 -0.488045 7.380430 6.491699 9 7 0 3.764726 4.202469 11.976111 10 6 0 3.038856 11.816497 5.600996 11 6 0 1.474418 12.219245 4.280176 12 6 0 -0.110568 10.438700 5.111384 13 6 0 -0.053999 9.196426 4.179094 14 6 0 -1.351653 8.342117 4.377332 15 6 0 -1.365908 7.116379 3.454369 16 6 0 -1.473553 7.894172 5.808172 17 6 0 -2.183211 7.277921 8.052648 18 6 0 -0.863215 7.031636 7.771603 19 6 0 2.980869 4.684905 11.265097 20 6 0 0.124510 6.436284 8.682369 21 6 0 -0.109844 6.366559 10.063973 22 6 0 0.820459 5.791098 10.913779 23 6 0 2.016713 5.277022 10.391875 24 6 0 2.266430 5.348596 9.014411 25 6 0 1.326447 5.923441 8.173222 26 6 0 0.067773 9.647529 2.727445 27 6 0 1.184456 9.289982 1.969986 28 6 0 1.297013 9.716447 0.655300 29 6 0 0.330568 10.498859 0.042114 30 6 0 -0.788109 10.862855 0.785097 31 6 0 -0.898399 10.436320 2.098821 32 1 0 3.991817 11.872387 6.110067 33 1 0 0.826378 12.616672 3.511536 34 1 0 0.907644 7.989445 5.327673 35 1 0 -2.211413 8.975230 4.141368 36 1 0 -2.733404 7.070024 8.959114 37 1 0 -1.019839 6.780947 10.485377 38 1 0 0.631565 5.744508 11.980850 39 1 0 3.191770 4.951533 8.610887 40 1 0 1.515265 5.972365 7.106721 41 1 0 1.959306 8.679499 2.416378 42 1 0 0.452556 10.813419 -0.988216 43 1 0 -1.576566 11.472911 0.358251 44 1 0 -0.940311 11.089424 4.830623 45 1 0 -0.256494 10.114574 6.143208 46 1 0 -0.483926 6.497377 3.634078 47 1 0 -2.259253 6.513441 3.636411 48 1 0 -1.368448 7.423869 2.405821 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.922309 0.000000 3 F 8.717428 5.423034 0.000000 4 O 4.641381 4.246344 4.794273 0.000000 5 N 5.444027 3.892380 5.611240 2.848130 0.000000 6 N 5.927716 5.193826 6.211649 3.089305 1.350393 7 N 7.630552 5.341980 5.674075 4.503486 2.192111 8 N 2.556170 5.270353 7.410441 2.765481 4.379393 9 N 9.349873 12.701486 13.154006 9.019396 10.173799 10 C 7.209807 5.856603 6.195761 4.069352 2.082660 11 C 6.598133 4.033529 5.268348 3.814062 1.346097 12 C 4.088446 3.016569 5.831955 2.422651 1.445700 13 C 4.036671 2.886882 4.882178 1.403391 2.499969 14 C 2.848277 3.008267 5.879265 2.439416 3.847988 15 C 3.715980 3.810019 5.598588 2.961013 5.058047 16 C 1.737810 4.232023 7.163095 2.934550 4.264952 17 C 1.714949 6.342575 9.528587 4.981528 5.922412 18 C 2.543481 6.357046 8.779955 4.077637 5.341395 19 C 8.189727 11.584496 12.253438 7.984469 9.173459 20 C 3.983259 7.641687 9.478469 4.755267 6.053144 21 C 4.700010 8.732643 10.835068 6.077790 7.046578 22 C 6.074502 9.958743 11.631949 6.965158 7.957451 23 C 6.765347 10.226373 11.213896 6.770570 8.005416 24 C 6.297211 9.317508 9.909046 5.613791 7.145468 25 C 4.981831 7.997572 8.971086 4.475631 6.121661 26 C 5.266552 2.375434 3.626658 2.358708 3.021610 27 C 6.424698 3.624940 2.348326 2.648796 3.667112 28 C 7.594729 4.078909 1.344125 4.034505 4.686435 29 C 7.841754 3.617567 2.352329 4.948074 5.160813 30 C 6.928441 2.343892 3.609727 4.798660 4.721753 31 C 5.608107 1.354903 4.068389 3.687030 3.689119 32 H 7.994290 6.931704 6.843302 4.793951 3.124786 33 H 6.784955 3.429435 5.072187 4.303356 2.136391 34 H 4.107355 4.782621 5.739358 0.977393 3.235256 35 H 2.844261 2.291432 6.230103 3.356929 4.116600 36 H 2.449199 7.253080 10.608338 6.045402 6.846035 37 H 4.424270 8.742974 11.364877 6.579655 7.295956 38 H 6.771312 10.820892 12.680480 7.986260 8.805323 39 H 7.122522 9.757393 9.747626 5.801845 7.474003 40 H 4.925766 7.377873 7.961516 3.627813 5.625392 41 H 6.561853 4.514052 2.590116 2.249196 3.779840 42 H 8.875267 4.505111 2.596590 5.992300 6.130326 43 H 7.369726 2.555279 4.509679 5.768241 5.451841 44 H 4.154739 2.315661 6.152689 3.361341 2.072819 45 H 3.493936 3.843439 6.773106 2.724634 2.043143 46 H 4.209977 4.652465 5.472924 2.626607 5.185003 47 H 3.464772 4.390637 6.573842 3.943764 5.962005 48 H 4.611185 3.469975 4.882253 3.361991 5.264102 6 7 8 9 10 6 N 0.000000 7 N 2.262876 0.000000 8 N 4.441573 6.435651 0.000000 9 N 9.183849 11.271778 7.633104 0.000000 10 C 1.321727 1.358182 5.736818 9.957028 0.000000 11 C 2.203814 1.321808 5.670646 11.346437 2.086681 12 C 2.433194 3.602927 3.376504 10.051515 3.472307 13 C 3.300471 4.419444 2.972269 10.015775 4.295618 14 C 4.609963 5.902242 2.478146 10.052634 5.731077 15 C 5.742540 6.941947 3.172655 10.365054 6.789777 16 C 4.708981 6.432062 1.304747 8.894476 5.982423 17 C 6.024094 8.037140 2.306654 7.760794 7.340249 18 C 5.238469 7.367699 1.378609 6.862938 6.544661 19 C 8.249265 10.395414 6.487260 1.163064 9.107415 20 C 5.628112 7.868425 2.462858 5.393499 6.850909 21 C 6.538048 8.792310 3.732574 4.832375 7.715848 22 C 7.264156 9.515888 4.877801 3.510129 8.333809 23 C 7.193537 9.404978 5.090139 2.592299 8.170804 24 C 6.373719 8.543780 4.252006 3.511434 7.354032 25 C 5.539899 7.737823 2.871014 4.834140 6.654082 26 C 4.033760 4.385129 4.429253 11.351386 4.667874 27 C 4.410499 4.499249 5.185513 11.517948 4.796490 28 C 5.498620 5.081119 6.535057 12.831770 5.648375 29 C 6.191078 5.538900 7.210539 13.923299 6.322355 30 C 5.929513 5.442143 6.691983 13.795936 6.224788 31 C 4.919703 4.885082 5.366958 12.576426 5.447210 32 H 2.100819 2.150900 6.355509 9.658659 1.081856 33 H 3.232641 2.148794 6.166629 12.291531 3.146614 34 H 3.247197 5.033967 1.916718 8.167364 4.388975 35 H 5.086244 6.135696 3.322264 10.948821 6.145619 36 H 6.893209 8.925601 3.350541 7.716919 8.192981 37 H 6.903091 9.111483 4.073285 5.635858 8.104749 38 H 8.093182 10.325038 5.836141 3.492078 9.130533 39 H 6.636661 8.693800 4.891987 3.494869 7.497370 40 H 5.132474 7.224734 2.524708 5.648324 6.224341 41 H 4.199321 4.564550 4.928017 10.709427 4.598693 42 H 7.139657 6.266659 8.283675 14.924774 7.149324 43 H 6.725915 6.112020 7.453353 14.709297 6.993322 44 H 3.260678 3.958120 4.089053 10.982965 4.117751 45 H 2.519285 4.186327 2.765973 9.227456 3.748315 46 H 5.644309 6.975026 2.990953 9.638836 6.676212 47 H 6.640194 7.930152 3.470089 10.544169 7.749320 48 H 6.089318 6.953958 4.179880 11.327725 6.994902 11 12 13 14 15 11 C 0.000000 12 C 2.524565 0.000000 13 C 3.388763 1.554224 0.000000 14 C 4.798775 2.544560 1.566221 0.000000 15 C 5.898191 3.919107 2.563772 1.534438 0.000000 16 C 5.452666 2.969489 2.522874 1.504267 2.481318 17 C 7.212938 4.789301 4.818571 3.915603 4.673141 18 C 6.675768 4.387633 4.271682 3.671104 4.347228 19 C 10.383871 8.973924 8.931723 8.921169 9.263584 20 C 7.392171 5.369034 5.284859 4.934025 5.478673 21 C 8.379507 6.411745 6.530166 6.146772 6.769548 22 C 9.260314 7.492315 7.597165 7.345127 7.885389 23 C 9.265064 7.684519 7.632053 7.544231 7.934377 24 C 8.381294 6.840533 6.600794 6.599560 6.872626 25 C 7.403705 5.641580 5.345197 5.237461 5.562324 26 C 3.317129 2.518119 1.524994 2.537912 2.998430 27 C 3.741877 3.586785 2.534301 3.622929 3.665010 28 C 4.408537 4.728596 3.809564 4.770508 4.656855 29 C 4.714795 5.088784 4.354173 5.125965 5.095359 30 C 4.378859 4.399515 3.851639 4.424461 4.636265 31 C 3.683395 3.113876 2.564738 3.127737 3.616363 32 H 3.131471 4.458967 5.220925 6.634595 7.640521 33 H 1.081069 2.860235 3.594270 4.874961 5.921369 34 H 4.394279 2.661276 1.923745 2.476278 3.072548 35 H 4.912051 2.737923 2.169051 1.093480 2.154571 36 H 8.130972 5.747371 5.877872 4.951785 5.672249 37 H 8.619799 6.563973 6.821774 6.313127 7.047507 38 H 10.096187 8.353188 8.558804 8.276122 8.864129 39 H 8.632728 7.298010 6.942257 7.075432 7.214476 40 H 6.856715 5.154886 4.629056 4.613514 4.790574 41 H 4.029722 3.826515 2.725395 3.862851 3.818091 42 H 5.547657 6.136990 5.438046 6.176699 6.059000 43 H 5.024641 5.080455 4.701004 5.099556 5.348804 44 H 2.722206 1.091211 2.189402 2.814671 4.226145 45 H 3.300998 1.091336 2.177555 2.731171 4.177299 46 H 6.082132 4.225620 2.786888 2.169895 1.092406 47 H 6.849155 4.711693 3.515118 2.171810 1.093040 48 H 5.881388 4.241644 2.830941 2.174930 1.092708 16 17 18 19 20 16 C 0.000000 17 C 2.433321 0.000000 18 C 2.229695 1.371871 0.000000 19 C 7.740755 6.611451 5.699880 0.000000 20 C 3.597256 2.535839 1.469537 4.230437 0.000000 21 C 4.722832 3.029003 2.502969 3.717952 1.403073 22 C 5.979350 4.406670 3.774514 2.452440 2.424829 23 C 6.327856 5.207201 4.270654 1.429236 2.801202 24 C 5.545033 4.944349 3.764555 2.452855 2.425106 25 C 4.161399 3.763888 2.486768 3.718974 1.402459 26 C 3.865337 6.248180 5.757879 10.295885 6.765828 27 C 4.872881 7.237980 6.553766 10.527722 7.370425 28 C 6.127709 8.531068 7.906742 11.862528 8.750318 29 C 6.579261 8.992340 8.555218 12.914391 9.549920 30 C 5.874879 8.222856 7.968385 12.735881 9.099138 31 C 4.533498 6.861070 6.616160 11.495569 7.771083 32 H 6.766654 7.938118 7.054425 8.902598 7.150106 33 H 5.732907 7.627685 7.224647 11.299223 8.088716 34 H 2.431061 4.181524 3.166408 7.104312 3.778835 35 H 2.119283 4.263773 4.332874 9.803784 5.702935 36 H 3.492116 1.080562 2.215685 6.607516 2.940390 37 H 4.829221 2.742005 2.729825 4.583341 2.163138 38 H 6.866915 5.070018 4.648529 2.674751 3.408171 39 H 6.187048 5.883377 4.634019 2.675892 3.408471 40 H 3.783200 4.034598 2.687246 4.593216 2.152228 41 H 4.889327 7.133891 6.273796 9.762182 6.903704 42 H 7.643480 10.059037 9.631592 13.931788 10.620128 43 H 6.520708 8.784629 8.671308 13.631087 9.876853 44 H 3.383724 5.143326 5.012081 9.889184 6.133637 45 H 2.554147 3.924894 3.538967 8.136066 4.485791 46 H 2.767144 4.797977 4.189082 8.574515 5.085191 47 H 2.690779 4.482562 4.395141 9.433942 5.581216 48 H 3.436310 5.707171 5.403770 10.242326 6.526814 21 22 23 24 25 21 C 0.000000 22 C 1.385203 0.000000 23 C 2.411816 1.402741 0.000000 24 C 2.790073 2.427806 1.401745 0.000000 25 C 2.415414 2.790016 2.411793 1.386223 0.000000 26 C 8.038716 9.080454 9.035662 7.927222 6.716367 27 C 8.702543 9.610729 9.366148 8.144269 7.059313 28 C 10.085838 10.994174 10.725081 9.481172 8.420625 29 C 10.849310 11.857322 11.714445 10.524964 9.383024 30 C 10.333164 11.441172 11.461185 10.366237 9.135292 31 C 8.979333 10.111184 10.192693 9.150217 7.887609 32 H 7.922825 8.373484 8.107636 7.346566 6.837454 33 H 9.103563 10.068847 10.130470 9.229318 8.171948 34 H 5.108971 6.003741 5.850933 4.734176 3.541316 35 H 6.804337 8.074434 8.403727 7.546529 6.171363 36 H 2.932345 4.252800 5.275536 5.288168 4.291232 37 H 1.085076 2.133078 3.389864 3.874911 3.403885 38 H 2.147336 1.084662 2.159171 3.410175 3.874649 39 H 3.874843 3.410468 2.158384 1.084778 2.148391 40 H 3.397309 3.874184 3.395171 2.143039 1.084191 41 H 8.253289 9.046858 8.671142 7.397518 6.413862 42 H 11.926514 12.923487 12.751656 11.541532 10.421493 43 H 11.064680 12.224888 12.327786 11.278518 10.014883 44 H 7.098104 8.256957 8.570620 7.793868 6.557328 45 H 5.426004 6.527680 6.827924 6.109296 4.918563 46 H 6.442096 7.429286 7.308234 6.150783 4.920435 47 H 6.779018 7.935142 8.090050 7.124714 5.812745 48 H 7.832578 8.935468 8.935621 7.822567 6.540387 26 27 28 29 30 26 C 0.000000 27 C 1.395911 0.000000 28 C 2.410305 1.386701 0.000000 29 C 2.829280 2.430473 1.386428 0.000000 30 C 2.445868 2.787276 2.383030 1.391386 0.000000 31 C 1.396728 2.380961 2.724299 2.396730 1.385629 32 H 5.638284 5.629420 6.454807 7.218821 7.226490 33 H 3.163240 3.683947 4.097668 4.094857 3.621590 34 H 3.196218 3.611383 4.996520 5.879397 5.636228 35 H 2.765113 4.043006 5.001112 5.058359 4.105299 36 H 7.302316 8.314190 9.602143 10.032832 9.218693 37 H 8.341805 9.146916 10.517385 11.167283 10.526686 38 H 10.058674 10.634541 12.020283 12.854099 12.391845 39 H 8.150253 8.182483 9.464982 10.601093 10.584241 40 H 5.897468 6.123893 7.462347 8.473566 8.317774 41 H 2.147496 1.082750 2.148322 3.405875 3.869937 42 H 3.913246 3.406977 2.148860 1.084163 2.164793 43 H 3.413056 3.871190 3.380956 2.164689 1.084449 44 H 2.742016 3.991976 4.931938 4.989360 4.054724 45 H 3.462762 4.491334 5.717432 6.141308 5.436166 46 H 3.324126 3.653949 4.733632 5.438516 5.221745 47 H 4.007964 4.727079 5.638554 5.959001 5.404781 48 H 2.666616 3.192122 3.927457 4.234303 3.845798 31 32 33 34 35 31 C 0.000000 32 H 6.485877 0.000000 33 H 3.118422 4.162490 0.000000 34 H 4.435592 5.020110 4.971537 0.000000 35 H 2.833864 7.123858 4.783822 3.479599 0.000000 36 H 7.858932 8.741188 8.550640 5.223977 5.207010 37 H 9.149362 8.377518 9.278937 5.637160 6.817711 38 H 11.045740 9.127337 10.908430 7.027142 8.943017 39 H 9.445601 7.402189 9.505410 5.022513 8.084622 40 H 7.129638 6.475870 7.585956 2.757323 5.630155 41 H 3.369531 5.288570 4.240781 3.171404 4.523045 42 H 3.390734 8.002087 4.862019 6.933425 6.065335 43 H 2.136356 8.015601 4.126201 6.557514 4.577490 44 H 2.809101 5.155181 2.682101 3.643057 2.561364 45 H 4.107631 4.597734 3.789301 2.556656 3.021122 46 H 4.247832 7.419807 6.259208 2.651603 3.062893 47 H 4.427762 8.597276 6.840039 3.881777 2.513499 48 H 3.064319 7.889436 5.745004 3.746691 2.475770 36 37 38 39 40 36 H 0.000000 37 H 2.312867 0.000000 38 H 4.712844 2.457188 0.000000 39 H 6.302139 4.959649 4.305822 0.000000 40 H 4.763130 4.300683 4.958828 2.472909 0.000000 41 H 8.210927 8.808436 10.092382 7.334074 5.433697 42 H 11.095616 12.250392 13.925608 11.576172 9.491741 43 H 9.731317 11.175114 13.144400 11.548654 9.238900 44 H 6.034500 7.109539 9.064472 8.308923 6.115126 45 H 4.830496 5.527223 7.346031 6.681089 4.607101 46 H 5.808966 6.878076 8.454569 6.377225 4.041244 47 H 5.372687 6.965346 8.864409 7.543117 5.155851 48 H 6.703280 8.112590 9.924791 8.087699 5.702730 41 42 43 44 45 41 H 0.000000 42 H 4.291290 0.000000 43 H 4.953930 2.522942 0.000000 44 H 4.477063 5.989586 4.533651 0.000000 45 H 4.567107 7.200579 6.087151 1.772235 0.000000 46 H 3.494829 6.393028 6.056472 4.767275 4.408127 47 H 4.896582 6.872473 5.984040 4.909722 4.823198 48 H 3.556777 5.130749 4.542092 4.415797 4.737552 46 47 48 46 H 0.000000 47 H 1.775401 0.000000 48 H 1.774650 1.771091 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2295882 0.0722157 0.0655256 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2351523379 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-53453.chk" B after Tr= -0.000017 -0.000008 0.000013 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40649283. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 1915. Iteration 1 A*A^-1 deviation from orthogonality is 2.15D-15 for 2752 2735. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1915. Iteration 1 A^-1*A deviation from orthogonality is 2.28D-15 for 2419 2239. Error on total polarization charges = 0.00935 SCF Done: E(RAPF) = -1794.20712089 A.U. after 4 cycles NFock= 4 Conv=0.35D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000167 0.000000310 -0.000000094 2 9 0.000000383 0.000000736 0.000000524 3 9 0.000000035 0.000000687 0.000000036 4 8 0.000000004 -0.000000032 0.000000030 5 7 0.000000270 0.000000078 0.000000443 6 7 0.000000494 -0.000000346 0.000000256 7 7 0.000000604 -0.000000133 0.000000717 8 7 -0.000000265 0.000000002 -0.000000116 9 7 -0.000000480 -0.000001642 -0.000000894 10 6 0.000000476 -0.000000431 0.000000636 11 6 0.000000509 -0.000000064 0.000000629 12 6 0.000000142 -0.000000022 0.000000352 13 6 0.000000049 0.000000456 -0.000000008 14 6 -0.000000029 0.000000530 -0.000000009 15 6 -0.000000181 0.000000562 -0.000000227 16 6 0.000000133 0.000000089 -0.000000056 17 6 -0.000000096 -0.000000120 -0.000000131 18 6 -0.000000105 -0.000000286 -0.000000328 19 6 -0.000000378 -0.000001413 -0.000000743 20 6 -0.000000216 -0.000000556 -0.000000290 21 6 -0.000000161 -0.000000748 -0.000000380 22 6 -0.000000096 -0.000001103 -0.000000540 23 6 -0.000000438 -0.000001066 -0.000000673 24 6 -0.000000385 -0.000000920 -0.000000550 25 6 -0.000000235 -0.000000692 -0.000000455 26 6 0.000000036 0.000000539 0.000000142 27 6 -0.000000041 0.000000555 0.000000128 28 6 0.000000046 0.000000632 0.000000413 29 6 0.000000158 0.000000999 0.000000232 30 6 0.000000192 0.000001018 0.000000404 31 6 0.000000171 0.000000684 0.000000673 32 1 0.000000480 -0.000000604 0.000000494 33 1 0.000000514 0.000000285 0.000000695 34 1 -0.000000084 -0.000000049 -0.000000092 35 1 -0.000000010 0.000000616 0.000000104 36 1 -0.000000090 -0.000000202 -0.000000129 37 1 -0.000000142 -0.000000674 -0.000000280 38 1 -0.000000214 -0.000001207 -0.000000520 39 1 -0.000000452 -0.000000969 -0.000000700 40 1 -0.000000346 -0.000000452 -0.000000505 41 1 -0.000000088 0.000000358 -0.000000080 42 1 0.000000155 0.000001150 0.000000364 43 1 0.000000249 0.000001205 0.000000573 44 1 0.000000333 0.000000335 0.000000399 45 1 0.000000239 -0.000000057 0.000000311 46 1 -0.000000378 0.000000457 -0.000000351 47 1 -0.000000362 0.000000699 -0.000000275 48 1 -0.000000234 0.000000805 -0.000000125 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001642 RMS 0.000000500 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000418 RMS 0.000000060 Search for a local minimum. Step number 210 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 210 DE= -2.73D-12 DEPred=-1.50D-11 R= 1.82D-01 Trust test= 1.82D-01 RLast= 7.84D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 ITU= -1 0 0 -1 -1 -1 0 0 -1 0 -1 -1 -1 0 -1 0 0 0 -1 -1 ITU= 0 -1 -1 0 0 -1 0 0 -1 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 ITU= -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 -1 -1 ITU= 0 -1 -1 -1 -1 0 -1 0 0 -1 0 -1 -1 -1 0 -1 0 0 -1 0 Eigenvalues --- 0.00222 0.00286 0.00302 0.00402 0.00504 Eigenvalues --- 0.00813 0.00948 0.01268 0.01473 0.01637 Eigenvalues --- 0.01795 0.01929 0.02049 0.02068 0.02079 Eigenvalues --- 0.02129 0.02143 0.02154 0.02175 0.02186 Eigenvalues --- 0.02195 0.02202 0.02213 0.02229 0.02234 Eigenvalues --- 0.02255 0.02268 0.02290 0.02305 0.02413 Eigenvalues --- 0.02476 0.02502 0.03123 0.04586 0.04694 Eigenvalues --- 0.04884 0.05088 0.05497 0.05563 0.05582 Eigenvalues --- 0.05801 0.06104 0.06284 0.06627 0.07318 Eigenvalues --- 0.07400 0.08459 0.08638 0.09900 0.12600 Eigenvalues --- 0.15078 0.15507 0.15784 0.15944 0.15959 Eigenvalues --- 0.15994 0.16001 0.16002 0.16011 0.16021 Eigenvalues --- 0.16026 0.16121 0.16191 0.16967 0.18637 Eigenvalues --- 0.19119 0.19349 0.20690 0.21998 0.22062 Eigenvalues --- 0.22355 0.22818 0.23015 0.23409 0.23760 Eigenvalues --- 0.23982 0.24477 0.24678 0.24852 0.24981 Eigenvalues --- 0.25087 0.25173 0.25808 0.26404 0.26583 Eigenvalues --- 0.27226 0.28521 0.29405 0.30088 0.31096 Eigenvalues --- 0.32188 0.33623 0.34445 0.34502 0.34532 Eigenvalues --- 0.34671 0.34741 0.34816 0.34997 0.35354 Eigenvalues --- 0.35415 0.35439 0.35466 0.35496 0.35577 Eigenvalues --- 0.35686 0.35982 0.36126 0.36543 0.37110 Eigenvalues --- 0.39627 0.40892 0.41299 0.42137 0.42340 Eigenvalues --- 0.42872 0.44216 0.45320 0.45568 0.46570 Eigenvalues --- 0.46785 0.46879 0.47225 0.47366 0.47549 Eigenvalues --- 0.47935 0.48504 0.49181 0.51298 0.51475 Eigenvalues --- 0.52637 0.53756 0.54057 0.56218 0.59269 Eigenvalues --- 0.65091 0.67583 1.26679 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 210 209 208 207 206 205 204 203 202 201 RFO step: Lambda=-3.95486546D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.21648123D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001604 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28399 0.00000 0.00000 0.00000 0.00000 3.28399 R2 3.24078 0.00000 0.00000 0.00000 0.00000 3.24078 R3 2.56040 -0.00000 0.00000 -0.00000 -0.00000 2.56039 R4 2.54003 0.00000 0.00000 0.00000 0.00000 2.54003 R5 2.65202 0.00000 0.00000 0.00000 0.00000 2.65202 R6 1.84701 0.00000 0.00000 0.00000 0.00000 1.84701 R7 2.55187 0.00000 0.00000 0.00000 0.00000 2.55187 R8 2.54376 -0.00000 0.00000 -0.00000 -0.00000 2.54375 R9 2.73198 0.00000 0.00000 0.00000 0.00000 2.73198 R10 2.49770 -0.00000 0.00000 -0.00000 -0.00000 2.49770 R11 2.56659 -0.00000 0.00000 0.00000 0.00000 2.56659 R12 2.49785 0.00000 0.00000 0.00000 0.00000 2.49785 R13 2.46561 -0.00000 0.00000 -0.00000 -0.00000 2.46561 R14 2.60519 -0.00000 0.00000 -0.00000 -0.00000 2.60519 R15 2.19787 -0.00000 0.00000 -0.00000 -0.00000 2.19787 R16 2.04441 -0.00000 0.00000 -0.00000 -0.00000 2.04441 R17 2.04293 0.00000 0.00000 0.00000 0.00000 2.04293 R18 2.93706 -0.00000 0.00000 -0.00000 -0.00000 2.93706 R19 2.06209 0.00000 0.00000 0.00000 0.00000 2.06209 R20 2.06233 0.00000 0.00000 0.00000 0.00000 2.06233 R21 2.95973 -0.00000 0.00000 -0.00000 -0.00000 2.95973 R22 2.88182 -0.00000 0.00000 -0.00000 -0.00000 2.88182 R23 2.89967 -0.00000 0.00000 -0.00000 -0.00000 2.89967 R24 2.84265 0.00000 0.00000 -0.00000 -0.00000 2.84265 R25 2.06638 0.00000 0.00000 0.00000 0.00000 2.06638 R26 2.06435 -0.00000 0.00000 -0.00000 -0.00000 2.06435 R27 2.06555 0.00000 0.00000 0.00000 0.00000 2.06555 R28 2.06492 -0.00000 0.00000 -0.00000 -0.00000 2.06492 R29 2.59246 0.00000 0.00000 -0.00000 -0.00000 2.59246 R30 2.04197 0.00000 0.00000 0.00000 0.00000 2.04197 R31 2.77702 0.00000 0.00000 0.00000 0.00000 2.77702 R32 2.70086 -0.00000 0.00000 0.00000 0.00000 2.70086 R33 2.65142 -0.00000 0.00000 -0.00000 -0.00000 2.65142 R34 2.65026 0.00000 0.00000 0.00000 0.00000 2.65026 R35 2.61765 0.00000 0.00000 0.00000 0.00000 2.61765 R36 2.05050 0.00000 0.00000 0.00000 0.00000 2.05050 R37 2.65080 -0.00000 0.00000 -0.00000 -0.00000 2.65080 R38 2.04971 -0.00000 0.00000 -0.00000 -0.00000 2.04971 R39 2.64891 -0.00000 0.00000 -0.00000 -0.00000 2.64891 R40 2.61958 -0.00000 0.00000 -0.00000 -0.00000 2.61958 R41 2.04993 -0.00000 0.00000 -0.00000 -0.00000 2.04993 R42 2.04882 0.00000 0.00000 0.00000 0.00000 2.04882 R43 2.63789 -0.00000 0.00000 -0.00000 -0.00000 2.63789 R44 2.63943 -0.00000 0.00000 -0.00000 -0.00000 2.63943 R45 2.62049 -0.00000 0.00000 -0.00000 -0.00000 2.62049 R46 2.04610 -0.00000 0.00000 -0.00000 -0.00000 2.04610 R47 2.61997 0.00000 0.00000 0.00000 0.00000 2.61997 R48 2.62934 0.00000 0.00000 0.00000 0.00000 2.62934 R49 2.04877 0.00000 0.00000 0.00000 0.00000 2.04877 R50 2.61846 0.00000 0.00000 0.00000 0.00000 2.61846 R51 2.04931 0.00000 0.00000 0.00000 0.00000 2.04931 A1 1.56409 -0.00000 0.00000 -0.00000 -0.00000 1.56409 A2 1.85758 -0.00000 0.00000 0.00000 0.00000 1.85758 A3 1.91338 -0.00000 0.00000 -0.00000 -0.00000 1.91338 A4 2.11061 0.00000 0.00000 0.00000 0.00000 2.11061 A5 2.25878 0.00000 0.00000 0.00000 0.00000 2.25878 A6 1.78733 0.00000 0.00000 0.00000 0.00000 1.78733 A7 1.78476 0.00000 0.00000 -0.00000 -0.00000 1.78476 A8 1.96107 0.00000 0.00000 0.00000 0.00000 1.96107 A9 2.01072 -0.00000 0.00000 -0.00000 -0.00000 2.01072 A10 2.12132 0.00000 0.00000 0.00000 0.00000 2.12132 A11 2.15113 -0.00000 0.00000 -0.00000 -0.00000 2.15113 A12 1.92858 0.00000 0.00000 0.00000 0.00000 1.92858 A13 2.14607 -0.00000 0.00000 -0.00000 -0.00000 2.14607 A14 2.20848 -0.00000 0.00000 -0.00000 -0.00000 2.20848 A15 1.96939 0.00000 0.00000 0.00000 0.00000 1.96939 A16 1.89858 -0.00000 0.00000 -0.00000 -0.00000 1.89858 A17 1.85784 -0.00000 0.00000 0.00000 0.00000 1.85784 A18 1.92835 -0.00000 0.00000 -0.00000 -0.00000 1.92835 A19 1.91199 -0.00000 0.00000 0.00000 0.00000 1.91199 A20 1.89515 0.00000 0.00000 0.00000 0.00000 1.89515 A21 1.91794 0.00000 0.00000 0.00000 0.00000 1.91794 A22 1.92584 0.00000 0.00000 -0.00000 -0.00000 1.92584 A23 1.87164 0.00000 0.00000 0.00000 0.00000 1.87165 A24 1.90699 -0.00000 0.00000 -0.00000 -0.00000 1.90699 A25 1.91502 -0.00000 0.00000 -0.00000 -0.00000 1.91502 A26 1.92623 -0.00000 0.00000 -0.00000 -0.00000 1.92623 A27 1.94689 0.00000 0.00000 0.00000 0.00000 1.94689 A28 1.92833 -0.00000 0.00000 -0.00000 -0.00000 1.92833 A29 1.88421 -0.00000 0.00000 0.00000 0.00000 1.88421 A30 1.91082 -0.00000 0.00000 0.00000 0.00000 1.91082 A31 1.90224 -0.00000 0.00000 -0.00000 -0.00000 1.90224 A32 1.89015 0.00000 0.00000 0.00000 0.00000 1.89015 A33 1.92431 0.00000 0.00000 0.00000 0.00000 1.92431 A34 1.92629 -0.00000 0.00000 -0.00000 -0.00000 1.92629 A35 1.93096 -0.00000 0.00000 -0.00000 -0.00000 1.93096 A36 1.89643 0.00000 0.00000 0.00000 0.00000 1.89643 A37 1.89567 0.00000 0.00000 0.00000 0.00000 1.89567 A38 1.88930 0.00000 0.00000 0.00000 0.00000 1.88930 A39 1.98177 0.00000 0.00000 0.00000 0.00000 1.98177 A40 2.14274 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-0.00000 2.09597 A59 2.09304 0.00000 0.00000 0.00000 0.00000 2.09304 A60 2.09057 -0.00000 0.00000 -0.00000 -0.00000 2.09057 A61 2.09303 -0.00000 0.00000 -0.00000 -0.00000 2.09303 A62 2.09958 0.00000 0.00000 0.00000 0.00000 2.09958 A63 2.10886 -0.00000 0.00000 -0.00000 -0.00000 2.10886 A64 2.08274 -0.00000 0.00000 -0.00000 -0.00000 2.08274 A65 2.09156 0.00000 0.00000 0.00000 0.00000 2.09156 A66 2.09976 0.00000 0.00000 0.00000 0.00000 2.09976 A67 2.14152 -0.00000 0.00000 -0.00000 -0.00000 2.14152 A68 2.04182 0.00000 0.00000 0.00000 0.00000 2.04182 A69 2.09510 -0.00000 0.00000 -0.00000 -0.00000 2.09510 A70 2.08655 0.00000 0.00000 0.00000 0.00000 2.08655 A71 2.10154 -0.00000 0.00000 -0.00000 -0.00000 2.10154 A72 2.07013 0.00000 0.00000 0.00000 0.00000 2.07013 A73 2.07623 -0.00000 0.00000 -0.00000 -0.00000 2.07623 A74 2.13682 0.00000 0.00000 0.00000 0.00000 2.13682 A75 2.06226 -0.00000 0.00000 -0.00000 -0.00000 2.06226 A76 2.10090 0.00000 0.00000 0.00000 0.00000 2.10090 A77 2.12003 0.00000 0.00000 0.00000 0.00000 2.12003 A78 2.08259 -0.00000 0.00000 -0.00000 -0.00000 2.08259 A79 2.11945 0.00000 0.00000 0.00000 0.00000 2.11945 A80 2.08114 0.00000 0.00000 -0.00000 -0.00000 2.08114 A81 2.08334 -0.00000 0.00000 -0.00000 -0.00000 2.08334 A82 2.05206 0.00000 0.00000 0.00000 0.00000 2.05206 A83 2.14778 0.00000 0.00000 0.00000 0.00000 2.14778 A84 3.14103 -0.00000 0.00000 0.00000 0.00000 3.14103 A85 3.14245 0.00000 0.00000 0.00000 0.00000 3.14245 D1 0.00082 0.00000 0.00000 -0.00000 -0.00000 0.00082 D2 3.11686 0.00000 0.00000 0.00000 0.00000 3.11687 D3 0.00676 -0.00000 0.00000 -0.00000 -0.00000 0.00676 D4 -3.11186 -0.00000 0.00000 0.00000 0.00000 -3.11186 D5 1.27053 -0.00000 0.00000 0.00000 0.00000 1.27053 D6 -0.83348 0.00000 0.00000 0.00000 0.00000 -0.83348 D7 -2.93207 -0.00000 0.00000 0.00000 0.00000 -2.93207 D8 0.00186 0.00000 0.00000 0.00000 0.00000 0.00187 D9 3.11518 0.00000 0.00000 0.00000 0.00000 3.11518 D10 -0.00285 -0.00000 0.00000 -0.00000 -0.00000 -0.00285 D11 -3.13384 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-0.00000 -0.00000 3.14111 D30 0.92107 0.00000 0.00000 -0.00000 -0.00000 0.92107 D31 3.03642 0.00000 0.00000 -0.00000 -0.00000 3.03642 D32 -1.13276 -0.00000 0.00000 -0.00000 -0.00000 -1.13276 D33 3.05077 0.00000 0.00000 -0.00000 -0.00000 3.05077 D34 -1.11706 0.00000 0.00000 -0.00000 -0.00000 -1.11706 D35 0.99694 -0.00000 0.00000 -0.00000 -0.00000 0.99694 D36 -1.14529 0.00000 0.00000 -0.00000 -0.00000 -1.14529 D37 0.97006 0.00000 0.00000 -0.00000 -0.00000 0.97006 D38 3.08407 -0.00000 0.00000 -0.00000 -0.00000 3.08406 D39 -1.05488 -0.00000 0.00000 0.00000 0.00000 -1.05488 D40 1.07487 -0.00000 0.00000 0.00000 0.00000 1.07487 D41 3.13880 -0.00000 0.00000 0.00000 0.00000 3.13880 D42 3.11775 -0.00000 0.00000 -0.00000 -0.00000 3.11775 D43 -1.03568 -0.00000 0.00000 -0.00000 -0.00000 -1.03568 D44 1.02825 -0.00000 0.00000 0.00000 0.00000 1.02825 D45 1.01057 0.00000 0.00000 0.00000 0.00000 1.01057 D46 3.14033 0.00000 0.00000 0.00000 0.00000 3.14033 D47 -1.07893 0.00000 0.00000 0.00000 0.00000 -1.07893 D48 -0.01249 -0.00000 0.00000 0.00000 0.00000 -0.01249 D49 -3.14008 -0.00000 0.00000 0.00000 0.00000 -3.14008 D50 2.06998 0.00000 0.00000 0.00000 0.00000 2.06998 D51 -1.05761 0.00000 0.00000 0.00000 0.00000 -1.05761 D52 -2.11083 -0.00000 0.00000 0.00000 0.00000 -2.11083 D53 1.04477 -0.00000 0.00000 0.00000 0.00000 1.04477 D54 1.00718 0.00000 0.00000 0.00000 0.00000 1.00718 D55 3.10242 0.00000 0.00000 0.00000 0.00000 3.10242 D56 -1.09013 0.00000 0.00000 0.00000 0.00000 -1.09013 D57 -1.13264 -0.00000 0.00000 0.00000 0.00000 -1.13264 D58 0.96260 0.00000 0.00000 0.00000 0.00000 0.96261 D59 3.05324 -0.00000 0.00000 0.00000 0.00000 3.05324 D60 3.08599 -0.00000 0.00000 0.00000 0.00000 3.08600 D61 -1.10195 0.00000 0.00000 0.00000 0.00000 -1.10194 D62 0.98869 -0.00000 0.00000 0.00000 0.00000 0.98869 D63 2.36178 -0.00000 0.00000 -0.00001 -0.00001 2.36177 D64 -0.80795 -0.00000 0.00000 -0.00000 -0.00000 -0.80796 D65 -1.77057 -0.00000 0.00000 -0.00001 -0.00001 -1.77058 D66 1.34288 -0.00000 0.00000 -0.00000 -0.00000 1.34288 D67 0.30148 -0.00000 0.00000 -0.00001 -0.00001 0.30147 D68 -2.86825 -0.00000 0.00000 -0.00000 -0.00000 -2.86825 D69 -0.01286 0.00000 0.00000 0.00000 0.00000 -0.01286 D70 -3.13910 0.00000 0.00000 0.00000 0.00000 -3.13910 D71 3.10336 0.00000 0.00000 -0.00000 -0.00000 3.10336 D72 -0.02288 0.00000 0.00000 -0.00000 -0.00000 -0.02288 D73 2.86913 -0.00000 0.00000 -0.00002 -0.00002 2.86911 D74 -0.27391 -0.00000 0.00000 -0.00002 -0.00002 -0.27393 D75 -0.28860 -0.00000 0.00000 -0.00002 -0.00002 -0.28863 D76 2.85154 -0.00000 0.00000 -0.00002 -0.00002 2.85152 D77 3.12972 -0.00000 0.00000 -0.00000 -0.00000 3.12972 D78 -0.03088 -0.00000 0.00000 -0.00000 -0.00000 -0.03088 D79 -0.01044 0.00000 0.00000 -0.00000 -0.00000 -0.01044 D80 3.11215 -0.00000 0.00000 -0.00000 -0.00000 3.11214 D81 -3.13286 0.00000 0.00000 0.00000 0.00000 -3.13286 D82 0.00039 0.00000 0.00000 0.00000 0.00000 0.00039 D83 0.00732 0.00000 0.00000 0.00000 0.00000 0.00732 D84 3.14057 -0.00000 0.00000 0.00000 0.00000 3.14057 D85 0.00632 -0.00000 0.00000 0.00000 0.00000 0.00632 D86 3.13841 -0.00000 0.00000 -0.00000 -0.00000 3.13841 D87 -3.11651 -0.00000 0.00000 0.00000 0.00000 -3.11651 D88 0.01558 0.00000 0.00000 0.00000 0.00000 0.01558 D89 3.13927 0.00000 0.00000 0.00000 0.00000 3.13927 D90 0.00104 0.00000 0.00000 0.00000 0.00000 0.00104 D91 0.00714 0.00000 0.00000 0.00000 0.00000 0.00714 D92 -3.13109 0.00000 0.00000 0.00000 0.00000 -3.13109 D93 3.14085 -0.00000 0.00000 -0.00000 -0.00000 3.14085 D94 0.00279 0.00000 0.00000 -0.00000 -0.00000 0.00279 D95 -0.00411 0.00000 0.00000 -0.00000 -0.00000 -0.00411 D96 3.14101 0.00000 0.00000 -0.00000 -0.00000 3.14101 D97 -0.00013 -0.00000 0.00000 -0.00000 -0.00000 -0.00013 D98 -3.13335 0.00000 0.00000 -0.00000 -0.00000 -3.13335 D99 3.13792 -0.00000 0.00000 -0.00000 -0.00000 3.13792 D100 0.00470 0.00000 0.00000 -0.00000 -0.00000 0.00470 D101 -3.12829 -0.00000 0.00000 -0.00000 -0.00000 -3.12829 D102 0.01275 0.00000 0.00000 -0.00000 -0.00000 0.01275 D103 0.00008 -0.00000 0.00000 -0.00000 -0.00000 0.00008 D104 3.14111 -0.00000 0.00000 -0.00000 -0.00000 3.14111 D105 -0.01083 0.00000 0.00000 0.00000 0.00000 -0.01083 D106 3.12856 0.00000 0.00000 0.00000 0.00000 3.12856 D107 -3.13886 0.00000 0.00000 0.00000 0.00000 -3.13885 D108 0.00054 0.00000 0.00000 0.00000 0.00000 0.00054 D109 3.14109 0.00000 0.00000 0.00000 0.00000 3.14109 D110 -0.00063 0.00000 0.00000 0.00000 0.00000 -0.00063 D111 0.00006 -0.00000 0.00000 -0.00000 -0.00000 0.00006 D112 3.14153 -0.00000 0.00000 -0.00000 -0.00000 3.14153 D113 -3.14116 0.00000 0.00000 0.00000 0.00000 -3.14116 D114 0.00016 0.00000 0.00000 0.00000 0.00000 0.00016 D115 0.00055 0.00000 0.00000 0.00000 0.00000 0.00055 D116 -3.14131 0.00000 0.00000 0.00000 0.00000 -3.14131 D117 0.00006 -0.00000 0.00000 -0.00000 -0.00000 0.00006 D118 -3.14080 -0.00000 0.00000 -0.00000 -0.00000 -3.14080 D119 -3.14126 -0.00000 0.00000 -0.00000 -0.00000 -3.14126 D120 0.00106 -0.00000 0.00000 -0.00000 -0.00000 0.00106 D121 3.13882 -0.00000 0.00000 -0.00000 -0.00000 3.13882 D122 -0.00061 -0.00000 0.00000 -0.00000 -0.00000 -0.00061 D123 -0.00349 -0.00000 0.00000 -0.00000 -0.00000 -0.00349 D124 3.14026 -0.00000 0.00000 -0.00000 -0.00000 3.14026 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000103 0.000006 NO RMS Displacement 0.000016 0.000004 NO Predicted change in Energy=-6.781538D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965001 7.977810 6.696178 2 9 0 -2.000556 10.814029 2.790447 3 9 0 2.384593 9.355882 -0.047434 4 8 0 1.084290 8.430111 4.473324 5 7 0 1.112229 11.209734 5.093616 6 7 0 2.117105 10.937282 5.953590 7 7 0 2.694591 12.634680 4.573027 8 7 0 -0.488042 7.380427 6.491697 9 7 0 3.764718 4.202455 11.976112 10 6 0 3.038847 11.816508 5.601006 11 6 0 1.474412 12.219251 4.280181 12 6 0 -0.110571 10.438700 5.111382 13 6 0 -0.053996 9.196426 4.179092 14 6 0 -1.351648 8.342114 4.377329 15 6 0 -1.365898 7.116374 3.454367 16 6 0 -1.473548 7.894169 5.808170 17 6 0 -2.183207 7.277925 8.052647 18 6 0 -0.863212 7.031637 7.771602 19 6 0 2.980864 4.684895 11.265097 20 6 0 0.124512 6.436284 8.682369 21 6 0 -0.109831 6.366584 10.063976 22 6 0 0.820470 5.791121 10.913782 23 6 0 2.016710 5.277015 10.391875 24 6 0 2.266416 5.348564 9.014408 25 6 0 1.326436 5.923412 8.173219 26 6 0 0.067775 9.647529 2.727444 27 6 0 1.184458 9.289986 1.969983 28 6 0 1.297013 9.716452 0.655298 29 6 0 0.330564 10.498860 0.042113 30 6 0 -0.788113 10.862853 0.785097 31 6 0 -0.898400 10.436317 2.098821 32 1 0 3.991806 11.872401 6.110081 33 1 0 0.826374 12.616677 3.511539 34 1 0 0.907649 7.989447 5.327673 35 1 0 -2.211409 8.975224 4.141363 36 1 0 -2.733399 7.070031 8.959114 37 1 0 -1.019814 6.780996 10.485381 38 1 0 0.631585 5.744551 11.980855 39 1 0 3.191745 4.951478 8.610882 40 1 0 1.515245 5.972317 7.106715 41 1 0 1.959311 8.679506 2.416375 42 1 0 0.452550 10.813420 -0.988217 43 1 0 -1.576573 11.472907 0.358252 44 1 0 -0.940314 11.089422 4.830615 45 1 0 -0.256501 10.114575 6.143205 46 1 0 -0.483916 6.497373 3.634079 47 1 0 -2.259243 6.513436 3.636407 48 1 0 -1.368435 7.423864 2.405819 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.922299 0.000000 3 F 8.717427 5.423033 0.000000 4 O 4.641380 4.246341 4.794277 0.000000 5 N 5.444019 3.892377 5.611245 2.848131 0.000000 6 N 5.927706 5.193822 6.211655 3.089304 1.350393 7 N 7.630543 5.341981 5.674088 4.503489 2.192111 8 N 2.556170 5.270349 7.410444 2.765482 4.379395 9 N 9.349873 12.701485 13.154018 9.019400 10.173810 10 C 7.209798 5.856602 6.195773 4.069354 2.082660 11 C 6.598125 4.033529 5.268354 3.814064 1.346097 12 C 4.088439 3.016563 5.831956 2.422652 1.445700 13 C 4.036668 2.886879 4.882178 1.403391 2.499969 14 C 2.848277 3.008262 5.879264 2.439416 3.847987 15 C 3.715984 3.810017 5.598588 2.961013 5.058048 16 C 1.737811 4.232017 7.163096 2.934549 4.264951 17 C 1.714949 6.342566 9.528589 4.981527 5.922405 18 C 2.543481 6.357039 8.779959 4.077637 5.341393 19 C 8.189726 11.584495 12.253449 7.984473 9.173467 20 C 3.983259 7.641682 9.478474 4.755268 6.053145 21 C 4.700011 8.732630 10.835066 6.077783 7.046560 22 C 6.074502 9.958733 11.631949 6.965153 7.957439 23 C 6.765346 10.226370 11.213905 6.770573 8.005423 24 C 6.297210 9.317513 9.909063 5.613804 7.145494 25 C 4.981830 7.997577 8.971102 4.475644 6.121686 26 C 5.266549 2.375434 3.626658 2.358709 3.021611 27 C 6.424697 3.624939 2.348326 2.648799 3.667115 28 C 7.594726 4.078909 1.344125 4.034508 4.686439 29 C 7.841749 3.617567 2.352329 4.948077 5.160816 30 C 6.928434 2.343892 3.609727 4.798661 4.721754 31 C 5.608100 1.354903 4.068389 3.687030 3.689119 32 H 7.994279 6.931704 6.843317 4.793953 3.124786 33 H 6.784949 3.429438 5.072191 4.303358 2.136391 34 H 4.107354 4.782618 5.739362 0.977393 3.235256 35 H 2.844260 2.291427 6.230100 3.356930 4.116599 36 H 2.449200 7.253070 10.608339 6.045401 6.846027 37 H 4.424271 8.742953 11.364868 6.579640 7.295921 38 H 6.771314 10.820877 12.680477 7.986250 8.805301 39 H 7.122520 9.757405 9.747651 5.801865 7.474043 40 H 4.925763 7.377885 7.961540 3.627839 5.625436 41 H 6.561855 4.514052 2.590116 2.249200 3.779844 42 H 8.875261 4.505112 2.596590 5.992303 6.130329 43 H 7.369717 2.555280 4.509679 5.768242 5.451842 44 H 4.154734 2.315651 6.152685 3.361341 2.072819 45 H 3.493925 3.843429 6.773109 2.724636 2.043143 46 H 4.209980 4.652465 5.472928 2.626609 5.185004 47 H 3.464778 4.390634 6.573841 3.943765 5.962004 48 H 4.611189 3.469976 4.882249 3.361989 5.264101 6 7 8 9 10 6 N 0.000000 7 N 2.262875 0.000000 8 N 4.441573 6.435653 0.000000 9 N 9.183860 11.271790 7.633103 0.000000 10 C 1.321727 1.358182 5.736818 9.957040 0.000000 11 C 2.203814 1.321808 5.670648 11.346447 2.086681 12 C 2.433195 3.602927 3.376506 10.051524 3.472307 13 C 3.300470 4.419447 2.972270 10.015779 4.295619 14 C 4.609961 5.902243 2.478146 10.052635 5.731077 15 C 5.742539 6.941950 3.172653 10.365050 6.789778 16 C 4.708977 6.432061 1.304747 8.894475 5.982421 17 C 6.024085 8.037132 2.306655 7.760792 7.340239 18 C 5.238465 7.367695 1.378609 6.862937 6.544657 19 C 8.249274 10.395424 6.487260 1.163064 9.107425 20 C 5.628112 7.868425 2.462858 5.393499 6.850909 21 C 6.538026 8.792288 3.732572 4.832375 7.715824 22 C 7.264140 9.515871 4.877799 3.510128 8.333790 23 C 7.193544 9.404985 5.090138 2.592299 8.170811 24 C 6.373749 8.543810 4.252008 3.511433 7.354064 25 C 5.539928 7.737852 2.871016 4.834140 6.654112 26 C 4.033761 4.385135 4.429254 11.351391 4.667879 27 C 4.410503 4.499258 5.185516 11.517956 4.796498 28 C 5.498626 5.081131 6.535059 12.831779 5.648385 29 C 6.191083 5.538911 7.210540 13.923306 6.322364 30 C 5.929516 5.442152 6.691982 13.795941 6.224794 31 C 4.919703 4.885088 5.366956 12.576429 5.447214 32 H 2.100819 2.150900 6.355509 9.658672 1.081856 33 H 3.232641 2.148794 6.166632 12.291541 3.146614 34 H 3.247196 5.033969 1.916719 8.167367 4.388975 35 H 5.086243 6.135698 3.322265 10.948822 6.145619 36 H 6.893199 8.925590 3.350540 7.716916 8.192970 37 H 6.903050 9.111441 4.073280 5.635858 8.104704 38 H 8.093154 10.325008 5.836138 3.492077 9.130500 39 H 6.636708 8.693850 4.891990 3.494868 7.497423 40 H 5.132524 7.224784 2.524713 5.648324 6.224394 41 H 4.199327 4.564558 4.928022 10.709437 4.598702 42 H 7.139662 6.266672 8.283675 14.924783 7.149334 43 H 6.725916 6.112028 7.453351 14.709300 6.993327 44 H 3.260679 3.958119 4.089058 10.982976 4.117751 45 H 2.519286 4.186327 2.765976 9.227467 3.748316 46 H 5.644309 6.975031 2.990950 9.638830 6.676215 47 H 6.640193 7.930155 3.470088 10.544165 7.749321 48 H 6.089316 6.953961 4.179878 11.327720 6.994903 11 12 13 14 15 11 C 0.000000 12 C 2.524565 0.000000 13 C 3.388765 1.554223 0.000000 14 C 4.798776 2.544559 1.566221 0.000000 15 C 5.898193 3.919106 2.563772 1.534438 0.000000 16 C 5.452665 2.969488 2.522874 1.504267 2.481318 17 C 7.212931 4.789296 4.818569 3.915603 4.673144 18 C 6.675766 4.387633 4.271682 3.671104 4.347228 19 C 10.383880 8.973932 8.931727 8.921169 9.263581 20 C 7.392172 5.369036 5.284861 4.934025 5.478672 21 C 8.379488 6.411733 6.530159 6.146769 6.769550 22 C 9.260300 7.492308 7.597160 7.345126 7.885389 23 C 9.265071 7.684525 7.632056 7.544231 7.934374 24 C 8.381320 6.840553 6.600806 6.599562 6.872620 25 C 7.403731 5.641601 5.345209 5.237464 5.562318 26 C 3.317133 2.518117 1.524993 2.537911 2.998430 27 C 3.741882 3.586785 2.534302 3.622929 3.665010 28 C 4.408543 4.728596 3.809564 4.770506 4.656854 29 C 4.714802 5.088782 4.354173 5.125963 5.095358 30 C 4.378864 4.399512 3.851637 4.424458 4.636264 31 C 3.683399 3.113872 2.564737 3.127734 3.616362 32 H 3.131471 4.458967 5.220927 6.634595 7.640523 33 H 1.081069 2.860235 3.594273 4.874963 5.921373 34 H 4.394280 2.661277 1.923746 2.476277 3.072547 35 H 4.912053 2.737922 2.169051 1.093480 2.154570 36 H 8.130963 5.747365 5.877871 4.951786 5.672252 37 H 8.619762 6.563947 6.821759 6.313121 7.047511 38 H 10.096162 8.353173 8.558795 8.276119 8.864132 39 H 8.632771 7.298041 6.942275 7.075436 7.214467 40 H 6.856759 5.154921 4.629079 4.613519 4.790563 41 H 4.029727 3.826518 2.725396 3.862852 3.818092 42 H 5.547664 6.136988 5.438046 6.176696 6.058998 43 H 5.024646 5.080451 4.701002 5.099552 5.348802 44 H 2.722204 1.091212 2.189401 2.814670 4.226144 45 H 3.300997 1.091336 2.177555 2.731169 4.177298 46 H 6.082136 4.225620 2.786890 2.169896 1.092406 47 H 6.849157 4.711692 3.515118 2.171809 1.093040 48 H 5.881390 4.241642 2.830940 2.174930 1.092708 16 17 18 19 20 16 C 0.000000 17 C 2.433321 0.000000 18 C 2.229695 1.371871 0.000000 19 C 7.740755 6.611449 5.699879 0.000000 20 C 3.597256 2.535838 1.469538 4.230436 0.000000 21 C 4.722830 3.029005 2.502969 3.717952 1.403073 22 C 5.979348 4.406671 3.774514 2.452439 2.424829 23 C 6.327855 5.207199 4.270653 1.429236 2.801201 24 C 5.545034 4.944347 3.764555 2.452855 2.425106 25 C 4.161400 3.763885 2.486768 3.718974 1.402459 26 C 3.865336 6.248178 5.757878 10.295890 6.765829 27 C 4.872882 7.237980 6.553768 10.527729 7.370429 28 C 6.127708 8.531068 7.906743 11.862536 8.750322 29 C 6.579259 8.992337 8.555217 12.914397 9.549922 30 C 5.874876 8.222851 7.968382 12.735885 9.099138 31 C 4.533495 6.861065 6.616156 11.495571 7.771082 32 H 6.766651 7.938107 7.054420 8.902608 7.150104 33 H 5.732908 7.627680 7.224646 11.299232 8.088717 34 H 2.431060 4.181523 3.166408 7.104315 3.778836 35 H 2.119283 4.263773 4.332874 9.803785 5.702936 36 H 3.492117 1.080562 2.215685 6.607513 2.940388 37 H 4.829217 2.742009 2.729825 4.583341 2.163138 38 H 6.866913 5.070020 4.648529 2.674750 3.408171 39 H 6.187050 5.883374 4.634019 2.675892 3.408471 40 H 3.783202 4.034593 2.687245 4.593216 2.152228 41 H 4.889330 7.133894 6.273800 9.762191 6.903710 42 H 7.643478 10.059034 9.631591 13.931795 10.620130 43 H 6.520703 8.784622 8.671304 13.631089 9.876850 44 H 3.383725 5.143324 5.012082 9.889194 6.133642 45 H 2.554145 3.924888 3.538966 8.136076 4.485794 46 H 2.767143 4.797979 4.189082 8.574510 5.085189 47 H 2.690780 4.482567 4.395142 9.433939 5.581216 48 H 3.436310 5.707173 5.403770 10.242322 6.526813 21 22 23 24 25 21 C 0.000000 22 C 1.385203 0.000000 23 C 2.411816 1.402741 0.000000 24 C 2.790074 2.427806 1.401745 0.000000 25 C 2.415414 2.790016 2.411793 1.386223 0.000000 26 C 8.038709 9.080449 9.035665 7.927234 6.716378 27 C 8.702539 9.610727 9.366154 8.144284 7.059328 28 C 10.085834 10.994172 10.725088 9.481187 8.420639 29 C 10.849304 11.857319 11.714450 10.524978 9.383036 30 C 10.333155 11.441165 11.461187 10.366248 9.135302 31 C 8.979324 10.111176 10.192694 9.150226 7.887617 32 H 7.922798 8.373463 8.107643 7.346600 6.837485 33 H 9.103547 10.068835 10.130477 9.229342 8.171971 34 H 5.108964 6.003736 5.850936 4.734187 3.541330 35 H 6.804335 8.074432 8.403728 7.546532 6.171366 36 H 2.932348 4.252801 5.275533 5.288162 4.291226 37 H 1.085076 2.133079 3.389864 3.874911 3.403885 38 H 2.147336 1.084662 2.159171 3.410175 3.874649 39 H 3.874843 3.410468 2.158383 1.084778 2.148391 40 H 3.397309 3.874184 3.395171 2.143039 1.084191 41 H 8.253288 9.046859 8.671150 7.397535 6.413879 42 H 11.926508 12.923484 12.751662 11.541546 10.421505 43 H 11.064670 12.224880 12.327787 11.278527 10.014891 44 H 7.098096 8.256953 8.570629 7.793888 6.557348 45 H 5.425992 6.527673 6.827933 6.109319 4.918586 46 H 6.442098 7.429286 7.308230 6.150775 4.920427 47 H 6.779025 7.935147 8.090047 7.124704 5.812734 48 H 7.832579 8.935468 8.935618 7.822561 6.540381 26 27 28 29 30 26 C 0.000000 27 C 1.395910 0.000000 28 C 2.410304 1.386701 0.000000 29 C 2.829280 2.430473 1.386428 0.000000 30 C 2.445868 2.787276 2.383030 1.391386 0.000000 31 C 1.396727 2.380961 2.724299 2.396730 1.385629 32 H 5.638289 5.629429 6.454819 7.218833 7.226498 33 H 3.163244 3.683951 4.097673 4.094862 3.621596 34 H 3.196219 3.611385 4.996523 5.879399 5.636228 35 H 2.765111 4.043004 5.001109 5.058354 4.105294 36 H 7.302314 8.314190 9.602142 10.032829 9.218687 37 H 8.341790 9.146904 10.517373 11.167269 10.526669 38 H 10.058665 10.634535 12.020276 12.854091 12.391835 39 H 8.150272 8.182505 9.465004 10.601114 10.584259 40 H 5.897488 6.123917 7.462369 8.473586 8.317791 41 H 2.147496 1.082750 2.148322 3.405875 3.869937 42 H 3.913246 3.406977 2.148860 1.084163 2.164793 43 H 3.413056 3.871190 3.380956 2.164690 1.084449 44 H 2.742012 3.991973 4.931932 4.989354 4.054716 45 H 3.462761 4.491336 5.717433 6.141307 5.436162 46 H 3.324129 3.653953 4.733636 5.438519 5.221747 47 H 4.007963 4.727079 5.638552 5.958997 5.404777 48 H 2.666614 3.192120 3.927454 4.234301 3.845797 31 32 33 34 35 31 C 0.000000 32 H 6.485881 0.000000 33 H 3.118427 4.162490 0.000000 34 H 4.435591 5.020111 4.971539 0.000000 35 H 2.833860 7.123858 4.783825 3.479599 0.000000 36 H 7.858926 8.741174 8.550634 5.223976 5.207011 37 H 9.149344 8.377469 9.278904 5.637147 6.817705 38 H 11.045729 9.127301 10.908408 7.027134 8.943014 39 H 9.445617 7.402248 9.505449 5.022531 8.084628 40 H 7.129655 6.475926 7.585997 2.757350 5.630160 41 H 3.369531 5.288580 4.240784 3.171409 4.523045 42 H 3.390734 8.002100 4.862025 6.933427 6.065331 43 H 2.136356 8.015608 4.126207 6.557514 4.577484 44 H 2.809093 5.155181 2.682099 3.643059 2.561364 45 H 4.107627 4.597734 3.789301 2.556659 3.021119 46 H 4.247833 7.419811 6.259213 2.651603 3.062893 47 H 4.427759 8.597277 6.840042 3.881777 2.513497 48 H 3.064319 7.889437 5.745007 3.746689 2.475770 36 37 38 39 40 36 H 0.000000 37 H 2.312878 0.000000 38 H 4.712848 2.457190 0.000000 39 H 6.302132 4.959649 4.305822 0.000000 40 H 4.763122 4.300683 4.958828 2.472910 0.000000 41 H 8.210930 8.808428 10.092379 7.334099 5.433724 42 H 11.095613 12.250378 13.925600 11.576194 9.491761 43 H 9.731309 11.175095 13.144387 11.548670 9.238916 44 H 6.034498 7.109517 9.064461 8.308952 6.115158 45 H 4.830488 5.527195 7.346017 6.681122 4.607139 46 H 5.808969 6.878080 8.454571 6.377213 4.041229 47 H 5.372694 6.965359 8.864417 7.543102 5.155832 48 H 6.703283 8.112592 9.924792 8.087691 5.702721 41 42 43 44 45 41 H 0.000000 42 H 4.291289 0.000000 43 H 4.953930 2.522943 0.000000 44 H 4.477061 5.989579 4.533643 0.000000 45 H 4.567112 7.200578 6.087145 1.772236 0.000000 46 H 3.494833 6.393031 6.056473 4.767275 4.408127 47 H 4.896583 6.872469 5.984035 4.909721 4.823196 48 H 3.556774 5.130746 4.542091 4.415795 4.737550 46 47 48 46 H 0.000000 47 H 1.775401 0.000000 48 H 1.774650 1.771091 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2295883 0.0722156 0.0655257 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2349814832 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-53453.chk" B after Tr= 0.000009 0.000005 -0.000008 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40649283. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 1903. Iteration 1 A*A^-1 deviation from orthogonality is 2.96D-15 for 1350 735. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 1903. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 1614 1397. Error on total polarization charges = 0.00935 SCF Done: E(RAPF) = -1794.20712089 A.U. after 3 cycles NFock= 3 Conv=0.73D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000000 0.000000204 0.000000015 2 9 0.000000161 0.000000866 0.000000408 3 9 -0.000000074 0.000000700 0.000000137 4 8 -0.000000060 0.000000156 -0.000000131 5 7 0.000000480 -0.000000148 0.000000487 6 7 0.000000255 -0.000000310 0.000000424 7 7 0.000000565 -0.000000172 0.000000632 8 7 -0.000000084 -0.000000108 -0.000000254 9 7 -0.000000400 -0.000001666 -0.000000828 10 6 0.000000458 -0.000000439 0.000000486 11 6 0.000000444 0.000000109 0.000000647 12 6 0.000000323 0.000000234 0.000000378 13 6 0.000000057 0.000000216 0.000000246 14 6 -0.000000096 0.000000362 0.000000029 15 6 -0.000000287 0.000000597 -0.000000190 16 6 -0.000000151 0.000000262 -0.000000041 17 6 -0.000000133 -0.000000101 -0.000000153 18 6 -0.000000175 -0.000000184 -0.000000232 19 6 -0.000000571 -0.000001323 -0.000000915 20 6 -0.000000214 -0.000000549 -0.000000399 21 6 -0.000000187 -0.000000787 -0.000000308 22 6 -0.000000222 -0.000001070 -0.000000524 23 6 -0.000000220 -0.000001176 -0.000000553 24 6 -0.000000351 -0.000000907 -0.000000529 25 6 -0.000000270 -0.000000621 -0.000000512 26 6 0.000000142 0.000000507 0.000000290 27 6 0.000000073 0.000000461 0.000000099 28 6 0.000000044 0.000000785 0.000000041 29 6 0.000000102 0.000000957 0.000000454 30 6 0.000000247 0.000000974 0.000000453 31 6 0.000000167 0.000000868 0.000000168 32 1 0.000000508 -0.000000650 0.000000501 33 1 0.000000537 0.000000273 0.000000721 34 1 -0.000000068 -0.000000078 -0.000000108 35 1 0.000000041 0.000000572 0.000000184 36 1 -0.000000129 -0.000000191 -0.000000203 37 1 -0.000000120 -0.000000732 -0.000000280 38 1 -0.000000248 -0.000001215 -0.000000523 39 1 -0.000000424 -0.000000940 -0.000000729 40 1 -0.000000305 -0.000000446 -0.000000491 41 1 -0.000000029 0.000000275 0.000000035 42 1 0.000000157 0.000001125 0.000000441 43 1 0.000000311 0.000001168 0.000000589 44 1 0.000000366 0.000000254 0.000000547 45 1 0.000000251 -0.000000026 0.000000292 46 1 -0.000000315 0.000000436 -0.000000337 47 1 -0.000000317 0.000000697 -0.000000299 48 1 -0.000000239 0.000000783 -0.000000170 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001666 RMS 0.000000498 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000368 RMS 0.000000056 Search for a local minimum. Step number 211 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 211 DE= 1.64D-11 DEPred=-6.78D-12 R=-2.41D+00 Trust test=-2.41D+00 RLast= 4.88D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 ITU= -1 -1 0 0 -1 -1 -1 0 0 -1 0 -1 -1 -1 0 -1 0 0 0 -1 ITU= -1 0 -1 -1 0 0 -1 0 0 -1 -1 -1 -1 0 0 -1 0 -1 -1 0 ITU= -1 -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 -1 ITU= -1 0 -1 -1 -1 -1 0 -1 0 0 -1 0 -1 -1 -1 0 -1 0 0 -1 Eigenvalues --- 0.00222 0.00286 0.00302 0.00402 0.00504 Eigenvalues --- 0.00813 0.00948 0.01268 0.01473 0.01637 Eigenvalues --- 0.01795 0.01929 0.02049 0.02068 0.02079 Eigenvalues --- 0.02129 0.02143 0.02154 0.02175 0.02186 Eigenvalues --- 0.02195 0.02202 0.02213 0.02229 0.02234 Eigenvalues --- 0.02255 0.02268 0.02290 0.02305 0.02413 Eigenvalues --- 0.02476 0.02502 0.03123 0.04586 0.04694 Eigenvalues --- 0.04884 0.05088 0.05497 0.05563 0.05582 Eigenvalues --- 0.05801 0.06104 0.06284 0.06627 0.07318 Eigenvalues --- 0.07400 0.08459 0.08638 0.09900 0.12600 Eigenvalues --- 0.15078 0.15507 0.15784 0.15944 0.15959 Eigenvalues --- 0.15994 0.16001 0.16002 0.16011 0.16021 Eigenvalues --- 0.16026 0.16121 0.16191 0.16967 0.18637 Eigenvalues --- 0.19119 0.19349 0.20690 0.21998 0.22062 Eigenvalues --- 0.22355 0.22818 0.23015 0.23409 0.23760 Eigenvalues --- 0.23982 0.24477 0.24678 0.24852 0.24981 Eigenvalues --- 0.25087 0.25173 0.25808 0.26404 0.26583 Eigenvalues --- 0.27226 0.28521 0.29405 0.30088 0.31096 Eigenvalues --- 0.32188 0.33623 0.34445 0.34502 0.34532 Eigenvalues --- 0.34671 0.34741 0.34816 0.34997 0.35354 Eigenvalues --- 0.35415 0.35439 0.35466 0.35496 0.35577 Eigenvalues --- 0.35686 0.35982 0.36126 0.36543 0.37110 Eigenvalues --- 0.39627 0.40892 0.41299 0.42137 0.42340 Eigenvalues --- 0.42872 0.44216 0.45320 0.45568 0.46570 Eigenvalues --- 0.46785 0.46879 0.47225 0.47366 0.47549 Eigenvalues --- 0.47935 0.48504 0.49181 0.51298 0.51475 Eigenvalues --- 0.52637 0.53756 0.54057 0.56218 0.59269 Eigenvalues --- 0.65091 0.67583 1.26679 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 211 210 209 208 207 206 205 204 203 202 RFO step: Lambda=-4.72903721D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.21648125D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002353 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28399 -0.00000 0.00000 -0.00000 -0.00000 3.28399 R2 3.24078 -0.00000 0.00000 -0.00000 -0.00000 3.24078 R3 2.56039 0.00000 0.00000 0.00000 0.00000 2.56039 R4 2.54003 -0.00000 0.00000 -0.00000 -0.00000 2.54003 R5 2.65202 -0.00000 0.00000 -0.00000 -0.00000 2.65202 R6 1.84701 0.00000 0.00000 -0.00000 -0.00000 1.84701 R7 2.55187 -0.00000 0.00000 -0.00000 -0.00000 2.55187 R8 2.54375 0.00000 0.00000 0.00000 0.00000 2.54376 R9 2.73198 -0.00000 0.00000 -0.00000 -0.00000 2.73198 R10 2.49770 0.00000 0.00000 0.00000 0.00000 2.49770 R11 2.56659 0.00000 0.00000 -0.00000 -0.00000 2.56659 R12 2.49785 -0.00000 0.00000 -0.00000 -0.00000 2.49785 R13 2.46561 -0.00000 0.00000 0.00000 0.00000 2.46561 R14 2.60519 0.00000 0.00000 0.00000 0.00000 2.60519 R15 2.19787 0.00000 0.00000 0.00000 0.00000 2.19787 R16 2.04441 0.00000 0.00000 0.00000 0.00000 2.04441 R17 2.04293 -0.00000 0.00000 -0.00000 -0.00000 2.04293 R18 2.93706 0.00000 0.00000 0.00000 0.00000 2.93706 R19 2.06209 -0.00000 0.00000 -0.00000 -0.00000 2.06209 R20 2.06233 -0.00000 0.00000 -0.00000 -0.00000 2.06233 R21 2.95973 0.00000 0.00000 0.00000 0.00000 2.95973 R22 2.88182 0.00000 0.00000 0.00000 0.00000 2.88182 R23 2.89967 0.00000 0.00000 0.00000 0.00000 2.89967 R24 2.84265 -0.00000 0.00000 0.00000 0.00000 2.84265 R25 2.06638 -0.00000 0.00000 -0.00000 -0.00000 2.06638 R26 2.06435 0.00000 0.00000 0.00000 0.00000 2.06435 R27 2.06555 -0.00000 0.00000 -0.00000 -0.00000 2.06555 R28 2.06492 0.00000 0.00000 0.00000 0.00000 2.06492 R29 2.59246 0.00000 0.00000 0.00000 0.00000 2.59246 R30 2.04197 -0.00000 0.00000 -0.00000 -0.00000 2.04197 R31 2.77702 0.00000 0.00000 -0.00000 -0.00000 2.77702 R32 2.70086 -0.00000 0.00000 -0.00000 -0.00000 2.70086 R33 2.65142 0.00000 0.00000 0.00000 0.00000 2.65142 R34 2.65026 0.00000 0.00000 -0.00000 -0.00000 2.65026 R35 2.61765 -0.00000 0.00000 -0.00000 -0.00000 2.61765 R36 2.05050 -0.00000 0.00000 -0.00000 -0.00000 2.05050 R37 2.65080 -0.00000 0.00000 0.00000 0.00000 2.65080 R38 2.04971 -0.00000 0.00000 -0.00000 -0.00000 2.04971 R39 2.64891 -0.00000 0.00000 -0.00000 -0.00000 2.64891 R40 2.61958 0.00000 0.00000 0.00000 0.00000 2.61958 R41 2.04993 -0.00000 0.00000 -0.00000 -0.00000 2.04993 R42 2.04882 0.00000 0.00000 -0.00000 -0.00000 2.04882 R43 2.63789 0.00000 0.00000 0.00000 0.00000 2.63789 R44 2.63943 0.00000 0.00000 0.00000 0.00000 2.63943 R45 2.62049 0.00000 0.00000 0.00000 0.00000 2.62049 R46 2.04610 0.00000 0.00000 0.00000 0.00000 2.04610 R47 2.61997 -0.00000 0.00000 -0.00000 -0.00000 2.61997 R48 2.62934 -0.00000 0.00000 -0.00000 -0.00000 2.62934 R49 2.04877 -0.00000 0.00000 -0.00000 -0.00000 2.04877 R50 2.61846 -0.00000 0.00000 -0.00000 -0.00000 2.61846 R51 2.04931 -0.00000 0.00000 -0.00000 -0.00000 2.04931 A1 1.56409 0.00000 0.00000 0.00000 0.00000 1.56409 A2 1.85758 0.00000 0.00000 -0.00000 -0.00000 1.85758 A3 1.91338 0.00000 0.00000 0.00000 0.00000 1.91338 A4 2.11061 -0.00000 0.00000 -0.00000 -0.00000 2.11061 A5 2.25878 -0.00000 0.00000 -0.00000 -0.00000 2.25878 A6 1.78733 -0.00000 0.00000 -0.00000 -0.00000 1.78733 A7 1.78476 -0.00000 0.00000 0.00000 0.00000 1.78476 A8 1.96107 -0.00000 0.00000 0.00000 0.00000 1.96107 A9 2.01072 0.00000 0.00000 0.00000 0.00000 2.01072 A10 2.12132 -0.00000 0.00000 -0.00000 -0.00000 2.12132 A11 2.15113 -0.00000 0.00000 0.00000 0.00000 2.15113 A12 1.92858 -0.00000 0.00000 -0.00000 -0.00000 1.92858 A13 2.14607 0.00000 0.00000 0.00000 0.00000 2.14607 A14 2.20848 0.00000 0.00000 0.00000 0.00000 2.20848 A15 1.96939 -0.00000 0.00000 -0.00000 -0.00000 1.96939 A16 1.89858 0.00000 0.00000 0.00000 0.00000 1.89858 A17 1.85784 0.00000 0.00000 -0.00000 -0.00000 1.85784 A18 1.92835 0.00000 0.00000 0.00000 0.00000 1.92835 A19 1.91199 0.00000 0.00000 -0.00000 -0.00000 1.91199 A20 1.89515 -0.00000 0.00000 -0.00000 -0.00000 1.89515 A21 1.91794 -0.00000 0.00000 -0.00000 -0.00000 1.91794 A22 1.92584 -0.00000 0.00000 0.00000 0.00000 1.92584 A23 1.87165 -0.00000 0.00000 -0.00000 -0.00000 1.87164 A24 1.90699 0.00000 0.00000 0.00000 0.00000 1.90700 A25 1.91502 0.00000 0.00000 0.00000 0.00000 1.91502 A26 1.92623 0.00000 0.00000 0.00000 0.00000 1.92623 A27 1.94689 -0.00000 0.00000 -0.00000 -0.00000 1.94689 A28 1.92833 0.00000 0.00000 0.00000 0.00000 1.92833 A29 1.88421 0.00000 0.00000 -0.00000 -0.00000 1.88421 A30 1.91082 -0.00000 0.00000 -0.00000 -0.00000 1.91082 A31 1.90224 0.00000 0.00000 0.00000 0.00000 1.90224 A32 1.89015 -0.00000 0.00000 -0.00000 -0.00000 1.89015 A33 1.92431 -0.00000 0.00000 -0.00000 -0.00000 1.92431 A34 1.92629 0.00000 0.00000 0.00000 0.00000 1.92629 A35 1.93096 0.00000 0.00000 0.00000 0.00000 1.93096 A36 1.89643 -0.00000 0.00000 -0.00000 -0.00000 1.89643 A37 1.89567 -0.00000 0.00000 -0.00000 -0.00000 1.89567 A38 1.88930 -0.00000 0.00000 -0.00000 -0.00000 1.88930 A39 1.98177 0.00000 0.00000 -0.00000 -0.00000 1.98177 A40 2.14274 0.00000 0.00000 0.00000 0.00000 2.14274 A41 2.15838 -0.00000 0.00000 -0.00000 -0.00000 2.15838 A42 1.92822 -0.00000 0.00000 0.00000 0.00000 1.92822 A43 2.10590 -0.00000 0.00000 -0.00000 -0.00000 2.10590 A44 2.24879 0.00000 0.00000 0.00000 0.00000 2.24879 A45 1.98955 0.00000 0.00000 -0.00000 -0.00000 1.98955 A46 2.08860 -0.00000 0.00000 -0.00000 -0.00000 2.08860 A47 2.20493 0.00000 0.00000 0.00000 0.00000 2.20493 A48 2.11548 0.00000 0.00000 0.00000 0.00000 2.11548 A49 2.09345 0.00000 0.00000 0.00000 0.00000 2.09345 A50 2.07426 -0.00000 0.00000 -0.00000 -0.00000 2.07426 A51 2.10897 -0.00000 0.00000 0.00000 0.00000 2.10897 A52 2.09847 0.00000 0.00000 0.00000 0.00000 2.09847 A53 2.07560 0.00000 0.00000 -0.00000 -0.00000 2.07560 A54 2.09063 0.00000 0.00000 0.00000 0.00000 2.09063 A55 2.09951 -0.00000 0.00000 -0.00000 -0.00000 2.09951 A56 2.09301 0.00000 0.00000 0.00000 0.00000 2.09301 A57 2.09417 -0.00000 0.00000 0.00000 0.00000 2.09417 A58 2.09597 -0.00000 0.00000 0.00000 0.00000 2.09597 A59 2.09304 0.00000 0.00000 -0.00000 -0.00000 2.09304 A60 2.09057 0.00000 0.00000 0.00000 0.00000 2.09057 A61 2.09303 0.00000 0.00000 0.00000 0.00000 2.09303 A62 2.09958 -0.00000 0.00000 -0.00000 -0.00000 2.09958 A63 2.10886 -0.00000 0.00000 0.00000 0.00000 2.10886 A64 2.08274 0.00000 0.00000 0.00000 0.00000 2.08274 A65 2.09156 0.00000 0.00000 -0.00000 -0.00000 2.09156 A66 2.09976 -0.00000 0.00000 -0.00000 -0.00000 2.09976 A67 2.14152 0.00000 0.00000 0.00000 0.00000 2.14152 A68 2.04182 -0.00000 0.00000 -0.00000 -0.00000 2.04182 A69 2.09510 0.00000 0.00000 0.00000 0.00000 2.09510 A70 2.08655 -0.00000 0.00000 -0.00000 -0.00000 2.08655 A71 2.10154 0.00000 0.00000 0.00000 0.00000 2.10154 A72 2.07013 -0.00000 0.00000 -0.00000 -0.00000 2.07013 A73 2.07623 0.00000 0.00000 0.00000 0.00000 2.07623 A74 2.13682 -0.00000 0.00000 -0.00000 -0.00000 2.13682 A75 2.06226 0.00000 0.00000 0.00000 0.00000 2.06226 A76 2.10090 -0.00000 0.00000 -0.00000 -0.00000 2.10090 A77 2.12003 -0.00000 0.00000 -0.00000 -0.00000 2.12003 A78 2.08259 0.00000 0.00000 0.00000 0.00000 2.08259 A79 2.11945 -0.00000 0.00000 -0.00000 -0.00000 2.11945 A80 2.08114 -0.00000 0.00000 0.00000 0.00000 2.08114 A81 2.08334 0.00000 0.00000 0.00000 0.00000 2.08334 A82 2.05206 -0.00000 0.00000 -0.00000 -0.00000 2.05206 A83 2.14778 -0.00000 0.00000 -0.00000 -0.00000 2.14778 A84 3.14103 0.00000 0.00000 -0.00000 -0.00000 3.14103 A85 3.14245 -0.00000 0.00000 -0.00000 -0.00000 3.14245 D1 0.00082 -0.00000 0.00000 0.00000 0.00000 0.00082 D2 3.11687 -0.00000 0.00000 -0.00000 -0.00000 3.11686 D3 0.00676 0.00000 0.00000 0.00000 0.00000 0.00676 D4 -3.11186 0.00000 0.00000 -0.00000 -0.00000 -3.11186 D5 1.27053 0.00000 0.00000 -0.00000 -0.00000 1.27052 D6 -0.83348 -0.00000 0.00000 -0.00000 -0.00000 -0.83348 D7 -2.93207 0.00000 0.00000 -0.00000 -0.00000 -2.93207 D8 0.00187 -0.00000 0.00000 -0.00000 -0.00000 0.00186 D9 3.11518 -0.00000 0.00000 -0.00000 -0.00000 3.11518 D10 -0.00285 0.00000 0.00000 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0.00000 0.00000 0.00000 0.00106 D121 3.13882 0.00000 0.00000 0.00000 0.00000 3.13882 D122 -0.00061 0.00000 0.00000 0.00000 0.00000 -0.00061 D123 -0.00349 0.00000 0.00000 0.00000 0.00000 -0.00349 D124 3.14026 0.00000 0.00000 0.00000 0.00000 3.14026 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000152 0.000006 NO RMS Displacement 0.000024 0.000004 NO Predicted change in Energy=-1.189000D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965007 7.977804 6.696179 2 9 0 -2.000554 10.814039 2.790447 3 9 0 2.384589 9.355870 -0.047432 4 8 0 1.084284 8.430106 4.473323 5 7 0 1.112237 11.209729 5.093613 6 7 0 2.117115 10.937274 5.953584 7 7 0 2.694605 12.634664 4.573014 8 7 0 -0.488046 7.380431 6.491700 9 7 0 3.764726 4.202474 11.976113 10 6 0 3.038861 11.816493 5.600993 11 6 0 1.474423 12.219242 4.280174 12 6 0 -0.110565 10.438700 5.111385 13 6 0 -0.053999 9.196426 4.179094 14 6 0 -1.351654 8.342119 4.377333 15 6 0 -1.365911 7.116380 3.454370 16 6 0 -1.473553 7.894173 5.808173 17 6 0 -2.183212 7.277918 8.052647 18 6 0 -0.863216 7.031636 7.771603 19 6 0 2.980870 4.684910 11.265098 20 6 0 0.124510 6.436285 8.682370 21 6 0 -0.109851 6.366547 10.063972 22 6 0 0.820452 5.791088 10.913778 23 6 0 2.016713 5.277025 10.391877 24 6 0 2.266437 5.348611 9.014414 25 6 0 1.326453 5.923454 8.173225 26 6 0 0.067772 9.647529 2.727445 27 6 0 1.184454 9.289980 1.969984 28 6 0 1.297010 9.716445 0.655299 29 6 0 0.330566 10.498858 0.042114 30 6 0 -0.788110 10.862856 0.785097 31 6 0 -0.898399 10.436321 2.098822 32 1 0 3.991823 11.872381 6.110063 33 1 0 0.826383 12.616670 3.511535 34 1 0 0.907644 7.989444 5.327672 35 1 0 -2.211413 8.975233 4.141370 36 1 0 -2.733407 7.070020 8.959112 37 1 0 -1.019851 6.780924 10.485375 38 1 0 0.631553 5.744488 11.980847 39 1 0 3.191781 4.951559 8.610892 40 1 0 1.515276 5.972388 7.106726 41 1 0 1.959303 8.679496 2.416376 42 1 0 0.452553 10.813418 -0.988216 43 1 0 -1.576566 11.472914 0.358253 44 1 0 -0.940308 11.089425 4.830624 45 1 0 -0.256491 10.114574 6.143209 46 1 0 -0.483929 6.497378 3.634077 47 1 0 -2.259256 6.513444 3.636412 48 1 0 -1.368451 7.423871 2.405821 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.922311 0.000000 3 F 8.717427 5.423034 0.000000 4 O 4.641382 4.246344 4.794273 0.000000 5 N 5.444032 3.892380 5.611241 2.848130 0.000000 6 N 5.927721 5.193826 6.211649 3.089305 1.350393 7 N 7.630556 5.341979 5.674075 4.503486 2.192111 8 N 2.556170 5.270353 7.410441 2.765481 4.379392 9 N 9.349873 12.701484 13.154007 9.019396 10.173796 10 C 7.209812 5.856602 6.195761 4.069352 2.082660 11 C 6.598137 4.033528 5.268347 3.814062 1.346097 12 C 4.088450 3.016569 5.831956 2.422651 1.445700 13 C 4.036673 2.886882 4.882177 1.403391 2.499969 14 C 2.848277 3.008267 5.879264 2.439416 3.847988 15 C 3.715978 3.810019 5.598587 2.961013 5.058047 16 C 1.737810 4.232023 7.163095 2.934550 4.264953 17 C 1.714948 6.342576 9.528587 4.981529 5.922416 18 C 2.543481 6.357046 8.779956 4.077638 5.341396 19 C 8.189727 11.584495 12.253439 7.984469 9.173455 20 C 3.983259 7.641687 9.478469 4.755267 6.053144 21 C 4.700010 8.732646 10.835072 6.077795 7.046587 22 C 6.074502 9.958746 11.631953 6.965162 7.957457 23 C 6.765347 10.226372 11.213897 6.770571 8.005414 24 C 6.297212 9.317504 9.909044 5.613787 7.145457 25 C 4.981832 7.997568 8.971083 4.475626 6.121650 26 C 5.266553 2.375434 3.626658 2.358708 3.021610 27 C 6.424699 3.624940 2.348326 2.648796 3.667112 28 C 7.594729 4.078909 1.344125 4.034505 4.686435 29 C 7.841754 3.617567 2.352329 4.948074 5.160814 30 C 6.928441 2.343892 3.609727 4.798660 4.721753 31 C 5.608108 1.354903 4.068389 3.687030 3.689119 32 H 7.994294 6.931704 6.843302 4.793950 3.124786 33 H 6.784959 3.429434 5.072186 4.303355 2.136391 34 H 4.107356 4.782621 5.739358 0.977393 3.235255 35 H 2.844261 2.291432 6.230103 3.356929 4.116600 36 H 2.449199 7.253081 10.608338 6.045404 6.846039 37 H 4.424269 8.742981 11.364884 6.579663 7.295973 38 H 6.771312 10.820896 12.680486 7.986266 8.805335 39 H 7.122523 9.757387 9.747620 5.801837 7.473985 40 H 4.925767 7.377866 7.961509 3.627801 5.625371 41 H 6.561853 4.514052 2.590116 2.249196 3.779841 42 H 8.875267 4.505111 2.596590 5.992300 6.130326 43 H 7.369727 2.555279 4.509679 5.768241 5.451841 44 H 4.154743 2.315660 6.152689 3.361341 2.072819 45 H 3.493941 3.843438 6.773107 2.724634 2.043143 46 H 4.209974 4.652465 5.472923 2.626607 5.185003 47 H 3.464768 4.390638 6.573841 3.943764 5.962005 48 H 4.611183 3.469975 4.882252 3.361991 5.264102 6 7 8 9 10 6 N 0.000000 7 N 2.262876 0.000000 8 N 4.441571 6.435650 0.000000 9 N 9.183844 11.271773 7.633103 0.000000 10 C 1.321727 1.358182 5.736817 9.957023 0.000000 11 C 2.203814 1.321808 5.670645 11.346433 2.086681 12 C 2.433194 3.602927 3.376503 10.051512 3.472307 13 C 3.300470 4.419444 2.972269 10.015774 4.295618 14 C 4.609963 5.902241 2.478146 10.052635 5.731077 15 C 5.742540 6.941946 3.172656 10.365057 6.789776 16 C 4.708981 6.432062 1.304747 8.894476 5.982424 17 C 6.024098 8.037144 2.306654 7.760794 7.340253 18 C 5.238471 7.367700 1.378609 6.862937 6.544663 19 C 8.249261 10.395410 6.487260 1.163064 9.107410 20 C 5.628112 7.868425 2.462858 5.393499 6.850909 21 C 6.538059 8.792320 3.732575 4.832375 7.715859 22 C 7.264164 9.515896 4.877802 3.510128 8.333818 23 C 7.193534 9.404976 5.090139 2.592299 8.170801 24 C 6.373706 8.543766 4.252006 3.511433 7.354017 25 C 5.539886 7.737810 2.871013 4.834140 6.654068 26 C 4.033760 4.385128 4.429253 11.351385 4.667874 27 C 4.410499 4.499248 5.185513 11.517948 4.796490 28 C 5.498621 5.081119 6.535057 12.831771 5.648375 29 C 6.191078 5.538899 7.210539 13.923299 6.322354 30 C 5.929513 5.442143 6.691983 13.795936 6.224788 31 C 4.919703 4.885082 5.366958 12.576425 5.447210 32 H 2.100819 2.150900 6.355508 9.658653 1.081856 33 H 3.232641 2.148794 6.166628 12.291527 3.146614 34 H 3.247196 5.033965 1.916718 8.167363 4.388973 35 H 5.086244 6.135696 3.322264 10.948820 6.145619 36 H 6.893214 8.925606 3.350541 7.716920 8.192987 37 H 6.903110 9.111503 4.073287 5.635857 8.104769 38 H 8.093196 10.325053 5.836142 3.492077 9.130548 39 H 6.636639 8.693777 4.891986 3.494868 7.497346 40 H 5.132449 7.224710 2.524706 5.648323 6.224315 41 H 4.199322 4.564549 4.928017 10.709428 4.598693 42 H 7.139657 6.266659 8.283675 14.924775 7.149323 43 H 6.725915 6.112019 7.453353 14.709296 6.993321 44 H 3.260678 3.958121 4.089052 10.982962 4.117752 45 H 2.519285 4.186328 2.765972 9.227453 3.748315 46 H 5.644309 6.975025 2.990955 9.638839 6.676211 47 H 6.640194 7.930152 3.470090 10.544172 7.749319 48 H 6.089318 6.953957 4.179881 11.327727 6.994902 11 12 13 14 15 11 C 0.000000 12 C 2.524565 0.000000 13 C 3.388762 1.554224 0.000000 14 C 4.798774 2.544560 1.566221 0.000000 15 C 5.898190 3.919107 2.563772 1.534438 0.000000 16 C 5.452666 2.969490 2.522875 1.504267 2.481318 17 C 7.212942 4.789304 4.818572 3.915603 4.673139 18 C 6.675769 4.387634 4.271683 3.671105 4.347228 19 C 10.383868 8.973922 8.931723 8.921169 9.263586 20 C 7.392171 5.369034 5.284859 4.934025 5.478674 21 C 8.379516 6.411751 6.530171 6.146773 6.769548 22 C 9.260321 7.492320 7.597168 7.345129 7.885389 23 C 9.265062 7.684517 7.632053 7.544232 7.934379 24 C 8.381282 6.840525 6.600790 6.599560 6.872631 25 C 7.403694 5.641572 5.345192 5.237460 5.562328 26 C 3.317128 2.518119 1.524994 2.537912 2.998430 27 C 3.741876 3.586785 2.534301 3.622929 3.665010 28 C 4.408536 4.728596 3.809564 4.770507 4.656854 29 C 4.714794 5.088784 4.354173 5.125965 5.095358 30 C 4.378858 4.399515 3.851639 4.424461 4.636265 31 C 3.683394 3.113876 2.564738 3.127737 3.616363 32 H 3.131471 4.458967 5.220925 6.634595 7.640521 33 H 1.081069 2.860235 3.594270 4.874960 5.921368 34 H 4.394278 2.661275 1.923745 2.476278 3.072549 35 H 4.912051 2.737923 2.169051 1.093480 2.154571 36 H 8.130976 5.747374 5.877874 4.951785 5.672247 37 H 8.619816 6.563985 6.821782 6.313129 7.047505 38 H 10.096199 8.353196 8.558809 8.276124 8.864128 39 H 8.632709 7.297997 6.942249 7.075431 7.214481 40 H 6.856694 5.154871 4.629047 4.613512 4.790581 41 H 4.029721 3.826516 2.725394 3.862850 3.818090 42 H 5.547657 6.136990 5.438046 6.176698 6.058999 43 H 5.024640 5.080455 4.701004 5.099556 5.348804 44 H 2.722206 1.091211 2.189402 2.814671 4.226145 45 H 3.300998 1.091336 2.177555 2.731171 4.177300 46 H 6.082131 4.225620 2.786888 2.169895 1.092406 47 H 6.849155 4.711693 3.515118 2.171810 1.093040 48 H 5.881387 4.241644 2.830941 2.174930 1.092708 16 17 18 19 20 16 C 0.000000 17 C 2.433321 0.000000 18 C 2.229695 1.371871 0.000000 19 C 7.740755 6.611451 5.699879 0.000000 20 C 3.597256 2.535839 1.469537 4.230437 0.000000 21 C 4.722833 3.029002 2.502969 3.717951 1.403073 22 C 5.979350 4.406669 3.774514 2.452439 2.424829 23 C 6.327856 5.207201 4.270654 1.429236 2.801202 24 C 5.545033 4.944350 3.764555 2.452854 2.425106 25 C 4.161398 3.763889 2.486768 3.718974 1.402459 26 C 3.865337 6.248181 5.757879 10.295885 6.765828 27 C 4.872881 7.237980 6.553767 10.527722 7.370426 28 C 6.127709 8.531069 7.906742 11.862529 8.750319 29 C 6.579261 8.992340 8.555218 12.914391 9.549921 30 C 5.874879 8.222857 7.968385 12.735881 9.099138 31 C 4.533498 6.861071 6.616160 11.495568 7.771083 32 H 6.766655 7.938122 7.054427 8.902593 7.150106 33 H 5.732908 7.627689 7.224648 11.299220 8.088715 34 H 2.431061 4.181525 3.166409 7.104312 3.778836 35 H 2.119283 4.263773 4.332874 9.803784 5.702935 36 H 3.492116 1.080562 2.215685 6.607517 2.940390 37 H 4.829222 2.742003 2.729826 4.583340 2.163138 38 H 6.866915 5.070017 4.648529 2.674750 3.408171 39 H 6.187048 5.883379 4.634019 2.675892 3.408471 40 H 3.783199 4.034600 2.687247 4.593216 2.152228 41 H 4.889327 7.133891 6.273796 9.762182 6.903704 42 H 7.643480 10.059037 9.631592 13.931788 10.620129 43 H 6.520708 8.784630 8.671309 13.631086 9.876853 44 H 3.383725 5.143329 5.012081 9.889181 6.133637 45 H 2.554148 3.924898 3.538968 8.136063 4.485790 46 H 2.767144 4.797976 4.189083 8.574518 5.085193 47 H 2.690778 4.482559 4.395141 9.433945 5.581217 48 H 3.436310 5.707169 5.403770 10.242329 6.526815 21 22 23 24 25 21 C 0.000000 22 C 1.385203 0.000000 23 C 2.411816 1.402741 0.000000 24 C 2.790073 2.427805 1.401745 0.000000 25 C 2.415414 2.790015 2.411793 1.386223 0.000000 26 C 8.038720 9.080458 9.035662 7.927219 6.716363 27 C 8.702547 9.610733 9.366148 8.144266 7.059310 28 C 10.085842 10.994177 10.725082 9.481169 8.420621 29 C 10.849314 11.857326 11.714445 10.524961 9.383021 30 C 10.333167 11.441175 11.461185 10.366234 9.135289 31 C 8.979337 10.111187 10.192692 9.150213 7.887605 32 H 7.922836 8.373494 8.107633 7.346549 6.837438 33 H 9.103571 10.068853 10.130468 9.229307 8.171937 34 H 5.108975 6.003745 5.850933 4.734172 3.541311 35 H 6.804338 8.074435 8.403727 7.546528 6.171362 36 H 2.932343 4.252799 5.275536 5.288170 4.291234 37 H 1.085076 2.133078 3.389864 3.874911 3.403885 38 H 2.147335 1.084662 2.159171 3.410174 3.874649 39 H 3.874843 3.410468 2.158383 1.084778 2.148391 40 H 3.397309 3.874183 3.395171 2.143039 1.084191 41 H 8.253293 9.046862 8.671142 7.397515 6.413858 42 H 11.926518 12.923491 12.751657 11.541529 10.421490 43 H 11.064684 12.224891 12.327786 11.278514 10.014880 44 H 7.098110 8.256962 8.570618 7.793860 6.557320 45 H 5.426011 6.527685 6.827922 6.109287 4.918553 46 H 6.442096 7.429287 7.308237 6.150789 4.920441 47 H 6.779015 7.935141 8.090053 7.124720 5.812751 48 H 7.832578 8.935469 8.935624 7.822571 6.540390 26 27 28 29 30 26 C 0.000000 27 C 1.395911 0.000000 28 C 2.410304 1.386701 0.000000 29 C 2.829280 2.430473 1.386428 0.000000 30 C 2.445868 2.787276 2.383030 1.391386 0.000000 31 C 1.396728 2.380961 2.724299 2.396730 1.385629 32 H 5.638283 5.629420 6.454807 7.218821 7.226490 33 H 3.163239 3.683946 4.097668 4.094856 3.621589 34 H 3.196218 3.611383 4.996520 5.879397 5.636228 35 H 2.765113 4.043005 5.001112 5.058358 4.105299 36 H 7.302317 8.314190 9.602143 10.032832 9.218693 37 H 8.341812 9.146923 10.517392 11.167290 10.526693 38 H 10.058679 10.634547 12.020288 12.854104 12.391850 39 H 8.150246 8.182476 9.464976 10.601087 10.584235 40 H 5.897459 6.123885 7.462340 8.473559 8.317767 41 H 2.147496 1.082750 2.148322 3.405875 3.869937 42 H 3.913246 3.406977 2.148860 1.084163 2.164793 43 H 3.413056 3.871190 3.380956 2.164689 1.084449 44 H 2.742016 3.991976 4.931938 4.989361 4.054724 45 H 3.462762 4.491334 5.717432 6.141308 5.436166 46 H 3.324126 3.653948 4.733631 5.438515 5.221744 47 H 4.007964 4.727079 5.638553 5.959000 5.404780 48 H 2.666615 3.192122 3.927456 4.234302 3.845798 31 32 33 34 35 31 C 0.000000 32 H 6.485877 0.000000 33 H 3.118422 4.162490 0.000000 34 H 4.435592 5.020109 4.971536 0.000000 35 H 2.833864 7.123858 4.783822 3.479599 0.000000 36 H 7.858932 8.741193 8.550644 5.223978 5.207010 37 H 9.149369 8.377540 9.278953 5.637168 6.817713 38 H 11.045745 9.127354 10.908442 7.027147 8.943018 39 H 9.445595 7.402161 9.505392 5.022506 8.084621 40 H 7.129630 6.475842 7.585938 2.757311 5.630153 41 H 3.369531 5.288570 4.240780 3.171404 4.523045 42 H 3.390734 8.002087 4.862019 6.933425 6.065335 43 H 2.136356 8.015601 4.126201 6.557514 4.577490 44 H 2.809101 5.155181 2.682101 3.643057 2.561364 45 H 4.107631 4.597734 3.789301 2.556655 3.021122 46 H 4.247831 7.419806 6.259207 2.651604 3.062893 47 H 4.427762 8.597275 6.840039 3.881778 2.513499 48 H 3.064319 7.889435 5.745003 3.746692 2.475770 36 37 38 39 40 36 H 0.000000 37 H 2.312861 0.000000 38 H 4.712841 2.457188 0.000000 39 H 6.302142 4.959648 4.305822 0.000000 40 H 4.763133 4.300683 4.958827 2.472909 0.000000 41 H 8.210927 8.808444 10.092388 7.334067 5.433688 42 H 11.095616 12.250399 13.925613 11.576167 9.491735 43 H 9.731317 11.175120 13.144404 11.548648 9.238894 44 H 6.034504 7.109552 9.064480 8.308910 6.115112 45 H 4.830500 5.527237 7.346040 6.681076 4.607085 46 H 5.808964 6.878074 8.454568 6.377232 4.041253 47 H 5.372684 6.965341 8.864405 7.543126 5.155862 48 H 6.703278 8.112589 9.924791 8.087704 5.702735 41 42 43 44 45 41 H 0.000000 42 H 4.291290 0.000000 43 H 4.953930 2.522942 0.000000 44 H 4.477063 5.989586 4.533651 0.000000 45 H 4.567108 7.200580 6.087151 1.772235 0.000000 46 H 3.494828 6.393027 6.056471 4.767275 4.408127 47 H 4.896582 6.872472 5.984040 4.909722 4.823198 48 H 3.556776 5.130748 4.542091 4.415797 4.737552 46 47 48 46 H 0.000000 47 H 1.775401 0.000000 48 H 1.774650 1.771091 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2295882 0.0722157 0.0655256 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2351877640 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-53453.chk" B after Tr= -0.000015 -0.000008 0.000011 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40649283. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2229. Iteration 1 A*A^-1 deviation from orthogonality is 2.38D-15 for 1396 612. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2270. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 3595 1032. Error on total polarization charges = 0.00935 SCF Done: E(RAPF) = -1794.20712089 A.U. after 4 cycles NFock= 4 Conv=0.27D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000147 0.000000296 -0.000000077 2 9 0.000000340 0.000000753 0.000000541 3 9 0.000000025 0.000000691 0.000000041 4 8 0.000000003 -0.000000044 0.000000053 5 7 0.000000281 0.000000059 0.000000418 6 7 0.000000471 -0.000000364 0.000000275 7 7 0.000000582 -0.000000158 0.000000729 8 7 -0.000000307 0.000000033 -0.000000199 9 7 -0.000000507 -0.000001623 -0.000000920 10 6 0.000000487 -0.000000388 0.000000599 11 6 0.000000534 -0.000000043 0.000000657 12 6 0.000000143 -0.000000022 0.000000376 13 6 0.000000023 0.000000423 -0.000000017 14 6 -0.000000030 0.000000553 0.000000016 15 6 -0.000000180 0.000000574 -0.000000220 16 6 0.000000208 0.000000075 -0.000000056 17 6 -0.000000135 -0.000000128 -0.000000096 18 6 -0.000000137 -0.000000273 -0.000000313 19 6 -0.000000231 -0.000001503 -0.000000609 20 6 -0.000000201 -0.000000575 -0.000000255 21 6 -0.000000205 -0.000000723 -0.000000408 22 6 -0.000000215 -0.000001053 -0.000000512 23 6 -0.000000431 -0.000001074 -0.000000661 24 6 -0.000000371 -0.000000908 -0.000000675 25 6 -0.000000273 -0.000000665 -0.000000503 26 6 0.000000009 0.000000558 0.000000162 27 6 -0.000000050 0.000000559 0.000000132 28 6 0.000000053 0.000000641 0.000000382 29 6 0.000000145 0.000001006 0.000000242 30 6 0.000000195 0.000001015 0.000000407 31 6 0.000000249 0.000000660 0.000000623 32 1 0.000000480 -0.000000608 0.000000498 33 1 0.000000511 0.000000281 0.000000686 34 1 -0.000000076 -0.000000039 -0.000000105 35 1 -0.000000009 0.000000604 0.000000105 36 1 -0.000000070 -0.000000200 -0.000000150 37 1 -0.000000118 -0.000000677 -0.000000284 38 1 -0.000000209 -0.000001207 -0.000000488 39 1 -0.000000421 -0.000000989 -0.000000707 40 1 -0.000000349 -0.000000456 -0.000000494 41 1 -0.000000074 0.000000352 -0.000000079 42 1 0.000000155 0.000001145 0.000000375 43 1 0.000000254 0.000001200 0.000000575 44 1 0.000000329 0.000000340 0.000000397 45 1 0.000000239 -0.000000052 0.000000302 46 1 -0.000000378 0.000000454 -0.000000354 47 1 -0.000000359 0.000000700 -0.000000276 48 1 -0.000000233 0.000000800 -0.000000131 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001623 RMS 0.000000500 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000390 RMS 0.000000059 Search for a local minimum. Step number 212 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 212 DE= -1.46D-11 DEPred=-1.19D-11 R= 1.22D+00 Trust test= 1.22D+00 RLast= 6.96D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 ITU= 0 -1 -1 0 0 -1 -1 -1 0 0 -1 0 -1 -1 -1 0 -1 0 0 0 ITU= -1 -1 0 -1 -1 0 0 -1 0 0 -1 -1 -1 -1 0 0 -1 0 -1 -1 ITU= 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 ITU= -1 -1 0 -1 -1 -1 -1 0 -1 0 0 -1 0 -1 -1 -1 0 -1 0 0 Eigenvalues --- 0.00222 0.00286 0.00302 0.00402 0.00504 Eigenvalues --- 0.00813 0.00948 0.01268 0.01473 0.01637 Eigenvalues --- 0.01795 0.01929 0.02049 0.02068 0.02079 Eigenvalues --- 0.02129 0.02143 0.02154 0.02175 0.02186 Eigenvalues --- 0.02195 0.02202 0.02213 0.02229 0.02234 Eigenvalues --- 0.02255 0.02268 0.02290 0.02305 0.02413 Eigenvalues --- 0.02476 0.02502 0.03123 0.04586 0.04694 Eigenvalues --- 0.04884 0.05088 0.05497 0.05563 0.05582 Eigenvalues --- 0.05801 0.06104 0.06284 0.06627 0.07318 Eigenvalues --- 0.07400 0.08459 0.08638 0.09900 0.12600 Eigenvalues --- 0.15078 0.15507 0.15784 0.15944 0.15959 Eigenvalues --- 0.15994 0.16001 0.16002 0.16011 0.16021 Eigenvalues --- 0.16026 0.16121 0.16191 0.16967 0.18637 Eigenvalues --- 0.19119 0.19349 0.20690 0.21998 0.22062 Eigenvalues --- 0.22355 0.22818 0.23015 0.23409 0.23760 Eigenvalues --- 0.23982 0.24477 0.24678 0.24852 0.24981 Eigenvalues --- 0.25087 0.25173 0.25808 0.26404 0.26583 Eigenvalues --- 0.27226 0.28521 0.29405 0.30088 0.31096 Eigenvalues --- 0.32188 0.33623 0.34445 0.34502 0.34532 Eigenvalues --- 0.34671 0.34741 0.34816 0.34997 0.35354 Eigenvalues --- 0.35415 0.35439 0.35466 0.35496 0.35577 Eigenvalues --- 0.35686 0.35982 0.36126 0.36543 0.37110 Eigenvalues --- 0.39627 0.40892 0.41299 0.42137 0.42340 Eigenvalues --- 0.42872 0.44216 0.45320 0.45568 0.46570 Eigenvalues --- 0.46785 0.46879 0.47225 0.47366 0.47549 Eigenvalues --- 0.47935 0.48504 0.49181 0.51298 0.51475 Eigenvalues --- 0.52637 0.53756 0.54057 0.56218 0.59269 Eigenvalues --- 0.65091 0.67583 1.26679 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 212 211 210 209 208 207 206 205 204 203 RFO step: Lambda=-4.25395701D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.21648121D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001966 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28399 0.00000 0.00000 0.00000 0.00000 3.28399 R2 3.24078 0.00000 0.00000 0.00000 0.00000 3.24078 R3 2.56039 -0.00000 0.00000 -0.00000 -0.00000 2.56039 R4 2.54003 0.00000 0.00000 0.00000 0.00000 2.54003 R5 2.65202 0.00000 0.00000 0.00000 0.00000 2.65202 R6 1.84701 -0.00000 0.00000 0.00000 0.00000 1.84701 R7 2.55187 0.00000 0.00000 0.00000 0.00000 2.55187 R8 2.54376 -0.00000 0.00000 -0.00000 -0.00000 2.54375 R9 2.73198 0.00000 0.00000 0.00000 0.00000 2.73198 R10 2.49770 -0.00000 0.00000 -0.00000 -0.00000 2.49770 R11 2.56659 -0.00000 0.00000 0.00000 0.00000 2.56659 R12 2.49785 0.00000 0.00000 0.00000 0.00000 2.49785 R13 2.46561 -0.00000 0.00000 -0.00000 -0.00000 2.46561 R14 2.60519 0.00000 0.00000 -0.00000 -0.00000 2.60519 R15 2.19787 -0.00000 0.00000 -0.00000 -0.00000 2.19787 R16 2.04441 -0.00000 0.00000 -0.00000 -0.00000 2.04441 R17 2.04293 0.00000 0.00000 0.00000 0.00000 2.04293 R18 2.93706 -0.00000 0.00000 -0.00000 -0.00000 2.93706 R19 2.06209 0.00000 0.00000 0.00000 0.00000 2.06209 R20 2.06233 0.00000 0.00000 0.00000 0.00000 2.06233 R21 2.95973 -0.00000 0.00000 -0.00000 -0.00000 2.95973 R22 2.88182 -0.00000 0.00000 -0.00000 -0.00000 2.88182 R23 2.89967 -0.00000 0.00000 -0.00000 -0.00000 2.89967 R24 2.84265 0.00000 0.00000 -0.00000 -0.00000 2.84265 R25 2.06638 0.00000 0.00000 0.00000 0.00000 2.06638 R26 2.06435 -0.00000 0.00000 -0.00000 -0.00000 2.06435 R27 2.06555 0.00000 0.00000 0.00000 0.00000 2.06555 R28 2.06492 -0.00000 0.00000 -0.00000 -0.00000 2.06492 R29 2.59246 0.00000 0.00000 -0.00000 -0.00000 2.59246 R30 2.04197 0.00000 0.00000 0.00000 0.00000 2.04197 R31 2.77702 0.00000 0.00000 0.00000 0.00000 2.77702 R32 2.70086 0.00000 0.00000 0.00000 0.00000 2.70086 R33 2.65142 -0.00000 0.00000 -0.00000 -0.00000 2.65142 R34 2.65026 0.00000 0.00000 0.00000 0.00000 2.65026 R35 2.61765 0.00000 0.00000 0.00000 0.00000 2.61765 R36 2.05050 0.00000 0.00000 0.00000 0.00000 2.05050 R37 2.65080 -0.00000 0.00000 -0.00000 -0.00000 2.65080 R38 2.04971 0.00000 0.00000 0.00000 0.00000 2.04971 R39 2.64891 0.00000 0.00000 0.00000 0.00000 2.64891 R40 2.61958 -0.00000 0.00000 -0.00000 -0.00000 2.61958 R41 2.04993 0.00000 0.00000 -0.00000 -0.00000 2.04993 R42 2.04882 0.00000 0.00000 0.00000 0.00000 2.04882 R43 2.63789 -0.00000 0.00000 -0.00000 -0.00000 2.63789 R44 2.63943 -0.00000 0.00000 -0.00000 -0.00000 2.63943 R45 2.62049 -0.00000 0.00000 -0.00000 -0.00000 2.62049 R46 2.04610 -0.00000 0.00000 -0.00000 -0.00000 2.04610 R47 2.61997 0.00000 0.00000 0.00000 0.00000 2.61997 R48 2.62934 0.00000 0.00000 0.00000 0.00000 2.62934 R49 2.04877 0.00000 0.00000 0.00000 0.00000 2.04877 R50 2.61846 0.00000 0.00000 0.00000 0.00000 2.61846 R51 2.04931 0.00000 0.00000 0.00000 0.00000 2.04931 A1 1.56409 -0.00000 0.00000 -0.00000 -0.00000 1.56409 A2 1.85758 -0.00000 0.00000 0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000127 0.000006 NO RMS Displacement 0.000020 0.000004 NO Predicted change in Energy=-9.069454D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965002 7.977808 6.696178 2 9 0 -2.000555 10.814031 2.790448 3 9 0 2.384591 9.355880 -0.047435 4 8 0 1.084289 8.430110 4.473324 5 7 0 1.112231 11.209733 5.093615 6 7 0 2.117106 10.937280 5.953590 7 7 0 2.694594 12.634677 4.573026 8 7 0 -0.488042 7.380428 6.491698 9 7 0 3.764719 4.202458 11.976112 10 6 0 3.038849 11.816505 5.601006 11 6 0 1.474415 12.219250 4.280180 12 6 0 -0.110570 10.438700 5.111381 13 6 0 -0.053996 9.196426 4.179092 14 6 0 -1.351649 8.342115 4.377330 15 6 0 -1.365900 7.116376 3.454368 16 6 0 -1.473548 7.894170 5.808170 17 6 0 -2.183208 7.277923 8.052647 18 6 0 -0.863212 7.031637 7.771602 19 6 0 2.980864 4.684898 11.265098 20 6 0 0.124512 6.436284 8.682369 21 6 0 -0.109835 6.366578 10.063975 22 6 0 0.820467 5.791116 10.913781 23 6 0 2.016710 5.277017 10.391876 24 6 0 2.266420 5.348572 9.014409 25 6 0 1.326439 5.923419 8.173220 26 6 0 0.067775 9.647529 2.727444 27 6 0 1.184458 9.289985 1.969983 28 6 0 1.297012 9.716450 0.655297 29 6 0 0.330563 10.498859 0.042112 30 6 0 -0.788113 10.862853 0.785097 31 6 0 -0.898400 10.436317 2.098821 32 1 0 3.991808 11.872397 6.110080 33 1 0 0.826377 12.616676 3.511539 34 1 0 0.907649 7.989448 5.327673 35 1 0 -2.211409 8.975226 4.141364 36 1 0 -2.733400 7.070027 8.959113 37 1 0 -1.019820 6.780985 10.485380 38 1 0 0.631579 5.744541 11.980854 39 1 0 3.191751 4.951492 8.610884 40 1 0 1.515250 5.972329 7.106717 41 1 0 1.959310 8.679504 2.416374 42 1 0 0.452549 10.813420 -0.988218 43 1 0 -1.576573 11.472907 0.358253 44 1 0 -0.940312 11.089423 4.830615 45 1 0 -0.256500 10.114575 6.143205 46 1 0 -0.483918 6.497374 3.634078 47 1 0 -2.259245 6.513438 3.636407 48 1 0 -1.368437 7.423866 2.405819 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.922300 0.000000 3 F 8.717427 5.423033 0.000000 4 O 4.641380 4.246341 4.794277 0.000000 5 N 5.444022 3.892377 5.611245 2.848131 0.000000 6 N 5.927709 5.193823 6.211656 3.089304 1.350393 7 N 7.630546 5.341982 5.674088 4.503489 2.192111 8 N 2.556170 5.270349 7.410444 2.765482 4.379394 9 N 9.349873 12.701484 13.154018 9.019400 10.173808 10 C 7.209800 5.856602 6.195773 4.069354 2.082660 11 C 6.598128 4.033530 5.268354 3.814064 1.346097 12 C 4.088441 3.016563 5.831956 2.422652 1.445700 13 C 4.036670 2.886879 4.882178 1.403391 2.499969 14 C 2.848277 3.008262 5.879264 2.439416 3.847987 15 C 3.715982 3.810017 5.598587 2.961013 5.058048 16 C 1.737811 4.232017 7.163096 2.934549 4.264951 17 C 1.714949 6.342567 9.528589 4.981528 5.922408 18 C 2.543481 6.357039 8.779959 4.077638 5.341393 19 C 8.189726 11.584494 12.253449 7.984473 9.173466 20 C 3.983259 7.641683 9.478474 4.755268 6.053145 21 C 4.700011 8.732632 10.835068 6.077786 7.046565 22 C 6.074502 9.958734 11.631951 6.965155 7.957442 23 C 6.765347 10.226370 11.213905 6.770573 8.005421 24 C 6.297210 9.317511 9.909061 5.613801 7.145488 25 C 4.981830 7.997575 8.971100 4.475642 6.121680 26 C 5.266550 2.375434 3.626658 2.358709 3.021612 27 C 6.424697 3.624939 2.348326 2.648799 3.667115 28 C 7.594727 4.078909 1.344125 4.034508 4.686439 29 C 7.841749 3.617567 2.352329 4.948077 5.160817 30 C 6.928434 2.343892 3.609727 4.798661 4.721755 31 C 5.608101 1.354903 4.068389 3.687030 3.689119 32 H 7.994282 6.931704 6.843318 4.793953 3.124786 33 H 6.784952 3.429438 5.072190 4.303357 2.136391 34 H 4.107355 4.782618 5.739362 0.977393 3.235255 35 H 2.844260 2.291427 6.230101 3.356930 4.116600 36 H 2.449200 7.253072 10.608339 6.045402 6.846029 37 H 4.424271 8.742956 11.364871 6.579644 7.295930 38 H 6.771314 10.820879 12.680479 7.986253 8.805306 39 H 7.122521 9.757402 9.747647 5.801861 7.474033 40 H 4.925763 7.377882 7.961536 3.627833 5.625425 41 H 6.561855 4.514052 2.590116 2.249200 3.779844 42 H 8.875262 4.505112 2.596590 5.992303 6.130329 43 H 7.369718 2.555280 4.509679 5.768242 5.451842 44 H 4.154737 2.315651 6.152684 3.361341 2.072819 45 H 3.493928 3.843429 6.773109 2.724636 2.043143 46 H 4.209978 4.652464 5.472928 2.626609 5.185005 47 H 3.464775 4.390634 6.573841 3.943765 5.962004 48 H 4.611187 3.469976 4.882249 3.361989 5.264101 6 7 8 9 10 6 N 0.000000 7 N 2.262875 0.000000 8 N 4.441571 6.435652 0.000000 9 N 9.183857 11.271787 7.633104 0.000000 10 C 1.321727 1.358182 5.736817 9.957037 0.000000 11 C 2.203814 1.321808 5.670648 11.346445 2.086681 12 C 2.433195 3.602928 3.376505 10.051523 3.472307 13 C 3.300470 4.419447 2.972270 10.015779 4.295619 14 C 4.609961 5.902243 2.478146 10.052635 5.731077 15 C 5.742539 6.941950 3.172654 10.365052 6.789778 16 C 4.708978 6.432061 1.304747 8.894475 5.982421 17 C 6.024088 8.037134 2.306655 7.760792 7.340241 18 C 5.238465 7.367696 1.378609 6.862937 6.544657 19 C 8.249272 10.395421 6.487260 1.163064 9.107422 20 C 5.628111 7.868425 2.462858 5.393499 6.850908 21 C 6.538031 8.792293 3.732573 4.832375 7.715828 22 C 7.264144 9.515875 4.877800 3.510128 8.333794 23 C 7.193542 9.404983 5.090139 2.592299 8.170808 24 C 6.373741 8.543802 4.252008 3.511433 7.354055 25 C 5.539920 7.737844 2.871016 4.834140 6.654104 26 C 4.033762 4.385135 4.429254 11.351390 4.667879 27 C 4.410504 4.499257 5.185515 11.517956 4.796499 28 C 5.498626 5.081131 6.535059 12.831779 5.648386 29 C 6.191083 5.538912 7.210540 13.923306 6.322365 30 C 5.929516 5.442152 6.691982 13.795940 6.224795 31 C 4.919703 4.885088 5.366956 12.576429 5.447214 32 H 2.100819 2.150900 6.355508 9.658668 1.081856 33 H 3.232641 2.148794 6.166631 12.291539 3.146614 34 H 3.247195 5.033967 1.916719 8.167367 4.388974 35 H 5.086243 6.135698 3.322265 10.948822 6.145619 36 H 6.893202 8.925593 3.350540 7.716916 8.192973 37 H 6.903059 9.111450 4.073281 5.635858 8.104713 38 H 8.093161 10.325015 5.836139 3.492077 9.130507 39 H 6.636697 8.693837 4.891990 3.494868 7.497410 40 H 5.132511 7.224772 2.524712 5.648324 6.224380 41 H 4.199327 4.564558 4.928021 10.709437 4.598702 42 H 7.139663 6.266672 8.283675 14.924782 7.149335 43 H 6.725917 6.112028 7.453351 14.709299 6.993328 44 H 3.260679 3.958119 4.089057 10.982975 4.117751 45 H 2.519287 4.186327 2.765976 9.227467 3.748316 46 H 5.644309 6.975031 2.990952 9.638832 6.676215 47 H 6.640193 7.930155 3.470089 10.544167 7.749320 48 H 6.089316 6.953961 4.179879 11.327721 6.994903 11 12 13 14 15 11 C 0.000000 12 C 2.524565 0.000000 13 C 3.388764 1.554223 0.000000 14 C 4.798776 2.544559 1.566221 0.000000 15 C 5.898193 3.919106 2.563772 1.534438 0.000000 16 C 5.452665 2.969488 2.522874 1.504267 2.481318 17 C 7.212934 4.789299 4.818570 3.915603 4.673142 18 C 6.675767 4.387634 4.271683 3.671104 4.347228 19 C 10.383878 8.973931 8.931727 8.921169 9.263582 20 C 7.392172 5.369037 5.284861 4.934025 5.478672 21 C 8.379493 6.411737 6.530161 6.146770 6.769550 22 C 9.260304 7.492311 7.597162 7.345126 7.885389 23 C 9.265069 7.684525 7.632056 7.544231 7.934375 24 C 8.381313 6.840549 6.600803 6.599562 6.872622 25 C 7.403725 5.641597 5.345207 5.237463 5.562320 26 C 3.317133 2.518117 1.524993 2.537911 2.998430 27 C 3.741882 3.586785 2.534302 3.622929 3.665010 28 C 4.408543 4.728596 3.809564 4.770506 4.656853 29 C 4.714802 5.088782 4.354173 5.125963 5.095358 30 C 4.378864 4.399512 3.851637 4.424458 4.636263 31 C 3.683399 3.113872 2.564737 3.127734 3.616362 32 H 3.131471 4.458968 5.220927 6.634595 7.640523 33 H 1.081069 2.860235 3.594272 4.874963 5.921372 34 H 4.394279 2.661276 1.923746 2.476278 3.072548 35 H 4.912053 2.737922 2.169051 1.093480 2.154570 36 H 8.130967 5.747368 5.877872 4.951786 5.672251 37 H 8.619771 6.563954 6.821763 6.313123 7.047510 38 H 10.096168 8.353178 8.558798 8.276120 8.864132 39 H 8.632760 7.298034 6.942271 7.075436 7.214470 40 H 6.856748 5.154913 4.629074 4.613518 4.790566 41 H 4.029726 3.826518 2.725396 3.862852 3.818091 42 H 5.547665 6.136988 5.438046 6.176696 6.058998 43 H 5.024646 5.080451 4.701002 5.099552 5.348802 44 H 2.722204 1.091212 2.189401 2.814671 4.226144 45 H 3.300998 1.091336 2.177555 2.731169 4.177298 46 H 6.082136 4.225620 2.786890 2.169896 1.092406 47 H 6.849157 4.711692 3.515118 2.171809 1.093040 48 H 5.881390 4.241642 2.830940 2.174930 1.092708 16 17 18 19 20 16 C 0.000000 17 C 2.433321 0.000000 18 C 2.229695 1.371871 0.000000 19 C 7.740755 6.611449 5.699879 0.000000 20 C 3.597256 2.535839 1.469538 4.230436 0.000000 21 C 4.722831 3.029004 2.502969 3.717952 1.403073 22 C 5.979349 4.406671 3.774514 2.452439 2.424829 23 C 6.327855 5.207200 4.270653 1.429236 2.801201 24 C 5.545034 4.944347 3.764555 2.452854 2.425106 25 C 4.161400 3.763886 2.486768 3.718974 1.402459 26 C 3.865336 6.248179 5.757878 10.295889 6.765829 27 C 4.872882 7.237980 6.553768 10.527729 7.370429 28 C 6.127708 8.531068 7.906743 11.862536 8.750322 29 C 6.579259 8.992337 8.555217 12.914397 9.549922 30 C 5.874876 8.222852 7.968382 12.735884 9.099138 31 C 4.533495 6.861066 6.616157 11.495571 7.771082 32 H 6.766651 7.938109 7.054420 8.902605 7.150104 33 H 5.732908 7.627683 7.224647 11.299230 8.088717 34 H 2.431060 4.181524 3.166408 7.104315 3.778836 35 H 2.119283 4.263773 4.332874 9.803785 5.702936 36 H 3.492117 1.080562 2.215685 6.607513 2.940388 37 H 4.829218 2.742008 2.729825 4.583341 2.163138 38 H 6.866913 5.070020 4.648529 2.674750 3.408171 39 H 6.187050 5.883375 4.634019 2.675892 3.408471 40 H 3.783201 4.034594 2.687245 4.593216 2.152228 41 H 4.889330 7.133894 6.273800 9.762191 6.903710 42 H 7.643478 10.059034 9.631591 13.931795 10.620130 43 H 6.520704 8.784623 8.671304 13.631089 9.876851 44 H 3.383726 5.143327 5.012084 9.889193 6.133642 45 H 2.554145 3.924890 3.538967 8.136075 4.485794 46 H 2.767143 4.797978 4.189082 8.574512 5.085190 47 H 2.690779 4.482565 4.395142 9.433940 5.581217 48 H 3.436310 5.707172 5.403770 10.242324 6.526814 21 22 23 24 25 21 C 0.000000 22 C 1.385203 0.000000 23 C 2.411816 1.402741 0.000000 24 C 2.790074 2.427806 1.401745 0.000000 25 C 2.415414 2.790016 2.411793 1.386223 0.000000 26 C 8.038711 9.080451 9.035665 7.927232 6.716376 27 C 8.702541 9.610729 9.366154 8.144282 7.059325 28 C 10.085836 10.994173 10.725088 9.481185 8.420636 29 C 10.849306 11.857320 11.714450 10.524976 9.383034 30 C 10.333157 11.441167 11.461187 10.366246 9.135300 31 C 8.979326 10.111178 10.192694 9.150224 7.887615 32 H 7.922803 8.373466 8.107640 7.346591 6.837476 33 H 9.103551 10.068838 10.130475 9.229336 8.171966 34 H 5.108966 6.003738 5.850936 4.734185 3.541327 35 H 6.804335 8.074433 8.403728 7.546531 6.171366 36 H 2.932347 4.252801 5.275533 5.288163 4.291227 37 H 1.085076 2.133079 3.389864 3.874911 3.403885 38 H 2.147336 1.084662 2.159171 3.410175 3.874649 39 H 3.874843 3.410468 2.158383 1.084778 2.148391 40 H 3.397309 3.874184 3.395171 2.143039 1.084191 41 H 8.253290 9.046861 8.671150 7.397533 6.413876 42 H 11.926510 12.923486 12.751662 11.541544 10.421503 43 H 11.064672 12.224882 12.327787 11.278525 10.014889 44 H 7.098100 8.256956 8.570628 7.793885 6.557344 45 H 5.425996 6.527676 6.827932 6.109315 4.918582 46 H 6.442098 7.429286 7.308231 6.150777 4.920429 47 H 6.779024 7.935146 8.090049 7.124708 5.812738 48 H 7.832579 8.935469 8.935619 7.822563 6.540383 26 27 28 29 30 26 C 0.000000 27 C 1.395910 0.000000 28 C 2.410304 1.386701 0.000000 29 C 2.829280 2.430473 1.386428 0.000000 30 C 2.445868 2.787276 2.383030 1.391386 0.000000 31 C 1.396727 2.380961 2.724299 2.396730 1.385629 32 H 5.638289 5.629430 6.454820 7.218833 7.226498 33 H 3.163244 3.683950 4.097673 4.094862 3.621596 34 H 3.196219 3.611385 4.996523 5.879399 5.636228 35 H 2.765112 4.043004 5.001109 5.058354 4.105294 36 H 7.302315 8.314191 9.602142 10.032829 9.218688 37 H 8.341793 9.146908 10.517376 11.167272 10.526673 38 H 10.058668 10.634538 12.020279 12.854093 12.391837 39 H 8.150268 8.182501 9.465001 10.601110 10.584256 40 H 5.897484 6.123912 7.462365 8.473582 8.317788 41 H 2.147496 1.082750 2.148322 3.405875 3.869937 42 H 3.913246 3.406977 2.148860 1.084163 2.164793 43 H 3.413056 3.871190 3.380956 2.164690 1.084449 44 H 2.742011 3.991972 4.931932 4.989353 4.054715 45 H 3.462761 4.491336 5.717433 6.141307 5.436162 46 H 3.324128 3.653952 4.733635 5.438519 5.221747 47 H 4.007963 4.727078 5.638552 5.958997 5.404777 48 H 2.666614 3.192119 3.927453 4.234300 3.845797 31 32 33 34 35 31 C 0.000000 32 H 6.485882 0.000000 33 H 3.118427 4.162490 0.000000 34 H 4.435591 5.020110 4.971538 0.000000 35 H 2.833860 7.123858 4.783825 3.479599 0.000000 36 H 7.858927 8.741177 8.550637 5.223976 5.207011 37 H 9.149348 8.377479 9.278912 5.637150 6.817706 38 H 11.045731 9.127308 10.908414 7.027136 8.943015 39 H 9.445613 7.402233 9.505439 5.022527 8.084627 40 H 7.129651 6.475911 7.585987 2.757344 5.630159 41 H 3.369531 5.288580 4.240783 3.171409 4.523045 42 H 3.390734 8.002101 4.862025 6.933427 6.065331 43 H 2.136356 8.015608 4.126207 6.557514 4.577485 44 H 2.809093 5.155181 2.682099 3.643059 2.561364 45 H 4.107626 4.597734 3.789301 2.556659 3.021118 46 H 4.247833 7.419811 6.259213 2.651604 3.062893 47 H 4.427759 8.597277 6.840042 3.881778 2.513497 48 H 3.064319 7.889437 5.745007 3.746690 2.475770 36 37 38 39 40 36 H 0.000000 37 H 2.312876 0.000000 38 H 4.712847 2.457189 0.000000 39 H 6.302133 4.959649 4.305822 0.000000 40 H 4.763123 4.300683 4.958828 2.472910 0.000000 41 H 8.210931 8.808431 10.092381 7.334095 5.433719 42 H 11.095614 12.250382 13.925603 11.576190 9.491757 43 H 9.731310 11.175099 13.144390 11.548667 9.238912 44 H 6.034501 7.109524 9.064465 8.308946 6.115152 45 H 4.830491 5.527203 7.346022 6.681116 4.607131 46 H 5.808967 6.878079 8.454570 6.377217 4.041233 47 H 5.372691 6.965356 8.864416 7.543107 5.155838 48 H 6.703282 8.112592 9.924792 8.087694 5.702723 41 42 43 44 45 41 H 0.000000 42 H 4.291289 0.000000 43 H 4.953930 2.522943 0.000000 44 H 4.477061 5.989579 4.533642 0.000000 45 H 4.567112 7.200578 6.087145 1.772236 0.000000 46 H 3.494833 6.393030 6.056473 4.767275 4.408127 47 H 4.896583 6.872468 5.984035 4.909721 4.823196 48 H 3.556774 5.130746 4.542091 4.415795 4.737550 46 47 48 46 H 0.000000 47 H 1.775401 0.000000 48 H 1.774650 1.771091 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2295883 0.0722156 0.0655257 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2349789288 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-53453.chk" B after Tr= 0.000012 0.000006 -0.000009 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40649283. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1006. Iteration 1 A*A^-1 deviation from orthogonality is 3.63D-15 for 1362 733. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1006. Iteration 1 A^-1*A deviation from orthogonality is 2.82D-15 for 3053 2483. Error on total polarization charges = 0.00935 SCF Done: E(RAPF) = -1794.20712089 A.U. after 3 cycles NFock= 3 Conv=0.67D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000057 0.000000218 0.000000032 2 9 0.000000123 0.000000878 0.000000439 3 9 -0.000000094 0.000000703 0.000000161 4 8 -0.000000058 0.000000159 -0.000000129 5 7 0.000000546 -0.000000182 0.000000535 6 7 0.000000207 -0.000000287 0.000000397 7 7 0.000000595 -0.000000135 0.000000607 8 7 -0.000000084 -0.000000133 -0.000000170 9 7 -0.000000442 -0.000001641 -0.000000866 10 6 0.000000439 -0.000000488 0.000000511 11 6 0.000000380 0.000000094 0.000000640 12 6 0.000000365 0.000000280 0.000000374 13 6 0.000000067 0.000000174 0.000000299 14 6 -0.000000089 0.000000351 0.000000012 15 6 -0.000000300 0.000000604 -0.000000186 16 6 -0.000000121 0.000000234 -0.000000002 17 6 -0.000000082 -0.000000108 -0.000000172 18 6 -0.000000137 -0.000000177 -0.000000291 19 6 -0.000000328 -0.000001470 -0.000000696 20 6 -0.000000227 -0.000000540 -0.000000414 21 6 -0.000000191 -0.000000775 -0.000000383 22 6 -0.000000374 -0.000001001 -0.000000473 23 6 -0.000000307 -0.000001124 -0.000000636 24 6 -0.000000338 -0.000000890 -0.000000697 25 6 -0.000000345 -0.000000584 -0.000000509 26 6 0.000000111 0.000000507 0.000000335 27 6 0.000000138 0.000000439 0.000000052 28 6 0.000000022 0.000000822 -0.000000027 29 6 0.000000099 0.000000945 0.000000500 30 6 0.000000284 0.000000963 0.000000432 31 6 0.000000161 0.000000896 0.000000072 32 1 0.000000518 -0.000000648 0.000000503 33 1 0.000000538 0.000000283 0.000000715 34 1 -0.000000081 -0.000000075 -0.000000117 35 1 0.000000038 0.000000589 0.000000178 36 1 -0.000000140 -0.000000186 -0.000000206 37 1 -0.000000107 -0.000000741 -0.000000270 38 1 -0.000000230 -0.000001227 -0.000000490 39 1 -0.000000392 -0.000000961 -0.000000717 40 1 -0.000000293 -0.000000458 -0.000000468 41 1 -0.000000027 0.000000267 0.000000051 42 1 0.000000156 0.000001120 0.000000459 43 1 0.000000317 0.000001161 0.000000599 44 1 0.000000352 0.000000253 0.000000551 45 1 0.000000247 -0.000000027 0.000000283 46 1 -0.000000304 0.000000434 -0.000000332 47 1 -0.000000315 0.000000696 -0.000000301 48 1 -0.000000238 0.000000787 -0.000000182 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001641 RMS 0.000000499 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000404 RMS 0.000000061 Search for a local minimum. Step number 213 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 213 DE= -7.28D-12 DEPred=-9.07D-12 R= 8.02D-01 Trust test= 8.02D-01 RLast= 5.98D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 ITU= -1 0 -1 -1 0 0 -1 -1 -1 0 0 -1 0 -1 -1 -1 0 -1 0 0 ITU= 0 -1 -1 0 -1 -1 0 0 -1 0 0 -1 -1 -1 -1 0 0 -1 0 -1 ITU= -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 -1 ITU= 0 -1 -1 0 -1 -1 -1 -1 0 -1 0 0 -1 0 -1 -1 -1 0 -1 0 Eigenvalues --- 0.00222 0.00286 0.00302 0.00402 0.00504 Eigenvalues --- 0.00813 0.00948 0.01268 0.01473 0.01637 Eigenvalues --- 0.01795 0.01929 0.02049 0.02068 0.02079 Eigenvalues --- 0.02129 0.02143 0.02154 0.02175 0.02186 Eigenvalues --- 0.02195 0.02202 0.02213 0.02229 0.02234 Eigenvalues --- 0.02255 0.02268 0.02290 0.02305 0.02413 Eigenvalues --- 0.02476 0.02502 0.03123 0.04586 0.04694 Eigenvalues --- 0.04884 0.05088 0.05497 0.05563 0.05582 Eigenvalues --- 0.05801 0.06104 0.06284 0.06627 0.07318 Eigenvalues --- 0.07400 0.08459 0.08638 0.09900 0.12600 Eigenvalues --- 0.15078 0.15507 0.15784 0.15944 0.15959 Eigenvalues --- 0.15994 0.16001 0.16002 0.16011 0.16021 Eigenvalues --- 0.16026 0.16121 0.16191 0.16967 0.18637 Eigenvalues --- 0.19119 0.19349 0.20690 0.21998 0.22062 Eigenvalues --- 0.22355 0.22818 0.23015 0.23409 0.23760 Eigenvalues --- 0.23982 0.24477 0.24678 0.24852 0.24981 Eigenvalues --- 0.25087 0.25173 0.25808 0.26404 0.26583 Eigenvalues --- 0.27226 0.28521 0.29405 0.30088 0.31096 Eigenvalues --- 0.32188 0.33623 0.34445 0.34502 0.34532 Eigenvalues --- 0.34671 0.34741 0.34816 0.34997 0.35354 Eigenvalues --- 0.35415 0.35439 0.35466 0.35496 0.35577 Eigenvalues --- 0.35686 0.35982 0.36126 0.36543 0.37110 Eigenvalues --- 0.39627 0.40892 0.41299 0.42137 0.42340 Eigenvalues --- 0.42872 0.44216 0.45320 0.45568 0.46570 Eigenvalues --- 0.46785 0.46879 0.47225 0.47366 0.47549 Eigenvalues --- 0.47935 0.48504 0.49181 0.51298 0.51475 Eigenvalues --- 0.52637 0.53756 0.54057 0.56218 0.59269 Eigenvalues --- 0.65091 0.67583 1.26679 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 213 212 211 210 209 208 207 206 205 204 RFO step: Lambda=-4.96134530D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.21648125D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002272 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28399 0.00000 0.00000 -0.00000 -0.00000 3.28399 R2 3.24078 -0.00000 0.00000 -0.00000 -0.00000 3.24078 R3 2.56039 0.00000 0.00000 0.00000 0.00000 2.56040 R4 2.54003 -0.00000 0.00000 -0.00000 -0.00000 2.54003 R5 2.65202 -0.00000 0.00000 -0.00000 -0.00000 2.65202 R6 1.84701 0.00000 0.00000 -0.00000 -0.00000 1.84701 R7 2.55187 -0.00000 0.00000 -0.00000 -0.00000 2.55187 R8 2.54375 0.00000 0.00000 0.00000 0.00000 2.54375 R9 2.73198 -0.00000 0.00000 -0.00000 -0.00000 2.73198 R10 2.49770 -0.00000 0.00000 0.00000 0.00000 2.49770 R11 2.56659 0.00000 0.00000 0.00000 0.00000 2.56659 R12 2.49785 0.00000 0.00000 -0.00000 -0.00000 2.49785 R13 2.46561 -0.00000 0.00000 0.00000 0.00000 2.46561 R14 2.60519 -0.00000 0.00000 0.00000 0.00000 2.60519 R15 2.19787 -0.00000 0.00000 0.00000 0.00000 2.19787 R16 2.04441 0.00000 0.00000 0.00000 0.00000 2.04441 R17 2.04293 -0.00000 0.00000 -0.00000 -0.00000 2.04293 R18 2.93706 0.00000 0.00000 0.00000 0.00000 2.93706 R19 2.06209 -0.00000 0.00000 -0.00000 -0.00000 2.06209 R20 2.06233 -0.00000 0.00000 -0.00000 -0.00000 2.06233 R21 2.95973 0.00000 0.00000 0.00000 0.00000 2.95973 R22 2.88182 0.00000 0.00000 0.00000 0.00000 2.88182 R23 2.89967 0.00000 0.00000 0.00000 0.00000 2.89967 R24 2.84265 -0.00000 0.00000 0.00000 0.00000 2.84265 R25 2.06638 -0.00000 0.00000 -0.00000 -0.00000 2.06638 R26 2.06435 0.00000 0.00000 0.00000 0.00000 2.06435 R27 2.06555 -0.00000 0.00000 -0.00000 -0.00000 2.06555 R28 2.06492 0.00000 0.00000 0.00000 0.00000 2.06492 R29 2.59246 -0.00000 0.00000 0.00000 0.00000 2.59246 R30 2.04197 -0.00000 0.00000 -0.00000 -0.00000 2.04197 R31 2.77702 -0.00000 0.00000 -0.00000 -0.00000 2.77702 R32 2.70086 0.00000 0.00000 0.00000 0.00000 2.70086 R33 2.65142 0.00000 0.00000 0.00000 0.00000 2.65142 R34 2.65026 -0.00000 0.00000 -0.00000 -0.00000 2.65026 R35 2.61765 -0.00000 0.00000 -0.00000 -0.00000 2.61765 R36 2.05050 -0.00000 0.00000 -0.00000 -0.00000 2.05050 R37 2.65080 0.00000 0.00000 0.00000 0.00000 2.65080 R38 2.04971 0.00000 0.00000 0.00000 0.00000 2.04971 R39 2.64891 0.00000 0.00000 0.00000 0.00000 2.64891 R40 2.61958 0.00000 0.00000 0.00000 0.00000 2.61958 R41 2.04993 0.00000 0.00000 0.00000 0.00000 2.04993 R42 2.04882 -0.00000 0.00000 -0.00000 -0.00000 2.04882 R43 2.63789 0.00000 0.00000 0.00000 0.00000 2.63789 R44 2.63943 0.00000 0.00000 0.00000 0.00000 2.63943 R45 2.62049 0.00000 0.00000 0.00000 0.00000 2.62049 R46 2.04610 0.00000 0.00000 0.00000 0.00000 2.04610 R47 2.61997 -0.00000 0.00000 -0.00000 -0.00000 2.61997 R48 2.62934 -0.00000 0.00000 -0.00000 -0.00000 2.62934 R49 2.04877 -0.00000 0.00000 -0.00000 -0.00000 2.04877 R50 2.61846 -0.00000 0.00000 -0.00000 -0.00000 2.61846 R51 2.04931 -0.00000 0.00000 -0.00000 -0.00000 2.04931 A1 1.56409 -0.00000 0.00000 0.00000 0.00000 1.56409 A2 1.85758 0.00000 0.00000 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0.00000 0.00000 0.01275 D103 0.00008 0.00000 0.00000 0.00000 0.00000 0.00008 D104 3.14111 0.00000 0.00000 0.00000 0.00000 3.14111 D105 -0.01083 -0.00000 0.00000 -0.00000 -0.00000 -0.01083 D106 3.12856 -0.00000 0.00000 -0.00000 -0.00000 3.12856 D107 -3.13885 -0.00000 0.00000 -0.00000 -0.00000 -3.13886 D108 0.00054 -0.00000 0.00000 -0.00000 -0.00000 0.00054 D109 3.14109 0.00000 0.00000 -0.00000 -0.00000 3.14109 D110 -0.00063 -0.00000 0.00000 -0.00000 -0.00000 -0.00063 D111 0.00006 0.00000 0.00000 0.00000 0.00000 0.00006 D112 3.14153 -0.00000 0.00000 0.00000 0.00000 3.14153 D113 -3.14116 -0.00000 0.00000 -0.00000 -0.00000 -3.14116 D114 0.00016 -0.00000 0.00000 -0.00000 -0.00000 0.00016 D115 0.00055 -0.00000 0.00000 -0.00000 -0.00000 0.00055 D116 -3.14131 0.00000 0.00000 -0.00000 -0.00000 -3.14131 D117 0.00006 0.00000 0.00000 0.00000 0.00000 0.00006 D118 -3.14080 0.00000 0.00000 0.00000 0.00000 -3.14080 D119 -3.14126 -0.00000 0.00000 0.00000 0.00000 -3.14126 D120 0.00106 -0.00000 0.00000 0.00000 0.00000 0.00106 D121 3.13882 0.00000 0.00000 0.00000 0.00000 3.13882 D122 -0.00061 0.00000 0.00000 0.00000 0.00000 -0.00061 D123 -0.00349 0.00000 0.00000 0.00000 0.00000 -0.00349 D124 3.14026 0.00000 0.00000 0.00000 0.00000 3.14026 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000147 0.000006 NO RMS Displacement 0.000023 0.000004 NO Predicted change in Energy=-1.139463D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965008 7.977802 6.696179 2 9 0 -2.000554 10.814040 2.790447 3 9 0 2.384587 9.355868 -0.047433 4 8 0 1.084284 8.430106 4.473323 5 7 0 1.112239 11.209728 5.093613 6 7 0 2.117116 10.937272 5.953585 7 7 0 2.694608 12.634662 4.573013 8 7 0 -0.488046 7.380433 6.491701 9 7 0 3.764728 4.202477 11.976114 10 6 0 3.038863 11.816490 5.600993 11 6 0 1.474425 12.219241 4.280174 12 6 0 -0.110565 10.438701 5.111384 13 6 0 -0.054000 9.196426 4.179094 14 6 0 -1.351655 8.342120 4.377334 15 6 0 -1.365913 7.116382 3.454370 16 6 0 -1.473554 7.894173 5.808173 17 6 0 -2.183213 7.277916 8.052647 18 6 0 -0.863217 7.031635 7.771603 19 6 0 2.980871 4.684912 11.265099 20 6 0 0.124510 6.436285 8.682370 21 6 0 -0.109854 6.366542 10.063971 22 6 0 0.820450 5.791084 10.913777 23 6 0 2.016714 5.277026 10.391877 24 6 0 2.266440 5.348617 9.014415 25 6 0 1.326455 5.923460 8.173226 26 6 0 0.067772 9.647529 2.727445 27 6 0 1.184453 9.289979 1.969984 28 6 0 1.297010 9.716444 0.655298 29 6 0 0.330565 10.498857 0.042114 30 6 0 -0.788110 10.862856 0.785097 31 6 0 -0.898399 10.436322 2.098822 32 1 0 3.991825 11.872378 6.110063 33 1 0 0.826386 12.616669 3.511535 34 1 0 0.907643 7.989445 5.327673 35 1 0 -2.211413 8.975235 4.141371 36 1 0 -2.733408 7.070017 8.959111 37 1 0 -1.019856 6.780915 10.485374 38 1 0 0.631549 5.744480 11.980846 39 1 0 3.191786 4.951569 8.610894 40 1 0 1.515281 5.972397 7.106727 41 1 0 1.959302 8.679495 2.416376 42 1 0 0.452553 10.813417 -0.988216 43 1 0 -1.576566 11.472914 0.358252 44 1 0 -0.940307 11.089426 4.830624 45 1 0 -0.256491 10.114575 6.143209 46 1 0 -0.483932 6.497378 3.634076 47 1 0 -2.259259 6.513446 3.636412 48 1 0 -1.368454 7.423873 2.405821 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.922313 0.000000 3 F 8.717428 5.423034 0.000000 4 O 4.641383 4.246344 4.794273 0.000000 5 N 5.444034 3.892380 5.611241 2.848130 0.000000 6 N 5.927722 5.193826 6.211650 3.089304 1.350393 7 N 7.630559 5.341980 5.674075 4.503485 2.192111 8 N 2.556170 5.270353 7.410441 2.765481 4.379391 9 N 9.349874 12.701485 13.154007 9.019396 10.173794 10 C 7.209814 5.856603 6.195761 4.069351 2.082660 11 C 6.598140 4.033529 5.268347 3.814061 1.346097 12 C 4.088452 3.016569 5.831956 2.422651 1.445700 13 C 4.036674 2.886882 4.882178 1.403391 2.499969 14 C 2.848277 3.008267 5.879264 2.439416 3.847988 15 C 3.715976 3.810018 5.598587 2.961013 5.058047 16 C 1.737810 4.232024 7.163095 2.934550 4.264953 17 C 1.714948 6.342577 9.528587 4.981530 5.922418 18 C 2.543481 6.357047 8.779955 4.077638 5.341397 19 C 8.189727 11.584495 12.253439 7.984469 9.173454 20 C 3.983259 7.641688 9.478469 4.755267 6.053143 21 C 4.700010 8.732648 10.835073 6.077797 7.046590 22 C 6.074501 9.958747 11.631954 6.965164 7.957459 23 C 6.765348 10.226373 11.213896 6.770570 8.005412 24 C 6.297212 9.317503 9.909041 5.613785 7.145452 25 C 4.981832 7.997567 8.971081 4.475623 6.121645 26 C 5.266554 2.375434 3.626658 2.358708 3.021610 27 C 6.424699 3.624940 2.348326 2.648796 3.667112 28 C 7.594729 4.078909 1.344125 4.034505 4.686436 29 C 7.841754 3.617567 2.352329 4.948074 5.160814 30 C 6.928442 2.343892 3.609727 4.798660 4.721754 31 C 5.608109 1.354903 4.068389 3.687030 3.689119 32 H 7.994296 6.931705 6.843303 4.793949 3.124786 33 H 6.784962 3.429435 5.072186 4.303354 2.136391 34 H 4.107356 4.782621 5.739358 0.977393 3.235254 35 H 2.844261 2.291432 6.230103 3.356929 4.116600 36 H 2.449199 7.253082 10.608338 6.045404 6.846041 37 H 4.424269 8.742984 11.364886 6.579666 7.295979 38 H 6.771312 10.820899 12.680488 7.986268 8.805339 39 H 7.122523 9.757385 9.747617 5.801834 7.473977 40 H 4.925768 7.377863 7.961505 3.627797 5.625363 41 H 6.561853 4.514052 2.590116 2.249196 3.779841 42 H 8.875267 4.505111 2.596590 5.992300 6.130326 43 H 7.369728 2.555279 4.509679 5.768241 5.451842 44 H 4.154747 2.315660 6.152689 3.361341 2.072819 45 H 3.493943 3.843438 6.773107 2.724634 2.043143 46 H 4.209973 4.652464 5.472922 2.626608 5.185003 47 H 3.464765 4.390637 6.573841 3.943764 5.962005 48 H 4.611181 3.469974 4.882251 3.361991 5.264101 6 7 8 9 10 6 N 0.000000 7 N 2.262876 0.000000 8 N 4.441570 6.435649 0.000000 9 N 9.183842 11.271770 7.633104 0.000000 10 C 1.321727 1.358182 5.736815 9.957019 0.000000 11 C 2.203814 1.321808 5.670644 11.346430 2.086681 12 C 2.433194 3.602927 3.376502 10.051512 3.472307 13 C 3.300470 4.419444 2.972268 10.015774 4.295618 14 C 4.609962 5.902241 2.478147 10.052635 5.731076 15 C 5.742540 6.941946 3.172657 10.365058 6.789776 16 C 4.708981 6.432062 1.304747 8.894476 5.982424 17 C 6.024100 8.037146 2.306654 7.760794 7.340254 18 C 5.238470 7.367700 1.378609 6.862938 6.544662 19 C 8.249259 10.395407 6.487260 1.163064 9.107407 20 C 5.628111 7.868424 2.462858 5.393500 6.850908 21 C 6.538061 8.792323 3.732576 4.832375 7.715861 22 C 7.264166 9.515898 4.877802 3.510128 8.333819 23 C 7.193532 9.404973 5.090139 2.592299 8.170798 24 C 6.373699 8.543759 4.252006 3.511434 7.354010 25 C 5.539879 7.737803 2.871012 4.834140 6.654060 26 C 4.033760 4.385128 4.429253 11.351385 4.667874 27 C 4.410500 4.499248 5.185513 11.517948 4.796490 28 C 5.498621 5.081119 6.535057 12.831770 5.648376 29 C 6.191079 5.538900 7.210539 13.923298 6.322355 30 C 5.929514 5.442144 6.691983 13.795936 6.224789 31 C 4.919703 4.885082 5.366958 12.576425 5.447211 32 H 2.100819 2.150900 6.355506 9.658649 1.081856 33 H 3.232641 2.148794 6.166627 12.291525 3.146614 34 H 3.247195 5.033964 1.916718 8.167363 4.388972 35 H 5.086244 6.135696 3.322264 10.948821 6.145619 36 H 6.893216 8.925608 3.350540 7.716920 8.192989 37 H 6.903116 9.111510 4.073288 5.635857 8.104776 38 H 8.093200 10.325057 5.836142 3.492078 9.130553 39 H 6.636629 8.693766 4.891985 3.494869 7.497334 40 H 5.132438 7.224700 2.524706 5.648324 6.224303 41 H 4.199322 4.564549 4.928016 10.709427 4.598693 42 H 7.139658 6.266660 8.283675 14.924774 7.149325 43 H 6.725915 6.112021 7.453353 14.709296 6.993322 44 H 3.260678 3.958121 4.089053 10.982962 4.117752 45 H 2.519285 4.186328 2.765971 9.227453 3.748316 46 H 5.644309 6.975025 2.990956 9.638842 6.676211 47 H 6.640194 7.930151 3.470091 10.544174 7.749319 48 H 6.089318 6.953957 4.179882 11.327729 6.994901 11 12 13 14 15 11 C 0.000000 12 C 2.524565 0.000000 13 C 3.388762 1.554224 0.000000 14 C 4.798774 2.544560 1.566221 0.000000 15 C 5.898190 3.919107 2.563772 1.534438 0.000000 16 C 5.452667 2.969491 2.522875 1.504267 2.481318 17 C 7.212944 4.789306 4.818573 3.915603 4.673138 18 C 6.675770 4.387635 4.271683 3.671105 4.347228 19 C 10.383866 8.973921 8.931723 8.921169 9.263588 20 C 7.392170 5.369034 5.284859 4.934025 5.478674 21 C 8.379519 6.411754 6.530172 6.146774 6.769548 22 C 9.260323 7.492322 7.597169 7.345129 7.885389 23 C 9.265060 7.684517 7.632052 7.544232 7.934381 24 C 8.381276 6.840522 6.600788 6.599560 6.872632 25 C 7.403689 5.641569 5.345190 5.237460 5.562330 26 C 3.317128 2.518119 1.524994 2.537912 2.998430 27 C 3.741876 3.586785 2.534301 3.622929 3.665009 28 C 4.408537 4.728596 3.809564 4.770507 4.656853 29 C 4.714795 5.088784 4.354173 5.125965 5.095358 30 C 4.378859 4.399515 3.851639 4.424461 4.636264 31 C 3.683395 3.113876 2.564739 3.127737 3.616363 32 H 3.131471 4.458967 5.220925 6.634595 7.640521 33 H 1.081069 2.860235 3.594270 4.874960 5.921368 34 H 4.394277 2.661275 1.923745 2.476278 3.072550 35 H 4.912051 2.737923 2.169051 1.093480 2.154571 36 H 8.130979 5.747376 5.877875 4.951785 5.672246 37 H 8.619822 6.563991 6.821785 6.313130 7.047504 38 H 10.096204 8.353200 8.558812 8.276125 8.864128 39 H 8.632700 7.297992 6.942246 7.075431 7.214484 40 H 6.856685 5.154865 4.629043 4.613512 4.790583 41 H 4.029721 3.826516 2.725394 3.862850 3.818090 42 H 5.547657 6.136990 5.438046 6.176698 6.058998 43 H 5.024641 5.080455 4.701004 5.099556 5.348803 44 H 2.722206 1.091211 2.189402 2.814671 4.226145 45 H 3.300998 1.091336 2.177555 2.731171 4.177300 46 H 6.082131 4.225620 2.786888 2.169895 1.092406 47 H 6.849155 4.711693 3.515118 2.171810 1.093040 48 H 5.881387 4.241644 2.830941 2.174930 1.092708 16 17 18 19 20 16 C 0.000000 17 C 2.433321 0.000000 18 C 2.229695 1.371871 0.000000 19 C 7.740755 6.611451 5.699880 0.000000 20 C 3.597256 2.535839 1.469537 4.230437 0.000000 21 C 4.722833 3.029001 2.502969 3.717952 1.403073 22 C 5.979350 4.406669 3.774514 2.452440 2.424829 23 C 6.327856 5.207201 4.270654 1.429236 2.801202 24 C 5.545033 4.944350 3.764555 2.452855 2.425106 25 C 4.161398 3.763890 2.486768 3.718974 1.402459 26 C 3.865337 6.248181 5.757879 10.295885 6.765828 27 C 4.872881 7.237980 6.553766 10.527722 7.370425 28 C 6.127709 8.531069 7.906742 11.862528 8.750319 29 C 6.579261 8.992340 8.555218 12.914391 9.549920 30 C 5.874879 8.222857 7.968385 12.735881 9.099139 31 C 4.533499 6.861072 6.616161 11.495568 7.771084 32 H 6.766654 7.938123 7.054426 8.902589 7.150104 33 H 5.732908 7.627691 7.224648 11.299219 8.088715 34 H 2.431061 4.181525 3.166408 7.104312 3.778835 35 H 2.119283 4.263773 4.332874 9.803784 5.702935 36 H 3.492116 1.080562 2.215685 6.607517 2.940390 37 H 4.829223 2.742002 2.729826 4.583341 2.163138 38 H 6.866916 5.070016 4.648529 2.674751 3.408171 39 H 6.187047 5.883379 4.634019 2.675892 3.408471 40 H 3.783199 4.034600 2.687247 4.593216 2.152228 41 H 4.889327 7.133891 6.273796 9.762182 6.903704 42 H 7.643480 10.059037 9.631592 13.931788 10.620129 43 H 6.520708 8.784631 8.671309 13.631086 9.876853 44 H 3.383726 5.143332 5.012083 9.889182 6.133637 45 H 2.554148 3.924901 3.538969 8.136063 4.485791 46 H 2.767144 4.797975 4.189083 8.574520 5.085194 47 H 2.690778 4.482558 4.395141 9.433947 5.581218 48 H 3.436310 5.707168 5.403770 10.242330 6.526816 21 22 23 24 25 21 C 0.000000 22 C 1.385203 0.000000 23 C 2.411816 1.402741 0.000000 24 C 2.790073 2.427806 1.401745 0.000000 25 C 2.415414 2.790016 2.411793 1.386223 0.000000 26 C 8.038721 9.080459 9.035662 7.927217 6.716361 27 C 8.702548 9.610734 9.366148 8.144264 7.059308 28 C 10.085843 10.994178 10.725081 9.481167 8.420619 29 C 10.849315 11.857327 11.714445 10.524960 9.383019 30 C 10.333169 11.441176 11.461185 10.366232 9.135287 31 C 8.979339 10.111188 10.192692 9.150212 7.887603 32 H 7.922839 8.373495 8.107629 7.346541 6.837430 33 H 9.103574 10.068855 10.130466 9.229302 8.171933 34 H 5.108976 6.003746 5.850933 4.734170 3.541309 35 H 6.804339 8.074435 8.403727 7.546527 6.171361 36 H 2.932342 4.252798 5.275537 5.288170 4.291235 37 H 1.085076 2.133078 3.389864 3.874911 3.403885 38 H 2.147335 1.084662 2.159171 3.410175 3.874649 39 H 3.874843 3.410468 2.158384 1.084778 2.148391 40 H 3.397309 3.874183 3.395171 2.143039 1.084191 41 H 8.253294 9.046863 8.671142 7.397513 6.413856 42 H 11.926519 12.923492 12.751656 11.541527 10.421488 43 H 11.064685 12.224892 12.327786 11.278513 10.014878 44 H 7.098114 8.256964 8.570619 7.793858 6.557317 45 H 5.426014 6.527688 6.827922 6.109285 4.918550 46 H 6.442096 7.429287 7.308239 6.150791 4.920443 47 H 6.779015 7.935141 8.090054 7.124723 5.812754 48 H 7.832578 8.935470 8.935625 7.822573 6.540392 26 27 28 29 30 26 C 0.000000 27 C 1.395911 0.000000 28 C 2.410305 1.386701 0.000000 29 C 2.829280 2.430472 1.386428 0.000000 30 C 2.445868 2.787276 2.383030 1.391386 0.000000 31 C 1.396728 2.380961 2.724299 2.396730 1.385629 32 H 5.638284 5.629420 6.454808 7.218822 7.226491 33 H 3.163239 3.683946 4.097668 4.094856 3.621590 34 H 3.196218 3.611383 4.996520 5.879397 5.636228 35 H 2.765113 4.043006 5.001112 5.058359 4.105299 36 H 7.302317 8.314190 9.602143 10.032832 9.218694 37 H 8.341815 9.146926 10.517395 11.167293 10.526696 38 H 10.058681 10.634549 12.020290 12.854106 12.391853 39 H 8.150243 8.182473 9.464972 10.601084 10.584232 40 H 5.897456 6.123881 7.462336 8.473556 8.317764 41 H 2.147496 1.082750 2.148323 3.405875 3.869937 42 H 3.913246 3.406977 2.148860 1.084163 2.164793 43 H 3.413056 3.871190 3.380956 2.164689 1.084449 44 H 2.742015 3.991976 4.931937 4.989360 4.054723 45 H 3.462762 4.491334 5.717433 6.141308 5.436166 46 H 3.324125 3.653947 4.733630 5.438514 5.221744 47 H 4.007963 4.727078 5.638553 5.958999 5.404780 48 H 2.666615 3.192122 3.927456 4.234302 3.845797 31 32 33 34 35 31 C 0.000000 32 H 6.485878 0.000000 33 H 3.118422 4.162490 0.000000 34 H 4.435592 5.020107 4.971535 0.000000 35 H 2.833865 7.123858 4.783823 3.479599 0.000000 36 H 7.858934 8.741195 8.550647 5.223978 5.207010 37 H 9.149372 8.377546 9.278959 5.637170 6.817714 38 H 11.045747 9.127359 10.908446 7.027149 8.943019 39 H 9.445592 7.402148 9.505384 5.022503 8.084620 40 H 7.129627 6.475830 7.585930 2.757306 5.630152 41 H 3.369531 5.288570 4.240780 3.171404 4.523045 42 H 3.390734 8.002088 4.862019 6.933425 6.065336 43 H 2.136356 8.015602 4.126202 6.557514 4.577491 44 H 2.809100 5.155181 2.682101 3.643057 2.561365 45 H 4.107631 4.597734 3.789301 2.556655 3.021121 46 H 4.247831 7.419806 6.259206 2.651605 3.062893 47 H 4.427762 8.597275 6.840038 3.881778 2.513499 48 H 3.064318 7.889435 5.745002 3.746692 2.475770 36 37 38 39 40 36 H 0.000000 37 H 2.312859 0.000000 38 H 4.712840 2.457188 0.000000 39 H 6.302142 4.959648 4.305822 0.000000 40 H 4.763134 4.300683 4.958827 2.472909 0.000000 41 H 8.210927 8.808446 10.092390 7.334064 5.433684 42 H 11.095617 12.250402 13.925615 11.576164 9.491732 43 H 9.731319 11.175123 13.144407 11.548645 9.238891 44 H 6.034507 7.109557 9.064484 8.308906 6.115108 45 H 4.830503 5.527243 7.346044 6.681071 4.607079 46 H 5.808963 6.878073 8.454568 6.377236 4.041257 47 H 5.372682 6.965338 8.864404 7.543130 5.155867 48 H 6.703277 8.112588 9.924791 8.087706 5.702738 41 42 43 44 45 41 H 0.000000 42 H 4.291290 0.000000 43 H 4.953930 2.522942 0.000000 44 H 4.477063 5.989586 4.533651 0.000000 45 H 4.567108 7.200580 6.087151 1.772235 0.000000 46 H 3.494827 6.393026 6.056470 4.767275 4.408127 47 H 4.896581 6.872471 5.984039 4.909722 4.823198 48 H 3.556776 5.130747 4.542090 4.415796 4.737552 46 47 48 46 H 0.000000 47 H 1.775401 0.000000 48 H 1.774650 1.771091 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2295882 0.0722157 0.0655256 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2351636464 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-53453.chk" B after Tr= -0.000014 -0.000007 0.000011 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40649283. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 2639. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2421 615. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 2639. Iteration 1 A^-1*A deviation from orthogonality is 2.31D-15 for 1350 735. Error on total polarization charges = 0.00935 SCF Done: E(RAPF) = -1794.20712089 A.U. after 4 cycles NFock= 4 Conv=0.31D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000105 0.000000288 -0.000000079 2 9 0.000000378 0.000000739 0.000000517 3 9 0.000000046 0.000000688 0.000000020 4 8 -0.000000015 -0.000000033 0.000000055 5 7 0.000000241 0.000000072 0.000000391 6 7 0.000000494 -0.000000379 0.000000316 7 7 0.000000552 -0.000000192 0.000000743 8 7 -0.000000288 0.000000026 -0.000000207 9 7 -0.000000485 -0.000001638 -0.000000899 10 6 0.000000499 -0.000000351 0.000000565 11 6 0.000000576 -0.000000010 0.000000649 12 6 0.000000130 -0.000000036 0.000000366 13 6 0.000000033 0.000000423 -0.000000064 14 6 -0.000000026 0.000000553 0.000000010 15 6 -0.000000185 0.000000577 -0.000000227 16 6 0.000000142 0.000000113 -0.000000114 17 6 -0.000000143 -0.000000125 -0.000000100 18 6 -0.000000138 -0.000000289 -0.000000246 19 6 -0.000000324 -0.000001444 -0.000000694 20 6 -0.000000198 -0.000000575 -0.000000259 21 6 -0.000000177 -0.000000736 -0.000000403 22 6 -0.000000163 -0.000001075 -0.000000526 23 6 -0.000000433 -0.000001073 -0.000000671 24 6 -0.000000372 -0.000000918 -0.000000610 25 6 -0.000000265 -0.000000674 -0.000000468 26 6 0.000000047 0.000000560 0.000000101 27 6 -0.000000110 0.000000577 0.000000179 28 6 0.000000079 0.000000604 0.000000442 29 6 0.000000164 0.000001013 0.000000195 30 6 0.000000140 0.000001034 0.000000444 31 6 0.000000246 0.000000629 0.000000707 32 1 0.000000467 -0.000000613 0.000000496 33 1 0.000000519 0.000000271 0.000000705 34 1 -0.000000069 -0.000000044 -0.000000101 35 1 0.000000003 0.000000600 0.000000113 36 1 -0.000000075 -0.000000201 -0.000000146 37 1 -0.000000122 -0.000000673 -0.000000280 38 1 -0.000000206 -0.000001202 -0.000000503 39 1 -0.000000439 -0.000000986 -0.000000702 40 1 -0.000000345 -0.000000461 -0.000000508 41 1 -0.000000087 0.000000364 -0.000000092 42 1 0.000000158 0.000001153 0.000000350 43 1 0.000000245 0.000001209 0.000000562 44 1 0.000000339 0.000000336 0.000000405 45 1 0.000000239 -0.000000049 0.000000316 46 1 -0.000000378 0.000000453 -0.000000355 47 1 -0.000000356 0.000000698 -0.000000277 48 1 -0.000000233 0.000000795 -0.000000117 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001638 RMS 0.000000501 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000436 RMS 0.000000066 Search for a local minimum. Step number 214 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 214 DE= 2.27D-11 DEPred=-1.14D-11 R=-2.00D+00 Trust test=-2.00D+00 RLast= 6.71D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 ITU= 0 -1 0 -1 -1 0 0 -1 -1 -1 0 0 -1 0 -1 -1 -1 0 -1 0 ITU= 0 0 -1 -1 0 -1 -1 0 0 -1 0 0 -1 -1 -1 -1 0 0 -1 0 ITU= -1 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 ITU= -1 0 -1 -1 0 -1 -1 -1 -1 0 -1 0 0 -1 0 -1 -1 -1 0 -1 Eigenvalues --- 0.00222 0.00286 0.00302 0.00402 0.00504 Eigenvalues --- 0.00813 0.00948 0.01268 0.01473 0.01637 Eigenvalues --- 0.01795 0.01929 0.02049 0.02068 0.02079 Eigenvalues --- 0.02129 0.02143 0.02154 0.02175 0.02186 Eigenvalues --- 0.02195 0.02202 0.02213 0.02229 0.02234 Eigenvalues --- 0.02255 0.02268 0.02290 0.02305 0.02413 Eigenvalues --- 0.02476 0.02502 0.03123 0.04586 0.04694 Eigenvalues --- 0.04884 0.05088 0.05497 0.05563 0.05582 Eigenvalues --- 0.05801 0.06104 0.06284 0.06627 0.07318 Eigenvalues --- 0.07400 0.08459 0.08638 0.09900 0.12600 Eigenvalues --- 0.15078 0.15507 0.15784 0.15944 0.15959 Eigenvalues --- 0.15994 0.16001 0.16002 0.16011 0.16021 Eigenvalues --- 0.16026 0.16121 0.16191 0.16967 0.18637 Eigenvalues --- 0.19119 0.19349 0.20690 0.21998 0.22062 Eigenvalues --- 0.22355 0.22818 0.23015 0.23409 0.23760 Eigenvalues --- 0.23982 0.24477 0.24678 0.24852 0.24981 Eigenvalues --- 0.25087 0.25173 0.25808 0.26404 0.26583 Eigenvalues --- 0.27226 0.28521 0.29405 0.30088 0.31096 Eigenvalues --- 0.32188 0.33623 0.34445 0.34502 0.34532 Eigenvalues --- 0.34671 0.34741 0.34816 0.34997 0.35354 Eigenvalues --- 0.35415 0.35439 0.35466 0.35496 0.35577 Eigenvalues --- 0.35686 0.35982 0.36126 0.36543 0.37110 Eigenvalues --- 0.39627 0.40892 0.41299 0.42137 0.42340 Eigenvalues --- 0.42872 0.44216 0.45320 0.45568 0.46570 Eigenvalues --- 0.46785 0.46879 0.47225 0.47366 0.47549 Eigenvalues --- 0.47935 0.48504 0.49181 0.51298 0.51475 Eigenvalues --- 0.52637 0.53756 0.54057 0.56218 0.59269 Eigenvalues --- 0.65091 0.67583 1.26679 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 214 213 212 211 210 209 208 207 206 205 RFO step: Lambda=-5.36577413D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.21648121D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002290 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28399 0.00000 0.00000 0.00000 0.00000 3.28399 R2 3.24078 0.00000 0.00000 0.00000 0.00000 3.24078 R3 2.56040 -0.00000 0.00000 -0.00000 -0.00000 2.56039 R4 2.54003 0.00000 0.00000 0.00000 0.00000 2.54003 R5 2.65202 0.00000 0.00000 0.00000 0.00000 2.65202 R6 1.84701 0.00000 0.00000 0.00000 0.00000 1.84701 R7 2.55187 0.00000 0.00000 0.00000 0.00000 2.55187 R8 2.54375 -0.00000 0.00000 -0.00000 -0.00000 2.54375 R9 2.73198 0.00000 0.00000 0.00000 0.00000 2.73198 R10 2.49770 -0.00000 0.00000 -0.00000 -0.00000 2.49770 R11 2.56659 -0.00000 0.00000 -0.00000 -0.00000 2.56659 R12 2.49785 0.00000 0.00000 0.00000 0.00000 2.49785 R13 2.46561 -0.00000 0.00000 -0.00000 -0.00000 2.46561 R14 2.60519 0.00000 0.00000 -0.00000 -0.00000 2.60519 R15 2.19787 -0.00000 0.00000 -0.00000 -0.00000 2.19787 R16 2.04441 -0.00000 0.00000 -0.00000 -0.00000 2.04441 R17 2.04293 0.00000 0.00000 0.00000 0.00000 2.04293 R18 2.93706 -0.00000 0.00000 -0.00000 -0.00000 2.93706 R19 2.06209 0.00000 0.00000 0.00000 0.00000 2.06209 R20 2.06233 0.00000 0.00000 0.00000 0.00000 2.06233 R21 2.95973 -0.00000 0.00000 -0.00000 -0.00000 2.95973 R22 2.88182 -0.00000 0.00000 -0.00000 -0.00000 2.88182 R23 2.89967 -0.00000 0.00000 -0.00000 -0.00000 2.89967 R24 2.84265 0.00000 0.00000 -0.00000 -0.00000 2.84265 R25 2.06638 0.00000 0.00000 0.00000 0.00000 2.06638 R26 2.06435 -0.00000 0.00000 -0.00000 -0.00000 2.06435 R27 2.06555 0.00000 0.00000 0.00000 0.00000 2.06555 R28 2.06492 -0.00000 0.00000 -0.00000 -0.00000 2.06492 R29 2.59246 0.00000 0.00000 -0.00000 -0.00000 2.59246 R30 2.04197 0.00000 0.00000 0.00000 0.00000 2.04197 R31 2.77702 0.00000 0.00000 0.00000 0.00000 2.77702 R32 2.70086 0.00000 0.00000 0.00000 0.00000 2.70086 R33 2.65142 -0.00000 0.00000 -0.00000 -0.00000 2.65142 R34 2.65026 0.00000 0.00000 0.00000 0.00000 2.65026 R35 2.61765 0.00000 0.00000 0.00000 0.00000 2.61765 R36 2.05050 0.00000 0.00000 0.00000 0.00000 2.05050 R37 2.65080 -0.00000 0.00000 -0.00000 -0.00000 2.65080 R38 2.04971 -0.00000 0.00000 0.00000 0.00000 2.04971 R39 2.64891 -0.00000 0.00000 0.00000 0.00000 2.64891 R40 2.61958 -0.00000 0.00000 -0.00000 -0.00000 2.61958 R41 2.04993 -0.00000 0.00000 -0.00000 -0.00000 2.04993 R42 2.04882 0.00000 0.00000 0.00000 0.00000 2.04882 R43 2.63789 -0.00000 0.00000 -0.00000 -0.00000 2.63789 R44 2.63943 -0.00000 0.00000 -0.00000 -0.00000 2.63943 R45 2.62049 -0.00000 0.00000 -0.00000 -0.00000 2.62049 R46 2.04610 -0.00000 0.00000 -0.00000 -0.00000 2.04610 R47 2.61997 0.00000 0.00000 0.00000 0.00000 2.61997 R48 2.62934 0.00000 0.00000 0.00000 0.00000 2.62934 R49 2.04877 0.00000 0.00000 0.00000 0.00000 2.04877 R50 2.61846 0.00000 0.00000 0.00000 0.00000 2.61846 R51 2.04931 0.00000 0.00000 0.00000 0.00000 2.04931 A1 1.56409 0.00000 0.00000 -0.00000 -0.00000 1.56409 A2 1.85758 0.00000 0.00000 0.00000 0.00000 1.85758 A3 1.91338 -0.00000 0.00000 -0.00000 -0.00000 1.91338 A4 2.11061 0.00000 0.00000 0.00000 0.00000 2.11061 A5 2.25878 0.00000 0.00000 0.00000 0.00000 2.25878 A6 1.78733 0.00000 0.00000 0.00000 0.00000 1.78734 A7 1.78476 0.00000 0.00000 -0.00000 -0.00000 1.78476 A8 1.96107 0.00000 0.00000 0.00000 0.00000 1.96107 A9 2.01072 -0.00000 0.00000 -0.00000 -0.00000 2.01072 A10 2.12132 0.00000 0.00000 0.00000 0.00000 2.12132 A11 2.15113 0.00000 0.00000 -0.00000 -0.00000 2.15113 A12 1.92858 0.00000 0.00000 0.00000 0.00000 1.92858 A13 2.14607 -0.00000 0.00000 -0.00000 -0.00000 2.14607 A14 2.20848 -0.00000 0.00000 -0.00000 -0.00000 2.20848 A15 1.96939 0.00000 0.00000 0.00000 0.00000 1.96939 A16 1.89858 -0.00000 0.00000 -0.00000 -0.00000 1.89858 A17 1.85784 -0.00000 0.00000 0.00000 0.00000 1.85784 A18 1.92835 -0.00000 0.00000 -0.00000 -0.00000 1.92835 A19 1.91199 -0.00000 0.00000 0.00000 0.00000 1.91199 A20 1.89515 0.00000 0.00000 0.00000 0.00000 1.89515 A21 1.91794 0.00000 0.00000 0.00000 0.00000 1.91794 A22 1.92584 0.00000 0.00000 -0.00000 -0.00000 1.92584 A23 1.87164 0.00000 0.00000 0.00000 0.00000 1.87165 A24 1.90700 -0.00000 0.00000 -0.00000 -0.00000 1.90699 A25 1.91502 -0.00000 0.00000 -0.00000 -0.00000 1.91502 A26 1.92623 -0.00000 0.00000 -0.00000 -0.00000 1.92623 A27 1.94689 0.00000 0.00000 0.00000 0.00000 1.94689 A28 1.92833 -0.00000 0.00000 -0.00000 -0.00000 1.92833 A29 1.88421 -0.00000 0.00000 0.00000 0.00000 1.88421 A30 1.91082 -0.00000 0.00000 0.00000 0.00000 1.91082 A31 1.90224 -0.00000 0.00000 -0.00000 -0.00000 1.90224 A32 1.89015 0.00000 0.00000 0.00000 0.00000 1.89015 A33 1.92431 0.00000 0.00000 0.00000 0.00000 1.92431 A34 1.92629 -0.00000 0.00000 -0.00000 -0.00000 1.92629 A35 1.93096 -0.00000 0.00000 -0.00000 -0.00000 1.93095 A36 1.89643 0.00000 0.00000 0.00000 0.00000 1.89643 A37 1.89567 0.00000 0.00000 0.00000 0.00000 1.89567 A38 1.88930 0.00000 0.00000 0.00000 0.00000 1.88930 A39 1.98177 -0.00000 0.00000 -0.00000 -0.00000 1.98177 A40 2.14274 -0.00000 0.00000 -0.00000 -0.00000 2.14274 A41 2.15838 0.00000 0.00000 0.00000 0.00000 2.15838 A42 1.92822 -0.00000 0.00000 -0.00000 -0.00000 1.92822 A43 2.10590 0.00000 0.00000 0.00000 0.00000 2.10590 A44 2.24880 -0.00000 0.00000 -0.00000 -0.00000 2.24879 A45 1.98955 -0.00000 0.00000 0.00000 0.00000 1.98955 A46 2.08860 0.00000 0.00000 0.00000 0.00000 2.08861 A47 2.20493 -0.00000 0.00000 -0.00000 -0.00000 2.20493 A48 2.11548 0.00000 0.00000 -0.00000 -0.00000 2.11548 A49 2.09345 -0.00000 0.00000 -0.00000 -0.00000 2.09345 A50 2.07426 0.00000 0.00000 0.00000 0.00000 2.07426 A51 2.10897 -0.00000 0.00000 -0.00000 -0.00000 2.10897 A52 2.09847 -0.00000 0.00000 -0.00000 -0.00000 2.09847 A53 2.07560 0.00000 0.00000 0.00000 0.00000 2.07560 A54 2.09063 0.00000 0.00000 -0.00000 -0.00000 2.09063 A55 2.09951 0.00000 0.00000 0.00000 0.00000 2.09951 A56 2.09301 -0.00000 0.00000 -0.00000 -0.00000 2.09301 A57 2.09417 -0.00000 0.00000 -0.00000 -0.00000 2.09417 A58 2.09597 -0.00000 0.00000 -0.00000 -0.00000 2.09597 A59 2.09304 0.00000 0.00000 0.00000 0.00000 2.09304 A60 2.09057 -0.00000 0.00000 -0.00000 -0.00000 2.09057 A61 2.09303 -0.00000 0.00000 -0.00000 -0.00000 2.09303 A62 2.09958 0.00000 0.00000 0.00000 0.00000 2.09958 A63 2.10886 -0.00000 0.00000 -0.00000 -0.00000 2.10886 A64 2.08274 -0.00000 0.00000 -0.00000 -0.00000 2.08274 A65 2.09156 0.00000 0.00000 0.00000 0.00000 2.09156 A66 2.09976 0.00000 0.00000 0.00000 0.00000 2.09976 A67 2.14152 -0.00000 0.00000 -0.00000 -0.00000 2.14152 A68 2.04182 0.00000 0.00000 0.00000 0.00000 2.04182 A69 2.09510 0.00000 0.00000 -0.00000 -0.00000 2.09510 A70 2.08655 0.00000 0.00000 0.00000 0.00000 2.08655 A71 2.10154 -0.00000 0.00000 -0.00000 -0.00000 2.10154 A72 2.07013 0.00000 0.00000 0.00000 0.00000 2.07013 A73 2.07623 -0.00000 0.00000 -0.00000 -0.00000 2.07623 A74 2.13682 -0.00000 0.00000 0.00000 0.00000 2.13682 A75 2.06226 -0.00000 0.00000 -0.00000 -0.00000 2.06226 A76 2.10090 0.00000 0.00000 0.00000 0.00000 2.10090 A77 2.12003 0.00000 0.00000 0.00000 0.00000 2.12003 A78 2.08259 -0.00000 0.00000 -0.00000 -0.00000 2.08259 A79 2.11945 0.00000 0.00000 0.00000 0.00000 2.11945 A80 2.08114 0.00000 0.00000 -0.00000 -0.00000 2.08114 A81 2.08334 -0.00000 0.00000 -0.00000 -0.00000 2.08334 A82 2.05206 0.00000 0.00000 0.00000 0.00000 2.05206 A83 2.14778 0.00000 0.00000 0.00000 0.00000 2.14778 A84 3.14103 -0.00000 0.00000 0.00000 0.00000 3.14103 A85 3.14245 0.00000 0.00000 0.00000 0.00000 3.14245 D1 0.00082 0.00000 0.00000 0.00000 0.00000 0.00082 D2 3.11686 0.00000 0.00000 0.00000 0.00000 3.11686 D3 0.00676 -0.00000 0.00000 -0.00000 -0.00000 0.00676 D4 -3.11186 -0.00000 0.00000 0.00000 0.00000 -3.11186 D5 1.27052 -0.00000 0.00000 0.00000 0.00000 1.27052 D6 -0.83348 0.00000 0.00000 0.00000 0.00000 -0.83348 D7 -2.93207 -0.00000 0.00000 0.00000 0.00000 -2.93207 D8 0.00186 0.00000 0.00000 0.00000 0.00000 0.00187 D9 3.11518 0.00000 0.00000 0.00000 0.00000 3.11518 D10 -0.00285 -0.00000 0.00000 -0.00000 -0.00000 -0.00285 D11 -3.13384 -0.00000 0.00000 -0.00000 -0.00000 -3.13384 D12 -3.11304 -0.00000 0.00000 -0.00000 -0.00000 -3.11304 D13 0.03915 -0.00000 0.00000 -0.00000 -0.00000 0.03915 D14 -1.56342 -0.00000 0.00000 0.00000 0.00000 -1.56341 D15 2.57340 0.00000 0.00000 0.00000 0.00000 2.57340 D16 0.53431 0.00000 0.00000 0.00000 0.00000 0.53431 D17 1.54369 -0.00000 0.00000 0.00000 0.00000 1.54370 D18 -0.60268 0.00000 0.00000 0.00001 0.00001 -0.60267 D19 -2.64177 0.00000 0.00000 0.00001 0.00001 -2.64176 D20 -0.00034 -0.00000 0.00000 -0.00000 -0.00000 -0.00034 D21 3.13368 -0.00000 0.00000 -0.00000 -0.00000 3.13367 D22 -0.00129 0.00000 0.00000 0.00000 0.00000 -0.00129 D23 -3.13516 0.00000 0.00000 0.00000 0.00000 -3.13516 D24 0.00243 0.00000 0.00000 0.00000 0.00000 0.00243 D25 3.13295 -0.00000 0.00000 -0.00000 -0.00000 3.13295 D26 -0.00822 -0.00000 0.00000 0.00000 0.00000 -0.00822 D27 -3.12400 -0.00000 0.00000 -0.00000 -0.00000 -3.12400 D28 0.01375 -0.00000 0.00000 -0.00000 -0.00000 0.01375 D29 3.14111 -0.00000 0.00000 -0.00000 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0.00000 0.00000 3.14057 D85 0.00632 -0.00000 0.00000 0.00000 0.00000 0.00632 D86 3.13841 -0.00000 0.00000 -0.00000 -0.00000 3.13841 D87 -3.11651 0.00000 0.00000 0.00000 0.00000 -3.11651 D88 0.01558 0.00000 0.00000 0.00000 0.00000 0.01558 D89 3.13927 0.00000 0.00000 0.00000 0.00000 3.13927 D90 0.00104 0.00000 0.00000 0.00000 0.00000 0.00104 D91 0.00714 0.00000 0.00000 0.00000 0.00000 0.00714 D92 -3.13109 0.00000 0.00000 0.00000 0.00000 -3.13109 D93 3.14085 0.00000 0.00000 -0.00000 -0.00000 3.14085 D94 0.00278 0.00000 0.00000 0.00000 0.00000 0.00279 D95 -0.00411 0.00000 0.00000 -0.00000 -0.00000 -0.00411 D96 3.14101 0.00000 0.00000 -0.00000 -0.00000 3.14101 D97 -0.00013 -0.00000 0.00000 -0.00000 -0.00000 -0.00013 D98 -3.13335 0.00000 0.00000 -0.00000 -0.00000 -3.13335 D99 3.13792 -0.00000 0.00000 -0.00000 -0.00000 3.13792 D100 0.00470 0.00000 0.00000 -0.00000 -0.00000 0.00470 D101 -3.12829 0.00000 0.00000 -0.00000 -0.00000 -3.12829 D102 0.01275 0.00000 0.00000 -0.00000 -0.00000 0.01275 D103 0.00008 -0.00000 0.00000 -0.00000 -0.00000 0.00008 D104 3.14111 -0.00000 0.00000 -0.00000 -0.00000 3.14111 D105 -0.01083 0.00000 0.00000 0.00000 0.00000 -0.01083 D106 3.12856 0.00000 0.00000 0.00000 0.00000 3.12856 D107 -3.13886 0.00000 0.00000 0.00000 0.00000 -3.13885 D108 0.00054 0.00000 0.00000 0.00000 0.00000 0.00054 D109 3.14109 -0.00000 0.00000 0.00000 0.00000 3.14109 D110 -0.00063 0.00000 0.00000 0.00000 0.00000 -0.00063 D111 0.00006 -0.00000 0.00000 -0.00000 -0.00000 0.00006 D112 3.14153 0.00000 0.00000 -0.00000 -0.00000 3.14153 D113 -3.14116 0.00000 0.00000 0.00000 0.00000 -3.14116 D114 0.00016 0.00000 0.00000 0.00000 0.00000 0.00016 D115 0.00055 0.00000 0.00000 0.00000 0.00000 0.00055 D116 -3.14131 0.00000 0.00000 0.00000 0.00000 -3.14131 D117 0.00006 -0.00000 0.00000 -0.00000 -0.00000 0.00006 D118 -3.14080 -0.00000 0.00000 -0.00000 -0.00000 -3.14080 D119 -3.14126 0.00000 0.00000 -0.00000 -0.00000 -3.14126 D120 0.00106 -0.00000 0.00000 -0.00000 -0.00000 0.00106 D121 3.13882 -0.00000 0.00000 -0.00000 -0.00000 3.13882 D122 -0.00061 -0.00000 0.00000 -0.00000 -0.00000 -0.00061 D123 -0.00349 -0.00000 0.00000 -0.00000 -0.00000 -0.00349 D124 3.14026 -0.00000 0.00000 -0.00000 -0.00000 3.14026 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000148 0.000006 NO RMS Displacement 0.000023 0.000004 NO Predicted change in Energy=-1.189290D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965002 7.977807 6.696177 2 9 0 -2.000555 10.814031 2.790448 3 9 0 2.384591 9.355880 -0.047435 4 8 0 1.084289 8.430110 4.473324 5 7 0 1.112231 11.209733 5.093615 6 7 0 2.117106 10.937280 5.953590 7 7 0 2.694595 12.634678 4.573027 8 7 0 -0.488042 7.380428 6.491698 9 7 0 3.764719 4.202458 11.976113 10 6 0 3.038849 11.816505 5.601006 11 6 0 1.474416 12.219250 4.280180 12 6 0 -0.110570 10.438701 5.111381 13 6 0 -0.053996 9.196426 4.179092 14 6 0 -1.351648 8.342115 4.377330 15 6 0 -1.365900 7.116376 3.454368 16 6 0 -1.473548 7.894170 5.808170 17 6 0 -2.183208 7.277922 8.052646 18 6 0 -0.863212 7.031637 7.771602 19 6 0 2.980864 4.684898 11.265098 20 6 0 0.124512 6.436284 8.682369 21 6 0 -0.109834 6.366579 10.063975 22 6 0 0.820467 5.791116 10.913782 23 6 0 2.016710 5.277017 10.391876 24 6 0 2.266420 5.348571 9.014409 25 6 0 1.326439 5.923419 8.173220 26 6 0 0.067775 9.647529 2.727444 27 6 0 1.184457 9.289985 1.969983 28 6 0 1.297011 9.716450 0.655297 29 6 0 0.330563 10.498860 0.042112 30 6 0 -0.788114 10.862853 0.785097 31 6 0 -0.898400 10.436317 2.098821 32 1 0 3.991808 11.872397 6.110081 33 1 0 0.826377 12.616676 3.511539 34 1 0 0.907649 7.989448 5.327673 35 1 0 -2.211409 8.975226 4.141364 36 1 0 -2.733401 7.070026 8.959113 37 1 0 -1.019820 6.780985 10.485380 38 1 0 0.631580 5.744541 11.980854 39 1 0 3.191751 4.951491 8.610885 40 1 0 1.515250 5.972329 7.106717 41 1 0 1.959310 8.679504 2.416374 42 1 0 0.452548 10.813420 -0.988218 43 1 0 -1.576573 11.472907 0.358253 44 1 0 -0.940312 11.089424 4.830615 45 1 0 -0.256500 10.114576 6.143205 46 1 0 -0.483918 6.497374 3.634078 47 1 0 -2.259245 6.513438 3.636407 48 1 0 -1.368437 7.423866 2.405819 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.922300 0.000000 3 F 8.717427 5.423033 0.000000 4 O 4.641381 4.246341 4.794277 0.000000 5 N 5.444023 3.892377 5.611245 2.848131 0.000000 6 N 5.927710 5.193822 6.211656 3.089304 1.350393 7 N 7.630547 5.341982 5.674089 4.503489 2.192111 8 N 2.556170 5.270348 7.410444 2.765482 4.379393 9 N 9.349873 12.701484 13.154019 9.019400 10.173808 10 C 7.209801 5.856602 6.195774 4.069354 2.082660 11 C 6.598129 4.033530 5.268355 3.814064 1.346097 12 C 4.088442 3.016562 5.831956 2.422652 1.445700 13 C 4.036670 2.886878 4.882178 1.403391 2.499969 14 C 2.848277 3.008262 5.879264 2.439416 3.847987 15 C 3.715982 3.810017 5.598588 2.961013 5.058048 16 C 1.737811 4.232017 7.163096 2.934549 4.264951 17 C 1.714949 6.342567 9.528589 4.981528 5.922408 18 C 2.543481 6.357039 8.779959 4.077638 5.341393 19 C 8.189726 11.584494 12.253450 7.984473 9.173466 20 C 3.983259 7.641682 9.478474 4.755268 6.053145 21 C 4.700011 8.732631 10.835068 6.077786 7.046564 22 C 6.074502 9.958734 11.631951 6.965155 7.957441 23 C 6.765347 10.226370 11.213905 6.770573 8.005421 24 C 6.297210 9.317511 9.909062 5.613802 7.145488 25 C 4.981830 7.997575 8.971101 4.475642 6.121681 26 C 5.266550 2.375433 3.626658 2.358709 3.021612 27 C 6.424698 3.624939 2.348326 2.648799 3.667115 28 C 7.594727 4.078909 1.344125 4.034508 4.686439 29 C 7.841749 3.617567 2.352329 4.948077 5.160817 30 C 6.928434 2.343893 3.609727 4.798661 4.721755 31 C 5.608101 1.354903 4.068389 3.687029 3.689119 32 H 7.994282 6.931704 6.843318 4.793953 3.124786 33 H 6.784953 3.429439 5.072191 4.303357 2.136391 34 H 4.107355 4.782617 5.739362 0.977393 3.235255 35 H 2.844260 2.291427 6.230101 3.356930 4.116600 36 H 2.449201 7.253072 10.608339 6.045402 6.846030 37 H 4.424271 8.742956 11.364871 6.579644 7.295929 38 H 6.771314 10.820879 12.680480 7.986253 8.805306 39 H 7.122521 9.757402 9.747648 5.801861 7.474034 40 H 4.925763 7.377882 7.961537 3.627834 5.625425 41 H 6.561855 4.514052 2.590116 2.249200 3.779844 42 H 8.875262 4.505112 2.596590 5.992303 6.130329 43 H 7.369718 2.555280 4.509679 5.768242 5.451842 44 H 4.154738 2.315650 6.152684 3.361341 2.072819 45 H 3.493929 3.843429 6.773109 2.724637 2.043144 46 H 4.209977 4.652464 5.472928 2.626609 5.185005 47 H 3.464774 4.390633 6.573841 3.943765 5.962004 48 H 4.611187 3.469976 4.882249 3.361989 5.264101 6 7 8 9 10 6 N 0.000000 7 N 2.262875 0.000000 8 N 4.441571 6.435651 0.000000 9 N 9.183857 11.271787 7.633104 0.000000 10 C 1.321727 1.358182 5.736817 9.957037 0.000000 11 C 2.203814 1.321808 5.670647 11.346445 2.086681 12 C 2.433195 3.602928 3.376505 10.051523 3.472307 13 C 3.300470 4.419447 2.972270 10.015779 4.295620 14 C 4.609961 5.902243 2.478146 10.052635 5.731077 15 C 5.742539 6.941950 3.172654 10.365052 6.789778 16 C 4.708977 6.432061 1.304747 8.894475 5.982421 17 C 6.024088 8.037135 2.306655 7.760792 7.340242 18 C 5.238465 7.367696 1.378609 6.862937 6.544657 19 C 8.249272 10.395421 6.487260 1.163064 9.107421 20 C 5.628111 7.868424 2.462858 5.393499 6.850908 21 C 6.538031 8.792292 3.732573 4.832375 7.715828 22 C 7.264143 9.515874 4.877800 3.510128 8.333793 23 C 7.193542 9.404983 5.090139 2.592299 8.170808 24 C 6.373741 8.543802 4.252008 3.511433 7.354056 25 C 5.539920 7.737845 2.871016 4.834140 6.654104 26 C 4.033762 4.385135 4.429254 11.351391 4.667879 27 C 4.410504 4.499258 5.185515 11.517956 4.796499 28 C 5.498626 5.081131 6.535059 12.831779 5.648386 29 C 6.191084 5.538912 7.210540 13.923306 6.322365 30 C 5.929516 5.442153 6.691982 13.795941 6.224795 31 C 4.919703 4.885089 5.366956 12.576429 5.447215 32 H 2.100819 2.150900 6.355507 9.658668 1.081856 33 H 3.232641 2.148794 6.166631 12.291539 3.146614 34 H 3.247195 5.033967 1.916719 8.167367 4.388974 35 H 5.086243 6.135698 3.322265 10.948822 6.145619 36 H 6.893202 8.925594 3.350540 7.716916 8.192973 37 H 6.903059 9.111450 4.073281 5.635858 8.104713 38 H 8.093160 10.325014 5.836139 3.492077 9.130507 39 H 6.636697 8.693838 4.891990 3.494868 7.497410 40 H 5.132512 7.224772 2.524712 5.648324 6.224381 41 H 4.199327 4.564558 4.928022 10.709438 4.598702 42 H 7.139663 6.266673 8.283675 14.924783 7.149336 43 H 6.725917 6.112029 7.453350 14.709300 6.993328 44 H 3.260679 3.958119 4.089058 10.982975 4.117751 45 H 2.519287 4.186327 2.765976 9.227467 3.748316 46 H 5.644310 6.975032 2.990952 9.638833 6.676215 47 H 6.640193 7.930155 3.470089 10.544167 7.749321 48 H 6.089316 6.953961 4.179879 11.327722 6.994903 11 12 13 14 15 11 C 0.000000 12 C 2.524565 0.000000 13 C 3.388765 1.554223 0.000000 14 C 4.798776 2.544559 1.566221 0.000000 15 C 5.898193 3.919106 2.563772 1.534438 0.000000 16 C 5.452665 2.969489 2.522874 1.504267 2.481318 17 C 7.212934 4.789299 4.818570 3.915603 4.673142 18 C 6.675767 4.387634 4.271683 3.671104 4.347228 19 C 10.383878 8.973931 8.931727 8.921169 9.263582 20 C 7.392172 5.369037 5.284861 4.934025 5.478673 21 C 8.379492 6.411736 6.530161 6.146770 6.769550 22 C 9.260303 7.492311 7.597162 7.345126 7.885390 23 C 9.265069 7.684525 7.632056 7.544232 7.934376 24 C 8.381314 6.840550 6.600804 6.599562 6.872623 25 C 7.403725 5.641597 5.345207 5.237463 5.562320 26 C 3.317133 2.518117 1.524993 2.537911 2.998430 27 C 3.741882 3.586785 2.534302 3.622929 3.665010 28 C 4.408544 4.728596 3.809564 4.770506 4.656853 29 C 4.714802 5.088782 4.354173 5.125963 5.095358 30 C 4.378865 4.399512 3.851637 4.424458 4.636263 31 C 3.683399 3.113872 2.564737 3.127734 3.616362 32 H 3.131471 4.458968 5.220927 6.634595 7.640523 33 H 1.081070 2.860235 3.594273 4.874963 5.921373 34 H 4.394279 2.661276 1.923746 2.476278 3.072548 35 H 4.912053 2.737922 2.169051 1.093480 2.154570 36 H 8.130967 5.747369 5.877872 4.951786 5.672250 37 H 8.619770 6.563953 6.821762 6.313123 7.047510 38 H 10.096168 8.353178 8.558798 8.276120 8.864132 39 H 8.632761 7.298035 6.942272 7.075436 7.214470 40 H 6.856749 5.154913 4.629074 4.613518 4.790566 41 H 4.029726 3.826518 2.725396 3.862852 3.818092 42 H 5.547665 6.136988 5.438046 6.176696 6.058998 43 H 5.024646 5.080451 4.701002 5.099552 5.348802 44 H 2.722204 1.091212 2.189401 2.814671 4.226144 45 H 3.300998 1.091336 2.177555 2.731169 4.177298 46 H 6.082136 4.225621 2.786890 2.169896 1.092406 47 H 6.849157 4.711692 3.515118 2.171809 1.093040 48 H 5.881390 4.241642 2.830940 2.174930 1.092708 16 17 18 19 20 16 C 0.000000 17 C 2.433321 0.000000 18 C 2.229695 1.371871 0.000000 19 C 7.740755 6.611449 5.699879 0.000000 20 C 3.597256 2.535838 1.469538 4.230436 0.000000 21 C 4.722831 3.029004 2.502969 3.717952 1.403073 22 C 5.979349 4.406671 3.774514 2.452439 2.424829 23 C 6.327855 5.207200 4.270653 1.429236 2.801201 24 C 5.545034 4.944347 3.764555 2.452855 2.425106 25 C 4.161400 3.763886 2.486768 3.718974 1.402459 26 C 3.865336 6.248179 5.757878 10.295890 6.765830 27 C 4.872882 7.237981 6.553768 10.527729 7.370429 28 C 6.127708 8.531068 7.906743 11.862536 8.750322 29 C 6.579259 8.992338 8.555218 12.914398 9.549922 30 C 5.874876 8.222852 7.968382 12.735885 9.099138 31 C 4.533495 6.861066 6.616157 11.495571 7.771082 32 H 6.766651 7.938110 7.054420 8.902605 7.150103 33 H 5.732908 7.627683 7.224647 11.299231 8.088717 34 H 2.431060 4.181524 3.166408 7.104315 3.778837 35 H 2.119283 4.263773 4.332874 9.803785 5.702936 36 H 3.492117 1.080562 2.215685 6.607513 2.940388 37 H 4.829218 2.742009 2.729825 4.583341 2.163138 38 H 6.866913 5.070020 4.648529 2.674750 3.408171 39 H 6.187050 5.883374 4.634019 2.675892 3.408471 40 H 3.783201 4.034594 2.687245 4.593216 2.152228 41 H 4.889330 7.133895 6.273800 9.762192 6.903711 42 H 7.643478 10.059034 9.631591 13.931795 10.620131 43 H 6.520703 8.784623 8.671304 13.631089 9.876851 44 H 3.383726 5.143328 5.012084 9.889194 6.133643 45 H 2.554145 3.924891 3.538967 8.136075 4.485795 46 H 2.767143 4.797977 4.189082 8.574512 5.085190 47 H 2.690779 4.482565 4.395142 9.433941 5.581217 48 H 3.436310 5.707172 5.403770 10.242324 6.526814 21 22 23 24 25 21 C 0.000000 22 C 1.385203 0.000000 23 C 2.411816 1.402741 0.000000 24 C 2.790074 2.427806 1.401745 0.000000 25 C 2.415414 2.790016 2.411793 1.386223 0.000000 26 C 8.038711 9.080451 9.035665 7.927232 6.716376 27 C 8.702541 9.610729 9.366154 8.144282 7.059326 28 C 10.085836 10.994174 10.725088 9.481186 8.420637 29 C 10.849306 11.857320 11.714450 10.524976 9.383035 30 C 10.333157 11.441167 11.461187 10.366246 9.135300 31 C 8.979325 10.111178 10.192694 9.150224 7.887616 32 H 7.922802 8.373466 8.107640 7.346591 6.837477 33 H 9.103551 10.068838 10.130475 9.229337 8.171966 34 H 5.108966 6.003738 5.850936 4.734185 3.541327 35 H 6.804335 8.074433 8.403728 7.546532 6.171366 36 H 2.932347 4.252801 5.275533 5.288163 4.291227 37 H 1.085076 2.133079 3.389864 3.874911 3.403885 38 H 2.147336 1.084662 2.159171 3.410175 3.874649 39 H 3.874844 3.410468 2.158383 1.084778 2.148391 40 H 3.397309 3.874184 3.395171 2.143039 1.084191 41 H 8.253290 9.046861 8.671151 7.397534 6.413877 42 H 11.926510 12.923486 12.751662 11.541544 10.421503 43 H 11.064672 12.224882 12.327787 11.278525 10.014890 44 H 7.098100 8.256956 8.570629 7.793885 6.557345 45 H 5.425996 6.527676 6.827933 6.109316 4.918582 46 H 6.442098 7.429287 7.308231 6.150778 4.920429 47 H 6.779024 7.935147 8.090049 7.124708 5.812738 48 H 7.832579 8.935469 8.935619 7.822563 6.540383 26 27 28 29 30 26 C 0.000000 27 C 1.395910 0.000000 28 C 2.410304 1.386701 0.000000 29 C 2.829280 2.430473 1.386428 0.000000 30 C 2.445868 2.787276 2.383030 1.391386 0.000000 31 C 1.396727 2.380961 2.724299 2.396730 1.385629 32 H 5.638289 5.629430 6.454820 7.218834 7.226499 33 H 3.163244 3.683951 4.097673 4.094863 3.621596 34 H 3.196219 3.611386 4.996523 5.879399 5.636228 35 H 2.765112 4.043004 5.001109 5.058354 4.105294 36 H 7.302315 8.314191 9.602142 10.032829 9.218688 37 H 8.341793 9.146908 10.517376 11.167272 10.526672 38 H 10.058668 10.634538 12.020279 12.854093 12.391837 39 H 8.150268 8.182502 9.465001 10.601111 10.584256 40 H 5.897484 6.123913 7.462366 8.473583 8.317788 41 H 2.147496 1.082750 2.148322 3.405875 3.869937 42 H 3.913246 3.406977 2.148860 1.084163 2.164793 43 H 3.413056 3.871190 3.380956 2.164690 1.084449 44 H 2.742011 3.991972 4.931932 4.989353 4.054715 45 H 3.462761 4.491336 5.717433 6.141307 5.436162 46 H 3.324129 3.653952 4.733635 5.438519 5.221747 47 H 4.007963 4.727078 5.638552 5.958997 5.404776 48 H 2.666614 3.192119 3.927453 4.234300 3.845796 31 32 33 34 35 31 C 0.000000 32 H 6.485882 0.000000 33 H 3.118428 4.162490 0.000000 34 H 4.435591 5.020109 4.971538 0.000000 35 H 2.833860 7.123858 4.783826 3.479599 0.000000 36 H 7.858927 8.741178 8.550638 5.223976 5.207011 37 H 9.149348 8.377478 9.278911 5.637150 6.817706 38 H 11.045731 9.127307 10.908414 7.027136 8.943015 39 H 9.445614 7.402233 9.505440 5.022527 8.084627 40 H 7.129651 6.475912 7.585988 2.757344 5.630159 41 H 3.369530 5.288581 4.240783 3.171409 4.523045 42 H 3.390734 8.002102 4.862025 6.933427 6.065331 43 H 2.136356 8.015609 4.126207 6.557514 4.577484 44 H 2.809092 5.155181 2.682098 3.643059 2.561364 45 H 4.107626 4.597734 3.789301 2.556659 3.021118 46 H 4.247833 7.419811 6.259213 2.651605 3.062893 47 H 4.427759 8.597277 6.840042 3.881778 2.513497 48 H 3.064318 7.889437 5.745007 3.746690 2.475770 36 37 38 39 40 36 H 0.000000 37 H 2.312876 0.000000 38 H 4.712847 2.457189 0.000000 39 H 6.302133 4.959649 4.305822 0.000000 40 H 4.763123 4.300682 4.958828 2.472910 0.000000 41 H 8.210931 8.808431 10.092382 7.334096 5.433720 42 H 11.095614 12.250381 13.925603 11.576191 9.491758 43 H 9.731310 11.175098 13.144390 11.548667 9.238913 44 H 6.034502 7.109524 9.064466 8.308947 6.115152 45 H 4.830492 5.527202 7.346022 6.681117 4.607132 46 H 5.808967 6.878079 8.454571 6.377217 4.041233 47 H 5.372691 6.965357 8.864416 7.543107 5.155838 48 H 6.703282 8.112592 9.924792 8.087694 5.702724 41 42 43 44 45 41 H 0.000000 42 H 4.291289 0.000000 43 H 4.953930 2.522943 0.000000 44 H 4.477061 5.989578 4.533642 0.000000 45 H 4.567113 7.200578 6.087145 1.772236 0.000000 46 H 3.494833 6.393030 6.056472 4.767275 4.408127 47 H 4.896584 6.872468 5.984035 4.909721 4.823195 48 H 3.556774 5.130745 4.542090 4.415794 4.737550 46 47 48 46 H 0.000000 47 H 1.775401 0.000000 48 H 1.774650 1.771091 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2295883 0.0722156 0.0655256 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2349489492 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-53453.chk" B after Tr= 0.000014 0.000007 -0.000011 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40649283. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1866. Iteration 1 A*A^-1 deviation from orthogonality is 2.72D-15 for 3015 2545. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1866. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3118 1481. Error on total polarization charges = 0.00935 SCF Done: E(RAPF) = -1794.20712089 A.U. after 4 cycles NFock= 4 Conv=0.32D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000013 0.000000199 0.000000059 2 9 0.000000114 0.000000886 0.000000427 3 9 -0.000000093 0.000000705 0.000000159 4 8 -0.000000069 0.000000173 -0.000000130 5 7 0.000000491 -0.000000171 0.000000490 6 7 0.000000228 -0.000000319 0.000000473 7 7 0.000000541 -0.000000196 0.000000632 8 7 -0.000000006 -0.000000135 -0.000000221 9 7 -0.000000412 -0.000001659 -0.000000839 10 6 0.000000459 -0.000000419 0.000000443 11 6 0.000000446 0.000000143 0.000000634 12 6 0.000000371 0.000000274 0.000000366 13 6 0.000000067 0.000000142 0.000000277 14 6 -0.000000080 0.000000346 0.000000021 15 6 -0.000000314 0.000000623 -0.000000186 16 6 -0.000000241 0.000000261 -0.000000030 17 6 -0.000000118 -0.000000085 -0.000000200 18 6 -0.000000183 -0.000000194 -0.000000209 19 6 -0.000000450 -0.000001394 -0.000000808 20 6 -0.000000210 -0.000000536 -0.000000445 21 6 -0.000000201 -0.000000778 -0.000000343 22 6 -0.000000321 -0.000001021 -0.000000479 23 6 -0.000000241 -0.000001166 -0.000000585 24 6 -0.000000337 -0.000000905 -0.000000628 25 6 -0.000000322 -0.000000587 -0.000000523 26 6 0.000000142 0.000000504 0.000000305 27 6 0.000000090 0.000000452 0.000000087 28 6 0.000000035 0.000000815 -0.000000026 29 6 0.000000117 0.000000941 0.000000482 30 6 0.000000248 0.000000973 0.000000460 31 6 0.000000194 0.000000871 0.000000083 32 1 0.000000508 -0.000000660 0.000000511 33 1 0.000000540 0.000000275 0.000000732 34 1 -0.000000079 -0.000000073 -0.000000121 35 1 0.000000055 0.000000578 0.000000188 36 1 -0.000000140 -0.000000182 -0.000000215 37 1 -0.000000105 -0.000000732 -0.000000272 38 1 -0.000000234 -0.000001211 -0.000000504 39 1 -0.000000411 -0.000000963 -0.000000726 40 1 -0.000000298 -0.000000467 -0.000000475 41 1 -0.000000025 0.000000269 0.000000050 42 1 0.000000155 0.000001123 0.000000454 43 1 0.000000317 0.000001164 0.000000588 44 1 0.000000358 0.000000255 0.000000572 45 1 0.000000250 -0.000000022 0.000000287 46 1 -0.000000298 0.000000432 -0.000000331 47 1 -0.000000309 0.000000692 -0.000000306 48 1 -0.000000238 0.000000779 -0.000000178 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001659 RMS 0.000000499 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000425 RMS 0.000000058 Search for a local minimum. Step number 215 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 215 DE= -3.32D-11 DEPred=-1.19D-11 R= 2.79D+00 Trust test= 2.79D+00 RLast= 6.88D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 ITU= -1 0 -1 0 -1 -1 0 0 -1 -1 -1 0 0 -1 0 -1 -1 -1 0 -1 ITU= 0 0 0 -1 -1 0 -1 -1 0 0 -1 0 0 -1 -1 -1 -1 0 0 -1 ITU= 0 -1 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 ITU= -1 -1 0 -1 -1 0 -1 -1 -1 -1 0 -1 0 0 -1 0 -1 -1 -1 0 Eigenvalues --- 0.00222 0.00286 0.00302 0.00402 0.00504 Eigenvalues --- 0.00813 0.00948 0.01268 0.01473 0.01637 Eigenvalues --- 0.01795 0.01929 0.02049 0.02068 0.02079 Eigenvalues --- 0.02129 0.02143 0.02154 0.02175 0.02186 Eigenvalues --- 0.02195 0.02202 0.02213 0.02229 0.02234 Eigenvalues --- 0.02255 0.02268 0.02290 0.02305 0.02413 Eigenvalues --- 0.02476 0.02502 0.03123 0.04586 0.04694 Eigenvalues --- 0.04884 0.05088 0.05497 0.05563 0.05582 Eigenvalues --- 0.05801 0.06104 0.06284 0.06627 0.07318 Eigenvalues --- 0.07400 0.08459 0.08638 0.09900 0.12600 Eigenvalues --- 0.15078 0.15507 0.15784 0.15944 0.15959 Eigenvalues --- 0.15994 0.16001 0.16002 0.16011 0.16021 Eigenvalues --- 0.16026 0.16121 0.16191 0.16967 0.18637 Eigenvalues --- 0.19119 0.19349 0.20690 0.21998 0.22062 Eigenvalues --- 0.22355 0.22818 0.23015 0.23409 0.23760 Eigenvalues --- 0.23982 0.24477 0.24678 0.24852 0.24981 Eigenvalues --- 0.25087 0.25173 0.25808 0.26404 0.26583 Eigenvalues --- 0.27226 0.28521 0.29405 0.30088 0.31096 Eigenvalues --- 0.32188 0.33623 0.34445 0.34502 0.34532 Eigenvalues --- 0.34671 0.34741 0.34816 0.34997 0.35354 Eigenvalues --- 0.35415 0.35439 0.35466 0.35496 0.35577 Eigenvalues --- 0.35686 0.35982 0.36126 0.36543 0.37110 Eigenvalues --- 0.39627 0.40892 0.41299 0.42137 0.42340 Eigenvalues --- 0.42872 0.44216 0.45320 0.45568 0.46570 Eigenvalues --- 0.46785 0.46879 0.47225 0.47366 0.47549 Eigenvalues --- 0.47935 0.48504 0.49181 0.51298 0.51475 Eigenvalues --- 0.52637 0.53756 0.54057 0.56218 0.59269 Eigenvalues --- 0.65091 0.67583 1.26679 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 215 214 213 212 211 210 209 208 207 206 RFO step: Lambda=-3.79552907D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.21648125D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001516 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28399 -0.00000 0.00000 -0.00000 -0.00000 3.28399 R2 3.24078 -0.00000 0.00000 -0.00000 -0.00000 3.24078 R3 2.56039 0.00000 0.00000 0.00000 0.00000 2.56040 R4 2.54003 -0.00000 0.00000 -0.00000 -0.00000 2.54003 R5 2.65202 -0.00000 0.00000 -0.00000 -0.00000 2.65202 R6 1.84701 -0.00000 0.00000 0.00000 0.00000 1.84701 R7 2.55187 -0.00000 0.00000 -0.00000 -0.00000 2.55187 R8 2.54375 0.00000 0.00000 0.00000 0.00000 2.54375 R9 2.73198 -0.00000 0.00000 -0.00000 -0.00000 2.73198 R10 2.49770 0.00000 0.00000 0.00000 0.00000 2.49770 R11 2.56659 0.00000 0.00000 0.00000 0.00000 2.56659 R12 2.49785 -0.00000 0.00000 -0.00000 -0.00000 2.49785 R13 2.46561 0.00000 0.00000 0.00000 0.00000 2.46561 R14 2.60519 -0.00000 0.00000 0.00000 0.00000 2.60519 R15 2.19787 0.00000 0.00000 0.00000 0.00000 2.19787 R16 2.04441 0.00000 0.00000 0.00000 0.00000 2.04441 R17 2.04293 -0.00000 0.00000 -0.00000 -0.00000 2.04293 R18 2.93706 0.00000 0.00000 0.00000 0.00000 2.93706 R19 2.06209 -0.00000 0.00000 -0.00000 -0.00000 2.06209 R20 2.06233 -0.00000 0.00000 -0.00000 -0.00000 2.06233 R21 2.95973 0.00000 0.00000 0.00000 0.00000 2.95973 R22 2.88182 0.00000 0.00000 0.00000 0.00000 2.88182 R23 2.89967 0.00000 0.00000 0.00000 0.00000 2.89967 R24 2.84265 -0.00000 0.00000 0.00000 0.00000 2.84265 R25 2.06638 -0.00000 0.00000 -0.00000 -0.00000 2.06638 R26 2.06435 0.00000 0.00000 0.00000 0.00000 2.06435 R27 2.06555 -0.00000 0.00000 -0.00000 -0.00000 2.06555 R28 2.06492 0.00000 0.00000 0.00000 0.00000 2.06492 R29 2.59246 0.00000 0.00000 0.00000 0.00000 2.59246 R30 2.04197 -0.00000 0.00000 -0.00000 -0.00000 2.04197 R31 2.77702 -0.00000 0.00000 -0.00000 -0.00000 2.77702 R32 2.70086 -0.00000 0.00000 -0.00000 -0.00000 2.70086 R33 2.65142 0.00000 0.00000 0.00000 0.00000 2.65142 R34 2.65026 0.00000 0.00000 -0.00000 -0.00000 2.65026 R35 2.61765 -0.00000 0.00000 -0.00000 -0.00000 2.61765 R36 2.05050 -0.00000 0.00000 -0.00000 -0.00000 2.05050 R37 2.65080 0.00000 0.00000 0.00000 0.00000 2.65080 R38 2.04971 0.00000 0.00000 0.00000 0.00000 2.04971 R39 2.64891 0.00000 0.00000 -0.00000 -0.00000 2.64891 R40 2.61958 0.00000 0.00000 0.00000 0.00000 2.61958 R41 2.04993 0.00000 0.00000 0.00000 0.00000 2.04993 R42 2.04882 -0.00000 0.00000 -0.00000 -0.00000 2.04882 R43 2.63789 0.00000 0.00000 0.00000 0.00000 2.63789 R44 2.63943 0.00000 0.00000 0.00000 0.00000 2.63943 R45 2.62049 0.00000 0.00000 0.00000 0.00000 2.62049 R46 2.04610 0.00000 0.00000 0.00000 0.00000 2.04610 R47 2.61997 -0.00000 0.00000 -0.00000 -0.00000 2.61997 R48 2.62934 -0.00000 0.00000 -0.00000 -0.00000 2.62934 R49 2.04877 -0.00000 0.00000 -0.00000 -0.00000 2.04877 R50 2.61846 -0.00000 0.00000 -0.00000 -0.00000 2.61846 R51 2.04931 -0.00000 0.00000 -0.00000 -0.00000 2.04931 A1 1.56409 -0.00000 0.00000 0.00000 0.00000 1.56409 A2 1.85758 0.00000 0.00000 -0.00000 -0.00000 1.85758 A3 1.91338 0.00000 0.00000 0.00000 0.00000 1.91338 A4 2.11061 -0.00000 0.00000 -0.00000 -0.00000 2.11061 A5 2.25878 -0.00000 0.00000 -0.00000 -0.00000 2.25878 A6 1.78734 -0.00000 0.00000 -0.00000 -0.00000 1.78733 A7 1.78476 -0.00000 0.00000 0.00000 0.00000 1.78476 A8 1.96107 -0.00000 0.00000 -0.00000 -0.00000 1.96107 A9 2.01072 0.00000 0.00000 0.00000 0.00000 2.01072 A10 2.12132 -0.00000 0.00000 -0.00000 -0.00000 2.12132 A11 2.15113 0.00000 0.00000 0.00000 0.00000 2.15113 A12 1.92858 -0.00000 0.00000 -0.00000 -0.00000 1.92858 A13 2.14607 0.00000 0.00000 0.00000 0.00000 2.14607 A14 2.20848 0.00000 0.00000 0.00000 0.00000 2.20848 A15 1.96939 -0.00000 0.00000 -0.00000 -0.00000 1.96939 A16 1.89858 0.00000 0.00000 0.00000 0.00000 1.89858 A17 1.85784 0.00000 0.00000 -0.00000 -0.00000 1.85784 A18 1.92835 0.00000 0.00000 0.00000 0.00000 1.92835 A19 1.91199 0.00000 0.00000 -0.00000 -0.00000 1.91199 A20 1.89515 -0.00000 0.00000 -0.00000 -0.00000 1.89515 A21 1.91794 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000097 0.000006 NO RMS Displacement 0.000015 0.000004 NO Predicted change in Energy=-6.171752D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965007 7.977803 6.696179 2 9 0 -2.000555 10.814037 2.790445 3 9 0 2.384591 9.355872 -0.047431 4 8 0 1.084284 8.430107 4.473323 5 7 0 1.112236 11.209730 5.093614 6 7 0 2.117113 10.937274 5.953586 7 7 0 2.694603 12.634667 4.573017 8 7 0 -0.488045 7.380431 6.491700 9 7 0 3.764727 4.202472 11.976112 10 6 0 3.038858 11.816495 5.600997 11 6 0 1.474421 12.219244 4.280176 12 6 0 -0.110567 10.438700 5.111384 13 6 0 -0.054000 9.196426 4.179094 14 6 0 -1.351654 8.342118 4.377333 15 6 0 -1.365910 7.116380 3.454369 16 6 0 -1.473553 7.894172 5.808172 17 6 0 -2.183212 7.277918 8.052647 18 6 0 -0.863216 7.031636 7.771603 19 6 0 2.980870 4.684908 11.265097 20 6 0 0.124510 6.436284 8.682369 21 6 0 -0.109847 6.366555 10.063973 22 6 0 0.820457 5.791095 10.913778 23 6 0 2.016713 5.277023 10.391876 24 6 0 2.266433 5.348602 9.014412 25 6 0 1.326449 5.923446 8.173223 26 6 0 0.067773 9.647530 2.727445 27 6 0 1.184455 9.289981 1.969985 28 6 0 1.297012 9.716446 0.655299 29 6 0 0.330567 10.498858 0.042114 30 6 0 -0.788110 10.862855 0.785097 31 6 0 -0.898399 10.436320 2.098821 32 1 0 3.991819 11.872384 6.110067 33 1 0 0.826381 12.616672 3.511537 34 1 0 0.907644 7.989445 5.327673 35 1 0 -2.211413 8.975232 4.141369 36 1 0 -2.733406 7.070019 8.959112 37 1 0 -1.019843 6.780939 10.485376 38 1 0 0.631561 5.744502 11.980849 39 1 0 3.191774 4.951543 8.610889 40 1 0 1.515269 5.972374 7.106723 41 1 0 1.959305 8.679498 2.416378 42 1 0 0.452555 10.813417 -0.988216 43 1 0 -1.576566 11.472912 0.358251 44 1 0 -0.940309 11.089425 4.830622 45 1 0 -0.256494 10.114575 6.143208 46 1 0 -0.483928 6.497377 3.634077 47 1 0 -2.259255 6.513443 3.636411 48 1 0 -1.368450 7.423871 2.405821 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.922311 0.000000 3 F 8.717428 5.423033 0.000000 4 O 4.641382 4.246343 4.794273 0.000000 5 N 5.444031 3.892380 5.611241 2.848130 0.000000 6 N 5.927719 5.193826 6.211649 3.089304 1.350393 7 N 7.630555 5.341981 5.674077 4.503486 2.192111 8 N 2.556170 5.270353 7.410441 2.765481 4.379392 9 N 9.349873 12.701485 13.154006 9.019396 10.173797 10 C 7.209811 5.856603 6.195762 4.069352 2.082660 11 C 6.598137 4.033530 5.268348 3.814062 1.346097 12 C 4.088449 3.016569 5.831955 2.422651 1.445700 13 C 4.036672 2.886882 4.882177 1.403391 2.499969 14 C 2.848277 3.008266 5.879265 2.439416 3.847988 15 C 3.715978 3.810018 5.598588 2.961013 5.058047 16 C 1.737810 4.232023 7.163095 2.934549 4.264953 17 C 1.714949 6.342576 9.528587 4.981529 5.922415 18 C 2.543481 6.357046 8.779955 4.077638 5.341395 19 C 8.189727 11.584496 12.253438 7.984469 9.173457 20 C 3.983259 7.641687 9.478468 4.755267 6.053144 21 C 4.700010 8.732644 10.835069 6.077792 7.046580 22 C 6.074502 9.958744 11.631950 6.965160 7.957452 23 C 6.765347 10.226373 11.213896 6.770570 8.005414 24 C 6.297211 9.317506 9.909045 5.613790 7.145464 25 C 4.981831 7.997571 8.971085 4.475629 6.121657 26 C 5.266553 2.375434 3.626658 2.358708 3.021610 27 C 6.424699 3.624940 2.348326 2.648796 3.667112 28 C 7.594729 4.078909 1.344125 4.034504 4.686435 29 C 7.841754 3.617567 2.352329 4.948074 5.160814 30 C 6.928441 2.343892 3.609727 4.798660 4.721754 31 C 5.608108 1.354903 4.068389 3.687029 3.689119 32 H 7.994293 6.931705 6.843303 4.793950 3.124786 33 H 6.784959 3.429436 5.072187 4.303356 2.136391 34 H 4.107356 4.782621 5.739358 0.977393 3.235255 35 H 2.844261 2.291432 6.230103 3.356930 4.116600 36 H 2.449199 7.253081 10.608337 6.045403 6.846038 37 H 4.424270 8.742977 11.364879 6.579657 7.295961 38 H 6.771313 10.820894 12.680482 7.986262 8.805326 39 H 7.122522 9.757391 9.747623 5.801842 7.473996 40 H 4.925766 7.377871 7.961513 3.627809 5.625384 41 H 6.561853 4.514052 2.590116 2.249196 3.779840 42 H 8.875267 4.505111 2.596590 5.992300 6.130326 43 H 7.369727 2.555279 4.509679 5.768241 5.451842 44 H 4.154744 2.315660 6.152688 3.361341 2.072819 45 H 3.493939 3.843438 6.773107 2.724635 2.043143 46 H 4.209974 4.652464 5.472924 2.626608 5.185003 47 H 3.464768 4.390637 6.573842 3.943764 5.962005 48 H 4.611183 3.469974 4.882252 3.361991 5.264101 6 7 8 9 10 6 N 0.000000 7 N 2.262876 0.000000 8 N 4.441571 6.435650 0.000000 9 N 9.183846 11.271774 7.633104 0.000000 10 C 1.321727 1.358182 5.736816 9.957024 0.000000 11 C 2.203814 1.321808 5.670645 11.346434 2.086681 12 C 2.433194 3.602927 3.376503 10.051514 3.472307 13 C 3.300470 4.419445 2.972269 10.015775 4.295618 14 C 4.609962 5.902242 2.478146 10.052635 5.731077 15 C 5.742540 6.941947 3.172656 10.365056 6.789777 16 C 4.708981 6.432062 1.304747 8.894476 5.982423 17 C 6.024097 8.037143 2.306654 7.760794 7.340251 18 C 5.238469 7.367699 1.378609 6.862938 6.544661 19 C 8.249262 10.395411 6.487260 1.163064 9.107411 20 C 5.628111 7.868424 2.462858 5.393499 6.850908 21 C 6.538051 8.792312 3.732575 4.832375 7.715850 22 C 7.264158 9.515889 4.877801 3.510128 8.333810 23 C 7.193535 9.404976 5.090139 2.592299 8.170801 24 C 6.373713 8.543774 4.252006 3.511433 7.354025 25 C 5.539893 7.737817 2.871013 4.834140 6.654075 26 C 4.033760 4.385130 4.429253 11.351385 4.667875 27 C 4.410499 4.499250 5.185513 11.517948 4.796491 28 C 5.498620 5.081121 6.535056 12.831770 5.648376 29 C 6.191079 5.538902 7.210539 13.923298 6.322356 30 C 5.929514 5.442145 6.691983 13.795936 6.224789 31 C 4.919703 4.885083 5.366957 12.576426 5.447211 32 H 2.100819 2.150900 6.355507 9.658654 1.081856 33 H 3.232641 2.148794 6.166628 12.291528 3.146614 34 H 3.247195 5.033966 1.916718 8.167364 4.388973 35 H 5.086244 6.135697 3.322264 10.948821 6.145619 36 H 6.893212 8.925604 3.350541 7.716919 8.192984 37 H 6.903096 9.111489 4.073285 5.635858 8.104754 38 H 8.093186 10.325042 5.836141 3.492077 9.130536 39 H 6.636651 8.693790 4.891987 3.494869 7.497360 40 H 5.132464 7.224725 2.524708 5.648324 6.224330 41 H 4.199321 4.564550 4.928016 10.709427 4.598693 42 H 7.139657 6.266661 8.283674 14.924774 7.149325 43 H 6.725915 6.112022 7.453353 14.709296 6.993323 44 H 3.260679 3.958120 4.089054 10.982965 4.117751 45 H 2.519286 4.186327 2.765973 9.227456 3.748316 46 H 5.644309 6.975027 2.990954 9.638838 6.676212 47 H 6.640194 7.930153 3.470090 10.544172 7.749320 48 H 6.089317 6.953958 4.179881 11.327726 6.994902 11 12 13 14 15 11 C 0.000000 12 C 2.524565 0.000000 13 C 3.388763 1.554224 0.000000 14 C 4.798775 2.544560 1.566221 0.000000 15 C 5.898191 3.919107 2.563772 1.534438 0.000000 16 C 5.452666 2.969490 2.522874 1.504267 2.481318 17 C 7.212941 4.789304 4.818572 3.915603 4.673140 18 C 6.675768 4.387634 4.271683 3.671104 4.347228 19 C 10.383869 8.973923 8.931723 8.921169 9.263586 20 C 7.392170 5.369034 5.284859 4.934025 5.478674 21 C 8.379509 6.411747 6.530168 6.146772 6.769549 22 C 9.260315 7.492317 7.597166 7.345128 7.885389 23 C 9.265062 7.684518 7.632053 7.544231 7.934379 24 C 8.381288 6.840531 6.600792 6.599560 6.872629 25 C 7.403701 5.641578 5.345195 5.237461 5.562326 26 C 3.317129 2.518118 1.524994 2.537912 2.998430 27 C 3.741877 3.586785 2.534301 3.622929 3.665010 28 C 4.408538 4.728596 3.809564 4.770507 4.656854 29 C 4.714796 5.088784 4.354173 5.125965 5.095359 30 C 4.378860 4.399515 3.851639 4.424461 4.636264 31 C 3.683396 3.113876 2.564738 3.127737 3.616363 32 H 3.131471 4.458967 5.220925 6.634595 7.640521 33 H 1.081069 2.860235 3.594271 4.874961 5.921369 34 H 4.394278 2.661275 1.923745 2.476278 3.072549 35 H 4.912052 2.737924 2.169051 1.093480 2.154571 36 H 8.130975 5.747374 5.877874 4.951785 5.672247 37 H 8.619804 6.563977 6.821776 6.313127 7.047506 38 H 10.096190 8.353191 8.558806 8.276123 8.864130 39 H 8.632720 7.298006 6.942254 7.075432 7.214478 40 H 6.856706 5.154881 4.629053 4.613514 4.790577 41 H 4.029722 3.826515 2.725395 3.862851 3.818091 42 H 5.547659 6.136990 5.438046 6.176698 6.058999 43 H 5.024642 5.080455 4.701003 5.099556 5.348803 44 H 2.722205 1.091211 2.189402 2.814671 4.226145 45 H 3.300998 1.091336 2.177555 2.731171 4.177300 46 H 6.082132 4.225620 2.786888 2.169895 1.092406 47 H 6.849155 4.711693 3.515118 2.171810 1.093040 48 H 5.881388 4.241644 2.830941 2.174930 1.092708 16 17 18 19 20 16 C 0.000000 17 C 2.433321 0.000000 18 C 2.229695 1.371871 0.000000 19 C 7.740755 6.611451 5.699880 0.000000 20 C 3.597256 2.535839 1.469538 4.230437 0.000000 21 C 4.722832 3.029003 2.502969 3.717952 1.403073 22 C 5.979350 4.406670 3.774514 2.452440 2.424829 23 C 6.327856 5.207201 4.270654 1.429236 2.801202 24 C 5.545033 4.944349 3.764555 2.452855 2.425106 25 C 4.161399 3.763888 2.486768 3.718974 1.402459 26 C 3.865337 6.248181 5.757879 10.295885 6.765828 27 C 4.872881 7.237980 6.553766 10.527721 7.370425 28 C 6.127709 8.531068 7.906742 11.862528 8.750318 29 C 6.579261 8.992340 8.555218 12.914391 9.549920 30 C 5.874879 8.222857 7.968385 12.735881 9.099138 31 C 4.533499 6.861071 6.616160 11.495569 7.771083 32 H 6.766654 7.938120 7.054425 8.902593 7.150104 33 H 5.732908 7.627688 7.224647 11.299221 8.088715 34 H 2.431061 4.181524 3.166408 7.104312 3.778835 35 H 2.119283 4.263773 4.332874 9.803784 5.702935 36 H 3.492116 1.080562 2.215685 6.607516 2.940389 37 H 4.829221 2.742004 2.729826 4.583341 2.163138 38 H 6.866915 5.070018 4.648529 2.674751 3.408171 39 H 6.187048 5.883378 4.634019 2.675892 3.408471 40 H 3.783200 4.034598 2.687246 4.593216 2.152228 41 H 4.889327 7.133891 6.273795 9.762182 6.903704 42 H 7.643480 10.059037 9.631592 13.931787 10.620128 43 H 6.520708 8.784630 8.671308 13.631086 9.876853 44 H 3.383726 5.143330 5.012082 9.889184 6.133638 45 H 2.554148 3.924897 3.538968 8.136065 4.485791 46 H 2.767144 4.797975 4.189083 8.574517 5.085193 47 H 2.690778 4.482560 4.395141 9.433945 5.581217 48 H 3.436310 5.707170 5.403770 10.242328 6.526815 21 22 23 24 25 21 C 0.000000 22 C 1.385203 0.000000 23 C 2.411816 1.402741 0.000000 24 C 2.790074 2.427806 1.401745 0.000000 25 C 2.415414 2.790016 2.411793 1.386223 0.000000 26 C 8.038717 9.080455 9.035662 7.927221 6.716365 27 C 8.702544 9.610730 9.366148 8.144267 7.059312 28 C 10.085839 10.994174 10.725081 9.481171 8.420623 29 C 10.849311 11.857323 11.714445 10.524963 9.383023 30 C 10.333165 11.441172 11.461185 10.366236 9.135291 31 C 8.979334 10.111185 10.192692 9.150215 7.887607 32 H 7.922827 8.373485 8.107632 7.346558 6.837446 33 H 9.103565 10.068849 10.130468 9.229313 8.171943 34 H 5.108972 6.003742 5.850933 4.734174 3.541314 35 H 6.804337 8.074434 8.403727 7.546529 6.171362 36 H 2.932344 4.252800 5.275535 5.288168 4.291232 37 H 1.085076 2.133078 3.389864 3.874911 3.403885 38 H 2.147336 1.084662 2.159171 3.410175 3.874649 39 H 3.874843 3.410468 2.158384 1.084778 2.148391 40 H 3.397309 3.874184 3.395171 2.143039 1.084191 41 H 8.253290 9.046859 8.671142 7.397517 6.413860 42 H 11.926515 12.923488 12.751656 11.541531 10.421491 43 H 11.064681 12.224889 12.327786 11.278516 10.014882 44 H 7.098108 8.256960 8.570621 7.793866 6.557326 45 H 5.426007 6.527682 6.827924 6.109294 4.918560 46 H 6.442097 7.429287 7.308236 6.150786 4.920438 47 H 6.779018 7.935143 8.090052 7.124718 5.812748 48 H 7.832579 8.935469 8.935623 7.822569 6.540389 26 27 28 29 30 26 C 0.000000 27 C 1.395911 0.000000 28 C 2.410304 1.386701 0.000000 29 C 2.829280 2.430473 1.386428 0.000000 30 C 2.445868 2.787276 2.383030 1.391386 0.000000 31 C 1.396728 2.380961 2.724299 2.396730 1.385629 32 H 5.638284 5.629421 6.454808 7.218823 7.226492 33 H 3.163240 3.683947 4.097669 4.094858 3.621592 34 H 3.196218 3.611383 4.996520 5.879397 5.636228 35 H 2.765114 4.043006 5.001113 5.058359 4.105299 36 H 7.302317 8.314190 9.602143 10.032832 9.218693 37 H 8.341807 9.146918 10.517387 11.167285 10.526688 38 H 10.058676 10.634543 12.020284 12.854100 12.391847 39 H 8.150251 8.182480 9.464979 10.601091 10.584239 40 H 5.897464 6.123890 7.462344 8.473564 8.317771 41 H 2.147496 1.082750 2.148322 3.405875 3.869937 42 H 3.913246 3.406977 2.148860 1.084163 2.164793 43 H 3.413056 3.871190 3.380956 2.164689 1.084449 44 H 2.742015 3.991975 4.931936 4.989359 4.054723 45 H 3.462761 4.491334 5.717432 6.141308 5.436166 46 H 3.324126 3.653949 4.733632 5.438516 5.221745 47 H 4.007964 4.727079 5.638554 5.959000 5.404780 48 H 2.666615 3.192122 3.927456 4.234302 3.845797 31 32 33 34 35 31 C 0.000000 32 H 6.485878 0.000000 33 H 3.118423 4.162490 0.000000 34 H 4.435592 5.020108 4.971537 0.000000 35 H 2.833865 7.123858 4.783824 3.479599 0.000000 36 H 7.858933 8.741190 8.550644 5.223977 5.207010 37 H 9.149365 8.377523 9.278942 5.637162 6.817711 38 H 11.045742 9.127341 10.908434 7.027143 8.943017 39 H 9.445599 7.402177 9.505403 5.022510 8.084622 40 H 7.129635 6.475858 7.585949 2.757318 5.630154 41 H 3.369531 5.288570 4.240781 3.171404 4.523046 42 H 3.390734 8.002089 4.862021 6.933425 6.065336 43 H 2.136356 8.015603 4.126203 6.557514 4.577491 44 H 2.809100 5.155181 2.682100 3.643057 2.561365 45 H 4.107631 4.597734 3.789301 2.556657 3.021121 46 H 4.247831 7.419807 6.259209 2.651605 3.062893 47 H 4.427762 8.597276 6.840039 3.881778 2.513498 48 H 3.064319 7.889436 5.745004 3.746691 2.475770 36 37 38 39 40 36 H 0.000000 37 H 2.312866 0.000000 38 H 4.712843 2.457188 0.000000 39 H 6.302139 4.959649 4.305822 0.000000 40 H 4.763130 4.300683 4.958828 2.472909 0.000000 41 H 8.210927 8.808438 10.092384 7.334071 5.433694 42 H 11.095617 12.250394 13.925609 11.576170 9.491739 43 H 9.731318 11.175116 13.144401 11.548652 9.238898 44 H 6.034505 7.109545 9.064476 8.308919 6.115122 45 H 4.830499 5.527228 7.346035 6.681086 4.607096 46 H 5.808964 6.878075 8.454569 6.377229 4.041248 47 H 5.372685 6.965345 8.864408 7.543122 5.155856 48 H 6.703278 8.112589 9.924791 8.087702 5.702732 41 42 43 44 45 41 H 0.000000 42 H 4.291289 0.000000 43 H 4.953930 2.522942 0.000000 44 H 4.477062 5.989585 4.533650 0.000000 45 H 4.567108 7.200579 6.087150 1.772236 0.000000 46 H 3.494829 6.393027 6.056471 4.767275 4.408127 47 H 4.896583 6.872471 5.984039 4.909722 4.823197 48 H 3.556777 5.130748 4.542091 4.415796 4.737552 46 47 48 46 H 0.000000 47 H 1.775401 0.000000 48 H 1.774650 1.771091 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2295882 0.0722157 0.0655256 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2351308200 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-53453.chk" B after Tr= -0.000008 -0.000005 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= 40649283. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 730. Iteration 1 A*A^-1 deviation from orthogonality is 1.96D-15 for 3618 3372. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 730. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2359 1316. Error on total polarization charges = 0.00935 SCF Done: E(RAPF) = -1794.20712089 A.U. after 3 cycles NFock= 3 Conv=0.81D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000054 0.000000279 -0.000000034 2 9 0.000000332 0.000000757 0.000000551 3 9 0.000000016 0.000000691 0.000000061 4 8 -0.000000016 -0.000000023 0.000000076 5 7 0.000000285 0.000000041 0.000000445 6 7 0.000000428 -0.000000367 0.000000332 7 7 0.000000567 -0.000000169 0.000000711 8 7 -0.000000216 0.000000000 -0.000000200 9 7 -0.000000434 -0.000001672 -0.000000852 10 6 0.000000479 -0.000000382 0.000000550 11 6 0.000000536 -0.000000015 0.000000630 12 6 0.000000209 0.000000024 0.000000340 13 6 0.000000054 0.000000337 0.000000029 14 6 -0.000000016 0.000000505 0.000000016 15 6 -0.000000219 0.000000604 -0.000000221 16 6 0.000000028 0.000000132 -0.000000099 17 6 -0.000000132 -0.000000114 -0.000000142 18 6 -0.000000165 -0.000000287 -0.000000222 19 6 -0.000000528 -0.000001311 -0.000000885 20 6 -0.000000198 -0.000000554 -0.000000319 21 6 -0.000000172 -0.000000755 -0.000000350 22 6 -0.000000076 -0.000001107 -0.000000552 23 6 -0.000000328 -0.000001139 -0.000000584 24 6 -0.000000383 -0.000000934 -0.000000484 25 6 -0.000000248 -0.000000667 -0.000000482 26 6 -0.000000007 0.000000564 0.000000153 27 6 -0.000000008 0.000000537 0.000000112 28 6 0.000000033 0.000000683 0.000000296 29 6 0.000000156 0.000000986 0.000000280 30 6 0.000000198 0.000001006 0.000000437 31 6 0.000000223 0.000000693 0.000000522 32 1 0.000000478 -0.000000618 0.000000505 33 1 0.000000522 0.000000285 0.000000713 34 1 -0.000000085 -0.000000034 -0.000000118 35 1 0.000000021 0.000000622 0.000000109 36 1 -0.000000093 -0.000000195 -0.000000155 37 1 -0.000000125 -0.000000675 -0.000000283 38 1 -0.000000221 -0.000001189 -0.000000530 39 1 -0.000000462 -0.000000976 -0.000000716 40 1 -0.000000343 -0.000000469 -0.000000504 41 1 -0.000000081 0.000000348 -0.000000057 42 1 0.000000156 0.000001145 0.000000382 43 1 0.000000264 0.000001195 0.000000575 44 1 0.000000327 0.000000332 0.000000433 45 1 0.000000236 -0.000000050 0.000000304 46 1 -0.000000356 0.000000449 -0.000000347 47 1 -0.000000346 0.000000695 -0.000000286 48 1 -0.000000233 0.000000793 -0.000000140 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001672 RMS 0.000000498 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000350 RMS 0.000000055 Search for a local minimum. Step number 216 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 216 DE= 1.36D-11 DEPred=-6.17D-12 R=-2.21D+00 Trust test=-2.21D+00 RLast= 4.54D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 ITU= 0 -1 0 -1 0 -1 -1 0 0 -1 -1 -1 0 0 -1 0 -1 -1 -1 0 ITU= -1 0 0 0 -1 -1 0 -1 -1 0 0 -1 0 0 -1 -1 -1 -1 0 0 ITU= -1 0 -1 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 ITU= 0 -1 -1 0 -1 -1 0 -1 -1 -1 -1 0 -1 0 0 -1 0 -1 -1 -1 Eigenvalues --- 0.00222 0.00286 0.00302 0.00402 0.00504 Eigenvalues --- 0.00813 0.00948 0.01268 0.01473 0.01637 Eigenvalues --- 0.01795 0.01929 0.02049 0.02068 0.02079 Eigenvalues --- 0.02129 0.02143 0.02154 0.02175 0.02186 Eigenvalues --- 0.02195 0.02202 0.02213 0.02229 0.02234 Eigenvalues --- 0.02255 0.02268 0.02290 0.02305 0.02413 Eigenvalues --- 0.02476 0.02502 0.03123 0.04586 0.04694 Eigenvalues --- 0.04884 0.05088 0.05497 0.05563 0.05582 Eigenvalues --- 0.05801 0.06104 0.06284 0.06627 0.07318 Eigenvalues --- 0.07400 0.08459 0.08638 0.09900 0.12600 Eigenvalues --- 0.15078 0.15507 0.15784 0.15944 0.15959 Eigenvalues --- 0.15994 0.16001 0.16002 0.16011 0.16021 Eigenvalues --- 0.16026 0.16121 0.16191 0.16967 0.18637 Eigenvalues --- 0.19119 0.19349 0.20690 0.21998 0.22062 Eigenvalues --- 0.22355 0.22818 0.23015 0.23409 0.23760 Eigenvalues --- 0.23982 0.24477 0.24678 0.24852 0.24981 Eigenvalues --- 0.25087 0.25173 0.25808 0.26404 0.26583 Eigenvalues --- 0.27226 0.28521 0.29405 0.30088 0.31096 Eigenvalues --- 0.32188 0.33623 0.34445 0.34502 0.34532 Eigenvalues --- 0.34671 0.34741 0.34816 0.34997 0.35354 Eigenvalues --- 0.35415 0.35439 0.35466 0.35496 0.35577 Eigenvalues --- 0.35686 0.35982 0.36126 0.36543 0.37110 Eigenvalues --- 0.39627 0.40892 0.41299 0.42137 0.42340 Eigenvalues --- 0.42872 0.44216 0.45320 0.45568 0.46570 Eigenvalues --- 0.46785 0.46879 0.47225 0.47366 0.47549 Eigenvalues --- 0.47935 0.48504 0.49181 0.51298 0.51475 Eigenvalues --- 0.52637 0.53756 0.54057 0.56218 0.59269 Eigenvalues --- 0.65091 0.67583 1.26679 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 216 215 214 213 212 211 210 209 208 207 RFO step: Lambda=-4.34808051D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.21648122D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002178 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28399 0.00000 0.00000 0.00000 0.00000 3.28399 R2 3.24078 0.00000 0.00000 0.00000 0.00000 3.24078 R3 2.56040 -0.00000 0.00000 -0.00000 -0.00000 2.56040 R4 2.54003 0.00000 0.00000 0.00000 0.00000 2.54003 R5 2.65202 0.00000 0.00000 0.00000 0.00000 2.65202 R6 1.84701 -0.00000 0.00000 -0.00000 -0.00000 1.84701 R7 2.55187 0.00000 0.00000 0.00000 0.00000 2.55187 R8 2.54375 -0.00000 0.00000 -0.00000 -0.00000 2.54375 R9 2.73198 0.00000 0.00000 0.00000 0.00000 2.73198 R10 2.49770 -0.00000 0.00000 -0.00000 -0.00000 2.49770 R11 2.56659 -0.00000 0.00000 0.00000 0.00000 2.56659 R12 2.49785 0.00000 0.00000 0.00000 0.00000 2.49785 R13 2.46561 -0.00000 0.00000 -0.00000 -0.00000 2.46561 R14 2.60519 0.00000 0.00000 -0.00000 -0.00000 2.60519 R15 2.19787 0.00000 0.00000 -0.00000 -0.00000 2.19787 R16 2.04441 -0.00000 0.00000 -0.00000 -0.00000 2.04441 R17 2.04293 0.00000 0.00000 0.00000 0.00000 2.04293 R18 2.93706 -0.00000 0.00000 -0.00000 -0.00000 2.93706 R19 2.06209 0.00000 0.00000 0.00000 0.00000 2.06209 R20 2.06233 0.00000 0.00000 0.00000 0.00000 2.06233 R21 2.95973 -0.00000 0.00000 -0.00000 -0.00000 2.95973 R22 2.88182 -0.00000 0.00000 -0.00000 -0.00000 2.88182 R23 2.89967 -0.00000 0.00000 -0.00000 -0.00000 2.89967 R24 2.84265 0.00000 0.00000 -0.00000 -0.00000 2.84265 R25 2.06638 0.00000 0.00000 0.00000 0.00000 2.06638 R26 2.06435 -0.00000 0.00000 -0.00000 -0.00000 2.06435 R27 2.06555 0.00000 0.00000 0.00000 0.00000 2.06555 R28 2.06492 -0.00000 0.00000 -0.00000 -0.00000 2.06492 R29 2.59246 -0.00000 0.00000 -0.00000 -0.00000 2.59246 R30 2.04197 0.00000 0.00000 0.00000 0.00000 2.04197 R31 2.77702 0.00000 0.00000 0.00000 0.00000 2.77702 R32 2.70086 -0.00000 0.00000 -0.00000 -0.00000 2.70086 R33 2.65142 -0.00000 0.00000 -0.00000 -0.00000 2.65142 R34 2.65026 0.00000 0.00000 0.00000 0.00000 2.65026 R35 2.61765 0.00000 0.00000 0.00000 0.00000 2.61765 R36 2.05050 0.00000 0.00000 0.00000 0.00000 2.05050 R37 2.65080 -0.00000 0.00000 -0.00000 -0.00000 2.65080 R38 2.04971 -0.00000 0.00000 -0.00000 -0.00000 2.04971 R39 2.64891 -0.00000 0.00000 -0.00000 -0.00000 2.64891 R40 2.61958 -0.00000 0.00000 -0.00000 -0.00000 2.61958 R41 2.04993 -0.00000 0.00000 -0.00000 -0.00000 2.04993 R42 2.04882 0.00000 0.00000 0.00000 0.00000 2.04882 R43 2.63789 -0.00000 0.00000 -0.00000 -0.00000 2.63789 R44 2.63943 -0.00000 0.00000 -0.00000 -0.00000 2.63943 R45 2.62049 -0.00000 0.00000 -0.00000 -0.00000 2.62049 R46 2.04610 -0.00000 0.00000 -0.00000 -0.00000 2.04610 R47 2.61997 0.00000 0.00000 0.00000 0.00000 2.61997 R48 2.62934 0.00000 0.00000 0.00000 0.00000 2.62934 R49 2.04877 0.00000 0.00000 0.00000 0.00000 2.04877 R50 2.61846 0.00000 0.00000 0.00000 0.00000 2.61846 R51 2.04931 0.00000 0.00000 0.00000 0.00000 2.04931 A1 1.56409 0.00000 0.00000 -0.00000 -0.00000 1.56409 A2 1.85758 -0.00000 0.00000 0.00000 0.00000 1.85758 A3 1.91338 -0.00000 0.00000 -0.00000 -0.00000 1.91338 A4 2.11061 0.00000 0.00000 0.00000 0.00000 2.11061 A5 2.25878 0.00000 0.00000 0.00000 0.00000 2.25878 A6 1.78733 0.00000 0.00000 0.00000 0.00000 1.78734 A7 1.78476 0.00000 0.00000 -0.00000 -0.00000 1.78476 A8 1.96107 0.00000 0.00000 0.00000 0.00000 1.96107 A9 2.01072 -0.00000 0.00000 -0.00000 -0.00000 2.01072 A10 2.12132 0.00000 0.00000 0.00000 0.00000 2.12132 A11 2.15113 0.00000 0.00000 -0.00000 -0.00000 2.15113 A12 1.92858 0.00000 0.00000 0.00000 0.00000 1.92858 A13 2.14607 -0.00000 0.00000 -0.00000 -0.00000 2.14607 A14 2.20848 -0.00000 0.00000 -0.00000 -0.00000 2.20848 A15 1.96939 0.00000 0.00000 0.00000 0.00000 1.96939 A16 1.89858 -0.00000 0.00000 -0.00000 -0.00000 1.89858 A17 1.85784 -0.00000 0.00000 0.00000 0.00000 1.85784 A18 1.92835 -0.00000 0.00000 -0.00000 -0.00000 1.92835 A19 1.91199 -0.00000 0.00000 0.00000 0.00000 1.91199 A20 1.89515 0.00000 0.00000 0.00000 0.00000 1.89515 A21 1.91794 0.00000 0.00000 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D103 0.00008 -0.00000 0.00000 -0.00000 -0.00000 0.00008 D104 3.14111 -0.00000 0.00000 -0.00000 -0.00000 3.14111 D105 -0.01083 0.00000 0.00000 0.00000 0.00000 -0.01083 D106 3.12856 -0.00000 0.00000 0.00000 0.00000 3.12856 D107 -3.13886 0.00000 0.00000 0.00000 0.00000 -3.13885 D108 0.00054 0.00000 0.00000 0.00000 0.00000 0.00054 D109 3.14109 -0.00000 0.00000 -0.00000 -0.00000 3.14109 D110 -0.00063 -0.00000 0.00000 0.00000 0.00000 -0.00063 D111 0.00006 -0.00000 0.00000 -0.00000 -0.00000 0.00006 D112 3.14153 0.00000 0.00000 -0.00000 -0.00000 3.14153 D113 -3.14116 0.00000 0.00000 0.00000 0.00000 -3.14116 D114 0.00016 0.00000 0.00000 0.00000 0.00000 0.00016 D115 0.00055 0.00000 0.00000 0.00000 0.00000 0.00055 D116 -3.14131 -0.00000 0.00000 0.00000 0.00000 -3.14131 D117 0.00006 -0.00000 0.00000 -0.00000 -0.00000 0.00006 D118 -3.14080 -0.00000 0.00000 -0.00000 -0.00000 -3.14080 D119 -3.14126 0.00000 0.00000 -0.00000 -0.00000 -3.14126 D120 0.00106 -0.00000 0.00000 -0.00000 -0.00000 0.00106 D121 3.13882 -0.00000 0.00000 -0.00000 -0.00000 3.13882 D122 -0.00061 -0.00000 0.00000 -0.00000 -0.00000 -0.00061 D123 -0.00349 -0.00000 0.00000 -0.00000 -0.00000 -0.00349 D124 3.14026 -0.00000 0.00000 -0.00000 -0.00000 3.14026 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000140 0.000006 NO RMS Displacement 0.000022 0.000004 NO Predicted change in Energy=-1.036030D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965001 7.977809 6.696178 2 9 0 -2.000556 10.814028 2.790446 3 9 0 2.384595 9.355883 -0.047432 4 8 0 1.084289 8.430111 4.473325 5 7 0 1.112228 11.209735 5.093616 6 7 0 2.117102 10.937283 5.953592 7 7 0 2.694590 12.634682 4.573030 8 7 0 -0.488042 7.380427 6.491697 9 7 0 3.764718 4.202454 11.976110 10 6 0 3.038845 11.816509 5.601010 11 6 0 1.474412 12.219252 4.280182 12 6 0 -0.110572 10.438701 5.111381 13 6 0 -0.053997 9.196426 4.179092 14 6 0 -1.351648 8.342114 4.377329 15 6 0 -1.365898 7.116374 3.454367 16 6 0 -1.473548 7.894169 5.808170 17 6 0 -2.183206 7.277925 8.052647 18 6 0 -0.863212 7.031637 7.771602 19 6 0 2.980864 4.684894 11.265096 20 6 0 0.124513 6.436284 8.682369 21 6 0 -0.109828 6.366589 10.063976 22 6 0 0.820473 5.791125 10.913782 23 6 0 2.016710 5.277014 10.391874 24 6 0 2.266414 5.348558 9.014406 25 6 0 1.326433 5.923407 8.173217 26 6 0 0.067775 9.647529 2.727444 27 6 0 1.184459 9.289986 1.969984 28 6 0 1.297014 9.716452 0.655298 29 6 0 0.330565 10.498859 0.042113 30 6 0 -0.788113 10.862852 0.785096 31 6 0 -0.898400 10.436316 2.098820 32 1 0 3.991803 11.872403 6.110085 33 1 0 0.826374 12.616678 3.511540 34 1 0 0.907649 7.989448 5.327674 35 1 0 -2.211409 8.975223 4.141363 36 1 0 -2.733398 7.070030 8.959114 37 1 0 -1.019809 6.781006 10.485383 38 1 0 0.631591 5.744559 11.980856 39 1 0 3.191741 4.951468 8.610880 40 1 0 1.515240 5.972309 7.106713 41 1 0 1.959312 8.679507 2.416376 42 1 0 0.452552 10.813419 -0.988217 43 1 0 -1.576572 11.472904 0.358251 44 1 0 -0.940315 11.089423 4.830613 45 1 0 -0.256504 10.114576 6.143205 46 1 0 -0.483916 6.497373 3.634079 47 1 0 -2.259243 6.513436 3.636406 48 1 0 -1.368434 7.423864 2.405819 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.922300 0.000000 3 F 8.717427 5.423033 0.000000 4 O 4.641379 4.246341 4.794277 0.000000 5 N 5.444019 3.892378 5.611244 2.848131 0.000000 6 N 5.927705 5.193823 6.211656 3.089304 1.350393 7 N 7.630543 5.341983 5.674089 4.503490 2.192111 8 N 2.556170 5.270349 7.410444 2.765482 4.379394 9 N 9.349872 12.701485 13.154016 9.019400 10.173810 10 C 7.209797 5.856603 6.195774 4.069354 2.082660 11 C 6.598125 4.033531 5.268355 3.814064 1.346097 12 C 4.088439 3.016563 5.831956 2.422652 1.445700 13 C 4.036668 2.886879 4.882178 1.403391 2.499969 14 C 2.848277 3.008262 5.879265 2.439416 3.847987 15 C 3.715984 3.810016 5.598589 2.961013 5.058048 16 C 1.737811 4.232017 7.163096 2.934549 4.264950 17 C 1.714949 6.342567 9.528589 4.981527 5.922405 18 C 2.543481 6.357040 8.779958 4.077637 5.341392 19 C 8.189726 11.584495 12.253447 7.984472 9.173468 20 C 3.983259 7.641683 9.478473 4.755267 6.053145 21 C 4.700012 8.732629 10.835063 6.077781 7.046557 22 C 6.074503 9.958732 11.631947 6.965151 7.957435 23 C 6.765346 10.226371 11.213903 6.770573 8.005423 24 C 6.297209 9.317515 9.909063 5.613805 7.145497 25 C 4.981829 7.997579 8.971102 4.475646 6.121690 26 C 5.266550 2.375434 3.626658 2.358709 3.021612 27 C 6.424697 3.624939 2.348326 2.648799 3.667114 28 C 7.594727 4.078909 1.344125 4.034508 4.686438 29 C 7.841749 3.617567 2.352329 4.948077 5.160817 30 C 6.928434 2.343893 3.609727 4.798661 4.721755 31 C 5.608101 1.354903 4.068389 3.687029 3.689120 32 H 7.994278 6.931705 6.843319 4.793953 3.124786 33 H 6.784950 3.429440 5.072191 4.303358 2.136391 34 H 4.107354 4.782618 5.739362 0.977393 3.235256 35 H 2.844260 2.291427 6.230101 3.356930 4.116600 36 H 2.449201 7.253072 10.608339 6.045401 6.846026 37 H 4.424272 8.742951 11.364864 6.579636 7.295914 38 H 6.771314 10.820876 12.680473 7.986247 8.805295 39 H 7.122520 9.757408 9.747652 5.801867 7.474049 40 H 4.925762 7.377888 7.961542 3.627843 5.625443 41 H 6.561855 4.514052 2.590116 2.249200 3.779844 42 H 8.875262 4.505112 2.596590 5.992303 6.130329 43 H 7.369718 2.555279 4.509679 5.768242 5.451843 44 H 4.154736 2.315651 6.152683 3.361341 2.072819 45 H 3.493924 3.843429 6.773109 2.724637 2.043144 46 H 4.209979 4.652464 5.472929 2.626610 5.185005 47 H 3.464778 4.390633 6.573842 3.943765 5.962004 48 H 4.611189 3.469975 4.882250 3.361989 5.264101 6 7 8 9 10 6 N 0.000000 7 N 2.262875 0.000000 8 N 4.441571 6.435652 0.000000 9 N 9.183860 11.271789 7.633103 0.000000 10 C 1.321727 1.358182 5.736817 9.957039 0.000000 11 C 2.203814 1.321808 5.670648 11.346447 2.086681 12 C 2.433195 3.602928 3.376507 10.051525 3.472307 13 C 3.300470 4.419448 2.972270 10.015779 4.295620 14 C 4.609961 5.902244 2.478146 10.052634 5.731077 15 C 5.742539 6.941951 3.172653 10.365049 6.789779 16 C 4.708976 6.432060 1.304746 8.894475 5.982420 17 C 6.024084 8.037131 2.306655 7.760792 7.340238 18 C 5.238464 7.367694 1.378609 6.862937 6.544655 19 C 8.249274 10.395423 6.487260 1.163064 9.107424 20 C 5.628111 7.868424 2.462858 5.393498 6.850907 21 C 6.538021 8.792282 3.732572 4.832375 7.715817 22 C 7.264136 9.515866 4.877799 3.510128 8.333785 23 C 7.193543 9.404985 5.090138 2.592299 8.170810 24 C 6.373753 8.543814 4.252009 3.511433 7.354068 25 C 5.539932 7.737856 2.871017 4.834139 6.654116 26 C 4.033762 4.385136 4.429253 11.351390 4.667880 27 C 4.410503 4.499259 5.185515 11.517955 4.796499 28 C 5.498626 5.081132 6.535058 12.831777 5.648387 29 C 6.191084 5.538914 7.210539 13.923305 6.322366 30 C 5.929516 5.442154 6.691982 13.795940 6.224796 31 C 4.919704 4.885090 5.366956 12.576429 5.447216 32 H 2.100819 2.150900 6.355508 9.658671 1.081856 33 H 3.232641 2.148794 6.166632 12.291541 3.146614 34 H 3.247195 5.033968 1.916718 8.167366 4.388975 35 H 5.086243 6.135699 3.322265 10.948821 6.145619 36 H 6.893197 8.925589 3.350540 7.716915 8.192968 37 H 6.903041 9.111432 4.073280 5.635858 8.104693 38 H 8.093147 10.325000 5.836138 3.492077 9.130492 39 H 6.636716 8.693857 4.891991 3.494868 7.497431 40 H 5.132533 7.224793 2.524714 5.648324 6.224403 41 H 4.199327 4.564559 4.928021 10.709435 4.598702 42 H 7.139663 6.266674 8.283675 14.924781 7.149336 43 H 6.725917 6.112031 7.453351 14.709299 6.993329 44 H 3.260679 3.958119 4.089059 10.982978 4.117751 45 H 2.519287 4.186327 2.765977 9.227470 3.748316 46 H 5.644310 6.975033 2.990950 9.638829 6.676216 47 H 6.640193 7.930156 3.470088 10.544164 7.749321 48 H 6.089316 6.953962 4.179878 11.327719 6.994904 11 12 13 14 15 11 C 0.000000 12 C 2.524565 0.000000 13 C 3.388765 1.554223 0.000000 14 C 4.798777 2.544559 1.566221 0.000000 15 C 5.898194 3.919106 2.563772 1.534438 0.000000 16 C 5.452665 2.969488 2.522874 1.504266 2.481318 17 C 7.212931 4.789297 4.818569 3.915603 4.673144 18 C 6.675766 4.387633 4.271682 3.671104 4.347228 19 C 10.383880 8.973933 8.931727 8.921168 9.263580 20 C 7.392171 5.369037 5.284861 4.934025 5.478672 21 C 8.379484 6.411731 6.530157 6.146769 6.769551 22 C 9.260297 7.492307 7.597158 7.345125 7.885389 23 C 9.265071 7.684527 7.632056 7.544231 7.934373 24 C 8.381323 6.840557 6.600807 6.599563 6.872619 25 C 7.403735 5.641605 5.345211 5.237464 5.562316 26 C 3.317134 2.518117 1.524993 2.537911 2.998430 27 C 3.741882 3.586785 2.534302 3.622929 3.665011 28 C 4.408544 4.728595 3.809564 4.770507 4.656854 29 C 4.714803 5.088782 4.354173 5.125963 5.095358 30 C 4.378866 4.399512 3.851637 4.424459 4.636263 31 C 3.683400 3.113872 2.564737 3.127734 3.616362 32 H 3.131471 4.458968 5.220927 6.634595 7.640524 33 H 1.081070 2.860235 3.594273 4.874964 5.921373 34 H 4.394280 2.661277 1.923746 2.476278 3.072548 35 H 4.912054 2.737922 2.169051 1.093480 2.154570 36 H 8.130963 5.747366 5.877871 4.951786 5.672252 37 H 8.619755 6.563942 6.821755 6.313120 7.047512 38 H 10.096156 8.353171 8.558793 8.276119 8.864132 39 H 8.632777 7.298047 6.942278 7.075437 7.214465 40 H 6.856767 5.154927 4.629082 4.613519 4.790561 41 H 4.029727 3.826517 2.725396 3.862853 3.818093 42 H 5.547666 6.136988 5.438046 6.176697 6.058998 43 H 5.024648 5.080451 4.701002 5.099552 5.348802 44 H 2.722203 1.091212 2.189401 2.814671 4.226144 45 H 3.300997 1.091336 2.177555 2.731169 4.177298 46 H 6.082137 4.225621 2.786890 2.169896 1.092406 47 H 6.849157 4.711692 3.515118 2.171809 1.093040 48 H 5.881391 4.241642 2.830940 2.174930 1.092708 16 17 18 19 20 16 C 0.000000 17 C 2.433321 0.000000 18 C 2.229695 1.371871 0.000000 19 C 7.740754 6.611449 5.699879 0.000000 20 C 3.597256 2.535838 1.469538 4.230436 0.000000 21 C 4.722830 3.029006 2.502969 3.717951 1.403073 22 C 5.979348 4.406672 3.774514 2.452439 2.424829 23 C 6.327855 5.207199 4.270653 1.429236 2.801201 24 C 5.545034 4.944346 3.764555 2.452854 2.425105 25 C 4.161400 3.763885 2.486768 3.718974 1.402459 26 C 3.865336 6.248178 5.757878 10.295889 6.765829 27 C 4.872882 7.237980 6.553767 10.527728 7.370428 28 C 6.127708 8.531068 7.906743 11.862535 8.750321 29 C 6.579259 8.992337 8.555217 12.914396 9.549922 30 C 5.874876 8.222852 7.968382 12.735884 9.099138 31 C 4.533495 6.861065 6.616157 11.495571 7.771082 32 H 6.766650 7.938105 7.054418 8.902607 7.150102 33 H 5.732908 7.627681 7.224646 11.299232 8.088718 34 H 2.431060 4.181523 3.166407 7.104314 3.778836 35 H 2.119283 4.263773 4.332874 9.803785 5.702936 36 H 3.492117 1.080562 2.215685 6.607512 2.940388 37 H 4.829217 2.742011 2.729825 4.583341 2.163138 38 H 6.866913 5.070021 4.648529 2.674750 3.408171 39 H 6.187050 5.883373 4.634018 2.675891 3.408471 40 H 3.783202 4.034592 2.687245 4.593216 2.152228 41 H 4.889330 7.133894 6.273799 9.762189 6.903709 42 H 7.643478 10.059034 9.631591 13.931793 10.620130 43 H 6.520704 8.784623 8.671304 13.631089 9.876851 44 H 3.383726 5.143326 5.012084 9.889196 6.133644 45 H 2.554144 3.924888 3.538967 8.136078 4.485796 46 H 2.767143 4.797978 4.189081 8.574509 5.085189 47 H 2.690780 4.482567 4.395142 9.433938 5.581216 48 H 3.436310 5.707173 5.403769 10.242321 6.526813 21 22 23 24 25 21 C 0.000000 22 C 1.385203 0.000000 23 C 2.411816 1.402740 0.000000 24 C 2.790074 2.427806 1.401745 0.000000 25 C 2.415414 2.790016 2.411793 1.386223 0.000000 26 C 8.038707 9.080448 9.035665 7.927235 6.716380 27 C 8.702536 9.610725 9.366153 8.144284 7.059328 28 C 10.085832 10.994169 10.725086 9.481187 8.420639 29 C 10.849302 11.857317 11.714449 10.524978 9.383037 30 C 10.333154 11.441164 11.461187 10.366249 9.135303 31 C 8.979322 10.111175 10.192694 9.150227 7.887619 32 H 7.922791 8.373456 8.107642 7.346604 6.837489 33 H 9.103543 10.068832 10.130477 9.229346 8.171975 34 H 5.108962 6.003734 5.850935 4.734188 3.541331 35 H 6.804334 8.074432 8.403728 7.546532 6.171367 36 H 2.932349 4.252802 5.275532 5.288161 4.291225 37 H 1.085076 2.133079 3.389864 3.874912 3.403885 38 H 2.147336 1.084662 2.159170 3.410175 3.874649 39 H 3.874844 3.410468 2.158383 1.084778 2.148391 40 H 3.397309 3.874184 3.395172 2.143040 1.084191 41 H 8.253285 9.046856 8.671149 7.397535 6.413879 42 H 11.926506 12.923482 12.751661 11.541546 10.421505 43 H 11.064669 12.224879 12.327787 11.278528 10.014892 44 H 7.098095 8.256953 8.570631 7.793893 6.557353 45 H 5.425990 6.527673 6.827935 6.109324 4.918592 46 H 6.442098 7.429286 7.308228 6.150773 4.920425 47 H 6.779027 7.935148 8.090047 7.124703 5.812733 48 H 7.832579 8.935468 8.935617 7.822560 6.540380 26 27 28 29 30 26 C 0.000000 27 C 1.395911 0.000000 28 C 2.410304 1.386701 0.000000 29 C 2.829280 2.430473 1.386428 0.000000 30 C 2.445868 2.787276 2.383030 1.391386 0.000000 31 C 1.396727 2.380960 2.724299 2.396730 1.385629 32 H 5.638290 5.629431 6.454821 7.218835 7.226500 33 H 3.163245 3.683951 4.097674 4.094863 3.621598 34 H 3.196219 3.611385 4.996523 5.879399 5.636228 35 H 2.765112 4.043005 5.001110 5.058355 4.105295 36 H 7.302314 8.314190 9.602142 10.032829 9.218688 37 H 8.341787 9.146901 10.517370 11.167266 10.526667 38 H 10.058662 10.634532 12.020273 12.854088 12.391833 39 H 8.150274 8.182506 9.465005 10.601115 10.584261 40 H 5.897491 6.123919 7.462371 8.473588 8.317794 41 H 2.147497 1.082750 2.148322 3.405875 3.869937 42 H 3.913246 3.406977 2.148860 1.084163 2.164793 43 H 3.413056 3.871190 3.380956 2.164690 1.084449 44 H 2.742011 3.991971 4.931931 4.989352 4.054715 45 H 3.462760 4.491336 5.717433 6.141307 5.436162 46 H 3.324129 3.653953 4.733636 5.438519 5.221747 47 H 4.007963 4.727079 5.638553 5.958997 5.404777 48 H 2.666614 3.192120 3.927454 4.234301 3.845797 31 32 33 34 35 31 C 0.000000 32 H 6.485883 0.000000 33 H 3.118429 4.162490 0.000000 34 H 4.435591 5.020110 4.971539 0.000000 35 H 2.833861 7.123858 4.783826 3.479599 0.000000 36 H 7.858927 8.741172 8.550635 5.223975 5.207011 37 H 9.149342 8.377458 9.278898 5.637143 6.817704 38 H 11.045727 9.127291 10.908404 7.027131 8.943013 39 H 9.445619 7.402257 9.505454 5.022533 8.084628 40 H 7.129657 6.475936 7.586004 2.757354 5.630161 41 H 3.369531 5.288581 4.240784 3.171409 4.523046 42 H 3.390734 8.002103 4.862026 6.933427 6.065332 43 H 2.136356 8.015610 4.126209 6.557514 4.577485 44 H 2.809092 5.155181 2.682098 3.643059 2.561365 45 H 4.107626 4.597734 3.789300 2.556660 3.021118 46 H 4.247833 7.419812 6.259214 2.651604 3.062893 47 H 4.427759 8.597277 6.840042 3.881778 2.513497 48 H 3.064318 7.889438 5.745008 3.746689 2.475770 36 37 38 39 40 36 H 0.000000 37 H 2.312881 0.000000 38 H 4.712849 2.457190 0.000000 39 H 6.302130 4.959649 4.305822 0.000000 40 H 4.763120 4.300682 4.958828 2.472910 0.000000 41 H 8.210930 8.808424 10.092375 7.334100 5.433727 42 H 11.095614 12.250375 13.925597 11.576195 9.491763 43 H 9.731311 11.175093 13.144386 11.548672 9.238918 44 H 6.034501 7.109515 9.064460 8.308958 6.115165 45 H 4.830488 5.527190 7.346015 6.681130 4.607148 46 H 5.808968 6.878081 8.454571 6.377211 4.041226 47 H 5.372694 6.965362 8.864419 7.543099 5.155828 48 H 6.703283 8.112593 9.924792 8.087689 5.702719 41 42 43 44 45 41 H 0.000000 42 H 4.291289 0.000000 43 H 4.953930 2.522943 0.000000 44 H 4.477060 5.989578 4.533642 0.000000 45 H 4.567113 7.200578 6.087145 1.772236 0.000000 46 H 3.494835 6.393031 6.056472 4.767275 4.408127 47 H 4.896585 6.872469 5.984034 4.909721 4.823195 48 H 3.556775 5.130746 4.542090 4.415794 4.737550 46 47 48 46 H 0.000000 47 H 1.775401 0.000000 48 H 1.774650 1.771091 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2295883 0.0722156 0.0655257 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2349527901 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-53453.chk" B after Tr= 0.000013 0.000007 -0.000010 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40649283. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1849. Iteration 1 A*A^-1 deviation from orthogonality is 2.83D-15 for 2849 2420. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1849. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 2797 367. Error on total polarization charges = 0.00935 SCF Done: E(RAPF) = -1794.20712089 A.U. after 4 cycles NFock= 4 Conv=0.22D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000013 0.000000210 0.000000044 2 9 0.000000192 0.000000857 0.000000387 3 9 -0.000000066 0.000000698 0.000000135 4 8 -0.000000083 0.000000187 -0.000000136 5 7 0.000000453 -0.000000135 0.000000493 6 7 0.000000268 -0.000000319 0.000000494 7 7 0.000000530 -0.000000200 0.000000628 8 7 0.000000037 -0.000000177 -0.000000114 9 7 -0.000000393 -0.000001672 -0.000000822 10 6 0.000000458 -0.000000433 0.000000450 11 6 0.000000452 0.000000145 0.000000600 12 6 0.000000362 0.000000260 0.000000333 13 6 0.000000106 0.000000169 0.000000245 14 6 -0.000000073 0.000000328 -0.000000006 15 6 -0.000000319 0.000000621 -0.000000200 16 6 -0.000000356 0.000000297 -0.000000064 17 6 -0.000000051 -0.000000086 -0.000000235 18 6 -0.000000138 -0.000000234 -0.000000160 19 6 -0.000000389 -0.000001430 -0.000000752 20 6 -0.000000234 -0.000000513 -0.000000487 21 6 -0.000000194 -0.000000775 -0.000000390 22 6 -0.000000391 -0.000000984 -0.000000457 23 6 -0.000000259 -0.000001152 -0.000000618 24 6 -0.000000343 -0.000000893 -0.000000709 25 6 -0.000000353 -0.000000575 -0.000000492 26 6 0.000000205 0.000000487 0.000000220 27 6 0.000000044 0.000000464 0.000000124 28 6 0.000000054 0.000000768 0.000000064 29 6 0.000000150 0.000000941 0.000000421 30 6 0.000000187 0.000000996 0.000000497 31 6 0.000000112 0.000000868 0.000000211 32 1 0.000000501 -0.000000660 0.000000507 33 1 0.000000549 0.000000274 0.000000754 34 1 -0.000000083 -0.000000079 -0.000000113 35 1 0.000000064 0.000000588 0.000000190 36 1 -0.000000154 -0.000000182 -0.000000206 37 1 -0.000000104 -0.000000740 -0.000000269 38 1 -0.000000235 -0.000001216 -0.000000494 39 1 -0.000000406 -0.000000961 -0.000000721 40 1 -0.000000291 -0.000000469 -0.000000467 41 1 -0.000000052 0.000000288 0.000000035 42 1 0.000000158 0.000001136 0.000000420 43 1 0.000000303 0.000001178 0.000000574 44 1 0.000000367 0.000000248 0.000000583 45 1 0.000000250 -0.000000022 0.000000304 46 1 -0.000000297 0.000000435 -0.000000329 47 1 -0.000000311 0.000000688 -0.000000305 48 1 -0.000000239 0.000000777 -0.000000166 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001672 RMS 0.000000499 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000346 RMS 0.000000054 Search for a local minimum. Step number 217 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 217 DE= 2.36D-11 DEPred=-1.04D-11 R=-2.28D+00 Trust test=-2.28D+00 RLast= 6.42D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 ITU= 0 0 -1 0 -1 0 -1 -1 0 0 -1 -1 -1 0 0 -1 0 -1 -1 -1 ITU= 0 -1 0 0 0 -1 -1 0 -1 -1 0 0 -1 0 0 -1 -1 -1 -1 0 ITU= 0 -1 0 -1 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 ITU= -1 0 -1 -1 0 -1 -1 0 -1 -1 -1 -1 0 -1 0 0 -1 0 -1 -1 Eigenvalues --- 0.00222 0.00286 0.00302 0.00402 0.00504 Eigenvalues --- 0.00813 0.00948 0.01268 0.01473 0.01637 Eigenvalues --- 0.01795 0.01929 0.02049 0.02068 0.02079 Eigenvalues --- 0.02129 0.02143 0.02154 0.02175 0.02186 Eigenvalues --- 0.02195 0.02202 0.02213 0.02229 0.02234 Eigenvalues --- 0.02255 0.02268 0.02290 0.02305 0.02413 Eigenvalues --- 0.02476 0.02502 0.03123 0.04586 0.04694 Eigenvalues --- 0.04884 0.05088 0.05497 0.05563 0.05582 Eigenvalues --- 0.05801 0.06104 0.06284 0.06627 0.07318 Eigenvalues --- 0.07400 0.08459 0.08638 0.09900 0.12600 Eigenvalues --- 0.15078 0.15507 0.15784 0.15944 0.15959 Eigenvalues --- 0.15994 0.16001 0.16002 0.16011 0.16021 Eigenvalues --- 0.16026 0.16121 0.16191 0.16967 0.18637 Eigenvalues --- 0.19119 0.19349 0.20690 0.21998 0.22062 Eigenvalues --- 0.22355 0.22818 0.23015 0.23409 0.23760 Eigenvalues --- 0.23982 0.24477 0.24678 0.24852 0.24981 Eigenvalues --- 0.25087 0.25173 0.25808 0.26404 0.26583 Eigenvalues --- 0.27226 0.28521 0.29405 0.30088 0.31096 Eigenvalues --- 0.32188 0.33623 0.34445 0.34502 0.34532 Eigenvalues --- 0.34671 0.34741 0.34816 0.34997 0.35354 Eigenvalues --- 0.35415 0.35439 0.35466 0.35496 0.35577 Eigenvalues --- 0.35686 0.35982 0.36126 0.36543 0.37110 Eigenvalues --- 0.39627 0.40892 0.41299 0.42137 0.42340 Eigenvalues --- 0.42872 0.44216 0.45320 0.45568 0.46570 Eigenvalues --- 0.46785 0.46879 0.47225 0.47366 0.47549 Eigenvalues --- 0.47935 0.48504 0.49181 0.51298 0.51475 Eigenvalues --- 0.52637 0.53756 0.54057 0.56218 0.59269 Eigenvalues --- 0.65091 0.67583 1.26679 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 217 216 215 214 213 212 211 210 209 208 RFO step: Lambda=-3.68608326D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.21648126D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001831 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28399 -0.00000 0.00000 -0.00000 -0.00000 3.28399 R2 3.24078 -0.00000 0.00000 -0.00000 -0.00000 3.24078 R3 2.56040 0.00000 0.00000 0.00000 0.00000 2.56040 R4 2.54003 -0.00000 0.00000 -0.00000 -0.00000 2.54003 R5 2.65202 -0.00000 0.00000 -0.00000 -0.00000 2.65202 R6 1.84701 0.00000 0.00000 -0.00000 -0.00000 1.84701 R7 2.55187 -0.00000 0.00000 -0.00000 -0.00000 2.55187 R8 2.54375 0.00000 0.00000 0.00000 0.00000 2.54375 R9 2.73198 -0.00000 0.00000 -0.00000 -0.00000 2.73198 R10 2.49770 0.00000 0.00000 0.00000 0.00000 2.49770 R11 2.56659 0.00000 0.00000 -0.00000 -0.00000 2.56659 R12 2.49785 -0.00000 0.00000 -0.00000 -0.00000 2.49785 R13 2.46561 0.00000 0.00000 0.00000 0.00000 2.46561 R14 2.60519 -0.00000 0.00000 0.00000 0.00000 2.60519 R15 2.19787 0.00000 0.00000 0.00000 0.00000 2.19787 R16 2.04441 0.00000 0.00000 0.00000 0.00000 2.04441 R17 2.04293 -0.00000 0.00000 -0.00000 -0.00000 2.04293 R18 2.93706 0.00000 0.00000 0.00000 0.00000 2.93706 R19 2.06209 -0.00000 0.00000 -0.00000 -0.00000 2.06209 R20 2.06233 -0.00000 0.00000 -0.00000 -0.00000 2.06233 R21 2.95973 0.00000 0.00000 0.00000 0.00000 2.95973 R22 2.88182 0.00000 0.00000 0.00000 0.00000 2.88182 R23 2.89967 0.00000 0.00000 0.00000 0.00000 2.89967 R24 2.84265 -0.00000 0.00000 0.00000 0.00000 2.84265 R25 2.06638 -0.00000 0.00000 -0.00000 -0.00000 2.06638 R26 2.06435 0.00000 0.00000 0.00000 0.00000 2.06435 R27 2.06555 -0.00000 0.00000 -0.00000 -0.00000 2.06555 R28 2.06492 0.00000 0.00000 0.00000 0.00000 2.06492 R29 2.59246 -0.00000 0.00000 0.00000 0.00000 2.59246 R30 2.04197 -0.00000 0.00000 -0.00000 -0.00000 2.04197 R31 2.77702 -0.00000 0.00000 -0.00000 -0.00000 2.77702 R32 2.70086 0.00000 0.00000 0.00000 0.00000 2.70086 R33 2.65142 0.00000 0.00000 0.00000 0.00000 2.65142 R34 2.65026 -0.00000 0.00000 -0.00000 -0.00000 2.65026 R35 2.61765 -0.00000 0.00000 -0.00000 -0.00000 2.61765 R36 2.05050 -0.00000 0.00000 -0.00000 -0.00000 2.05050 R37 2.65080 0.00000 0.00000 0.00000 0.00000 2.65080 R38 2.04971 0.00000 0.00000 0.00000 0.00000 2.04971 R39 2.64891 0.00000 0.00000 0.00000 0.00000 2.64891 R40 2.61958 0.00000 0.00000 0.00000 0.00000 2.61958 R41 2.04993 0.00000 0.00000 0.00000 0.00000 2.04993 R42 2.04882 -0.00000 0.00000 -0.00000 -0.00000 2.04882 R43 2.63789 0.00000 0.00000 -0.00000 -0.00000 2.63789 R44 2.63943 0.00000 0.00000 0.00000 0.00000 2.63943 R45 2.62049 0.00000 0.00000 0.00000 0.00000 2.62049 R46 2.04610 0.00000 0.00000 0.00000 0.00000 2.04610 R47 2.61997 -0.00000 0.00000 -0.00000 -0.00000 2.61997 R48 2.62934 -0.00000 0.00000 0.00000 0.00000 2.62934 R49 2.04877 -0.00000 0.00000 -0.00000 -0.00000 2.04877 R50 2.61846 -0.00000 0.00000 -0.00000 -0.00000 2.61846 R51 2.04931 -0.00000 0.00000 -0.00000 -0.00000 2.04931 A1 1.56409 -0.00000 0.00000 0.00000 0.00000 1.56409 A2 1.85758 0.00000 0.00000 -0.00000 -0.00000 1.85758 A3 1.91338 0.00000 0.00000 0.00000 0.00000 1.91338 A4 2.11061 -0.00000 0.00000 -0.00000 -0.00000 2.11061 A5 2.25878 -0.00000 0.00000 -0.00000 -0.00000 2.25878 A6 1.78734 -0.00000 0.00000 -0.00000 -0.00000 1.78733 A7 1.78476 -0.00000 0.00000 0.00000 0.00000 1.78476 A8 1.96107 -0.00000 0.00000 -0.00000 -0.00000 1.96107 A9 2.01072 0.00000 0.00000 0.00000 0.00000 2.01072 A10 2.12132 -0.00000 0.00000 -0.00000 -0.00000 2.12132 A11 2.15113 0.00000 0.00000 0.00000 0.00000 2.15113 A12 1.92858 -0.00000 0.00000 -0.00000 -0.00000 1.92858 A13 2.14607 0.00000 0.00000 0.00000 0.00000 2.14607 A14 2.20848 0.00000 0.00000 0.00000 0.00000 2.20848 A15 1.96939 -0.00000 0.00000 -0.00000 -0.00000 1.96939 A16 1.89858 0.00000 0.00000 0.00000 0.00000 1.89858 A17 1.85784 0.00000 0.00000 -0.00000 -0.00000 1.85784 A18 1.92835 0.00000 0.00000 0.00000 0.00000 1.92835 A19 1.91199 0.00000 0.00000 -0.00000 -0.00000 1.91199 A20 1.89515 -0.00000 0.00000 -0.00000 -0.00000 1.89515 A21 1.91794 -0.00000 0.00000 -0.00000 -0.00000 1.91794 A22 1.92584 -0.00000 0.00000 0.00000 0.00000 1.92584 A23 1.87165 -0.00000 0.00000 -0.00000 -0.00000 1.87164 A24 1.90699 0.00000 0.00000 0.00000 0.00000 1.90699 A25 1.91502 0.00000 0.00000 0.00000 0.00000 1.91502 A26 1.92623 0.00000 0.00000 0.00000 0.00000 1.92623 A27 1.94689 -0.00000 0.00000 -0.00000 -0.00000 1.94689 A28 1.92833 0.00000 0.00000 0.00000 0.00000 1.92833 A29 1.88421 0.00000 0.00000 -0.00000 -0.00000 1.88421 A30 1.91082 0.00000 0.00000 -0.00000 -0.00000 1.91082 A31 1.90224 0.00000 0.00000 0.00000 0.00000 1.90224 A32 1.89015 -0.00000 0.00000 -0.00000 -0.00000 1.89015 A33 1.92431 -0.00000 0.00000 -0.00000 -0.00000 1.92431 A34 1.92629 0.00000 0.00000 0.00000 0.00000 1.92629 A35 1.93095 0.00000 0.00000 0.00000 0.00000 1.93096 A36 1.89643 -0.00000 0.00000 -0.00000 -0.00000 1.89643 A37 1.89567 0.00000 0.00000 -0.00000 -0.00000 1.89567 A38 1.88930 -0.00000 0.00000 -0.00000 -0.00000 1.88930 A39 1.98177 0.00000 0.00000 0.00000 0.00000 1.98177 A40 2.14274 0.00000 0.00000 0.00000 0.00000 2.14274 A41 2.15838 -0.00000 0.00000 -0.00000 -0.00000 2.15838 A42 1.92822 0.00000 0.00000 0.00000 0.00000 1.92822 A43 2.10590 -0.00000 0.00000 -0.00000 -0.00000 2.10590 A44 2.24879 0.00000 0.00000 0.00000 0.00000 2.24879 A45 1.98955 0.00000 0.00000 -0.00000 -0.00000 1.98955 A46 2.08860 -0.00000 0.00000 -0.00000 -0.00000 2.08860 A47 2.20493 0.00000 0.00000 0.00000 0.00000 2.20493 A48 2.11548 -0.00000 0.00000 -0.00000 -0.00000 2.11548 A49 2.09345 0.00000 0.00000 0.00000 0.00000 2.09345 A50 2.07426 0.00000 0.00000 -0.00000 -0.00000 2.07426 A51 2.10897 0.00000 0.00000 0.00000 0.00000 2.10897 A52 2.09847 0.00000 0.00000 0.00000 0.00000 2.09847 A53 2.07560 -0.00000 0.00000 -0.00000 -0.00000 2.07560 A54 2.09063 -0.00000 0.00000 0.00000 0.00000 2.09063 A55 2.09951 0.00000 0.00000 -0.00000 -0.00000 2.09951 A56 2.09301 0.00000 0.00000 0.00000 0.00000 2.09301 A57 2.09417 0.00000 0.00000 0.00000 0.00000 2.09417 A58 2.09597 0.00000 0.00000 0.00000 0.00000 2.09597 A59 2.09304 -0.00000 0.00000 -0.00000 -0.00000 2.09304 A60 2.09057 0.00000 0.00000 0.00000 0.00000 2.09057 A61 2.09303 0.00000 0.00000 0.00000 0.00000 2.09303 A62 2.09958 -0.00000 0.00000 -0.00000 -0.00000 2.09958 A63 2.10886 0.00000 0.00000 0.00000 0.00000 2.10886 A64 2.08274 0.00000 0.00000 0.00000 0.00000 2.08274 A65 2.09156 -0.00000 0.00000 -0.00000 -0.00000 2.09156 A66 2.09976 -0.00000 0.00000 -0.00000 -0.00000 2.09976 A67 2.14152 0.00000 0.00000 0.00000 0.00000 2.14152 A68 2.04182 -0.00000 0.00000 -0.00000 -0.00000 2.04182 A69 2.09510 0.00000 0.00000 0.00000 0.00000 2.09510 A70 2.08655 -0.00000 0.00000 -0.00000 -0.00000 2.08655 A71 2.10154 0.00000 0.00000 0.00000 0.00000 2.10154 A72 2.07013 -0.00000 0.00000 -0.00000 -0.00000 2.07013 A73 2.07623 0.00000 0.00000 0.00000 0.00000 2.07623 A74 2.13682 -0.00000 0.00000 -0.00000 -0.00000 2.13682 A75 2.06226 0.00000 0.00000 0.00000 0.00000 2.06226 A76 2.10090 -0.00000 0.00000 -0.00000 -0.00000 2.10090 A77 2.12003 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0.00000 -0.00285 D11 -3.13384 0.00000 0.00000 0.00000 0.00000 -3.13384 D12 -3.11304 0.00000 0.00000 0.00000 0.00000 -3.11304 D13 0.03915 0.00000 0.00000 0.00000 0.00000 0.03915 D14 -1.56341 0.00000 0.00000 -0.00000 -0.00000 -1.56341 D15 2.57340 -0.00000 0.00000 -0.00000 -0.00000 2.57340 D16 0.53431 -0.00000 0.00000 -0.00000 -0.00000 0.53431 D17 1.54370 0.00000 0.00000 -0.00000 -0.00000 1.54370 D18 -0.60267 -0.00000 0.00000 -0.00000 -0.00000 -0.60267 D19 -2.64176 -0.00000 0.00000 -0.00000 -0.00000 -2.64176 D20 -0.00034 0.00000 0.00000 0.00000 0.00000 -0.00034 D21 3.13367 0.00000 0.00000 0.00000 0.00000 3.13368 D22 -0.00129 -0.00000 0.00000 -0.00000 -0.00000 -0.00129 D23 -3.13516 -0.00000 0.00000 -0.00000 -0.00000 -3.13516 D24 0.00243 -0.00000 0.00000 -0.00000 -0.00000 0.00243 D25 3.13295 0.00000 0.00000 0.00000 0.00000 3.13295 D26 -0.00822 0.00000 0.00000 -0.00000 -0.00000 -0.00822 D27 -3.12400 0.00000 0.00000 0.00000 0.00000 -3.12400 D28 0.01375 0.00000 0.00000 0.00000 0.00000 0.01375 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0.00000 -0.00000 -0.00000 3.14057 D85 0.00632 0.00000 0.00000 -0.00000 -0.00000 0.00632 D86 3.13841 0.00000 0.00000 0.00000 0.00000 3.13841 D87 -3.11651 -0.00000 0.00000 -0.00000 -0.00000 -3.11651 D88 0.01558 -0.00000 0.00000 -0.00000 -0.00000 0.01558 D89 3.13927 -0.00000 0.00000 -0.00000 -0.00000 3.13927 D90 0.00104 -0.00000 0.00000 -0.00000 -0.00000 0.00104 D91 0.00714 -0.00000 0.00000 -0.00000 -0.00000 0.00714 D92 -3.13109 -0.00000 0.00000 -0.00000 -0.00000 -3.13109 D93 3.14085 -0.00000 0.00000 0.00000 0.00000 3.14085 D94 0.00279 -0.00000 0.00000 -0.00000 -0.00000 0.00279 D95 -0.00411 -0.00000 0.00000 0.00000 0.00000 -0.00411 D96 3.14101 -0.00000 0.00000 0.00000 0.00000 3.14101 D97 -0.00013 0.00000 0.00000 0.00000 0.00000 -0.00013 D98 -3.13335 -0.00000 0.00000 0.00000 0.00000 -3.13335 D99 3.13792 0.00000 0.00000 0.00000 0.00000 3.13792 D100 0.00470 -0.00000 0.00000 0.00000 0.00000 0.00470 D101 -3.12829 -0.00000 0.00000 0.00000 0.00000 -3.12829 D102 0.01275 -0.00000 0.00000 0.00000 0.00000 0.01275 D103 0.00008 0.00000 0.00000 0.00000 0.00000 0.00008 D104 3.14111 0.00000 0.00000 0.00000 0.00000 3.14111 D105 -0.01083 -0.00000 0.00000 -0.00000 -0.00000 -0.01083 D106 3.12856 -0.00000 0.00000 -0.00000 -0.00000 3.12856 D107 -3.13885 -0.00000 0.00000 -0.00000 -0.00000 -3.13886 D108 0.00054 -0.00000 0.00000 -0.00000 -0.00000 0.00054 D109 3.14109 0.00000 0.00000 -0.00000 -0.00000 3.14109 D110 -0.00063 -0.00000 0.00000 -0.00000 -0.00000 -0.00063 D111 0.00006 0.00000 0.00000 0.00000 0.00000 0.00006 D112 3.14153 -0.00000 0.00000 0.00000 0.00000 3.14153 D113 -3.14116 -0.00000 0.00000 -0.00000 -0.00000 -3.14116 D114 0.00016 -0.00000 0.00000 -0.00000 -0.00000 0.00016 D115 0.00055 -0.00000 0.00000 -0.00000 -0.00000 0.00055 D116 -3.14131 -0.00000 0.00000 -0.00000 -0.00000 -3.14131 D117 0.00006 0.00000 0.00000 0.00000 0.00000 0.00006 D118 -3.14080 0.00000 0.00000 0.00000 0.00000 -3.14080 D119 -3.14126 -0.00000 0.00000 0.00000 0.00000 -3.14126 D120 0.00106 0.00000 0.00000 0.00000 0.00000 0.00106 D121 3.13882 0.00000 0.00000 0.00000 0.00000 3.13882 D122 -0.00061 0.00000 0.00000 0.00000 0.00000 -0.00061 D123 -0.00349 0.00000 0.00000 0.00000 0.00000 -0.00349 D124 3.14026 0.00000 0.00000 0.00000 0.00000 3.14026 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000118 0.000006 NO RMS Displacement 0.000018 0.000004 NO Predicted change in Energy=-7.843560D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965006 7.977805 6.696179 2 9 0 -2.000555 10.814036 2.790445 3 9 0 2.384592 9.355874 -0.047430 4 8 0 1.084285 8.430107 4.473323 5 7 0 1.112234 11.209731 5.093614 6 7 0 2.117111 10.937276 5.953586 7 7 0 2.694600 12.634670 4.573018 8 7 0 -0.488045 7.380430 6.491699 9 7 0 3.764725 4.202469 11.976111 10 6 0 3.038856 11.816497 5.600997 11 6 0 1.474418 12.219245 4.280177 12 6 0 -0.110568 10.438700 5.111384 13 6 0 -0.053999 9.196426 4.179094 14 6 0 -1.351653 8.342117 4.377332 15 6 0 -1.365908 7.116379 3.454369 16 6 0 -1.473552 7.894171 5.808172 17 6 0 -2.183211 7.277920 8.052647 18 6 0 -0.863215 7.031636 7.771603 19 6 0 2.980869 4.684906 11.265097 20 6 0 0.124510 6.436284 8.682369 21 6 0 -0.109844 6.366560 10.063973 22 6 0 0.820459 5.791100 10.913779 23 6 0 2.016713 5.277022 10.391875 24 6 0 2.266430 5.348594 9.014411 25 6 0 1.326446 5.923439 8.173222 26 6 0 0.067773 9.647530 2.727445 27 6 0 1.184456 9.289982 1.969985 28 6 0 1.297013 9.716447 0.655300 29 6 0 0.330567 10.498859 0.042114 30 6 0 -0.788110 10.862855 0.785097 31 6 0 -0.898399 10.436320 2.098821 32 1 0 3.991817 11.872387 6.110068 33 1 0 0.826378 12.616673 3.511537 34 1 0 0.907645 7.989445 5.327673 35 1 0 -2.211413 8.975230 4.141368 36 1 0 -2.733404 7.070022 8.959113 37 1 0 -1.019838 6.780950 10.485377 38 1 0 0.631566 5.744511 11.980850 39 1 0 3.191769 4.951531 8.610887 40 1 0 1.515264 5.972363 7.106721 41 1 0 1.959306 8.679500 2.416378 42 1 0 0.452555 10.813419 -0.988216 43 1 0 -1.576567 11.472911 0.358251 44 1 0 -0.940310 11.089424 4.830622 45 1 0 -0.256495 10.114574 6.143208 46 1 0 -0.483926 6.497376 3.634077 47 1 0 -2.259253 6.513442 3.636410 48 1 0 -1.368447 7.423869 2.405820 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.922309 0.000000 3 F 8.717428 5.423033 0.000000 4 O 4.641382 4.246343 4.794273 0.000000 5 N 5.444028 3.892380 5.611240 2.848130 0.000000 6 N 5.927717 5.193826 6.211648 3.089304 1.350393 7 N 7.630553 5.341981 5.674077 4.503487 2.192111 8 N 2.556170 5.270353 7.410441 2.765481 4.379393 9 N 9.349873 12.701485 13.154007 9.019396 10.173799 10 C 7.209808 5.856603 6.195762 4.069352 2.082660 11 C 6.598134 4.033529 5.268349 3.814063 1.346097 12 C 4.088447 3.016569 5.831955 2.422651 1.445700 13 C 4.036671 2.886882 4.882177 1.403391 2.499969 14 C 2.848277 3.008266 5.879265 2.439416 3.847988 15 C 3.715979 3.810018 5.598588 2.961013 5.058047 16 C 1.737810 4.232023 7.163095 2.934549 4.264952 17 C 1.714949 6.342574 9.528587 4.981528 5.922413 18 C 2.543481 6.357045 8.779955 4.077637 5.341395 19 C 8.189727 11.584496 12.253439 7.984470 9.173458 20 C 3.983259 7.641687 9.478469 4.755267 6.053144 21 C 4.700010 8.732642 10.835067 6.077790 7.046577 22 C 6.074502 9.958743 11.631949 6.965158 7.957450 23 C 6.765347 10.226373 11.213896 6.770571 8.005416 24 C 6.297211 9.317508 9.909047 5.613792 7.145469 25 C 4.981831 7.997572 8.971087 4.475632 6.121662 26 C 5.266553 2.375434 3.626658 2.358708 3.021610 27 C 6.424698 3.624940 2.348326 2.648796 3.667112 28 C 7.594729 4.078909 1.344125 4.034505 4.686435 29 C 7.841753 3.617567 2.352329 4.948074 5.160814 30 C 6.928440 2.343892 3.609727 4.798660 4.721753 31 C 5.608107 1.354903 4.068389 3.687030 3.689119 32 H 7.994291 6.931705 6.843303 4.793951 3.124786 33 H 6.784956 3.429436 5.072188 4.303356 2.136391 34 H 4.107356 4.782621 5.739358 0.977393 3.235256 35 H 2.844261 2.291432 6.230103 3.356930 4.116600 36 H 2.449199 7.253080 10.608338 6.045402 6.846035 37 H 4.424270 8.742973 11.364877 6.579654 7.295954 38 H 6.771313 10.820891 12.680480 7.986259 8.805321 39 H 7.122522 9.757394 9.747627 5.801846 7.474004 40 H 4.925765 7.377874 7.961518 3.627814 5.625394 41 H 6.561853 4.514052 2.590116 2.249196 3.779840 42 H 8.875266 4.505112 2.596590 5.992300 6.130326 43 H 7.369726 2.555279 4.509679 5.768241 5.451842 44 H 4.154741 2.315660 6.152688 3.361341 2.072819 45 H 3.493937 3.843438 6.773107 2.724635 2.043143 46 H 4.209976 4.652464 5.472924 2.626608 5.185003 47 H 3.464770 4.390637 6.573842 3.943764 5.962005 48 H 4.611184 3.469975 4.882252 3.361990 5.264101 6 7 8 9 10 6 N 0.000000 7 N 2.262876 0.000000 8 N 4.441572 6.435651 0.000000 9 N 9.183848 11.271777 7.633103 0.000000 10 C 1.321727 1.358182 5.736817 9.957027 0.000000 11 C 2.203814 1.321808 5.670646 11.346436 2.086681 12 C 2.433194 3.602927 3.376503 10.051515 3.472307 13 C 3.300470 4.419445 2.972269 10.015775 4.295618 14 C 4.609962 5.902242 2.478146 10.052634 5.731077 15 C 5.742540 6.941947 3.172655 10.365055 6.789777 16 C 4.708980 6.432062 1.304747 8.894475 5.982423 17 C 6.024095 8.037140 2.306654 7.760793 7.340249 18 C 5.238469 7.367698 1.378609 6.862937 6.544661 19 C 8.249264 10.395413 6.487260 1.163064 9.107414 20 C 5.628112 7.868425 2.462858 5.393499 6.850909 21 C 6.538047 8.792308 3.732574 4.832375 7.715846 22 C 7.264155 9.515886 4.877801 3.510128 8.333807 23 C 7.193536 9.404978 5.090139 2.592299 8.170803 24 C 6.373720 8.543781 4.252006 3.511433 7.354033 25 C 5.539900 7.737824 2.871014 4.834140 6.654083 26 C 4.033759 4.385130 4.429253 11.351386 4.667874 27 C 4.410498 4.499250 5.185513 11.517948 4.796491 28 C 5.498620 5.081121 6.535057 12.831771 5.648376 29 C 6.191078 5.538902 7.210539 13.923299 6.322356 30 C 5.929513 5.442145 6.691983 13.795936 6.224789 31 C 4.919703 4.885083 5.366957 12.576426 5.447211 32 H 2.100819 2.150900 6.355508 9.658658 1.081856 33 H 3.232641 2.148794 6.166629 12.291530 3.146614 34 H 3.247196 5.033967 1.916718 8.167364 4.388974 35 H 5.086244 6.135697 3.322264 10.948821 6.145619 36 H 6.893210 8.925601 3.350540 7.716918 8.192982 37 H 6.903088 9.111480 4.073284 5.635858 8.104746 38 H 8.093180 10.325036 5.836140 3.492077 9.130530 39 H 6.636662 8.693802 4.891987 3.494868 7.497372 40 H 5.132475 7.224736 2.524709 5.648324 6.224343 41 H 4.199321 4.564551 4.928017 10.709428 4.598693 42 H 7.139657 6.266661 8.283675 14.924775 7.149325 43 H 6.725915 6.112021 7.453353 14.709296 6.993323 44 H 3.260679 3.958120 4.089054 10.982965 4.117751 45 H 2.519286 4.186327 2.765973 9.227457 3.748316 46 H 5.644309 6.975027 2.990954 9.638836 6.676212 47 H 6.640194 7.930153 3.470089 10.544170 7.749320 48 H 6.089317 6.953958 4.179880 11.327725 6.994902 11 12 13 14 15 11 C 0.000000 12 C 2.524565 0.000000 13 C 3.388763 1.554224 0.000000 14 C 4.798775 2.544560 1.566221 0.000000 15 C 5.898191 3.919107 2.563772 1.534438 0.000000 16 C 5.452666 2.969489 2.522874 1.504267 2.481318 17 C 7.212939 4.789302 4.818571 3.915603 4.673140 18 C 6.675768 4.387634 4.271682 3.671104 4.347228 19 C 10.383871 8.973924 8.931723 8.921168 9.263585 20 C 7.392171 5.369034 5.284859 4.934025 5.478673 21 C 8.379505 6.411744 6.530166 6.146772 6.769549 22 C 9.260313 7.492315 7.597164 7.345127 7.885389 23 C 9.265064 7.684519 7.632053 7.544231 7.934378 24 C 8.381294 6.840534 6.600795 6.599560 6.872627 25 C 7.403706 5.641581 5.345197 5.237461 5.562324 26 C 3.317130 2.518118 1.524994 2.537912 2.998430 27 C 3.741877 3.586785 2.534301 3.622929 3.665010 28 C 4.408538 4.728596 3.809564 4.770507 4.656854 29 C 4.714796 5.088784 4.354173 5.125965 5.095359 30 C 4.378860 4.399515 3.851639 4.424461 4.636265 31 C 3.683396 3.113876 2.564738 3.127737 3.616363 32 H 3.131471 4.458967 5.220925 6.634595 7.640521 33 H 1.081069 2.860235 3.594271 4.874961 5.921370 34 H 4.394279 2.661276 1.923745 2.476278 3.072548 35 H 4.912052 2.737923 2.169051 1.093480 2.154571 36 H 8.130972 5.747372 5.877873 4.951785 5.672248 37 H 8.619796 6.563971 6.821773 6.313126 7.047507 38 H 10.096185 8.353187 8.558804 8.276122 8.864130 39 H 8.632730 7.298012 6.942258 7.075433 7.214476 40 H 6.856717 5.154888 4.629058 4.613514 4.790574 41 H 4.029722 3.826515 2.725395 3.862851 3.818091 42 H 5.547658 6.136989 5.438046 6.176698 6.058999 43 H 5.024642 5.080454 4.701003 5.099556 5.348803 44 H 2.722205 1.091211 2.189402 2.814671 4.226144 45 H 3.300998 1.091336 2.177555 2.731171 4.177299 46 H 6.082133 4.225620 2.786888 2.169895 1.092406 47 H 6.849156 4.711693 3.515118 2.171810 1.093040 48 H 5.881388 4.241644 2.830941 2.174930 1.092708 16 17 18 19 20 16 C 0.000000 17 C 2.433321 0.000000 18 C 2.229695 1.371871 0.000000 19 C 7.740755 6.611450 5.699879 0.000000 20 C 3.597256 2.535839 1.469538 4.230437 0.000000 21 C 4.722832 3.029003 2.502969 3.717952 1.403073 22 C 5.979349 4.406670 3.774514 2.452439 2.424829 23 C 6.327856 5.207201 4.270654 1.429236 2.801201 24 C 5.545033 4.944349 3.764555 2.452855 2.425106 25 C 4.161399 3.763888 2.486768 3.718974 1.402459 26 C 3.865337 6.248180 5.757878 10.295885 6.765828 27 C 4.872881 7.237980 6.553766 10.527722 7.370425 28 C 6.127709 8.531068 7.906742 11.862528 8.750318 29 C 6.579261 8.992340 8.555218 12.914391 9.549920 30 C 5.874879 8.222856 7.968384 12.735881 9.099138 31 C 4.533498 6.861070 6.616159 11.495569 7.771083 32 H 6.766654 7.938118 7.054425 8.902597 7.150105 33 H 5.732908 7.627686 7.224647 11.299223 8.088716 34 H 2.431061 4.181524 3.166408 7.104312 3.778835 35 H 2.119283 4.263773 4.332874 9.803784 5.702935 36 H 3.492116 1.080562 2.215685 6.607516 2.940389 37 H 4.829220 2.742005 2.729825 4.583341 2.163138 38 H 6.866914 5.070018 4.648529 2.674751 3.408171 39 H 6.187048 5.883377 4.634019 2.675892 3.408471 40 H 3.783200 4.034597 2.687246 4.593216 2.152228 41 H 4.889327 7.133891 6.273796 9.762182 6.903704 42 H 7.643480 10.059037 9.631592 13.931788 10.620128 43 H 6.520708 8.784629 8.671308 13.631087 9.876852 44 H 3.383725 5.143327 5.012081 9.889185 6.133638 45 H 2.554147 3.924895 3.538967 8.136066 4.485791 46 H 2.767144 4.797976 4.189082 8.574515 5.085192 47 H 2.690779 4.482562 4.395141 9.433943 5.581217 48 H 3.436310 5.707170 5.403770 10.242327 6.526815 21 22 23 24 25 21 C 0.000000 22 C 1.385203 0.000000 23 C 2.411816 1.402741 0.000000 24 C 2.790074 2.427806 1.401745 0.000000 25 C 2.415414 2.790016 2.411793 1.386223 0.000000 26 C 8.038715 9.080454 9.035662 7.927223 6.716367 27 C 8.702542 9.610729 9.366148 8.144270 7.059314 28 C 10.085838 10.994173 10.725081 9.481173 8.420625 29 C 10.849309 11.857322 11.714445 10.524965 9.383025 30 C 10.333163 11.441171 11.461185 10.366238 9.135293 31 C 8.979332 10.111183 10.192693 9.150217 7.887609 32 H 7.922822 8.373482 8.107635 7.346566 6.837454 33 H 9.103561 10.068846 10.130470 9.229319 8.171949 34 H 5.108970 6.003741 5.850933 4.734176 3.541317 35 H 6.804337 8.074434 8.403727 7.546529 6.171363 36 H 2.932345 4.252800 5.275535 5.288167 4.291231 37 H 1.085076 2.133078 3.389864 3.874911 3.403885 38 H 2.147335 1.084662 2.159171 3.410175 3.874649 39 H 3.874843 3.410468 2.158384 1.084778 2.148391 40 H 3.397309 3.874184 3.395171 2.143039 1.084191 41 H 8.253289 9.046858 8.671142 7.397519 6.413863 42 H 11.926513 12.923487 12.751657 11.541533 10.421494 43 H 11.064680 12.224887 12.327786 11.278518 10.014884 44 H 7.098104 8.256957 8.570621 7.793869 6.557329 45 H 5.426003 6.527680 6.827925 6.109297 4.918564 46 H 6.442097 7.429287 7.308235 6.150784 4.920436 47 H 6.779019 7.935143 8.090051 7.124715 5.812745 48 H 7.832579 8.935469 8.935622 7.822567 6.540387 26 27 28 29 30 26 C 0.000000 27 C 1.395911 0.000000 28 C 2.410304 1.386701 0.000000 29 C 2.829280 2.430473 1.386428 0.000000 30 C 2.445868 2.787276 2.383030 1.391386 0.000000 31 C 1.396728 2.380961 2.724299 2.396730 1.385629 32 H 5.638284 5.629421 6.454808 7.218822 7.226491 33 H 3.163241 3.683948 4.097670 4.094858 3.621592 34 H 3.196218 3.611383 4.996520 5.879397 5.636228 35 H 2.765113 4.043006 5.001112 5.058358 4.105299 36 H 7.302316 8.314190 9.602142 10.032832 9.218693 37 H 8.341804 9.146915 10.517384 11.167282 10.526685 38 H 10.058673 10.634541 12.020282 12.854098 12.391845 39 H 8.150254 8.182484 9.464983 10.601094 10.584242 40 H 5.897469 6.123895 7.462348 8.473567 8.317775 41 H 2.147496 1.082750 2.148322 3.405875 3.869937 42 H 3.913246 3.406977 2.148860 1.084163 2.164793 43 H 3.413056 3.871190 3.380956 2.164689 1.084449 44 H 2.742015 3.991975 4.931936 4.989359 4.054722 45 H 3.462761 4.491334 5.717432 6.141308 5.436166 46 H 3.324127 3.653949 4.733632 5.438516 5.221745 47 H 4.007964 4.727079 5.638554 5.959000 5.404780 48 H 2.666615 3.192122 3.927457 4.234303 3.845798 31 32 33 34 35 31 C 0.000000 32 H 6.485878 0.000000 33 H 3.118424 4.162490 0.000000 34 H 4.435592 5.020109 4.971538 0.000000 35 H 2.833864 7.123858 4.783823 3.479599 0.000000 36 H 7.858932 8.741188 8.550641 5.223977 5.207010 37 H 9.149361 8.377515 9.278934 5.637160 6.817710 38 H 11.045739 9.127334 10.908428 7.027141 8.943017 39 H 9.445602 7.402191 9.505411 5.022514 8.084623 40 H 7.129639 6.475872 7.585958 2.757324 5.630155 41 H 3.369531 5.288570 4.240782 3.171404 4.523045 42 H 3.390734 8.002088 4.862021 6.933425 6.065335 43 H 2.136356 8.015602 4.126203 6.557514 4.577490 44 H 2.809099 5.155181 2.682100 3.643058 2.561365 45 H 4.107631 4.597734 3.789301 2.556657 3.021121 46 H 4.247832 7.419807 6.259209 2.651604 3.062893 47 H 4.427762 8.597276 6.840040 3.881777 2.513498 48 H 3.064319 7.889436 5.745005 3.746691 2.475770 36 37 38 39 40 36 H 0.000000 37 H 2.312868 0.000000 38 H 4.712844 2.457189 0.000000 39 H 6.302138 4.959649 4.305822 0.000000 40 H 4.763129 4.300683 4.958828 2.472909 0.000000 41 H 8.210927 8.808436 10.092382 7.334075 5.433699 42 H 11.095616 12.250391 13.925607 11.576174 9.491742 43 H 9.731317 11.175112 13.144399 11.548655 9.238901 44 H 6.034502 7.109538 9.064472 8.308924 6.115128 45 H 4.830497 5.527222 7.346031 6.681091 4.607104 46 H 5.808965 6.878076 8.454569 6.377226 4.041244 47 H 5.372687 6.965347 8.864410 7.543118 5.155851 48 H 6.703279 8.112590 9.924791 8.087699 5.702730 41 42 43 44 45 41 H 0.000000 42 H 4.291289 0.000000 43 H 4.953930 2.522943 0.000000 44 H 4.477062 5.989585 4.533650 0.000000 45 H 4.567108 7.200579 6.087150 1.772236 0.000000 46 H 3.494829 6.393028 6.056471 4.767275 4.408127 47 H 4.896583 6.872472 5.984039 4.909722 4.823197 48 H 3.556777 5.130748 4.542091 4.415796 4.737552 46 47 48 46 H 0.000000 47 H 1.775401 0.000000 48 H 1.774650 1.771091 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2295882 0.0722157 0.0655256 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2351363311 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-53453.chk" B after Tr= -0.000011 -0.000006 0.000009 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40649283. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 1648. Iteration 1 A*A^-1 deviation from orthogonality is 2.58D-15 for 1395 187. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1648. Iteration 1 A^-1*A deviation from orthogonality is 2.24D-15 for 1100 308. Error on total polarization charges = 0.00935 SCF Done: E(RAPF) = -1794.20712089 A.U. after 3 cycles NFock= 3 Conv=0.53D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000003 0.000000265 -0.000000056 2 9 0.000000389 0.000000741 0.000000499 3 9 0.000000042 0.000000686 0.000000031 4 8 -0.000000017 -0.000000020 0.000000054 5 7 0.000000193 0.000000079 0.000000377 6 7 0.000000497 -0.000000398 0.000000388 7 7 0.000000527 -0.000000224 0.000000744 8 7 -0.000000193 0.000000007 -0.000000248 9 7 -0.000000494 -0.000001634 -0.000000906 10 6 0.000000505 -0.000000316 0.000000507 11 6 0.000000619 0.000000018 0.000000632 12 6 0.000000157 -0.000000027 0.000000338 13 6 0.000000048 0.000000389 -0.000000018 14 6 -0.000000023 0.000000510 0.000000030 15 6 -0.000000207 0.000000595 -0.000000226 16 6 -0.000000048 0.000000169 -0.000000139 17 6 -0.000000159 -0.000000104 -0.000000136 18 6 -0.000000182 -0.000000304 -0.000000153 19 6 -0.000000291 -0.000001461 -0.000000667 20 6 -0.000000199 -0.000000554 -0.000000319 21 6 -0.000000173 -0.000000754 -0.000000359 22 6 -0.000000176 -0.000001064 -0.000000519 23 6 -0.000000442 -0.000001068 -0.000000682 24 6 -0.000000366 -0.000000926 -0.000000597 25 6 -0.000000254 -0.000000665 -0.000000476 26 6 0.000000045 0.000000555 0.000000100 27 6 -0.000000081 0.000000560 0.000000167 28 6 0.000000051 0.000000645 0.000000370 29 6 0.000000159 0.000000999 0.000000229 30 6 0.000000158 0.000001017 0.000000462 31 6 0.000000190 0.000000679 0.000000643 32 1 0.000000465 -0.000000625 0.000000504 33 1 0.000000520 0.000000274 0.000000722 34 1 -0.000000073 -0.000000041 -0.000000102 35 1 0.000000024 0.000000604 0.000000118 36 1 -0.000000090 -0.000000198 -0.000000152 37 1 -0.000000124 -0.000000678 -0.000000280 38 1 -0.000000208 -0.000001202 -0.000000508 39 1 -0.000000436 -0.000000985 -0.000000706 40 1 -0.000000338 -0.000000465 -0.000000513 41 1 -0.000000078 0.000000352 -0.000000072 42 1 0.000000157 0.000001150 0.000000366 43 1 0.000000262 0.000001201 0.000000562 44 1 0.000000346 0.000000333 0.000000437 45 1 0.000000241 -0.000000051 0.000000316 46 1 -0.000000365 0.000000450 -0.000000351 47 1 -0.000000347 0.000000695 -0.000000284 48 1 -0.000000234 0.000000790 -0.000000128 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001634 RMS 0.000000499 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000375 RMS 0.000000056 Search for a local minimum. Step number 218 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 218 DE= -7.32D-11 DEPred=-7.84D-12 R= 9.33D+00 Trust test= 9.33D+00 RLast= 5.53D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 ITU= -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 -1 -1 0 0 -1 0 -1 -1 ITU= -1 0 -1 0 0 0 -1 -1 0 -1 -1 0 0 -1 0 0 -1 -1 -1 -1 ITU= 0 0 -1 0 -1 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 ITU= 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 -1 -1 0 -1 0 0 -1 0 -1 Eigenvalues --- 0.00222 0.00286 0.00302 0.00402 0.00504 Eigenvalues --- 0.00813 0.00948 0.01268 0.01473 0.01637 Eigenvalues --- 0.01795 0.01929 0.02049 0.02068 0.02079 Eigenvalues --- 0.02129 0.02143 0.02154 0.02175 0.02186 Eigenvalues --- 0.02195 0.02202 0.02213 0.02229 0.02234 Eigenvalues --- 0.02255 0.02268 0.02290 0.02305 0.02413 Eigenvalues --- 0.02476 0.02502 0.03123 0.04586 0.04694 Eigenvalues --- 0.04884 0.05088 0.05497 0.05563 0.05582 Eigenvalues --- 0.05801 0.06104 0.06284 0.06627 0.07318 Eigenvalues --- 0.07400 0.08459 0.08638 0.09900 0.12600 Eigenvalues --- 0.15078 0.15507 0.15784 0.15944 0.15959 Eigenvalues --- 0.15994 0.16001 0.16002 0.16011 0.16021 Eigenvalues --- 0.16026 0.16121 0.16191 0.16967 0.18637 Eigenvalues --- 0.19119 0.19349 0.20690 0.21998 0.22062 Eigenvalues --- 0.22355 0.22818 0.23015 0.23409 0.23760 Eigenvalues --- 0.23982 0.24477 0.24678 0.24852 0.24981 Eigenvalues --- 0.25087 0.25173 0.25808 0.26404 0.26583 Eigenvalues --- 0.27226 0.28521 0.29405 0.30088 0.31096 Eigenvalues --- 0.32188 0.33623 0.34445 0.34502 0.34532 Eigenvalues --- 0.34671 0.34741 0.34816 0.34997 0.35354 Eigenvalues --- 0.35415 0.35439 0.35466 0.35496 0.35577 Eigenvalues --- 0.35686 0.35982 0.36126 0.36543 0.37110 Eigenvalues --- 0.39627 0.40892 0.41299 0.42137 0.42340 Eigenvalues --- 0.42872 0.44216 0.45320 0.45568 0.46570 Eigenvalues --- 0.46785 0.46879 0.47225 0.47366 0.47549 Eigenvalues --- 0.47935 0.48504 0.49181 0.51298 0.51475 Eigenvalues --- 0.52637 0.53756 0.54057 0.56218 0.59269 Eigenvalues --- 0.65091 0.67583 1.26679 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 218 217 216 215 214 213 212 211 210 209 RFO step: Lambda=-4.01695743D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.21648123D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001956 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28399 -0.00000 0.00000 0.00000 0.00000 3.28399 R2 3.24078 0.00000 0.00000 0.00000 0.00000 3.24078 R3 2.56040 -0.00000 0.00000 -0.00000 -0.00000 2.56039 R4 2.54003 0.00000 0.00000 0.00000 0.00000 2.54003 R5 2.65202 0.00000 0.00000 0.00000 0.00000 2.65202 R6 1.84701 -0.00000 0.00000 0.00000 0.00000 1.84701 R7 2.55187 0.00000 0.00000 0.00000 0.00000 2.55187 R8 2.54375 -0.00000 0.00000 -0.00000 -0.00000 2.54375 R9 2.73198 0.00000 0.00000 0.00000 0.00000 2.73198 R10 2.49770 0.00000 0.00000 -0.00000 -0.00000 2.49770 R11 2.56659 -0.00000 0.00000 -0.00000 -0.00000 2.56659 R12 2.49785 -0.00000 0.00000 0.00000 0.00000 2.49785 R13 2.46561 -0.00000 0.00000 -0.00000 -0.00000 2.46561 R14 2.60519 0.00000 0.00000 0.00000 0.00000 2.60519 R15 2.19787 -0.00000 0.00000 -0.00000 -0.00000 2.19787 R16 2.04441 -0.00000 0.00000 -0.00000 -0.00000 2.04441 R17 2.04293 0.00000 0.00000 0.00000 0.00000 2.04293 R18 2.93706 -0.00000 0.00000 -0.00000 -0.00000 2.93706 R19 2.06209 0.00000 0.00000 0.00000 0.00000 2.06209 R20 2.06233 0.00000 0.00000 0.00000 0.00000 2.06233 R21 2.95973 -0.00000 0.00000 -0.00000 -0.00000 2.95973 R22 2.88182 -0.00000 0.00000 -0.00000 -0.00000 2.88182 R23 2.89967 -0.00000 0.00000 -0.00000 -0.00000 2.89967 R24 2.84265 0.00000 0.00000 -0.00000 -0.00000 2.84265 R25 2.06638 0.00000 0.00000 0.00000 0.00000 2.06638 R26 2.06435 -0.00000 0.00000 -0.00000 -0.00000 2.06435 R27 2.06555 0.00000 0.00000 0.00000 0.00000 2.06555 R28 2.06492 -0.00000 0.00000 -0.00000 -0.00000 2.06492 R29 2.59246 0.00000 0.00000 -0.00000 -0.00000 2.59246 R30 2.04197 0.00000 0.00000 0.00000 0.00000 2.04197 R31 2.77702 0.00000 0.00000 0.00000 0.00000 2.77702 R32 2.70086 0.00000 0.00000 0.00000 0.00000 2.70086 R33 2.65142 0.00000 0.00000 -0.00000 -0.00000 2.65142 R34 2.65026 0.00000 0.00000 0.00000 0.00000 2.65026 R35 2.61765 0.00000 0.00000 0.00000 0.00000 2.61765 R36 2.05050 0.00000 0.00000 0.00000 0.00000 2.05050 R37 2.65080 -0.00000 0.00000 -0.00000 -0.00000 2.65080 R38 2.04971 -0.00000 0.00000 0.00000 0.00000 2.04971 R39 2.64891 -0.00000 0.00000 0.00000 0.00000 2.64891 R40 2.61958 -0.00000 0.00000 -0.00000 -0.00000 2.61958 R41 2.04993 -0.00000 0.00000 -0.00000 -0.00000 2.04993 R42 2.04882 0.00000 0.00000 0.00000 0.00000 2.04882 R43 2.63789 -0.00000 0.00000 -0.00000 -0.00000 2.63789 R44 2.63943 -0.00000 0.00000 -0.00000 -0.00000 2.63943 R45 2.62049 -0.00000 0.00000 -0.00000 -0.00000 2.62049 R46 2.04610 -0.00000 0.00000 -0.00000 -0.00000 2.04610 R47 2.61997 0.00000 0.00000 0.00000 0.00000 2.61997 R48 2.62934 0.00000 0.00000 0.00000 0.00000 2.62934 R49 2.04877 0.00000 0.00000 0.00000 0.00000 2.04877 R50 2.61846 0.00000 0.00000 0.00000 0.00000 2.61846 R51 2.04931 0.00000 0.00000 0.00000 0.00000 2.04931 A1 1.56409 0.00000 0.00000 0.00000 0.00000 1.56409 A2 1.85758 -0.00000 0.00000 0.00000 0.00000 1.85758 A3 1.91338 -0.00000 0.00000 -0.00000 -0.00000 1.91338 A4 2.11061 0.00000 0.00000 0.00000 0.00000 2.11061 A5 2.25878 0.00000 0.00000 0.00000 0.00000 2.25878 A6 1.78733 0.00000 0.00000 0.00000 0.00000 1.78733 A7 1.78476 0.00000 0.00000 -0.00000 -0.00000 1.78476 A8 1.96107 0.00000 0.00000 0.00000 0.00000 1.96107 A9 2.01072 -0.00000 0.00000 -0.00000 -0.00000 2.01072 A10 2.12132 0.00000 0.00000 0.00000 0.00000 2.12132 A11 2.15113 0.00000 0.00000 -0.00000 -0.00000 2.15113 A12 1.92858 0.00000 0.00000 0.00000 0.00000 1.92858 A13 2.14607 -0.00000 0.00000 -0.00000 -0.00000 2.14607 A14 2.20848 -0.00000 0.00000 -0.00000 -0.00000 2.20848 A15 1.96939 0.00000 0.00000 0.00000 0.00000 1.96939 A16 1.89858 -0.00000 0.00000 -0.00000 -0.00000 1.89858 A17 1.85784 -0.00000 0.00000 0.00000 0.00000 1.85784 A18 1.92835 -0.00000 0.00000 -0.00000 -0.00000 1.92835 A19 1.91199 -0.00000 0.00000 0.00000 0.00000 1.91199 A20 1.89515 0.00000 0.00000 0.00000 0.00000 1.89515 A21 1.91794 0.00000 0.00000 0.00000 0.00000 1.91794 A22 1.92584 0.00000 0.00000 -0.00000 -0.00000 1.92584 A23 1.87164 0.00000 0.00000 0.00000 0.00000 1.87165 A24 1.90699 -0.00000 0.00000 -0.00000 -0.00000 1.90699 A25 1.91502 -0.00000 0.00000 -0.00000 -0.00000 1.91502 A26 1.92623 -0.00000 0.00000 -0.00000 -0.00000 1.92623 A27 1.94689 0.00000 0.00000 0.00000 0.00000 1.94689 A28 1.92833 -0.00000 0.00000 -0.00000 -0.00000 1.92833 A29 1.88421 -0.00000 0.00000 0.00000 0.00000 1.88421 A30 1.91082 0.00000 0.00000 0.00000 0.00000 1.91082 A31 1.90224 -0.00000 0.00000 -0.00000 -0.00000 1.90224 A32 1.89015 0.00000 0.00000 0.00000 0.00000 1.89015 A33 1.92431 0.00000 0.00000 0.00000 0.00000 1.92431 A34 1.92629 -0.00000 0.00000 -0.00000 -0.00000 1.92629 A35 1.93096 -0.00000 0.00000 -0.00000 -0.00000 1.93095 A36 1.89643 -0.00000 0.00000 0.00000 0.00000 1.89643 A37 1.89567 -0.00000 0.00000 0.00000 0.00000 1.89567 A38 1.88930 0.00000 0.00000 0.00000 0.00000 1.88930 A39 1.98177 -0.00000 0.00000 -0.00000 -0.00000 1.98177 A40 2.14274 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3.13882 -0.00000 0.00000 -0.00000 -0.00000 3.13882 D122 -0.00061 -0.00000 0.00000 -0.00000 -0.00000 -0.00061 D123 -0.00349 -0.00000 0.00000 -0.00000 -0.00000 -0.00349 D124 3.14026 -0.00000 0.00000 -0.00000 -0.00000 3.14026 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000126 0.000006 NO RMS Displacement 0.000020 0.000004 NO Predicted change in Energy=-8.626921D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965000 7.977811 6.696178 2 9 0 -2.000556 10.814027 2.790446 3 9 0 2.384595 9.355884 -0.047432 4 8 0 1.084290 8.430111 4.473325 5 7 0 1.112227 11.209735 5.093616 6 7 0 2.117103 10.937284 5.953591 7 7 0 2.694588 12.634683 4.573029 8 7 0 -0.488042 7.380426 6.491697 9 7 0 3.764717 4.202452 11.976110 10 6 0 3.038844 11.816511 5.601008 11 6 0 1.474410 12.219253 4.280182 12 6 0 -0.110572 10.438700 5.111381 13 6 0 -0.053996 9.196426 4.179092 14 6 0 -1.351648 8.342113 4.377329 15 6 0 -1.365896 7.116373 3.454367 16 6 0 -1.473548 7.894169 5.808169 17 6 0 -2.183206 7.277927 8.052648 18 6 0 -0.863212 7.031637 7.771602 19 6 0 2.980863 4.684892 11.265096 20 6 0 0.124513 6.436283 8.682369 21 6 0 -0.109827 6.366591 10.063977 22 6 0 0.820474 5.791127 10.913782 23 6 0 2.016710 5.277013 10.391874 24 6 0 2.266413 5.348555 9.014406 25 6 0 1.326432 5.923404 8.173217 26 6 0 0.067776 9.647529 2.727444 27 6 0 1.184460 9.289987 1.969984 28 6 0 1.297014 9.716453 0.655298 29 6 0 0.330565 10.498860 0.042113 30 6 0 -0.788113 10.862852 0.785096 31 6 0 -0.898400 10.436316 2.098821 32 1 0 3.991803 11.872405 6.110084 33 1 0 0.826372 12.616678 3.511540 34 1 0 0.907649 7.989448 5.327674 35 1 0 -2.211409 8.975222 4.141362 36 1 0 -2.733398 7.070032 8.959115 37 1 0 -1.019807 6.781009 10.485383 38 1 0 0.631592 5.744562 11.980857 39 1 0 3.191738 4.951464 8.610879 40 1 0 1.515238 5.972305 7.106713 41 1 0 1.959312 8.679508 2.416376 42 1 0 0.452551 10.813420 -0.988217 43 1 0 -1.576573 11.472905 0.358251 44 1 0 -0.940315 11.089422 4.830614 45 1 0 -0.256503 10.114575 6.143205 46 1 0 -0.483914 6.497373 3.634079 47 1 0 -2.259241 6.513435 3.636406 48 1 0 -1.368433 7.423863 2.405819 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.922298 0.000000 3 F 8.717427 5.423033 0.000000 4 O 4.641379 4.246341 4.794277 0.000000 5 N 5.444017 3.892377 5.611244 2.848131 0.000000 6 N 5.927705 5.193823 6.211655 3.089305 1.350393 7 N 7.630541 5.341982 5.674089 4.503490 2.192111 8 N 2.556170 5.270349 7.410444 2.765482 4.379395 9 N 9.349872 12.701485 13.154017 9.019400 10.173812 10 C 7.209796 5.856602 6.195773 4.069355 2.082660 11 C 6.598124 4.033530 5.268355 3.814065 1.346097 12 C 4.088437 3.016563 5.831956 2.422652 1.445700 13 C 4.036668 2.886879 4.882178 1.403391 2.499969 14 C 2.848277 3.008262 5.879265 2.439416 3.847987 15 C 3.715985 3.810017 5.598589 2.961013 5.058048 16 C 1.737811 4.232017 7.163096 2.934549 4.264950 17 C 1.714949 6.342565 9.528589 4.981527 5.922404 18 C 2.543481 6.357039 8.779958 4.077637 5.341392 19 C 8.189726 11.584495 12.253448 7.984473 9.173469 20 C 3.983259 7.641682 9.478474 4.755268 6.053145 21 C 4.700012 8.732628 10.835064 6.077781 7.046556 22 C 6.074503 9.958731 11.631947 6.965151 7.957435 23 C 6.765346 10.226371 11.213904 6.770573 8.005424 24 C 6.297209 9.317515 9.909064 5.613806 7.145500 25 C 4.981829 7.997579 8.971104 4.475647 6.121693 26 C 5.266549 2.375433 3.626658 2.358709 3.021611 27 C 6.424697 3.624939 2.348326 2.648799 3.667114 28 C 7.594726 4.078909 1.344125 4.034508 4.686438 29 C 7.841749 3.617567 2.352329 4.948077 5.160816 30 C 6.928433 2.343892 3.609727 4.798661 4.721754 31 C 5.608099 1.354903 4.068389 3.687029 3.689119 32 H 7.994278 6.931704 6.843317 4.793954 3.124786 33 H 6.784947 3.429439 5.072191 4.303358 2.136391 34 H 4.107354 4.782618 5.739362 0.977393 3.235257 35 H 2.844260 2.291427 6.230101 3.356930 4.116600 36 H 2.449201 7.253070 10.608339 6.045401 6.846025 37 H 4.424272 8.742949 11.364864 6.579636 7.295912 38 H 6.771314 10.820874 12.680473 7.986247 8.805295 39 H 7.122520 9.757408 9.747654 5.801869 7.474053 40 H 4.925762 7.377889 7.961544 3.627845 5.625447 41 H 6.561855 4.514052 2.590116 2.249200 3.779844 42 H 8.875262 4.505112 2.596590 5.992303 6.130329 43 H 7.369717 2.555279 4.509679 5.768242 5.451842 44 H 4.154733 2.315651 6.152684 3.361341 2.072819 45 H 3.493923 3.843429 6.773109 2.724637 2.043143 46 H 4.209980 4.652465 5.472930 2.626609 5.185005 47 H 3.464779 4.390633 6.573842 3.943765 5.962004 48 H 4.611190 3.469976 4.882250 3.361989 5.264101 6 7 8 9 10 6 N 0.000000 7 N 2.262875 0.000000 8 N 4.441573 6.435653 0.000000 9 N 9.183863 11.271793 7.633103 0.000000 10 C 1.321727 1.358182 5.736819 9.957043 0.000000 11 C 2.203814 1.321808 5.670649 11.346450 2.086681 12 C 2.433195 3.602928 3.376506 10.051526 3.472307 13 C 3.300470 4.419448 2.972270 10.015780 4.295620 14 C 4.609961 5.902244 2.478146 10.052634 5.731077 15 C 5.742539 6.941951 3.172652 10.365049 6.789779 16 C 4.708977 6.432061 1.304747 8.894475 5.982421 17 C 6.024084 8.037130 2.306655 7.760792 7.340238 18 C 5.238465 7.367695 1.378609 6.862937 6.544656 19 C 8.249277 10.395426 6.487260 1.163064 9.107427 20 C 5.628112 7.868425 2.462858 5.393499 6.850909 21 C 6.538021 8.792282 3.732572 4.832375 7.715818 22 C 7.264136 9.515867 4.877799 3.510128 8.333786 23 C 7.193546 9.404987 5.090138 2.592299 8.170813 24 C 6.373756 8.543818 4.252009 3.511433 7.354073 25 C 5.539936 7.737859 2.871017 4.834140 6.654120 26 C 4.033761 4.385136 4.429254 11.351391 4.667879 27 C 4.410503 4.499258 5.185515 11.517956 4.796499 28 C 5.498625 5.081131 6.535059 12.831778 5.648386 29 C 6.191083 5.538912 7.210540 13.923306 6.322365 30 C 5.929516 5.442153 6.691982 13.795941 6.224795 31 C 4.919703 4.885089 5.366956 12.576429 5.447214 32 H 2.100819 2.150900 6.355510 9.658676 1.081856 33 H 3.232641 2.148794 6.166632 12.291543 3.146614 34 H 3.247197 5.033969 1.916719 8.167367 4.388976 35 H 5.086243 6.135699 3.322265 10.948822 6.145620 36 H 6.893197 8.925588 3.350540 7.716915 8.192968 37 H 6.903040 9.111430 4.073279 5.635858 8.104692 38 H 8.093147 10.325000 5.836138 3.492077 9.130492 39 H 6.636721 8.693863 4.891991 3.494868 7.497438 40 H 5.132538 7.224798 2.524714 5.648324 6.224409 41 H 4.199326 4.564559 4.928022 10.709437 4.598702 42 H 7.139662 6.266673 8.283675 14.924782 7.149335 43 H 6.725916 6.112029 7.453351 14.709300 6.993328 44 H 3.260679 3.958119 4.089058 10.982978 4.117751 45 H 2.519287 4.186327 2.765977 9.227470 3.748316 46 H 5.644310 6.975033 2.990949 9.638828 6.676216 47 H 6.640193 7.930156 3.470087 10.544163 7.749321 48 H 6.089316 6.953962 4.179878 11.327718 6.994904 11 12 13 14 15 11 C 0.000000 12 C 2.524565 0.000000 13 C 3.388765 1.554223 0.000000 14 C 4.798776 2.544559 1.566221 0.000000 15 C 5.898194 3.919106 2.563772 1.534438 0.000000 16 C 5.452665 2.969488 2.522874 1.504266 2.481318 17 C 7.212930 4.789295 4.818569 3.915603 4.673144 18 C 6.675766 4.387633 4.271682 3.671104 4.347228 19 C 10.383883 8.973934 8.931728 8.921168 9.263579 20 C 7.392172 5.369037 5.284861 4.934025 5.478671 21 C 8.379483 6.411730 6.530157 6.146769 6.769551 22 C 9.260297 7.492306 7.597158 7.345125 7.885389 23 C 9.265072 7.684527 7.632056 7.544231 7.934373 24 C 8.381326 6.840558 6.600808 6.599563 6.872618 25 C 7.403738 5.641606 5.345212 5.237464 5.562315 26 C 3.317134 2.518117 1.524993 2.537911 2.998430 27 C 3.741882 3.586785 2.534302 3.622929 3.665011 28 C 4.408544 4.728595 3.809564 4.770506 4.656854 29 C 4.714802 5.088782 4.354173 5.125963 5.095359 30 C 4.378865 4.399512 3.851637 4.424458 4.636264 31 C 3.683399 3.113872 2.564737 3.127734 3.616363 32 H 3.131471 4.458968 5.220927 6.634596 7.640524 33 H 1.081069 2.860235 3.594273 4.874963 5.921373 34 H 4.394281 2.661277 1.923746 2.476278 3.072547 35 H 4.912053 2.737923 2.169051 1.093480 2.154570 36 H 8.130962 5.747364 5.877871 4.951786 5.672253 37 H 8.619753 6.563940 6.821754 6.313120 7.047512 38 H 10.096156 8.353169 8.558792 8.276119 8.864132 39 H 8.632782 7.298048 6.942279 7.075437 7.214463 40 H 6.856771 5.154929 4.629084 4.613519 4.790559 41 H 4.029727 3.826517 2.725396 3.862852 3.818092 42 H 5.547665 6.136988 5.438046 6.176696 6.058999 43 H 5.024646 5.080451 4.701002 5.099552 5.348802 44 H 2.722204 1.091212 2.189401 2.814670 4.226144 45 H 3.300997 1.091336 2.177555 2.731169 4.177298 46 H 6.082137 4.225620 2.786890 2.169896 1.092406 47 H 6.849157 4.711692 3.515118 2.171809 1.093040 48 H 5.881391 4.241642 2.830940 2.174930 1.092708 16 17 18 19 20 16 C 0.000000 17 C 2.433321 0.000000 18 C 2.229695 1.371871 0.000000 19 C 7.740755 6.611449 5.699879 0.000000 20 C 3.597256 2.535839 1.469538 4.230436 0.000000 21 C 4.722830 3.029006 2.502969 3.717952 1.403073 22 C 5.979348 4.406672 3.774514 2.452439 2.424829 23 C 6.327855 5.207199 4.270653 1.429236 2.801201 24 C 5.545034 4.944346 3.764555 2.452855 2.425106 25 C 4.161400 3.763885 2.486768 3.718974 1.402459 26 C 3.865335 6.248178 5.757878 10.295890 6.765829 27 C 4.872882 7.237980 6.553768 10.527729 7.370429 28 C 6.127708 8.531068 7.906743 11.862536 8.750321 29 C 6.579259 8.992337 8.555217 12.914397 9.549922 30 C 5.874876 8.222851 7.968382 12.735885 9.099138 31 C 4.533495 6.861065 6.616156 11.495571 7.771082 32 H 6.766651 7.938105 7.054420 8.902611 7.150105 33 H 5.732908 7.627679 7.224646 11.299234 8.088718 34 H 2.431060 4.181523 3.166408 7.104315 3.778836 35 H 2.119283 4.263773 4.332874 9.803785 5.702936 36 H 3.492117 1.080562 2.215685 6.607513 2.940388 37 H 4.829217 2.742011 2.729825 4.583342 2.163138 38 H 6.866913 5.070021 4.648529 2.674750 3.408171 39 H 6.187050 5.883373 4.634019 2.675892 3.408471 40 H 3.783202 4.034592 2.687245 4.593217 2.152228 41 H 4.889330 7.133894 6.273800 9.762191 6.903710 42 H 7.643478 10.059034 9.631591 13.931794 10.620130 43 H 6.520703 8.784622 8.671304 13.631089 9.876850 44 H 3.383725 5.143323 5.012083 9.889196 6.133643 45 H 2.554144 3.924886 3.538966 8.136078 4.485795 46 H 2.767143 4.797979 4.189081 8.574508 5.085188 47 H 2.690780 4.482568 4.395142 9.433937 5.581216 48 H 3.436310 5.707174 5.403769 10.242321 6.526812 21 22 23 24 25 21 C 0.000000 22 C 1.385203 0.000000 23 C 2.411816 1.402741 0.000000 24 C 2.790074 2.427806 1.401745 0.000000 25 C 2.415414 2.790016 2.411793 1.386223 0.000000 26 C 8.038707 9.080447 9.035665 7.927236 6.716380 27 C 8.702536 9.610725 9.366154 8.144285 7.059330 28 C 10.085832 10.994170 10.725087 9.481188 8.420640 29 C 10.849302 11.857317 11.714450 10.524979 9.383038 30 C 10.333153 11.441164 11.461187 10.366249 9.135304 31 C 8.979322 10.111175 10.192694 9.150228 7.887619 32 H 7.922791 8.373458 8.107646 7.346610 6.837494 33 H 9.103542 10.068832 10.130478 9.229348 8.171977 34 H 5.108962 6.003734 5.850935 4.734189 3.541332 35 H 6.804334 8.074432 8.403728 7.546533 6.171367 36 H 2.932349 4.252802 5.275532 5.288161 4.291225 37 H 1.085076 2.133079 3.389864 3.874912 3.403885 38 H 2.147336 1.084662 2.159171 3.410175 3.874649 39 H 3.874844 3.410468 2.158383 1.084778 2.148391 40 H 3.397309 3.874184 3.395172 2.143040 1.084191 41 H 8.253285 9.046857 8.671150 7.397537 6.413881 42 H 11.926506 12.923482 12.751662 11.541547 10.421507 43 H 11.064668 12.224879 12.327787 11.278528 10.014893 44 H 7.098093 8.256951 8.570630 7.793893 6.557353 45 H 5.425988 6.527671 6.827935 6.109324 4.918592 46 H 6.442098 7.429286 7.308228 6.150771 4.920423 47 H 6.779027 7.935148 8.090046 7.124701 5.812731 48 H 7.832579 8.935468 8.935616 7.822559 6.540379 26 27 28 29 30 26 C 0.000000 27 C 1.395910 0.000000 28 C 2.410304 1.386701 0.000000 29 C 2.829280 2.430473 1.386428 0.000000 30 C 2.445868 2.787276 2.383030 1.391386 0.000000 31 C 1.396727 2.380960 2.724299 2.396730 1.385629 32 H 5.638289 5.629430 6.454819 7.218833 7.226498 33 H 3.163245 3.683951 4.097673 4.094863 3.621597 34 H 3.196219 3.611385 4.996523 5.879399 5.636228 35 H 2.765112 4.043004 5.001110 5.058354 4.105294 36 H 7.302314 8.314190 9.602142 10.032829 9.218687 37 H 8.341786 9.146900 10.517369 11.167265 10.526665 38 H 10.058662 10.634532 12.020273 12.854088 12.391832 39 H 8.150275 8.182508 9.465007 10.601117 10.584262 40 H 5.897492 6.123921 7.462373 8.473590 8.317795 41 H 2.147496 1.082750 2.148322 3.405875 3.869937 42 H 3.913246 3.406977 2.148860 1.084163 2.164794 43 H 3.413056 3.871190 3.380956 2.164690 1.084449 44 H 2.742011 3.991972 4.931932 4.989353 4.054715 45 H 3.462761 4.491335 5.717433 6.141307 5.436162 46 H 3.324129 3.653954 4.733637 5.438520 5.221748 47 H 4.007963 4.727079 5.638553 5.958998 5.404777 48 H 2.666614 3.192120 3.927454 4.234301 3.845798 31 32 33 34 35 31 C 0.000000 32 H 6.485882 0.000000 33 H 3.118428 4.162490 0.000000 34 H 4.435591 5.020112 4.971540 0.000000 35 H 2.833860 7.123859 4.783826 3.479599 0.000000 36 H 7.858926 8.741172 8.550633 5.223975 5.207011 37 H 9.149341 8.377457 9.278895 5.637143 6.817704 38 H 11.045726 9.127292 10.908402 7.027131 8.943013 39 H 9.445620 7.402264 9.505458 5.022534 8.084628 40 H 7.129658 6.475942 7.586007 2.757356 5.630161 41 H 3.369530 5.288581 4.240784 3.171409 4.523046 42 H 3.390734 8.002101 4.862026 6.933427 6.065331 43 H 2.136356 8.015608 4.126207 6.557514 4.577484 44 H 2.809093 5.155181 2.682098 3.643059 2.561364 45 H 4.107626 4.597734 3.789300 2.556660 3.021119 46 H 4.247834 7.419812 6.259214 2.651603 3.062893 47 H 4.427759 8.597278 6.840042 3.881777 2.513497 48 H 3.064319 7.889438 5.745008 3.746688 2.475770 36 37 38 39 40 36 H 0.000000 37 H 2.312882 0.000000 38 H 4.712850 2.457190 0.000000 39 H 6.302130 4.959649 4.305822 0.000000 40 H 4.763120 4.300682 4.958828 2.472911 0.000000 41 H 8.210930 8.808424 10.092375 7.334102 5.433729 42 H 11.095614 12.250375 13.925597 11.576197 9.491764 43 H 9.731309 11.175091 13.144385 11.548673 9.238919 44 H 6.034498 7.109511 9.064457 8.308959 6.115166 45 H 4.830487 5.527188 7.346013 6.681131 4.607149 46 H 5.808969 6.878081 8.454571 6.377209 4.041224 47 H 5.372695 6.965363 8.864419 7.543097 5.155826 48 H 6.703284 8.112593 9.924792 8.087688 5.702717 41 42 43 44 45 41 H 0.000000 42 H 4.291289 0.000000 43 H 4.953930 2.522943 0.000000 44 H 4.477061 5.989578 4.533642 0.000000 45 H 4.567112 7.200578 6.087145 1.772236 0.000000 46 H 3.494835 6.393032 6.056473 4.767275 4.408127 47 H 4.896584 6.872469 5.984035 4.909721 4.823195 48 H 3.556774 5.130747 4.542091 4.415795 4.737550 46 47 48 46 H 0.000000 47 H 1.775401 0.000000 48 H 1.774650 1.771091 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2295883 0.0722156 0.0655257 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2349415002 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-53453.chk" B after Tr= 0.000011 0.000006 -0.000009 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40649283. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 733. Iteration 1 A*A^-1 deviation from orthogonality is 2.05D-15 for 3286 3024. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 84. Iteration 1 A^-1*A deviation from orthogonality is 1.55D-15 for 2039 59. Error on total polarization charges = 0.00935 SCF Done: E(RAPF) = -1794.20712089 A.U. after 4 cycles NFock= 4 Conv=0.24D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000015 0.000000212 0.000000052 2 9 0.000000131 0.000000878 0.000000432 3 9 -0.000000095 0.000000704 0.000000163 4 8 -0.000000061 0.000000166 -0.000000125 5 7 0.000000485 -0.000000139 0.000000509 6 7 0.000000242 -0.000000317 0.000000452 7 7 0.000000554 -0.000000173 0.000000619 8 7 0.000000010 -0.000000157 -0.000000145 9 7 -0.000000400 -0.000001668 -0.000000828 10 6 0.000000448 -0.000000450 0.000000474 11 6 0.000000430 0.000000110 0.000000617 12 6 0.000000375 0.000000264 0.000000350 13 6 0.000000085 0.000000164 0.000000290 14 6 -0.000000080 0.000000332 0.000000006 15 6 -0.000000308 0.000000621 -0.000000190 16 6 -0.000000264 0.000000259 -0.000000012 17 6 -0.000000063 -0.000000093 -0.000000213 18 6 -0.000000162 -0.000000207 -0.000000228 19 6 -0.000000430 -0.000001406 -0.000000790 20 6 -0.000000212 -0.000000531 -0.000000451 21 6 -0.000000197 -0.000000772 -0.000000402 22 6 -0.000000358 -0.000001003 -0.000000462 23 6 -0.000000248 -0.000001159 -0.000000597 24 6 -0.000000338 -0.000000899 -0.000000677 25 6 -0.000000366 -0.000000569 -0.000000503 26 6 0.000000144 0.000000492 0.000000297 27 6 0.000000108 0.000000448 0.000000068 28 6 0.000000025 0.000000816 -0.000000016 29 6 0.000000124 0.000000932 0.000000485 30 6 0.000000257 0.000000971 0.000000451 31 6 0.000000156 0.000000888 0.000000097 32 1 0.000000516 -0.000000657 0.000000512 33 1 0.000000537 0.000000283 0.000000733 34 1 -0.000000090 -0.000000069 -0.000000121 35 1 0.000000050 0.000000590 0.000000181 36 1 -0.000000144 -0.000000179 -0.000000218 37 1 -0.000000101 -0.000000741 -0.000000272 38 1 -0.000000232 -0.000001219 -0.000000495 39 1 -0.000000404 -0.000000960 -0.000000719 40 1 -0.000000294 -0.000000466 -0.000000459 41 1 -0.000000034 0.000000273 0.000000048 42 1 0.000000154 0.000001126 0.000000452 43 1 0.000000315 0.000001166 0.000000588 44 1 0.000000355 0.000000257 0.000000570 45 1 0.000000249 -0.000000028 0.000000287 46 1 -0.000000300 0.000000434 -0.000000330 47 1 -0.000000314 0.000000690 -0.000000304 48 1 -0.000000239 0.000000782 -0.000000179 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001668 RMS 0.000000499 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000393 RMS 0.000000058 Search for a local minimum. Step number 219 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 219 DE= 1.82D-12 DEPred=-8.63D-12 R=-2.11D-01 Trust test=-2.11D-01 RLast= 5.73D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 ITU= 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 -1 -1 0 0 -1 0 -1 ITU= -1 -1 0 -1 0 0 0 -1 -1 0 -1 -1 0 0 -1 0 0 -1 -1 -1 ITU= -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 0 ITU= -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 -1 -1 0 -1 0 0 -1 0 Eigenvalues --- 0.00222 0.00286 0.00302 0.00402 0.00504 Eigenvalues --- 0.00813 0.00948 0.01268 0.01473 0.01637 Eigenvalues --- 0.01795 0.01929 0.02049 0.02068 0.02079 Eigenvalues --- 0.02129 0.02143 0.02154 0.02175 0.02186 Eigenvalues --- 0.02195 0.02202 0.02213 0.02229 0.02234 Eigenvalues --- 0.02255 0.02268 0.02290 0.02305 0.02413 Eigenvalues --- 0.02476 0.02502 0.03123 0.04586 0.04694 Eigenvalues --- 0.04884 0.05088 0.05497 0.05563 0.05582 Eigenvalues --- 0.05801 0.06104 0.06284 0.06627 0.07318 Eigenvalues --- 0.07400 0.08459 0.08638 0.09900 0.12600 Eigenvalues --- 0.15078 0.15507 0.15784 0.15944 0.15959 Eigenvalues --- 0.15994 0.16001 0.16002 0.16011 0.16021 Eigenvalues --- 0.16026 0.16121 0.16191 0.16967 0.18637 Eigenvalues --- 0.19119 0.19349 0.20690 0.21998 0.22062 Eigenvalues --- 0.22355 0.22818 0.23015 0.23409 0.23760 Eigenvalues --- 0.23982 0.24477 0.24678 0.24852 0.24981 Eigenvalues --- 0.25087 0.25173 0.25808 0.26404 0.26583 Eigenvalues --- 0.27226 0.28521 0.29405 0.30088 0.31096 Eigenvalues --- 0.32188 0.33623 0.34445 0.34502 0.34532 Eigenvalues --- 0.34671 0.34741 0.34816 0.34997 0.35354 Eigenvalues --- 0.35415 0.35439 0.35466 0.35496 0.35577 Eigenvalues --- 0.35686 0.35982 0.36126 0.36543 0.37110 Eigenvalues --- 0.39627 0.40892 0.41299 0.42137 0.42340 Eigenvalues --- 0.42872 0.44216 0.45320 0.45568 0.46570 Eigenvalues --- 0.46785 0.46879 0.47225 0.47366 0.47549 Eigenvalues --- 0.47935 0.48504 0.49181 0.51298 0.51475 Eigenvalues --- 0.52637 0.53756 0.54057 0.56218 0.59269 Eigenvalues --- 0.65091 0.67583 1.26679 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 219 218 217 216 215 214 213 212 211 210 RFO step: Lambda=-4.12847195D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.21648126D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001927 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28399 -0.00000 0.00000 -0.00000 -0.00000 3.28399 R2 3.24078 -0.00000 0.00000 -0.00000 -0.00000 3.24078 R3 2.56039 0.00000 0.00000 0.00000 0.00000 2.56040 R4 2.54003 -0.00000 0.00000 -0.00000 -0.00000 2.54003 R5 2.65202 -0.00000 0.00000 -0.00000 -0.00000 2.65202 R6 1.84701 -0.00000 0.00000 -0.00000 -0.00000 1.84701 R7 2.55187 -0.00000 0.00000 -0.00000 -0.00000 2.55187 R8 2.54375 0.00000 0.00000 0.00000 0.00000 2.54375 R9 2.73198 -0.00000 0.00000 -0.00000 -0.00000 2.73198 R10 2.49770 0.00000 0.00000 0.00000 0.00000 2.49770 R11 2.56659 0.00000 0.00000 0.00000 0.00000 2.56659 R12 2.49785 -0.00000 0.00000 -0.00000 -0.00000 2.49785 R13 2.46561 0.00000 0.00000 0.00000 0.00000 2.46561 R14 2.60519 -0.00000 0.00000 0.00000 0.00000 2.60519 R15 2.19787 0.00000 0.00000 0.00000 0.00000 2.19787 R16 2.04441 0.00000 0.00000 0.00000 0.00000 2.04441 R17 2.04293 -0.00000 0.00000 -0.00000 -0.00000 2.04293 R18 2.93706 0.00000 0.00000 0.00000 0.00000 2.93706 R19 2.06209 -0.00000 0.00000 -0.00000 -0.00000 2.06209 R20 2.06233 -0.00000 0.00000 -0.00000 -0.00000 2.06233 R21 2.95973 0.00000 0.00000 0.00000 0.00000 2.95973 R22 2.88182 0.00000 0.00000 0.00000 0.00000 2.88182 R23 2.89967 0.00000 0.00000 0.00000 0.00000 2.89967 R24 2.84265 -0.00000 0.00000 0.00000 0.00000 2.84265 R25 2.06638 -0.00000 0.00000 -0.00000 -0.00000 2.06638 R26 2.06435 0.00000 0.00000 0.00000 0.00000 2.06435 R27 2.06555 -0.00000 0.00000 -0.00000 -0.00000 2.06555 R28 2.06492 0.00000 0.00000 0.00000 0.00000 2.06492 R29 2.59246 -0.00000 0.00000 0.00000 0.00000 2.59246 R30 2.04197 -0.00000 0.00000 -0.00000 -0.00000 2.04197 R31 2.77702 -0.00000 0.00000 -0.00000 -0.00000 2.77702 R32 2.70086 0.00000 0.00000 -0.00000 -0.00000 2.70086 R33 2.65142 0.00000 0.00000 0.00000 0.00000 2.65142 R34 2.65026 -0.00000 0.00000 -0.00000 -0.00000 2.65026 R35 2.61765 -0.00000 0.00000 -0.00000 -0.00000 2.61765 R36 2.05050 -0.00000 0.00000 -0.00000 -0.00000 2.05050 R37 2.65080 0.00000 0.00000 0.00000 0.00000 2.65080 R38 2.04971 0.00000 0.00000 0.00000 0.00000 2.04971 R39 2.64891 0.00000 0.00000 0.00000 0.00000 2.64891 R40 2.61958 0.00000 0.00000 0.00000 0.00000 2.61958 R41 2.04993 0.00000 0.00000 0.00000 0.00000 2.04993 R42 2.04882 -0.00000 0.00000 -0.00000 -0.00000 2.04882 R43 2.63789 0.00000 0.00000 0.00000 0.00000 2.63789 R44 2.63943 0.00000 0.00000 0.00000 0.00000 2.63943 R45 2.62049 0.00000 0.00000 0.00000 0.00000 2.62049 R46 2.04610 0.00000 0.00000 0.00000 0.00000 2.04610 R47 2.61997 -0.00000 0.00000 -0.00000 -0.00000 2.61997 R48 2.62934 -0.00000 0.00000 -0.00000 -0.00000 2.62934 R49 2.04877 -0.00000 0.00000 -0.00000 -0.00000 2.04877 R50 2.61846 -0.00000 0.00000 -0.00000 -0.00000 2.61846 R51 2.04931 -0.00000 0.00000 -0.00000 -0.00000 2.04931 A1 1.56409 -0.00000 0.00000 0.00000 0.00000 1.56409 A2 1.85758 -0.00000 0.00000 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0.00000 0.00000 0.00106 D121 3.13882 0.00000 0.00000 0.00000 0.00000 3.13882 D122 -0.00061 0.00000 0.00000 0.00000 0.00000 -0.00061 D123 -0.00349 0.00000 0.00000 0.00000 0.00000 -0.00349 D124 3.14026 0.00000 0.00000 0.00000 0.00000 3.14026 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000124 0.000006 NO RMS Displacement 0.000019 0.000004 NO Predicted change in Energy=-8.590972D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965006 7.977806 6.696179 2 9 0 -2.000555 10.814035 2.790445 3 9 0 2.384593 9.355874 -0.047430 4 8 0 1.084285 8.430107 4.473324 5 7 0 1.112234 11.209731 5.093614 6 7 0 2.117111 10.937276 5.953586 7 7 0 2.694599 12.634670 4.573018 8 7 0 -0.488045 7.380430 6.491699 9 7 0 3.764725 4.202469 11.976111 10 6 0 3.038856 11.816498 5.600997 11 6 0 1.474418 12.219246 4.280177 12 6 0 -0.110568 10.438700 5.111384 13 6 0 -0.053999 9.196426 4.179094 14 6 0 -1.351653 8.342117 4.377332 15 6 0 -1.365908 7.116378 3.454369 16 6 0 -1.473553 7.894171 5.808172 17 6 0 -2.183211 7.277920 8.052647 18 6 0 -0.863215 7.031636 7.771603 19 6 0 2.980869 4.684905 11.265097 20 6 0 0.124510 6.436284 8.682369 21 6 0 -0.109844 6.366560 10.063973 22 6 0 0.820460 5.791100 10.913779 23 6 0 2.016713 5.277022 10.391875 24 6 0 2.266429 5.348594 9.014410 25 6 0 1.326446 5.923439 8.173222 26 6 0 0.067773 9.647529 2.727445 27 6 0 1.184456 9.289982 1.969986 28 6 0 1.297013 9.716447 0.655300 29 6 0 0.330568 10.498859 0.042114 30 6 0 -0.788109 10.862855 0.785097 31 6 0 -0.898399 10.436320 2.098821 32 1 0 3.991817 11.872388 6.110067 33 1 0 0.826378 12.616673 3.511537 34 1 0 0.907645 7.989445 5.327673 35 1 0 -2.211413 8.975230 4.141368 36 1 0 -2.733404 7.070023 8.959113 37 1 0 -1.019837 6.780950 10.485378 38 1 0 0.631566 5.744511 11.980850 39 1 0 3.191768 4.951530 8.610887 40 1 0 1.515264 5.972362 7.106721 41 1 0 1.959306 8.679500 2.416378 42 1 0 0.452556 10.813419 -0.988216 43 1 0 -1.576566 11.472911 0.358251 44 1 0 -0.940311 11.089424 4.830622 45 1 0 -0.256495 10.114574 6.143208 46 1 0 -0.483925 6.497376 3.634077 47 1 0 -2.259252 6.513441 3.636410 48 1 0 -1.368447 7.423869 2.405821 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.922309 0.000000 3 F 8.717428 5.423033 0.000000 4 O 4.641381 4.246343 4.794273 0.000000 5 N 5.444028 3.892380 5.611240 2.848130 0.000000 6 N 5.927717 5.193826 6.211648 3.089304 1.350393 7 N 7.630552 5.341980 5.674077 4.503487 2.192111 8 N 2.556170 5.270353 7.410441 2.765481 4.379393 9 N 9.349873 12.701486 13.154007 9.019396 10.173799 10 C 7.209808 5.856603 6.195761 4.069353 2.082660 11 C 6.598133 4.033529 5.268349 3.814063 1.346097 12 C 4.088446 3.016569 5.831955 2.422651 1.445700 13 C 4.036671 2.886882 4.882177 1.403391 2.499969 14 C 2.848277 3.008266 5.879265 2.439416 3.847988 15 C 3.715980 3.810018 5.598588 2.961013 5.058047 16 C 1.737810 4.232023 7.163095 2.934550 4.264952 17 C 1.714949 6.342574 9.528587 4.981528 5.922412 18 C 2.543481 6.357045 8.779955 4.077637 5.341395 19 C 8.189727 11.584496 12.253439 7.984470 9.173459 20 C 3.983259 7.641687 9.478469 4.755267 6.053144 21 C 4.700010 8.732642 10.835067 6.077790 7.046576 22 C 6.074502 9.958743 11.631948 6.965158 7.957450 23 C 6.765347 10.226373 11.213896 6.770570 8.005416 24 C 6.297211 9.317508 9.909047 5.613792 7.145470 25 C 4.981831 7.997572 8.971087 4.475632 6.121663 26 C 5.266552 2.375434 3.626658 2.358708 3.021610 27 C 6.424698 3.624940 2.348326 2.648796 3.667112 28 C 7.594729 4.078909 1.344125 4.034505 4.686435 29 C 7.841753 3.617567 2.352329 4.948074 5.160813 30 C 6.928440 2.343892 3.609727 4.798660 4.721753 31 C 5.608106 1.354903 4.068389 3.687030 3.689119 32 H 7.994290 6.931704 6.843302 4.793951 3.124786 33 H 6.784955 3.429435 5.072188 4.303357 2.136391 34 H 4.107355 4.782621 5.739358 0.977393 3.235256 35 H 2.844261 2.291432 6.230103 3.356930 4.116600 36 H 2.449199 7.253079 10.608338 6.045402 6.846035 37 H 4.424270 8.742973 11.364876 6.579654 7.295953 38 H 6.771313 10.820891 12.680480 7.986259 8.805321 39 H 7.122522 9.757394 9.747627 5.801846 7.474005 40 H 4.925765 7.377874 7.961517 3.627814 5.625394 41 H 6.561853 4.514052 2.590116 2.249196 3.779840 42 H 8.875266 4.505112 2.596590 5.992300 6.130326 43 H 7.369726 2.555279 4.509679 5.768241 5.451841 44 H 4.154739 2.315660 6.152688 3.361341 2.072819 45 H 3.493936 3.843438 6.773107 2.724634 2.043143 46 H 4.209976 4.652465 5.472924 2.626608 5.185003 47 H 3.464771 4.390637 6.573842 3.943764 5.962005 48 H 4.611185 3.469975 4.882252 3.361990 5.264101 6 7 8 9 10 6 N 0.000000 7 N 2.262876 0.000000 8 N 4.441572 6.435651 0.000000 9 N 9.183849 11.271778 7.633103 0.000000 10 C 1.321727 1.358182 5.736818 9.957028 0.000000 11 C 2.203814 1.321808 5.670646 11.346437 2.086681 12 C 2.433194 3.602927 3.376504 10.051515 3.472307 13 C 3.300470 4.419445 2.972269 10.015775 4.295618 14 C 4.609962 5.902242 2.478146 10.052634 5.731077 15 C 5.742540 6.941947 3.172655 10.365054 6.789777 16 C 4.708981 6.432062 1.304747 8.894476 5.982424 17 C 6.024095 8.037140 2.306654 7.760793 7.340249 18 C 5.238469 7.367698 1.378609 6.862937 6.544661 19 C 8.249265 10.395414 6.487260 1.163064 9.107415 20 C 5.628112 7.868425 2.462858 5.393499 6.850909 21 C 6.538047 8.792308 3.732574 4.832375 7.715846 22 C 7.264155 9.515887 4.877801 3.510128 8.333807 23 C 7.193537 9.404978 5.090139 2.592299 8.170804 24 C 6.373721 8.543782 4.252006 3.511433 7.354034 25 C 5.539901 7.737825 2.871014 4.834140 6.654084 26 C 4.033759 4.385129 4.429253 11.351386 4.667874 27 C 4.410498 4.499250 5.185513 11.517948 4.796490 28 C 5.498620 5.081120 6.535057 12.831770 5.648375 29 C 6.191078 5.538901 7.210539 13.923299 6.322355 30 C 5.929513 5.442144 6.691983 13.795936 6.224788 31 C 4.919703 4.885083 5.366958 12.576426 5.447211 32 H 2.100819 2.150900 6.355509 9.658659 1.081856 33 H 3.232641 2.148794 6.166629 12.291531 3.146614 34 H 3.247197 5.033967 1.916718 8.167364 4.388975 35 H 5.086244 6.135697 3.322264 10.948821 6.145619 36 H 6.893210 8.925601 3.350541 7.716919 8.192982 37 H 6.903088 9.111480 4.073284 5.635858 8.104745 38 H 8.093180 10.325036 5.836140 3.492078 9.130530 39 H 6.636663 8.693803 4.891987 3.494869 7.497373 40 H 5.132476 7.224737 2.524709 5.648324 6.224344 41 H 4.199321 4.564551 4.928017 10.709427 4.598693 42 H 7.139656 6.266660 8.283675 14.924774 7.149324 43 H 6.725915 6.112021 7.453353 14.709296 6.993322 44 H 3.260679 3.958120 4.089054 10.982965 4.117751 45 H 2.519286 4.186327 2.765973 9.227457 3.748316 46 H 5.644309 6.975027 2.990953 9.638836 6.676212 47 H 6.640194 7.930153 3.470089 10.544170 7.749320 48 H 6.089317 6.953958 4.179880 11.327724 6.994902 11 12 13 14 15 11 C 0.000000 12 C 2.524565 0.000000 13 C 3.388763 1.554224 0.000000 14 C 4.798775 2.544560 1.566221 0.000000 15 C 5.898191 3.919107 2.563772 1.534438 0.000000 16 C 5.452666 2.969489 2.522874 1.504266 2.481318 17 C 7.212938 4.789301 4.818571 3.915603 4.673141 18 C 6.675768 4.387633 4.271682 3.671104 4.347228 19 C 10.383871 8.973924 8.931723 8.921168 9.263584 20 C 7.392171 5.369034 5.284859 4.934025 5.478673 21 C 8.379505 6.411744 6.530166 6.146771 6.769549 22 C 9.260313 7.492315 7.597164 7.345127 7.885389 23 C 9.265064 7.684519 7.632053 7.544231 7.934377 24 C 8.381295 6.840534 6.600795 6.599560 6.872626 25 C 7.403707 5.641582 5.345197 5.237461 5.562324 26 C 3.317129 2.518118 1.524994 2.537912 2.998430 27 C 3.741877 3.586785 2.534301 3.622929 3.665010 28 C 4.408538 4.728596 3.809564 4.770507 4.656854 29 C 4.714796 5.088784 4.354173 5.125965 5.095359 30 C 4.378859 4.399515 3.851639 4.424461 4.636265 31 C 3.683395 3.113876 2.564738 3.127737 3.616363 32 H 3.131471 4.458967 5.220925 6.634595 7.640521 33 H 1.081069 2.860235 3.594271 4.874961 5.921370 34 H 4.394280 2.661276 1.923745 2.476278 3.072548 35 H 4.912052 2.737924 2.169051 1.093480 2.154571 36 H 8.130972 5.747371 5.877872 4.951785 5.672249 37 H 8.619796 6.563970 6.821773 6.313126 7.047507 38 H 10.096185 8.353187 8.558803 8.276122 8.864130 39 H 8.632731 7.298012 6.942258 7.075432 7.214475 40 H 6.856717 5.154888 4.629058 4.613514 4.790574 41 H 4.029722 3.826515 2.725395 3.862851 3.818091 42 H 5.547658 6.136989 5.438046 6.176698 6.058999 43 H 5.024641 5.080455 4.701003 5.099556 5.348804 44 H 2.722205 1.091211 2.189402 2.814671 4.226144 45 H 3.300998 1.091336 2.177555 2.731171 4.177300 46 H 6.082133 4.225620 2.786888 2.169895 1.092406 47 H 6.849156 4.711693 3.515118 2.171810 1.093040 48 H 5.881388 4.241644 2.830941 2.174930 1.092708 16 17 18 19 20 16 C 0.000000 17 C 2.433321 0.000000 18 C 2.229695 1.371871 0.000000 19 C 7.740755 6.611450 5.699880 0.000000 20 C 3.597256 2.535839 1.469538 4.230437 0.000000 21 C 4.722832 3.029003 2.502969 3.717952 1.403073 22 C 5.979349 4.406670 3.774514 2.452440 2.424829 23 C 6.327856 5.207201 4.270654 1.429236 2.801202 24 C 5.545033 4.944349 3.764555 2.452855 2.425106 25 C 4.161399 3.763888 2.486768 3.718974 1.402459 26 C 3.865337 6.248180 5.757878 10.295885 6.765828 27 C 4.872881 7.237980 6.553766 10.527722 7.370425 28 C 6.127709 8.531068 7.906742 11.862528 8.750318 29 C 6.579261 8.992340 8.555218 12.914391 9.549920 30 C 5.874879 8.222856 7.968384 12.735881 9.099138 31 C 4.533498 6.861070 6.616159 11.495569 7.771083 32 H 6.766654 7.938118 7.054425 8.902598 7.150106 33 H 5.732908 7.627685 7.224647 11.299224 8.088716 34 H 2.431061 4.181524 3.166408 7.104312 3.778835 35 H 2.119283 4.263773 4.332874 9.803784 5.702935 36 H 3.492116 1.080562 2.215685 6.607516 2.940389 37 H 4.829220 2.742005 2.729825 4.583341 2.163138 38 H 6.866914 5.070018 4.648529 2.674751 3.408171 39 H 6.187048 5.883377 4.634019 2.675892 3.408471 40 H 3.783200 4.034597 2.687246 4.593216 2.152228 41 H 4.889327 7.133891 6.273796 9.762182 6.903704 42 H 7.643480 10.059037 9.631592 13.931788 10.620128 43 H 6.520708 8.784629 8.671308 13.631087 9.876852 44 H 3.383724 5.143326 5.012081 9.889185 6.133637 45 H 2.554147 3.924895 3.538967 8.136066 4.485791 46 H 2.767144 4.797977 4.189082 8.574515 5.085192 47 H 2.690779 4.482562 4.395141 9.433943 5.581217 48 H 3.436310 5.707171 5.403770 10.242326 6.526814 21 22 23 24 25 21 C 0.000000 22 C 1.385203 0.000000 23 C 2.411816 1.402741 0.000000 24 C 2.790074 2.427806 1.401745 0.000000 25 C 2.415414 2.790016 2.411793 1.386223 0.000000 26 C 8.038715 9.080454 9.035662 7.927223 6.716367 27 C 8.702542 9.610729 9.366148 8.144270 7.059314 28 C 10.085838 10.994173 10.725081 9.481173 8.420625 29 C 10.849309 11.857322 11.714445 10.524965 9.383025 30 C 10.333163 11.441171 11.461185 10.366238 9.135293 31 C 8.979332 10.111183 10.192693 9.150217 7.887609 32 H 7.922823 8.373482 8.107636 7.346568 6.837455 33 H 9.103561 10.068846 10.130470 9.229319 8.171949 34 H 5.108970 6.003741 5.850933 4.734176 3.541317 35 H 6.804337 8.074434 8.403727 7.546529 6.171363 36 H 2.932345 4.252800 5.275535 5.288167 4.291231 37 H 1.085076 2.133078 3.389864 3.874911 3.403885 38 H 2.147336 1.084662 2.159171 3.410175 3.874649 39 H 3.874843 3.410468 2.158384 1.084778 2.148391 40 H 3.397309 3.874184 3.395171 2.143039 1.084191 41 H 8.253289 9.046858 8.671142 7.397519 6.413862 42 H 11.926513 12.923487 12.751656 11.541533 10.421493 43 H 11.064680 12.224887 12.327786 11.278518 10.014884 44 H 7.098104 8.256957 8.570621 7.793869 6.557329 45 H 5.426003 6.527679 6.827925 6.109297 4.918564 46 H 6.442097 7.429286 7.308234 6.150783 4.920435 47 H 6.779019 7.935143 8.090051 7.124714 5.812744 48 H 7.832578 8.935469 8.935621 7.822567 6.540387 26 27 28 29 30 26 C 0.000000 27 C 1.395911 0.000000 28 C 2.410304 1.386701 0.000000 29 C 2.829280 2.430473 1.386428 0.000000 30 C 2.445868 2.787276 2.383030 1.391386 0.000000 31 C 1.396728 2.380961 2.724299 2.396730 1.385629 32 H 5.638284 5.629420 6.454807 7.218822 7.226490 33 H 3.163241 3.683948 4.097670 4.094858 3.621591 34 H 3.196218 3.611383 4.996520 5.879397 5.636228 35 H 2.765113 4.043006 5.001112 5.058358 4.105299 36 H 7.302316 8.314190 9.602142 10.032831 9.218692 37 H 8.341803 9.146915 10.517384 11.167282 10.526685 38 H 10.058673 10.634541 12.020282 12.854098 12.391845 39 H 8.150254 8.182484 9.464983 10.601094 10.584242 40 H 5.897469 6.123895 7.462348 8.473567 8.317775 41 H 2.147496 1.082750 2.148322 3.405875 3.869937 42 H 3.913246 3.406977 2.148860 1.084163 2.164793 43 H 3.413056 3.871190 3.380956 2.164689 1.084449 44 H 2.742015 3.991976 4.931937 4.989360 4.054723 45 H 3.462761 4.491334 5.717432 6.141308 5.436166 46 H 3.324127 3.653949 4.733632 5.438516 5.221745 47 H 4.007964 4.727079 5.638554 5.959000 5.404780 48 H 2.666615 3.192122 3.927457 4.234303 3.845798 31 32 33 34 35 31 C 0.000000 32 H 6.485877 0.000000 33 H 3.118423 4.162490 0.000000 34 H 4.435592 5.020110 4.971538 0.000000 35 H 2.833864 7.123858 4.783823 3.479599 0.000000 36 H 7.858932 8.741188 8.550640 5.223977 5.207010 37 H 9.149361 8.377514 9.278934 5.637159 6.817710 38 H 11.045739 9.127335 10.908428 7.027141 8.943017 39 H 9.445602 7.402192 9.505412 5.022514 8.084623 40 H 7.129639 6.475873 7.585959 2.757324 5.630155 41 H 3.369531 5.288570 4.240782 3.171404 4.523045 42 H 3.390734 8.002088 4.862021 6.933425 6.065335 43 H 2.136356 8.015601 4.126202 6.557514 4.577490 44 H 2.809100 5.155181 2.682100 3.643058 2.561365 45 H 4.107631 4.597734 3.789301 2.556657 3.021121 46 H 4.247832 7.419807 6.259209 2.651603 3.062893 47 H 4.427762 8.597276 6.840040 3.881777 2.513498 48 H 3.064319 7.889435 5.745004 3.746691 2.475770 36 37 38 39 40 36 H 0.000000 37 H 2.312868 0.000000 38 H 4.712844 2.457189 0.000000 39 H 6.302138 4.959649 4.305822 0.000000 40 H 4.763129 4.300683 4.958828 2.472909 0.000000 41 H 8.210927 8.808435 10.092382 7.334075 5.433699 42 H 11.095616 12.250391 13.925607 11.576174 9.491742 43 H 9.731317 11.175112 13.144399 11.548655 9.238901 44 H 6.034501 7.109538 9.064471 8.308924 6.115128 45 H 4.830496 5.527221 7.346030 6.681091 4.607104 46 H 5.808966 6.878076 8.454569 6.377225 4.041244 47 H 5.372687 6.965347 8.864410 7.543117 5.155851 48 H 6.703280 8.112590 9.924791 8.087699 5.702730 41 42 43 44 45 41 H 0.000000 42 H 4.291289 0.000000 43 H 4.953930 2.522942 0.000000 44 H 4.477062 5.989585 4.533651 0.000000 45 H 4.567108 7.200579 6.087150 1.772235 0.000000 46 H 3.494829 6.393028 6.056472 4.767275 4.408127 47 H 4.896583 6.872472 5.984040 4.909722 4.823198 48 H 3.556776 5.130748 4.542092 4.415797 4.737552 46 47 48 46 H 0.000000 47 H 1.775401 0.000000 48 H 1.774650 1.771091 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2295882 0.0722157 0.0655256 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2351424486 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-53453.chk" B after Tr= -0.000011 -0.000006 0.000009 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40649283. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2381. Iteration 1 A*A^-1 deviation from orthogonality is 1.84D-15 for 1614 1397. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2381. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2079 975. Error on total polarization charges = 0.00935 SCF Done: E(RAPF) = -1794.20712089 A.U. after 3 cycles NFock= 3 Conv=0.83D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000095 0.000000289 -0.000000056 2 9 0.000000333 0.000000757 0.000000543 3 9 0.000000017 0.000000691 0.000000058 4 8 -0.000000010 -0.000000026 0.000000064 5 7 0.000000302 0.000000044 0.000000461 6 7 0.000000419 -0.000000348 0.000000274 7 7 0.000000599 -0.000000132 0.000000698 8 7 -0.000000273 0.000000009 -0.000000190 9 7 -0.000000439 -0.000001666 -0.000000857 10 6 0.000000477 -0.000000416 0.000000599 11 6 0.000000506 -0.000000061 0.000000645 12 6 0.000000202 0.000000020 0.000000360 13 6 0.000000043 0.000000375 0.000000025 14 6 -0.000000034 0.000000515 0.000000007 15 6 -0.000000204 0.000000588 -0.000000221 16 6 0.000000119 0.000000112 -0.000000081 17 6 -0.000000135 -0.000000125 -0.000000098 18 6 -0.000000136 -0.000000262 -0.000000307 19 6 -0.000000551 -0.000001302 -0.000000901 20 6 -0.000000205 -0.000000564 -0.000000295 21 6 -0.000000170 -0.000000754 -0.000000343 22 6 -0.000000045 -0.000001125 -0.000000556 23 6 -0.000000330 -0.000001136 -0.000000582 24 6 -0.000000383 -0.000000935 -0.000000462 25 6 -0.000000238 -0.000000676 -0.000000481 26 6 -0.000000008 0.000000557 0.000000171 27 6 -0.000000009 0.000000539 0.000000114 28 6 0.000000036 0.000000678 0.000000307 29 6 0.000000144 0.000000991 0.000000282 30 6 0.000000210 0.000001002 0.000000422 31 6 0.000000220 0.000000699 0.000000536 32 1 0.000000484 -0.000000609 0.000000500 33 1 0.000000519 0.000000289 0.000000700 34 1 -0.000000080 -0.000000041 -0.000000111 35 1 0.000000007 0.000000615 0.000000109 36 1 -0.000000092 -0.000000198 -0.000000150 37 1 -0.000000128 -0.000000670 -0.000000281 38 1 -0.000000220 -0.000001188 -0.000000533 39 1 -0.000000465 -0.000000975 -0.000000715 40 1 -0.000000347 -0.000000466 -0.000000505 41 1 -0.000000075 0.000000345 -0.000000058 42 1 0.000000155 0.000001144 0.000000384 43 1 0.000000264 0.000001194 0.000000577 44 1 0.000000330 0.000000332 0.000000420 45 1 0.000000235 -0.000000053 0.000000297 46 1 -0.000000364 0.000000450 -0.000000350 47 1 -0.000000351 0.000000697 -0.000000282 48 1 -0.000000234 0.000000796 -0.000000137 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001666 RMS 0.000000499 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000337 RMS 0.000000056 Search for a local minimum. Step number 220 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 220 DE= 4.82D-11 DEPred=-8.59D-12 R=-5.61D+00 Trust test=-5.61D+00 RLast= 5.74D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 ITU= -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 -1 -1 0 0 -1 0 ITU= -1 -1 -1 0 -1 0 0 0 -1 -1 0 -1 -1 0 0 -1 0 0 -1 -1 ITU= -1 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 ITU= 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 -1 -1 0 -1 0 0 -1 Eigenvalues --- 0.00222 0.00286 0.00302 0.00402 0.00504 Eigenvalues --- 0.00813 0.00948 0.01268 0.01473 0.01637 Eigenvalues --- 0.01795 0.01929 0.02049 0.02068 0.02079 Eigenvalues --- 0.02129 0.02143 0.02154 0.02175 0.02186 Eigenvalues --- 0.02195 0.02202 0.02213 0.02229 0.02234 Eigenvalues --- 0.02255 0.02268 0.02290 0.02305 0.02413 Eigenvalues --- 0.02476 0.02502 0.03123 0.04586 0.04694 Eigenvalues --- 0.04884 0.05088 0.05497 0.05563 0.05582 Eigenvalues --- 0.05801 0.06104 0.06284 0.06627 0.07318 Eigenvalues --- 0.07400 0.08459 0.08638 0.09900 0.12600 Eigenvalues --- 0.15078 0.15507 0.15784 0.15944 0.15959 Eigenvalues --- 0.15994 0.16001 0.16002 0.16011 0.16021 Eigenvalues --- 0.16026 0.16121 0.16191 0.16967 0.18637 Eigenvalues --- 0.19119 0.19349 0.20690 0.21998 0.22062 Eigenvalues --- 0.22355 0.22818 0.23015 0.23409 0.23760 Eigenvalues --- 0.23982 0.24477 0.24678 0.24852 0.24981 Eigenvalues --- 0.25087 0.25173 0.25808 0.26404 0.26583 Eigenvalues --- 0.27226 0.28521 0.29405 0.30088 0.31096 Eigenvalues --- 0.32188 0.33623 0.34445 0.34502 0.34532 Eigenvalues --- 0.34671 0.34741 0.34816 0.34997 0.35354 Eigenvalues --- 0.35415 0.35439 0.35466 0.35496 0.35577 Eigenvalues --- 0.35686 0.35982 0.36126 0.36543 0.37110 Eigenvalues --- 0.39627 0.40892 0.41299 0.42137 0.42340 Eigenvalues --- 0.42872 0.44216 0.45320 0.45568 0.46570 Eigenvalues --- 0.46785 0.46879 0.47225 0.47366 0.47549 Eigenvalues --- 0.47935 0.48504 0.49181 0.51298 0.51475 Eigenvalues --- 0.52637 0.53756 0.54057 0.56218 0.59269 Eigenvalues --- 0.65091 0.67583 1.26679 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 220 219 218 217 216 215 214 213 212 211 RFO step: Lambda=-4.53257676D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.21648123D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002291 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28399 0.00000 0.00000 0.00000 0.00000 3.28399 R2 3.24078 0.00000 0.00000 0.00000 0.00000 3.24078 R3 2.56040 -0.00000 0.00000 -0.00000 -0.00000 2.56039 R4 2.54003 0.00000 0.00000 0.00000 0.00000 2.54003 R5 2.65202 0.00000 0.00000 0.00000 0.00000 2.65202 R6 1.84701 -0.00000 0.00000 0.00000 0.00000 1.84701 R7 2.55187 0.00000 0.00000 0.00000 0.00000 2.55187 R8 2.54375 -0.00000 0.00000 -0.00000 -0.00000 2.54375 R9 2.73198 0.00000 0.00000 0.00000 0.00000 2.73198 R10 2.49770 -0.00000 0.00000 -0.00000 -0.00000 2.49770 R11 2.56659 -0.00000 0.00000 0.00000 0.00000 2.56659 R12 2.49785 0.00000 0.00000 0.00000 0.00000 2.49785 R13 2.46561 -0.00000 0.00000 -0.00000 -0.00000 2.46561 R14 2.60519 0.00000 0.00000 -0.00000 -0.00000 2.60519 R15 2.19787 0.00000 0.00000 -0.00000 -0.00000 2.19787 R16 2.04441 -0.00000 0.00000 -0.00000 -0.00000 2.04441 R17 2.04293 0.00000 0.00000 0.00000 0.00000 2.04293 R18 2.93706 -0.00000 0.00000 -0.00000 -0.00000 2.93706 R19 2.06209 0.00000 0.00000 0.00000 0.00000 2.06209 R20 2.06233 0.00000 0.00000 -0.00000 -0.00000 2.06233 R21 2.95973 -0.00000 0.00000 -0.00000 -0.00000 2.95973 R22 2.88182 -0.00000 0.00000 -0.00000 -0.00000 2.88182 R23 2.89967 -0.00000 0.00000 -0.00000 -0.00000 2.89967 R24 2.84265 0.00000 0.00000 -0.00000 -0.00000 2.84265 R25 2.06638 0.00000 0.00000 0.00000 0.00000 2.06638 R26 2.06435 -0.00000 0.00000 -0.00000 -0.00000 2.06435 R27 2.06555 0.00000 0.00000 0.00000 0.00000 2.06555 R28 2.06492 -0.00000 0.00000 -0.00000 -0.00000 2.06492 R29 2.59246 0.00000 0.00000 -0.00000 -0.00000 2.59246 R30 2.04197 0.00000 0.00000 0.00000 0.00000 2.04197 R31 2.77702 0.00000 0.00000 0.00000 0.00000 2.77702 R32 2.70086 -0.00000 0.00000 -0.00000 -0.00000 2.70086 R33 2.65142 -0.00000 0.00000 -0.00000 -0.00000 2.65142 R34 2.65026 0.00000 0.00000 0.00000 0.00000 2.65026 R35 2.61765 0.00000 0.00000 0.00000 0.00000 2.61765 R36 2.05050 0.00000 0.00000 0.00000 0.00000 2.05050 R37 2.65080 -0.00000 0.00000 -0.00000 -0.00000 2.65080 R38 2.04971 -0.00000 0.00000 -0.00000 -0.00000 2.04971 R39 2.64891 -0.00000 0.00000 -0.00000 -0.00000 2.64891 R40 2.61958 -0.00000 0.00000 -0.00000 -0.00000 2.61958 R41 2.04993 -0.00000 0.00000 -0.00000 -0.00000 2.04993 R42 2.04882 0.00000 0.00000 0.00000 0.00000 2.04882 R43 2.63789 -0.00000 0.00000 -0.00000 -0.00000 2.63789 R44 2.63943 -0.00000 0.00000 -0.00000 -0.00000 2.63943 R45 2.62049 -0.00000 0.00000 -0.00000 -0.00000 2.62049 R46 2.04610 -0.00000 0.00000 -0.00000 -0.00000 2.04610 R47 2.61997 0.00000 0.00000 0.00000 0.00000 2.61997 R48 2.62934 0.00000 0.00000 -0.00000 -0.00000 2.62934 R49 2.04877 0.00000 0.00000 0.00000 0.00000 2.04877 R50 2.61846 0.00000 0.00000 0.00000 0.00000 2.61846 R51 2.04931 0.00000 0.00000 0.00000 0.00000 2.04931 A1 1.56409 0.00000 0.00000 -0.00000 -0.00000 1.56409 A2 1.85758 -0.00000 0.00000 0.00000 0.00000 1.85758 A3 1.91338 -0.00000 0.00000 -0.00000 -0.00000 1.91338 A4 2.11061 0.00000 0.00000 0.00000 0.00000 2.11061 A5 2.25878 0.00000 0.00000 0.00000 0.00000 2.25878 A6 1.78733 0.00000 0.00000 0.00000 0.00000 1.78734 A7 1.78476 -0.00000 0.00000 -0.00000 -0.00000 1.78476 A8 1.96107 0.00000 0.00000 0.00000 0.00000 1.96107 A9 2.01072 -0.00000 0.00000 -0.00000 -0.00000 2.01072 A10 2.12132 0.00000 0.00000 0.00000 0.00000 2.12132 A11 2.15113 -0.00000 0.00000 -0.00000 -0.00000 2.15113 A12 1.92858 0.00000 0.00000 0.00000 0.00000 1.92858 A13 2.14607 -0.00000 0.00000 -0.00000 -0.00000 2.14607 A14 2.20848 -0.00000 0.00000 -0.00000 -0.00000 2.20848 A15 1.96939 0.00000 0.00000 0.00000 0.00000 1.96939 A16 1.89858 -0.00000 0.00000 -0.00000 -0.00000 1.89858 A17 1.85784 -0.00000 0.00000 0.00000 0.00000 1.85784 A18 1.92835 -0.00000 0.00000 -0.00000 -0.00000 1.92835 A19 1.91199 -0.00000 0.00000 0.00000 0.00000 1.91199 A20 1.89515 0.00000 0.00000 0.00000 0.00000 1.89515 A21 1.91794 0.00000 0.00000 0.00000 0.00000 1.91794 A22 1.92584 0.00000 0.00000 -0.00000 -0.00000 1.92584 A23 1.87164 0.00000 0.00000 0.00000 0.00000 1.87165 A24 1.90699 -0.00000 0.00000 -0.00000 -0.00000 1.90699 A25 1.91502 -0.00000 0.00000 -0.00000 -0.00000 1.91502 A26 1.92623 -0.00000 0.00000 -0.00000 -0.00000 1.92623 A27 1.94689 0.00000 0.00000 0.00000 0.00000 1.94689 A28 1.92833 -0.00000 0.00000 -0.00000 -0.00000 1.92833 A29 1.88421 -0.00000 0.00000 0.00000 0.00000 1.88421 A30 1.91082 0.00000 0.00000 0.00000 0.00000 1.91082 A31 1.90224 -0.00000 0.00000 -0.00000 -0.00000 1.90224 A32 1.89015 0.00000 0.00000 0.00000 0.00000 1.89015 A33 1.92431 0.00000 0.00000 0.00000 0.00000 1.92431 A34 1.92629 -0.00000 0.00000 -0.00000 -0.00000 1.92629 A35 1.93096 -0.00000 0.00000 -0.00000 -0.00000 1.93095 A36 1.89643 0.00000 0.00000 0.00000 0.00000 1.89643 A37 1.89567 0.00000 0.00000 0.00000 0.00000 1.89567 A38 1.88930 0.00000 0.00000 0.00000 0.00000 1.88930 A39 1.98177 -0.00000 0.00000 -0.00000 -0.00000 1.98177 A40 2.14274 -0.00000 0.00000 -0.00000 -0.00000 2.14274 A41 2.15838 0.00000 0.00000 0.00000 0.00000 2.15838 A42 1.92822 -0.00000 0.00000 -0.00000 -0.00000 1.92822 A43 2.10590 0.00000 0.00000 0.00000 0.00000 2.10590 A44 2.24879 -0.00000 0.00000 -0.00000 -0.00000 2.24879 A45 1.98955 -0.00000 0.00000 0.00000 0.00000 1.98955 A46 2.08860 0.00000 0.00000 0.00000 0.00000 2.08860 A47 2.20493 -0.00000 0.00000 -0.00000 -0.00000 2.20493 A48 2.11548 0.00000 0.00000 0.00000 0.00000 2.11548 A49 2.09345 -0.00000 0.00000 -0.00000 -0.00000 2.09345 A50 2.07426 -0.00000 0.00000 0.00000 0.00000 2.07426 A51 2.10897 -0.00000 0.00000 -0.00000 -0.00000 2.10897 A52 2.09847 -0.00000 0.00000 -0.00000 -0.00000 2.09847 A53 2.07560 0.00000 0.00000 0.00000 0.00000 2.07560 A54 2.09063 0.00000 0.00000 -0.00000 -0.00000 2.09063 A55 2.09951 -0.00000 0.00000 0.00000 0.00000 2.09951 A56 2.09301 -0.00000 0.00000 0.00000 0.00000 2.09301 A57 2.09417 -0.00000 0.00000 -0.00000 -0.00000 2.09417 A58 2.09597 -0.00000 0.00000 -0.00000 -0.00000 2.09597 A59 2.09304 0.00000 0.00000 0.00000 0.00000 2.09304 A60 2.09057 0.00000 0.00000 -0.00000 -0.00000 2.09057 A61 2.09303 0.00000 0.00000 -0.00000 -0.00000 2.09303 A62 2.09958 -0.00000 0.00000 0.00000 0.00000 2.09958 A63 2.10886 -0.00000 0.00000 -0.00000 -0.00000 2.10886 A64 2.08274 -0.00000 0.00000 -0.00000 -0.00000 2.08274 A65 2.09156 0.00000 0.00000 0.00000 0.00000 2.09156 A66 2.09976 0.00000 0.00000 0.00000 0.00000 2.09976 A67 2.14152 -0.00000 0.00000 -0.00000 -0.00000 2.14152 A68 2.04182 0.00000 0.00000 0.00000 0.00000 2.04182 A69 2.09510 -0.00000 0.00000 -0.00000 -0.00000 2.09510 A70 2.08655 0.00000 0.00000 0.00000 0.00000 2.08655 A71 2.10154 -0.00000 0.00000 -0.00000 -0.00000 2.10154 A72 2.07013 0.00000 0.00000 0.00000 0.00000 2.07013 A73 2.07623 -0.00000 0.00000 -0.00000 -0.00000 2.07623 A74 2.13682 0.00000 0.00000 0.00000 0.00000 2.13682 A75 2.06226 -0.00000 0.00000 -0.00000 -0.00000 2.06226 A76 2.10090 0.00000 0.00000 0.00000 0.00000 2.10090 A77 2.12003 0.00000 0.00000 0.00000 0.00000 2.12003 A78 2.08259 -0.00000 0.00000 -0.00000 -0.00000 2.08259 A79 2.11945 0.00000 0.00000 0.00000 0.00000 2.11945 A80 2.08114 0.00000 0.00000 -0.00000 -0.00000 2.08114 A81 2.08334 -0.00000 0.00000 -0.00000 -0.00000 2.08334 A82 2.05206 0.00000 0.00000 0.00000 0.00000 2.05206 A83 2.14778 0.00000 0.00000 0.00000 0.00000 2.14778 A84 3.14103 -0.00000 0.00000 0.00000 0.00000 3.14103 A85 3.14245 0.00000 0.00000 0.00000 0.00000 3.14245 D1 0.00082 0.00000 0.00000 0.00000 0.00000 0.00082 D2 3.11686 0.00000 0.00000 0.00000 0.00000 3.11687 D3 0.00676 -0.00000 0.00000 -0.00000 -0.00000 0.00676 D4 -3.11186 -0.00000 0.00000 0.00000 0.00000 -3.11186 D5 1.27053 -0.00000 0.00000 0.00000 0.00000 1.27053 D6 -0.83348 0.00000 0.00000 0.00000 0.00000 -0.83348 D7 -2.93207 -0.00000 0.00000 0.00000 0.00000 -2.93207 D8 0.00186 0.00000 0.00000 0.00000 0.00000 0.00187 D9 3.11518 0.00000 0.00000 0.00000 0.00000 3.11518 D10 -0.00285 -0.00000 0.00000 -0.00000 -0.00000 -0.00285 D11 -3.13384 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-0.00000 -0.00000 3.14111 D30 0.92107 0.00000 0.00000 -0.00000 -0.00000 0.92107 D31 3.03642 0.00000 0.00000 -0.00000 -0.00000 3.03642 D32 -1.13276 -0.00000 0.00000 -0.00000 -0.00000 -1.13276 D33 3.05077 0.00000 0.00000 -0.00000 -0.00000 3.05077 D34 -1.11706 0.00000 0.00000 -0.00000 -0.00000 -1.11706 D35 0.99694 -0.00000 0.00000 -0.00001 -0.00001 0.99694 D36 -1.14529 0.00000 0.00000 -0.00000 -0.00000 -1.14530 D37 0.97006 0.00000 0.00000 -0.00000 -0.00000 0.97006 D38 3.08407 -0.00000 0.00000 -0.00000 -0.00000 3.08406 D39 -1.05488 -0.00000 0.00000 -0.00000 -0.00000 -1.05488 D40 1.07487 -0.00000 0.00000 -0.00000 -0.00000 1.07487 D41 3.13880 -0.00000 0.00000 0.00000 0.00000 3.13880 D42 3.11775 -0.00000 0.00000 -0.00000 -0.00000 3.11775 D43 -1.03568 -0.00000 0.00000 -0.00000 -0.00000 -1.03568 D44 1.02825 -0.00000 0.00000 -0.00000 -0.00000 1.02825 D45 1.01057 0.00000 0.00000 0.00000 0.00000 1.01057 D46 3.14033 0.00000 0.00000 0.00000 0.00000 3.14033 D47 -1.07893 0.00000 0.00000 0.00000 0.00000 -1.07893 D48 -0.01249 -0.00000 0.00000 -0.00000 -0.00000 -0.01249 D49 -3.14008 -0.00000 0.00000 -0.00000 -0.00000 -3.14008 D50 2.06998 0.00000 0.00000 0.00000 0.00000 2.06998 D51 -1.05761 0.00000 0.00000 0.00000 0.00000 -1.05761 D52 -2.11083 -0.00000 0.00000 -0.00000 -0.00000 -2.11083 D53 1.04477 -0.00000 0.00000 -0.00000 -0.00000 1.04477 D54 1.00718 0.00000 0.00000 0.00000 0.00000 1.00718 D55 3.10242 0.00000 0.00000 0.00000 0.00000 3.10242 D56 -1.09013 0.00000 0.00000 0.00000 0.00000 -1.09012 D57 -1.13264 0.00000 0.00000 0.00000 0.00000 -1.13264 D58 0.96261 0.00000 0.00000 0.00000 0.00000 0.96261 D59 3.05324 0.00000 0.00000 0.00000 0.00000 3.05324 D60 3.08599 -0.00000 0.00000 0.00000 0.00000 3.08600 D61 -1.10195 -0.00000 0.00000 0.00000 0.00000 -1.10194 D62 0.98869 -0.00000 0.00000 0.00000 0.00000 0.98869 D63 2.36178 -0.00000 0.00000 -0.00001 -0.00001 2.36177 D64 -0.80795 -0.00000 0.00000 -0.00001 -0.00001 -0.80796 D65 -1.77057 -0.00000 0.00000 -0.00001 -0.00001 -1.77058 D66 1.34288 -0.00000 0.00000 -0.00001 -0.00001 1.34287 D67 0.30148 -0.00000 0.00000 -0.00001 -0.00001 0.30147 D68 -2.86825 -0.00000 0.00000 -0.00001 -0.00001 -2.86826 D69 -0.01286 0.00000 0.00000 0.00000 0.00000 -0.01286 D70 -3.13910 0.00000 0.00000 0.00000 0.00000 -3.13910 D71 3.10336 0.00000 0.00000 -0.00000 -0.00000 3.10336 D72 -0.02288 -0.00000 0.00000 -0.00000 -0.00000 -0.02288 D73 2.86913 -0.00000 0.00000 -0.00003 -0.00003 2.86910 D74 -0.27391 -0.00000 0.00000 -0.00003 -0.00003 -0.27394 D75 -0.28861 -0.00000 0.00000 -0.00003 -0.00003 -0.28864 D76 2.85154 -0.00000 0.00000 -0.00003 -0.00003 2.85151 D77 3.12972 -0.00000 0.00000 -0.00000 -0.00000 3.12972 D78 -0.03088 -0.00000 0.00000 -0.00000 -0.00000 -0.03088 D79 -0.01044 0.00000 0.00000 -0.00000 -0.00000 -0.01044 D80 3.11215 -0.00000 0.00000 -0.00000 -0.00000 3.11214 D81 -3.13286 0.00000 0.00000 0.00000 0.00000 -3.13286 D82 0.00039 -0.00000 0.00000 0.00000 0.00000 0.00039 D83 0.00732 0.00000 0.00000 0.00000 0.00000 0.00732 D84 3.14057 -0.00000 0.00000 0.00000 0.00000 3.14057 D85 0.00632 -0.00000 0.00000 0.00000 0.00000 0.00632 D86 3.13841 -0.00000 0.00000 -0.00000 -0.00000 3.13841 D87 -3.11651 0.00000 0.00000 0.00000 0.00000 -3.11651 D88 0.01558 0.00000 0.00000 0.00000 0.00000 0.01558 D89 3.13927 0.00000 0.00000 0.00000 0.00000 3.13927 D90 0.00104 0.00000 0.00000 0.00000 0.00000 0.00104 D91 0.00714 0.00000 0.00000 0.00000 0.00000 0.00714 D92 -3.13109 0.00000 0.00000 0.00000 0.00000 -3.13109 D93 3.14085 0.00000 0.00000 -0.00000 -0.00000 3.14085 D94 0.00279 0.00000 0.00000 0.00000 0.00000 0.00279 D95 -0.00411 0.00000 0.00000 -0.00000 -0.00000 -0.00411 D96 3.14101 0.00000 0.00000 -0.00000 -0.00000 3.14101 D97 -0.00013 -0.00000 0.00000 -0.00000 -0.00000 -0.00013 D98 -3.13335 0.00000 0.00000 -0.00000 -0.00000 -3.13335 D99 3.13792 -0.00000 0.00000 -0.00000 -0.00000 3.13792 D100 0.00470 0.00000 0.00000 -0.00000 -0.00000 0.00470 D101 -3.12829 0.00000 0.00000 -0.00000 -0.00000 -3.12829 D102 0.01275 0.00000 0.00000 -0.00000 -0.00000 0.01275 D103 0.00008 -0.00000 0.00000 -0.00000 -0.00000 0.00008 D104 3.14111 -0.00000 0.00000 -0.00000 -0.00000 3.14111 D105 -0.01083 0.00000 0.00000 0.00000 0.00000 -0.01083 D106 3.12856 0.00000 0.00000 0.00000 0.00000 3.12856 D107 -3.13886 0.00000 0.00000 0.00000 0.00000 -3.13885 D108 0.00054 0.00000 0.00000 0.00000 0.00000 0.00054 D109 3.14109 -0.00000 0.00000 -0.00000 -0.00000 3.14109 D110 -0.00063 -0.00000 0.00000 0.00000 0.00000 -0.00063 D111 0.00006 -0.00000 0.00000 -0.00000 -0.00000 0.00006 D112 3.14153 0.00000 0.00000 -0.00000 -0.00000 3.14153 D113 -3.14116 0.00000 0.00000 0.00000 0.00000 -3.14116 D114 0.00016 0.00000 0.00000 0.00000 0.00000 0.00016 D115 0.00055 0.00000 0.00000 0.00000 0.00000 0.00055 D116 -3.14131 0.00000 0.00000 0.00000 0.00000 -3.14131 D117 0.00006 -0.00000 0.00000 -0.00000 -0.00000 0.00006 D118 -3.14080 -0.00000 0.00000 -0.00000 -0.00000 -3.14080 D119 -3.14126 0.00000 0.00000 -0.00000 -0.00000 -3.14126 D120 0.00106 0.00000 0.00000 -0.00000 -0.00000 0.00106 D121 3.13882 -0.00000 0.00000 -0.00000 -0.00000 3.13881 D122 -0.00061 -0.00000 0.00000 -0.00000 -0.00000 -0.00061 D123 -0.00349 -0.00000 0.00000 -0.00000 -0.00000 -0.00349 D124 3.14026 -0.00000 0.00000 -0.00000 -0.00000 3.14026 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000147 0.000006 NO RMS Displacement 0.000023 0.000004 NO Predicted change in Energy=-1.132240D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965000 7.977812 6.696178 2 9 0 -2.000557 10.814026 2.790444 3 9 0 2.384597 9.355886 -0.047431 4 8 0 1.084290 8.430112 4.473326 5 7 0 1.112226 11.209736 5.093617 6 7 0 2.117100 10.937285 5.953593 7 7 0 2.694586 12.634684 4.573032 8 7 0 -0.488041 7.380425 6.491696 9 7 0 3.764717 4.202450 11.976108 10 6 0 3.038841 11.816512 5.601011 11 6 0 1.474409 12.219254 4.280183 12 6 0 -0.110574 10.438701 5.111381 13 6 0 -0.053997 9.196426 4.179092 14 6 0 -1.351648 8.342112 4.377329 15 6 0 -1.365895 7.116373 3.454367 16 6 0 -1.473548 7.894168 5.808169 17 6 0 -2.183205 7.277928 8.052648 18 6 0 -0.863211 7.031638 7.771602 19 6 0 2.980863 4.684891 11.265095 20 6 0 0.124513 6.436283 8.682368 21 6 0 -0.109824 6.366597 10.063977 22 6 0 0.820477 5.791132 10.913782 23 6 0 2.016710 5.277012 10.391873 24 6 0 2.266410 5.348548 9.014404 25 6 0 1.326429 5.923398 8.173216 26 6 0 0.067776 9.647530 2.727444 27 6 0 1.184461 9.289988 1.969985 28 6 0 1.297016 9.716453 0.655299 29 6 0 0.330566 10.498860 0.042113 30 6 0 -0.788112 10.862851 0.785095 31 6 0 -0.898400 10.436315 2.098820 32 1 0 3.991799 11.872407 6.110088 33 1 0 0.826371 12.616679 3.511540 34 1 0 0.907649 7.989449 5.327674 35 1 0 -2.211409 8.975221 4.141362 36 1 0 -2.733397 7.070034 8.959115 37 1 0 -1.019801 6.781021 10.485384 38 1 0 0.631598 5.744573 11.980857 39 1 0 3.191733 4.951452 8.610877 40 1 0 1.515233 5.972294 7.106711 41 1 0 1.959314 8.679509 2.416377 42 1 0 0.452553 10.813420 -0.988217 43 1 0 -1.576572 11.472903 0.358250 44 1 0 -0.940317 11.089422 4.830613 45 1 0 -0.256506 10.114576 6.143205 46 1 0 -0.483913 6.497373 3.634079 47 1 0 -2.259240 6.513434 3.636406 48 1 0 -1.368432 7.423862 2.405818 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.922298 0.000000 3 F 8.717427 5.423033 0.000000 4 O 4.641379 4.246341 4.794277 0.000000 5 N 5.444015 3.892378 5.611244 2.848131 0.000000 6 N 5.927702 5.193823 6.211655 3.089304 1.350393 7 N 7.630539 5.341984 5.674089 4.503490 2.192111 8 N 2.556170 5.270349 7.410444 2.765482 4.379395 9 N 9.349872 12.701486 13.154015 9.019400 10.173812 10 C 7.209793 5.856603 6.195774 4.069355 2.082660 11 C 6.598122 4.033532 5.268354 3.814064 1.346097 12 C 4.088436 3.016563 5.831955 2.422652 1.445700 13 C 4.036667 2.886879 4.882178 1.403391 2.499969 14 C 2.848277 3.008262 5.879265 2.439416 3.847987 15 C 3.715986 3.810017 5.598589 2.961013 5.058048 16 C 1.737811 4.232017 7.163096 2.934549 4.264950 17 C 1.714949 6.342565 9.528589 4.981526 5.922402 18 C 2.543481 6.357039 8.779958 4.077636 5.341391 19 C 8.189726 11.584496 12.253446 7.984472 9.173470 20 C 3.983259 7.641683 9.478473 4.755267 6.053145 21 C 4.700012 8.732627 10.835061 6.077778 7.046551 22 C 6.074503 9.958730 11.631944 6.965149 7.957431 23 C 6.765346 10.226371 11.213903 6.770573 8.005425 24 C 6.297209 9.317517 9.909065 5.613808 7.145505 25 C 4.981829 7.997581 8.971104 4.475649 6.121698 26 C 5.266549 2.375434 3.626658 2.358709 3.021612 27 C 6.424697 3.624939 2.348326 2.648799 3.667114 28 C 7.594727 4.078909 1.344125 4.034507 4.686438 29 C 7.841749 3.617567 2.352329 4.948077 5.160817 30 C 6.928434 2.343893 3.609727 4.798661 4.721755 31 C 5.608099 1.354903 4.068389 3.687029 3.689120 32 H 7.994274 6.931705 6.843318 4.793953 3.124786 33 H 6.784946 3.429440 5.072191 4.303358 2.136391 34 H 4.107353 4.782618 5.739362 0.977393 3.235257 35 H 2.844260 2.291427 6.230101 3.356930 4.116600 36 H 2.449201 7.253071 10.608339 6.045400 6.846023 37 H 4.424272 8.742946 11.364860 6.579631 7.295903 38 H 6.771315 10.820873 12.680469 7.986244 8.805288 39 H 7.122519 9.757412 9.747655 5.801873 7.474061 40 H 4.925761 7.377893 7.961547 3.627851 5.625456 41 H 6.561855 4.514052 2.590116 2.249200 3.779843 42 H 8.875262 4.505112 2.596590 5.992303 6.130329 43 H 7.369717 2.555279 4.509679 5.768242 5.451843 44 H 4.154732 2.315651 6.152683 3.361341 2.072819 45 H 3.493921 3.843429 6.773109 2.724637 2.043143 46 H 4.209981 4.652464 5.472930 2.626609 5.185005 47 H 3.464781 4.390633 6.573843 3.943765 5.962004 48 H 4.611191 3.469975 4.882251 3.361989 5.264101 6 7 8 9 10 6 N 0.000000 7 N 2.262875 0.000000 8 N 4.441572 6.435653 0.000000 9 N 9.183863 11.271792 7.633103 0.000000 10 C 1.321727 1.358182 5.736818 9.957043 0.000000 11 C 2.203814 1.321808 5.670649 11.346450 2.086681 12 C 2.433195 3.602928 3.376507 10.051527 3.472307 13 C 3.300470 4.419448 2.972270 10.015779 4.295620 14 C 4.609961 5.902244 2.478146 10.052634 5.731077 15 C 5.742539 6.941951 3.172652 10.365047 6.789779 16 C 4.708976 6.432060 1.304747 8.894475 5.982420 17 C 6.024081 8.037128 2.306655 7.760791 7.340234 18 C 5.238462 7.367693 1.378609 6.862937 6.544654 19 C 8.249277 10.395426 6.487260 1.163064 9.107426 20 C 5.628111 7.868424 2.462858 5.393498 6.850907 21 C 6.538014 8.792276 3.732571 4.832375 7.715810 22 C 7.264131 9.515861 4.877799 3.510128 8.333779 23 C 7.193545 9.404986 5.090138 2.592299 8.170812 24 C 6.373761 8.543823 4.252009 3.511433 7.354078 25 C 5.539941 7.737864 2.871017 4.834139 6.654125 26 C 4.033762 4.385136 4.429253 11.351390 4.667880 27 C 4.410503 4.499259 5.185515 11.517954 4.796499 28 C 5.498626 5.081132 6.535058 12.831777 5.648387 29 C 6.191084 5.538914 7.210539 13.923305 6.322366 30 C 5.929516 5.442155 6.691982 13.795940 6.224796 31 C 4.919704 4.885090 5.366956 12.576429 5.447216 32 H 2.100819 2.150900 6.355509 9.658675 1.081856 33 H 3.232641 2.148794 6.166633 12.291543 3.146614 34 H 3.247196 5.033969 1.916718 8.167366 4.388976 35 H 5.086243 6.135699 3.322265 10.948821 6.145620 36 H 6.893193 8.925585 3.350540 7.716914 8.192964 37 H 6.903029 9.111419 4.073278 5.635858 8.104680 38 H 8.093138 10.324991 5.836137 3.492077 9.130482 39 H 6.636730 8.693872 4.891991 3.494868 7.497447 40 H 5.132549 7.224808 2.524715 5.648324 6.224419 41 H 4.199326 4.564559 4.928021 10.709435 4.598702 42 H 7.139663 6.266674 8.283675 14.924781 7.149336 43 H 6.725917 6.112031 7.453351 14.709300 6.993330 44 H 3.260679 3.958119 4.089060 10.982980 4.117751 45 H 2.519287 4.186327 2.765978 9.227472 3.748316 46 H 5.644309 6.975033 2.990949 9.638826 6.676216 47 H 6.640193 7.930156 3.470087 10.544162 7.749321 48 H 6.089316 6.953963 4.179877 11.327717 6.994904 11 12 13 14 15 11 C 0.000000 12 C 2.524565 0.000000 13 C 3.388765 1.554223 0.000000 14 C 4.798777 2.544559 1.566221 0.000000 15 C 5.898194 3.919106 2.563772 1.534438 0.000000 16 C 5.452665 2.969488 2.522874 1.504266 2.481318 17 C 7.212928 4.789294 4.818568 3.915603 4.673145 18 C 6.675765 4.387632 4.271682 3.671104 4.347227 19 C 10.383882 8.973935 8.931727 8.921168 9.263578 20 C 7.392171 5.369037 5.284860 4.934025 5.478671 21 C 8.379478 6.411727 6.530155 6.146768 6.769551 22 C 9.260292 7.492303 7.597156 7.345124 7.885389 23 C 9.265072 7.684527 7.632056 7.544231 7.934372 24 C 8.381331 6.840562 6.600810 6.599563 6.872616 25 C 7.403742 5.641611 5.345214 5.237464 5.562314 26 C 3.317134 2.518117 1.524993 2.537912 2.998430 27 C 3.741882 3.586785 2.534302 3.622929 3.665011 28 C 4.408544 4.728595 3.809564 4.770507 4.656855 29 C 4.714803 5.088782 4.354173 5.125963 5.095359 30 C 4.378866 4.399512 3.851637 4.424459 4.636264 31 C 3.683400 3.113872 2.564737 3.127734 3.616362 32 H 3.131471 4.458968 5.220927 6.634595 7.640524 33 H 1.081070 2.860235 3.594273 4.874964 5.921374 34 H 4.394281 2.661277 1.923746 2.476277 3.072547 35 H 4.912054 2.737923 2.169051 1.093480 2.154570 36 H 8.130960 5.747363 5.877870 4.951786 5.672254 37 H 8.619743 6.563934 6.821750 6.313119 7.047513 38 H 10.096148 8.353165 8.558789 8.276118 8.864133 39 H 8.632790 7.298055 6.942282 7.075437 7.214461 40 H 6.856780 5.154937 4.629089 4.613520 4.790556 41 H 4.029726 3.826517 2.725396 3.862853 3.818093 42 H 5.547666 6.136988 5.438046 6.176697 6.058999 43 H 5.024648 5.080451 4.701002 5.099552 5.348802 44 H 2.722203 1.091212 2.189401 2.814671 4.226144 45 H 3.300997 1.091336 2.177555 2.731169 4.177298 46 H 6.082137 4.225621 2.786890 2.169896 1.092406 47 H 6.849158 4.711692 3.515118 2.171809 1.093040 48 H 5.881391 4.241642 2.830940 2.174930 1.092708 16 17 18 19 20 16 C 0.000000 17 C 2.433321 0.000000 18 C 2.229695 1.371871 0.000000 19 C 7.740754 6.611449 5.699879 0.000000 20 C 3.597256 2.535838 1.469538 4.230436 0.000000 21 C 4.722829 3.029006 2.502969 3.717951 1.403073 22 C 5.979348 4.406672 3.774514 2.452439 2.424829 23 C 6.327855 5.207199 4.270653 1.429236 2.801201 24 C 5.545034 4.944345 3.764555 2.452854 2.425105 25 C 4.161400 3.763884 2.486768 3.718974 1.402459 26 C 3.865335 6.248178 5.757877 10.295889 6.765829 27 C 4.872882 7.237980 6.553767 10.527727 7.370428 28 C 6.127708 8.531068 7.906743 11.862534 8.750321 29 C 6.579259 8.992337 8.555217 12.914396 9.549921 30 C 5.874876 8.222851 7.968382 12.735884 9.099137 31 C 4.533495 6.861065 6.616156 11.495571 7.771082 32 H 6.766650 7.938102 7.054417 8.902610 7.150102 33 H 5.732908 7.627678 7.224645 11.299234 8.088718 34 H 2.431060 4.181522 3.166407 7.104314 3.778835 35 H 2.119283 4.263773 4.332874 9.803785 5.702936 36 H 3.492117 1.080562 2.215685 6.607512 2.940387 37 H 4.829216 2.742012 2.729825 4.583341 2.163138 38 H 6.866912 5.070022 4.648529 2.674750 3.408171 39 H 6.187051 5.883372 4.634018 2.675891 3.408471 40 H 3.783202 4.034591 2.687245 4.593216 2.152228 41 H 4.889330 7.133894 6.273799 9.762189 6.903709 42 H 7.643478 10.059034 9.631591 13.931793 10.620130 43 H 6.520704 8.784622 8.671304 13.631089 9.876850 44 H 3.383726 5.143323 5.012083 9.889198 6.133644 45 H 2.554144 3.924884 3.538966 8.136080 4.485796 46 H 2.767143 4.797980 4.189081 8.574506 5.085188 47 H 2.690780 4.482569 4.395143 9.433936 5.581216 48 H 3.436310 5.707174 5.403769 10.242319 6.526812 21 22 23 24 25 21 C 0.000000 22 C 1.385203 0.000000 23 C 2.411816 1.402740 0.000000 24 C 2.790074 2.427806 1.401745 0.000000 25 C 2.415414 2.790016 2.411793 1.386223 0.000000 26 C 8.038705 9.080445 9.035665 7.927237 6.716382 27 C 8.702534 9.610722 9.366153 8.144286 7.059331 28 C 10.085829 10.994167 10.725086 9.481189 8.420641 29 C 10.849299 11.857315 11.714449 10.524980 9.383039 30 C 10.333151 11.441162 11.461187 10.366251 9.135305 31 C 8.979320 10.111173 10.192694 9.150229 7.887621 32 H 7.922783 8.373450 8.107644 7.346615 6.837499 33 H 9.103538 10.068828 10.130478 9.229352 8.171981 34 H 5.108959 6.003732 5.850935 4.734191 3.541334 35 H 6.804334 8.074431 8.403728 7.546533 6.171367 36 H 2.932350 4.252803 5.275532 5.288160 4.291224 37 H 1.085076 2.133079 3.389864 3.874912 3.403885 38 H 2.147336 1.084662 2.159170 3.410175 3.874649 39 H 3.874844 3.410468 2.158383 1.084778 2.148391 40 H 3.397309 3.874184 3.395172 2.143040 1.084191 41 H 8.253283 9.046854 8.671149 7.397538 6.413882 42 H 11.926504 12.923480 12.751661 11.541548 10.421508 43 H 11.064667 12.224877 12.327787 11.278530 10.014895 44 H 7.098091 8.256950 8.570632 7.793898 6.557358 45 H 5.425985 6.527669 6.827936 6.109330 4.918598 46 H 6.442098 7.429286 7.308226 6.150769 4.920421 47 H 6.779028 7.935149 8.090045 7.124698 5.812728 48 H 7.832579 8.935468 8.935615 7.822557 6.540378 26 27 28 29 30 26 C 0.000000 27 C 1.395911 0.000000 28 C 2.410304 1.386701 0.000000 29 C 2.829280 2.430473 1.386428 0.000000 30 C 2.445868 2.787276 2.383030 1.391386 0.000000 31 C 1.396727 2.380960 2.724299 2.396730 1.385629 32 H 5.638290 5.629431 6.454821 7.218835 7.226500 33 H 3.163245 3.683951 4.097673 4.094863 3.621598 34 H 3.196219 3.611385 4.996523 5.879398 5.636228 35 H 2.765112 4.043005 5.001110 5.058355 4.105295 36 H 7.302313 8.314190 9.602142 10.032829 9.218688 37 H 8.341782 9.146896 10.517365 11.167262 10.526662 38 H 10.058659 10.634528 12.020270 12.854084 12.391829 39 H 8.150278 8.182511 9.465009 10.601119 10.584265 40 H 5.897496 6.123925 7.462376 8.473593 8.317798 41 H 2.147497 1.082750 2.148322 3.405875 3.869937 42 H 3.913246 3.406977 2.148860 1.084163 2.164793 43 H 3.413056 3.871190 3.380956 2.164690 1.084449 44 H 2.742011 3.991971 4.931931 4.989352 4.054715 45 H 3.462760 4.491335 5.717433 6.141307 5.436162 46 H 3.324129 3.653954 4.733637 5.438520 5.221748 47 H 4.007963 4.727080 5.638553 5.958998 5.404777 48 H 2.666614 3.192121 3.927455 4.234301 3.845797 31 32 33 34 35 31 C 0.000000 32 H 6.485883 0.000000 33 H 3.118429 4.162490 0.000000 34 H 4.435591 5.020111 4.971540 0.000000 35 H 2.833861 7.123859 4.783827 3.479599 0.000000 36 H 7.858926 8.741167 8.550631 5.223974 5.207011 37 H 9.149337 8.377444 9.278887 5.637139 6.817702 38 H 11.045723 9.127280 10.908396 7.027127 8.943013 39 H 9.445623 7.402275 9.505465 5.022538 8.084629 40 H 7.129662 6.475953 7.586015 2.757361 5.630163 41 H 3.369531 5.288581 4.240784 3.171408 4.523046 42 H 3.390734 8.002103 4.862026 6.933427 6.065332 43 H 2.136356 8.015610 4.126209 6.557514 4.577485 44 H 2.809092 5.155181 2.682098 3.643060 2.561365 45 H 4.107626 4.597734 3.789300 2.556661 3.021118 46 H 4.247833 7.419812 6.259215 2.651603 3.062893 47 H 4.427759 8.597278 6.840043 3.881777 2.513497 48 H 3.064319 7.889438 5.745009 3.746688 2.475770 36 37 38 39 40 36 H 0.000000 37 H 2.312885 0.000000 38 H 4.712851 2.457190 0.000000 39 H 6.302128 4.959649 4.305822 0.000000 40 H 4.763118 4.300682 4.958828 2.472911 0.000000 41 H 8.210930 8.808419 10.092371 7.334105 5.433733 42 H 11.095614 12.250371 13.925594 11.576199 9.491767 43 H 9.731310 11.175088 13.144382 11.548676 9.238922 44 H 6.034497 7.109506 9.064454 8.308966 6.115174 45 H 4.830485 5.527181 7.346009 6.681138 4.607158 46 H 5.808970 6.878082 8.454571 6.377206 4.041220 47 H 5.372697 6.965366 8.864421 7.543093 5.155821 48 H 6.703285 8.112593 9.924792 8.087686 5.702715 41 42 43 44 45 41 H 0.000000 42 H 4.291289 0.000000 43 H 4.953930 2.522943 0.000000 44 H 4.477060 5.989578 4.533642 0.000000 45 H 4.567112 7.200578 6.087145 1.772236 0.000000 46 H 3.494835 6.393032 6.056473 4.767275 4.408127 47 H 4.896585 6.872469 5.984035 4.909721 4.823195 48 H 3.556775 5.130747 4.542091 4.415794 4.737550 46 47 48 46 H 0.000000 47 H 1.775401 0.000000 48 H 1.774650 1.771091 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2295883 0.0722156 0.0655257 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2349734397 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-53453.chk" B after Tr= 0.000014 0.000007 -0.000011 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40649283. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 1876. Iteration 1 A*A^-1 deviation from orthogonality is 3.73D-15 for 1350 735. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1876. Iteration 1 A^-1*A deviation from orthogonality is 2.71D-15 for 1350 735. Error on total polarization charges = 0.00935 SCF Done: E(RAPF) = -1794.20712089 A.U. after 4 cycles NFock= 4 Conv=0.22D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000020 0.000000205 0.000000052 2 9 0.000000175 0.000000862 0.000000405 3 9 -0.000000075 0.000000699 0.000000143 4 8 -0.000000083 0.000000181 -0.000000126 5 7 0.000000461 -0.000000144 0.000000501 6 7 0.000000263 -0.000000321 0.000000495 7 7 0.000000525 -0.000000205 0.000000627 8 7 0.000000028 -0.000000168 -0.000000131 9 7 -0.000000405 -0.000001665 -0.000000832 10 6 0.000000455 -0.000000431 0.000000444 11 6 0.000000459 0.000000155 0.000000599 12 6 0.000000364 0.000000261 0.000000332 13 6 0.000000105 0.000000153 0.000000258 14 6 -0.000000070 0.000000328 0.000000002 15 6 -0.000000318 0.000000625 -0.000000196 16 6 -0.000000338 0.000000298 -0.000000068 17 6 -0.000000060 -0.000000090 -0.000000224 18 6 -0.000000157 -0.000000228 -0.000000162 19 6 -0.000000343 -0.000001457 -0.000000712 20 6 -0.000000230 -0.000000518 -0.000000471 21 6 -0.000000201 -0.000000772 -0.000000394 22 6 -0.000000422 -0.000000973 -0.000000452 23 6 -0.000000264 -0.000001148 -0.000000617 24 6 -0.000000336 -0.000000890 -0.000000737 25 6 -0.000000361 -0.000000569 -0.000000502 26 6 0.000000178 0.000000497 0.000000239 27 6 0.000000067 0.000000457 0.000000105 28 6 0.000000046 0.000000784 0.000000033 29 6 0.000000142 0.000000939 0.000000442 30 6 0.000000208 0.000000987 0.000000489 31 6 0.000000130 0.000000872 0.000000168 32 1 0.000000501 -0.000000662 0.000000506 33 1 0.000000549 0.000000274 0.000000751 34 1 -0.000000084 -0.000000075 -0.000000118 35 1 0.000000063 0.000000590 0.000000188 36 1 -0.000000149 -0.000000180 -0.000000215 37 1 -0.000000103 -0.000000745 -0.000000271 38 1 -0.000000235 -0.000001222 -0.000000489 39 1 -0.000000396 -0.000000960 -0.000000720 40 1 -0.000000288 -0.000000465 -0.000000468 41 1 -0.000000050 0.000000284 0.000000040 42 1 0.000000158 0.000001133 0.000000428 43 1 0.000000306 0.000001175 0.000000579 44 1 0.000000362 0.000000250 0.000000579 45 1 0.000000250 -0.000000021 0.000000304 46 1 -0.000000296 0.000000434 -0.000000329 47 1 -0.000000311 0.000000689 -0.000000305 48 1 -0.000000239 0.000000778 -0.000000170 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001665 RMS 0.000000499 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000352 RMS 0.000000057 Search for a local minimum. Step number 221 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 221 DE= 1.82D-12 DEPred=-1.13D-11 R=-1.61D-01 Trust test=-1.61D-01 RLast= 6.81D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 -1 0 0 -1 0 -1 ITU= 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 -1 -1 0 0 -1 ITU= 0 -1 -1 -1 0 -1 0 0 0 -1 -1 0 -1 -1 0 0 -1 0 0 -1 ITU= -1 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 ITU= 0 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 -1 -1 0 -1 0 0 Eigenvalues --- 0.00222 0.00286 0.00302 0.00402 0.00504 Eigenvalues --- 0.00813 0.00948 0.01268 0.01473 0.01637 Eigenvalues --- 0.01795 0.01929 0.02049 0.02068 0.02079 Eigenvalues --- 0.02129 0.02143 0.02154 0.02175 0.02186 Eigenvalues --- 0.02195 0.02202 0.02213 0.02229 0.02234 Eigenvalues --- 0.02255 0.02268 0.02290 0.02305 0.02413 Eigenvalues --- 0.02476 0.02502 0.03123 0.04586 0.04694 Eigenvalues --- 0.04884 0.05088 0.05497 0.05563 0.05582 Eigenvalues --- 0.05801 0.06104 0.06284 0.06627 0.07318 Eigenvalues --- 0.07400 0.08459 0.08638 0.09900 0.12600 Eigenvalues --- 0.15078 0.15507 0.15784 0.15944 0.15959 Eigenvalues --- 0.15994 0.16001 0.16002 0.16011 0.16021 Eigenvalues --- 0.16026 0.16121 0.16191 0.16967 0.18637 Eigenvalues --- 0.19119 0.19349 0.20690 0.21998 0.22062 Eigenvalues --- 0.22355 0.22818 0.23015 0.23409 0.23760 Eigenvalues --- 0.23982 0.24477 0.24678 0.24852 0.24981 Eigenvalues --- 0.25087 0.25173 0.25808 0.26404 0.26583 Eigenvalues --- 0.27226 0.28521 0.29405 0.30088 0.31096 Eigenvalues --- 0.32188 0.33623 0.34445 0.34502 0.34532 Eigenvalues --- 0.34671 0.34741 0.34816 0.34997 0.35354 Eigenvalues --- 0.35415 0.35439 0.35466 0.35496 0.35577 Eigenvalues --- 0.35686 0.35982 0.36126 0.36543 0.37110 Eigenvalues --- 0.39627 0.40892 0.41299 0.42137 0.42340 Eigenvalues --- 0.42872 0.44216 0.45320 0.45568 0.46570 Eigenvalues --- 0.46785 0.46879 0.47225 0.47366 0.47549 Eigenvalues --- 0.47935 0.48504 0.49181 0.51298 0.51475 Eigenvalues --- 0.52637 0.53756 0.54057 0.56218 0.59269 Eigenvalues --- 0.65091 0.67583 1.26679 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 221 220 219 218 217 216 215 214 213 212 RFO step: Lambda=-4.47299772D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.21648127D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002235 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28399 -0.00000 0.00000 -0.00000 -0.00000 3.28399 R2 3.24078 -0.00000 0.00000 -0.00000 -0.00000 3.24078 R3 2.56039 0.00000 0.00000 0.00000 0.00000 2.56040 R4 2.54003 -0.00000 0.00000 -0.00000 -0.00000 2.54003 R5 2.65202 -0.00000 0.00000 -0.00000 -0.00000 2.65202 R6 1.84701 0.00000 0.00000 -0.00000 -0.00000 1.84701 R7 2.55187 -0.00000 0.00000 -0.00000 -0.00000 2.55187 R8 2.54375 0.00000 0.00000 0.00000 0.00000 2.54375 R9 2.73198 -0.00000 0.00000 -0.00000 -0.00000 2.73198 R10 2.49770 0.00000 0.00000 0.00000 0.00000 2.49770 R11 2.56659 0.00000 0.00000 -0.00000 -0.00000 2.56659 R12 2.49785 -0.00000 0.00000 -0.00000 -0.00000 2.49785 R13 2.46561 0.00000 0.00000 0.00000 0.00000 2.46561 R14 2.60519 -0.00000 0.00000 0.00000 0.00000 2.60519 R15 2.19787 0.00000 0.00000 0.00000 0.00000 2.19787 R16 2.04441 0.00000 0.00000 0.00000 0.00000 2.04441 R17 2.04293 -0.00000 0.00000 -0.00000 -0.00000 2.04293 R18 2.93706 0.00000 0.00000 0.00000 0.00000 2.93706 R19 2.06209 -0.00000 0.00000 -0.00000 -0.00000 2.06209 R20 2.06233 -0.00000 0.00000 0.00000 0.00000 2.06233 R21 2.95973 0.00000 0.00000 0.00000 0.00000 2.95973 R22 2.88182 0.00000 0.00000 0.00000 0.00000 2.88182 R23 2.89967 0.00000 0.00000 0.00000 0.00000 2.89967 R24 2.84265 -0.00000 0.00000 0.00000 0.00000 2.84265 R25 2.06638 -0.00000 0.00000 -0.00000 -0.00000 2.06638 R26 2.06435 0.00000 0.00000 0.00000 0.00000 2.06435 R27 2.06555 -0.00000 0.00000 -0.00000 -0.00000 2.06555 R28 2.06492 0.00000 0.00000 0.00000 0.00000 2.06492 R29 2.59246 -0.00000 0.00000 0.00000 0.00000 2.59246 R30 2.04197 -0.00000 0.00000 -0.00000 -0.00000 2.04197 R31 2.77702 -0.00000 0.00000 -0.00000 -0.00000 2.77702 R32 2.70086 0.00000 0.00000 0.00000 0.00000 2.70086 R33 2.65142 0.00000 0.00000 0.00000 0.00000 2.65142 R34 2.65026 -0.00000 0.00000 -0.00000 -0.00000 2.65026 R35 2.61765 -0.00000 0.00000 -0.00000 -0.00000 2.61765 R36 2.05050 -0.00000 0.00000 -0.00000 -0.00000 2.05050 R37 2.65080 0.00000 0.00000 0.00000 0.00000 2.65080 R38 2.04971 0.00000 0.00000 0.00000 0.00000 2.04971 R39 2.64891 0.00000 0.00000 0.00000 0.00000 2.64891 R40 2.61958 0.00000 0.00000 0.00000 0.00000 2.61958 R41 2.04993 0.00000 0.00000 0.00000 0.00000 2.04993 R42 2.04882 -0.00000 0.00000 -0.00000 -0.00000 2.04882 R43 2.63789 0.00000 0.00000 0.00000 0.00000 2.63789 R44 2.63943 0.00000 0.00000 0.00000 0.00000 2.63943 R45 2.62049 0.00000 0.00000 0.00000 0.00000 2.62049 R46 2.04610 0.00000 0.00000 0.00000 0.00000 2.04610 R47 2.61997 -0.00000 0.00000 -0.00000 -0.00000 2.61997 R48 2.62934 -0.00000 0.00000 0.00000 0.00000 2.62934 R49 2.04877 -0.00000 0.00000 -0.00000 -0.00000 2.04877 R50 2.61846 -0.00000 0.00000 -0.00000 -0.00000 2.61846 R51 2.04931 -0.00000 0.00000 -0.00000 -0.00000 2.04931 A1 1.56409 -0.00000 0.00000 0.00000 0.00000 1.56409 A2 1.85758 0.00000 0.00000 -0.00000 -0.00000 1.85758 A3 1.91338 0.00000 0.00000 0.00000 0.00000 1.91338 A4 2.11061 -0.00000 0.00000 -0.00000 -0.00000 2.11061 A5 2.25878 -0.00000 0.00000 -0.00000 -0.00000 2.25878 A6 1.78734 -0.00000 0.00000 -0.00000 -0.00000 1.78733 A7 1.78476 -0.00000 0.00000 0.00000 0.00000 1.78476 A8 1.96107 -0.00000 0.00000 -0.00000 -0.00000 1.96107 A9 2.01072 0.00000 0.00000 0.00000 0.00000 2.01072 A10 2.12132 -0.00000 0.00000 -0.00000 -0.00000 2.12132 A11 2.15113 0.00000 0.00000 0.00000 0.00000 2.15113 A12 1.92858 -0.00000 0.00000 -0.00000 -0.00000 1.92858 A13 2.14607 0.00000 0.00000 0.00000 0.00000 2.14607 A14 2.20848 0.00000 0.00000 0.00000 0.00000 2.20848 A15 1.96939 -0.00000 0.00000 -0.00000 -0.00000 1.96939 A16 1.89858 0.00000 0.00000 0.00000 0.00000 1.89858 A17 1.85784 0.00000 0.00000 -0.00000 -0.00000 1.85784 A18 1.92835 0.00000 0.00000 0.00000 0.00000 1.92835 A19 1.91199 0.00000 0.00000 -0.00000 -0.00000 1.91199 A20 1.89515 -0.00000 0.00000 -0.00000 -0.00000 1.89515 A21 1.91794 -0.00000 0.00000 -0.00000 -0.00000 1.91794 A22 1.92584 -0.00000 0.00000 0.00000 0.00000 1.92584 A23 1.87165 -0.00000 0.00000 -0.00000 -0.00000 1.87164 A24 1.90699 0.00000 0.00000 0.00000 0.00000 1.90699 A25 1.91502 0.00000 0.00000 0.00000 0.00000 1.91502 A26 1.92623 0.00000 0.00000 0.00000 0.00000 1.92623 A27 1.94689 -0.00000 0.00000 -0.00000 -0.00000 1.94689 A28 1.92833 0.00000 0.00000 0.00000 0.00000 1.92833 A29 1.88421 0.00000 0.00000 -0.00000 -0.00000 1.88421 A30 1.91082 -0.00000 0.00000 -0.00000 -0.00000 1.91082 A31 1.90224 0.00000 0.00000 0.00000 0.00000 1.90224 A32 1.89015 -0.00000 0.00000 -0.00000 -0.00000 1.89015 A33 1.92431 -0.00000 0.00000 -0.00000 -0.00000 1.92431 A34 1.92629 0.00000 0.00000 0.00000 0.00000 1.92629 A35 1.93095 0.00000 0.00000 0.00000 0.00000 1.93096 A36 1.89643 -0.00000 0.00000 -0.00000 -0.00000 1.89643 A37 1.89567 0.00000 0.00000 -0.00000 -0.00000 1.89567 A38 1.88930 -0.00000 0.00000 -0.00000 -0.00000 1.88930 A39 1.98177 0.00000 0.00000 -0.00000 -0.00000 1.98177 A40 2.14274 0.00000 0.00000 0.00000 0.00000 2.14274 A41 2.15838 -0.00000 0.00000 -0.00000 -0.00000 2.15838 A42 1.92822 0.00000 0.00000 0.00000 0.00000 1.92822 A43 2.10590 -0.00000 0.00000 -0.00000 -0.00000 2.10590 A44 2.24879 0.00000 0.00000 0.00000 0.00000 2.24879 A45 1.98955 0.00000 0.00000 -0.00000 -0.00000 1.98955 A46 2.08860 -0.00000 0.00000 -0.00000 -0.00000 2.08860 A47 2.20493 0.00000 0.00000 0.00000 0.00000 2.20493 A48 2.11548 -0.00000 0.00000 -0.00000 -0.00000 2.11548 A49 2.09345 0.00000 0.00000 0.00000 0.00000 2.09345 A50 2.07426 0.00000 0.00000 -0.00000 -0.00000 2.07426 A51 2.10897 0.00000 0.00000 0.00000 0.00000 2.10897 A52 2.09847 0.00000 0.00000 0.00000 0.00000 2.09847 A53 2.07560 -0.00000 0.00000 -0.00000 -0.00000 2.07560 A54 2.09063 -0.00000 0.00000 0.00000 0.00000 2.09063 A55 2.09951 0.00000 0.00000 -0.00000 -0.00000 2.09951 A56 2.09301 0.00000 0.00000 0.00000 0.00000 2.09301 A57 2.09417 0.00000 0.00000 0.00000 0.00000 2.09417 A58 2.09597 0.00000 0.00000 0.00000 0.00000 2.09597 A59 2.09304 -0.00000 0.00000 -0.00000 -0.00000 2.09304 A60 2.09057 -0.00000 0.00000 0.00000 0.00000 2.09057 A61 2.09303 0.00000 0.00000 0.00000 0.00000 2.09303 A62 2.09958 0.00000 0.00000 -0.00000 -0.00000 2.09958 A63 2.10886 0.00000 0.00000 0.00000 0.00000 2.10886 A64 2.08274 0.00000 0.00000 0.00000 0.00000 2.08274 A65 2.09156 -0.00000 0.00000 -0.00000 -0.00000 2.09156 A66 2.09976 -0.00000 0.00000 -0.00000 -0.00000 2.09976 A67 2.14152 0.00000 0.00000 0.00000 0.00000 2.14152 A68 2.04182 -0.00000 0.00000 -0.00000 -0.00000 2.04182 A69 2.09510 0.00000 0.00000 0.00000 0.00000 2.09510 A70 2.08655 -0.00000 0.00000 -0.00000 -0.00000 2.08655 A71 2.10154 0.00000 0.00000 0.00000 0.00000 2.10154 A72 2.07013 -0.00000 0.00000 -0.00000 -0.00000 2.07013 A73 2.07623 0.00000 0.00000 0.00000 0.00000 2.07623 A74 2.13682 -0.00000 0.00000 -0.00000 -0.00000 2.13682 A75 2.06226 0.00000 0.00000 0.00000 0.00000 2.06226 A76 2.10090 -0.00000 0.00000 -0.00000 -0.00000 2.10090 A77 2.12003 -0.00000 0.00000 -0.00000 -0.00000 2.12003 A78 2.08259 0.00000 0.00000 0.00000 0.00000 2.08259 A79 2.11945 -0.00000 0.00000 -0.00000 -0.00000 2.11945 A80 2.08114 -0.00000 0.00000 0.00000 0.00000 2.08114 A81 2.08334 0.00000 0.00000 0.00000 0.00000 2.08334 A82 2.05206 -0.00000 0.00000 -0.00000 -0.00000 2.05206 A83 2.14778 -0.00000 0.00000 -0.00000 -0.00000 2.14778 A84 3.14103 0.00000 0.00000 -0.00000 -0.00000 3.14103 A85 3.14245 -0.00000 0.00000 -0.00000 -0.00000 3.14245 D1 0.00082 -0.00000 0.00000 -0.00000 -0.00000 0.00082 D2 3.11687 -0.00000 0.00000 -0.00000 -0.00000 3.11686 D3 0.00676 0.00000 0.00000 0.00000 0.00000 0.00676 D4 -3.11186 0.00000 0.00000 -0.00000 -0.00000 -3.11186 D5 1.27053 0.00000 0.00000 -0.00000 -0.00000 1.27053 D6 -0.83348 -0.00000 0.00000 -0.00000 -0.00000 -0.83348 D7 -2.93207 0.00000 0.00000 -0.00000 -0.00000 -2.93207 D8 0.00187 -0.00000 0.00000 -0.00000 -0.00000 0.00186 D9 3.11518 -0.00000 0.00000 -0.00000 -0.00000 3.11518 D10 -0.00285 0.00000 0.00000 0.00000 0.00000 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0.00106 D121 3.13881 0.00000 0.00000 0.00000 0.00000 3.13882 D122 -0.00061 0.00000 0.00000 0.00000 0.00000 -0.00061 D123 -0.00349 0.00000 0.00000 0.00000 0.00000 -0.00349 D124 3.14026 0.00000 0.00000 0.00000 0.00000 3.14026 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000144 0.000006 NO RMS Displacement 0.000022 0.000004 NO Predicted change in Energy=-1.095389D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965006 7.977807 6.696180 2 9 0 -2.000555 10.814035 2.790445 3 9 0 2.384593 9.355874 -0.047430 4 8 0 1.084285 8.430108 4.473324 5 7 0 1.112234 11.209731 5.093614 6 7 0 2.117111 10.937277 5.953586 7 7 0 2.694599 12.634670 4.573018 8 7 0 -0.488045 7.380429 6.491699 9 7 0 3.764725 4.202468 11.976111 10 6 0 3.038855 11.816498 5.600997 11 6 0 1.474417 12.219246 4.280177 12 6 0 -0.110568 10.438700 5.111384 13 6 0 -0.053999 9.196426 4.179094 14 6 0 -1.351653 8.342117 4.377332 15 6 0 -1.365907 7.116378 3.454369 16 6 0 -1.473552 7.894171 5.808172 17 6 0 -2.183211 7.277921 8.052648 18 6 0 -0.863215 7.031636 7.771603 19 6 0 2.980869 4.684905 11.265097 20 6 0 0.124510 6.436284 8.682369 21 6 0 -0.109843 6.366561 10.063973 22 6 0 0.820460 5.791101 10.913779 23 6 0 2.016713 5.277021 10.391875 24 6 0 2.266429 5.348593 9.014410 25 6 0 1.326446 5.923438 8.173222 26 6 0 0.067773 9.647529 2.727445 27 6 0 1.184456 9.289982 1.969986 28 6 0 1.297013 9.716447 0.655300 29 6 0 0.330568 10.498859 0.042114 30 6 0 -0.788109 10.862855 0.785097 31 6 0 -0.898399 10.436319 2.098821 32 1 0 3.991816 11.872388 6.110068 33 1 0 0.826377 12.616673 3.511537 34 1 0 0.907645 7.989445 5.327673 35 1 0 -2.211412 8.975230 4.141368 36 1 0 -2.733404 7.070024 8.959114 37 1 0 -1.019836 6.780952 10.485378 38 1 0 0.631567 5.744513 11.980850 39 1 0 3.191767 4.951528 8.610886 40 1 0 1.515263 5.972360 7.106721 41 1 0 1.959306 8.679500 2.416378 42 1 0 0.452556 10.813419 -0.988216 43 1 0 -1.576566 11.472911 0.358251 44 1 0 -0.940311 11.089424 4.830622 45 1 0 -0.256495 10.114574 6.143208 46 1 0 -0.483925 6.497376 3.634078 47 1 0 -2.259252 6.513441 3.636410 48 1 0 -1.368447 7.423869 2.405820 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.922308 0.000000 3 F 8.717428 5.423033 0.000000 4 O 4.641381 4.246343 4.794273 0.000000 5 N 5.444027 3.892380 5.611240 2.848131 0.000000 6 N 5.927716 5.193826 6.211648 3.089304 1.350393 7 N 7.630551 5.341980 5.674076 4.503487 2.192111 8 N 2.556170 5.270353 7.410441 2.765481 4.379393 9 N 9.349873 12.701486 13.154007 9.019396 10.173800 10 C 7.209807 5.856603 6.195761 4.069353 2.082660 11 C 6.598132 4.033529 5.268348 3.814063 1.346097 12 C 4.088445 3.016569 5.831955 2.422651 1.445700 13 C 4.036671 2.886882 4.882178 1.403391 2.499969 14 C 2.848277 3.008266 5.879265 2.439416 3.847988 15 C 3.715980 3.810018 5.598588 2.961013 5.058047 16 C 1.737810 4.232023 7.163095 2.934550 4.264952 17 C 1.714949 6.342574 9.528587 4.981528 5.922412 18 C 2.543481 6.357045 8.779955 4.077637 5.341395 19 C 8.189727 11.584496 12.253439 7.984469 9.173459 20 C 3.983259 7.641687 9.478469 4.755267 6.053144 21 C 4.700010 8.732642 10.835067 6.077790 7.046576 22 C 6.074502 9.958742 11.631948 6.965158 7.957449 23 C 6.765347 10.226373 11.213896 6.770570 8.005416 24 C 6.297211 9.317508 9.909047 5.613792 7.145471 25 C 4.981831 7.997573 8.971087 4.475632 6.121664 26 C 5.266552 2.375434 3.626658 2.358708 3.021610 27 C 6.424698 3.624940 2.348326 2.648796 3.667112 28 C 7.594729 4.078909 1.344125 4.034505 4.686435 29 C 7.841753 3.617567 2.352329 4.948074 5.160813 30 C 6.928440 2.343892 3.609727 4.798660 4.721753 31 C 5.608106 1.354903 4.068389 3.687030 3.689119 32 H 7.994289 6.931704 6.843302 4.793951 3.124786 33 H 6.784955 3.429435 5.072188 4.303356 2.136391 34 H 4.107355 4.782621 5.739358 0.977393 3.235256 35 H 2.844261 2.291432 6.230103 3.356929 4.116600 36 H 2.449199 7.253079 10.608338 6.045402 6.846034 37 H 4.424270 8.742972 11.364876 6.579653 7.295952 38 H 6.771313 10.820891 12.680479 7.986258 8.805320 39 H 7.122522 9.757395 9.747628 5.801847 7.474006 40 H 4.925765 7.377874 7.961518 3.627815 5.625396 41 H 6.561853 4.514052 2.590116 2.249196 3.779840 42 H 8.875266 4.505112 2.596590 5.992300 6.130326 43 H 7.369726 2.555279 4.509679 5.768241 5.451841 44 H 4.154739 2.315660 6.152688 3.361341 2.072819 45 H 3.493935 3.843438 6.773107 2.724634 2.043143 46 H 4.209977 4.652465 5.472925 2.626608 5.185003 47 H 3.464772 4.390637 6.573842 3.943764 5.962005 48 H 4.611185 3.469975 4.882253 3.361990 5.264101 6 7 8 9 10 6 N 0.000000 7 N 2.262876 0.000000 8 N 4.441573 6.435651 0.000000 9 N 9.183849 11.271778 7.633103 0.000000 10 C 1.321727 1.358182 5.736818 9.957028 0.000000 11 C 2.203814 1.321808 5.670647 11.346437 2.086681 12 C 2.433194 3.602927 3.376504 10.051515 3.472307 13 C 3.300470 4.419445 2.972269 10.015775 4.295618 14 C 4.609962 5.902242 2.478146 10.052634 5.731077 15 C 5.742540 6.941947 3.172655 10.365054 6.789777 16 C 4.708981 6.432062 1.304747 8.894475 5.982423 17 C 6.024094 8.037139 2.306654 7.760793 7.340248 18 C 5.238469 7.367698 1.378609 6.862937 6.544661 19 C 8.249265 10.395414 6.487260 1.163064 9.107415 20 C 5.628112 7.868425 2.462858 5.393499 6.850909 21 C 6.538046 8.792308 3.732574 4.832375 7.715845 22 C 7.264155 9.515886 4.877801 3.510128 8.333807 23 C 7.193537 9.404979 5.090139 2.592299 8.170804 24 C 6.373722 8.543783 4.252006 3.511433 7.354035 25 C 5.539902 7.737826 2.871014 4.834140 6.654085 26 C 4.033759 4.385129 4.429253 11.351386 4.667874 27 C 4.410498 4.499249 5.185513 11.517948 4.796490 28 C 5.498620 5.081120 6.535057 12.831770 5.648375 29 C 6.191078 5.538901 7.210539 13.923299 6.322355 30 C 5.929513 5.442144 6.691983 13.795936 6.224788 31 C 4.919703 4.885083 5.366958 12.576426 5.447211 32 H 2.100819 2.150900 6.355509 9.658659 1.081856 33 H 3.232641 2.148794 6.166629 12.291531 3.146614 34 H 3.247197 5.033967 1.916718 8.167364 4.388975 35 H 5.086244 6.135697 3.322264 10.948821 6.145619 36 H 6.893209 8.925600 3.350541 7.716919 8.192981 37 H 6.903087 9.111479 4.073284 5.635858 8.104744 38 H 8.093179 10.325035 5.836140 3.492078 9.130529 39 H 6.636665 8.693805 4.891987 3.494869 7.497375 40 H 5.132478 7.224739 2.524709 5.648324 6.224346 41 H 4.199321 4.564550 4.928017 10.709427 4.598693 42 H 7.139656 6.266660 8.283675 14.924774 7.149324 43 H 6.725915 6.112020 7.453353 14.709296 6.993322 44 H 3.260679 3.958120 4.089054 10.982965 4.117751 45 H 2.519286 4.186327 2.765973 9.227457 3.748315 46 H 5.644309 6.975027 2.990953 9.638836 6.676212 47 H 6.640194 7.930153 3.470089 10.544169 7.749320 48 H 6.089318 6.953958 4.179880 11.327724 6.994902 11 12 13 14 15 11 C 0.000000 12 C 2.524565 0.000000 13 C 3.388763 1.554224 0.000000 14 C 4.798775 2.544560 1.566221 0.000000 15 C 5.898191 3.919107 2.563772 1.534438 0.000000 16 C 5.452666 2.969489 2.522874 1.504267 2.481318 17 C 7.212938 4.789301 4.818571 3.915603 4.673141 18 C 6.675768 4.387633 4.271682 3.671104 4.347228 19 C 10.383872 8.973924 8.931723 8.921168 9.263584 20 C 7.392171 5.369034 5.284859 4.934025 5.478673 21 C 8.379505 6.411743 6.530165 6.146771 6.769549 22 C 9.260312 7.492314 7.597164 7.345127 7.885389 23 C 9.265064 7.684519 7.632053 7.544231 7.934377 24 C 8.381296 6.840535 6.600795 6.599560 6.872626 25 C 7.403708 5.641582 5.345198 5.237461 5.562323 26 C 3.317129 2.518118 1.524994 2.537912 2.998430 27 C 3.741877 3.586785 2.534301 3.622929 3.665011 28 C 4.408537 4.728596 3.809564 4.770507 4.656855 29 C 4.714795 5.088784 4.354173 5.125965 5.095359 30 C 4.378859 4.399515 3.851639 4.424461 4.636265 31 C 3.683395 3.113876 2.564738 3.127737 3.616363 32 H 3.131471 4.458967 5.220925 6.634595 7.640521 33 H 1.081069 2.860235 3.594271 4.874961 5.921370 34 H 4.394280 2.661276 1.923745 2.476278 3.072548 35 H 4.912051 2.737923 2.169051 1.093480 2.154571 36 H 8.130971 5.747370 5.877872 4.951785 5.672249 37 H 8.619795 6.563970 6.821772 6.313126 7.047507 38 H 10.096184 8.353186 8.558803 8.276122 8.864130 39 H 8.632732 7.298013 6.942258 7.075432 7.214475 40 H 6.856719 5.154889 4.629058 4.613514 4.790573 41 H 4.029722 3.826515 2.725395 3.862851 3.818091 42 H 5.547658 6.136989 5.438046 6.176699 6.059000 43 H 5.024641 5.080455 4.701003 5.099556 5.348804 44 H 2.722205 1.091211 2.189402 2.814671 4.226144 45 H 3.300998 1.091336 2.177555 2.731171 4.177299 46 H 6.082133 4.225620 2.786888 2.169895 1.092406 47 H 6.849155 4.711693 3.515118 2.171810 1.093040 48 H 5.881388 4.241644 2.830941 2.174930 1.092708 16 17 18 19 20 16 C 0.000000 17 C 2.433321 0.000000 18 C 2.229695 1.371871 0.000000 19 C 7.740755 6.611450 5.699879 0.000000 20 C 3.597256 2.535839 1.469537 4.230437 0.000000 21 C 4.722832 3.029003 2.502969 3.717952 1.403073 22 C 5.979349 4.406670 3.774514 2.452439 2.424829 23 C 6.327856 5.207201 4.270654 1.429236 2.801202 24 C 5.545033 4.944349 3.764555 2.452855 2.425106 25 C 4.161399 3.763888 2.486768 3.718974 1.402459 26 C 3.865337 6.248180 5.757878 10.295885 6.765828 27 C 4.872881 7.237980 6.553766 10.527722 7.370425 28 C 6.127709 8.531068 7.906742 11.862528 8.750318 29 C 6.579261 8.992340 8.555218 12.914391 9.549920 30 C 5.874879 8.222856 7.968384 12.735881 9.099138 31 C 4.533498 6.861070 6.616159 11.495569 7.771083 32 H 6.766654 7.938117 7.054425 8.902598 7.150106 33 H 5.732907 7.627685 7.224647 11.299224 8.088716 34 H 2.431061 4.181524 3.166408 7.104312 3.778835 35 H 2.119283 4.263773 4.332874 9.803784 5.702935 36 H 3.492116 1.080562 2.215685 6.607516 2.940389 37 H 4.829220 2.742005 2.729825 4.583341 2.163138 38 H 6.866914 5.070018 4.648529 2.674751 3.408171 39 H 6.187048 5.883377 4.634019 2.675892 3.408471 40 H 3.783200 4.034597 2.687246 4.593216 2.152228 41 H 4.889327 7.133891 6.273796 9.762182 6.903704 42 H 7.643480 10.059037 9.631592 13.931788 10.620128 43 H 6.520708 8.784629 8.671308 13.631087 9.876852 44 H 3.383724 5.143326 5.012081 9.889185 6.133637 45 H 2.554147 3.924894 3.538967 8.136066 4.485791 46 H 2.767144 4.797977 4.189082 8.574515 5.085191 47 H 2.690779 4.482562 4.395141 9.433942 5.581216 48 H 3.436310 5.707171 5.403770 10.242326 6.526814 21 22 23 24 25 21 C 0.000000 22 C 1.385203 0.000000 23 C 2.411816 1.402741 0.000000 24 C 2.790073 2.427806 1.401745 0.000000 25 C 2.415414 2.790016 2.411793 1.386223 0.000000 26 C 8.038715 9.080453 9.035662 7.927223 6.716368 27 C 8.702542 9.610728 9.366148 8.144270 7.059314 28 C 10.085837 10.994173 10.725081 9.481173 8.420626 29 C 10.849309 11.857321 11.714445 10.524965 9.383025 30 C 10.333163 11.441171 11.461185 10.366238 9.135293 31 C 8.979332 10.111183 10.192693 9.150217 7.887609 32 H 7.922822 8.373482 8.107637 7.346569 6.837457 33 H 9.103561 10.068845 10.130470 9.229320 8.171950 34 H 5.108970 6.003740 5.850933 4.734177 3.541317 35 H 6.804337 8.074434 8.403727 7.546529 6.171363 36 H 2.932345 4.252800 5.275535 5.288167 4.291231 37 H 1.085076 2.133078 3.389864 3.874911 3.403885 38 H 2.147335 1.084662 2.159171 3.410175 3.874649 39 H 3.874843 3.410468 2.158384 1.084778 2.148391 40 H 3.397309 3.874184 3.395171 2.143039 1.084191 41 H 8.253288 9.046858 8.671142 7.397519 6.413863 42 H 11.926513 12.923486 12.751657 11.541533 10.421494 43 H 11.064679 12.224887 12.327786 11.278518 10.014884 44 H 7.098103 8.256957 8.570621 7.793870 6.557329 45 H 5.426003 6.527679 6.827925 6.109298 4.918565 46 H 6.442097 7.429286 7.308234 6.150783 4.920435 47 H 6.779019 7.935143 8.090050 7.124713 5.812744 48 H 7.832578 8.935469 8.935621 7.822567 6.540386 26 27 28 29 30 26 C 0.000000 27 C 1.395911 0.000000 28 C 2.410304 1.386701 0.000000 29 C 2.829280 2.430473 1.386428 0.000000 30 C 2.445868 2.787276 2.383030 1.391386 0.000000 31 C 1.396728 2.380961 2.724299 2.396730 1.385629 32 H 5.638284 5.629420 6.454807 7.218821 7.226490 33 H 3.163241 3.683948 4.097669 4.094858 3.621591 34 H 3.196218 3.611383 4.996520 5.879397 5.636228 35 H 2.765113 4.043006 5.001112 5.058358 4.105299 36 H 7.302316 8.314190 9.602142 10.032831 9.218692 37 H 8.341803 9.146914 10.517384 11.167282 10.526684 38 H 10.058673 10.634540 12.020282 12.854097 12.391844 39 H 8.150255 8.182484 9.464983 10.601094 10.584243 40 H 5.897469 6.123895 7.462349 8.473568 8.317776 41 H 2.147496 1.082750 2.148322 3.405875 3.869937 42 H 3.913246 3.406977 2.148860 1.084163 2.164793 43 H 3.413056 3.871190 3.380956 2.164689 1.084449 44 H 2.742015 3.991976 4.931937 4.989360 4.054723 45 H 3.462761 4.491334 5.717432 6.141308 5.436166 46 H 3.324126 3.653949 4.733632 5.438516 5.221745 47 H 4.007964 4.727079 5.638554 5.959001 5.404781 48 H 2.666615 3.192122 3.927457 4.234303 3.845798 31 32 33 34 35 31 C 0.000000 32 H 6.485877 0.000000 33 H 3.118423 4.162490 0.000000 34 H 4.435592 5.020110 4.971538 0.000000 35 H 2.833864 7.123858 4.783823 3.479599 0.000000 36 H 7.858931 8.741187 8.550640 5.223977 5.207010 37 H 9.149361 8.377513 9.278933 5.637159 6.817710 38 H 11.045739 9.127334 10.908428 7.027141 8.943016 39 H 9.445602 7.402194 9.505413 5.022514 8.084623 40 H 7.129639 6.475875 7.585960 2.757325 5.630156 41 H 3.369531 5.288570 4.240782 3.171404 4.523045 42 H 3.390734 8.002087 4.862020 6.933425 6.065335 43 H 2.136356 8.015601 4.126202 6.557514 4.577490 44 H 2.809100 5.155181 2.682100 3.643058 2.561364 45 H 4.107631 4.597734 3.789301 2.556657 3.021121 46 H 4.247832 7.419807 6.259209 2.651603 3.062893 47 H 4.427762 8.597276 6.840039 3.881777 2.513499 48 H 3.064319 7.889435 5.745004 3.746690 2.475770 36 37 38 39 40 36 H 0.000000 37 H 2.312868 0.000000 38 H 4.712844 2.457188 0.000000 39 H 6.302138 4.959649 4.305822 0.000000 40 H 4.763129 4.300683 4.958828 2.472909 0.000000 41 H 8.210927 8.808435 10.092381 7.334076 5.433699 42 H 11.095616 12.250391 13.925606 11.576174 9.491743 43 H 9.731316 11.175112 13.144398 11.548655 9.238902 44 H 6.034500 7.109537 9.064471 8.308925 6.115129 45 H 4.830495 5.527220 7.346030 6.681092 4.607105 46 H 5.808966 6.878076 8.454569 6.377224 4.041243 47 H 5.372688 6.965348 8.864410 7.543116 5.155850 48 H 6.703280 8.112590 9.924791 8.087698 5.702729 41 42 43 44 45 41 H 0.000000 42 H 4.291290 0.000000 43 H 4.953930 2.522942 0.000000 44 H 4.477062 5.989585 4.533651 0.000000 45 H 4.567108 7.200579 6.087150 1.772235 0.000000 46 H 3.494829 6.393028 6.056472 4.767275 4.408127 47 H 4.896583 6.872472 5.984040 4.909722 4.823198 48 H 3.556777 5.130749 4.542092 4.415797 4.737552 46 47 48 46 H 0.000000 47 H 1.775401 0.000000 48 H 1.774650 1.771091 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2295882 0.0722157 0.0655256 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2351529049 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-53453.chk" B after Tr= -0.000014 -0.000007 0.000011 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40649283. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 1663. Iteration 1 A*A^-1 deviation from orthogonality is 2.82D-15 for 2849 2420. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 1663. Iteration 1 A^-1*A deviation from orthogonality is 1.94D-15 for 3507 3339. Error on total polarization charges = 0.00935 SCF Done: E(RAPF) = -1794.20712089 A.U. after 3 cycles NFock= 3 Conv=0.62D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000057 0.000000285 -0.000000091 2 9 0.000000410 0.000000733 0.000000484 3 9 0.000000060 0.000000684 0.000000009 4 8 -0.000000022 -0.000000024 0.000000049 5 7 0.000000202 0.000000095 0.000000371 6 7 0.000000501 -0.000000384 0.000000341 7 7 0.000000551 -0.000000200 0.000000742 8 7 -0.000000249 0.000000015 -0.000000219 9 7 -0.000000502 -0.000001629 -0.000000914 10 6 0.000000513 -0.000000338 0.000000551 11 6 0.000000582 -0.000000022 0.000000646 12 6 0.000000134 -0.000000040 0.000000351 13 6 0.000000040 0.000000443 -0.000000070 14 6 -0.000000031 0.000000535 0.000000021 15 6 -0.000000192 0.000000580 -0.000000231 16 6 0.000000036 0.000000138 -0.000000117 17 6 -0.000000153 -0.000000110 -0.000000118 18 6 -0.000000124 -0.000000299 -0.000000219 19 6 -0.000000293 -0.000001463 -0.000000665 20 6 -0.000000205 -0.000000558 -0.000000308 21 6 -0.000000167 -0.000000751 -0.000000360 22 6 -0.000000139 -0.000001081 -0.000000526 23 6 -0.000000466 -0.000001052 -0.000000702 24 6 -0.000000378 -0.000000923 -0.000000581 25 6 -0.000000239 -0.000000681 -0.000000465 26 6 0.000000078 0.000000546 0.000000072 27 6 -0.000000141 0.000000583 0.000000208 28 6 0.000000075 0.000000602 0.000000449 29 6 0.000000170 0.000001011 0.000000179 30 6 0.000000120 0.000001036 0.000000466 31 6 0.000000211 0.000000637 0.000000744 32 1 0.000000467 -0.000000617 0.000000500 33 1 0.000000522 0.000000273 0.000000716 34 1 -0.000000066 -0.000000046 -0.000000097 35 1 0.000000015 0.000000594 0.000000119 36 1 -0.000000094 -0.000000204 -0.000000130 37 1 -0.000000132 -0.000000670 -0.000000278 38 1 -0.000000207 -0.000001200 -0.000000510 39 1 -0.000000442 -0.000000984 -0.000000703 40 1 -0.000000344 -0.000000462 -0.000000513 41 1 -0.000000083 0.000000363 -0.000000092 42 1 0.000000157 0.000001155 0.000000347 43 1 0.000000250 0.000001210 0.000000554 44 1 0.000000354 0.000000331 0.000000426 45 1 0.000000242 -0.000000049 0.000000313 46 1 -0.000000377 0.000000453 -0.000000354 47 1 -0.000000353 0.000000695 -0.000000280 48 1 -0.000000234 0.000000790 -0.000000115 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001629 RMS 0.000000501 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000426 RMS 0.000000065 Search for a local minimum. Step number 222 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 222 DE= -1.82D-11 DEPred=-1.10D-11 R= 1.66D+00 Trust test= 1.66D+00 RLast= 6.71D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 -1 0 0 -1 0 ITU= -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 -1 -1 0 0 ITU= -1 0 -1 -1 -1 0 -1 0 0 0 -1 -1 0 -1 -1 0 0 -1 0 0 ITU= -1 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 0 0 -1 0 -1 ITU= -1 0 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 -1 -1 0 -1 0 Eigenvalues --- 0.00222 0.00286 0.00302 0.00402 0.00504 Eigenvalues --- 0.00813 0.00948 0.01268 0.01473 0.01637 Eigenvalues --- 0.01795 0.01929 0.02049 0.02068 0.02079 Eigenvalues --- 0.02129 0.02143 0.02154 0.02175 0.02186 Eigenvalues --- 0.02195 0.02202 0.02213 0.02229 0.02234 Eigenvalues --- 0.02255 0.02268 0.02290 0.02305 0.02413 Eigenvalues --- 0.02476 0.02502 0.03123 0.04586 0.04694 Eigenvalues --- 0.04884 0.05088 0.05497 0.05563 0.05582 Eigenvalues --- 0.05801 0.06104 0.06284 0.06627 0.07318 Eigenvalues --- 0.07400 0.08459 0.08638 0.09900 0.12600 Eigenvalues --- 0.15078 0.15507 0.15784 0.15944 0.15959 Eigenvalues --- 0.15994 0.16001 0.16002 0.16011 0.16021 Eigenvalues --- 0.16026 0.16121 0.16191 0.16967 0.18637 Eigenvalues --- 0.19119 0.19349 0.20690 0.21998 0.22062 Eigenvalues --- 0.22355 0.22818 0.23015 0.23409 0.23760 Eigenvalues --- 0.23982 0.24477 0.24678 0.24852 0.24981 Eigenvalues --- 0.25087 0.25173 0.25808 0.26404 0.26583 Eigenvalues --- 0.27226 0.28521 0.29405 0.30088 0.31096 Eigenvalues --- 0.32188 0.33623 0.34445 0.34502 0.34532 Eigenvalues --- 0.34671 0.34741 0.34816 0.34997 0.35354 Eigenvalues --- 0.35415 0.35439 0.35466 0.35496 0.35577 Eigenvalues --- 0.35686 0.35982 0.36126 0.36543 0.37110 Eigenvalues --- 0.39627 0.40892 0.41299 0.42137 0.42340 Eigenvalues --- 0.42872 0.44216 0.45320 0.45568 0.46570 Eigenvalues --- 0.46785 0.46879 0.47225 0.47366 0.47549 Eigenvalues --- 0.47935 0.48504 0.49181 0.51298 0.51475 Eigenvalues --- 0.52637 0.53756 0.54057 0.56218 0.59269 Eigenvalues --- 0.65091 0.67583 1.26679 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 222 221 220 219 218 217 216 215 214 213 RFO step: Lambda=-5.08385811D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.21648123D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002215 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28399 0.00000 0.00000 0.00000 0.00000 3.28399 R2 3.24078 0.00000 0.00000 0.00000 0.00000 3.24078 R3 2.56040 -0.00000 0.00000 -0.00000 -0.00000 2.56039 R4 2.54003 0.00000 0.00000 0.00000 0.00000 2.54003 R5 2.65202 0.00000 0.00000 0.00000 0.00000 2.65202 R6 1.84701 0.00000 0.00000 0.00000 0.00000 1.84701 R7 2.55187 0.00000 0.00000 0.00000 0.00000 2.55187 R8 2.54375 -0.00000 0.00000 -0.00000 -0.00000 2.54375 R9 2.73198 0.00000 0.00000 0.00000 0.00000 2.73198 R10 2.49770 0.00000 0.00000 -0.00000 -0.00000 2.49770 R11 2.56659 -0.00000 0.00000 -0.00000 -0.00000 2.56659 R12 2.49785 0.00000 0.00000 0.00000 0.00000 2.49785 R13 2.46561 -0.00000 0.00000 -0.00000 -0.00000 2.46561 R14 2.60519 0.00000 0.00000 -0.00000 -0.00000 2.60519 R15 2.19787 -0.00000 0.00000 -0.00000 -0.00000 2.19787 R16 2.04441 -0.00000 0.00000 -0.00000 -0.00000 2.04441 R17 2.04293 0.00000 0.00000 0.00000 0.00000 2.04293 R18 2.93706 -0.00000 0.00000 -0.00000 -0.00000 2.93706 R19 2.06209 0.00000 0.00000 0.00000 0.00000 2.06209 R20 2.06233 0.00000 0.00000 0.00000 0.00000 2.06233 R21 2.95973 -0.00000 0.00000 -0.00000 -0.00000 2.95973 R22 2.88182 -0.00000 0.00000 -0.00000 -0.00000 2.88182 R23 2.89967 0.00000 0.00000 -0.00000 -0.00000 2.89967 R24 2.84265 0.00000 0.00000 -0.00000 -0.00000 2.84265 R25 2.06638 0.00000 0.00000 0.00000 0.00000 2.06638 R26 2.06435 -0.00000 0.00000 -0.00000 -0.00000 2.06435 R27 2.06555 0.00000 0.00000 0.00000 0.00000 2.06555 R28 2.06492 -0.00000 0.00000 -0.00000 -0.00000 2.06492 R29 2.59246 0.00000 0.00000 -0.00000 -0.00000 2.59246 R30 2.04197 0.00000 0.00000 0.00000 0.00000 2.04197 R31 2.77702 0.00000 0.00000 0.00000 0.00000 2.77702 R32 2.70086 0.00000 0.00000 0.00000 0.00000 2.70086 R33 2.65142 -0.00000 0.00000 -0.00000 -0.00000 2.65142 R34 2.65026 0.00000 0.00000 0.00000 0.00000 2.65026 R35 2.61765 0.00000 0.00000 0.00000 0.00000 2.61765 R36 2.05050 0.00000 0.00000 0.00000 0.00000 2.05050 R37 2.65080 -0.00000 0.00000 -0.00000 -0.00000 2.65080 R38 2.04971 -0.00000 0.00000 -0.00000 -0.00000 2.04971 R39 2.64891 -0.00000 0.00000 0.00000 0.00000 2.64891 R40 2.61958 -0.00000 0.00000 -0.00000 -0.00000 2.61958 R41 2.04993 -0.00000 0.00000 -0.00000 -0.00000 2.04993 R42 2.04882 0.00000 0.00000 0.00000 0.00000 2.04882 R43 2.63789 -0.00000 0.00000 -0.00000 -0.00000 2.63789 R44 2.63943 -0.00000 0.00000 -0.00000 -0.00000 2.63943 R45 2.62049 -0.00000 0.00000 -0.00000 -0.00000 2.62049 R46 2.04610 -0.00000 0.00000 -0.00000 -0.00000 2.04610 R47 2.61997 0.00000 0.00000 0.00000 0.00000 2.61997 R48 2.62934 0.00000 0.00000 0.00000 0.00000 2.62934 R49 2.04877 0.00000 0.00000 0.00000 0.00000 2.04877 R50 2.61846 0.00000 0.00000 0.00000 0.00000 2.61846 R51 2.04931 0.00000 0.00000 0.00000 0.00000 2.04931 A1 1.56409 0.00000 0.00000 -0.00000 -0.00000 1.56409 A2 1.85758 0.00000 0.00000 0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000143 0.000006 NO RMS Displacement 0.000022 0.000004 NO Predicted change in Energy=-1.108248D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964999 7.977812 6.696178 2 9 0 -2.000557 10.814026 2.790446 3 9 0 2.384596 9.355886 -0.047432 4 8 0 1.084291 8.430112 4.473325 5 7 0 1.112226 11.209736 5.093616 6 7 0 2.117101 10.937285 5.953592 7 7 0 2.694586 12.634685 4.573031 8 7 0 -0.488041 7.380425 6.491696 9 7 0 3.764716 4.202450 11.976110 10 6 0 3.038842 11.816512 5.601010 11 6 0 1.474408 12.219254 4.280183 12 6 0 -0.110573 10.438700 5.111381 13 6 0 -0.053996 9.196426 4.179092 14 6 0 -1.351647 8.342112 4.377328 15 6 0 -1.365894 7.116372 3.454367 16 6 0 -1.473547 7.894168 5.808169 17 6 0 -2.183205 7.277928 8.052648 18 6 0 -0.863211 7.031637 7.771602 19 6 0 2.980862 4.684891 11.265096 20 6 0 0.124513 6.436283 8.682368 21 6 0 -0.109824 6.366597 10.063977 22 6 0 0.820476 5.791132 10.913783 23 6 0 2.016709 5.277012 10.391874 24 6 0 2.266410 5.348548 9.014405 25 6 0 1.326430 5.923398 8.173216 26 6 0 0.067776 9.647530 2.727444 27 6 0 1.184460 9.289988 1.969984 28 6 0 1.297015 9.716454 0.655299 29 6 0 0.330565 10.498861 0.042113 30 6 0 -0.788113 10.862852 0.785096 31 6 0 -0.898400 10.436315 2.098821 32 1 0 3.991800 11.872407 6.110085 33 1 0 0.826370 12.616679 3.511541 34 1 0 0.907650 7.989448 5.327673 35 1 0 -2.211409 8.975221 4.141361 36 1 0 -2.733397 7.070034 8.959115 37 1 0 -1.019802 6.781020 10.485384 38 1 0 0.631597 5.744572 11.980858 39 1 0 3.191733 4.951452 8.610878 40 1 0 1.515233 5.972294 7.106711 41 1 0 1.959313 8.679509 2.416376 42 1 0 0.452552 10.813421 -0.988217 43 1 0 -1.576573 11.472904 0.358251 44 1 0 -0.940316 11.089421 4.830614 45 1 0 -0.256504 10.114575 6.143205 46 1 0 -0.483912 6.497372 3.634080 47 1 0 -2.259239 6.513433 3.636406 48 1 0 -1.368430 7.423861 2.405818 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.922296 0.000000 3 F 8.717427 5.423033 0.000000 4 O 4.641379 4.246341 4.794277 0.000000 5 N 5.444015 3.892377 5.611244 2.848131 0.000000 6 N 5.927703 5.193823 6.211655 3.089305 1.350393 7 N 7.630539 5.341982 5.674089 4.503490 2.192111 8 N 2.556170 5.270348 7.410444 2.765482 4.379395 9 N 9.349872 12.701486 13.154018 9.019401 10.173813 10 C 7.209794 5.856602 6.195773 4.069355 2.082660 11 C 6.598121 4.033530 5.268355 3.814065 1.346097 12 C 4.088435 3.016563 5.831956 2.422652 1.445700 13 C 4.036667 2.886878 4.882178 1.403391 2.499969 14 C 2.848277 3.008262 5.879265 2.439416 3.847987 15 C 3.715986 3.810017 5.598589 2.961012 5.058048 16 C 1.737811 4.232016 7.163096 2.934549 4.264950 17 C 1.714949 6.342564 9.528589 4.981527 5.922402 18 C 2.543481 6.357038 8.779958 4.077637 5.341391 19 C 8.189726 11.584495 12.253449 7.984474 9.173471 20 C 3.983259 7.641682 9.478474 4.755268 6.053145 21 C 4.700012 8.732626 10.835062 6.077779 7.046552 22 C 6.074503 9.958729 11.631946 6.965150 7.957432 23 C 6.765346 10.226371 11.213905 6.770574 8.005425 24 C 6.297209 9.317516 9.909067 5.613808 7.145505 25 C 4.981829 7.997580 8.971106 4.475650 6.121698 26 C 5.266548 2.375433 3.626658 2.358709 3.021611 27 C 6.424697 3.624939 2.348326 2.648799 3.667114 28 C 7.594726 4.078909 1.344125 4.034508 4.686438 29 C 7.841748 3.617567 2.352329 4.948077 5.160816 30 C 6.928432 2.343892 3.609727 4.798661 4.721754 31 C 5.608098 1.354903 4.068389 3.687029 3.689119 32 H 7.994275 6.931704 6.843318 4.793954 3.124786 33 H 6.784945 3.429439 5.072191 4.303359 2.136391 34 H 4.107353 4.782618 5.739362 0.977393 3.235257 35 H 2.844259 2.291426 6.230101 3.356930 4.116600 36 H 2.449201 7.253069 10.608339 6.045400 6.846023 37 H 4.424272 8.742945 11.364861 6.579632 7.295904 38 H 6.771315 10.820872 12.680471 7.986245 8.805289 39 H 7.122519 9.757411 9.747658 5.801873 7.474061 40 H 4.925761 7.377892 7.961548 3.627851 5.625456 41 H 6.561855 4.514052 2.590116 2.249201 3.779844 42 H 8.875261 4.505112 2.596590 5.992303 6.130329 43 H 7.369716 2.555280 4.509679 5.768242 5.451842 44 H 4.154730 2.315651 6.152684 3.361341 2.072818 45 H 3.493921 3.843429 6.773109 2.724637 2.043143 46 H 4.209981 4.652465 5.472930 2.626609 5.185005 47 H 3.464781 4.390633 6.573842 3.943765 5.962004 48 H 4.611191 3.469977 4.882250 3.361988 5.264101 6 7 8 9 10 6 N 0.000000 7 N 2.262875 0.000000 8 N 4.441573 6.435654 0.000000 9 N 9.183864 11.271795 7.633103 0.000000 10 C 1.321727 1.358182 5.736820 9.957045 0.000000 11 C 2.203814 1.321808 5.670649 11.346451 2.086681 12 C 2.433195 3.602928 3.376507 10.051526 3.472307 13 C 3.300470 4.419448 2.972271 10.015780 4.295620 14 C 4.609961 5.902244 2.478146 10.052634 5.731077 15 C 5.742539 6.941951 3.172652 10.365047 6.789779 16 C 4.708977 6.432060 1.304747 8.894475 5.982421 17 C 6.024082 8.037128 2.306655 7.760792 7.340235 18 C 5.238464 7.367694 1.378609 6.862937 6.544656 19 C 8.249278 10.395428 6.487260 1.163064 9.107429 20 C 5.628112 7.868425 2.462858 5.393498 6.850909 21 C 6.538016 8.792277 3.732571 4.832375 7.715812 22 C 7.264132 9.515863 4.877799 3.510128 8.333782 23 C 7.193547 9.404988 5.090138 2.592299 8.170814 24 C 6.373762 8.543824 4.252009 3.511433 7.354079 25 C 5.539942 7.737865 2.871017 4.834140 6.654126 26 C 4.033761 4.385136 4.429254 11.351391 4.667879 27 C 4.410503 4.499259 5.185515 11.517956 4.796499 28 C 5.498625 5.081132 6.535059 12.831779 5.648386 29 C 6.191083 5.538913 7.210540 13.923307 6.322365 30 C 5.929516 5.442153 6.691982 13.795941 6.224795 31 C 4.919703 4.885089 5.366956 12.576429 5.447215 32 H 2.100819 2.150900 6.355510 9.658678 1.081856 33 H 3.232641 2.148794 6.166633 12.291544 3.146614 34 H 3.247197 5.033970 1.916719 8.167367 4.388976 35 H 5.086243 6.135699 3.322265 10.948822 6.145620 36 H 6.893194 8.925585 3.350540 7.716915 8.192965 37 H 6.903031 9.111421 4.073278 5.635858 8.104683 38 H 8.093141 10.324993 5.836137 3.492077 9.130485 39 H 6.636731 8.693873 4.891991 3.494868 7.497449 40 H 5.132549 7.224809 2.524715 5.648324 6.224420 41 H 4.199326 4.564559 4.928022 10.709437 4.598702 42 H 7.139662 6.266673 8.283675 14.924783 7.149335 43 H 6.725917 6.112029 7.453350 14.709300 6.993328 44 H 3.260679 3.958119 4.089059 10.982979 4.117751 45 H 2.519287 4.186327 2.765977 9.227471 3.748316 46 H 5.644310 6.975033 2.990948 9.638827 6.676216 47 H 6.640193 7.930156 3.470087 10.544162 7.749321 48 H 6.089316 6.953963 4.179877 11.327717 6.994904 11 12 13 14 15 11 C 0.000000 12 C 2.524565 0.000000 13 C 3.388765 1.554223 0.000000 14 C 4.798777 2.544559 1.566221 0.000000 15 C 5.898194 3.919106 2.563772 1.534438 0.000000 16 C 5.452665 2.969487 2.522874 1.504266 2.481318 17 C 7.212928 4.789294 4.818568 3.915603 4.673145 18 C 6.675765 4.387632 4.271682 3.671104 4.347228 19 C 10.383884 8.973934 8.931728 8.921168 9.263578 20 C 7.392172 5.369037 5.284861 4.934025 5.478671 21 C 8.379479 6.411726 6.530155 6.146768 6.769551 22 C 9.260293 7.492303 7.597157 7.345124 7.885389 23 C 9.265073 7.684527 7.632056 7.544231 7.934372 24 C 8.381332 6.840562 6.600810 6.599563 6.872616 25 C 7.403743 5.641610 5.345214 5.237464 5.562314 26 C 3.317134 2.518117 1.524993 2.537911 2.998431 27 C 3.741883 3.586785 2.534302 3.622929 3.665011 28 C 4.408544 4.728595 3.809564 4.770506 4.656855 29 C 4.714803 5.088782 4.354173 5.125963 5.095359 30 C 4.378865 4.399512 3.851637 4.424458 4.636264 31 C 3.683399 3.113872 2.564736 3.127734 3.616363 32 H 3.131471 4.458968 5.220927 6.634596 7.640524 33 H 1.081069 2.860235 3.594273 4.874964 5.921374 34 H 4.394281 2.661277 1.923746 2.476277 3.072547 35 H 4.912054 2.737923 2.169051 1.093480 2.154570 36 H 8.130959 5.747362 5.877870 4.951786 5.672254 37 H 8.619744 6.563934 6.821751 6.313119 7.047513 38 H 10.096149 8.353165 8.558790 8.276118 8.864133 39 H 8.632790 7.298054 6.942282 7.075437 7.214461 40 H 6.856780 5.154936 4.629089 4.613520 4.790556 41 H 4.029727 3.826517 2.725396 3.862853 3.818093 42 H 5.547665 6.136988 5.438046 6.176696 6.058999 43 H 5.024646 5.080451 4.701002 5.099552 5.348803 44 H 2.722204 1.091211 2.189401 2.814670 4.226144 45 H 3.300997 1.091336 2.177555 2.731169 4.177298 46 H 6.082138 4.225620 2.786890 2.169896 1.092406 47 H 6.849158 4.711692 3.515118 2.171809 1.093040 48 H 5.881391 4.241642 2.830940 2.174929 1.092708 16 17 18 19 20 16 C 0.000000 17 C 2.433321 0.000000 18 C 2.229695 1.371871 0.000000 19 C 7.740754 6.611449 5.699879 0.000000 20 C 3.597256 2.535838 1.469538 4.230436 0.000000 21 C 4.722830 3.029006 2.502969 3.717952 1.403073 22 C 5.979348 4.406672 3.774514 2.452439 2.424829 23 C 6.327855 5.207199 4.270653 1.429236 2.801201 24 C 5.545034 4.944346 3.764555 2.452854 2.425105 25 C 4.161400 3.763884 2.486768 3.718974 1.402459 26 C 3.865335 6.248177 5.757878 10.295890 6.765829 27 C 4.872882 7.237980 6.553768 10.527729 7.370429 28 C 6.127708 8.531068 7.906743 11.862536 8.750322 29 C 6.579259 8.992337 8.555217 12.914398 9.549922 30 C 5.874875 8.222850 7.968381 12.735885 9.099137 31 C 4.533494 6.861064 6.616156 11.495571 7.771082 32 H 6.766651 7.938103 7.054419 8.902613 7.150105 33 H 5.732907 7.627677 7.224645 11.299235 8.088718 34 H 2.431060 4.181523 3.166407 7.104315 3.778836 35 H 2.119283 4.263773 4.332874 9.803785 5.702936 36 H 3.492117 1.080562 2.215685 6.607512 2.940387 37 H 4.829216 2.742012 2.729825 4.583342 2.163138 38 H 6.866912 5.070022 4.648529 2.674750 3.408171 39 H 6.187051 5.883372 4.634018 2.675891 3.408471 40 H 3.783202 4.034591 2.687245 4.593217 2.152228 41 H 4.889330 7.133894 6.273800 9.762191 6.903710 42 H 7.643478 10.059034 9.631591 13.931795 10.620130 43 H 6.520703 8.784621 8.671303 13.631089 9.876850 44 H 3.383724 5.143321 5.012082 9.889197 6.133642 45 H 2.554144 3.924884 3.538965 8.136079 4.485795 46 H 2.767143 4.797980 4.189081 8.574506 5.085188 47 H 2.690780 4.482570 4.395143 9.433936 5.581216 48 H 3.436310 5.707174 5.403769 10.242320 6.526812 21 22 23 24 25 21 C 0.000000 22 C 1.385203 0.000000 23 C 2.411816 1.402740 0.000000 24 C 2.790074 2.427806 1.401745 0.000000 25 C 2.415414 2.790016 2.411793 1.386223 0.000000 26 C 8.038705 9.080446 9.035665 7.927238 6.716383 27 C 8.702535 9.610724 9.366154 8.144287 7.059332 28 C 10.085830 10.994168 10.725087 9.481191 8.420642 29 C 10.849300 11.857315 11.714450 10.524981 9.383040 30 C 10.333151 11.441162 11.461187 10.366251 9.135305 31 C 8.979320 10.111173 10.192694 9.150229 7.887621 32 H 7.922786 8.373453 8.107647 7.346617 6.837501 33 H 9.103538 10.068829 10.130479 9.229353 8.171982 34 H 5.108960 6.003733 5.850936 4.734191 3.541335 35 H 6.804334 8.074431 8.403728 7.546533 6.171367 36 H 2.932350 4.252803 5.275532 5.288160 4.291224 37 H 1.085076 2.133079 3.389865 3.874912 3.403885 38 H 2.147336 1.084662 2.159171 3.410175 3.874649 39 H 3.874844 3.410468 2.158383 1.084778 2.148391 40 H 3.397309 3.874184 3.395172 2.143040 1.084191 41 H 8.253284 9.046855 8.671150 7.397539 6.413883 42 H 11.926504 12.923481 12.751662 11.541549 10.421509 43 H 11.064666 12.224877 12.327787 11.278530 10.014895 44 H 7.098090 8.256949 8.570631 7.793896 6.557356 45 H 5.425985 6.527669 6.827935 6.109328 4.918596 46 H 6.442098 7.429285 7.308226 6.150769 4.920421 47 H 6.779028 7.935149 8.090045 7.124698 5.812728 48 H 7.832579 8.935468 8.935615 7.822557 6.540378 26 27 28 29 30 26 C 0.000000 27 C 1.395910 0.000000 28 C 2.410304 1.386701 0.000000 29 C 2.829280 2.430473 1.386428 0.000000 30 C 2.445868 2.787276 2.383030 1.391386 0.000000 31 C 1.396727 2.380960 2.724299 2.396730 1.385629 32 H 5.638289 5.629430 6.454820 7.218834 7.226499 33 H 3.163245 3.683952 4.097674 4.094863 3.621597 34 H 3.196219 3.611385 4.996523 5.879399 5.636228 35 H 2.765112 4.043004 5.001109 5.058354 4.105294 36 H 7.302313 8.314190 9.602142 10.032828 9.218686 37 H 8.341782 9.146897 10.517366 11.167262 10.526662 38 H 10.058660 10.634530 12.020271 12.854085 12.391829 39 H 8.150279 8.182512 9.465011 10.601120 10.584265 40 H 5.897497 6.123926 7.462377 8.473594 8.317799 41 H 2.147496 1.082750 2.148322 3.405875 3.869937 42 H 3.913246 3.406977 2.148860 1.084163 2.164794 43 H 3.413056 3.871190 3.380956 2.164690 1.084449 44 H 2.742011 3.991972 4.931932 4.989353 4.054715 45 H 3.462761 4.491335 5.717433 6.141307 5.436162 46 H 3.324130 3.653954 4.733637 5.438521 5.221748 47 H 4.007963 4.727079 5.638553 5.958998 5.404777 48 H 2.666614 3.192120 3.927454 4.234302 3.845798 31 32 33 34 35 31 C 0.000000 32 H 6.485882 0.000000 33 H 3.118428 4.162490 0.000000 34 H 4.435591 5.020112 4.971540 0.000000 35 H 2.833860 7.123859 4.783826 3.479599 0.000000 36 H 7.858925 8.741169 8.550630 5.223975 5.207011 37 H 9.149337 8.377447 9.278887 5.637140 6.817703 38 H 11.045723 9.127283 10.908397 7.027128 8.943013 39 H 9.445623 7.402276 9.505466 5.022538 8.084629 40 H 7.129662 6.475954 7.586016 2.757361 5.630162 41 H 3.369530 5.288581 4.240785 3.171409 4.523046 42 H 3.390734 8.002101 4.862026 6.933427 6.065331 43 H 2.136356 8.015609 4.126208 6.557514 4.577484 44 H 2.809092 5.155181 2.682098 3.643059 2.561365 45 H 4.107626 4.597734 3.789300 2.556660 3.021119 46 H 4.247834 7.419812 6.259215 2.651602 3.062893 47 H 4.427759 8.597278 6.840042 3.881777 2.513497 48 H 3.064320 7.889438 5.745009 3.746688 2.475770 36 37 38 39 40 36 H 0.000000 37 H 2.312884 0.000000 38 H 4.712850 2.457190 0.000000 39 H 6.302129 4.959649 4.305822 0.000000 40 H 4.763118 4.300682 4.958828 2.472911 0.000000 41 H 8.210930 8.808421 10.092373 7.334107 5.433734 42 H 11.095613 12.250371 13.925595 11.576200 9.491768 43 H 9.731308 11.175088 13.144382 11.548676 9.238922 44 H 6.034495 7.109505 9.064453 8.308965 6.115172 45 H 4.830484 5.527181 7.346008 6.681136 4.607156 46 H 5.808970 6.878082 8.454571 6.377206 4.041220 47 H 5.372697 6.965365 8.864421 7.543093 5.155821 48 H 6.703285 8.112593 9.924792 8.087686 5.702715 41 42 43 44 45 41 H 0.000000 42 H 4.291289 0.000000 43 H 4.953930 2.522943 0.000000 44 H 4.477061 5.989578 4.533642 0.000000 45 H 4.567112 7.200578 6.087145 1.772236 0.000000 46 H 3.494835 6.393033 6.056474 4.767275 4.408127 47 H 4.896585 6.872470 5.984035 4.909721 4.823195 48 H 3.556774 5.130747 4.542092 4.415795 4.737550 46 47 48 46 H 0.000000 47 H 1.775401 0.000000 48 H 1.774650 1.771091 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2295883 0.0722156 0.0655257 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2349590986 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-53453.chk" B after Tr= 0.000013 0.000007 -0.000011 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40649283. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 3018. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 2273 260. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 3018. Iteration 1 A^-1*A deviation from orthogonality is 2.39D-15 for 2748 2602. Error on total polarization charges = 0.00935 SCF Done: E(RAPF) = -1794.20712089 A.U. after 4 cycles NFock= 4 Conv=0.25D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000028 0.000000195 0.000000066 2 9 0.000000115 0.000000885 0.000000435 3 9 -0.000000103 0.000000704 0.000000169 4 8 -0.000000058 0.000000165 -0.000000124 5 7 0.000000492 -0.000000154 0.000000499 6 7 0.000000232 -0.000000329 0.000000477 7 7 0.000000538 -0.000000189 0.000000621 8 7 0.000000016 -0.000000143 -0.000000203 9 7 -0.000000406 -0.000001663 -0.000000833 10 6 0.000000449 -0.000000428 0.000000445 11 6 0.000000453 0.000000136 0.000000624 12 6 0.000000376 0.000000269 0.000000354 13 6 0.000000077 0.000000139 0.000000310 14 6 -0.000000082 0.000000326 0.000000025 15 6 -0.000000312 0.000000627 -0.000000184 16 6 -0.000000276 0.000000275 -0.000000027 17 6 -0.000000093 -0.000000090 -0.000000202 18 6 -0.000000203 -0.000000203 -0.000000189 19 6 -0.000000415 -0.000001415 -0.000000777 20 6 -0.000000204 -0.000000538 -0.000000437 21 6 -0.000000204 -0.000000772 -0.000000388 22 6 -0.000000382 -0.000000995 -0.000000463 23 6 -0.000000238 -0.000001165 -0.000000588 24 6 -0.000000328 -0.000000900 -0.000000686 25 6 -0.000000362 -0.000000566 -0.000000516 26 6 0.000000126 0.000000503 0.000000316 27 6 0.000000129 0.000000439 0.000000055 28 6 0.000000018 0.000000835 -0.000000053 29 6 0.000000110 0.000000933 0.000000507 30 6 0.000000274 0.000000961 0.000000452 31 6 0.000000161 0.000000904 0.000000044 32 1 0.000000515 -0.000000662 0.000000512 33 1 0.000000537 0.000000280 0.000000732 34 1 -0.000000088 -0.000000066 -0.000000123 35 1 0.000000052 0.000000589 0.000000183 36 1 -0.000000135 -0.000000178 -0.000000232 37 1 -0.000000096 -0.000000746 -0.000000275 38 1 -0.000000233 -0.000001221 -0.000000493 39 1 -0.000000397 -0.000000960 -0.000000721 40 1 -0.000000292 -0.000000463 -0.000000465 41 1 -0.000000025 0.000000265 0.000000056 42 1 0.000000154 0.000001121 0.000000463 43 1 0.000000324 0.000001160 0.000000593 44 1 0.000000352 0.000000257 0.000000572 45 1 0.000000248 -0.000000027 0.000000289 46 1 -0.000000296 0.000000432 -0.000000330 47 1 -0.000000311 0.000000692 -0.000000305 48 1 -0.000000239 0.000000781 -0.000000186 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001663 RMS 0.000000500 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000430 RMS 0.000000064 Search for a local minimum. Step number 223 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 223 DE= 1.59D-11 DEPred=-1.11D-11 R=-1.44D+00 Trust test=-1.44D+00 RLast= 6.58D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 -1 0 0 -1 ITU= 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 -1 -1 0 ITU= 0 -1 0 -1 -1 -1 0 -1 0 0 0 -1 -1 0 -1 -1 0 0 -1 0 ITU= 0 -1 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 0 0 -1 0 ITU= -1 -1 0 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 -1 -1 0 -1 Eigenvalues --- 0.00222 0.00286 0.00302 0.00402 0.00504 Eigenvalues --- 0.00813 0.00948 0.01268 0.01473 0.01637 Eigenvalues --- 0.01795 0.01929 0.02049 0.02068 0.02079 Eigenvalues --- 0.02129 0.02143 0.02154 0.02175 0.02186 Eigenvalues --- 0.02195 0.02202 0.02213 0.02229 0.02234 Eigenvalues --- 0.02255 0.02268 0.02290 0.02305 0.02413 Eigenvalues --- 0.02476 0.02502 0.03123 0.04586 0.04694 Eigenvalues --- 0.04884 0.05088 0.05497 0.05563 0.05582 Eigenvalues --- 0.05801 0.06104 0.06284 0.06627 0.07318 Eigenvalues --- 0.07400 0.08459 0.08638 0.09900 0.12600 Eigenvalues --- 0.15078 0.15507 0.15784 0.15944 0.15959 Eigenvalues --- 0.15994 0.16001 0.16002 0.16011 0.16021 Eigenvalues --- 0.16026 0.16121 0.16191 0.16967 0.18637 Eigenvalues --- 0.19119 0.19349 0.20690 0.21998 0.22062 Eigenvalues --- 0.22355 0.22818 0.23015 0.23409 0.23760 Eigenvalues --- 0.23982 0.24477 0.24678 0.24852 0.24981 Eigenvalues --- 0.25087 0.25173 0.25808 0.26404 0.26583 Eigenvalues --- 0.27226 0.28521 0.29405 0.30088 0.31096 Eigenvalues --- 0.32188 0.33623 0.34445 0.34502 0.34532 Eigenvalues --- 0.34671 0.34741 0.34816 0.34997 0.35354 Eigenvalues --- 0.35415 0.35439 0.35466 0.35496 0.35577 Eigenvalues --- 0.35686 0.35982 0.36126 0.36543 0.37110 Eigenvalues --- 0.39627 0.40892 0.41299 0.42137 0.42340 Eigenvalues --- 0.42872 0.44216 0.45320 0.45568 0.46570 Eigenvalues --- 0.46785 0.46879 0.47225 0.47366 0.47549 Eigenvalues --- 0.47935 0.48504 0.49181 0.51298 0.51475 Eigenvalues --- 0.52637 0.53756 0.54057 0.56218 0.59269 Eigenvalues --- 0.65091 0.67583 1.26679 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 223 222 221 220 219 218 217 216 215 214 RFO step: Lambda=-5.17132596D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.21648127D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002245 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28399 -0.00000 0.00000 -0.00000 -0.00000 3.28399 R2 3.24078 -0.00000 0.00000 -0.00000 -0.00000 3.24078 R3 2.56039 0.00000 0.00000 0.00000 0.00000 2.56039 R4 2.54003 -0.00000 0.00000 -0.00000 -0.00000 2.54003 R5 2.65202 -0.00000 0.00000 -0.00000 -0.00000 2.65202 R6 1.84701 -0.00000 0.00000 -0.00000 -0.00000 1.84701 R7 2.55187 -0.00000 0.00000 -0.00000 -0.00000 2.55187 R8 2.54375 0.00000 0.00000 0.00000 0.00000 2.54375 R9 2.73198 -0.00000 0.00000 -0.00000 -0.00000 2.73198 R10 2.49770 0.00000 0.00000 0.00000 0.00000 2.49770 R11 2.56659 0.00000 0.00000 0.00000 0.00000 2.56659 R12 2.49785 -0.00000 0.00000 -0.00000 -0.00000 2.49785 R13 2.46561 0.00000 0.00000 0.00000 0.00000 2.46561 R14 2.60519 -0.00000 0.00000 0.00000 0.00000 2.60519 R15 2.19787 0.00000 0.00000 0.00000 0.00000 2.19787 R16 2.04441 0.00000 0.00000 0.00000 0.00000 2.04441 R17 2.04293 -0.00000 0.00000 -0.00000 -0.00000 2.04293 R18 2.93706 0.00000 0.00000 0.00000 0.00000 2.93706 R19 2.06209 -0.00000 0.00000 -0.00000 -0.00000 2.06209 R20 2.06233 -0.00000 0.00000 -0.00000 -0.00000 2.06233 R21 2.95973 0.00000 0.00000 0.00000 0.00000 2.95973 R22 2.88182 0.00000 0.00000 0.00000 0.00000 2.88182 R23 2.89967 0.00000 0.00000 0.00000 0.00000 2.89967 R24 2.84265 -0.00000 0.00000 0.00000 0.00000 2.84265 R25 2.06638 -0.00000 0.00000 -0.00000 -0.00000 2.06638 R26 2.06435 0.00000 0.00000 0.00000 0.00000 2.06435 R27 2.06555 -0.00000 0.00000 -0.00000 -0.00000 2.06555 R28 2.06492 0.00000 0.00000 0.00000 0.00000 2.06492 R29 2.59246 -0.00000 0.00000 0.00000 0.00000 2.59246 R30 2.04197 -0.00000 0.00000 -0.00000 -0.00000 2.04197 R31 2.77702 -0.00000 0.00000 -0.00000 -0.00000 2.77702 R32 2.70086 0.00000 0.00000 -0.00000 -0.00000 2.70086 R33 2.65142 0.00000 0.00000 0.00000 0.00000 2.65142 R34 2.65026 -0.00000 0.00000 -0.00000 -0.00000 2.65026 R35 2.61765 -0.00000 0.00000 -0.00000 -0.00000 2.61765 R36 2.05050 -0.00000 0.00000 -0.00000 -0.00000 2.05050 R37 2.65080 0.00000 0.00000 0.00000 0.00000 2.65080 R38 2.04971 0.00000 0.00000 0.00000 0.00000 2.04971 R39 2.64891 0.00000 0.00000 0.00000 0.00000 2.64891 R40 2.61958 0.00000 0.00000 0.00000 0.00000 2.61958 R41 2.04993 0.00000 0.00000 0.00000 0.00000 2.04993 R42 2.04882 -0.00000 0.00000 -0.00000 -0.00000 2.04882 R43 2.63789 0.00000 0.00000 0.00000 0.00000 2.63789 R44 2.63943 0.00000 0.00000 0.00000 0.00000 2.63943 R45 2.62049 0.00000 0.00000 0.00000 0.00000 2.62049 R46 2.04610 0.00000 0.00000 0.00000 0.00000 2.04610 R47 2.61997 -0.00000 0.00000 -0.00000 -0.00000 2.61997 R48 2.62934 -0.00000 0.00000 -0.00000 -0.00000 2.62934 R49 2.04877 -0.00000 0.00000 -0.00000 -0.00000 2.04877 R50 2.61846 -0.00000 0.00000 -0.00000 -0.00000 2.61846 R51 2.04931 -0.00000 0.00000 -0.00000 -0.00000 2.04931 A1 1.56409 -0.00000 0.00000 0.00000 0.00000 1.56409 A2 1.85758 -0.00000 0.00000 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0.00000 0.00000 0.01275 D103 0.00008 0.00000 0.00000 0.00000 0.00000 0.00008 D104 3.14111 0.00000 0.00000 0.00000 0.00000 3.14111 D105 -0.01083 -0.00000 0.00000 -0.00000 -0.00000 -0.01083 D106 3.12856 -0.00000 0.00000 -0.00000 -0.00000 3.12856 D107 -3.13885 -0.00000 0.00000 -0.00000 -0.00000 -3.13886 D108 0.00054 -0.00000 0.00000 -0.00000 -0.00000 0.00054 D109 3.14109 0.00000 0.00000 -0.00000 -0.00000 3.14109 D110 -0.00063 -0.00000 0.00000 -0.00000 -0.00000 -0.00063 D111 0.00006 0.00000 0.00000 0.00000 0.00000 0.00006 D112 3.14153 -0.00000 0.00000 0.00000 0.00000 3.14153 D113 -3.14116 -0.00000 0.00000 -0.00000 -0.00000 -3.14116 D114 0.00016 -0.00000 0.00000 -0.00000 -0.00000 0.00016 D115 0.00055 -0.00000 0.00000 -0.00000 -0.00000 0.00055 D116 -3.14131 -0.00000 0.00000 -0.00000 -0.00000 -3.14131 D117 0.00006 0.00000 0.00000 0.00000 0.00000 0.00006 D118 -3.14080 0.00000 0.00000 0.00000 0.00000 -3.14080 D119 -3.14126 -0.00000 0.00000 0.00000 0.00000 -3.14126 D120 0.00106 0.00000 0.00000 0.00000 0.00000 0.00106 D121 3.13881 0.00000 0.00000 0.00000 0.00000 3.13882 D122 -0.00061 0.00000 0.00000 0.00000 0.00000 -0.00061 D123 -0.00349 0.00000 0.00000 0.00000 0.00000 -0.00349 D124 3.14026 0.00000 0.00000 0.00000 0.00000 3.14026 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=-1.140111D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965006 7.977807 6.696180 2 9 0 -2.000555 10.814035 2.790445 3 9 0 2.384593 9.355874 -0.047430 4 8 0 1.084285 8.430108 4.473324 5 7 0 1.112234 11.209731 5.093614 6 7 0 2.117111 10.937277 5.953586 7 7 0 2.694599 12.634670 4.573017 8 7 0 -0.488045 7.380429 6.491699 9 7 0 3.764725 4.202468 11.976111 10 6 0 3.038855 11.816498 5.600996 11 6 0 1.474417 12.219246 4.280177 12 6 0 -0.110568 10.438700 5.111384 13 6 0 -0.053999 9.196426 4.179094 14 6 0 -1.351653 8.342117 4.377332 15 6 0 -1.365907 7.116378 3.454369 16 6 0 -1.473553 7.894171 5.808172 17 6 0 -2.183211 7.277921 8.052648 18 6 0 -0.863215 7.031636 7.771603 19 6 0 2.980869 4.684905 11.265097 20 6 0 0.124510 6.436284 8.682369 21 6 0 -0.109843 6.366561 10.063973 22 6 0 0.820460 5.791100 10.913779 23 6 0 2.016713 5.277021 10.391875 24 6 0 2.266429 5.348593 9.014410 25 6 0 1.326446 5.923438 8.173222 26 6 0 0.067773 9.647529 2.727446 27 6 0 1.184456 9.289982 1.969986 28 6 0 1.297013 9.716447 0.655300 29 6 0 0.330568 10.498859 0.042114 30 6 0 -0.788109 10.862855 0.785097 31 6 0 -0.898399 10.436319 2.098821 32 1 0 3.991817 11.872388 6.110067 33 1 0 0.826377 12.616673 3.511537 34 1 0 0.907645 7.989445 5.327673 35 1 0 -2.211413 8.975230 4.141368 36 1 0 -2.733404 7.070025 8.959114 37 1 0 -1.019837 6.780951 10.485378 38 1 0 0.631566 5.744512 11.980850 39 1 0 3.191768 4.951529 8.610887 40 1 0 1.515263 5.972361 7.106721 41 1 0 1.959306 8.679500 2.416379 42 1 0 0.452556 10.813419 -0.988215 43 1 0 -1.576566 11.472911 0.358251 44 1 0 -0.940311 11.089424 4.830623 45 1 0 -0.256494 10.114574 6.143209 46 1 0 -0.483925 6.497376 3.634078 47 1 0 -2.259252 6.513441 3.636410 48 1 0 -1.368447 7.423868 2.405821 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.922309 0.000000 3 F 8.717428 5.423033 0.000000 4 O 4.641381 4.246343 4.794273 0.000000 5 N 5.444027 3.892380 5.611240 2.848131 0.000000 6 N 5.927716 5.193826 6.211648 3.089305 1.350393 7 N 7.630551 5.341980 5.674076 4.503487 2.192111 8 N 2.556170 5.270353 7.410441 2.765481 4.379393 9 N 9.349873 12.701486 13.154006 9.019396 10.173800 10 C 7.209807 5.856602 6.195760 4.069353 2.082660 11 C 6.598132 4.033528 5.268348 3.814063 1.346097 12 C 4.088445 3.016569 5.831955 2.422651 1.445700 13 C 4.036671 2.886882 4.882177 1.403391 2.499969 14 C 2.848277 3.008266 5.879265 2.439416 3.847988 15 C 3.715980 3.810019 5.598588 2.961013 5.058047 16 C 1.737810 4.232023 7.163095 2.934550 4.264952 17 C 1.714949 6.342574 9.528587 4.981528 5.922412 18 C 2.543481 6.357045 8.779955 4.077637 5.341395 19 C 8.189727 11.584496 12.253438 7.984469 9.173459 20 C 3.983259 7.641687 9.478468 4.755267 6.053144 21 C 4.700010 8.732642 10.835067 6.077790 7.046576 22 C 6.074502 9.958743 11.631948 6.965158 7.957450 23 C 6.765347 10.226373 11.213896 6.770570 8.005416 24 C 6.297211 9.317508 9.909047 5.613792 7.145470 25 C 4.981831 7.997572 8.971087 4.475632 6.121663 26 C 5.266552 2.375434 3.626658 2.358708 3.021610 27 C 6.424698 3.624940 2.348326 2.648796 3.667111 28 C 7.594729 4.078909 1.344125 4.034505 4.686435 29 C 7.841753 3.617567 2.352329 4.948074 5.160813 30 C 6.928440 2.343892 3.609727 4.798660 4.721753 31 C 5.608106 1.354903 4.068389 3.687030 3.689119 32 H 7.994290 6.931704 6.843301 4.793951 3.124786 33 H 6.784954 3.429434 5.072188 4.303356 2.136391 34 H 4.107355 4.782621 5.739358 0.977393 3.235256 35 H 2.844261 2.291432 6.230103 3.356929 4.116600 36 H 2.449199 7.253079 10.608338 6.045402 6.846034 37 H 4.424270 8.742973 11.364876 6.579654 7.295953 38 H 6.771313 10.820891 12.680479 7.986259 8.805321 39 H 7.122522 9.757394 9.747627 5.801846 7.474006 40 H 4.925765 7.377874 7.961517 3.627815 5.625395 41 H 6.561853 4.514052 2.590116 2.249196 3.779840 42 H 8.875266 4.505111 2.596590 5.992300 6.130325 43 H 7.369726 2.555279 4.509679 5.768241 5.451841 44 H 4.154738 2.315661 6.152689 3.361341 2.072819 45 H 3.493935 3.843439 6.773106 2.724634 2.043143 46 H 4.209977 4.652465 5.472924 2.626607 5.185003 47 H 3.464772 4.390637 6.573842 3.943764 5.962005 48 H 4.611185 3.469975 4.882253 3.361990 5.264102 6 7 8 9 10 6 N 0.000000 7 N 2.262876 0.000000 8 N 4.441573 6.435651 0.000000 9 N 9.183849 11.271779 7.633103 0.000000 10 C 1.321727 1.358182 5.736818 9.957029 0.000000 11 C 2.203814 1.321808 5.670647 11.346437 2.086681 12 C 2.433194 3.602927 3.376504 10.051515 3.472307 13 C 3.300470 4.419445 2.972269 10.015775 4.295618 14 C 4.609963 5.902242 2.478146 10.052634 5.731077 15 C 5.742540 6.941947 3.172654 10.365054 6.789777 16 C 4.708981 6.432062 1.304747 8.894476 5.982424 17 C 6.024094 8.037140 2.306654 7.760794 7.340249 18 C 5.238469 7.367699 1.378609 6.862937 6.544661 19 C 8.249265 10.395415 6.487260 1.163064 9.107416 20 C 5.628113 7.868425 2.462858 5.393499 6.850910 21 C 6.538047 8.792309 3.732574 4.832375 7.715846 22 C 7.264155 9.515887 4.877801 3.510128 8.333808 23 C 7.193538 9.404979 5.090139 2.592299 8.170805 24 C 6.373722 8.543783 4.252006 3.511433 7.354035 25 C 5.539902 7.737826 2.871014 4.834140 6.654085 26 C 4.033759 4.385129 4.429253 11.351386 4.667874 27 C 4.410498 4.499249 5.185513 11.517948 4.796490 28 C 5.498619 5.081120 6.535057 12.831770 5.648375 29 C 6.191078 5.538900 7.210539 13.923299 6.322354 30 C 5.929513 5.442143 6.691983 13.795936 6.224788 31 C 4.919703 4.885082 5.366958 12.576426 5.447210 32 H 2.100819 2.150900 6.355510 9.658660 1.081856 33 H 3.232641 2.148794 6.166629 12.291531 3.146614 34 H 3.247197 5.033968 1.916718 8.167364 4.388975 35 H 5.086244 6.135697 3.322264 10.948821 6.145619 36 H 6.893209 8.925600 3.350541 7.716919 8.192981 37 H 6.903088 9.111480 4.073285 5.635858 8.104746 38 H 8.093180 10.325036 5.836140 3.492078 9.130531 39 H 6.636664 8.693804 4.891987 3.494869 7.497375 40 H 5.132478 7.224738 2.524709 5.648324 6.224345 41 H 4.199321 4.564550 4.928017 10.709427 4.598693 42 H 7.139656 6.266659 8.283675 14.924774 7.149323 43 H 6.725914 6.112020 7.453353 14.709296 6.993321 44 H 3.260678 3.958120 4.089053 10.982965 4.117751 45 H 2.519285 4.186327 2.765973 9.227456 3.748315 46 H 5.644309 6.975027 2.990953 9.638835 6.676212 47 H 6.640194 7.930153 3.470089 10.544169 7.749320 48 H 6.089318 6.953958 4.179880 11.327724 6.994902 11 12 13 14 15 11 C 0.000000 12 C 2.524565 0.000000 13 C 3.388763 1.554224 0.000000 14 C 4.798775 2.544560 1.566221 0.000000 15 C 5.898191 3.919107 2.563772 1.534438 0.000000 16 C 5.452666 2.969489 2.522874 1.504266 2.481318 17 C 7.212938 4.789301 4.818571 3.915603 4.673141 18 C 6.675768 4.387633 4.271682 3.671104 4.347228 19 C 10.383872 8.973924 8.931723 8.921168 9.263584 20 C 7.392171 5.369034 5.284859 4.934025 5.478673 21 C 8.379505 6.411743 6.530165 6.146771 6.769549 22 C 9.260313 7.492314 7.597164 7.345127 7.885389 23 C 9.265064 7.684519 7.632053 7.544231 7.934377 24 C 8.381296 6.840534 6.600795 6.599560 6.872626 25 C 7.403708 5.641582 5.345197 5.237461 5.562323 26 C 3.317129 2.518118 1.524994 2.537912 2.998430 27 C 3.741877 3.586785 2.534301 3.622929 3.665011 28 C 4.408537 4.728596 3.809564 4.770507 4.656855 29 C 4.714795 5.088784 4.354173 5.125965 5.095359 30 C 4.378859 4.399515 3.851639 4.424461 4.636265 31 C 3.683395 3.113876 2.564738 3.127737 3.616364 32 H 3.131471 4.458967 5.220925 6.634595 7.640521 33 H 1.081069 2.860235 3.594271 4.874961 5.921369 34 H 4.394280 2.661276 1.923745 2.476278 3.072548 35 H 4.912051 2.737924 2.169051 1.093480 2.154571 36 H 8.130971 5.747370 5.877872 4.951785 5.672249 37 H 8.619796 6.563970 6.821772 6.313126 7.047507 38 H 10.096185 8.353186 8.558803 8.276122 8.864130 39 H 8.632731 7.298012 6.942258 7.075432 7.214475 40 H 6.856718 5.154888 4.629058 4.613514 4.790573 41 H 4.029722 3.826515 2.725394 3.862851 3.818091 42 H 5.547657 6.136990 5.438046 6.176699 6.059000 43 H 5.024641 5.080455 4.701004 5.099556 5.348804 44 H 2.722205 1.091211 2.189402 2.814671 4.226145 45 H 3.300998 1.091336 2.177555 2.731171 4.177300 46 H 6.082132 4.225620 2.786888 2.169895 1.092406 47 H 6.849155 4.711693 3.515118 2.171810 1.093040 48 H 5.881388 4.241644 2.830941 2.174930 1.092708 16 17 18 19 20 16 C 0.000000 17 C 2.433321 0.000000 18 C 2.229695 1.371871 0.000000 19 C 7.740755 6.611451 5.699880 0.000000 20 C 3.597256 2.535839 1.469538 4.230437 0.000000 21 C 4.722832 3.029003 2.502969 3.717952 1.403073 22 C 5.979349 4.406670 3.774514 2.452440 2.424829 23 C 6.327856 5.207201 4.270654 1.429236 2.801202 24 C 5.545033 4.944349 3.764555 2.452855 2.425106 25 C 4.161399 3.763888 2.486768 3.718974 1.402459 26 C 3.865337 6.248180 5.757878 10.295885 6.765828 27 C 4.872881 7.237979 6.553766 10.527722 7.370425 28 C 6.127709 8.531068 7.906742 11.862528 8.750318 29 C 6.579261 8.992340 8.555218 12.914391 9.549920 30 C 5.874879 8.222856 7.968385 12.735881 9.099138 31 C 4.533498 6.861070 6.616159 11.495569 7.771083 32 H 6.766654 7.938118 7.054425 8.902599 7.150107 33 H 5.732907 7.627684 7.224646 11.299224 8.088716 34 H 2.431061 4.181524 3.166408 7.104312 3.778835 35 H 2.119283 4.263773 4.332874 9.803784 5.702935 36 H 3.492116 1.080562 2.215685 6.607516 2.940390 37 H 4.829221 2.742005 2.729825 4.583341 2.163138 38 H 6.866914 5.070018 4.648529 2.674751 3.408171 39 H 6.187048 5.883377 4.634019 2.675892 3.408471 40 H 3.783200 4.034597 2.687246 4.593216 2.152228 41 H 4.889327 7.133891 6.273796 9.762182 6.903704 42 H 7.643480 10.059037 9.631592 13.931788 10.620128 43 H 6.520708 8.784629 8.671308 13.631087 9.876852 44 H 3.383724 5.143325 5.012080 9.889184 6.133637 45 H 2.554147 3.924894 3.538967 8.136066 4.485790 46 H 2.767144 4.797977 4.189082 8.574514 5.085191 47 H 2.690779 4.482562 4.395141 9.433942 5.581216 48 H 3.436310 5.707171 5.403770 10.242326 6.526814 21 22 23 24 25 21 C 0.000000 22 C 1.385203 0.000000 23 C 2.411816 1.402741 0.000000 24 C 2.790074 2.427806 1.401745 0.000000 25 C 2.415414 2.790016 2.411793 1.386223 0.000000 26 C 8.038715 9.080453 9.035662 7.927223 6.716367 27 C 8.702542 9.610728 9.366148 8.144270 7.059314 28 C 10.085837 10.994173 10.725081 9.481173 8.420625 29 C 10.849309 11.857321 11.714445 10.524965 9.383025 30 C 10.333163 11.441171 11.461185 10.366238 9.135293 31 C 8.979332 10.111183 10.192693 9.150217 7.887609 32 H 7.922823 8.373483 8.107637 7.346569 6.837457 33 H 9.103561 10.068846 10.130470 9.229320 8.171949 34 H 5.108970 6.003740 5.850933 4.734176 3.541317 35 H 6.804337 8.074434 8.403727 7.546529 6.171363 36 H 2.932345 4.252800 5.275536 5.288167 4.291232 37 H 1.085076 2.133078 3.389864 3.874911 3.403885 38 H 2.147336 1.084662 2.159171 3.410175 3.874649 39 H 3.874843 3.410468 2.158384 1.084778 2.148391 40 H 3.397309 3.874184 3.395171 2.143039 1.084191 41 H 8.253288 9.046858 8.671142 7.397519 6.413862 42 H 11.926513 12.923486 12.751656 11.541533 10.421493 43 H 11.064680 12.224887 12.327786 11.278518 10.014884 44 H 7.098103 8.256956 8.570620 7.793869 6.557329 45 H 5.426003 6.527679 6.827924 6.109297 4.918564 46 H 6.442096 7.429286 7.308234 6.150783 4.920435 47 H 6.779019 7.935143 8.090050 7.124713 5.812744 48 H 7.832578 8.935468 8.935621 7.822566 6.540386 26 27 28 29 30 26 C 0.000000 27 C 1.395910 0.000000 28 C 2.410304 1.386701 0.000000 29 C 2.829280 2.430473 1.386428 0.000000 30 C 2.445868 2.787276 2.383030 1.391386 0.000000 31 C 1.396728 2.380961 2.724299 2.396730 1.385629 32 H 5.638283 5.629420 6.454806 7.218821 7.226490 33 H 3.163240 3.683948 4.097669 4.094857 3.621591 34 H 3.196218 3.611383 4.996520 5.879397 5.636228 35 H 2.765113 4.043006 5.001112 5.058359 4.105299 36 H 7.302316 8.314190 9.602142 10.032831 9.218692 37 H 8.341803 9.146915 10.517384 11.167282 10.526685 38 H 10.058673 10.634540 12.020282 12.854098 12.391844 39 H 8.150254 8.182484 9.464983 10.601094 10.584242 40 H 5.897469 6.123895 7.462348 8.473568 8.317775 41 H 2.147496 1.082750 2.148322 3.405875 3.869937 42 H 3.913246 3.406977 2.148860 1.084163 2.164793 43 H 3.413056 3.871190 3.380956 2.164689 1.084449 44 H 2.742016 3.991976 4.931937 4.989360 4.054723 45 H 3.462761 4.491334 5.717432 6.141308 5.436166 46 H 3.324127 3.653949 4.733632 5.438517 5.221745 47 H 4.007964 4.727079 5.638554 5.959001 5.404781 48 H 2.666616 3.192122 3.927457 4.234303 3.845799 31 32 33 34 35 31 C 0.000000 32 H 6.485877 0.000000 33 H 3.118423 4.162490 0.000000 34 H 4.435592 5.020110 4.971538 0.000000 35 H 2.833864 7.123858 4.783823 3.479599 0.000000 36 H 7.858931 8.741187 8.550639 5.223977 5.207010 37 H 9.149361 8.377515 9.278934 5.637159 6.817710 38 H 11.045739 9.127335 10.908428 7.027141 8.943017 39 H 9.445602 7.402194 9.505413 5.022514 8.084623 40 H 7.129639 6.475875 7.585960 2.757324 5.630155 41 H 3.369531 5.288570 4.240782 3.171404 4.523045 42 H 3.390734 8.002087 4.862020 6.933425 6.065335 43 H 2.136356 8.015601 4.126201 6.557514 4.577490 44 H 2.809101 5.155181 2.682101 3.643058 2.561365 45 H 4.107631 4.597734 3.789301 2.556656 3.021122 46 H 4.247832 7.419807 6.259209 2.651603 3.062893 47 H 4.427762 8.597276 6.840039 3.881777 2.513499 48 H 3.064320 7.889435 5.745004 3.746690 2.475770 36 37 38 39 40 36 H 0.000000 37 H 2.312868 0.000000 38 H 4.712844 2.457188 0.000000 39 H 6.302138 4.959649 4.305822 0.000000 40 H 4.763129 4.300683 4.958828 2.472909 0.000000 41 H 8.210927 8.808435 10.092381 7.334075 5.433699 42 H 11.095616 12.250391 13.925607 11.576174 9.491742 43 H 9.731317 11.175112 13.144399 11.548655 9.238901 44 H 6.034500 7.109537 9.064471 8.308924 6.115128 45 H 4.830495 5.527221 7.346030 6.681091 4.607104 46 H 5.808966 6.878076 8.454569 6.377224 4.041243 47 H 5.372688 6.965348 8.864409 7.543116 5.155850 48 H 6.703280 8.112590 9.924791 8.087698 5.702729 41 42 43 44 45 41 H 0.000000 42 H 4.291290 0.000000 43 H 4.953930 2.522942 0.000000 44 H 4.477063 5.989586 4.533651 0.000000 45 H 4.567107 7.200579 6.087151 1.772235 0.000000 46 H 3.494829 6.393029 6.056472 4.767275 4.408127 47 H 4.896583 6.872473 5.984040 4.909722 4.823198 48 H 3.556776 5.130749 4.542092 4.415797 4.737552 46 47 48 46 H 0.000000 47 H 1.775401 0.000000 48 H 1.774650 1.771091 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2295882 0.0722157 0.0655256 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2351578784 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-53453.chk" B after Tr= -0.000014 -0.000007 0.000011 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40649283. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 2923. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 3149 1661. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2923. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2902 847. Error on total polarization charges = 0.00935 SCF Done: E(RAPF) = -1794.20712089 A.U. after 3 cycles NFock= 3 Conv=0.84D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000174 0.000000311 -0.000000065 2 9 0.000000340 0.000000750 0.000000551 3 9 0.000000015 0.000000692 0.000000058 4 8 0.000000002 -0.000000036 0.000000060 5 7 0.000000312 0.000000040 0.000000477 6 7 0.000000443 -0.000000333 0.000000243 7 7 0.000000620 -0.000000115 0.000000702 8 7 -0.000000285 -0.000000013 -0.000000102 9 7 -0.000000431 -0.000001672 -0.000000850 10 6 0.000000462 -0.000000446 0.000000633 11 6 0.000000486 -0.000000071 0.000000635 12 6 0.000000188 0.000000011 0.000000362 13 6 0.000000051 0.000000398 0.000000028 14 6 -0.000000026 0.000000530 -0.000000022 15 6 -0.000000195 0.000000576 -0.000000224 16 6 0.000000178 0.000000081 -0.000000048 17 6 -0.000000092 -0.000000136 -0.000000102 18 6 -0.000000104 -0.000000252 -0.000000378 19 6 -0.000000577 -0.000001286 -0.000000924 20 6 -0.000000217 -0.000000559 -0.000000292 21 6 -0.000000165 -0.000000749 -0.000000368 22 6 -0.000000020 -0.000001135 -0.000000561 23 6 -0.000000333 -0.000001134 -0.000000582 24 6 -0.000000392 -0.000000934 -0.000000453 25 6 -0.000000246 -0.000000680 -0.000000469 26 6 -0.000000008 0.000000548 0.000000180 27 6 0.000000008 0.000000539 0.000000095 28 6 0.000000031 0.000000671 0.000000331 29 6 0.000000150 0.000000989 0.000000275 30 6 0.000000222 0.000001005 0.000000394 31 6 0.000000192 0.000000705 0.000000567 32 1 0.000000485 -0.000000603 0.000000497 33 1 0.000000512 0.000000294 0.000000687 34 1 -0.000000089 -0.000000041 -0.000000107 35 1 -0.000000010 0.000000625 0.000000101 36 1 -0.000000091 -0.000000197 -0.000000145 37 1 -0.000000130 -0.000000666 -0.000000279 38 1 -0.000000219 -0.000001187 -0.000000534 39 1 -0.000000470 -0.000000974 -0.000000713 40 1 -0.000000350 -0.000000466 -0.000000498 41 1 -0.000000079 0.000000350 -0.000000064 42 1 0.000000153 0.000001143 0.000000384 43 1 0.000000258 0.000001196 0.000000580 44 1 0.000000321 0.000000338 0.000000403 45 1 0.000000234 -0.000000059 0.000000298 46 1 -0.000000367 0.000000453 -0.000000348 47 1 -0.000000358 0.000000699 -0.000000277 48 1 -0.000000234 0.000000803 -0.000000136 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001672 RMS 0.000000500 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000375 RMS 0.000000063 Search for a local minimum. Step number 224 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 224 DE= 1.00D-11 DEPred=-1.14D-11 R=-8.77D-01 Trust test=-8.77D-01 RLast= 6.70D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 -1 0 0 ITU= -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 -1 -1 ITU= 0 0 -1 0 -1 -1 -1 0 -1 0 0 0 -1 -1 0 -1 -1 0 0 -1 ITU= 0 0 -1 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 0 0 -1 ITU= 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 -1 -1 0 Eigenvalues --- 0.00222 0.00286 0.00302 0.00402 0.00504 Eigenvalues --- 0.00813 0.00948 0.01268 0.01473 0.01637 Eigenvalues --- 0.01795 0.01929 0.02049 0.02068 0.02079 Eigenvalues --- 0.02129 0.02143 0.02154 0.02175 0.02186 Eigenvalues --- 0.02195 0.02202 0.02213 0.02229 0.02234 Eigenvalues --- 0.02255 0.02268 0.02290 0.02305 0.02413 Eigenvalues --- 0.02476 0.02502 0.03123 0.04586 0.04694 Eigenvalues --- 0.04884 0.05088 0.05497 0.05563 0.05582 Eigenvalues --- 0.05801 0.06104 0.06284 0.06627 0.07318 Eigenvalues --- 0.07400 0.08459 0.08638 0.09900 0.12600 Eigenvalues --- 0.15078 0.15507 0.15784 0.15944 0.15959 Eigenvalues --- 0.15994 0.16001 0.16002 0.16011 0.16021 Eigenvalues --- 0.16026 0.16121 0.16191 0.16967 0.18637 Eigenvalues --- 0.19119 0.19349 0.20690 0.21998 0.22062 Eigenvalues --- 0.22355 0.22818 0.23015 0.23409 0.23760 Eigenvalues --- 0.23982 0.24477 0.24678 0.24852 0.24981 Eigenvalues --- 0.25087 0.25173 0.25808 0.26404 0.26583 Eigenvalues --- 0.27226 0.28521 0.29405 0.30088 0.31096 Eigenvalues --- 0.32188 0.33623 0.34445 0.34502 0.34532 Eigenvalues --- 0.34671 0.34741 0.34816 0.34997 0.35354 Eigenvalues --- 0.35415 0.35439 0.35466 0.35496 0.35577 Eigenvalues --- 0.35686 0.35982 0.36126 0.36543 0.37110 Eigenvalues --- 0.39627 0.40892 0.41299 0.42137 0.42340 Eigenvalues --- 0.42872 0.44216 0.45320 0.45568 0.46570 Eigenvalues --- 0.46785 0.46879 0.47225 0.47366 0.47549 Eigenvalues --- 0.47935 0.48504 0.49181 0.51298 0.51475 Eigenvalues --- 0.52637 0.53756 0.54057 0.56218 0.59269 Eigenvalues --- 0.65091 0.67583 1.26679 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 224 223 222 221 220 219 218 217 216 215 RFO step: Lambda=-5.56228228D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.21648123D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002531 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28399 0.00000 0.00000 0.00000 0.00000 3.28399 R2 3.24078 0.00000 0.00000 0.00000 0.00000 3.24078 R3 2.56039 -0.00000 0.00000 -0.00000 -0.00000 2.56039 R4 2.54003 0.00000 0.00000 0.00000 0.00000 2.54003 R5 2.65202 0.00000 0.00000 0.00000 0.00000 2.65202 R6 1.84701 -0.00000 0.00000 0.00000 0.00000 1.84701 R7 2.55187 0.00000 0.00000 0.00000 0.00000 2.55187 R8 2.54375 -0.00000 0.00000 -0.00000 -0.00000 2.54375 R9 2.73198 0.00000 0.00000 0.00000 0.00000 2.73198 R10 2.49770 -0.00000 0.00000 -0.00000 -0.00000 2.49770 R11 2.56659 0.00000 0.00000 0.00000 0.00000 2.56659 R12 2.49785 0.00000 0.00000 0.00000 0.00000 2.49786 R13 2.46561 -0.00000 0.00000 -0.00000 -0.00000 2.46561 R14 2.60519 -0.00000 0.00000 -0.00000 -0.00000 2.60519 R15 2.19787 0.00000 0.00000 -0.00000 -0.00000 2.19787 R16 2.04441 -0.00000 0.00000 -0.00000 -0.00000 2.04441 R17 2.04293 0.00000 0.00000 0.00000 0.00000 2.04293 R18 2.93706 -0.00000 0.00000 -0.00000 -0.00000 2.93706 R19 2.06209 0.00000 0.00000 0.00000 0.00000 2.06209 R20 2.06233 0.00000 0.00000 -0.00000 -0.00000 2.06233 R21 2.95973 -0.00000 0.00000 -0.00000 -0.00000 2.95973 R22 2.88182 -0.00000 0.00000 -0.00000 -0.00000 2.88182 R23 2.89967 -0.00000 0.00000 -0.00000 -0.00000 2.89967 R24 2.84265 0.00000 0.00000 -0.00000 -0.00000 2.84265 R25 2.06638 0.00000 0.00000 0.00000 0.00000 2.06638 R26 2.06435 -0.00000 0.00000 -0.00000 -0.00000 2.06435 R27 2.06555 0.00000 0.00000 0.00000 0.00000 2.06555 R28 2.06492 -0.00000 0.00000 -0.00000 -0.00000 2.06492 R29 2.59246 -0.00000 0.00000 -0.00000 -0.00000 2.59246 R30 2.04197 0.00000 0.00000 0.00000 0.00000 2.04197 R31 2.77702 0.00000 0.00000 0.00000 0.00000 2.77702 R32 2.70086 -0.00000 0.00000 -0.00000 -0.00000 2.70086 R33 2.65142 -0.00000 0.00000 -0.00000 -0.00000 2.65142 R34 2.65026 -0.00000 0.00000 0.00000 0.00000 2.65026 R35 2.61765 0.00000 0.00000 0.00000 0.00000 2.61766 R36 2.05050 0.00000 0.00000 0.00000 0.00000 2.05050 R37 2.65080 -0.00000 0.00000 -0.00000 -0.00000 2.65080 R38 2.04971 -0.00000 0.00000 -0.00000 -0.00000 2.04971 R39 2.64891 -0.00000 0.00000 -0.00000 -0.00000 2.64891 R40 2.61958 -0.00000 0.00000 -0.00000 -0.00000 2.61958 R41 2.04993 -0.00000 0.00000 -0.00000 -0.00000 2.04993 R42 2.04882 0.00000 0.00000 0.00000 0.00000 2.04882 R43 2.63789 -0.00000 0.00000 0.00000 0.00000 2.63789 R44 2.63943 -0.00000 0.00000 -0.00000 -0.00000 2.63943 R45 2.62049 -0.00000 0.00000 -0.00000 -0.00000 2.62049 R46 2.04610 -0.00000 0.00000 -0.00000 -0.00000 2.04610 R47 2.61997 0.00000 0.00000 0.00000 0.00000 2.61997 R48 2.62934 0.00000 0.00000 -0.00000 -0.00000 2.62934 R49 2.04877 0.00000 0.00000 0.00000 0.00000 2.04877 R50 2.61846 0.00000 0.00000 0.00000 0.00000 2.61846 R51 2.04931 0.00000 0.00000 0.00000 0.00000 2.04931 A1 1.56409 -0.00000 0.00000 -0.00000 -0.00000 1.56409 A2 1.85758 -0.00000 0.00000 0.00000 0.00000 1.85758 A3 1.91338 -0.00000 0.00000 -0.00000 -0.00000 1.91338 A4 2.11061 0.00000 0.00000 0.00000 0.00000 2.11061 A5 2.25878 0.00000 0.00000 0.00000 0.00000 2.25878 A6 1.78733 0.00000 0.00000 0.00000 0.00000 1.78734 A7 1.78476 -0.00000 0.00000 -0.00000 -0.00000 1.78476 A8 1.96107 0.00000 0.00000 -0.00000 -0.00000 1.96107 A9 2.01072 -0.00000 0.00000 -0.00000 -0.00000 2.01072 A10 2.12132 0.00000 0.00000 0.00000 0.00000 2.12132 A11 2.15113 -0.00000 0.00000 -0.00000 -0.00000 2.15113 A12 1.92858 0.00000 0.00000 0.00000 0.00000 1.92858 A13 2.14607 -0.00000 0.00000 -0.00000 -0.00000 2.14607 A14 2.20848 -0.00000 0.00000 -0.00000 -0.00000 2.20848 A15 1.96939 0.00000 0.00000 0.00000 0.00000 1.96939 A16 1.89858 -0.00000 0.00000 -0.00000 -0.00000 1.89858 A17 1.85784 -0.00000 0.00000 0.00000 0.00000 1.85784 A18 1.92835 -0.00000 0.00000 -0.00000 -0.00000 1.92835 A19 1.91199 -0.00000 0.00000 0.00000 0.00000 1.91199 A20 1.89515 0.00000 0.00000 0.00000 0.00000 1.89515 A21 1.91794 0.00000 0.00000 0.00000 0.00000 1.91794 A22 1.92584 0.00000 0.00000 -0.00000 -0.00000 1.92584 A23 1.87164 0.00000 0.00000 0.00000 0.00000 1.87165 A24 1.90699 -0.00000 0.00000 -0.00000 -0.00000 1.90699 A25 1.91502 -0.00000 0.00000 -0.00000 -0.00000 1.91502 A26 1.92623 -0.00000 0.00000 -0.00000 -0.00000 1.92623 A27 1.94689 0.00000 0.00000 0.00000 0.00000 1.94689 A28 1.92833 -0.00000 0.00000 -0.00000 -0.00000 1.92833 A29 1.88421 -0.00000 0.00000 0.00000 0.00000 1.88421 A30 1.91082 0.00000 0.00000 0.00000 0.00000 1.91082 A31 1.90224 -0.00000 0.00000 -0.00000 -0.00000 1.90224 A32 1.89015 0.00000 0.00000 0.00000 0.00000 1.89015 A33 1.92431 0.00000 0.00000 0.00000 0.00000 1.92431 A34 1.92629 -0.00000 0.00000 -0.00000 -0.00000 1.92629 A35 1.93096 -0.00000 0.00000 -0.00000 -0.00000 1.93095 A36 1.89643 0.00000 0.00000 0.00000 0.00000 1.89643 A37 1.89567 0.00000 0.00000 0.00000 0.00000 1.89567 A38 1.88930 0.00000 0.00000 0.00000 0.00000 1.88930 A39 1.98177 -0.00000 0.00000 0.00000 0.00000 1.98177 A40 2.14274 -0.00000 0.00000 -0.00000 -0.00000 2.14274 A41 2.15838 0.00000 0.00000 0.00000 0.00000 2.15838 A42 1.92822 -0.00000 0.00000 -0.00000 -0.00000 1.92822 A43 2.10590 0.00000 0.00000 0.00000 0.00000 2.10590 A44 2.24879 -0.00000 0.00000 -0.00000 -0.00000 2.24879 A45 1.98955 0.00000 0.00000 0.00000 0.00000 1.98955 A46 2.08860 0.00000 0.00000 0.00000 0.00000 2.08860 A47 2.20493 -0.00000 0.00000 -0.00000 -0.00000 2.20493 A48 2.11548 0.00000 0.00000 0.00000 0.00000 2.11548 A49 2.09345 -0.00000 0.00000 -0.00000 -0.00000 2.09345 A50 2.07426 -0.00000 0.00000 0.00000 0.00000 2.07426 A51 2.10897 -0.00000 0.00000 -0.00000 -0.00000 2.10897 A52 2.09847 -0.00000 0.00000 -0.00000 -0.00000 2.09847 A53 2.07560 0.00000 0.00000 0.00000 0.00000 2.07560 A54 2.09063 0.00000 0.00000 -0.00000 -0.00000 2.09063 A55 2.09951 -0.00000 0.00000 0.00000 0.00000 2.09951 A56 2.09301 -0.00000 0.00000 0.00000 0.00000 2.09301 A57 2.09417 -0.00000 0.00000 -0.00000 -0.00000 2.09417 A58 2.09597 -0.00000 0.00000 -0.00000 -0.00000 2.09597 A59 2.09304 0.00000 0.00000 0.00000 0.00000 2.09304 A60 2.09057 0.00000 0.00000 -0.00000 -0.00000 2.09057 A61 2.09303 0.00000 0.00000 -0.00000 -0.00000 2.09303 A62 2.09958 -0.00000 0.00000 0.00000 0.00000 2.09958 A63 2.10886 -0.00000 0.00000 -0.00000 -0.00000 2.10886 A64 2.08274 -0.00000 0.00000 -0.00000 -0.00000 2.08274 A65 2.09156 0.00000 0.00000 0.00000 0.00000 2.09156 A66 2.09976 0.00000 0.00000 0.00000 0.00000 2.09976 A67 2.14152 -0.00000 0.00000 -0.00000 -0.00000 2.14152 A68 2.04182 0.00000 0.00000 0.00000 0.00000 2.04182 A69 2.09510 -0.00000 0.00000 -0.00000 -0.00000 2.09510 A70 2.08655 0.00000 0.00000 0.00000 0.00000 2.08655 A71 2.10154 -0.00000 0.00000 -0.00000 -0.00000 2.10154 A72 2.07013 0.00000 0.00000 0.00000 0.00000 2.07013 A73 2.07623 -0.00000 0.00000 -0.00000 -0.00000 2.07623 A74 2.13682 0.00000 0.00000 0.00000 0.00000 2.13682 A75 2.06226 -0.00000 0.00000 -0.00000 -0.00000 2.06226 A76 2.10090 0.00000 0.00000 0.00000 0.00000 2.10090 A77 2.12003 0.00000 0.00000 0.00000 0.00000 2.12003 A78 2.08259 -0.00000 0.00000 -0.00000 -0.00000 2.08259 A79 2.11945 0.00000 0.00000 0.00000 0.00000 2.11945 A80 2.08114 0.00000 0.00000 -0.00000 -0.00000 2.08114 A81 2.08334 -0.00000 0.00000 -0.00000 -0.00000 2.08334 A82 2.05206 0.00000 0.00000 0.00000 0.00000 2.05206 A83 2.14778 0.00000 0.00000 0.00000 0.00000 2.14778 A84 3.14103 -0.00000 0.00000 0.00000 0.00000 3.14103 A85 3.14245 0.00000 0.00000 0.00000 0.00000 3.14245 D1 0.00082 0.00000 0.00000 0.00000 0.00000 0.00082 D2 3.11686 0.00000 0.00000 0.00000 0.00000 3.11687 D3 0.00676 -0.00000 0.00000 -0.00000 -0.00000 0.00676 D4 -3.11186 -0.00000 0.00000 0.00000 0.00000 -3.11186 D5 1.27053 -0.00000 0.00000 0.00000 0.00000 1.27053 D6 -0.83348 0.00000 0.00000 0.00000 0.00000 -0.83348 D7 -2.93207 -0.00000 0.00000 0.00000 0.00000 -2.93207 D8 0.00186 0.00000 0.00000 0.00000 0.00000 0.00187 D9 3.11518 0.00000 0.00000 0.00000 0.00000 3.11518 D10 -0.00285 -0.00000 0.00000 -0.00000 -0.00000 -0.00285 D11 -3.13384 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-0.00000 0.01275 D103 0.00008 -0.00000 0.00000 -0.00000 -0.00000 0.00008 D104 3.14111 -0.00000 0.00000 -0.00000 -0.00000 3.14111 D105 -0.01083 0.00000 0.00000 0.00000 0.00000 -0.01083 D106 3.12856 0.00000 0.00000 0.00000 0.00000 3.12856 D107 -3.13886 0.00000 0.00000 0.00000 0.00000 -3.13885 D108 0.00054 0.00000 0.00000 0.00000 0.00000 0.00054 D109 3.14109 -0.00000 0.00000 0.00000 0.00000 3.14109 D110 -0.00063 -0.00000 0.00000 0.00000 0.00000 -0.00063 D111 0.00006 -0.00000 0.00000 -0.00000 -0.00000 0.00006 D112 3.14153 0.00000 0.00000 -0.00000 -0.00000 3.14153 D113 -3.14116 0.00000 0.00000 0.00000 0.00000 -3.14116 D114 0.00016 0.00000 0.00000 0.00000 0.00000 0.00016 D115 0.00055 0.00000 0.00000 0.00000 0.00000 0.00055 D116 -3.14131 0.00000 0.00000 0.00000 0.00000 -3.14131 D117 0.00006 -0.00000 0.00000 -0.00000 -0.00000 0.00006 D118 -3.14080 -0.00000 0.00000 -0.00000 -0.00000 -3.14080 D119 -3.14126 0.00000 0.00000 -0.00000 -0.00000 -3.14126 D120 0.00106 -0.00000 0.00000 -0.00000 -0.00000 0.00106 D121 3.13882 -0.00000 0.00000 -0.00000 -0.00000 3.13881 D122 -0.00061 -0.00000 0.00000 -0.00000 -0.00000 -0.00061 D123 -0.00349 -0.00000 0.00000 -0.00000 -0.00000 -0.00349 D124 3.14026 -0.00000 0.00000 -0.00000 -0.00000 3.14026 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000163 0.000006 NO RMS Displacement 0.000025 0.000004 NO Predicted change in Energy=-1.392746D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964999 7.977812 6.696178 2 9 0 -2.000558 10.814025 2.790444 3 9 0 2.384598 9.355887 -0.047430 4 8 0 1.084291 8.430113 4.473326 5 7 0 1.112225 11.209736 5.093617 6 7 0 2.117099 10.937285 5.953593 7 7 0 2.694585 12.634686 4.573033 8 7 0 -0.488041 7.380425 6.491696 9 7 0 3.764716 4.202448 11.976108 10 6 0 3.038840 11.816513 5.601012 11 6 0 1.474407 12.219255 4.280184 12 6 0 -0.110574 10.438701 5.111381 13 6 0 -0.053997 9.196426 4.179092 14 6 0 -1.351647 8.342112 4.377328 15 6 0 -1.365894 7.116372 3.454367 16 6 0 -1.473547 7.894168 5.808169 17 6 0 -2.183204 7.277929 8.052648 18 6 0 -0.863210 7.031638 7.771602 19 6 0 2.980862 4.684890 11.265094 20 6 0 0.124513 6.436283 8.682368 21 6 0 -0.109821 6.366601 10.063977 22 6 0 0.820479 5.791136 10.913783 23 6 0 2.016709 5.277012 10.391873 24 6 0 2.266407 5.348543 9.014403 25 6 0 1.326427 5.923393 8.173215 26 6 0 0.067776 9.647530 2.727444 27 6 0 1.184461 9.289989 1.969985 28 6 0 1.297016 9.716454 0.655299 29 6 0 0.330566 10.498860 0.042113 30 6 0 -0.788113 10.862851 0.785095 31 6 0 -0.898400 10.436315 2.098820 32 1 0 3.991798 11.872408 6.110089 33 1 0 0.826369 12.616680 3.511541 34 1 0 0.907650 7.989449 5.327674 35 1 0 -2.211409 8.975220 4.141361 36 1 0 -2.733396 7.070035 8.959116 37 1 0 -1.019796 6.781029 10.485385 38 1 0 0.631602 5.744580 11.980858 39 1 0 3.191729 4.951443 8.610875 40 1 0 1.515229 5.972286 7.106709 41 1 0 1.959314 8.679510 2.416377 42 1 0 0.452553 10.813421 -0.988217 43 1 0 -1.576573 11.472902 0.358250 44 1 0 -0.940318 11.089422 4.830612 45 1 0 -0.256507 10.114576 6.143205 46 1 0 -0.483911 6.497372 3.634080 47 1 0 -2.259238 6.513433 3.636405 48 1 0 -1.368430 7.423861 2.405818 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.922297 0.000000 3 F 8.717427 5.423033 0.000000 4 O 4.641378 4.246341 4.794277 0.000000 5 N 5.444014 3.892378 5.611244 2.848131 0.000000 6 N 5.927700 5.193823 6.211656 3.089304 1.350393 7 N 7.630537 5.341984 5.674090 4.503490 2.192111 8 N 2.556170 5.270349 7.410444 2.765482 4.379395 9 N 9.349872 12.701486 13.154016 9.019400 10.173814 10 C 7.209791 5.856603 6.195774 4.069355 2.082660 11 C 6.598120 4.033532 5.268355 3.814065 1.346097 12 C 4.088434 3.016563 5.831955 2.422652 1.445700 13 C 4.036667 2.886879 4.882178 1.403391 2.499969 14 C 2.848277 3.008262 5.879265 2.439416 3.847987 15 C 3.715987 3.810017 5.598589 2.961013 5.058048 16 C 1.737811 4.232017 7.163096 2.934549 4.264949 17 C 1.714949 6.342564 9.528589 4.981526 5.922400 18 C 2.543481 6.357038 8.779958 4.077636 5.341391 19 C 8.189725 11.584495 12.253447 7.984473 9.173471 20 C 3.983259 7.641682 9.478473 4.755267 6.053145 21 C 4.700012 8.732625 10.835060 6.077777 7.046548 22 C 6.074503 9.958729 11.631944 6.965148 7.957429 23 C 6.765346 10.226371 11.213903 6.770573 8.005425 24 C 6.297209 9.317518 9.909067 5.613810 7.145508 25 C 4.981829 7.997582 8.971106 4.475651 6.121701 26 C 5.266548 2.375434 3.626658 2.358709 3.021612 27 C 6.424697 3.624939 2.348326 2.648799 3.667114 28 C 7.594726 4.078909 1.344125 4.034508 4.686438 29 C 7.841748 3.617567 2.352329 4.948077 5.160817 30 C 6.928433 2.343893 3.609727 4.798661 4.721755 31 C 5.608099 1.354903 4.068389 3.687029 3.689120 32 H 7.994273 6.931705 6.843319 4.793953 3.124786 33 H 6.784945 3.429441 5.072191 4.303358 2.136391 34 H 4.107353 4.782618 5.739362 0.977393 3.235257 35 H 2.844259 2.291427 6.230101 3.356930 4.116600 36 H 2.449201 7.253069 10.608339 6.045399 6.846021 37 H 4.424273 8.742943 11.364858 6.579629 7.295897 38 H 6.771315 10.820870 12.680468 7.986242 8.805284 39 H 7.122519 9.757414 9.747659 5.801876 7.474068 40 H 4.925761 7.377895 7.961550 3.627855 5.625464 41 H 6.561855 4.514052 2.590116 2.249201 3.779844 42 H 8.875261 4.505112 2.596590 5.992303 6.130329 43 H 7.369716 2.555279 4.509679 5.768242 5.451843 44 H 4.154730 2.315651 6.152683 3.361341 2.072819 45 H 3.493919 3.843429 6.773109 2.724637 2.043143 46 H 4.209982 4.652465 5.472931 2.626609 5.185005 47 H 3.464783 4.390633 6.573843 3.943765 5.962004 48 H 4.611192 3.469976 4.882250 3.361989 5.264101 6 7 8 9 10 6 N 0.000000 7 N 2.262875 0.000000 8 N 4.441573 6.435653 0.000000 9 N 9.183864 11.271794 7.633103 0.000000 10 C 1.321727 1.358182 5.736819 9.957044 0.000000 11 C 2.203814 1.321808 5.670649 11.346451 2.086681 12 C 2.433195 3.602928 3.376507 10.051527 3.472307 13 C 3.300470 4.419448 2.972271 10.015780 4.295620 14 C 4.609961 5.902244 2.478146 10.052634 5.731077 15 C 5.742539 6.941951 3.172651 10.365046 6.789779 16 C 4.708976 6.432060 1.304747 8.894474 5.982419 17 C 6.024079 8.037126 2.306655 7.760791 7.340232 18 C 5.238462 7.367693 1.378609 6.862936 6.544653 19 C 8.249278 10.395427 6.487259 1.163064 9.107428 20 C 5.628110 7.868424 2.462858 5.393498 6.850907 21 C 6.538010 8.792272 3.732571 4.832375 7.715806 22 C 7.264128 9.515858 4.877798 3.510128 8.333776 23 C 7.193546 9.404987 5.090138 2.592299 8.170813 24 C 6.373766 8.543827 4.252009 3.511433 7.354083 25 C 5.539945 7.737869 2.871018 4.834139 6.654130 26 C 4.033762 4.385137 4.429254 11.351390 4.667880 27 C 4.410503 4.499259 5.185515 11.517955 4.796500 28 C 5.498626 5.081133 6.535058 12.831778 5.648387 29 C 6.191084 5.538914 7.210539 13.923305 6.322367 30 C 5.929517 5.442155 6.691982 13.795941 6.224797 31 C 4.919704 4.885090 5.366956 12.576429 5.447216 32 H 2.100819 2.150900 6.355509 9.658677 1.081856 33 H 3.232641 2.148794 6.166633 12.291544 3.146614 34 H 3.247196 5.033970 1.916718 8.167367 4.388976 35 H 5.086243 6.135699 3.322265 10.948821 6.145620 36 H 6.893191 8.925583 3.350540 7.716914 8.192962 37 H 6.903022 9.111412 4.073277 5.635858 8.104673 38 H 8.093133 10.324986 5.836137 3.492077 9.130476 39 H 6.636738 8.693880 4.891992 3.494868 7.497456 40 H 5.132557 7.224816 2.524716 5.648324 6.224428 41 H 4.199326 4.564559 4.928021 10.709436 4.598702 42 H 7.139663 6.266675 8.283675 14.924782 7.149337 43 H 6.725918 6.112031 7.453351 14.709300 6.993330 44 H 3.260679 3.958119 4.089060 10.982980 4.117751 45 H 2.519287 4.186327 2.765978 9.227473 3.748316 46 H 5.644309 6.975033 2.990948 9.638825 6.676216 47 H 6.640193 7.930156 3.470086 10.544161 7.749321 48 H 6.089316 6.953963 4.179877 11.327716 6.994904 11 12 13 14 15 11 C 0.000000 12 C 2.524565 0.000000 13 C 3.388765 1.554223 0.000000 14 C 4.798777 2.544559 1.566221 0.000000 15 C 5.898194 3.919106 2.563772 1.534438 0.000000 16 C 5.452664 2.969487 2.522874 1.504266 2.481318 17 C 7.212927 4.789293 4.818568 3.915603 4.673145 18 C 6.675764 4.387632 4.271681 3.671104 4.347227 19 C 10.383884 8.973935 8.931728 8.921168 9.263577 20 C 7.392171 5.369037 5.284860 4.934025 5.478671 21 C 8.379475 6.411724 6.530153 6.146767 6.769551 22 C 9.260289 7.492302 7.597155 7.345124 7.885389 23 C 9.265073 7.684528 7.632056 7.544231 7.934371 24 C 8.381335 6.840565 6.600812 6.599563 6.872615 25 C 7.403746 5.641614 5.345216 5.237465 5.562312 26 C 3.317135 2.518117 1.524993 2.537912 2.998430 27 C 3.741883 3.586785 2.534302 3.622929 3.665012 28 C 4.408544 4.728595 3.809564 4.770507 4.656855 29 C 4.714804 5.088782 4.354173 5.125963 5.095359 30 C 4.378866 4.399512 3.851637 4.424459 4.636264 31 C 3.683401 3.113872 2.564737 3.127734 3.616363 32 H 3.131471 4.458968 5.220927 6.634595 7.640524 33 H 1.081070 2.860235 3.594274 4.874964 5.921374 34 H 4.394281 2.661278 1.923746 2.476277 3.072547 35 H 4.912054 2.737923 2.169051 1.093480 2.154570 36 H 8.130958 5.747362 5.877869 4.951786 5.672254 37 H 8.619737 6.563929 6.821748 6.313118 7.047514 38 H 10.096144 8.353162 8.558787 8.276117 8.864133 39 H 8.632796 7.298059 6.942285 7.075438 7.214459 40 H 6.856787 5.154943 4.629092 4.613521 4.790554 41 H 4.029727 3.826517 2.725396 3.862853 3.818093 42 H 5.547666 6.136988 5.438046 6.176697 6.058999 43 H 5.024648 5.080451 4.701002 5.099552 5.348802 44 H 2.722203 1.091212 2.189401 2.814671 4.226144 45 H 3.300997 1.091336 2.177555 2.731168 4.177298 46 H 6.082138 4.225621 2.786890 2.169896 1.092406 47 H 6.849158 4.711692 3.515118 2.171809 1.093040 48 H 5.881392 4.241642 2.830940 2.174929 1.092708 16 17 18 19 20 16 C 0.000000 17 C 2.433321 0.000000 18 C 2.229695 1.371871 0.000000 19 C 7.740754 6.611448 5.699878 0.000000 20 C 3.597255 2.535838 1.469538 4.230436 0.000000 21 C 4.722829 3.029006 2.502969 3.717951 1.403073 22 C 5.979347 4.406672 3.774514 2.452439 2.424829 23 C 6.327855 5.207199 4.270653 1.429236 2.801201 24 C 5.545034 4.944345 3.764555 2.452854 2.425105 25 C 4.161400 3.763883 2.486768 3.718974 1.402459 26 C 3.865335 6.248177 5.757877 10.295889 6.765829 27 C 4.872882 7.237980 6.553767 10.527728 7.370428 28 C 6.127708 8.531067 7.906743 11.862535 8.750321 29 C 6.579259 8.992337 8.555217 12.914397 9.549921 30 C 5.874876 8.222850 7.968381 12.735885 9.099137 31 C 4.533495 6.861064 6.616156 11.495571 7.771082 32 H 6.766650 7.938100 7.054416 8.902612 7.150102 33 H 5.732908 7.627676 7.224645 11.299235 8.088717 34 H 2.431060 4.181522 3.166406 7.104314 3.778835 35 H 2.119283 4.263773 4.332874 9.803785 5.702936 36 H 3.492117 1.080562 2.215684 6.607511 2.940387 37 H 4.829215 2.742013 2.729825 4.583341 2.163138 38 H 6.866912 5.070022 4.648529 2.674750 3.408171 39 H 6.187051 5.883372 4.634018 2.675891 3.408471 40 H 3.783203 4.034590 2.687245 4.593216 2.152228 41 H 4.889330 7.133894 6.273799 9.762190 6.903709 42 H 7.643478 10.059034 9.631591 13.931794 10.620130 43 H 6.520703 8.784621 8.671303 13.631089 9.876850 44 H 3.383725 5.143322 5.012083 9.889198 6.133644 45 H 2.554143 3.924883 3.538965 8.136080 4.485796 46 H 2.767143 4.797980 4.189081 8.574505 5.085187 47 H 2.690780 4.482570 4.395143 9.433935 5.581215 48 H 3.436310 5.707175 5.403769 10.242318 6.526812 21 22 23 24 25 21 C 0.000000 22 C 1.385203 0.000000 23 C 2.411816 1.402740 0.000000 24 C 2.790074 2.427806 1.401745 0.000000 25 C 2.415414 2.790016 2.411793 1.386223 0.000000 26 C 8.038703 9.080444 9.035665 7.927239 6.716384 27 C 8.702533 9.610722 9.366153 8.144288 7.059333 28 C 10.085828 10.994166 10.725087 9.481191 8.420643 29 C 10.849298 11.857314 11.714449 10.524982 9.383041 30 C 10.333150 11.441161 11.461187 10.366252 9.135307 31 C 8.979318 10.111172 10.192694 9.150231 7.887623 32 H 7.922779 8.373446 8.107645 7.346621 6.837505 33 H 9.103535 10.068826 10.130479 9.229356 8.171985 34 H 5.108958 6.003731 5.850935 4.734193 3.541336 35 H 6.804333 8.074431 8.403728 7.546534 6.171368 36 H 2.932351 4.252803 5.275531 5.288159 4.291223 37 H 1.085076 2.133079 3.389864 3.874912 3.403885 38 H 2.147336 1.084662 2.159170 3.410175 3.874649 39 H 3.874844 3.410468 2.158383 1.084778 2.148391 40 H 3.397309 3.874184 3.395172 2.143040 1.084191 41 H 8.253282 9.046853 8.671149 7.397540 6.413884 42 H 11.926503 12.923479 12.751661 11.541549 10.421509 43 H 11.064665 12.224876 12.327787 11.278531 10.014896 44 H 7.098089 8.256948 8.570633 7.793900 6.557360 45 H 5.425983 6.527668 6.827937 6.109333 4.918601 46 H 6.442098 7.429285 7.308225 6.150768 4.920419 47 H 6.779029 7.935149 8.090044 7.124696 5.812726 48 H 7.832579 8.935467 8.935615 7.822556 6.540377 26 27 28 29 30 26 C 0.000000 27 C 1.395910 0.000000 28 C 2.410304 1.386701 0.000000 29 C 2.829280 2.430473 1.386428 0.000000 30 C 2.445868 2.787276 2.383030 1.391386 0.000000 31 C 1.396727 2.380961 2.724299 2.396730 1.385629 32 H 5.638290 5.629431 6.454821 7.218835 7.226500 33 H 3.163246 3.683952 4.097674 4.094864 3.621598 34 H 3.196219 3.611385 4.996523 5.879399 5.636228 35 H 2.765112 4.043005 5.001110 5.058355 4.105294 36 H 7.302313 8.314190 9.602142 10.032828 9.218687 37 H 8.341779 9.146894 10.517363 11.167259 10.526659 38 H 10.058657 10.634527 12.020268 12.854083 12.391827 39 H 8.150281 8.182514 9.465013 10.601122 10.584267 40 H 5.897500 6.123928 7.462379 8.473596 8.317801 41 H 2.147497 1.082750 2.148322 3.405875 3.869937 42 H 3.913246 3.406977 2.148860 1.084163 2.164793 43 H 3.413056 3.871190 3.380956 2.164690 1.084449 44 H 2.742010 3.991971 4.931931 4.989352 4.054714 45 H 3.462760 4.491335 5.717433 6.141307 5.436162 46 H 3.324130 3.653954 4.733637 5.438520 5.221748 47 H 4.007963 4.727080 5.638553 5.958998 5.404777 48 H 2.666614 3.192120 3.927455 4.234301 3.845797 31 32 33 34 35 31 C 0.000000 32 H 6.485883 0.000000 33 H 3.118430 4.162490 0.000000 34 H 4.435591 5.020111 4.971540 0.000000 35 H 2.833860 7.123859 4.783827 3.479599 0.000000 36 H 7.858925 8.741165 8.550629 5.223974 5.207011 37 H 9.149334 8.377436 9.278881 5.637136 6.817701 38 H 11.045721 9.127274 10.908392 7.027126 8.943012 39 H 9.445626 7.402284 9.505472 5.022540 8.084630 40 H 7.129665 6.475963 7.586022 2.757366 5.630163 41 H 3.369531 5.288581 4.240784 3.171409 4.523046 42 H 3.390734 8.002103 4.862027 6.933427 6.065331 43 H 2.136356 8.015610 4.126210 6.557514 4.577484 44 H 2.809092 5.155181 2.682098 3.643060 2.561365 45 H 4.107626 4.597734 3.789300 2.556661 3.021118 46 H 4.247834 7.419812 6.259215 2.651602 3.062893 47 H 4.427759 8.597278 6.840043 3.881777 2.513497 48 H 3.064319 7.889438 5.745009 3.746688 2.475770 36 37 38 39 40 36 H 0.000000 37 H 2.312887 0.000000 38 H 4.712851 2.457190 0.000000 39 H 6.302127 4.959649 4.305822 0.000000 40 H 4.763117 4.300682 4.958828 2.472911 0.000000 41 H 8.210930 8.808417 10.092370 7.334108 5.433737 42 H 11.095613 12.250368 13.925592 11.576202 9.491770 43 H 9.731309 11.175085 13.144380 11.548678 9.238925 44 H 6.034496 7.109502 9.064451 8.308970 6.115179 45 H 4.830483 5.527176 7.346006 6.681143 4.607164 46 H 5.808970 6.878082 8.454571 6.377204 4.041217 47 H 5.372698 6.965368 8.864422 7.543090 5.155818 48 H 6.703286 8.112594 9.924792 8.087684 5.702713 41 42 43 44 45 41 H 0.000000 42 H 4.291289 0.000000 43 H 4.953930 2.522943 0.000000 44 H 4.477060 5.989577 4.533641 0.000000 45 H 4.567113 7.200578 6.087144 1.772236 0.000000 46 H 3.494836 6.393032 6.056473 4.767276 4.408127 47 H 4.896585 6.872469 5.984035 4.909721 4.823195 48 H 3.556775 5.130747 4.542091 4.415795 4.737550 46 47 48 46 H 0.000000 47 H 1.775401 0.000000 48 H 1.774650 1.771091 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2295883 0.0722156 0.0655257 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2349766249 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-53453.chk" B after Tr= 0.000016 0.000008 -0.000012 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40649283. Iteration 1 A*A^-1 deviation from unit magnitude is 4.11D-15 for 1879. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 3087 755. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 1879. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 2945 913. Error on total polarization charges = 0.00935 SCF Done: E(RAPF) = -1794.20712089 A.U. after 4 cycles NFock= 4 Conv=0.26D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000092 0.000000182 0.000000058 2 9 0.000000153 0.000000873 0.000000408 3 9 -0.000000078 0.000000698 0.000000149 4 8 -0.000000087 0.000000188 -0.000000129 5 7 0.000000461 -0.000000153 0.000000491 6 7 0.000000232 -0.000000329 0.000000507 7 7 0.000000516 -0.000000214 0.000000625 8 7 0.000000010 -0.000000126 -0.000000253 9 7 -0.000000424 -0.000001653 -0.000000849 10 6 0.000000469 -0.000000405 0.000000417 11 6 0.000000475 0.000000162 0.000000618 12 6 0.000000375 0.000000273 0.000000340 13 6 0.000000083 0.000000135 0.000000268 14 6 -0.000000082 0.000000316 0.000000039 15 6 -0.000000324 0.000000630 -0.000000187 16 6 -0.000000346 0.000000315 -0.000000097 17 6 -0.000000120 -0.000000080 -0.000000208 18 6 -0.000000200 -0.000000228 -0.000000104 19 6 -0.000000303 -0.000001483 -0.000000677 20 6 -0.000000213 -0.000000529 -0.000000451 21 6 -0.000000205 -0.000000778 -0.000000358 22 6 -0.000000445 -0.000000964 -0.000000454 23 6 -0.000000268 -0.000001146 -0.000000615 24 6 -0.000000326 -0.000000890 -0.000000746 25 6 -0.000000340 -0.000000573 -0.000000522 26 6 0.000000155 0.000000512 0.000000258 27 6 0.000000073 0.000000449 0.000000109 28 6 0.000000042 0.000000803 -0.000000012 29 6 0.000000120 0.000000943 0.000000469 30 6 0.000000221 0.000000975 0.000000502 31 6 0.000000169 0.000000873 0.000000102 32 1 0.000000503 -0.000000665 0.000000507 33 1 0.000000553 0.000000269 0.000000757 34 1 -0.000000072 -0.000000079 -0.000000118 35 1 0.000000075 0.000000580 0.000000195 36 1 -0.000000144 -0.000000182 -0.000000217 37 1 -0.000000102 -0.000000749 -0.000000274 38 1 -0.000000236 -0.000001224 -0.000000488 39 1 -0.000000390 -0.000000959 -0.000000723 40 1 -0.000000286 -0.000000461 -0.000000478 41 1 -0.000000041 0.000000274 0.000000051 42 1 0.000000159 0.000001129 0.000000435 43 1 0.000000314 0.000001170 0.000000583 44 1 0.000000369 0.000000243 0.000000588 45 1 0.000000252 -0.000000015 0.000000301 46 1 -0.000000296 0.000000432 -0.000000332 47 1 -0.000000304 0.000000690 -0.000000309 48 1 -0.000000239 0.000000775 -0.000000174 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001653 RMS 0.000000500 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000413 RMS 0.000000065 Search for a local minimum. Step number 225 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 225 DE= -2.91D-11 DEPred=-1.39D-11 R= 2.09D+00 Trust test= 2.09D+00 RLast= 7.59D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 -1 0 ITU= 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 -1 ITU= -1 0 0 -1 0 -1 -1 -1 0 -1 0 0 0 -1 -1 0 -1 -1 0 0 ITU= -1 0 0 -1 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 0 0 ITU= -1 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 -1 -1 Eigenvalues --- 0.00222 0.00286 0.00302 0.00402 0.00504 Eigenvalues --- 0.00813 0.00948 0.01268 0.01473 0.01637 Eigenvalues --- 0.01795 0.01929 0.02049 0.02068 0.02079 Eigenvalues --- 0.02129 0.02143 0.02154 0.02175 0.02186 Eigenvalues --- 0.02195 0.02202 0.02213 0.02229 0.02234 Eigenvalues --- 0.02255 0.02268 0.02290 0.02305 0.02413 Eigenvalues --- 0.02476 0.02502 0.03123 0.04586 0.04694 Eigenvalues --- 0.04884 0.05088 0.05497 0.05563 0.05582 Eigenvalues --- 0.05801 0.06104 0.06284 0.06627 0.07318 Eigenvalues --- 0.07400 0.08459 0.08638 0.09900 0.12600 Eigenvalues --- 0.15078 0.15507 0.15784 0.15944 0.15959 Eigenvalues --- 0.15994 0.16001 0.16002 0.16011 0.16021 Eigenvalues --- 0.16026 0.16121 0.16191 0.16967 0.18637 Eigenvalues --- 0.19119 0.19349 0.20690 0.21998 0.22062 Eigenvalues --- 0.22355 0.22818 0.23015 0.23409 0.23760 Eigenvalues --- 0.23982 0.24477 0.24678 0.24852 0.24981 Eigenvalues --- 0.25087 0.25173 0.25808 0.26404 0.26583 Eigenvalues --- 0.27226 0.28521 0.29405 0.30088 0.31096 Eigenvalues --- 0.32188 0.33623 0.34445 0.34502 0.34532 Eigenvalues --- 0.34671 0.34741 0.34816 0.34997 0.35354 Eigenvalues --- 0.35415 0.35439 0.35466 0.35496 0.35577 Eigenvalues --- 0.35686 0.35982 0.36126 0.36543 0.37110 Eigenvalues --- 0.39627 0.40892 0.41299 0.42137 0.42340 Eigenvalues --- 0.42872 0.44216 0.45320 0.45568 0.46570 Eigenvalues --- 0.46785 0.46879 0.47225 0.47366 0.47549 Eigenvalues --- 0.47935 0.48504 0.49181 0.51298 0.51475 Eigenvalues --- 0.52637 0.53756 0.54057 0.56218 0.59269 Eigenvalues --- 0.65091 0.67583 1.26679 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 225 224 223 222 221 220 219 218 217 216 RFO step: Lambda=-5.92036703D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.21648127D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002594 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28399 -0.00000 0.00000 -0.00000 -0.00000 3.28399 R2 3.24078 -0.00000 0.00000 -0.00000 -0.00000 3.24078 R3 2.56039 0.00000 0.00000 0.00000 0.00000 2.56040 R4 2.54003 -0.00000 0.00000 -0.00000 -0.00000 2.54003 R5 2.65202 -0.00000 0.00000 -0.00000 -0.00000 2.65202 R6 1.84701 0.00000 0.00000 -0.00000 -0.00000 1.84701 R7 2.55187 -0.00000 0.00000 -0.00000 -0.00000 2.55187 R8 2.54375 0.00000 0.00000 0.00000 0.00000 2.54375 R9 2.73198 -0.00000 0.00000 -0.00000 -0.00000 2.73198 R10 2.49770 0.00000 0.00000 0.00000 0.00000 2.49770 R11 2.56659 0.00000 0.00000 -0.00000 -0.00000 2.56659 R12 2.49786 -0.00000 0.00000 -0.00000 -0.00000 2.49785 R13 2.46561 0.00000 0.00000 0.00000 0.00000 2.46561 R14 2.60519 0.00000 0.00000 0.00000 0.00000 2.60519 R15 2.19787 0.00000 0.00000 0.00000 0.00000 2.19787 R16 2.04441 0.00000 0.00000 0.00000 0.00000 2.04441 R17 2.04293 -0.00000 0.00000 -0.00000 -0.00000 2.04293 R18 2.93706 0.00000 0.00000 0.00000 0.00000 2.93706 R19 2.06209 -0.00000 0.00000 -0.00000 -0.00000 2.06209 R20 2.06233 -0.00000 0.00000 -0.00000 -0.00000 2.06233 R21 2.95973 0.00000 0.00000 0.00000 0.00000 2.95973 R22 2.88182 0.00000 0.00000 0.00000 0.00000 2.88182 R23 2.89967 0.00000 0.00000 0.00000 0.00000 2.89967 R24 2.84265 -0.00000 0.00000 0.00000 0.00000 2.84265 R25 2.06638 -0.00000 0.00000 -0.00000 -0.00000 2.06638 R26 2.06435 0.00000 0.00000 0.00000 0.00000 2.06435 R27 2.06555 -0.00000 0.00000 -0.00000 -0.00000 2.06555 R28 2.06492 0.00000 0.00000 0.00000 0.00000 2.06492 R29 2.59246 -0.00000 0.00000 0.00000 0.00000 2.59246 R30 2.04197 -0.00000 0.00000 -0.00000 -0.00000 2.04197 R31 2.77702 -0.00000 0.00000 -0.00000 -0.00000 2.77702 R32 2.70086 0.00000 0.00000 0.00000 0.00000 2.70086 R33 2.65142 0.00000 0.00000 0.00000 0.00000 2.65142 R34 2.65026 0.00000 0.00000 -0.00000 -0.00000 2.65026 R35 2.61766 -0.00000 0.00000 -0.00000 -0.00000 2.61765 R36 2.05050 -0.00000 0.00000 -0.00000 -0.00000 2.05050 R37 2.65080 0.00000 0.00000 0.00000 0.00000 2.65080 R38 2.04971 0.00000 0.00000 0.00000 0.00000 2.04971 R39 2.64891 0.00000 0.00000 0.00000 0.00000 2.64891 R40 2.61958 0.00000 0.00000 0.00000 0.00000 2.61958 R41 2.04993 0.00000 0.00000 0.00000 0.00000 2.04993 R42 2.04882 -0.00000 0.00000 -0.00000 -0.00000 2.04882 R43 2.63789 0.00000 0.00000 0.00000 0.00000 2.63789 R44 2.63943 0.00000 0.00000 0.00000 0.00000 2.63943 R45 2.62049 0.00000 0.00000 0.00000 0.00000 2.62049 R46 2.04610 0.00000 0.00000 0.00000 0.00000 2.04610 R47 2.61997 -0.00000 0.00000 -0.00000 -0.00000 2.61997 R48 2.62934 -0.00000 0.00000 -0.00000 -0.00000 2.62934 R49 2.04877 -0.00000 0.00000 -0.00000 -0.00000 2.04877 R50 2.61846 -0.00000 0.00000 -0.00000 -0.00000 2.61846 R51 2.04931 -0.00000 0.00000 -0.00000 -0.00000 2.04931 A1 1.56409 0.00000 0.00000 0.00000 0.00000 1.56409 A2 1.85758 0.00000 0.00000 -0.00000 -0.00000 1.85758 A3 1.91338 0.00000 0.00000 0.00000 0.00000 1.91338 A4 2.11061 -0.00000 0.00000 -0.00000 -0.00000 2.11061 A5 2.25878 -0.00000 0.00000 -0.00000 -0.00000 2.25878 A6 1.78734 -0.00000 0.00000 -0.00000 -0.00000 1.78733 A7 1.78476 -0.00000 0.00000 0.00000 0.00000 1.78476 A8 1.96107 -0.00000 0.00000 0.00000 0.00000 1.96107 A9 2.01072 0.00000 0.00000 0.00000 0.00000 2.01072 A10 2.12132 -0.00000 0.00000 -0.00000 -0.00000 2.12132 A11 2.15113 0.00000 0.00000 0.00000 0.00000 2.15113 A12 1.92858 -0.00000 0.00000 -0.00000 -0.00000 1.92858 A13 2.14607 0.00000 0.00000 0.00000 0.00000 2.14607 A14 2.20848 0.00000 0.00000 0.00000 0.00000 2.20848 A15 1.96939 -0.00000 0.00000 -0.00000 -0.00000 1.96939 A16 1.89858 0.00000 0.00000 0.00000 0.00000 1.89858 A17 1.85784 0.00000 0.00000 -0.00000 -0.00000 1.85784 A18 1.92835 0.00000 0.00000 0.00000 0.00000 1.92835 A19 1.91199 0.00000 0.00000 -0.00000 -0.00000 1.91199 A20 1.89515 -0.00000 0.00000 -0.00000 -0.00000 1.89515 A21 1.91794 -0.00000 0.00000 -0.00000 -0.00000 1.91794 A22 1.92584 -0.00000 0.00000 0.00000 0.00000 1.92584 A23 1.87165 -0.00000 0.00000 -0.00000 -0.00000 1.87164 A24 1.90699 0.00000 0.00000 0.00000 0.00000 1.90699 A25 1.91502 0.00000 0.00000 0.00000 0.00000 1.91502 A26 1.92623 0.00000 0.00000 0.00000 0.00000 1.92623 A27 1.94689 -0.00000 0.00000 -0.00000 -0.00000 1.94689 A28 1.92833 0.00000 0.00000 0.00000 0.00000 1.92833 A29 1.88421 0.00000 0.00000 -0.00000 -0.00000 1.88421 A30 1.91082 -0.00000 0.00000 -0.00000 -0.00000 1.91082 A31 1.90224 0.00000 0.00000 0.00000 0.00000 1.90224 A32 1.89015 -0.00000 0.00000 -0.00000 -0.00000 1.89015 A33 1.92431 -0.00000 0.00000 -0.00000 -0.00000 1.92431 A34 1.92629 0.00000 0.00000 0.00000 0.00000 1.92629 A35 1.93095 0.00000 0.00000 0.00000 0.00000 1.93096 A36 1.89643 -0.00000 0.00000 -0.00000 -0.00000 1.89643 A37 1.89567 -0.00000 0.00000 -0.00000 -0.00000 1.89567 A38 1.88930 -0.00000 0.00000 -0.00000 -0.00000 1.88930 A39 1.98177 -0.00000 0.00000 -0.00000 -0.00000 1.98177 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0.00106 D121 3.13881 0.00000 0.00000 0.00000 0.00000 3.13882 D122 -0.00061 0.00000 0.00000 0.00000 0.00000 -0.00061 D123 -0.00349 0.00000 0.00000 0.00000 0.00000 -0.00349 D124 3.14026 0.00000 0.00000 0.00000 0.00000 3.14026 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000167 0.000006 NO RMS Displacement 0.000026 0.000004 NO Predicted change in Energy=-1.471745D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965006 7.977807 6.696180 2 9 0 -2.000555 10.814035 2.790444 3 9 0 2.384593 9.355874 -0.047429 4 8 0 1.084285 8.430108 4.473324 5 7 0 1.112234 11.209731 5.093614 6 7 0 2.117111 10.937277 5.953586 7 7 0 2.694599 12.634670 4.573017 8 7 0 -0.488046 7.380429 6.491699 9 7 0 3.764726 4.202469 11.976110 10 6 0 3.038855 11.816498 5.600996 11 6 0 1.474417 12.219245 4.280176 12 6 0 -0.110568 10.438700 5.111384 13 6 0 -0.054000 9.196426 4.179094 14 6 0 -1.351653 8.342117 4.377332 15 6 0 -1.365908 7.116378 3.454369 16 6 0 -1.473553 7.894172 5.808172 17 6 0 -2.183211 7.277921 8.052648 18 6 0 -0.863215 7.031636 7.771603 19 6 0 2.980869 4.684905 11.265096 20 6 0 0.124510 6.436284 8.682369 21 6 0 -0.109844 6.366559 10.063973 22 6 0 0.820459 5.791099 10.913778 23 6 0 2.016713 5.277022 10.391875 24 6 0 2.266430 5.348594 9.014410 25 6 0 1.326446 5.923440 8.173222 26 6 0 0.067773 9.647529 2.727446 27 6 0 1.184456 9.289982 1.969986 28 6 0 1.297014 9.716447 0.655300 29 6 0 0.330568 10.498859 0.042114 30 6 0 -0.788109 10.862855 0.785097 31 6 0 -0.898399 10.436319 2.098821 32 1 0 3.991817 11.872388 6.110067 33 1 0 0.826377 12.616672 3.511537 34 1 0 0.907644 7.989445 5.327673 35 1 0 -2.211413 8.975230 4.141368 36 1 0 -2.733404 7.070025 8.959114 37 1 0 -1.019838 6.780949 10.485378 38 1 0 0.631566 5.744510 11.980850 39 1 0 3.191769 4.951531 8.610886 40 1 0 1.515264 5.972363 7.106721 41 1 0 1.959306 8.679499 2.416379 42 1 0 0.452557 10.813419 -0.988215 43 1 0 -1.576565 11.472911 0.358251 44 1 0 -0.940311 11.089424 4.830623 45 1 0 -0.256494 10.114574 6.143209 46 1 0 -0.483926 6.497377 3.634078 47 1 0 -2.259253 6.513441 3.636411 48 1 0 -1.368447 7.423869 2.405821 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.922309 0.000000 3 F 8.717428 5.423034 0.000000 4 O 4.641381 4.246344 4.794273 0.000000 5 N 5.444027 3.892380 5.611240 2.848131 0.000000 6 N 5.927716 5.193826 6.211648 3.089305 1.350393 7 N 7.630552 5.341980 5.674075 4.503487 2.192111 8 N 2.556170 5.270353 7.410441 2.765481 4.379393 9 N 9.349873 12.701486 13.154005 9.019396 10.173799 10 C 7.209807 5.856602 6.195760 4.069352 2.082660 11 C 6.598132 4.033528 5.268348 3.814063 1.346097 12 C 4.088446 3.016570 5.831955 2.422651 1.445700 13 C 4.036671 2.886882 4.882177 1.403391 2.499969 14 C 2.848277 3.008267 5.879265 2.439416 3.847988 15 C 3.715980 3.810018 5.598588 2.961013 5.058047 16 C 1.737810 4.232023 7.163095 2.934550 4.264953 17 C 1.714949 6.342575 9.528587 4.981528 5.922412 18 C 2.543481 6.357046 8.779955 4.077637 5.341395 19 C 8.189727 11.584496 12.253437 7.984469 9.173458 20 C 3.983259 7.641687 9.478468 4.755266 6.053144 21 C 4.700010 8.732643 10.835067 6.077790 7.046577 22 C 6.074502 9.958743 11.631948 6.965158 7.957450 23 C 6.765347 10.226373 11.213895 6.770570 8.005416 24 C 6.297211 9.317508 9.909046 5.613791 7.145469 25 C 4.981831 7.997572 8.971086 4.475631 6.121662 26 C 5.266552 2.375434 3.626658 2.358708 3.021610 27 C 6.424698 3.624940 2.348326 2.648796 3.667111 28 C 7.594729 4.078909 1.344125 4.034505 4.686435 29 C 7.841754 3.617567 2.352329 4.948074 5.160813 30 C 6.928441 2.343892 3.609727 4.798660 4.721753 31 C 5.608107 1.354903 4.068389 3.687030 3.689119 32 H 7.994290 6.931704 6.843301 4.793951 3.124786 33 H 6.784955 3.429435 5.072187 4.303356 2.136391 34 H 4.107355 4.782621 5.739358 0.977393 3.235256 35 H 2.844261 2.291432 6.230103 3.356929 4.116600 36 H 2.449199 7.253080 10.608337 6.045402 6.846034 37 H 4.424270 8.742974 11.364876 6.579654 7.295955 38 H 6.771313 10.820892 12.680479 7.986259 8.805322 39 H 7.122522 9.757394 9.747625 5.801845 7.474004 40 H 4.925766 7.377874 7.961516 3.627813 5.625394 41 H 6.561853 4.514052 2.590116 2.249195 3.779840 42 H 8.875267 4.505111 2.596590 5.992300 6.130325 43 H 7.369727 2.555279 4.509679 5.768241 5.451841 44 H 4.154738 2.315661 6.152689 3.361341 2.072819 45 H 3.493935 3.843439 6.773106 2.724634 2.043143 46 H 4.209977 4.652465 5.472924 2.626607 5.185003 47 H 3.464772 4.390637 6.573842 3.943764 5.962005 48 H 4.611185 3.469975 4.882253 3.361991 5.264102 6 7 8 9 10 6 N 0.000000 7 N 2.262876 0.000000 8 N 4.441573 6.435651 0.000000 9 N 9.183849 11.271778 7.633103 0.000000 10 C 1.321727 1.358182 5.736818 9.957028 0.000000 11 C 2.203814 1.321808 5.670647 11.346436 2.086681 12 C 2.433194 3.602927 3.376504 10.051515 3.472307 13 C 3.300470 4.419445 2.972269 10.015774 4.295618 14 C 4.609963 5.902242 2.478146 10.052634 5.731077 15 C 5.742540 6.941947 3.172655 10.365054 6.789777 16 C 4.708981 6.432062 1.304747 8.894476 5.982424 17 C 6.024094 8.037140 2.306654 7.760794 7.340248 18 C 5.238469 7.367699 1.378609 6.862937 6.544661 19 C 8.249265 10.395414 6.487260 1.163064 9.107415 20 C 5.628112 7.868425 2.462858 5.393499 6.850910 21 C 6.538048 8.792309 3.732574 4.832375 7.715847 22 C 7.264156 9.515887 4.877801 3.510128 8.333808 23 C 7.193537 9.404979 5.090139 2.592299 8.170804 24 C 6.373720 8.543781 4.252006 3.511433 7.354034 25 C 5.539901 7.737824 2.871014 4.834140 6.654083 26 C 4.033759 4.385129 4.429253 11.351385 4.667874 27 C 4.410498 4.499249 5.185513 11.517947 4.796490 28 C 5.498619 5.081119 6.535057 12.831769 5.648374 29 C 6.191078 5.538899 7.210539 13.923298 6.322354 30 C 5.929513 5.442143 6.691983 13.795936 6.224787 31 C 4.919703 4.885082 5.366958 12.576426 5.447210 32 H 2.100819 2.150900 6.355509 9.658659 1.081856 33 H 3.232641 2.148794 6.166629 12.291530 3.146614 34 H 3.247197 5.033967 1.916718 8.167363 4.388975 35 H 5.086244 6.135696 3.322264 10.948821 6.145619 36 H 6.893209 8.925600 3.350541 7.716919 8.192981 37 H 6.903090 9.111482 4.073285 5.635858 8.104747 38 H 8.093181 10.325037 5.836141 3.492078 9.130532 39 H 6.636663 8.693802 4.891987 3.494869 7.497372 40 H 5.132476 7.224736 2.524708 5.648324 6.224343 41 H 4.199321 4.564550 4.928016 10.709426 4.598692 42 H 7.139656 6.266659 8.283675 14.924773 7.149323 43 H 6.725915 6.112020 7.453353 14.709296 6.993321 44 H 3.260678 3.958120 4.089053 10.982965 4.117751 45 H 2.519285 4.186327 2.765973 9.227456 3.748315 46 H 5.644309 6.975026 2.990953 9.638836 6.676212 47 H 6.640194 7.930152 3.470089 10.544169 7.749320 48 H 6.089318 6.953958 4.179880 11.327724 6.994902 11 12 13 14 15 11 C 0.000000 12 C 2.524565 0.000000 13 C 3.388763 1.554224 0.000000 14 C 4.798775 2.544560 1.566221 0.000000 15 C 5.898191 3.919107 2.563772 1.534438 0.000000 16 C 5.452666 2.969489 2.522874 1.504266 2.481318 17 C 7.212938 4.789301 4.818571 3.915603 4.673141 18 C 6.675768 4.387633 4.271682 3.671104 4.347228 19 C 10.383871 8.973924 8.931723 8.921168 9.263584 20 C 7.392171 5.369034 5.284859 4.934025 5.478673 21 C 8.379506 6.411744 6.530166 6.146772 6.769549 22 C 9.260313 7.492315 7.597164 7.345127 7.885389 23 C 9.265064 7.684519 7.632053 7.544231 7.934377 24 C 8.381294 6.840534 6.600794 6.599560 6.872626 25 C 7.403706 5.641581 5.345197 5.237461 5.562324 26 C 3.317129 2.518119 1.524994 2.537912 2.998430 27 C 3.741877 3.586785 2.534301 3.622929 3.665011 28 C 4.408537 4.728596 3.809564 4.770508 4.656855 29 C 4.714795 5.088784 4.354173 5.125965 5.095359 30 C 4.378859 4.399515 3.851639 4.424462 4.636265 31 C 3.683395 3.113876 2.564739 3.127737 3.616363 32 H 3.131471 4.458967 5.220925 6.634595 7.640521 33 H 1.081069 2.860235 3.594271 4.874961 5.921369 34 H 4.394280 2.661276 1.923745 2.476278 3.072548 35 H 4.912051 2.737924 2.169051 1.093480 2.154571 36 H 8.130971 5.747370 5.877872 4.951785 5.672249 37 H 8.619797 6.563971 6.821773 6.313127 7.047507 38 H 10.096186 8.353187 8.558803 8.276122 8.864129 39 H 8.632729 7.298011 6.942257 7.075432 7.214475 40 H 6.856716 5.154887 4.629057 4.613514 4.790574 41 H 4.029722 3.826515 2.725394 3.862851 3.818091 42 H 5.547657 6.136990 5.438046 6.176699 6.059000 43 H 5.024641 5.080455 4.701004 5.099556 5.348804 44 H 2.722205 1.091211 2.189402 2.814671 4.226144 45 H 3.300998 1.091336 2.177555 2.731171 4.177300 46 H 6.082132 4.225620 2.786888 2.169895 1.092406 47 H 6.849155 4.711693 3.515118 2.171810 1.093040 48 H 5.881388 4.241644 2.830941 2.174930 1.092708 16 17 18 19 20 16 C 0.000000 17 C 2.433321 0.000000 18 C 2.229695 1.371871 0.000000 19 C 7.740755 6.611451 5.699880 0.000000 20 C 3.597256 2.535839 1.469538 4.230437 0.000000 21 C 4.722832 3.029003 2.502969 3.717952 1.403073 22 C 5.979350 4.406670 3.774514 2.452439 2.424829 23 C 6.327856 5.207201 4.270654 1.429236 2.801202 24 C 5.545033 4.944349 3.764555 2.452855 2.425106 25 C 4.161399 3.763888 2.486768 3.718974 1.402459 26 C 3.865337 6.248180 5.757878 10.295885 6.765828 27 C 4.872881 7.237979 6.553766 10.527721 7.370425 28 C 6.127709 8.531068 7.906742 11.862527 8.750318 29 C 6.579261 8.992340 8.555218 12.914390 9.549920 30 C 5.874879 8.222856 7.968385 12.735881 9.099138 31 C 4.533498 6.861070 6.616160 11.495569 7.771083 32 H 6.766654 7.938118 7.054425 8.902598 7.150106 33 H 5.732907 7.627685 7.224647 11.299223 8.088716 34 H 2.431061 4.181524 3.166407 7.104311 3.778835 35 H 2.119283 4.263773 4.332874 9.803784 5.702935 36 H 3.492116 1.080562 2.215685 6.607516 2.940390 37 H 4.829221 2.742005 2.729825 4.583341 2.163138 38 H 6.866915 5.070018 4.648529 2.674751 3.408171 39 H 6.187048 5.883377 4.634019 2.675892 3.408471 40 H 3.783200 4.034598 2.687246 4.593216 2.152228 41 H 4.889327 7.133890 6.273795 9.762181 6.903703 42 H 7.643480 10.059037 9.631592 13.931787 10.620128 43 H 6.520708 8.784629 8.671308 13.631086 9.876853 44 H 3.383724 5.143325 5.012080 9.889184 6.133637 45 H 2.554147 3.924894 3.538967 8.136065 4.485791 46 H 2.767144 4.797977 4.189083 8.574515 5.085191 47 H 2.690779 4.482562 4.395141 9.433942 5.581216 48 H 3.436310 5.707171 5.403770 10.242326 6.526814 21 22 23 24 25 21 C 0.000000 22 C 1.385203 0.000000 23 C 2.411816 1.402741 0.000000 24 C 2.790073 2.427806 1.401745 0.000000 25 C 2.415414 2.790016 2.411793 1.386223 0.000000 26 C 8.038715 9.080454 9.035662 7.927222 6.716367 27 C 8.702542 9.610728 9.366147 8.144269 7.059313 28 C 10.085837 10.994173 10.725080 9.481172 8.420624 29 C 10.849309 11.857321 11.714444 10.524964 9.383024 30 C 10.333163 11.441171 11.461184 10.366237 9.135292 31 C 8.979333 10.111183 10.192693 9.150217 7.887609 32 H 7.922824 8.373483 8.107637 7.346567 6.837455 33 H 9.103562 10.068846 10.130470 9.229319 8.171948 34 H 5.108970 6.003740 5.850933 4.734176 3.541316 35 H 6.804337 8.074434 8.403727 7.546529 6.171363 36 H 2.932345 4.252800 5.275536 5.288168 4.291232 37 H 1.085076 2.133078 3.389864 3.874911 3.403885 38 H 2.147335 1.084662 2.159171 3.410175 3.874649 39 H 3.874843 3.410468 2.158384 1.084778 2.148391 40 H 3.397309 3.874184 3.395171 2.143039 1.084191 41 H 8.253288 9.046857 8.671141 7.397518 6.413861 42 H 11.926513 12.923486 12.751656 11.541532 10.421493 43 H 11.064680 12.224888 12.327786 11.278518 10.014883 44 H 7.098104 8.256957 8.570620 7.793868 6.557328 45 H 5.426003 6.527680 6.827924 6.109297 4.918563 46 H 6.442096 7.429286 7.308234 6.150783 4.920435 47 H 6.779019 7.935143 8.090050 7.124714 5.812744 48 H 7.832578 8.935468 8.935621 7.822567 6.540387 26 27 28 29 30 26 C 0.000000 27 C 1.395911 0.000000 28 C 2.410305 1.386701 0.000000 29 C 2.829280 2.430473 1.386428 0.000000 30 C 2.445868 2.787276 2.383030 1.391386 0.000000 31 C 1.396728 2.380961 2.724299 2.396730 1.385629 32 H 5.638283 5.629419 6.454806 7.218820 7.226490 33 H 3.163240 3.683947 4.097669 4.094857 3.621590 34 H 3.196218 3.611382 4.996520 5.879397 5.636228 35 H 2.765113 4.043006 5.001113 5.058359 4.105299 36 H 7.302316 8.314190 9.602142 10.032832 9.218693 37 H 8.341804 9.146915 10.517384 11.167283 10.526686 38 H 10.058673 10.634540 12.020282 12.854098 12.391845 39 H 8.150253 8.182482 9.464981 10.601093 10.584241 40 H 5.897468 6.123894 7.462347 8.473567 8.317774 41 H 2.147496 1.082750 2.148322 3.405875 3.869937 42 H 3.913246 3.406977 2.148860 1.084163 2.164793 43 H 3.413056 3.871190 3.380956 2.164689 1.084449 44 H 2.742016 3.991976 4.931938 4.989360 4.054724 45 H 3.462762 4.491334 5.717432 6.141308 5.436166 46 H 3.324126 3.653949 4.733632 5.438516 5.221745 47 H 4.007964 4.727079 5.638554 5.959001 5.404781 48 H 2.666616 3.192123 3.927457 4.234303 3.845798 31 32 33 34 35 31 C 0.000000 32 H 6.485877 0.000000 33 H 3.118422 4.162490 0.000000 34 H 4.435592 5.020110 4.971538 0.000000 35 H 2.833864 7.123858 4.783822 3.479599 0.000000 36 H 7.858932 8.741187 8.550640 5.223976 5.207010 37 H 9.149362 8.377516 9.278935 5.637160 6.817711 38 H 11.045740 9.127336 10.908429 7.027141 8.943017 39 H 9.445601 7.402191 9.505411 5.022513 8.084622 40 H 7.129638 6.475872 7.585958 2.757323 5.630155 41 H 3.369531 5.288569 4.240781 3.171403 4.523045 42 H 3.390734 8.002086 4.862019 6.933425 6.065336 43 H 2.136356 8.015601 4.126201 6.557514 4.577491 44 H 2.809101 5.155181 2.682101 3.643058 2.561364 45 H 4.107632 4.597734 3.789301 2.556657 3.021122 46 H 4.247832 7.419807 6.259208 2.651603 3.062893 47 H 4.427762 8.597276 6.840039 3.881777 2.513499 48 H 3.064319 7.889435 5.745004 3.746690 2.475770 36 37 38 39 40 36 H 0.000000 37 H 2.312868 0.000000 38 H 4.712844 2.457188 0.000000 39 H 6.302139 4.959648 4.305822 0.000000 40 H 4.763130 4.300683 4.958828 2.472909 0.000000 41 H 8.210927 8.808435 10.092381 7.334074 5.433697 42 H 11.095616 12.250392 13.925607 11.576172 9.491741 43 H 9.731317 11.175113 13.144399 11.548654 9.238901 44 H 6.034500 7.109538 9.064471 8.308923 6.115127 45 H 4.830495 5.527222 7.346030 6.681090 4.607103 46 H 5.808967 6.878076 8.454569 6.377225 4.041244 47 H 5.372688 6.965347 8.864409 7.543116 5.155851 48 H 6.703280 8.112590 9.924791 8.087698 5.702729 41 42 43 44 45 41 H 0.000000 42 H 4.291290 0.000000 43 H 4.953930 2.522942 0.000000 44 H 4.477063 5.989586 4.533652 0.000000 45 H 4.567107 7.200579 6.087151 1.772235 0.000000 46 H 3.494829 6.393028 6.056471 4.767275 4.408127 47 H 4.896582 6.872473 5.984040 4.909722 4.823198 48 H 3.556777 5.130749 4.542092 4.415797 4.737552 46 47 48 46 H 0.000000 47 H 1.775401 0.000000 48 H 1.774650 1.771091 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2295882 0.0722157 0.0655256 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2351719027 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-53453.chk" B after Tr= -0.000017 -0.000008 0.000013 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40649283. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 616. Iteration 1 A*A^-1 deviation from orthogonality is 3.54D-15 for 2849 2420. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 616. Iteration 1 A^-1*A deviation from orthogonality is 2.37D-15 for 3510 3363. Error on total polarization charges = 0.00935 SCF Done: E(RAPF) = -1794.20712089 A.U. after 3 cycles NFock= 3 Conv=0.71D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000222 0.000000328 -0.000000092 2 9 0.000000416 0.000000726 0.000000495 3 9 0.000000052 0.000000688 0.000000009 4 8 -0.000000014 -0.000000035 0.000000054 5 7 0.000000225 0.000000090 0.000000399 6 7 0.000000534 -0.000000364 0.000000305 7 7 0.000000574 -0.000000177 0.000000742 8 7 -0.000000259 -0.000000056 0.000000010 9 7 -0.000000483 -0.000001641 -0.000000898 10 6 0.000000485 -0.000000387 0.000000600 11 6 0.000000549 -0.000000033 0.000000624 12 6 0.000000121 -0.000000054 0.000000349 13 6 0.000000072 0.000000467 -0.000000081 14 6 -0.000000010 0.000000564 -0.000000056 15 6 -0.000000179 0.000000569 -0.000000243 16 6 0.000000135 0.000000092 -0.000000055 17 6 -0.000000037 -0.000000142 -0.000000122 18 6 -0.000000042 -0.000000279 -0.000000368 19 6 -0.000000284 -0.000001468 -0.000000654 20 6 -0.000000236 -0.000000547 -0.000000318 21 6 -0.000000171 -0.000000729 -0.000000466 22 6 -0.000000163 -0.000001070 -0.000000505 23 6 -0.000000467 -0.000001050 -0.000000715 24 6 -0.000000389 -0.000000912 -0.000000639 25 6 -0.000000311 -0.000000659 -0.000000437 26 6 0.000000100 0.000000528 0.000000063 27 6 -0.000000139 0.000000592 0.000000188 28 6 0.000000084 0.000000576 0.000000505 29 6 0.000000198 0.000001004 0.000000150 30 6 0.000000112 0.000001053 0.000000430 31 6 0.000000183 0.000000628 0.000000816 32 1 0.000000467 -0.000000610 0.000000495 33 1 0.000000514 0.000000281 0.000000700 34 1 -0.000000087 -0.000000040 -0.000000097 35 1 -0.000000014 0.000000613 0.000000107 36 1 -0.000000097 -0.000000199 -0.000000135 37 1 -0.000000124 -0.000000670 -0.000000270 38 1 -0.000000201 -0.000001202 -0.000000494 39 1 -0.000000437 -0.000000992 -0.000000696 40 1 -0.000000344 -0.000000469 -0.000000484 41 1 -0.000000097 0.000000376 -0.000000106 42 1 0.000000154 0.000001159 0.000000340 43 1 0.000000236 0.000001218 0.000000553 44 1 0.000000339 0.000000341 0.000000405 45 1 0.000000238 -0.000000058 0.000000318 46 1 -0.000000379 0.000000457 -0.000000349 47 1 -0.000000367 0.000000695 -0.000000271 48 1 -0.000000235 0.000000797 -0.000000111 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001641 RMS 0.000000503 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000505 RMS 0.000000076 Search for a local minimum. Step number 226 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 226 DE= 5.23D-11 DEPred=-1.47D-11 R=-3.55D+00 Trust test=-3.55D+00 RLast= 7.81D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 -1 ITU= 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 ITU= -1 -1 0 0 -1 0 -1 -1 -1 0 -1 0 0 0 -1 -1 0 -1 -1 0 ITU= 0 -1 0 0 -1 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 0 ITU= 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 -1 Eigenvalues --- 0.00222 0.00286 0.00302 0.00402 0.00504 Eigenvalues --- 0.00813 0.00948 0.01268 0.01473 0.01637 Eigenvalues --- 0.01795 0.01929 0.02049 0.02068 0.02079 Eigenvalues --- 0.02129 0.02143 0.02154 0.02175 0.02186 Eigenvalues --- 0.02195 0.02202 0.02213 0.02229 0.02234 Eigenvalues --- 0.02255 0.02268 0.02290 0.02305 0.02413 Eigenvalues --- 0.02476 0.02502 0.03123 0.04586 0.04694 Eigenvalues --- 0.04884 0.05088 0.05497 0.05563 0.05582 Eigenvalues --- 0.05801 0.06104 0.06284 0.06627 0.07318 Eigenvalues --- 0.07400 0.08459 0.08638 0.09900 0.12600 Eigenvalues --- 0.15078 0.15507 0.15784 0.15944 0.15959 Eigenvalues --- 0.15994 0.16001 0.16002 0.16011 0.16021 Eigenvalues --- 0.16026 0.16121 0.16191 0.16967 0.18637 Eigenvalues --- 0.19119 0.19349 0.20690 0.21998 0.22062 Eigenvalues --- 0.22355 0.22818 0.23015 0.23409 0.23760 Eigenvalues --- 0.23982 0.24477 0.24678 0.24852 0.24981 Eigenvalues --- 0.25087 0.25173 0.25808 0.26404 0.26583 Eigenvalues --- 0.27226 0.28521 0.29405 0.30088 0.31096 Eigenvalues --- 0.32188 0.33623 0.34445 0.34502 0.34532 Eigenvalues --- 0.34671 0.34741 0.34816 0.34997 0.35354 Eigenvalues --- 0.35415 0.35439 0.35466 0.35496 0.35577 Eigenvalues --- 0.35686 0.35982 0.36126 0.36543 0.37110 Eigenvalues --- 0.39627 0.40892 0.41299 0.42137 0.42340 Eigenvalues --- 0.42872 0.44216 0.45320 0.45568 0.46570 Eigenvalues --- 0.46785 0.46879 0.47225 0.47366 0.47549 Eigenvalues --- 0.47935 0.48504 0.49181 0.51298 0.51475 Eigenvalues --- 0.52637 0.53756 0.54057 0.56218 0.59269 Eigenvalues --- 0.65091 0.67583 1.26679 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 226 225 224 223 222 221 220 219 218 217 RFO step: Lambda=-7.19567520D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.21648123D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002666 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28399 0.00000 0.00000 0.00000 0.00000 3.28399 R2 3.24078 0.00000 0.00000 0.00000 0.00000 3.24078 R3 2.56040 -0.00000 0.00000 -0.00000 -0.00000 2.56039 R4 2.54003 0.00000 0.00000 0.00000 0.00000 2.54003 R5 2.65202 0.00000 0.00000 0.00000 0.00000 2.65202 R6 1.84701 0.00000 0.00000 0.00000 0.00000 1.84701 R7 2.55187 0.00000 0.00000 0.00000 0.00000 2.55187 R8 2.54375 -0.00000 0.00000 -0.00000 -0.00000 2.54375 R9 2.73198 0.00000 0.00000 0.00000 0.00000 2.73198 R10 2.49770 -0.00000 0.00000 -0.00000 -0.00000 2.49770 R11 2.56659 -0.00000 0.00000 -0.00000 -0.00000 2.56659 R12 2.49785 0.00000 0.00000 0.00000 0.00000 2.49785 R13 2.46561 -0.00000 0.00000 -0.00000 -0.00000 2.46561 R14 2.60519 -0.00000 0.00000 -0.00000 -0.00000 2.60519 R15 2.19787 -0.00000 0.00000 -0.00000 -0.00000 2.19787 R16 2.04441 -0.00000 0.00000 -0.00000 -0.00000 2.04441 R17 2.04293 0.00000 0.00000 0.00000 0.00000 2.04293 R18 2.93706 -0.00000 0.00000 -0.00000 -0.00000 2.93706 R19 2.06209 0.00000 0.00000 0.00000 0.00000 2.06209 R20 2.06233 0.00000 0.00000 0.00000 0.00000 2.06233 R21 2.95973 -0.00000 0.00000 -0.00000 -0.00000 2.95973 R22 2.88182 -0.00000 0.00000 -0.00000 -0.00000 2.88182 R23 2.89967 -0.00000 0.00000 -0.00000 -0.00000 2.89967 R24 2.84265 0.00000 0.00000 0.00000 0.00000 2.84265 R25 2.06638 0.00000 0.00000 0.00000 0.00000 2.06638 R26 2.06435 -0.00000 0.00000 -0.00000 -0.00000 2.06435 R27 2.06555 0.00000 0.00000 0.00000 0.00000 2.06555 R28 2.06492 -0.00000 0.00000 -0.00000 -0.00000 2.06492 R29 2.59246 -0.00000 0.00000 -0.00000 -0.00000 2.59246 R30 2.04197 0.00000 0.00000 0.00000 0.00000 2.04197 R31 2.77702 -0.00000 0.00000 0.00000 0.00000 2.77702 R32 2.70086 0.00000 0.00000 0.00000 0.00000 2.70086 R33 2.65142 -0.00000 0.00000 -0.00000 -0.00000 2.65142 R34 2.65026 -0.00000 0.00000 -0.00000 -0.00000 2.65026 R35 2.61765 0.00000 0.00000 0.00000 0.00000 2.61766 R36 2.05050 0.00000 0.00000 0.00000 0.00000 2.05050 R37 2.65080 -0.00000 0.00000 -0.00000 -0.00000 2.65080 R38 2.04971 0.00000 0.00000 0.00000 0.00000 2.04971 R39 2.64891 -0.00000 0.00000 0.00000 0.00000 2.64891 R40 2.61958 -0.00000 0.00000 -0.00000 -0.00000 2.61958 R41 2.04993 -0.00000 0.00000 -0.00000 -0.00000 2.04993 R42 2.04882 -0.00000 0.00000 0.00000 0.00000 2.04882 R43 2.63789 -0.00000 0.00000 -0.00000 -0.00000 2.63789 R44 2.63943 -0.00000 0.00000 -0.00000 -0.00000 2.63943 R45 2.62049 -0.00000 0.00000 -0.00000 -0.00000 2.62049 R46 2.04610 -0.00000 0.00000 -0.00000 -0.00000 2.04610 R47 2.61997 0.00000 0.00000 0.00000 0.00000 2.61997 R48 2.62934 0.00000 0.00000 0.00000 0.00000 2.62934 R49 2.04877 0.00000 0.00000 0.00000 0.00000 2.04877 R50 2.61846 0.00000 0.00000 0.00000 0.00000 2.61846 R51 2.04931 0.00000 0.00000 0.00000 0.00000 2.04931 A1 1.56409 -0.00000 0.00000 -0.00000 -0.00000 1.56409 A2 1.85758 -0.00000 0.00000 0.00000 0.00000 1.85758 A3 1.91338 -0.00000 0.00000 -0.00000 -0.00000 1.91338 A4 2.11061 0.00000 0.00000 0.00000 0.00000 2.11061 A5 2.25878 0.00000 0.00000 0.00000 0.00000 2.25878 A6 1.78733 0.00000 0.00000 0.00000 0.00000 1.78734 A7 1.78476 0.00000 0.00000 -0.00000 -0.00000 1.78476 A8 1.96107 0.00000 0.00000 -0.00000 -0.00000 1.96107 A9 2.01072 -0.00000 0.00000 -0.00000 -0.00000 2.01072 A10 2.12132 0.00000 0.00000 0.00000 0.00000 2.12132 A11 2.15113 0.00000 0.00000 -0.00000 -0.00000 2.15113 A12 1.92858 0.00000 0.00000 0.00000 0.00000 1.92858 A13 2.14607 -0.00000 0.00000 -0.00000 -0.00000 2.14607 A14 2.20848 -0.00000 0.00000 -0.00000 -0.00000 2.20848 A15 1.96939 0.00000 0.00000 0.00000 0.00000 1.96939 A16 1.89858 -0.00000 0.00000 -0.00000 -0.00000 1.89858 A17 1.85784 -0.00000 0.00000 0.00000 0.00000 1.85784 A18 1.92835 -0.00000 0.00000 -0.00000 -0.00000 1.92835 A19 1.91199 -0.00000 0.00000 0.00000 0.00000 1.91199 A20 1.89515 0.00000 0.00000 0.00000 0.00000 1.89515 A21 1.91794 0.00000 0.00000 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D103 0.00008 -0.00000 0.00000 -0.00000 -0.00000 0.00008 D104 3.14111 -0.00000 0.00000 -0.00000 -0.00000 3.14111 D105 -0.01083 0.00000 0.00000 0.00000 0.00000 -0.01083 D106 3.12856 0.00000 0.00000 0.00000 0.00000 3.12856 D107 -3.13886 0.00000 0.00000 0.00000 0.00000 -3.13885 D108 0.00054 0.00000 0.00000 0.00000 0.00000 0.00054 D109 3.14109 -0.00000 0.00000 0.00000 0.00000 3.14109 D110 -0.00063 0.00000 0.00000 0.00000 0.00000 -0.00063 D111 0.00006 -0.00000 0.00000 -0.00000 -0.00000 0.00006 D112 3.14153 0.00000 0.00000 -0.00000 -0.00000 3.14153 D113 -3.14116 0.00000 0.00000 0.00000 0.00000 -3.14116 D114 0.00016 0.00000 0.00000 0.00000 0.00000 0.00016 D115 0.00055 0.00000 0.00000 0.00000 0.00000 0.00055 D116 -3.14131 0.00000 0.00000 0.00000 0.00000 -3.14131 D117 0.00006 -0.00000 0.00000 -0.00000 -0.00000 0.00006 D118 -3.14080 -0.00000 0.00000 -0.00000 -0.00000 -3.14080 D119 -3.14126 0.00000 0.00000 -0.00000 -0.00000 -3.14126 D120 0.00106 0.00000 0.00000 -0.00000 -0.00000 0.00106 D121 3.13882 -0.00000 0.00000 -0.00000 -0.00000 3.13881 D122 -0.00061 -0.00000 0.00000 -0.00000 -0.00000 -0.00061 D123 -0.00349 -0.00000 0.00000 -0.00000 -0.00000 -0.00349 D124 3.14026 -0.00000 0.00000 -0.00000 -0.00000 3.14026 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000172 0.000006 NO RMS Displacement 0.000027 0.000004 NO Predicted change in Energy=-1.606345D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964998 7.977812 6.696178 2 9 0 -2.000557 10.814025 2.790446 3 9 0 2.384597 9.355889 -0.047432 4 8 0 1.084292 8.430113 4.473325 5 7 0 1.112225 11.209736 5.093617 6 7 0 2.117100 10.937286 5.953593 7 7 0 2.694584 12.634687 4.573033 8 7 0 -0.488040 7.380424 6.491696 9 7 0 3.764715 4.202447 11.976110 10 6 0 3.038840 11.816514 5.601011 11 6 0 1.474407 12.219255 4.280184 12 6 0 -0.110574 10.438700 5.111381 13 6 0 -0.053996 9.196426 4.179091 14 6 0 -1.351646 8.342111 4.377328 15 6 0 -1.365892 7.116371 3.454367 16 6 0 -1.473546 7.894167 5.808168 17 6 0 -2.183204 7.277929 8.052648 18 6 0 -0.863210 7.031637 7.771601 19 6 0 2.980861 4.684889 11.265096 20 6 0 0.124513 6.436283 8.682368 21 6 0 -0.109821 6.366603 10.063978 22 6 0 0.820479 5.791137 10.913783 23 6 0 2.016709 5.277011 10.391874 24 6 0 2.266406 5.348541 9.014404 25 6 0 1.326427 5.923392 8.173215 26 6 0 0.067776 9.647530 2.727444 27 6 0 1.184461 9.289989 1.969984 28 6 0 1.297015 9.716455 0.655299 29 6 0 0.330565 10.498862 0.042113 30 6 0 -0.788114 10.862852 0.785096 31 6 0 -0.898400 10.436315 2.098820 32 1 0 3.991798 11.872409 6.110088 33 1 0 0.826368 12.616680 3.511542 34 1 0 0.907651 7.989448 5.327673 35 1 0 -2.211408 8.975219 4.141360 36 1 0 -2.733396 7.070035 8.959115 37 1 0 -1.019796 6.781032 10.485385 38 1 0 0.631601 5.744582 11.980859 39 1 0 3.191728 4.951440 8.610877 40 1 0 1.515229 5.972283 7.106710 41 1 0 1.959315 8.679511 2.416376 42 1 0 0.452551 10.813422 -0.988217 43 1 0 -1.576574 11.472903 0.358251 44 1 0 -0.940317 11.089421 4.830613 45 1 0 -0.256505 10.114575 6.143205 46 1 0 -0.483910 6.497372 3.634080 47 1 0 -2.259237 6.513432 3.636405 48 1 0 -1.368428 7.423860 2.405818 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.922295 0.000000 3 F 8.717427 5.423033 0.000000 4 O 4.641379 4.246341 4.794278 0.000000 5 N 5.444013 3.892377 5.611245 2.848131 0.000000 6 N 5.927701 5.193822 6.211656 3.089304 1.350393 7 N 7.630537 5.341983 5.674091 4.503491 2.192111 8 N 2.556170 5.270348 7.410445 2.765483 4.379396 9 N 9.349872 12.701486 13.154020 9.019402 10.173815 10 C 7.209792 5.856602 6.195775 4.069355 2.082660 11 C 6.598119 4.033530 5.268356 3.814065 1.346097 12 C 4.088433 3.016562 5.831956 2.422652 1.445700 13 C 4.036667 2.886878 4.882178 1.403391 2.499969 14 C 2.848277 3.008261 5.879265 2.439416 3.847987 15 C 3.715987 3.810017 5.598589 2.961012 5.058048 16 C 1.737811 4.232015 7.163096 2.934549 4.264949 17 C 1.714949 6.342562 9.528589 4.981526 5.922400 18 C 2.543481 6.357037 8.779959 4.077637 5.341391 19 C 8.189726 11.584495 12.253451 7.984474 9.173472 20 C 3.983259 7.641681 9.478475 4.755268 6.053145 21 C 4.700012 8.732623 10.835061 6.077777 7.046547 22 C 6.074503 9.958727 11.631946 6.965148 7.957428 23 C 6.765346 10.226370 11.213907 6.770574 8.005426 24 C 6.297209 9.317518 9.909070 5.613811 7.145510 25 C 4.981829 7.997582 8.971109 4.475653 6.121703 26 C 5.266548 2.375433 3.626658 2.358709 3.021612 27 C 6.424697 3.624939 2.348326 2.648799 3.667115 28 C 7.594726 4.078909 1.344125 4.034508 4.686438 29 C 7.841747 3.617567 2.352329 4.948077 5.160817 30 C 6.928431 2.343893 3.609727 4.798661 4.721755 31 C 5.608097 1.354903 4.068389 3.687029 3.689119 32 H 7.994273 6.931704 6.843319 4.793954 3.124786 33 H 6.784944 3.429439 5.072192 4.303359 2.136391 34 H 4.107353 4.782617 5.739363 0.977393 3.235257 35 H 2.844259 2.291426 6.230100 3.356930 4.116600 36 H 2.449201 7.253067 10.608339 6.045400 6.846021 37 H 4.424272 8.742940 11.364858 6.579629 7.295896 38 H 6.771315 10.820868 12.680470 7.986242 8.805283 39 H 7.122519 9.757414 9.747663 5.801878 7.474070 40 H 4.925761 7.377896 7.961553 3.627857 5.625466 41 H 6.561855 4.514052 2.590116 2.249201 3.779844 42 H 8.875260 4.505112 2.596590 5.992304 6.130329 43 H 7.369714 2.555280 4.509679 5.768242 5.451842 44 H 4.154729 2.315650 6.152683 3.361341 2.072818 45 H 3.493919 3.843428 6.773109 2.724637 2.043143 46 H 4.209982 4.652465 5.472931 2.626609 5.185005 47 H 3.464783 4.390633 6.573842 3.943765 5.962004 48 H 4.611192 3.469977 4.882250 3.361988 5.264101 6 7 8 9 10 6 N 0.000000 7 N 2.262875 0.000000 8 N 4.441573 6.435654 0.000000 9 N 9.183866 11.271797 7.633103 0.000000 10 C 1.321727 1.358182 5.736820 9.957047 0.000000 11 C 2.203814 1.321808 5.670650 11.346453 2.086681 12 C 2.433195 3.602928 3.376507 10.051528 3.472307 13 C 3.300470 4.419448 2.972271 10.015781 4.295620 14 C 4.609961 5.902244 2.478146 10.052634 5.731077 15 C 5.742539 6.941952 3.172651 10.365047 6.789779 16 C 4.708976 6.432060 1.304747 8.894475 5.982420 17 C 6.024080 8.037126 2.306655 7.760791 7.340233 18 C 5.238463 7.367693 1.378609 6.862937 6.544654 19 C 8.249280 10.395429 6.487260 1.163064 9.107431 20 C 5.628111 7.868425 2.462858 5.393498 6.850908 21 C 6.538011 8.792272 3.732570 4.832375 7.715806 22 C 7.264128 9.515858 4.877798 3.510128 8.333777 23 C 7.193548 9.404989 5.090138 2.592299 8.170815 24 C 6.373768 8.543830 4.252009 3.511433 7.354086 25 C 5.539948 7.737871 2.871018 4.834140 6.654133 26 C 4.033761 4.385137 4.429254 11.351392 4.667880 27 C 4.410503 4.499260 5.185516 11.517958 4.796500 28 C 5.498626 5.081133 6.535059 12.831781 5.648387 29 C 6.191083 5.538914 7.210540 13.923308 6.322366 30 C 5.929516 5.442155 6.691982 13.795942 6.224796 31 C 4.919703 4.885090 5.366956 12.576430 5.447215 32 H 2.100819 2.150900 6.355510 9.658680 1.081856 33 H 3.232641 2.148794 6.166633 12.291546 3.146614 34 H 3.247197 5.033970 1.916719 8.167368 4.388976 35 H 5.086243 6.135699 3.322265 10.948822 6.145620 36 H 6.893192 8.925583 3.350540 7.716914 8.192962 37 H 6.903021 9.111411 4.073277 5.635859 8.104672 38 H 8.093134 10.324986 5.836136 3.492077 9.130477 39 H 6.636741 8.693884 4.891992 3.494868 7.497460 40 H 5.132560 7.224820 2.524716 5.648324 6.224432 41 H 4.199327 4.564560 4.928023 10.709439 4.598703 42 H 7.139663 6.266675 8.283676 14.924785 7.149337 43 H 6.725917 6.112030 7.453350 14.709301 6.993329 44 H 3.260679 3.958119 4.089059 10.982980 4.117751 45 H 2.519287 4.186327 2.765978 9.227472 3.748316 46 H 5.644309 6.975034 2.990948 9.638826 6.676216 47 H 6.640193 7.930156 3.470086 10.544161 7.749321 48 H 6.089316 6.953963 4.179877 11.327716 6.994904 11 12 13 14 15 11 C 0.000000 12 C 2.524565 0.000000 13 C 3.388765 1.554223 0.000000 14 C 4.798777 2.544559 1.566221 0.000000 15 C 5.898195 3.919106 2.563772 1.534438 0.000000 16 C 5.452664 2.969487 2.522874 1.504266 2.481318 17 C 7.212926 4.789292 4.818568 3.915603 4.673145 18 C 6.675764 4.387631 4.271682 3.671104 4.347227 19 C 10.383885 8.973936 8.931729 8.921168 9.263578 20 C 7.392172 5.369037 5.284861 4.934025 5.478670 21 C 8.379474 6.411723 6.530153 6.146767 6.769551 22 C 9.260290 7.492301 7.597155 7.345124 7.885389 23 C 9.265074 7.684528 7.632057 7.544231 7.934371 24 C 8.381337 6.840566 6.600813 6.599563 6.872615 25 C 7.403748 5.641614 5.345217 5.237465 5.562312 26 C 3.317135 2.518117 1.524993 2.537911 2.998431 27 C 3.741883 3.586785 2.534302 3.622929 3.665012 28 C 4.408545 4.728595 3.809564 4.770506 4.656855 29 C 4.714804 5.088782 4.354173 5.125963 5.095359 30 C 4.378866 4.399512 3.851637 4.424458 4.636264 31 C 3.683400 3.113872 2.564736 3.127733 3.616363 32 H 3.131471 4.458968 5.220927 6.634596 7.640524 33 H 1.081070 2.860235 3.594274 4.874964 5.921375 34 H 4.394282 2.661277 1.923746 2.476277 3.072546 35 H 4.912054 2.737923 2.169051 1.093480 2.154570 36 H 8.130957 5.747361 5.877869 4.951786 5.672254 37 H 8.619736 6.563927 6.821747 6.313117 7.047514 38 H 10.096143 8.353161 8.558787 8.276117 8.864133 39 H 8.632800 7.298060 6.942287 7.075438 7.214459 40 H 6.856790 5.154944 4.629094 4.613521 4.790554 41 H 4.029728 3.826518 2.725397 3.862853 3.818093 42 H 5.547666 6.136988 5.438046 6.176696 6.058999 43 H 5.024647 5.080450 4.701002 5.099552 5.348803 44 H 2.722203 1.091212 2.189401 2.814670 4.226144 45 H 3.300997 1.091336 2.177555 2.731169 4.177298 46 H 6.082138 4.225620 2.786890 2.169896 1.092406 47 H 6.849158 4.711691 3.515118 2.171809 1.093040 48 H 5.881392 4.241642 2.830940 2.174929 1.092708 16 17 18 19 20 16 C 0.000000 17 C 2.433321 0.000000 18 C 2.229695 1.371871 0.000000 19 C 7.740754 6.611448 5.699879 0.000000 20 C 3.597255 2.535838 1.469538 4.230436 0.000000 21 C 4.722829 3.029006 2.502969 3.717952 1.403073 22 C 5.979347 4.406672 3.774514 2.452439 2.424829 23 C 6.327855 5.207199 4.270653 1.429236 2.801201 24 C 5.545034 4.944345 3.764555 2.452855 2.425105 25 C 4.161400 3.763883 2.486768 3.718974 1.402459 26 C 3.865335 6.248177 5.757877 10.295891 6.765829 27 C 4.872882 7.237980 6.553768 10.527731 7.370429 28 C 6.127708 8.531067 7.906743 11.862538 8.750322 29 C 6.579259 8.992336 8.555217 12.914399 9.549922 30 C 5.874875 8.222849 7.968381 12.735886 9.099137 31 C 4.533494 6.861063 6.616155 11.495572 7.771081 32 H 6.766650 7.938101 7.054418 8.902615 7.150104 33 H 5.732907 7.627675 7.224644 11.299237 8.088718 34 H 2.431060 4.181522 3.166407 7.104316 3.778836 35 H 2.119283 4.263773 4.332874 9.803785 5.702936 36 H 3.492117 1.080562 2.215684 6.607511 2.940387 37 H 4.829215 2.742013 2.729824 4.583342 2.163138 38 H 6.866911 5.070022 4.648529 2.674750 3.408171 39 H 6.187051 5.883372 4.634018 2.675891 3.408471 40 H 3.783203 4.034590 2.687245 4.593217 2.152228 41 H 4.889331 7.133895 6.273801 9.762193 6.903711 42 H 7.643478 10.059033 9.631591 13.931797 10.620131 43 H 6.520702 8.784620 8.671303 13.631090 9.876850 44 H 3.383724 5.143320 5.012082 9.889198 6.133642 45 H 2.554143 3.924882 3.538964 8.136080 4.485795 46 H 2.767143 4.797980 4.189081 8.574505 5.085187 47 H 2.690780 4.482570 4.395143 9.433935 5.581215 48 H 3.436310 5.707175 5.403769 10.242319 6.526812 21 22 23 24 25 21 C 0.000000 22 C 1.385203 0.000000 23 C 2.411816 1.402741 0.000000 24 C 2.790074 2.427806 1.401745 0.000000 25 C 2.415414 2.790016 2.411793 1.386223 0.000000 26 C 8.038703 9.080445 9.035666 7.927241 6.716385 27 C 8.702533 9.610723 9.366155 8.144291 7.059335 28 C 10.085829 10.994168 10.725089 9.481194 8.420645 29 C 10.849298 11.857314 11.714451 10.524984 9.383043 30 C 10.333149 11.441161 11.461188 10.366254 9.135308 31 C 8.979317 10.111172 10.192694 9.150232 7.887623 32 H 7.922780 8.373448 8.107648 7.346624 6.837508 33 H 9.103534 10.068826 10.130480 9.229358 8.171987 34 H 5.108958 6.003732 5.850936 4.734194 3.541338 35 H 6.804333 8.074431 8.403728 7.546534 6.171368 36 H 2.932351 4.252803 5.275531 5.288158 4.291222 37 H 1.085076 2.133079 3.389865 3.874912 3.403885 38 H 2.147336 1.084662 2.159171 3.410175 3.874649 39 H 3.874844 3.410468 2.158383 1.084778 2.148391 40 H 3.397309 3.874184 3.395172 2.143040 1.084191 41 H 8.253283 9.046855 8.671152 7.397543 6.413887 42 H 11.926503 12.923480 12.751663 11.541552 10.421511 43 H 11.064664 12.224876 12.327788 11.278532 10.014897 44 H 7.098087 8.256947 8.570632 7.793900 6.557360 45 H 5.425981 6.527666 6.827936 6.109332 4.918601 46 H 6.442098 7.429286 7.308225 6.150767 4.920419 47 H 6.779029 7.935150 8.090044 7.124696 5.812726 48 H 7.832579 8.935468 8.935615 7.822556 6.540377 26 27 28 29 30 26 C 0.000000 27 C 1.395910 0.000000 28 C 2.410304 1.386701 0.000000 29 C 2.829280 2.430473 1.386428 0.000000 30 C 2.445868 2.787276 2.383030 1.391386 0.000000 31 C 1.396727 2.380960 2.724299 2.396730 1.385629 32 H 5.638290 5.629431 6.454821 7.218835 7.226500 33 H 3.163246 3.683952 4.097675 4.094864 3.621598 34 H 3.196219 3.611386 4.996523 5.879399 5.636228 35 H 2.765111 4.043004 5.001109 5.058354 4.105293 36 H 7.302313 8.314190 9.602142 10.032828 9.218686 37 H 8.341778 9.146894 10.517363 11.167258 10.526658 38 H 10.058657 10.634528 12.020269 12.854083 12.391827 39 H 8.150283 8.182517 9.465016 10.601125 10.584270 40 H 5.897502 6.123931 7.462382 8.473598 8.317803 41 H 2.147496 1.082750 2.148322 3.405875 3.869937 42 H 3.913246 3.406977 2.148860 1.084163 2.164794 43 H 3.413056 3.871190 3.380956 2.164690 1.084449 44 H 2.742011 3.991971 4.931931 4.989352 4.054714 45 H 3.462760 4.491336 5.717433 6.141307 5.436161 46 H 3.324130 3.653955 4.733638 5.438522 5.221749 47 H 4.007963 4.727080 5.638553 5.958998 5.404777 48 H 2.666614 3.192120 3.927454 4.234302 3.845798 31 32 33 34 35 31 C 0.000000 32 H 6.485882 0.000000 33 H 3.118429 4.162490 0.000000 34 H 4.435591 5.020112 4.971540 0.000000 35 H 2.833859 7.123859 4.783826 3.479599 0.000000 36 H 7.858924 8.741166 8.550628 5.223975 5.207011 37 H 9.149333 8.377436 9.278879 5.637137 6.817701 38 H 11.045721 9.127275 10.908391 7.027127 8.943012 39 H 9.445627 7.402289 9.505475 5.022542 8.084631 40 H 7.129666 6.475966 7.586025 2.757368 5.630164 41 H 3.369530 5.288582 4.240785 3.171409 4.523046 42 H 3.390734 8.002103 4.862027 6.933427 6.065330 43 H 2.136356 8.015610 4.126209 6.557514 4.577483 44 H 2.809091 5.155181 2.682098 3.643060 2.561365 45 H 4.107626 4.597734 3.789300 2.556660 3.021119 46 H 4.247834 7.419812 6.259216 2.651602 3.062893 47 H 4.427759 8.597278 6.840043 3.881777 2.513496 48 H 3.064320 7.889438 5.745010 3.746687 2.475770 36 37 38 39 40 36 H 0.000000 37 H 2.312887 0.000000 38 H 4.712851 2.457190 0.000000 39 H 6.302127 4.959649 4.305822 0.000000 40 H 4.763116 4.300682 4.958828 2.472911 0.000000 41 H 8.210931 8.808418 10.092372 7.334112 5.433740 42 H 11.095613 12.250368 13.925593 11.576205 9.491773 43 H 9.731307 11.175083 13.144379 11.548680 9.238926 44 H 6.034494 7.109499 9.064449 8.308971 6.115179 45 H 4.830482 5.527174 7.346004 6.681143 4.607164 46 H 5.808970 6.878082 8.454572 6.377203 4.041217 47 H 5.372698 6.965368 8.864423 7.543090 5.155817 48 H 6.703286 8.112594 9.924793 8.087684 5.702713 41 42 43 44 45 41 H 0.000000 42 H 4.291289 0.000000 43 H 4.953930 2.522943 0.000000 44 H 4.477061 5.989578 4.533641 0.000000 45 H 4.567113 7.200578 6.087144 1.772236 0.000000 46 H 3.494836 6.393034 6.056475 4.767275 4.408126 47 H 4.896585 6.872469 5.984035 4.909720 4.823195 48 H 3.556774 5.130747 4.542092 4.415795 4.737550 46 47 48 46 H 0.000000 47 H 1.775401 0.000000 48 H 1.774650 1.771091 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2295884 0.0722156 0.0655257 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2349380664 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-53453.chk" B after Tr= 0.000017 0.000009 -0.000013 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40649283. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 1100. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2421 615. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 1100. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3297 3014. Error on total polarization charges = 0.00935 SCF Done: E(RAPF) = -1794.20712089 A.U. after 4 cycles NFock= 4 Conv=0.36D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000112 0.000000167 0.000000073 2 9 0.000000101 0.000000896 0.000000422 3 9 -0.000000103 0.000000702 0.000000173 4 8 -0.000000068 0.000000183 -0.000000142 5 7 0.000000496 -0.000000173 0.000000494 6 7 0.000000189 -0.000000328 0.000000493 7 7 0.000000530 -0.000000195 0.000000611 8 7 -0.000000018 -0.000000101 -0.000000317 9 7 -0.000000423 -0.000001652 -0.000000848 10 6 0.000000466 -0.000000409 0.000000415 11 6 0.000000462 0.000000146 0.000000645 12 6 0.000000396 0.000000300 0.000000358 13 6 0.000000054 0.000000118 0.000000328 14 6 -0.000000101 0.000000306 0.000000053 15 6 -0.000000323 0.000000632 -0.000000173 16 6 -0.000000293 0.000000298 -0.000000078 17 6 -0.000000151 -0.000000083 -0.000000168 18 6 -0.000000229 -0.000000197 -0.000000151 19 6 -0.000000381 -0.000001436 -0.000000748 20 6 -0.000000196 -0.000000547 -0.000000423 21 6 -0.000000195 -0.000000788 -0.000000344 22 6 -0.000000411 -0.000000983 -0.000000461 23 6 -0.000000246 -0.000001160 -0.000000588 24 6 -0.000000316 -0.000000901 -0.000000694 25 6 -0.000000343 -0.000000567 -0.000000525 26 6 0.000000112 0.000000514 0.000000335 27 6 0.000000135 0.000000427 0.000000066 28 6 0.000000011 0.000000857 -0.000000110 29 6 0.000000087 0.000000936 0.000000540 30 6 0.000000286 0.000000946 0.000000476 31 6 0.000000177 0.000000918 -0.000000030 32 1 0.000000517 -0.000000665 0.000000514 33 1 0.000000546 0.000000273 0.000000744 34 1 -0.000000069 -0.000000080 -0.000000118 35 1 0.000000068 0.000000577 0.000000196 36 1 -0.000000140 -0.000000179 -0.000000232 37 1 -0.000000096 -0.000000752 -0.000000273 38 1 -0.000000233 -0.000001225 -0.000000498 39 1 -0.000000392 -0.000000957 -0.000000721 40 1 -0.000000283 -0.000000461 -0.000000479 41 1 -0.000000012 0.000000250 0.000000073 42 1 0.000000156 0.000001117 0.000000472 43 1 0.000000337 0.000001152 0.000000597 44 1 0.000000364 0.000000246 0.000000591 45 1 0.000000250 -0.000000021 0.000000285 46 1 -0.000000293 0.000000429 -0.000000332 47 1 -0.000000301 0.000000693 -0.000000311 48 1 -0.000000239 0.000000778 -0.000000190 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001652 RMS 0.000000502 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000523 RMS 0.000000077 Search for a local minimum. Step number 227 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 227 DE= -8.64D-12 DEPred=-1.61D-11 R= 5.38D-01 Trust test= 5.38D-01 RLast= 8.00D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 ITU= -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 ITU= -1 -1 -1 0 0 -1 0 -1 -1 -1 0 -1 0 0 0 -1 -1 0 -1 -1 ITU= 0 0 -1 0 0 -1 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 ITU= 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 Eigenvalues --- 0.00222 0.00286 0.00302 0.00402 0.00504 Eigenvalues --- 0.00813 0.00948 0.01268 0.01473 0.01637 Eigenvalues --- 0.01795 0.01929 0.02049 0.02068 0.02079 Eigenvalues --- 0.02129 0.02143 0.02154 0.02175 0.02186 Eigenvalues --- 0.02195 0.02202 0.02213 0.02229 0.02234 Eigenvalues --- 0.02255 0.02268 0.02290 0.02305 0.02413 Eigenvalues --- 0.02476 0.02502 0.03123 0.04586 0.04694 Eigenvalues --- 0.04884 0.05088 0.05497 0.05563 0.05582 Eigenvalues --- 0.05801 0.06104 0.06284 0.06627 0.07318 Eigenvalues --- 0.07400 0.08459 0.08638 0.09900 0.12600 Eigenvalues --- 0.15078 0.15507 0.15784 0.15944 0.15959 Eigenvalues --- 0.15994 0.16001 0.16002 0.16011 0.16021 Eigenvalues --- 0.16026 0.16121 0.16191 0.16967 0.18637 Eigenvalues --- 0.19119 0.19349 0.20690 0.21998 0.22062 Eigenvalues --- 0.22355 0.22818 0.23015 0.23409 0.23760 Eigenvalues --- 0.23982 0.24477 0.24678 0.24852 0.24981 Eigenvalues --- 0.25087 0.25173 0.25808 0.26404 0.26583 Eigenvalues --- 0.27226 0.28521 0.29405 0.30088 0.31096 Eigenvalues --- 0.32188 0.33623 0.34445 0.34502 0.34532 Eigenvalues --- 0.34671 0.34741 0.34816 0.34997 0.35354 Eigenvalues --- 0.35415 0.35439 0.35466 0.35496 0.35577 Eigenvalues --- 0.35686 0.35982 0.36126 0.36543 0.37110 Eigenvalues --- 0.39627 0.40892 0.41299 0.42137 0.42340 Eigenvalues --- 0.42872 0.44216 0.45320 0.45568 0.46570 Eigenvalues --- 0.46785 0.46879 0.47225 0.47366 0.47549 Eigenvalues --- 0.47935 0.48504 0.49181 0.51298 0.51475 Eigenvalues --- 0.52637 0.53756 0.54057 0.56218 0.59269 Eigenvalues --- 0.65091 0.67583 1.26679 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 227 226 225 224 223 222 221 220 219 218 RFO step: Lambda=-7.68076485D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.21648127D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002775 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28399 -0.00000 0.00000 -0.00000 -0.00000 3.28399 R2 3.24078 -0.00000 0.00000 -0.00000 -0.00000 3.24078 R3 2.56039 0.00000 0.00000 0.00000 0.00000 2.56040 R4 2.54003 -0.00000 0.00000 -0.00000 -0.00000 2.54003 R5 2.65202 -0.00000 0.00000 -0.00000 -0.00000 2.65202 R6 1.84701 0.00000 0.00000 -0.00000 -0.00000 1.84701 R7 2.55187 -0.00000 0.00000 -0.00000 -0.00000 2.55187 R8 2.54375 0.00000 0.00000 0.00000 0.00000 2.54376 R9 2.73198 -0.00000 0.00000 -0.00000 -0.00000 2.73198 R10 2.49770 0.00000 0.00000 0.00000 0.00000 2.49770 R11 2.56659 0.00000 0.00000 -0.00000 -0.00000 2.56659 R12 2.49785 -0.00000 0.00000 -0.00000 -0.00000 2.49785 R13 2.46561 0.00000 0.00000 0.00000 0.00000 2.46561 R14 2.60519 0.00000 0.00000 0.00000 0.00000 2.60519 R15 2.19787 0.00000 0.00000 0.00000 0.00000 2.19787 R16 2.04441 0.00000 0.00000 0.00000 0.00000 2.04441 R17 2.04293 -0.00000 0.00000 -0.00000 -0.00000 2.04293 R18 2.93706 0.00000 0.00000 0.00000 0.00000 2.93706 R19 2.06209 -0.00000 0.00000 -0.00000 -0.00000 2.06209 R20 2.06233 -0.00000 0.00000 -0.00000 -0.00000 2.06233 R21 2.95973 0.00000 0.00000 0.00000 0.00000 2.95973 R22 2.88182 0.00000 0.00000 0.00000 0.00000 2.88182 R23 2.89967 0.00000 0.00000 0.00000 0.00000 2.89967 R24 2.84265 -0.00000 0.00000 0.00000 0.00000 2.84265 R25 2.06638 -0.00000 0.00000 -0.00000 -0.00000 2.06638 R26 2.06435 0.00000 0.00000 0.00000 0.00000 2.06435 R27 2.06555 -0.00000 0.00000 -0.00000 -0.00000 2.06555 R28 2.06492 0.00000 0.00000 0.00000 0.00000 2.06492 R29 2.59246 0.00000 0.00000 0.00000 0.00000 2.59246 R30 2.04197 -0.00000 0.00000 -0.00000 -0.00000 2.04197 R31 2.77702 0.00000 0.00000 -0.00000 -0.00000 2.77702 R32 2.70086 0.00000 0.00000 -0.00000 -0.00000 2.70086 R33 2.65142 0.00000 0.00000 0.00000 0.00000 2.65142 R34 2.65026 0.00000 0.00000 -0.00000 -0.00000 2.65026 R35 2.61766 -0.00000 0.00000 -0.00000 -0.00000 2.61765 R36 2.05050 -0.00000 0.00000 -0.00000 -0.00000 2.05050 R37 2.65080 0.00000 0.00000 0.00000 0.00000 2.65080 R38 2.04971 0.00000 0.00000 0.00000 0.00000 2.04971 R39 2.64891 0.00000 0.00000 0.00000 0.00000 2.64891 R40 2.61958 0.00000 0.00000 0.00000 0.00000 2.61958 R41 2.04993 0.00000 0.00000 0.00000 0.00000 2.04993 R42 2.04882 -0.00000 0.00000 -0.00000 -0.00000 2.04882 R43 2.63789 0.00000 0.00000 0.00000 0.00000 2.63789 R44 2.63943 0.00000 0.00000 0.00000 0.00000 2.63943 R45 2.62049 0.00000 0.00000 0.00000 0.00000 2.62049 R46 2.04610 0.00000 0.00000 0.00000 0.00000 2.04610 R47 2.61997 -0.00000 0.00000 -0.00000 -0.00000 2.61997 R48 2.62934 -0.00000 0.00000 -0.00000 -0.00000 2.62934 R49 2.04877 -0.00000 0.00000 -0.00000 -0.00000 2.04877 R50 2.61846 -0.00000 0.00000 -0.00000 -0.00000 2.61846 R51 2.04931 -0.00000 0.00000 -0.00000 -0.00000 2.04931 A1 1.56409 0.00000 0.00000 0.00000 0.00000 1.56409 A2 1.85758 0.00000 0.00000 -0.00000 -0.00000 1.85758 A3 1.91338 0.00000 0.00000 0.00000 0.00000 1.91338 A4 2.11061 -0.00000 0.00000 -0.00000 -0.00000 2.11061 A5 2.25878 -0.00000 0.00000 -0.00000 -0.00000 2.25878 A6 1.78734 -0.00000 0.00000 -0.00000 -0.00000 1.78733 A7 1.78476 -0.00000 0.00000 0.00000 0.00000 1.78476 A8 1.96107 -0.00000 0.00000 0.00000 0.00000 1.96107 A9 2.01072 0.00000 0.00000 0.00000 0.00000 2.01072 A10 2.12132 -0.00000 0.00000 -0.00000 -0.00000 2.12132 A11 2.15113 0.00000 0.00000 0.00000 0.00000 2.15113 A12 1.92858 -0.00000 0.00000 -0.00000 -0.00000 1.92858 A13 2.14607 0.00000 0.00000 0.00000 0.00000 2.14607 A14 2.20848 0.00000 0.00000 0.00000 0.00000 2.20848 A15 1.96939 -0.00000 0.00000 -0.00000 -0.00000 1.96939 A16 1.89858 0.00000 0.00000 0.00000 0.00000 1.89858 A17 1.85784 0.00000 0.00000 -0.00000 -0.00000 1.85784 A18 1.92835 0.00000 0.00000 0.00000 0.00000 1.92835 A19 1.91199 0.00000 0.00000 -0.00000 -0.00000 1.91199 A20 1.89515 -0.00000 0.00000 -0.00000 -0.00000 1.89515 A21 1.91794 -0.00000 0.00000 -0.00000 -0.00000 1.91794 A22 1.92584 -0.00000 0.00000 0.00000 0.00000 1.92584 A23 1.87165 -0.00000 0.00000 -0.00000 -0.00000 1.87164 A24 1.90699 0.00000 0.00000 0.00000 0.00000 1.90700 A25 1.91502 0.00000 0.00000 0.00000 0.00000 1.91502 A26 1.92623 0.00000 0.00000 0.00000 0.00000 1.92623 A27 1.94689 -0.00000 0.00000 -0.00000 -0.00000 1.94689 A28 1.92833 0.00000 0.00000 0.00000 0.00000 1.92833 A29 1.88421 0.00000 0.00000 -0.00000 -0.00000 1.88421 A30 1.91082 0.00000 0.00000 -0.00000 -0.00000 1.91082 A31 1.90224 0.00000 0.00000 0.00000 0.00000 1.90224 A32 1.89015 -0.00000 0.00000 -0.00000 -0.00000 1.89015 A33 1.92431 -0.00000 0.00000 -0.00000 -0.00000 1.92431 A34 1.92629 0.00000 0.00000 0.00000 0.00000 1.92629 A35 1.93095 0.00000 0.00000 0.00000 0.00000 1.93096 A36 1.89643 -0.00000 0.00000 -0.00000 -0.00000 1.89643 A37 1.89567 -0.00000 0.00000 -0.00000 -0.00000 1.89567 A38 1.88930 -0.00000 0.00000 -0.00000 -0.00000 1.88930 A39 1.98177 0.00000 0.00000 -0.00000 -0.00000 1.98177 A40 2.14274 0.00000 0.00000 0.00000 0.00000 2.14274 A41 2.15838 -0.00000 0.00000 -0.00000 -0.00000 2.15838 A42 1.92822 -0.00000 0.00000 0.00000 0.00000 1.92822 A43 2.10590 -0.00000 0.00000 -0.00000 -0.00000 2.10590 A44 2.24879 0.00000 0.00000 0.00000 0.00000 2.24879 A45 1.98955 0.00000 0.00000 -0.00000 -0.00000 1.98955 A46 2.08860 -0.00000 0.00000 -0.00000 -0.00000 2.08860 A47 2.20493 0.00000 0.00000 0.00000 0.00000 2.20493 A48 2.11548 -0.00000 0.00000 0.00000 0.00000 2.11548 A49 2.09345 0.00000 0.00000 0.00000 0.00000 2.09345 A50 2.07426 0.00000 0.00000 -0.00000 -0.00000 2.07426 A51 2.10897 0.00000 0.00000 0.00000 0.00000 2.10897 A52 2.09847 0.00000 0.00000 0.00000 0.00000 2.09847 A53 2.07560 -0.00000 0.00000 -0.00000 -0.00000 2.07560 A54 2.09063 -0.00000 0.00000 0.00000 0.00000 2.09063 A55 2.09951 0.00000 0.00000 -0.00000 -0.00000 2.09951 A56 2.09301 0.00000 0.00000 0.00000 0.00000 2.09301 A57 2.09417 0.00000 0.00000 0.00000 0.00000 2.09417 A58 2.09597 0.00000 0.00000 0.00000 0.00000 2.09597 A59 2.09304 -0.00000 0.00000 -0.00000 -0.00000 2.09304 A60 2.09057 -0.00000 0.00000 0.00000 0.00000 2.09057 A61 2.09303 0.00000 0.00000 0.00000 0.00000 2.09303 A62 2.09958 0.00000 0.00000 -0.00000 -0.00000 2.09958 A63 2.10886 0.00000 0.00000 0.00000 0.00000 2.10886 A64 2.08274 0.00000 0.00000 0.00000 0.00000 2.08274 A65 2.09156 -0.00000 0.00000 -0.00000 -0.00000 2.09156 A66 2.09976 -0.00000 0.00000 -0.00000 -0.00000 2.09976 A67 2.14152 0.00000 0.00000 0.00000 0.00000 2.14152 A68 2.04182 -0.00000 0.00000 -0.00000 -0.00000 2.04182 A69 2.09510 -0.00000 0.00000 0.00000 0.00000 2.09510 A70 2.08655 -0.00000 0.00000 -0.00000 -0.00000 2.08655 A71 2.10154 0.00000 0.00000 0.00000 0.00000 2.10154 A72 2.07013 -0.00000 0.00000 -0.00000 -0.00000 2.07013 A73 2.07623 0.00000 0.00000 0.00000 0.00000 2.07623 A74 2.13682 -0.00000 0.00000 -0.00000 -0.00000 2.13682 A75 2.06226 0.00000 0.00000 0.00000 0.00000 2.06226 A76 2.10090 -0.00000 0.00000 -0.00000 -0.00000 2.10090 A77 2.12003 -0.00000 0.00000 -0.00000 -0.00000 2.12003 A78 2.08259 0.00000 0.00000 0.00000 0.00000 2.08259 A79 2.11945 -0.00000 0.00000 -0.00000 -0.00000 2.11945 A80 2.08114 -0.00000 0.00000 0.00000 0.00000 2.08114 A81 2.08334 0.00000 0.00000 0.00000 0.00000 2.08334 A82 2.05206 -0.00000 0.00000 -0.00000 -0.00000 2.05206 A83 2.14778 -0.00000 0.00000 -0.00000 -0.00000 2.14778 A84 3.14103 -0.00000 0.00000 -0.00000 -0.00000 3.14103 A85 3.14245 -0.00000 0.00000 -0.00000 -0.00000 3.14245 D1 0.00082 -0.00000 0.00000 -0.00000 -0.00000 0.00082 D2 3.11687 -0.00000 0.00000 -0.00000 -0.00000 3.11686 D3 0.00676 0.00000 0.00000 0.00000 0.00000 0.00676 D4 -3.11186 0.00000 0.00000 -0.00000 -0.00000 -3.11186 D5 1.27053 0.00000 0.00000 -0.00000 -0.00000 1.27053 D6 -0.83348 -0.00000 0.00000 -0.00000 -0.00000 -0.83348 D7 -2.93207 0.00000 0.00000 -0.00000 -0.00000 -2.93207 D8 0.00187 -0.00000 0.00000 -0.00000 -0.00000 0.00186 D9 3.11518 -0.00000 0.00000 -0.00000 -0.00000 3.11518 D10 -0.00285 0.00000 0.00000 0.00000 0.00000 -0.00285 D11 -3.13384 0.00000 0.00000 0.00000 0.00000 -3.13384 D12 -3.11304 0.00000 0.00000 0.00000 0.00000 -3.11304 D13 0.03915 0.00000 0.00000 0.00000 0.00000 0.03915 D14 -1.56341 0.00000 0.00000 -0.00000 -0.00000 -1.56342 D15 2.57340 -0.00000 0.00000 -0.00000 -0.00000 2.57340 D16 0.53431 -0.00000 0.00000 -0.00000 -0.00000 0.53431 D17 1.54370 0.00000 0.00000 -0.00000 -0.00000 1.54369 D18 -0.60267 -0.00000 0.00000 -0.00001 -0.00001 -0.60268 D19 -2.64176 -0.00000 0.00000 -0.00001 -0.00001 -2.64177 D20 -0.00034 0.00000 0.00000 0.00000 0.00000 -0.00034 D21 3.13367 0.00000 0.00000 0.00000 0.00000 3.13368 D22 -0.00129 -0.00000 0.00000 -0.00000 -0.00000 -0.00129 D23 -3.13516 -0.00000 0.00000 -0.00000 -0.00000 -3.13516 D24 0.00243 -0.00000 0.00000 -0.00000 -0.00000 0.00243 D25 3.13295 0.00000 0.00000 0.00000 0.00000 3.13295 D26 -0.00822 0.00000 0.00000 -0.00000 -0.00000 -0.00822 D27 -3.12400 0.00000 0.00000 0.00000 0.00000 -3.12400 D28 0.01375 0.00000 0.00000 0.00000 0.00000 0.01375 D29 3.14111 0.00000 0.00000 0.00000 0.00000 3.14111 D30 0.92107 -0.00000 0.00000 0.00000 0.00000 0.92107 D31 3.03642 -0.00000 0.00000 0.00000 0.00000 3.03642 D32 -1.13276 0.00000 0.00000 0.00000 0.00000 -1.13276 D33 3.05077 -0.00000 0.00000 0.00000 0.00000 3.05077 D34 -1.11706 -0.00000 0.00000 0.00000 0.00000 -1.11706 D35 0.99694 0.00000 0.00000 0.00001 0.00001 0.99695 D36 -1.14529 -0.00000 0.00000 0.00000 0.00000 -1.14529 D37 0.97006 -0.00000 0.00000 0.00000 0.00000 0.97006 D38 3.08406 0.00000 0.00000 0.00001 0.00001 3.08407 D39 -1.05488 0.00000 0.00000 -0.00000 -0.00000 -1.05488 D40 1.07487 0.00000 0.00000 -0.00000 -0.00000 1.07487 D41 3.13880 0.00000 0.00000 -0.00000 -0.00000 3.13880 D42 3.11775 0.00000 0.00000 -0.00000 -0.00000 3.11775 D43 -1.03568 0.00000 0.00000 -0.00000 -0.00000 -1.03568 D44 1.02825 0.00000 0.00000 -0.00000 -0.00000 1.02825 D45 1.01058 -0.00000 0.00000 -0.00000 -0.00000 1.01057 D46 3.14033 -0.00000 0.00000 -0.00000 -0.00000 3.14033 D47 -1.07892 -0.00000 0.00000 -0.00000 -0.00000 -1.07893 D48 -0.01249 0.00000 0.00000 0.00000 0.00000 -0.01249 D49 -3.14008 0.00000 0.00000 -0.00000 -0.00000 -3.14008 D50 2.06998 -0.00000 0.00000 -0.00000 -0.00000 2.06998 D51 -1.05761 -0.00000 0.00000 -0.00000 -0.00000 -1.05761 D52 -2.11083 0.00000 0.00000 0.00000 0.00000 -2.11083 D53 1.04477 0.00000 0.00000 0.00000 0.00000 1.04477 D54 1.00718 -0.00000 0.00000 -0.00000 -0.00000 1.00718 D55 3.10242 -0.00000 0.00000 -0.00000 -0.00000 3.10242 D56 -1.09012 -0.00000 0.00000 -0.00000 -0.00000 -1.09013 D57 -1.13264 -0.00000 0.00000 -0.00000 -0.00000 -1.13264 D58 0.96261 -0.00000 0.00000 -0.00000 -0.00000 0.96260 D59 3.05324 0.00000 0.00000 -0.00000 -0.00000 3.05324 D60 3.08600 0.00000 0.00000 -0.00000 -0.00000 3.08599 D61 -1.10194 0.00000 0.00000 -0.00000 -0.00000 -1.10195 D62 0.98869 0.00000 0.00000 -0.00000 -0.00000 0.98869 D63 2.36177 0.00000 0.00000 0.00001 0.00001 2.36178 D64 -0.80796 0.00000 0.00000 0.00001 0.00001 -0.80795 D65 -1.77059 0.00000 0.00000 0.00001 0.00001 -1.77057 D66 1.34287 0.00000 0.00000 0.00001 0.00001 1.34288 D67 0.30147 0.00000 0.00000 0.00001 0.00001 0.30148 D68 -2.86826 0.00000 0.00000 0.00001 0.00001 -2.86825 D69 -0.01286 -0.00000 0.00000 -0.00000 -0.00000 -0.01286 D70 -3.13910 -0.00000 0.00000 -0.00000 -0.00000 -3.13910 D71 3.10336 -0.00000 0.00000 0.00000 0.00000 3.10336 D72 -0.02288 0.00000 0.00000 0.00000 0.00000 -0.02288 D73 2.86909 0.00000 0.00000 0.00004 0.00004 2.86913 D74 -0.27395 0.00000 0.00000 0.00004 0.00004 -0.27391 D75 -0.28864 0.00000 0.00000 0.00004 0.00004 -0.28860 D76 2.85150 0.00000 0.00000 0.00004 0.00004 2.85154 D77 3.12972 0.00000 0.00000 0.00000 0.00000 3.12972 D78 -0.03088 0.00000 0.00000 0.00000 0.00000 -0.03088 D79 -0.01044 -0.00000 0.00000 0.00000 0.00000 -0.01044 D80 3.11214 0.00000 0.00000 0.00000 0.00000 3.11215 D81 -3.13286 -0.00000 0.00000 -0.00000 -0.00000 -3.13286 D82 0.00039 0.00000 0.00000 -0.00000 -0.00000 0.00039 D83 0.00732 -0.00000 0.00000 -0.00000 -0.00000 0.00732 D84 3.14057 0.00000 0.00000 -0.00000 -0.00000 3.14057 D85 0.00632 0.00000 0.00000 -0.00000 -0.00000 0.00632 D86 3.13841 0.00000 0.00000 0.00000 0.00000 3.13841 D87 -3.11651 0.00000 0.00000 -0.00000 -0.00000 -3.11651 D88 0.01558 -0.00000 0.00000 -0.00000 -0.00000 0.01558 D89 3.13927 -0.00000 0.00000 -0.00000 -0.00000 3.13927 D90 0.00104 -0.00000 0.00000 -0.00000 -0.00000 0.00104 D91 0.00714 -0.00000 0.00000 -0.00000 -0.00000 0.00714 D92 -3.13108 -0.00000 0.00000 -0.00000 -0.00000 -3.13109 D93 3.14085 -0.00000 0.00000 0.00000 0.00000 3.14085 D94 0.00279 -0.00000 0.00000 -0.00000 -0.00000 0.00279 D95 -0.00411 -0.00000 0.00000 0.00000 0.00000 -0.00411 D96 3.14101 -0.00000 0.00000 0.00000 0.00000 3.14101 D97 -0.00013 0.00000 0.00000 0.00000 0.00000 -0.00013 D98 -3.13335 -0.00000 0.00000 0.00000 0.00000 -3.13335 D99 3.13792 0.00000 0.00000 0.00000 0.00000 3.13792 D100 0.00470 -0.00000 0.00000 0.00000 0.00000 0.00470 D101 -3.12829 -0.00000 0.00000 0.00000 0.00000 -3.12829 D102 0.01275 -0.00000 0.00000 0.00000 0.00000 0.01275 D103 0.00008 0.00000 0.00000 0.00000 0.00000 0.00008 D104 3.14111 0.00000 0.00000 0.00000 0.00000 3.14111 D105 -0.01083 -0.00000 0.00000 -0.00000 -0.00000 -0.01083 D106 3.12856 -0.00000 0.00000 -0.00000 -0.00000 3.12856 D107 -3.13885 -0.00000 0.00000 -0.00000 -0.00000 -3.13886 D108 0.00054 -0.00000 0.00000 -0.00000 -0.00000 0.00054 D109 3.14109 0.00000 0.00000 -0.00000 -0.00000 3.14109 D110 -0.00063 -0.00000 0.00000 -0.00000 -0.00000 -0.00063 D111 0.00006 0.00000 0.00000 0.00000 0.00000 0.00006 D112 3.14153 -0.00000 0.00000 0.00000 0.00000 3.14153 D113 -3.14116 -0.00000 0.00000 -0.00000 -0.00000 -3.14116 D114 0.00016 -0.00000 0.00000 -0.00000 -0.00000 0.00016 D115 0.00055 -0.00000 0.00000 -0.00000 -0.00000 0.00055 D116 -3.14131 -0.00000 0.00000 -0.00000 -0.00000 -3.14131 D117 0.00006 0.00000 0.00000 0.00000 0.00000 0.00006 D118 -3.14080 0.00000 0.00000 0.00000 0.00000 -3.14080 D119 -3.14126 -0.00000 0.00000 0.00000 0.00000 -3.14126 D120 0.00106 -0.00000 0.00000 0.00000 0.00000 0.00106 D121 3.13881 0.00000 0.00000 0.00000 0.00000 3.13882 D122 -0.00061 0.00000 0.00000 0.00000 0.00000 -0.00061 D123 -0.00349 0.00000 0.00000 0.00000 0.00000 -0.00349 D124 3.14026 0.00000 0.00000 0.00000 0.00000 3.14026 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000179 0.000006 NO RMS Displacement 0.000028 0.000004 NO Predicted change in Energy=-1.736605D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965006 7.977807 6.696180 2 9 0 -2.000555 10.814036 2.790444 3 9 0 2.384593 9.355873 -0.047429 4 8 0 1.084284 8.430107 4.473324 5 7 0 1.112234 11.209731 5.093614 6 7 0 2.117112 10.937276 5.953585 7 7 0 2.694600 12.634669 4.573016 8 7 0 -0.488046 7.380430 6.491699 9 7 0 3.764726 4.202470 11.976111 10 6 0 3.038856 11.816497 5.600995 11 6 0 1.474418 12.219245 4.280176 12 6 0 -0.110568 10.438700 5.111385 13 6 0 -0.054000 9.196426 4.179094 14 6 0 -1.351654 8.342117 4.377332 15 6 0 -1.365908 7.116379 3.454369 16 6 0 -1.473553 7.894172 5.808172 17 6 0 -2.183211 7.277921 8.052648 18 6 0 -0.863216 7.031636 7.771603 19 6 0 2.980869 4.684906 11.265097 20 6 0 0.124510 6.436284 8.682369 21 6 0 -0.109845 6.366558 10.063973 22 6 0 0.820458 5.791098 10.913778 23 6 0 2.016713 5.277022 10.391875 24 6 0 2.266430 5.348597 9.014411 25 6 0 1.326447 5.923441 8.173222 26 6 0 0.067773 9.647529 2.727446 27 6 0 1.184456 9.289982 1.969986 28 6 0 1.297013 9.716447 0.655300 29 6 0 0.330568 10.498859 0.042114 30 6 0 -0.788109 10.862855 0.785097 31 6 0 -0.898399 10.436320 2.098821 32 1 0 3.991818 11.872387 6.110065 33 1 0 0.826377 12.616672 3.511537 34 1 0 0.907644 7.989444 5.327673 35 1 0 -2.211413 8.975230 4.141368 36 1 0 -2.733405 7.070024 8.959114 37 1 0 -1.019839 6.780945 10.485377 38 1 0 0.631564 5.744507 11.980849 39 1 0 3.191770 4.951534 8.610887 40 1 0 1.515266 5.972366 7.106721 41 1 0 1.959305 8.679499 2.416379 42 1 0 0.452557 10.813419 -0.988215 43 1 0 -1.576565 11.472912 0.358251 44 1 0 -0.940311 11.089424 4.830624 45 1 0 -0.256494 10.114574 6.143209 46 1 0 -0.483926 6.497377 3.634077 47 1 0 -2.259253 6.513441 3.636411 48 1 0 -1.368448 7.423869 2.405821 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.922310 0.000000 3 F 8.717428 5.423034 0.000000 4 O 4.641381 4.246344 4.794273 0.000000 5 N 5.444028 3.892380 5.611240 2.848131 0.000000 6 N 5.927717 5.193826 6.211647 3.089305 1.350393 7 N 7.630552 5.341979 5.674074 4.503487 2.192111 8 N 2.556170 5.270353 7.410441 2.765481 4.379393 9 N 9.349873 12.701486 13.154005 9.019396 10.173799 10 C 7.209808 5.856602 6.195759 4.069352 2.082660 11 C 6.598133 4.033528 5.268347 3.814063 1.346097 12 C 4.088446 3.016570 5.831955 2.422651 1.445700 13 C 4.036671 2.886882 4.882177 1.403391 2.499969 14 C 2.848277 3.008267 5.879265 2.439416 3.847988 15 C 3.715980 3.810019 5.598588 2.961013 5.058047 16 C 1.737810 4.232023 7.163095 2.934550 4.264953 17 C 1.714949 6.342575 9.528587 4.981528 5.922412 18 C 2.543481 6.357046 8.779955 4.077637 5.341395 19 C 8.189727 11.584497 12.253437 7.984469 9.173458 20 C 3.983258 7.641688 9.478468 4.755267 6.053144 21 C 4.700010 8.732644 10.835067 6.077791 7.046578 22 C 6.074502 9.958744 11.631948 6.965158 7.957451 23 C 6.765347 10.226374 11.213895 6.770570 8.005416 24 C 6.297211 9.317508 9.909045 5.613791 7.145468 25 C 4.981831 7.997572 8.971085 4.475630 6.121660 26 C 5.266553 2.375434 3.626658 2.358708 3.021610 27 C 6.424698 3.624940 2.348326 2.648795 3.667111 28 C 7.594729 4.078909 1.344125 4.034504 4.686435 29 C 7.841754 3.617567 2.352329 4.948074 5.160813 30 C 6.928441 2.343892 3.609727 4.798660 4.721753 31 C 5.608107 1.354903 4.068389 3.687030 3.689119 32 H 7.994291 6.931704 6.843300 4.793951 3.124786 33 H 6.784955 3.429434 5.072187 4.303356 2.136391 34 H 4.107355 4.782622 5.739358 0.977393 3.235256 35 H 2.844261 2.291433 6.230103 3.356929 4.116600 36 H 2.449199 7.253080 10.608337 6.045402 6.846035 37 H 4.424270 8.742975 11.364877 6.579655 7.295957 38 H 6.771312 10.820893 12.680480 7.986260 8.805323 39 H 7.122522 9.757393 9.747624 5.801844 7.474002 40 H 4.925766 7.377873 7.961515 3.627812 5.625391 41 H 6.561853 4.514052 2.590116 2.249195 3.779840 42 H 8.875267 4.505111 2.596590 5.992300 6.130325 43 H 7.369727 2.555279 4.509679 5.768241 5.451841 44 H 4.154739 2.315662 6.152690 3.361341 2.072819 45 H 3.493936 3.843440 6.773106 2.724634 2.043143 46 H 4.209977 4.652465 5.472924 2.626607 5.185003 47 H 3.464772 4.390638 6.573842 3.943764 5.962005 48 H 4.611185 3.469975 4.882253 3.361991 5.264102 6 7 8 9 10 6 N 0.000000 7 N 2.262876 0.000000 8 N 4.441573 6.435651 0.000000 9 N 9.183848 11.271778 7.633104 0.000000 10 C 1.321727 1.358182 5.736818 9.957028 0.000000 11 C 2.203814 1.321808 5.670647 11.346436 2.086681 12 C 2.433194 3.602927 3.376503 10.051514 3.472307 13 C 3.300471 4.419444 2.972269 10.015775 4.295618 14 C 4.609963 5.902242 2.478146 10.052634 5.731077 15 C 5.742540 6.941947 3.172655 10.365055 6.789777 16 C 4.708981 6.432062 1.304747 8.894476 5.982424 17 C 6.024095 8.037140 2.306654 7.760794 7.340249 18 C 5.238470 7.367699 1.378609 6.862938 6.544662 19 C 8.249265 10.395414 6.487260 1.163064 9.107415 20 C 5.628113 7.868425 2.462858 5.393499 6.850910 21 C 6.538049 8.792311 3.732574 4.832375 7.715849 22 C 7.264157 9.515889 4.877801 3.510129 8.333810 23 C 7.193537 9.404978 5.090139 2.592299 8.170804 24 C 6.373719 8.543779 4.252006 3.511434 7.354032 25 C 5.539899 7.737823 2.871014 4.834140 6.654081 26 C 4.033759 4.385128 4.429253 11.351385 4.667873 27 C 4.410498 4.499248 5.185513 11.517947 4.796489 28 C 5.498619 5.081118 6.535057 12.831769 5.648374 29 C 6.191077 5.538899 7.210539 13.923298 6.322353 30 C 5.929513 5.442142 6.691983 13.795936 6.224787 31 C 4.919703 4.885081 5.366958 12.576426 5.447210 32 H 2.100819 2.150900 6.355510 9.658659 1.081856 33 H 3.232641 2.148794 6.166629 12.291530 3.146614 34 H 3.247198 5.033967 1.916718 8.167364 4.388975 35 H 5.086244 6.135696 3.322264 10.948821 6.145619 36 H 6.893210 8.925601 3.350541 7.716919 8.192982 37 H 6.903092 9.111485 4.073285 5.635858 8.104750 38 H 8.093183 10.325039 5.836141 3.492078 9.130534 39 H 6.636659 8.693799 4.891987 3.494869 7.497369 40 H 5.132472 7.224733 2.524708 5.648324 6.224339 41 H 4.199320 4.564549 4.928016 10.709426 4.598692 42 H 7.139655 6.266658 8.283675 14.924774 7.149322 43 H 6.725914 6.112019 7.453353 14.709296 6.993321 44 H 3.260678 3.958121 4.089053 10.982964 4.117752 45 H 2.519285 4.186327 2.765973 9.227455 3.748315 46 H 5.644309 6.975026 2.990953 9.638836 6.676212 47 H 6.640195 7.930152 3.470089 10.544170 7.749320 48 H 6.089318 6.953958 4.179880 11.327725 6.994902 11 12 13 14 15 11 C 0.000000 12 C 2.524565 0.000000 13 C 3.388763 1.554224 0.000000 14 C 4.798775 2.544560 1.566221 0.000000 15 C 5.898191 3.919107 2.563772 1.534438 0.000000 16 C 5.452666 2.969489 2.522874 1.504267 2.481318 17 C 7.212938 4.789301 4.818571 3.915603 4.673141 18 C 6.675768 4.387633 4.271682 3.671104 4.347228 19 C 10.383871 8.973923 8.931723 8.921169 9.263585 20 C 7.392171 5.369034 5.284859 4.934025 5.478673 21 C 8.379507 6.411745 6.530166 6.146772 6.769548 22 C 9.260314 7.492315 7.597165 7.345127 7.885389 23 C 9.265064 7.684518 7.632053 7.544231 7.934378 24 C 8.381293 6.840532 6.600793 6.599560 6.872627 25 C 7.403705 5.641579 5.345196 5.237461 5.562324 26 C 3.317128 2.518119 1.524994 2.537912 2.998430 27 C 3.741876 3.586785 2.534301 3.622929 3.665010 28 C 4.408536 4.728596 3.809564 4.770508 4.656855 29 C 4.714794 5.088784 4.354173 5.125965 5.095359 30 C 4.378858 4.399516 3.851639 4.424462 4.636265 31 C 3.683394 3.113876 2.564739 3.127737 3.616364 32 H 3.131471 4.458967 5.220925 6.634595 7.640521 33 H 1.081069 2.860235 3.594270 4.874960 5.921369 34 H 4.394280 2.661276 1.923745 2.476278 3.072548 35 H 4.912051 2.737924 2.169051 1.093480 2.154571 36 H 8.130972 5.747370 5.877872 4.951785 5.672249 37 H 8.619799 6.563973 6.821774 6.313127 7.047507 38 H 10.096187 8.353188 8.558804 8.276122 8.864129 39 H 8.632727 7.298009 6.942256 7.075432 7.214476 40 H 6.856713 5.154885 4.629056 4.613514 4.790575 41 H 4.029722 3.826515 2.725394 3.862850 3.818090 42 H 5.547656 6.136990 5.438046 6.176699 6.059000 43 H 5.024640 5.080455 4.701004 5.099557 5.348804 44 H 2.722206 1.091211 2.189402 2.814671 4.226145 45 H 3.300998 1.091336 2.177555 2.731172 4.177300 46 H 6.082132 4.225620 2.786888 2.169895 1.092406 47 H 6.849155 4.711693 3.515118 2.171810 1.093040 48 H 5.881388 4.241644 2.830941 2.174930 1.092708 16 17 18 19 20 16 C 0.000000 17 C 2.433321 0.000000 18 C 2.229695 1.371871 0.000000 19 C 7.740755 6.611451 5.699880 0.000000 20 C 3.597256 2.535839 1.469537 4.230437 0.000000 21 C 4.722832 3.029003 2.502969 3.717952 1.403073 22 C 5.979350 4.406670 3.774514 2.452440 2.424829 23 C 6.327856 5.207201 4.270654 1.429236 2.801202 24 C 5.545033 4.944349 3.764555 2.452855 2.425106 25 C 4.161399 3.763888 2.486768 3.718975 1.402459 26 C 3.865337 6.248180 5.757878 10.295885 6.765828 27 C 4.872881 7.237979 6.553766 10.527721 7.370425 28 C 6.127709 8.531068 7.906742 11.862527 8.750318 29 C 6.579261 8.992340 8.555218 12.914390 9.549920 30 C 5.874879 8.222856 7.968385 12.735881 9.099138 31 C 4.533499 6.861070 6.616160 11.495569 7.771083 32 H 6.766655 7.938119 7.054426 8.902598 7.150107 33 H 5.732907 7.627685 7.224646 11.299223 8.088715 34 H 2.431061 4.181524 3.166408 7.104312 3.778835 35 H 2.119283 4.263773 4.332874 9.803784 5.702935 36 H 3.492116 1.080562 2.215685 6.607516 2.940390 37 H 4.829221 2.742005 2.729825 4.583341 2.163138 38 H 6.866915 5.070018 4.648529 2.674751 3.408171 39 H 6.187048 5.883377 4.634019 2.675892 3.408471 40 H 3.783200 4.034598 2.687246 4.593216 2.152228 41 H 4.889327 7.133890 6.273795 9.762181 6.903703 42 H 7.643480 10.059037 9.631592 13.931787 10.620128 43 H 6.520708 8.784630 8.671308 13.631087 9.876853 44 H 3.383724 5.143325 5.012080 9.889183 6.133636 45 H 2.554147 3.924895 3.538966 8.136064 4.485790 46 H 2.767144 4.797977 4.189083 8.574515 5.085192 47 H 2.690779 4.482562 4.395141 9.433943 5.581216 48 H 3.436310 5.707171 5.403770 10.242327 6.526814 21 22 23 24 25 21 C 0.000000 22 C 1.385203 0.000000 23 C 2.411816 1.402741 0.000000 24 C 2.790073 2.427806 1.401745 0.000000 25 C 2.415414 2.790016 2.411793 1.386223 0.000000 26 C 8.038716 9.080454 9.035662 7.927222 6.716366 27 C 8.702542 9.610729 9.366147 8.144268 7.059312 28 C 10.085838 10.994173 10.725080 9.481171 8.420624 29 C 10.849310 11.857322 11.714444 10.524964 9.383024 30 C 10.333164 11.441172 11.461184 10.366237 9.135292 31 C 8.979333 10.111184 10.192693 9.150216 7.887608 32 H 7.922826 8.373485 8.107636 7.346565 6.837453 33 H 9.103563 10.068847 10.130470 9.229317 8.171947 34 H 5.108971 6.003741 5.850933 4.734175 3.541316 35 H 6.804337 8.074434 8.403727 7.546529 6.171362 36 H 2.932345 4.252800 5.275536 5.288168 4.291232 37 H 1.085076 2.133078 3.389864 3.874911 3.403885 38 H 2.147336 1.084662 2.159171 3.410175 3.874649 39 H 3.874843 3.410468 2.158384 1.084778 2.148391 40 H 3.397309 3.874184 3.395171 2.143039 1.084191 41 H 8.253288 9.046857 8.671141 7.397517 6.413860 42 H 11.926514 12.923487 12.751656 11.541531 10.421492 43 H 11.064681 12.224888 12.327786 11.278517 10.014883 44 H 7.098104 8.256957 8.570619 7.793867 6.557326 45 H 5.426004 6.527680 6.827923 6.109295 4.918561 46 H 6.442096 7.429286 7.308234 6.150784 4.920436 47 H 6.779018 7.935142 8.090051 7.124715 5.812745 48 H 7.832578 8.935469 8.935622 7.822567 6.540387 26 27 28 29 30 26 C 0.000000 27 C 1.395910 0.000000 28 C 2.410305 1.386701 0.000000 29 C 2.829280 2.430473 1.386428 0.000000 30 C 2.445868 2.787276 2.383030 1.391386 0.000000 31 C 1.396728 2.380961 2.724299 2.396730 1.385629 32 H 5.638283 5.629419 6.454805 7.218820 7.226489 33 H 3.163240 3.683947 4.097669 4.094857 3.621590 34 H 3.196218 3.611382 4.996520 5.879396 5.636228 35 H 2.765114 4.043006 5.001113 5.058359 4.105299 36 H 7.302316 8.314189 9.602142 10.032832 9.218693 37 H 8.341805 9.146916 10.517385 11.167283 10.526687 38 H 10.058674 10.634541 12.020282 12.854098 12.391846 39 H 8.150252 8.182481 9.464980 10.601092 10.584241 40 H 5.897467 6.123892 7.462346 8.473565 8.317773 41 H 2.147496 1.082750 2.148322 3.405875 3.869937 42 H 3.913246 3.406977 2.148860 1.084163 2.164793 43 H 3.413056 3.871190 3.380956 2.164689 1.084449 44 H 2.742016 3.991976 4.931938 4.989361 4.054725 45 H 3.462762 4.491333 5.717432 6.141309 5.436167 46 H 3.324126 3.653949 4.733632 5.438516 5.221745 47 H 4.007964 4.727079 5.638554 5.959001 5.404781 48 H 2.666616 3.192123 3.927457 4.234303 3.845799 31 32 33 34 35 31 C 0.000000 32 H 6.485876 0.000000 33 H 3.118422 4.162490 0.000000 34 H 4.435592 5.020110 4.971538 0.000000 35 H 2.833865 7.123858 4.783822 3.479599 0.000000 36 H 7.858932 8.741189 8.550640 5.223977 5.207010 37 H 9.149363 8.377520 9.278937 5.637161 6.817711 38 H 11.045741 9.127339 10.908431 7.027142 8.943017 39 H 9.445600 7.402188 9.505408 5.022512 8.084622 40 H 7.129637 6.475869 7.585955 2.757322 5.630155 41 H 3.369531 5.288569 4.240781 3.171403 4.523045 42 H 3.390734 8.002085 4.862019 6.933424 6.065336 43 H 2.136356 8.015600 4.126201 6.557514 4.577491 44 H 2.809101 5.155181 2.682101 3.643057 2.561365 45 H 4.107632 4.597734 3.789301 2.556656 3.021122 46 H 4.247832 7.419807 6.259208 2.651603 3.062893 47 H 4.427763 8.597276 6.840039 3.881777 2.513499 48 H 3.064320 7.889435 5.745004 3.746691 2.475770 36 37 38 39 40 36 H 0.000000 37 H 2.312867 0.000000 38 H 4.712844 2.457188 0.000000 39 H 6.302139 4.959649 4.305822 0.000000 40 H 4.763130 4.300683 4.958828 2.472909 0.000000 41 H 8.210926 8.808436 10.092382 7.334073 5.433696 42 H 11.095616 12.250392 13.925607 11.576171 9.491740 43 H 9.731317 11.175114 13.144400 11.548653 9.238900 44 H 6.034500 7.109539 9.064472 8.308921 6.115125 45 H 4.830496 5.527224 7.346031 6.681088 4.607100 46 H 5.808966 6.878076 8.454569 6.377226 4.041245 47 H 5.372688 6.965346 8.864409 7.543118 5.155852 48 H 6.703280 8.112590 9.924791 8.087699 5.702730 41 42 43 44 45 41 H 0.000000 42 H 4.291290 0.000000 43 H 4.953930 2.522942 0.000000 44 H 4.477063 5.989587 4.533653 0.000000 45 H 4.567107 7.200580 6.087151 1.772235 0.000000 46 H 3.494828 6.393028 6.056472 4.767275 4.408127 47 H 4.896582 6.872473 5.984041 4.909722 4.823198 48 H 3.556777 5.130749 4.542092 4.415797 4.737553 46 47 48 46 H 0.000000 47 H 1.775401 0.000000 48 H 1.774650 1.771091 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2295882 0.0722157 0.0655256 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2351705191 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-53453.chk" B after Tr= -0.000017 -0.000009 0.000013 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40649283. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 740. Iteration 1 A*A^-1 deviation from orthogonality is 1.98D-15 for 2953 2816. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 1018. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3642 725. Error on total polarization charges = 0.00935 SCF Done: E(RAPF) = -1794.20712089 A.U. after 4 cycles NFock= 4 Conv=0.38D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000158 0.000000317 -0.000000103 2 9 0.000000407 0.000000720 0.000000544 3 9 0.000000037 0.000000686 0.000000037 4 8 0.000000014 -0.000000061 0.000000071 5 7 0.000000283 0.000000072 0.000000460 6 7 0.000000503 -0.000000343 0.000000245 7 7 0.000000624 -0.000000122 0.000000720 8 7 -0.000000272 0.000000001 -0.000000121 9 7 -0.000000484 -0.000001643 -0.000000896 10 6 0.000000460 -0.000000447 0.000000649 11 6 0.000000490 -0.000000072 0.000000617 12 6 0.000000137 -0.000000039 0.000000348 13 6 0.000000060 0.000000450 0.000000008 14 6 -0.000000018 0.000000535 0.000000010 15 6 -0.000000179 0.000000562 -0.000000231 16 6 0.000000134 0.000000095 -0.000000051 17 6 -0.000000099 -0.000000125 -0.000000138 18 6 -0.000000106 -0.000000290 -0.000000304 19 6 -0.000000376 -0.000001408 -0.000000742 20 6 -0.000000215 -0.000000556 -0.000000282 21 6 -0.000000160 -0.000000749 -0.000000378 22 6 -0.000000083 -0.000001107 -0.000000550 23 6 -0.000000448 -0.000001063 -0.000000679 24 6 -0.000000386 -0.000000923 -0.000000535 25 6 -0.000000230 -0.000000695 -0.000000453 26 6 -0.000000002 0.000000550 0.000000148 27 6 0.000000005 0.000000546 0.000000092 28 6 0.000000033 0.000000642 0.000000406 29 6 0.000000155 0.000001000 0.000000233 30 6 0.000000212 0.000001013 0.000000387 31 6 0.000000129 0.000000706 0.000000675 32 1 0.000000478 -0.000000602 0.000000493 33 1 0.000000506 0.000000294 0.000000680 34 1 -0.000000095 -0.000000031 -0.000000100 35 1 -0.000000011 0.000000629 0.000000089 36 1 -0.000000086 -0.000000204 -0.000000129 37 1 -0.000000142 -0.000000672 -0.000000282 38 1 -0.000000213 -0.000001206 -0.000000522 39 1 -0.000000454 -0.000000969 -0.000000700 40 1 -0.000000348 -0.000000452 -0.000000510 41 1 -0.000000092 0.000000363 -0.000000084 42 1 0.000000155 0.000001148 0.000000369 43 1 0.000000251 0.000001202 0.000000577 44 1 0.000000323 0.000000344 0.000000382 45 1 0.000000237 -0.000000062 0.000000306 46 1 -0.000000378 0.000000457 -0.000000351 47 1 -0.000000363 0.000000701 -0.000000274 48 1 -0.000000234 0.000000806 -0.000000131 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001643 RMS 0.000000500 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000498 RMS 0.000000068 Search for a local minimum. Step number 228 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 228 DE= -3.09D-11 DEPred=-1.74D-11 R= 1.78D+00 Trust test= 1.78D+00 RLast= 8.33D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 0 -1 0 0 ITU= -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 ITU= 0 -1 -1 -1 0 0 -1 0 -1 -1 -1 0 -1 0 0 0 -1 -1 0 -1 ITU= -1 0 0 -1 0 0 -1 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 0 ITU= -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 Eigenvalues --- 0.00222 0.00286 0.00302 0.00402 0.00504 Eigenvalues --- 0.00813 0.00948 0.01268 0.01473 0.01637 Eigenvalues --- 0.01795 0.01929 0.02049 0.02068 0.02079 Eigenvalues --- 0.02129 0.02143 0.02154 0.02175 0.02186 Eigenvalues --- 0.02195 0.02202 0.02213 0.02229 0.02234 Eigenvalues --- 0.02255 0.02268 0.02290 0.02305 0.02413 Eigenvalues --- 0.02476 0.02502 0.03123 0.04586 0.04694 Eigenvalues --- 0.04884 0.05088 0.05497 0.05563 0.05582 Eigenvalues --- 0.05801 0.06104 0.06284 0.06627 0.07318 Eigenvalues --- 0.07400 0.08459 0.08638 0.09900 0.12600 Eigenvalues --- 0.15078 0.15507 0.15784 0.15944 0.15959 Eigenvalues --- 0.15994 0.16001 0.16002 0.16011 0.16021 Eigenvalues --- 0.16026 0.16121 0.16191 0.16967 0.18637 Eigenvalues --- 0.19119 0.19349 0.20690 0.21998 0.22062 Eigenvalues --- 0.22355 0.22818 0.23015 0.23409 0.23760 Eigenvalues --- 0.23982 0.24477 0.24678 0.24852 0.24981 Eigenvalues --- 0.25087 0.25173 0.25808 0.26404 0.26583 Eigenvalues --- 0.27226 0.28521 0.29405 0.30088 0.31096 Eigenvalues --- 0.32188 0.33623 0.34445 0.34502 0.34532 Eigenvalues --- 0.34671 0.34741 0.34816 0.34997 0.35354 Eigenvalues --- 0.35415 0.35439 0.35466 0.35496 0.35577 Eigenvalues --- 0.35686 0.35982 0.36126 0.36543 0.37110 Eigenvalues --- 0.39627 0.40892 0.41299 0.42137 0.42340 Eigenvalues --- 0.42872 0.44216 0.45320 0.45568 0.46570 Eigenvalues --- 0.46785 0.46879 0.47225 0.47366 0.47549 Eigenvalues --- 0.47935 0.48504 0.49181 0.51298 0.51475 Eigenvalues --- 0.52637 0.53756 0.54057 0.56218 0.59269 Eigenvalues --- 0.65091 0.67583 1.26679 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 228 227 226 225 224 223 222 221 220 219 RFO step: Lambda=-5.19741204D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.21648123D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001739 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28399 0.00000 0.00000 0.00000 0.00000 3.28399 R2 3.24078 0.00000 0.00000 0.00000 0.00000 3.24078 R3 2.56040 -0.00000 0.00000 -0.00000 -0.00000 2.56039 R4 2.54003 0.00000 0.00000 0.00000 0.00000 2.54003 R5 2.65202 0.00000 0.00000 0.00000 0.00000 2.65202 R6 1.84701 0.00000 0.00000 -0.00000 -0.00000 1.84701 R7 2.55187 0.00000 0.00000 0.00000 0.00000 2.55187 R8 2.54376 -0.00000 0.00000 -0.00000 -0.00000 2.54375 R9 2.73198 0.00000 0.00000 0.00000 0.00000 2.73198 R10 2.49770 -0.00000 0.00000 -0.00000 -0.00000 2.49770 R11 2.56659 0.00000 0.00000 0.00000 0.00000 2.56659 R12 2.49785 0.00000 0.00000 0.00000 0.00000 2.49785 R13 2.46561 -0.00000 0.00000 -0.00000 -0.00000 2.46561 R14 2.60519 -0.00000 0.00000 -0.00000 -0.00000 2.60519 R15 2.19787 -0.00000 0.00000 -0.00000 -0.00000 2.19787 R16 2.04441 -0.00000 0.00000 -0.00000 -0.00000 2.04441 R17 2.04293 0.00000 0.00000 0.00000 0.00000 2.04293 R18 2.93706 -0.00000 0.00000 -0.00000 -0.00000 2.93706 R19 2.06209 0.00000 0.00000 0.00000 0.00000 2.06209 R20 2.06233 0.00000 0.00000 0.00000 0.00000 2.06233 R21 2.95973 -0.00000 0.00000 -0.00000 -0.00000 2.95973 R22 2.88182 -0.00000 0.00000 -0.00000 -0.00000 2.88182 R23 2.89967 -0.00000 0.00000 -0.00000 -0.00000 2.89967 R24 2.84265 0.00000 0.00000 0.00000 0.00000 2.84265 R25 2.06638 0.00000 0.00000 0.00000 0.00000 2.06638 R26 2.06435 -0.00000 0.00000 -0.00000 -0.00000 2.06435 R27 2.06555 0.00000 0.00000 0.00000 0.00000 2.06555 R28 2.06492 -0.00000 0.00000 -0.00000 -0.00000 2.06492 R29 2.59246 0.00000 0.00000 -0.00000 -0.00000 2.59246 R30 2.04197 0.00000 0.00000 0.00000 0.00000 2.04197 R31 2.77702 0.00000 0.00000 0.00000 0.00000 2.77702 R32 2.70086 -0.00000 0.00000 0.00000 0.00000 2.70086 R33 2.65142 -0.00000 0.00000 -0.00000 -0.00000 2.65142 R34 2.65026 0.00000 0.00000 0.00000 0.00000 2.65026 R35 2.61765 0.00000 0.00000 0.00000 0.00000 2.61765 R36 2.05050 0.00000 0.00000 0.00000 0.00000 2.05050 R37 2.65080 -0.00000 0.00000 -0.00000 -0.00000 2.65080 R38 2.04971 -0.00000 0.00000 -0.00000 -0.00000 2.04971 R39 2.64891 -0.00000 0.00000 -0.00000 -0.00000 2.64891 R40 2.61958 -0.00000 0.00000 -0.00000 -0.00000 2.61958 R41 2.04993 -0.00000 0.00000 -0.00000 -0.00000 2.04993 R42 2.04882 0.00000 0.00000 0.00000 0.00000 2.04882 R43 2.63789 -0.00000 0.00000 -0.00000 -0.00000 2.63789 R44 2.63943 -0.00000 0.00000 -0.00000 -0.00000 2.63943 R45 2.62049 -0.00000 0.00000 -0.00000 -0.00000 2.62049 R46 2.04610 -0.00000 0.00000 -0.00000 -0.00000 2.04610 R47 2.61997 0.00000 0.00000 0.00000 0.00000 2.61997 R48 2.62934 0.00000 0.00000 0.00000 0.00000 2.62934 R49 2.04877 0.00000 0.00000 0.00000 0.00000 2.04877 R50 2.61846 0.00000 0.00000 0.00000 0.00000 2.61846 R51 2.04931 0.00000 0.00000 0.00000 0.00000 2.04931 A1 1.56409 -0.00000 0.00000 -0.00000 -0.00000 1.56409 A2 1.85758 -0.00000 0.00000 0.00000 0.00000 1.85758 A3 1.91338 -0.00000 0.00000 -0.00000 -0.00000 1.91338 A4 2.11061 0.00000 0.00000 0.00000 0.00000 2.11061 A5 2.25878 0.00000 0.00000 0.00000 0.00000 2.25878 A6 1.78733 0.00000 0.00000 0.00000 0.00000 1.78733 A7 1.78476 0.00000 0.00000 -0.00000 -0.00000 1.78476 A8 1.96107 0.00000 0.00000 0.00000 0.00000 1.96107 A9 2.01072 -0.00000 0.00000 -0.00000 -0.00000 2.01072 A10 2.12132 0.00000 0.00000 0.00000 0.00000 2.12132 A11 2.15113 -0.00000 0.00000 -0.00000 -0.00000 2.15113 A12 1.92858 0.00000 0.00000 0.00000 0.00000 1.92858 A13 2.14607 0.00000 0.00000 0.00000 0.00000 2.14607 A14 2.20848 -0.00000 0.00000 -0.00000 -0.00000 2.20848 A15 1.96939 0.00000 0.00000 0.00000 0.00000 1.96939 A16 1.89858 -0.00000 0.00000 -0.00000 -0.00000 1.89858 A17 1.85784 -0.00000 0.00000 0.00000 0.00000 1.85784 A18 1.92835 -0.00000 0.00000 -0.00000 -0.00000 1.92835 A19 1.91199 -0.00000 0.00000 0.00000 0.00000 1.91199 A20 1.89515 0.00000 0.00000 0.00000 0.00000 1.89515 A21 1.91794 0.00000 0.00000 0.00000 0.00000 1.91794 A22 1.92584 0.00000 0.00000 -0.00000 -0.00000 1.92584 A23 1.87164 0.00000 0.00000 0.00000 0.00000 1.87165 A24 1.90700 -0.00000 0.00000 -0.00000 -0.00000 1.90699 A25 1.91502 -0.00000 0.00000 -0.00000 -0.00000 1.91502 A26 1.92623 -0.00000 0.00000 -0.00000 -0.00000 1.92622 A27 1.94689 0.00000 0.00000 0.00000 0.00000 1.94689 A28 1.92833 0.00000 0.00000 -0.00000 -0.00000 1.92833 A29 1.88421 -0.00000 0.00000 -0.00000 -0.00000 1.88421 A30 1.91082 -0.00000 0.00000 0.00000 0.00000 1.91082 A31 1.90224 -0.00000 0.00000 -0.00000 -0.00000 1.90224 A32 1.89015 0.00000 0.00000 0.00000 0.00000 1.89015 A33 1.92431 0.00000 0.00000 0.00000 0.00000 1.92431 A34 1.92629 -0.00000 0.00000 -0.00000 -0.00000 1.92629 A35 1.93096 -0.00000 0.00000 -0.00000 -0.00000 1.93096 A36 1.89643 0.00000 0.00000 0.00000 0.00000 1.89643 A37 1.89567 0.00000 0.00000 0.00000 0.00000 1.89567 A38 1.88930 0.00000 0.00000 0.00000 0.00000 1.88930 A39 1.98177 -0.00000 0.00000 0.00000 0.00000 1.98177 A40 2.14274 -0.00000 0.00000 -0.00000 -0.00000 2.14274 A41 2.15838 0.00000 0.00000 0.00000 0.00000 2.15838 A42 1.92822 0.00000 0.00000 -0.00000 -0.00000 1.92822 A43 2.10590 0.00000 0.00000 0.00000 0.00000 2.10590 A44 2.24879 -0.00000 0.00000 -0.00000 -0.00000 2.24879 A45 1.98955 -0.00000 0.00000 0.00000 0.00000 1.98955 A46 2.08860 0.00000 0.00000 0.00000 0.00000 2.08860 A47 2.20493 -0.00000 0.00000 -0.00000 -0.00000 2.20493 A48 2.11548 0.00000 0.00000 -0.00000 -0.00000 2.11548 A49 2.09345 -0.00000 0.00000 -0.00000 -0.00000 2.09345 A50 2.07426 -0.00000 0.00000 0.00000 0.00000 2.07426 A51 2.10897 -0.00000 0.00000 -0.00000 -0.00000 2.10897 A52 2.09847 -0.00000 0.00000 -0.00000 -0.00000 2.09847 A53 2.07560 0.00000 0.00000 0.00000 0.00000 2.07560 A54 2.09063 0.00000 0.00000 -0.00000 -0.00000 2.09063 A55 2.09951 -0.00000 0.00000 0.00000 0.00000 2.09951 A56 2.09301 -0.00000 0.00000 -0.00000 -0.00000 2.09301 A57 2.09417 -0.00000 0.00000 -0.00000 -0.00000 2.09417 A58 2.09597 -0.00000 0.00000 -0.00000 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0.00000 0.00000 0.00000 2.12003 A78 2.08259 -0.00000 0.00000 -0.00000 -0.00000 2.08259 A79 2.11945 0.00000 0.00000 0.00000 0.00000 2.11945 A80 2.08114 0.00000 0.00000 -0.00000 -0.00000 2.08114 A81 2.08334 -0.00000 0.00000 -0.00000 -0.00000 2.08334 A82 2.05206 0.00000 0.00000 0.00000 0.00000 2.05206 A83 2.14778 0.00000 0.00000 0.00000 0.00000 2.14778 A84 3.14103 -0.00000 0.00000 0.00000 0.00000 3.14103 A85 3.14245 0.00000 0.00000 0.00000 0.00000 3.14245 D1 0.00082 0.00000 0.00000 -0.00000 -0.00000 0.00082 D2 3.11686 0.00000 0.00000 0.00000 0.00000 3.11687 D3 0.00676 -0.00000 0.00000 0.00000 0.00000 0.00676 D4 -3.11186 -0.00000 0.00000 0.00000 0.00000 -3.11186 D5 1.27053 -0.00000 0.00000 0.00000 0.00000 1.27053 D6 -0.83348 0.00000 0.00000 0.00000 0.00000 -0.83348 D7 -2.93207 -0.00000 0.00000 0.00000 0.00000 -2.93207 D8 0.00186 0.00000 0.00000 0.00000 0.00000 0.00187 D9 3.11518 0.00000 0.00000 0.00000 0.00000 3.11518 D10 -0.00285 -0.00000 0.00000 -0.00000 -0.00000 -0.00285 D11 -3.13384 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-0.00000 0.00106 D121 3.13882 -0.00000 0.00000 -0.00000 -0.00000 3.13881 D122 -0.00061 -0.00000 0.00000 -0.00000 -0.00000 -0.00061 D123 -0.00349 -0.00000 0.00000 -0.00000 -0.00000 -0.00349 D124 3.14026 -0.00000 0.00000 -0.00000 -0.00000 3.14026 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000111 0.000006 NO RMS Displacement 0.000017 0.000004 NO Predicted change in Energy=-8.366003D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965000 7.977811 6.696178 2 9 0 -2.000556 10.814029 2.790448 3 9 0 2.384593 9.355883 -0.047434 4 8 0 1.084290 8.430111 4.473325 5 7 0 1.112229 11.209735 5.093616 6 7 0 2.117104 10.937282 5.953591 7 7 0 2.694591 12.634680 4.573028 8 7 0 -0.488042 7.380427 6.491697 9 7 0 3.764717 4.202454 11.976112 10 6 0 3.038846 11.816508 5.601008 11 6 0 1.474413 12.219251 4.280181 12 6 0 -0.110571 10.438700 5.111381 13 6 0 -0.053996 9.196426 4.179092 14 6 0 -1.351647 8.342113 4.377329 15 6 0 -1.365897 7.116374 3.454367 16 6 0 -1.473548 7.894169 5.808170 17 6 0 -2.183206 7.277926 8.052647 18 6 0 -0.863212 7.031637 7.771602 19 6 0 2.980863 4.684895 11.265097 20 6 0 0.124512 6.436284 8.682369 21 6 0 -0.109831 6.366585 10.063976 22 6 0 0.820470 5.791122 10.913782 23 6 0 2.016710 5.277015 10.391875 24 6 0 2.266416 5.348562 9.014408 25 6 0 1.326435 5.923411 8.173219 26 6 0 0.067775 9.647529 2.727444 27 6 0 1.184459 9.289986 1.969983 28 6 0 1.297013 9.716452 0.655297 29 6 0 0.330563 10.498860 0.042112 30 6 0 -0.788114 10.862853 0.785097 31 6 0 -0.898400 10.436316 2.098821 32 1 0 3.991805 11.872402 6.110083 33 1 0 0.826374 12.616677 3.511539 34 1 0 0.907649 7.989448 5.327673 35 1 0 -2.211408 8.975224 4.141363 36 1 0 -2.733399 7.070031 8.959114 37 1 0 -1.019813 6.780998 10.485382 38 1 0 0.631586 5.744553 11.980856 39 1 0 3.191744 4.951476 8.610882 40 1 0 1.515244 5.972315 7.106715 41 1 0 1.959311 8.679506 2.416374 42 1 0 0.452549 10.813421 -0.988217 43 1 0 -1.576573 11.472906 0.358252 44 1 0 -0.940314 11.089422 4.830614 45 1 0 -0.256502 10.114575 6.143205 46 1 0 -0.483915 6.497373 3.634079 47 1 0 -2.259242 6.513436 3.636407 48 1 0 -1.368434 7.423864 2.405819 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.922298 0.000000 3 F 8.717427 5.423033 0.000000 4 O 4.641380 4.246341 4.794278 0.000000 5 N 5.444018 3.892377 5.611245 2.848131 0.000000 6 N 5.927705 5.193822 6.211657 3.089304 1.350393 7 N 7.630542 5.341982 5.674089 4.503489 2.192111 8 N 2.556170 5.270348 7.410445 2.765482 4.379395 9 N 9.349873 12.701485 13.154019 9.019401 10.173811 10 C 7.209797 5.856602 6.195774 4.069354 2.082660 11 C 6.598125 4.033530 5.268355 3.814064 1.346097 12 C 4.088438 3.016562 5.831956 2.422652 1.445700 13 C 4.036668 2.886878 4.882178 1.403391 2.499969 14 C 2.848277 3.008262 5.879264 2.439416 3.847987 15 C 3.715984 3.810017 5.598588 2.961013 5.058048 16 C 1.737811 4.232016 7.163096 2.934549 4.264950 17 C 1.714949 6.342565 9.528589 4.981527 5.922405 18 C 2.543481 6.357038 8.779959 4.077637 5.341393 19 C 8.189726 11.584494 12.253450 7.984473 9.173468 20 C 3.983259 7.641682 9.478475 4.755268 6.053145 21 C 4.700011 8.732629 10.835066 6.077783 7.046560 22 C 6.074502 9.958732 11.631950 6.965153 7.957438 23 C 6.765346 10.226370 11.213906 6.770574 8.005423 24 C 6.297210 9.317513 9.909065 5.613804 7.145495 25 C 4.981830 7.997577 8.971103 4.475645 6.121688 26 C 5.266549 2.375433 3.626658 2.358709 3.021612 27 C 6.424697 3.624939 2.348326 2.648799 3.667115 28 C 7.594726 4.078909 1.344125 4.034508 4.686439 29 C 7.841748 3.617567 2.352329 4.948077 5.160817 30 C 6.928433 2.343893 3.609727 4.798662 4.721755 31 C 5.608099 1.354903 4.068389 3.687030 3.689119 32 H 7.994278 6.931704 6.843319 4.793953 3.124786 33 H 6.784949 3.429439 5.072190 4.303358 2.136391 34 H 4.107354 4.782617 5.739363 0.977393 3.235256 35 H 2.844260 2.291426 6.230100 3.356929 4.116599 36 H 2.449200 7.253070 10.608339 6.045401 6.846026 37 H 4.424271 8.742951 11.364868 6.579639 7.295920 38 H 6.771314 10.820876 12.680477 7.986250 8.805300 39 H 7.122520 9.757405 9.747653 5.801866 7.474045 40 H 4.925763 7.377886 7.961542 3.627841 5.625438 41 H 6.561855 4.514052 2.590116 2.249201 3.779845 42 H 8.875261 4.505112 2.596590 5.992304 6.130329 43 H 7.369716 2.555280 4.509679 5.768242 5.451842 44 H 4.154734 2.315650 6.152684 3.361341 2.072819 45 H 3.493924 3.843428 6.773109 2.724636 2.043143 46 H 4.209980 4.652464 5.472929 2.626609 5.185004 47 H 3.464778 4.390634 6.573841 3.943765 5.962004 48 H 4.611189 3.469976 4.882249 3.361989 5.264101 6 7 8 9 10 6 N 0.000000 7 N 2.262875 0.000000 8 N 4.441572 6.435653 0.000000 9 N 9.183861 11.271790 7.633103 0.000000 10 C 1.321727 1.358182 5.736818 9.957041 0.000000 11 C 2.203814 1.321808 5.670649 11.346448 2.086681 12 C 2.433195 3.602927 3.376506 10.051525 3.472307 13 C 3.300470 4.419447 2.972271 10.015780 4.295619 14 C 4.609961 5.902243 2.478146 10.052635 5.731077 15 C 5.742539 6.941950 3.172653 10.365050 6.789778 16 C 4.708977 6.432060 1.304747 8.894475 5.982421 17 C 6.024084 8.037131 2.306655 7.760792 7.340238 18 C 5.238465 7.367695 1.378609 6.862937 6.544656 19 C 8.249275 10.395424 6.487260 1.163064 9.107425 20 C 5.628112 7.868425 2.462858 5.393499 6.850908 21 C 6.538025 8.792287 3.732572 4.832375 7.715822 22 C 7.264139 9.515870 4.877799 3.510128 8.333789 23 C 7.193544 9.404985 5.090138 2.592299 8.170811 24 C 6.373750 8.543811 4.252008 3.511433 7.354065 25 C 5.539929 7.737853 2.871016 4.834140 6.654113 26 C 4.033762 4.385135 4.429254 11.351391 4.667879 27 C 4.410504 4.499258 5.185516 11.517957 4.796499 28 C 5.498627 5.081132 6.535059 12.831780 5.648387 29 C 6.191084 5.538912 7.210540 13.923307 6.322365 30 C 5.929516 5.442153 6.691982 13.795941 6.224795 31 C 4.919704 4.885089 5.366956 12.576429 5.447215 32 H 2.100819 2.150900 6.355509 9.658673 1.081856 33 H 3.232641 2.148794 6.166632 12.291542 3.146614 34 H 3.247196 5.033968 1.916719 8.167367 4.388975 35 H 5.086243 6.135698 3.322265 10.948822 6.145619 36 H 6.893198 8.925589 3.350540 7.716916 8.192968 37 H 6.903048 9.111439 4.073280 5.635858 8.104701 38 H 8.093153 10.325007 5.836138 3.492077 9.130499 39 H 6.636711 8.693852 4.891990 3.494868 7.497426 40 H 5.132527 7.224787 2.524713 5.648324 6.224396 41 H 4.199328 4.564558 4.928022 10.709438 4.598703 42 H 7.139663 6.266673 8.283676 14.924784 7.149336 43 H 6.725917 6.112029 7.453351 14.709300 6.993328 44 H 3.260679 3.958119 4.089058 10.982977 4.117751 45 H 2.519286 4.186327 2.765977 9.227469 3.748316 46 H 5.644309 6.975031 2.990950 9.638830 6.676215 47 H 6.640193 7.930155 3.470088 10.544164 7.749320 48 H 6.089316 6.953961 4.179878 11.327720 6.994903 11 12 13 14 15 11 C 0.000000 12 C 2.524565 0.000000 13 C 3.388765 1.554223 0.000000 14 C 4.798776 2.544559 1.566221 0.000000 15 C 5.898193 3.919106 2.563772 1.534438 0.000000 16 C 5.452665 2.969488 2.522874 1.504267 2.481318 17 C 7.212931 4.789296 4.818569 3.915603 4.673144 18 C 6.675766 4.387633 4.271682 3.671104 4.347228 19 C 10.383881 8.973933 8.931728 8.921169 9.263580 20 C 7.392172 5.369037 5.284861 4.934025 5.478672 21 C 8.379487 6.411733 6.530159 6.146769 6.769550 22 C 9.260300 7.492308 7.597160 7.345125 7.885389 23 C 9.265071 7.684526 7.632056 7.544231 7.934374 24 C 8.381321 6.840555 6.600806 6.599562 6.872620 25 C 7.403732 5.641602 5.345210 5.237464 5.562317 26 C 3.317133 2.518117 1.524993 2.537911 2.998430 27 C 3.741882 3.586785 2.534302 3.622929 3.665010 28 C 4.408544 4.728596 3.809564 4.770506 4.656854 29 C 4.714802 5.088782 4.354173 5.125963 5.095358 30 C 4.378865 4.399512 3.851637 4.424458 4.636264 31 C 3.683399 3.113872 2.564737 3.127734 3.616362 32 H 3.131471 4.458967 5.220927 6.634595 7.640523 33 H 1.081069 2.860235 3.594273 4.874963 5.921373 34 H 4.394280 2.661277 1.923746 2.476277 3.072547 35 H 4.912053 2.737922 2.169051 1.093480 2.154570 36 H 8.130963 5.747365 5.877871 4.951786 5.672252 37 H 8.619761 6.563946 6.821758 6.313121 7.047511 38 H 10.096161 8.353173 8.558795 8.276119 8.864132 39 H 8.632773 7.298043 6.942276 7.075436 7.214466 40 H 6.856761 5.154923 4.629080 4.613519 4.790562 41 H 4.029727 3.826518 2.725396 3.862852 3.818092 42 H 5.547665 6.136988 5.438046 6.176696 6.058998 43 H 5.024646 5.080450 4.701002 5.099552 5.348802 44 H 2.722204 1.091212 2.189401 2.814670 4.226144 45 H 3.300998 1.091336 2.177555 2.731169 4.177298 46 H 6.082136 4.225620 2.786890 2.169896 1.092406 47 H 6.849157 4.711692 3.515118 2.171809 1.093040 48 H 5.881390 4.241642 2.830940 2.174930 1.092708 16 17 18 19 20 16 C 0.000000 17 C 2.433321 0.000000 18 C 2.229695 1.371871 0.000000 19 C 7.740755 6.611449 5.699879 0.000000 20 C 3.597256 2.535838 1.469538 4.230436 0.000000 21 C 4.722830 3.029005 2.502969 3.717952 1.403073 22 C 5.979348 4.406671 3.774514 2.452439 2.424829 23 C 6.327855 5.207199 4.270653 1.429236 2.801201 24 C 5.545034 4.944346 3.764555 2.452855 2.425106 25 C 4.161400 3.763885 2.486768 3.718974 1.402459 26 C 3.865336 6.248178 5.757878 10.295890 6.765830 27 C 4.872882 7.237980 6.553768 10.527730 7.370429 28 C 6.127709 8.531068 7.906744 11.862537 8.750322 29 C 6.579259 8.992337 8.555217 12.914398 9.549922 30 C 5.874875 8.222851 7.968382 12.735885 9.099138 31 C 4.533495 6.861064 6.616156 11.495571 7.771082 32 H 6.766651 7.938106 7.054419 8.902608 7.150104 33 H 5.732908 7.627680 7.224646 11.299233 8.088718 34 H 2.431060 4.181523 3.166408 7.104315 3.778836 35 H 2.119283 4.263773 4.332874 9.803785 5.702936 36 H 3.492117 1.080562 2.215685 6.607513 2.940388 37 H 4.829217 2.742010 2.729825 4.583341 2.163138 38 H 6.866913 5.070021 4.648529 2.674750 3.408171 39 H 6.187050 5.883374 4.634019 2.675892 3.408471 40 H 3.783202 4.034593 2.687245 4.593216 2.152228 41 H 4.889330 7.133895 6.273801 9.762192 6.903711 42 H 7.643478 10.059034 9.631591 13.931796 10.620131 43 H 6.520703 8.784621 8.671304 13.631089 9.876850 44 H 3.383725 5.143324 5.012083 9.889195 6.133642 45 H 2.554144 3.924887 3.538966 8.136077 4.485795 46 H 2.767143 4.797979 4.189081 8.574509 5.085189 47 H 2.690780 4.482567 4.395142 9.433938 5.581216 48 H 3.436310 5.707173 5.403770 10.242322 6.526813 21 22 23 24 25 21 C 0.000000 22 C 1.385203 0.000000 23 C 2.411816 1.402741 0.000000 24 C 2.790074 2.427806 1.401745 0.000000 25 C 2.415414 2.790016 2.411793 1.386223 0.000000 26 C 8.038709 9.080449 9.035666 7.927235 6.716379 27 C 8.702539 9.610727 9.366155 8.144285 7.059329 28 C 10.085834 10.994172 10.725088 9.481188 8.420640 29 C 10.849304 11.857319 11.714450 10.524979 9.383037 30 C 10.333155 11.441165 11.461187 10.366248 9.135302 31 C 8.979323 10.111176 10.192694 9.150226 7.887618 32 H 7.922796 8.373461 8.107643 7.346601 6.837486 33 H 9.103546 10.068835 10.130477 9.229343 8.171972 34 H 5.108964 6.003736 5.850936 4.734188 3.541330 35 H 6.804335 8.074432 8.403728 7.546532 6.171366 36 H 2.932348 4.252802 5.275532 5.288162 4.291226 37 H 1.085076 2.133079 3.389864 3.874911 3.403885 38 H 2.147336 1.084662 2.159171 3.410175 3.874649 39 H 3.874843 3.410468 2.158383 1.084778 2.148391 40 H 3.397309 3.874184 3.395171 2.143039 1.084191 41 H 8.253288 9.046859 8.671151 7.397537 6.413880 42 H 11.926508 12.923484 12.751663 11.541547 10.421506 43 H 11.064670 12.224880 12.327787 11.278527 10.014892 44 H 7.098096 8.256953 8.570630 7.793890 6.557349 45 H 5.425992 6.527674 6.827934 6.109321 4.918588 46 H 6.442098 7.429286 7.308229 6.150774 4.920426 47 H 6.779025 7.935147 8.090047 7.124704 5.812734 48 H 7.832579 8.935468 8.935618 7.822561 6.540381 26 27 28 29 30 26 C 0.000000 27 C 1.395910 0.000000 28 C 2.410304 1.386701 0.000000 29 C 2.829280 2.430473 1.386428 0.000000 30 C 2.445868 2.787276 2.383030 1.391386 0.000000 31 C 1.396727 2.380961 2.724299 2.396730 1.385629 32 H 5.638289 5.629431 6.454821 7.218834 7.226499 33 H 3.163244 3.683951 4.097673 4.094862 3.621596 34 H 3.196219 3.611386 4.996523 5.879399 5.636228 35 H 2.765111 4.043004 5.001109 5.058354 4.105293 36 H 7.302314 8.314190 9.602142 10.032829 9.218687 37 H 8.341789 9.146904 10.517373 11.167268 10.526668 38 H 10.058665 10.634535 12.020277 12.854090 12.391834 39 H 8.150273 8.182506 9.465006 10.601115 10.584260 40 H 5.897489 6.123918 7.462371 8.473588 8.317792 41 H 2.147496 1.082750 2.148322 3.405875 3.869937 42 H 3.913246 3.406977 2.148860 1.084163 2.164793 43 H 3.413056 3.871190 3.380956 2.164690 1.084449 44 H 2.742011 3.991972 4.931932 4.989353 4.054715 45 H 3.462761 4.491336 5.717433 6.141307 5.436162 46 H 3.324129 3.653953 4.733636 5.438519 5.221747 47 H 4.007963 4.727079 5.638552 5.958997 5.404777 48 H 2.666614 3.192119 3.927453 4.234301 3.845797 31 32 33 34 35 31 C 0.000000 32 H 6.485882 0.000000 33 H 3.118428 4.162490 0.000000 34 H 4.435591 5.020110 4.971539 0.000000 35 H 2.833859 7.123858 4.783825 3.479599 0.000000 36 H 7.858926 8.741173 8.550634 5.223976 5.207011 37 H 9.149344 8.377466 9.278903 5.637146 6.817705 38 H 11.045728 9.127298 10.908408 7.027133 8.943014 39 H 9.445618 7.402250 9.505450 5.022532 8.084628 40 H 7.129655 6.475929 7.585999 2.757351 5.630161 41 H 3.369531 5.288581 4.240784 3.171409 4.523045 42 H 3.390734 8.002102 4.862025 6.933427 6.065330 43 H 2.136356 8.015609 4.126207 6.557514 4.577484 44 H 2.809092 5.155181 2.682099 3.643059 2.561364 45 H 4.107626 4.597734 3.789301 2.556659 3.021118 46 H 4.247833 7.419811 6.259213 2.651603 3.062893 47 H 4.427759 8.597277 6.840042 3.881777 2.513497 48 H 3.064319 7.889437 5.745008 3.746689 2.475770 36 37 38 39 40 36 H 0.000000 37 H 2.312879 0.000000 38 H 4.712848 2.457190 0.000000 39 H 6.302131 4.959649 4.305822 0.000000 40 H 4.763121 4.300682 4.958828 2.472910 0.000000 41 H 8.210931 8.808428 10.092379 7.334101 5.433726 42 H 11.095613 12.250378 13.925600 11.576195 9.491762 43 H 9.731309 11.175094 13.144387 11.548671 9.238917 44 H 6.034498 7.109517 9.064461 8.308954 6.115160 45 H 4.830488 5.527194 7.346017 6.681125 4.607141 46 H 5.808969 6.878080 8.454571 6.377212 4.041228 47 H 5.372694 6.965360 8.864417 7.543101 5.155831 48 H 6.703283 8.112592 9.924792 8.087691 5.702720 41 42 43 44 45 41 H 0.000000 42 H 4.291289 0.000000 43 H 4.953930 2.522943 0.000000 44 H 4.477061 5.989578 4.533642 0.000000 45 H 4.567113 7.200578 6.087144 1.772236 0.000000 46 H 3.494834 6.393031 6.056473 4.767275 4.408127 47 H 4.896584 6.872469 5.984035 4.909721 4.823195 48 H 3.556774 5.130746 4.542091 4.415795 4.737550 46 47 48 46 H 0.000000 47 H 1.775401 0.000000 48 H 1.774650 1.771091 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2295883 0.0722156 0.0655257 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2349646581 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-53453.chk" B after Tr= 0.000009 0.000006 -0.000008 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40649283. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1106. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2221 1096. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1106. Iteration 1 A^-1*A deviation from orthogonality is 1.90D-15 for 1280 221. Error on total polarization charges = 0.00935 SCF Done: E(RAPF) = -1794.20712089 A.U. after 3 cycles NFock= 3 Conv=0.77D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000012 0.000000200 0.000000017 2 9 0.000000142 0.000000878 0.000000390 3 9 -0.000000075 0.000000699 0.000000137 4 8 -0.000000067 0.000000178 -0.000000167 5 7 0.000000473 -0.000000145 0.000000474 6 7 0.000000240 -0.000000314 0.000000428 7 7 0.000000557 -0.000000180 0.000000632 8 7 -0.000000079 -0.000000103 -0.000000259 9 7 -0.000000395 -0.000001666 -0.000000825 10 6 0.000000477 -0.000000421 0.000000473 11 6 0.000000450 0.000000109 0.000000660 12 6 0.000000327 0.000000251 0.000000382 13 6 0.000000047 0.000000220 0.000000240 14 6 -0.000000108 0.000000356 0.000000022 15 6 -0.000000288 0.000000596 -0.000000186 16 6 -0.000000146 0.000000253 -0.000000032 17 6 -0.000000132 -0.000000095 -0.000000150 18 6 -0.000000174 -0.000000182 -0.000000250 19 6 -0.000000589 -0.000001318 -0.000000929 20 6 -0.000000213 -0.000000551 -0.000000404 21 6 -0.000000189 -0.000000787 -0.000000302 22 6 -0.000000221 -0.000001073 -0.000000523 23 6 -0.000000208 -0.000001180 -0.000000546 24 6 -0.000000351 -0.000000905 -0.000000526 25 6 -0.000000267 -0.000000622 -0.000000516 26 6 0.000000168 0.000000499 0.000000293 27 6 0.000000044 0.000000464 0.000000127 28 6 0.000000052 0.000000781 0.000000041 29 6 0.000000097 0.000000959 0.000000459 30 6 0.000000235 0.000000976 0.000000468 31 6 0.000000199 0.000000858 0.000000157 32 1 0.000000510 -0.000000653 0.000000501 33 1 0.000000543 0.000000267 0.000000731 34 1 -0.000000060 -0.000000091 -0.000000104 35 1 0.000000041 0.000000561 0.000000195 36 1 -0.000000130 -0.000000189 -0.000000203 37 1 -0.000000121 -0.000000733 -0.000000280 38 1 -0.000000251 -0.000001215 -0.000000523 39 1 -0.000000424 -0.000000938 -0.000000731 40 1 -0.000000305 -0.000000444 -0.000000487 41 1 -0.000000024 0.000000269 0.000000039 42 1 0.000000158 0.000001126 0.000000438 43 1 0.000000311 0.000001169 0.000000586 44 1 0.000000375 0.000000244 0.000000561 45 1 0.000000253 -0.000000021 0.000000295 46 1 -0.000000315 0.000000436 -0.000000337 47 1 -0.000000317 0.000000695 -0.000000300 48 1 -0.000000239 0.000000782 -0.000000166 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001666 RMS 0.000000499 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000444 RMS 0.000000064 Search for a local minimum. Step number 229 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 229 DE= -6.82D-12 DEPred=-8.37D-12 R= 8.15D-01 Trust test= 8.15D-01 RLast= 5.29D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 0 -1 0 ITU= 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 ITU= 0 0 -1 -1 -1 0 0 -1 0 -1 -1 -1 0 -1 0 0 0 -1 -1 0 ITU= -1 -1 0 0 -1 0 0 -1 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 ITU= 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 -1 -1 0 Eigenvalues --- 0.00222 0.00286 0.00302 0.00402 0.00504 Eigenvalues --- 0.00813 0.00948 0.01268 0.01473 0.01637 Eigenvalues --- 0.01795 0.01929 0.02049 0.02068 0.02079 Eigenvalues --- 0.02129 0.02143 0.02154 0.02175 0.02186 Eigenvalues --- 0.02195 0.02202 0.02213 0.02229 0.02234 Eigenvalues --- 0.02255 0.02268 0.02290 0.02305 0.02413 Eigenvalues --- 0.02476 0.02502 0.03123 0.04586 0.04694 Eigenvalues --- 0.04884 0.05088 0.05497 0.05563 0.05582 Eigenvalues --- 0.05801 0.06104 0.06284 0.06627 0.07318 Eigenvalues --- 0.07400 0.08459 0.08638 0.09900 0.12600 Eigenvalues --- 0.15078 0.15507 0.15784 0.15944 0.15959 Eigenvalues --- 0.15994 0.16001 0.16002 0.16011 0.16021 Eigenvalues --- 0.16026 0.16121 0.16191 0.16967 0.18637 Eigenvalues --- 0.19119 0.19349 0.20690 0.21998 0.22062 Eigenvalues --- 0.22355 0.22818 0.23015 0.23409 0.23760 Eigenvalues --- 0.23982 0.24477 0.24678 0.24852 0.24981 Eigenvalues --- 0.25087 0.25173 0.25808 0.26404 0.26583 Eigenvalues --- 0.27226 0.28521 0.29405 0.30088 0.31096 Eigenvalues --- 0.32188 0.33623 0.34445 0.34502 0.34532 Eigenvalues --- 0.34671 0.34741 0.34816 0.34997 0.35354 Eigenvalues --- 0.35415 0.35439 0.35466 0.35496 0.35577 Eigenvalues --- 0.35686 0.35982 0.36126 0.36543 0.37110 Eigenvalues --- 0.39627 0.40892 0.41299 0.42137 0.42340 Eigenvalues --- 0.42872 0.44216 0.45320 0.45568 0.46570 Eigenvalues --- 0.46785 0.46879 0.47225 0.47366 0.47549 Eigenvalues --- 0.47935 0.48504 0.49181 0.51298 0.51475 Eigenvalues --- 0.52637 0.53756 0.54057 0.56218 0.59269 Eigenvalues --- 0.65091 0.67583 1.26679 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 229 228 227 226 225 224 223 222 221 220 RFO step: Lambda=-6.08120309D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.21648125D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002538 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28399 -0.00000 0.00000 -0.00000 -0.00000 3.28399 R2 3.24078 -0.00000 0.00000 -0.00000 -0.00000 3.24078 R3 2.56039 0.00000 0.00000 0.00000 0.00000 2.56039 R4 2.54003 -0.00000 0.00000 -0.00000 -0.00000 2.54003 R5 2.65202 -0.00000 0.00000 -0.00000 -0.00000 2.65202 R6 1.84701 0.00000 0.00000 -0.00000 -0.00000 1.84701 R7 2.55187 -0.00000 0.00000 -0.00000 -0.00000 2.55187 R8 2.54375 0.00000 0.00000 0.00000 0.00000 2.54376 R9 2.73198 -0.00000 0.00000 -0.00000 -0.00000 2.73198 R10 2.49770 0.00000 0.00000 0.00000 0.00000 2.49770 R11 2.56659 0.00000 0.00000 -0.00000 -0.00000 2.56659 R12 2.49785 -0.00000 0.00000 -0.00000 -0.00000 2.49785 R13 2.46561 -0.00000 0.00000 0.00000 0.00000 2.46561 R14 2.60519 -0.00000 0.00000 0.00000 0.00000 2.60519 R15 2.19787 0.00000 0.00000 0.00000 0.00000 2.19787 R16 2.04441 0.00000 0.00000 0.00000 0.00000 2.04441 R17 2.04293 -0.00000 0.00000 -0.00000 -0.00000 2.04293 R18 2.93706 0.00000 0.00000 0.00000 0.00000 2.93706 R19 2.06209 -0.00000 0.00000 -0.00000 -0.00000 2.06209 R20 2.06233 -0.00000 0.00000 -0.00000 -0.00000 2.06233 R21 2.95973 0.00000 0.00000 0.00000 0.00000 2.95973 R22 2.88182 0.00000 0.00000 0.00000 0.00000 2.88182 R23 2.89967 0.00000 0.00000 0.00000 0.00000 2.89967 R24 2.84265 -0.00000 0.00000 0.00000 0.00000 2.84265 R25 2.06638 -0.00000 0.00000 -0.00000 -0.00000 2.06638 R26 2.06435 0.00000 0.00000 0.00000 0.00000 2.06435 R27 2.06555 -0.00000 0.00000 -0.00000 -0.00000 2.06555 R28 2.06492 0.00000 0.00000 0.00000 0.00000 2.06492 R29 2.59246 0.00000 0.00000 0.00000 0.00000 2.59246 R30 2.04197 -0.00000 0.00000 -0.00000 -0.00000 2.04197 R31 2.77702 0.00000 0.00000 -0.00000 -0.00000 2.77702 R32 2.70086 -0.00000 0.00000 -0.00000 -0.00000 2.70086 R33 2.65142 0.00000 0.00000 0.00000 0.00000 2.65142 R34 2.65026 0.00000 0.00000 -0.00000 -0.00000 2.65026 R35 2.61765 -0.00000 0.00000 -0.00000 -0.00000 2.61765 R36 2.05050 -0.00000 0.00000 -0.00000 -0.00000 2.05050 R37 2.65080 -0.00000 0.00000 0.00000 0.00000 2.65080 R38 2.04971 -0.00000 0.00000 -0.00000 -0.00000 2.04971 R39 2.64891 -0.00000 0.00000 -0.00000 -0.00000 2.64891 R40 2.61958 -0.00000 0.00000 0.00000 0.00000 2.61958 R41 2.04993 -0.00000 0.00000 -0.00000 -0.00000 2.04993 R42 2.04882 0.00000 0.00000 -0.00000 -0.00000 2.04882 R43 2.63789 0.00000 0.00000 0.00000 0.00000 2.63789 R44 2.63943 0.00000 0.00000 0.00000 0.00000 2.63943 R45 2.62049 0.00000 0.00000 0.00000 0.00000 2.62049 R46 2.04610 0.00000 0.00000 0.00000 0.00000 2.04610 R47 2.61997 -0.00000 0.00000 -0.00000 -0.00000 2.61997 R48 2.62934 -0.00000 0.00000 -0.00000 -0.00000 2.62934 R49 2.04877 -0.00000 0.00000 -0.00000 -0.00000 2.04877 R50 2.61846 -0.00000 0.00000 -0.00000 -0.00000 2.61846 R51 2.04931 -0.00000 0.00000 -0.00000 -0.00000 2.04931 A1 1.56409 -0.00000 0.00000 0.00000 0.00000 1.56409 A2 1.85758 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000164 0.000006 NO RMS Displacement 0.000025 0.000004 NO Predicted change in Energy=-1.421524D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965008 7.977804 6.696179 2 9 0 -2.000554 10.814039 2.790447 3 9 0 2.384589 9.355869 -0.047432 4 8 0 1.084284 8.430106 4.473322 5 7 0 1.112238 11.209729 5.093613 6 7 0 2.117116 10.937273 5.953584 7 7 0 2.694605 12.634664 4.573013 8 7 0 -0.488046 7.380432 6.491700 9 7 0 3.764727 4.202476 11.976113 10 6 0 3.038862 11.816492 5.600992 11 6 0 1.474423 12.219242 4.280174 12 6 0 -0.110565 10.438700 5.111385 13 6 0 -0.054000 9.196426 4.179094 14 6 0 -1.351654 8.342119 4.377333 15 6 0 -1.365912 7.116381 3.454370 16 6 0 -1.473554 7.894172 5.808173 17 6 0 -2.183213 7.277917 8.052647 18 6 0 -0.863217 7.031635 7.771603 19 6 0 2.980870 4.684911 11.265099 20 6 0 0.124510 6.436285 8.682370 21 6 0 -0.109852 6.366545 10.063972 22 6 0 0.820452 5.791086 10.913778 23 6 0 2.016713 5.277025 10.391877 24 6 0 2.266437 5.348613 9.014414 25 6 0 1.326454 5.923456 8.173225 26 6 0 0.067772 9.647529 2.727446 27 6 0 1.184454 9.289980 1.969985 28 6 0 1.297011 9.716445 0.655299 29 6 0 0.330566 10.498858 0.042114 30 6 0 -0.788110 10.862857 0.785098 31 6 0 -0.898399 10.436321 2.098822 32 1 0 3.991824 11.872380 6.110061 33 1 0 0.826382 12.616670 3.511536 34 1 0 0.907644 7.989444 5.327672 35 1 0 -2.211413 8.975233 4.141370 36 1 0 -2.733407 7.070019 8.959112 37 1 0 -1.019853 6.780921 10.485375 38 1 0 0.631552 5.744485 11.980847 39 1 0 3.191783 4.951562 8.610893 40 1 0 1.515278 5.972391 7.106726 41 1 0 1.959303 8.679496 2.416377 42 1 0 0.452554 10.813418 -0.988216 43 1 0 -1.576566 11.472915 0.358253 44 1 0 -0.940308 11.089425 4.830625 45 1 0 -0.256490 10.114574 6.143209 46 1 0 -0.483930 6.497378 3.634077 47 1 0 -2.259257 6.513444 3.636412 48 1 0 -1.368452 7.423872 2.405821 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.922312 0.000000 3 F 8.717427 5.423034 0.000000 4 O 4.641383 4.246344 4.794273 0.000000 5 N 5.444033 3.892380 5.611240 2.848131 0.000000 6 N 5.927722 5.193826 6.211648 3.089305 1.350393 7 N 7.630557 5.341979 5.674074 4.503486 2.192111 8 N 2.556170 5.270353 7.410441 2.765481 4.379392 9 N 9.349873 12.701484 13.154006 9.019396 10.173795 10 C 7.209813 5.856602 6.195759 4.069352 2.082660 11 C 6.598138 4.033528 5.268347 3.814062 1.346097 12 C 4.088450 3.016570 5.831956 2.422651 1.445700 13 C 4.036673 2.886882 4.882177 1.403391 2.499969 14 C 2.848277 3.008267 5.879264 2.439416 3.847988 15 C 3.715977 3.810019 5.598587 2.961013 5.058047 16 C 1.737810 4.232024 7.163095 2.934550 4.264953 17 C 1.714948 6.342576 9.528587 4.981529 5.922416 18 C 2.543481 6.357046 8.779955 4.077638 5.341396 19 C 8.189727 11.584495 12.253438 7.984469 9.173454 20 C 3.983259 7.641687 9.478469 4.755267 6.053144 21 C 4.700010 8.732647 10.835072 6.077796 7.046587 22 C 6.074502 9.958746 11.631952 6.965163 7.957458 23 C 6.765347 10.226372 11.213896 6.770570 8.005413 24 C 6.297212 9.317504 9.909042 5.613786 7.145456 25 C 4.981832 7.997568 8.971082 4.475625 6.121648 26 C 5.266554 2.375434 3.626658 2.358708 3.021610 27 C 6.424699 3.624940 2.348326 2.648795 3.667112 28 C 7.594729 4.078909 1.344125 4.034504 4.686435 29 C 7.841754 3.617567 2.352329 4.948074 5.160813 30 C 6.928442 2.343892 3.609727 4.798660 4.721753 31 C 5.608108 1.354903 4.068389 3.687030 3.689119 32 H 7.994296 6.931704 6.843300 4.793950 3.124786 33 H 6.784959 3.429433 5.072187 4.303356 2.136391 34 H 4.107356 4.782621 5.739358 0.977393 3.235255 35 H 2.844261 2.291433 6.230103 3.356929 4.116600 36 H 2.449199 7.253081 10.608337 6.045404 6.846040 37 H 4.424269 8.742982 11.364885 6.579664 7.295975 38 H 6.771312 10.820897 12.680486 7.986266 8.805335 39 H 7.122523 9.757386 9.747618 5.801836 7.473982 40 H 4.925767 7.377865 7.961508 3.627800 5.625369 41 H 6.561853 4.514052 2.590116 2.249195 3.779840 42 H 8.875267 4.505111 2.596590 5.992300 6.130325 43 H 7.369728 2.555279 4.509679 5.768241 5.451841 44 H 4.154743 2.315661 6.152690 3.361341 2.072819 45 H 3.493942 3.843439 6.773106 2.724634 2.043143 46 H 4.209974 4.652465 5.472922 2.626607 5.185003 47 H 3.464767 4.390638 6.573841 3.943764 5.962005 48 H 4.611182 3.469975 4.882252 3.361991 5.264102 6 7 8 9 10 6 N 0.000000 7 N 2.262876 0.000000 8 N 4.441572 6.435650 0.000000 9 N 9.183843 11.271772 7.633103 0.000000 10 C 1.321727 1.358182 5.736817 9.957022 0.000000 11 C 2.203814 1.321808 5.670645 11.346432 2.086681 12 C 2.433194 3.602927 3.376502 10.051511 3.472307 13 C 3.300470 4.419444 2.972268 10.015774 4.295618 14 C 4.609963 5.902241 2.478146 10.052635 5.731077 15 C 5.742540 6.941946 3.172656 10.365057 6.789776 16 C 4.708982 6.432063 1.304747 8.894476 5.982425 17 C 6.024100 8.037145 2.306654 7.760794 7.340254 18 C 5.238471 7.367700 1.378609 6.862937 6.544663 19 C 8.249260 10.395409 6.487260 1.163064 9.107410 20 C 5.628112 7.868425 2.462858 5.393499 6.850910 21 C 6.538060 8.792322 3.732575 4.832375 7.715860 22 C 7.264165 9.515897 4.877802 3.510128 8.333819 23 C 7.193534 9.404975 5.090139 2.592299 8.170800 24 C 6.373704 8.543765 4.252006 3.511433 7.354016 25 C 5.539884 7.737808 2.871013 4.834140 6.654066 26 C 4.033759 4.385128 4.429253 11.351385 4.667873 27 C 4.410498 4.499247 5.185513 11.517947 4.796489 28 C 5.498619 5.081118 6.535057 12.831770 5.648374 29 C 6.191077 5.538898 7.210539 13.923298 6.322353 30 C 5.929513 5.442142 6.691983 13.795935 6.224786 31 C 4.919702 4.885081 5.366958 12.576425 5.447209 32 H 2.100819 2.150900 6.355508 9.658652 1.081856 33 H 3.232641 2.148794 6.166628 12.291526 3.146614 34 H 3.247196 5.033966 1.916718 8.167363 4.388973 35 H 5.086244 6.135696 3.322264 10.948820 6.145619 36 H 6.893216 8.925607 3.350541 7.716920 8.192988 37 H 6.903113 9.111506 4.073287 5.635857 8.104772 38 H 8.093198 10.325055 5.836142 3.492077 9.130550 39 H 6.636636 8.693774 4.891986 3.494868 7.497342 40 H 5.132446 7.224708 2.524706 5.648323 6.224312 41 H 4.199321 4.564549 4.928016 10.709427 4.598692 42 H 7.139656 6.266657 8.283675 14.924774 7.149322 43 H 6.725914 6.112018 7.453353 14.709295 6.993320 44 H 3.260678 3.958121 4.089052 10.982960 4.117752 45 H 2.519285 4.186328 2.765971 9.227451 3.748316 46 H 5.644309 6.975025 2.990955 9.638840 6.676211 47 H 6.640195 7.930152 3.470090 10.544173 7.749319 48 H 6.089318 6.953957 4.179882 11.327727 6.994901 11 12 13 14 15 11 C 0.000000 12 C 2.524565 0.000000 13 C 3.388762 1.554224 0.000000 14 C 4.798774 2.544560 1.566221 0.000000 15 C 5.898190 3.919107 2.563772 1.534438 0.000000 16 C 5.452666 2.969490 2.522875 1.504267 2.481318 17 C 7.212942 4.789304 4.818572 3.915603 4.673139 18 C 6.675769 4.387634 4.271683 3.671105 4.347228 19 C 10.383867 8.973920 8.931722 8.921169 9.263587 20 C 7.392171 5.369033 5.284859 4.934025 5.478674 21 C 8.379517 6.411752 6.530171 6.146773 6.769548 22 C 9.260321 7.492320 7.597168 7.345129 7.885389 23 C 9.265061 7.684516 7.632052 7.544232 7.934380 24 C 8.381280 6.840523 6.600789 6.599560 6.872631 25 C 7.403692 5.641570 5.345191 5.237460 5.562329 26 C 3.317128 2.518119 1.524994 2.537912 2.998430 27 C 3.741876 3.586785 2.534301 3.622929 3.665010 28 C 4.408536 4.728596 3.809564 4.770507 4.656854 29 C 4.714794 5.088784 4.354173 5.125965 5.095359 30 C 4.378858 4.399516 3.851639 4.424462 4.636265 31 C 3.683394 3.113876 2.564739 3.127737 3.616363 32 H 3.131471 4.458967 5.220925 6.634595 7.640521 33 H 1.081069 2.860235 3.594270 4.874960 5.921368 34 H 4.394278 2.661275 1.923745 2.476278 3.072549 35 H 4.912051 2.737924 2.169051 1.093480 2.154571 36 H 8.130977 5.747374 5.877874 4.951785 5.672247 37 H 8.619818 6.563987 6.821782 6.313129 7.047505 38 H 10.096201 8.353197 8.558810 8.276124 8.864128 39 H 8.632706 7.297995 6.942248 7.075431 7.214482 40 H 6.856691 5.154868 4.629045 4.613512 4.790582 41 H 4.029721 3.826515 2.725394 3.862850 3.818089 42 H 5.547656 6.136990 5.438046 6.176698 6.058999 43 H 5.024640 5.080455 4.701004 5.099556 5.348804 44 H 2.722206 1.091211 2.189402 2.814671 4.226145 45 H 3.300998 1.091336 2.177555 2.731172 4.177300 46 H 6.082131 4.225620 2.786888 2.169895 1.092406 47 H 6.849155 4.711693 3.515118 2.171810 1.093040 48 H 5.881387 4.241644 2.830941 2.174930 1.092708 16 17 18 19 20 16 C 0.000000 17 C 2.433321 0.000000 18 C 2.229695 1.371871 0.000000 19 C 7.740755 6.611451 5.699879 0.000000 20 C 3.597256 2.535839 1.469537 4.230437 0.000000 21 C 4.722833 3.029002 2.502969 3.717951 1.403073 22 C 5.979350 4.406669 3.774514 2.452439 2.424829 23 C 6.327856 5.207201 4.270654 1.429236 2.801202 24 C 5.545033 4.944350 3.764555 2.452854 2.425106 25 C 4.161398 3.763889 2.486768 3.718974 1.402459 26 C 3.865337 6.248181 5.757879 10.295885 6.765828 27 C 4.872881 7.237980 6.553766 10.527721 7.370425 28 C 6.127709 8.531068 7.906742 11.862528 8.750318 29 C 6.579261 8.992340 8.555218 12.914390 9.549920 30 C 5.874879 8.222857 7.968385 12.735880 9.099138 31 C 4.533499 6.861071 6.616160 11.495568 7.771083 32 H 6.766655 7.938123 7.054427 8.902592 7.150106 33 H 5.732908 7.627689 7.224648 11.299219 8.088715 34 H 2.431061 4.181525 3.166409 7.104311 3.778836 35 H 2.119283 4.263773 4.332874 9.803784 5.702935 36 H 3.492116 1.080562 2.215686 6.607517 2.940390 37 H 4.829223 2.742002 2.729826 4.583340 2.163138 38 H 6.866915 5.070017 4.648529 2.674750 3.408171 39 H 6.187047 5.883379 4.634019 2.675892 3.408471 40 H 3.783199 4.034600 2.687247 4.593216 2.152228 41 H 4.889327 7.133891 6.273795 9.762181 6.903704 42 H 7.643480 10.059037 9.631592 13.931787 10.620129 43 H 6.520708 8.784630 8.671309 13.631086 9.876853 44 H 3.383724 5.143328 5.012081 9.889180 6.133636 45 H 2.554148 3.924899 3.538968 8.136061 4.485789 46 H 2.767144 4.797975 4.189083 8.574519 5.085193 47 H 2.690778 4.482559 4.395141 9.433946 5.581217 48 H 3.436310 5.707169 5.403770 10.242329 6.526816 21 22 23 24 25 21 C 0.000000 22 C 1.385203 0.000000 23 C 2.411816 1.402741 0.000000 24 C 2.790073 2.427805 1.401745 0.000000 25 C 2.415414 2.790015 2.411793 1.386223 0.000000 26 C 8.038720 9.080458 9.035662 7.927218 6.716362 27 C 8.702547 9.610733 9.366148 8.144265 7.059309 28 C 10.085842 10.994177 10.725081 9.481168 8.420620 29 C 10.849314 11.857326 11.714445 10.524961 9.383020 30 C 10.333168 11.441175 11.461184 10.366233 9.135288 31 C 8.979337 10.111187 10.192692 9.150212 7.887604 32 H 7.922838 8.373495 8.107633 7.346547 6.837437 33 H 9.103571 10.068853 10.130467 9.229306 8.171936 34 H 5.108976 6.003745 5.850933 4.734171 3.541311 35 H 6.804338 8.074435 8.403727 7.546528 6.171361 36 H 2.932342 4.252799 5.275536 5.288170 4.291235 37 H 1.085076 2.133078 3.389864 3.874911 3.403885 38 H 2.147335 1.084662 2.159171 3.410174 3.874649 39 H 3.874843 3.410468 2.158383 1.084778 2.148391 40 H 3.397309 3.874183 3.395171 2.143039 1.084191 41 H 8.253293 9.046862 8.671142 7.397514 6.413857 42 H 11.926518 12.923490 12.751656 11.541528 10.421489 43 H 11.064684 12.224891 12.327786 11.278514 10.014879 44 H 7.098110 8.256961 8.570617 7.793858 6.557318 45 H 5.426011 6.527685 6.827921 6.109285 4.918551 46 H 6.442096 7.429287 7.308238 6.150790 4.920442 47 H 6.779015 7.935141 8.090053 7.124721 5.812752 48 H 7.832578 8.935469 8.935624 7.822571 6.540391 26 27 28 29 30 26 C 0.000000 27 C 1.395910 0.000000 28 C 2.410304 1.386701 0.000000 29 C 2.829280 2.430472 1.386428 0.000000 30 C 2.445868 2.787276 2.383030 1.391386 0.000000 31 C 1.396728 2.380961 2.724299 2.396730 1.385629 32 H 5.638282 5.629418 6.454805 7.218819 7.226489 33 H 3.163239 3.683947 4.097669 4.094856 3.621589 34 H 3.196218 3.611382 4.996520 5.879396 5.636228 35 H 2.765113 4.043005 5.001112 5.058359 4.105299 36 H 7.302317 8.314190 9.602143 10.032832 9.218693 37 H 8.341813 9.146924 10.517393 11.167291 10.526694 38 H 10.058680 10.634547 12.020289 12.854104 12.391851 39 H 8.150245 8.182475 9.464974 10.601086 10.584234 40 H 5.897458 6.123884 7.462338 8.473558 8.317766 41 H 2.147496 1.082750 2.148322 3.405875 3.869937 42 H 3.913246 3.406977 2.148860 1.084163 2.164793 43 H 3.413056 3.871190 3.380956 2.164689 1.084449 44 H 2.742016 3.991977 4.931938 4.989361 4.054724 45 H 3.462762 4.491334 5.717432 6.141309 5.436167 46 H 3.324126 3.653947 4.733631 5.438515 5.221744 47 H 4.007964 4.727078 5.638553 5.959000 5.404781 48 H 2.666615 3.192122 3.927456 4.234302 3.845798 31 32 33 34 35 31 C 0.000000 32 H 6.485876 0.000000 33 H 3.118421 4.162490 0.000000 34 H 4.435592 5.020109 4.971537 0.000000 35 H 2.833865 7.123858 4.783822 3.479599 0.000000 36 H 7.858933 8.741195 8.550644 5.223978 5.207010 37 H 9.149370 8.377543 9.278954 5.637168 6.817714 38 H 11.045746 9.127357 10.908442 7.027147 8.943018 39 H 9.445594 7.402158 9.505390 5.022505 8.084620 40 H 7.129629 6.475839 7.585935 2.757309 5.630153 41 H 3.369531 5.288569 4.240781 3.171403 4.523045 42 H 3.390734 8.002085 4.862019 6.933425 6.065336 43 H 2.136356 8.015599 4.126200 6.557514 4.577491 44 H 2.809101 5.155181 2.682101 3.643057 2.561365 45 H 4.107632 4.597734 3.789301 2.556655 3.021122 46 H 4.247831 7.419806 6.259207 2.651604 3.062893 47 H 4.427763 8.597275 6.840039 3.881778 2.513499 48 H 3.064319 7.889435 5.745003 3.746692 2.475770 36 37 38 39 40 36 H 0.000000 37 H 2.312861 0.000000 38 H 4.712841 2.457188 0.000000 39 H 6.302142 4.959648 4.305822 0.000000 40 H 4.763134 4.300683 4.958827 2.472909 0.000000 41 H 8.210927 8.808444 10.092388 7.334066 5.433687 42 H 11.095617 12.250400 13.925613 11.576165 9.491734 43 H 9.731318 11.175121 13.144405 11.548647 9.238893 44 H 6.034503 7.109552 9.064480 8.308908 6.115110 45 H 4.830500 5.527239 7.346040 6.681073 4.607082 46 H 5.808964 6.878074 8.454568 6.377234 4.041254 47 H 5.372684 6.965340 8.864405 7.543127 5.155864 48 H 6.703278 8.112589 9.924791 8.087705 5.702736 41 42 43 44 45 41 H 0.000000 42 H 4.291290 0.000000 43 H 4.953930 2.522942 0.000000 44 H 4.477063 5.989587 4.533652 0.000000 45 H 4.567107 7.200580 6.087151 1.772235 0.000000 46 H 3.494827 6.393027 6.056471 4.767275 4.408127 47 H 4.896581 6.872472 5.984040 4.909722 4.823198 48 H 3.556776 5.130748 4.542092 4.415797 4.737553 46 47 48 46 H 0.000000 47 H 1.775401 0.000000 48 H 1.774650 1.771091 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2295882 0.0722157 0.0655256 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2352122736 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-53453.chk" B after Tr= -0.000015 -0.000008 0.000012 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40649283. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 1272. Iteration 1 A*A^-1 deviation from orthogonality is 4.14D-15 for 1100 308. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 230. Iteration 1 A^-1*A deviation from orthogonality is 2.95D-15 for 1330 708. Error on total polarization charges = 0.00935 SCF Done: E(RAPF) = -1794.20712089 A.U. after 4 cycles NFock= 4 Conv=0.29D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000135 0.000000300 -0.000000084 2 9 0.000000356 0.000000742 0.000000559 3 9 0.000000025 0.000000692 0.000000039 4 8 0.000000011 -0.000000068 0.000000086 5 7 0.000000291 0.000000061 0.000000426 6 7 0.000000487 -0.000000362 0.000000270 7 7 0.000000589 -0.000000152 0.000000730 8 7 -0.000000318 0.000000034 -0.000000203 9 7 -0.000000514 -0.000001622 -0.000000925 10 6 0.000000470 -0.000000404 0.000000613 11 6 0.000000527 -0.000000044 0.000000647 12 6 0.000000132 -0.000000042 0.000000376 13 6 0.000000028 0.000000425 -0.000000020 14 6 -0.000000020 0.000000562 0.000000024 15 6 -0.000000176 0.000000573 -0.000000223 16 6 0.000000213 0.000000081 -0.000000064 17 6 -0.000000141 -0.000000133 -0.000000094 18 6 -0.000000140 -0.000000275 -0.000000293 19 6 -0.000000214 -0.000001508 -0.000000595 20 6 -0.000000200 -0.000000576 -0.000000247 21 6 -0.000000204 -0.000000722 -0.000000407 22 6 -0.000000212 -0.000001052 -0.000000516 23 6 -0.000000443 -0.000001070 -0.000000668 24 6 -0.000000371 -0.000000909 -0.000000676 25 6 -0.000000270 -0.000000668 -0.000000501 26 6 -0.000000011 0.000000565 0.000000156 27 6 -0.000000031 0.000000560 0.000000110 28 6 0.000000048 0.000000639 0.000000391 29 6 0.000000151 0.000001005 0.000000232 30 6 0.000000204 0.000001016 0.000000390 31 6 0.000000229 0.000000661 0.000000645 32 1 0.000000479 -0.000000605 0.000000497 33 1 0.000000507 0.000000286 0.000000677 34 1 -0.000000082 -0.000000027 -0.000000107 35 1 -0.000000011 0.000000613 0.000000094 36 1 -0.000000066 -0.000000202 -0.000000149 37 1 -0.000000119 -0.000000675 -0.000000285 38 1 -0.000000208 -0.000001207 -0.000000488 39 1 -0.000000422 -0.000000990 -0.000000706 40 1 -0.000000351 -0.000000456 -0.000000498 41 1 -0.000000079 0.000000359 -0.000000085 42 1 0.000000154 0.000001144 0.000000376 43 1 0.000000252 0.000001200 0.000000576 44 1 0.000000321 0.000000349 0.000000381 45 1 0.000000238 -0.000000056 0.000000301 46 1 -0.000000380 0.000000455 -0.000000354 47 1 -0.000000361 0.000000702 -0.000000274 48 1 -0.000000233 0.000000801 -0.000000133 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001622 RMS 0.000000501 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000466 RMS 0.000000067 Search for a local minimum. Step number 230 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 230 DE= 5.59D-11 DEPred=-1.42D-11 R=-3.93D+00 Trust test=-3.93D+00 RLast= 7.48D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 0 -1 ITU= 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 ITU= -1 0 0 -1 -1 -1 0 0 -1 0 -1 -1 -1 0 -1 0 0 0 -1 -1 ITU= 0 -1 -1 0 0 -1 0 0 -1 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 ITU= -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 -1 -1 Eigenvalues --- 0.00222 0.00286 0.00302 0.00402 0.00504 Eigenvalues --- 0.00813 0.00948 0.01268 0.01473 0.01637 Eigenvalues --- 0.01795 0.01929 0.02049 0.02068 0.02079 Eigenvalues --- 0.02129 0.02143 0.02154 0.02175 0.02186 Eigenvalues --- 0.02195 0.02202 0.02213 0.02229 0.02234 Eigenvalues --- 0.02255 0.02268 0.02290 0.02305 0.02413 Eigenvalues --- 0.02476 0.02502 0.03123 0.04586 0.04694 Eigenvalues --- 0.04884 0.05088 0.05497 0.05563 0.05582 Eigenvalues --- 0.05801 0.06104 0.06284 0.06627 0.07318 Eigenvalues --- 0.07400 0.08459 0.08638 0.09900 0.12600 Eigenvalues --- 0.15078 0.15507 0.15784 0.15944 0.15959 Eigenvalues --- 0.15994 0.16001 0.16002 0.16011 0.16021 Eigenvalues --- 0.16026 0.16121 0.16191 0.16967 0.18637 Eigenvalues --- 0.19119 0.19349 0.20690 0.21998 0.22062 Eigenvalues --- 0.22355 0.22818 0.23015 0.23409 0.23760 Eigenvalues --- 0.23982 0.24477 0.24678 0.24852 0.24981 Eigenvalues --- 0.25087 0.25173 0.25808 0.26404 0.26583 Eigenvalues --- 0.27226 0.28521 0.29405 0.30088 0.31096 Eigenvalues --- 0.32188 0.33623 0.34445 0.34502 0.34532 Eigenvalues --- 0.34671 0.34741 0.34816 0.34997 0.35354 Eigenvalues --- 0.35415 0.35439 0.35466 0.35496 0.35577 Eigenvalues --- 0.35686 0.35982 0.36126 0.36543 0.37110 Eigenvalues --- 0.39627 0.40892 0.41299 0.42137 0.42340 Eigenvalues --- 0.42872 0.44216 0.45320 0.45568 0.46570 Eigenvalues --- 0.46785 0.46879 0.47225 0.47366 0.47549 Eigenvalues --- 0.47935 0.48504 0.49181 0.51298 0.51475 Eigenvalues --- 0.52637 0.53756 0.54057 0.56218 0.59269 Eigenvalues --- 0.65091 0.67583 1.26679 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 230 229 228 227 226 225 224 223 222 221 RFO step: Lambda=-5.51157426D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.21648121D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002137 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28399 0.00000 0.00000 0.00000 0.00000 3.28399 R2 3.24078 0.00000 0.00000 0.00000 0.00000 3.24078 R3 2.56039 -0.00000 0.00000 -0.00000 -0.00000 2.56039 R4 2.54003 0.00000 0.00000 0.00000 0.00000 2.54003 R5 2.65202 0.00000 0.00000 0.00000 0.00000 2.65202 R6 1.84701 -0.00000 0.00000 -0.00000 -0.00000 1.84701 R7 2.55187 0.00000 0.00000 0.00000 0.00000 2.55187 R8 2.54376 -0.00000 0.00000 -0.00000 -0.00000 2.54375 R9 2.73198 0.00000 0.00000 0.00000 0.00000 2.73198 R10 2.49770 -0.00000 0.00000 -0.00000 -0.00000 2.49770 R11 2.56659 -0.00000 0.00000 0.00000 0.00000 2.56659 R12 2.49785 0.00000 0.00000 0.00000 0.00000 2.49785 R13 2.46561 -0.00000 0.00000 -0.00000 -0.00000 2.46561 R14 2.60519 0.00000 0.00000 -0.00000 -0.00000 2.60519 R15 2.19787 -0.00000 0.00000 -0.00000 -0.00000 2.19787 R16 2.04441 -0.00000 0.00000 -0.00000 -0.00000 2.04441 R17 2.04293 0.00000 0.00000 0.00000 0.00000 2.04293 R18 2.93706 -0.00000 0.00000 -0.00000 -0.00000 2.93706 R19 2.06209 0.00000 0.00000 0.00000 0.00000 2.06209 R20 2.06233 0.00000 0.00000 0.00000 0.00000 2.06233 R21 2.95973 -0.00000 0.00000 -0.00000 -0.00000 2.95973 R22 2.88182 -0.00000 0.00000 -0.00000 -0.00000 2.88182 R23 2.89967 -0.00000 0.00000 -0.00000 -0.00000 2.89967 R24 2.84265 0.00000 0.00000 -0.00000 -0.00000 2.84265 R25 2.06638 0.00000 0.00000 0.00000 0.00000 2.06638 R26 2.06435 -0.00000 0.00000 -0.00000 -0.00000 2.06435 R27 2.06555 0.00000 0.00000 0.00000 0.00000 2.06555 R28 2.06492 -0.00000 0.00000 -0.00000 -0.00000 2.06492 R29 2.59246 -0.00000 0.00000 -0.00000 -0.00000 2.59246 R30 2.04197 0.00000 0.00000 0.00000 0.00000 2.04197 R31 2.77702 0.00000 0.00000 0.00000 0.00000 2.77702 R32 2.70086 0.00000 0.00000 0.00000 0.00000 2.70086 R33 2.65142 -0.00000 0.00000 -0.00000 -0.00000 2.65142 R34 2.65026 0.00000 0.00000 0.00000 0.00000 2.65026 R35 2.61765 0.00000 0.00000 0.00000 0.00000 2.61765 R36 2.05050 0.00000 0.00000 0.00000 0.00000 2.05050 R37 2.65080 -0.00000 0.00000 -0.00000 -0.00000 2.65080 R38 2.04971 0.00000 0.00000 0.00000 0.00000 2.04971 R39 2.64891 0.00000 0.00000 0.00000 0.00000 2.64891 R40 2.61958 -0.00000 0.00000 -0.00000 -0.00000 2.61958 R41 2.04993 0.00000 0.00000 -0.00000 -0.00000 2.04993 R42 2.04882 0.00000 0.00000 0.00000 0.00000 2.04882 R43 2.63789 -0.00000 0.00000 -0.00000 -0.00000 2.63789 R44 2.63943 -0.00000 0.00000 -0.00000 -0.00000 2.63943 R45 2.62049 -0.00000 0.00000 -0.00000 -0.00000 2.62049 R46 2.04610 -0.00000 0.00000 -0.00000 -0.00000 2.04610 R47 2.61997 0.00000 0.00000 0.00000 0.00000 2.61997 R48 2.62934 0.00000 0.00000 0.00000 0.00000 2.62934 R49 2.04877 0.00000 0.00000 0.00000 0.00000 2.04877 R50 2.61846 0.00000 0.00000 0.00000 0.00000 2.61846 R51 2.04931 0.00000 0.00000 0.00000 0.00000 2.04931 A1 1.56409 -0.00000 0.00000 -0.00000 -0.00000 1.56409 A2 1.85758 -0.00000 0.00000 0.00000 0.00000 1.85758 A3 1.91338 -0.00000 0.00000 -0.00000 -0.00000 1.91338 A4 2.11061 0.00000 0.00000 0.00000 0.00000 2.11061 A5 2.25878 0.00000 0.00000 0.00000 0.00000 2.25878 A6 1.78733 0.00000 0.00000 0.00000 0.00000 1.78733 A7 1.78476 0.00000 0.00000 -0.00000 -0.00000 1.78476 A8 1.96107 0.00000 0.00000 0.00000 0.00000 1.96107 A9 2.01072 -0.00000 0.00000 -0.00000 -0.00000 2.01072 A10 2.12132 0.00000 0.00000 0.00000 0.00000 2.12132 A11 2.15113 -0.00000 0.00000 -0.00000 -0.00000 2.15113 A12 1.92858 0.00000 0.00000 0.00000 0.00000 1.92858 A13 2.14607 -0.00000 0.00000 -0.00000 -0.00000 2.14607 A14 2.20848 -0.00000 0.00000 -0.00000 -0.00000 2.20848 A15 1.96939 0.00000 0.00000 0.00000 0.00000 1.96939 A16 1.89858 -0.00000 0.00000 -0.00000 -0.00000 1.89858 A17 1.85784 -0.00000 0.00000 0.00000 0.00000 1.85784 A18 1.92835 -0.00000 0.00000 -0.00000 -0.00000 1.92835 A19 1.91199 -0.00000 0.00000 0.00000 0.00000 1.91199 A20 1.89515 0.00000 0.00000 0.00000 0.00000 1.89515 A21 1.91794 0.00000 0.00000 0.00000 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0.00000 0.00000 3.14057 D85 0.00632 -0.00000 0.00000 0.00000 0.00000 0.00632 D86 3.13841 -0.00000 0.00000 -0.00000 -0.00000 3.13841 D87 -3.11651 0.00000 0.00000 0.00000 0.00000 -3.11651 D88 0.01558 0.00000 0.00000 0.00000 0.00000 0.01558 D89 3.13927 0.00000 0.00000 0.00000 0.00000 3.13927 D90 0.00104 0.00000 0.00000 0.00000 0.00000 0.00104 D91 0.00714 0.00000 0.00000 0.00000 0.00000 0.00714 D92 -3.13109 0.00000 0.00000 0.00000 0.00000 -3.13109 D93 3.14085 0.00000 0.00000 -0.00000 -0.00000 3.14085 D94 0.00279 0.00000 0.00000 0.00000 0.00000 0.00279 D95 -0.00411 0.00000 0.00000 -0.00000 -0.00000 -0.00411 D96 3.14101 0.00000 0.00000 -0.00000 -0.00000 3.14101 D97 -0.00013 -0.00000 0.00000 -0.00000 -0.00000 -0.00013 D98 -3.13335 0.00000 0.00000 -0.00000 -0.00000 -3.13335 D99 3.13792 -0.00000 0.00000 -0.00000 -0.00000 3.13792 D100 0.00470 0.00000 0.00000 -0.00000 -0.00000 0.00470 D101 -3.12829 0.00000 0.00000 -0.00000 -0.00000 -3.12829 D102 0.01275 0.00000 0.00000 -0.00000 -0.00000 0.01275 D103 0.00008 -0.00000 0.00000 -0.00000 -0.00000 0.00008 D104 3.14111 -0.00000 0.00000 -0.00000 -0.00000 3.14111 D105 -0.01083 0.00000 0.00000 0.00000 0.00000 -0.01083 D106 3.12856 0.00000 0.00000 0.00000 0.00000 3.12856 D107 -3.13886 0.00000 0.00000 0.00000 0.00000 -3.13885 D108 0.00053 0.00000 0.00000 0.00000 0.00000 0.00054 D109 3.14109 0.00000 0.00000 0.00000 0.00000 3.14109 D110 -0.00063 0.00000 0.00000 0.00000 0.00000 -0.00063 D111 0.00006 -0.00000 0.00000 -0.00000 -0.00000 0.00006 D112 3.14153 0.00000 0.00000 -0.00000 -0.00000 3.14153 D113 -3.14116 0.00000 0.00000 0.00000 0.00000 -3.14116 D114 0.00016 0.00000 0.00000 0.00000 0.00000 0.00016 D115 0.00055 0.00000 0.00000 0.00000 0.00000 0.00055 D116 -3.14131 0.00000 0.00000 0.00000 0.00000 -3.14131 D117 0.00006 -0.00000 0.00000 -0.00000 -0.00000 0.00006 D118 -3.14080 -0.00000 0.00000 -0.00000 -0.00000 -3.14080 D119 -3.14126 -0.00000 0.00000 -0.00000 -0.00000 -3.14126 D120 0.00106 -0.00000 0.00000 -0.00000 -0.00000 0.00106 D121 3.13882 -0.00000 0.00000 -0.00000 -0.00000 3.13882 D122 -0.00061 -0.00000 0.00000 -0.00000 -0.00000 -0.00061 D123 -0.00349 -0.00000 0.00000 -0.00000 -0.00000 -0.00349 D124 3.14026 -0.00000 0.00000 -0.00000 -0.00000 3.14026 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000137 0.000006 NO RMS Displacement 0.000021 0.000004 NO Predicted change in Energy=-1.102428D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965001 7.977809 6.696178 2 9 0 -2.000555 10.814030 2.790448 3 9 0 2.384591 9.355880 -0.047435 4 8 0 1.084290 8.430110 4.473324 5 7 0 1.112231 11.209734 5.093615 6 7 0 2.117106 10.937281 5.953590 7 7 0 2.694594 12.634678 4.573027 8 7 0 -0.488042 7.380428 6.491698 9 7 0 3.764718 4.202457 11.976112 10 6 0 3.038849 11.816505 5.601007 11 6 0 1.474415 12.219250 4.280180 12 6 0 -0.110570 10.438701 5.111381 13 6 0 -0.053996 9.196426 4.179092 14 6 0 -1.351648 8.342115 4.377330 15 6 0 -1.365899 7.116375 3.454368 16 6 0 -1.473548 7.894170 5.808170 17 6 0 -2.183207 7.277924 8.052647 18 6 0 -0.863212 7.031637 7.771602 19 6 0 2.980864 4.684897 11.265098 20 6 0 0.124512 6.436284 8.682369 21 6 0 -0.109834 6.366579 10.063975 22 6 0 0.820467 5.791116 10.913782 23 6 0 2.016710 5.277016 10.391876 24 6 0 2.266419 5.348570 9.014409 25 6 0 1.326438 5.923418 8.173220 26 6 0 0.067775 9.647529 2.727444 27 6 0 1.184458 9.289985 1.969982 28 6 0 1.297011 9.716451 0.655297 29 6 0 0.330563 10.498859 0.042112 30 6 0 -0.788114 10.862853 0.785097 31 6 0 -0.898400 10.436317 2.098821 32 1 0 3.991808 11.872398 6.110082 33 1 0 0.826377 12.616676 3.511538 34 1 0 0.907649 7.989448 5.327673 35 1 0 -2.211409 8.975225 4.141364 36 1 0 -2.733400 7.070028 8.959113 37 1 0 -1.019819 6.780986 10.485381 38 1 0 0.631580 5.744542 11.980854 39 1 0 3.191750 4.951490 8.610884 40 1 0 1.515249 5.972328 7.106717 41 1 0 1.959310 8.679505 2.416373 42 1 0 0.452548 10.813419 -0.988218 43 1 0 -1.576573 11.472907 0.358253 44 1 0 -0.940312 11.089423 4.830614 45 1 0 -0.256501 10.114576 6.143205 46 1 0 -0.483917 6.497374 3.634079 47 1 0 -2.259244 6.513438 3.636407 48 1 0 -1.368437 7.423865 2.405819 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.922299 0.000000 3 F 8.717427 5.423033 0.000000 4 O 4.641380 4.246341 4.794278 0.000000 5 N 5.444021 3.892377 5.611245 2.848131 0.000000 6 N 5.927708 5.193822 6.211657 3.089304 1.350393 7 N 7.630545 5.341982 5.674089 4.503489 2.192111 8 N 2.556170 5.270348 7.410445 2.765482 4.379394 9 N 9.349873 12.701484 13.154019 9.019400 10.173809 10 C 7.209799 5.856602 6.195775 4.069354 2.082660 11 C 6.598128 4.033530 5.268354 3.814063 1.346097 12 C 4.088441 3.016562 5.831956 2.422652 1.445700 13 C 4.036669 2.886878 4.882178 1.403391 2.499969 14 C 2.848277 3.008262 5.879264 2.439416 3.847987 15 C 3.715982 3.810017 5.598588 2.961013 5.058048 16 C 1.737811 4.232017 7.163096 2.934549 4.264951 17 C 1.714949 6.342566 9.528589 4.981528 5.922407 18 C 2.543481 6.357039 8.779959 4.077638 5.341393 19 C 8.189726 11.584494 12.253450 7.984473 9.173466 20 C 3.983259 7.641682 9.478475 4.755268 6.053145 21 C 4.700011 8.732631 10.835068 6.077785 7.046564 22 C 6.074502 9.958734 11.631952 6.965155 7.957441 23 C 6.765347 10.226370 11.213906 6.770573 8.005422 24 C 6.297210 9.317511 9.909062 5.613802 7.145489 25 C 4.981830 7.997575 8.971101 4.475642 6.121681 26 C 5.266550 2.375433 3.626658 2.358709 3.021612 27 C 6.424697 3.624939 2.348326 2.648799 3.667115 28 C 7.594726 4.078909 1.344125 4.034508 4.686439 29 C 7.841749 3.617567 2.352329 4.948077 5.160817 30 C 6.928434 2.343893 3.609727 4.798661 4.721755 31 C 5.608100 1.354903 4.068389 3.687030 3.689119 32 H 7.994281 6.931704 6.843319 4.793953 3.124786 33 H 6.784952 3.429439 5.072190 4.303357 2.136391 34 H 4.107354 4.782617 5.739363 0.977393 3.235255 35 H 2.844260 2.291427 6.230100 3.356930 4.116599 36 H 2.449200 7.253071 10.608339 6.045402 6.846029 37 H 4.424271 8.742955 11.364871 6.579643 7.295929 38 H 6.771314 10.820879 12.680480 7.986253 8.805306 39 H 7.122521 9.757402 9.747649 5.801862 7.474035 40 H 4.925763 7.377882 7.961537 3.627834 5.625427 41 H 6.561855 4.514052 2.590116 2.249201 3.779845 42 H 8.875261 4.505112 2.596590 5.992303 6.130330 43 H 7.369717 2.555280 4.509679 5.768242 5.451842 44 H 4.154737 2.315650 6.152684 3.361341 2.072819 45 H 3.493927 3.843428 6.773109 2.724637 2.043143 46 H 4.209978 4.652464 5.472928 2.626609 5.185005 47 H 3.464775 4.390633 6.573841 3.943765 5.962004 48 H 4.611187 3.469976 4.882249 3.361989 5.264101 6 7 8 9 10 6 N 0.000000 7 N 2.262875 0.000000 8 N 4.441571 6.435652 0.000000 9 N 9.183858 11.271787 7.633104 0.000000 10 C 1.321727 1.358182 5.736817 9.957037 0.000000 11 C 2.203814 1.321808 5.670648 11.346445 2.086681 12 C 2.433195 3.602928 3.376506 10.051524 3.472307 13 C 3.300470 4.419447 2.972270 10.015779 4.295619 14 C 4.609961 5.902243 2.478146 10.052635 5.731077 15 C 5.742539 6.941950 3.172654 10.365051 6.789778 16 C 4.708977 6.432061 1.304747 8.894475 5.982421 17 C 6.024087 8.037134 2.306655 7.760792 7.340241 18 C 5.238465 7.367696 1.378609 6.862937 6.544657 19 C 8.249273 10.395421 6.487260 1.163064 9.107422 20 C 5.628111 7.868424 2.462858 5.393499 6.850908 21 C 6.538030 8.792292 3.732573 4.832375 7.715827 22 C 7.264143 9.515874 4.877800 3.510128 8.333793 23 C 7.193542 9.404983 5.090139 2.592299 8.170809 24 C 6.373742 8.543803 4.252008 3.511433 7.354057 25 C 5.539921 7.737845 2.871016 4.834140 6.654105 26 C 4.033762 4.385135 4.429254 11.351391 4.667879 27 C 4.410504 4.499258 5.185516 11.517957 4.796500 28 C 5.498627 5.081132 6.535059 12.831780 5.648387 29 C 6.191084 5.538913 7.210540 13.923307 6.322366 30 C 5.929516 5.442153 6.691982 13.795941 6.224796 31 C 4.919704 4.885089 5.366956 12.576429 5.447215 32 H 2.100819 2.150900 6.355508 9.658669 1.081856 33 H 3.232641 2.148794 6.166631 12.291539 3.146614 34 H 3.247195 5.033967 1.916719 8.167367 4.388974 35 H 5.086243 6.135698 3.322265 10.948822 6.145619 36 H 6.893201 8.925593 3.350540 7.716916 8.192972 37 H 6.903058 9.111449 4.073281 5.635858 8.104712 38 H 8.093160 10.325014 5.836139 3.492077 9.130506 39 H 6.636699 8.693839 4.891990 3.494868 7.497412 40 H 5.132513 7.224773 2.524712 5.648324 6.224382 41 H 4.199328 4.564558 4.928022 10.709438 4.598703 42 H 7.139664 6.266673 8.283675 14.924783 7.149336 43 H 6.725917 6.112029 7.453350 14.709300 6.993329 44 H 3.260679 3.958119 4.089058 10.982976 4.117751 45 H 2.519286 4.186327 2.765976 9.227468 3.748316 46 H 5.644310 6.975031 2.990951 9.638832 6.676215 47 H 6.640193 7.930155 3.470089 10.544166 7.749320 48 H 6.089317 6.953961 4.179879 11.327721 6.994903 11 12 13 14 15 11 C 0.000000 12 C 2.524565 0.000000 13 C 3.388764 1.554223 0.000000 14 C 4.798776 2.544559 1.566221 0.000000 15 C 5.898193 3.919106 2.563772 1.534438 0.000000 16 C 5.452665 2.969488 2.522874 1.504267 2.481318 17 C 7.212934 4.789299 4.818570 3.915603 4.673143 18 C 6.675767 4.387634 4.271683 3.671104 4.347228 19 C 10.383879 8.973932 8.931727 8.921169 9.263582 20 C 7.392172 5.369037 5.284861 4.934025 5.478672 21 C 8.379492 6.411737 6.530161 6.146770 6.769550 22 C 9.260303 7.492311 7.597162 7.345126 7.885389 23 C 9.265069 7.684525 7.632056 7.544232 7.934375 24 C 8.381314 6.840551 6.600804 6.599562 6.872622 25 C 7.403726 5.641598 5.345207 5.237463 5.562319 26 C 3.317133 2.518117 1.524993 2.537911 2.998430 27 C 3.741882 3.586785 2.534302 3.622929 3.665010 28 C 4.408543 4.728596 3.809564 4.770506 4.656853 29 C 4.714802 5.088782 4.354173 5.125963 5.095358 30 C 4.378865 4.399512 3.851637 4.424458 4.636263 31 C 3.683399 3.113872 2.564737 3.127734 3.616362 32 H 3.131471 4.458968 5.220927 6.634595 7.640523 33 H 1.081070 2.860235 3.594272 4.874963 5.921372 34 H 4.394279 2.661276 1.923746 2.476278 3.072548 35 H 4.912053 2.737922 2.169051 1.093480 2.154570 36 H 8.130966 5.747368 5.877872 4.951786 5.672251 37 H 8.619770 6.563953 6.821762 6.313123 7.047510 38 H 10.096168 8.353178 8.558798 8.276120 8.864132 39 H 8.632762 7.298036 6.942272 7.075436 7.214469 40 H 6.856750 5.154914 4.629075 4.613518 4.790566 41 H 4.029726 3.826518 2.725396 3.862852 3.818091 42 H 5.547665 6.136988 5.438046 6.176696 6.058998 43 H 5.024646 5.080450 4.701002 5.099552 5.348802 44 H 2.722204 1.091212 2.189401 2.814671 4.226144 45 H 3.300998 1.091336 2.177555 2.731169 4.177298 46 H 6.082136 4.225620 2.786890 2.169896 1.092406 47 H 6.849157 4.711692 3.515118 2.171809 1.093040 48 H 5.881390 4.241642 2.830940 2.174930 1.092708 16 17 18 19 20 16 C 0.000000 17 C 2.433321 0.000000 18 C 2.229695 1.371871 0.000000 19 C 7.740755 6.611449 5.699879 0.000000 20 C 3.597256 2.535839 1.469538 4.230436 0.000000 21 C 4.722831 3.029005 2.502969 3.717952 1.403073 22 C 5.979349 4.406671 3.774514 2.452439 2.424829 23 C 6.327855 5.207200 4.270653 1.429236 2.801201 24 C 5.545034 4.944347 3.764555 2.452854 2.425106 25 C 4.161400 3.763886 2.486768 3.718974 1.402459 26 C 3.865336 6.248179 5.757878 10.295890 6.765830 27 C 4.872882 7.237981 6.553768 10.527729 7.370429 28 C 6.127708 8.531068 7.906744 11.862537 8.750322 29 C 6.579259 8.992337 8.555218 12.914398 9.549922 30 C 5.874876 8.222851 7.968382 12.735885 9.099138 31 C 4.533495 6.861065 6.616157 11.495571 7.771082 32 H 6.766651 7.938108 7.054420 8.902605 7.150103 33 H 5.732908 7.627683 7.224647 11.299231 8.088718 34 H 2.431060 4.181524 3.166408 7.104315 3.778837 35 H 2.119283 4.263773 4.332874 9.803785 5.702936 36 H 3.492117 1.080562 2.215685 6.607513 2.940388 37 H 4.829218 2.742009 2.729825 4.583341 2.163138 38 H 6.866913 5.070020 4.648529 2.674750 3.408171 39 H 6.187050 5.883374 4.634019 2.675892 3.408471 40 H 3.783201 4.034594 2.687245 4.593216 2.152228 41 H 4.889330 7.133895 6.273801 9.762192 6.903711 42 H 7.643478 10.059034 9.631591 13.931795 10.620131 43 H 6.520703 8.784622 8.671304 13.631089 9.876851 44 H 3.383726 5.143327 5.012084 9.889194 6.133643 45 H 2.554145 3.924890 3.538967 8.136076 4.485795 46 H 2.767143 4.797978 4.189082 8.574511 5.085190 47 H 2.690779 4.482565 4.395142 9.433940 5.581217 48 H 3.436310 5.707172 5.403770 10.242323 6.526814 21 22 23 24 25 21 C 0.000000 22 C 1.385203 0.000000 23 C 2.411816 1.402741 0.000000 24 C 2.790074 2.427806 1.401745 0.000000 25 C 2.415414 2.790016 2.411793 1.386223 0.000000 26 C 8.038711 9.080451 9.035665 7.927233 6.716377 27 C 8.702541 9.610729 9.366155 8.144282 7.059326 28 C 10.085836 10.994174 10.725088 9.481186 8.420637 29 C 10.849306 11.857320 11.714450 10.524976 9.383035 30 C 10.333157 11.441167 11.461187 10.366246 9.135300 31 C 8.979325 10.111178 10.192694 9.150224 7.887616 32 H 7.922802 8.373465 8.107640 7.346592 6.837477 33 H 9.103551 10.068838 10.130476 9.229337 8.171967 34 H 5.108966 6.003738 5.850936 4.734185 3.541327 35 H 6.804335 8.074433 8.403728 7.546532 6.171366 36 H 2.932347 4.252801 5.275533 5.288163 4.291227 37 H 1.085076 2.133079 3.389864 3.874911 3.403885 38 H 2.147336 1.084662 2.159171 3.410175 3.874649 39 H 3.874843 3.410468 2.158383 1.084778 2.148391 40 H 3.397309 3.874184 3.395171 2.143039 1.084191 41 H 8.253290 9.046861 8.671151 7.397534 6.413877 42 H 11.926510 12.923486 12.751662 11.541544 10.421504 43 H 11.064672 12.224882 12.327787 11.278525 10.014890 44 H 7.098100 8.256956 8.570629 7.793886 6.557346 45 H 5.425996 6.527677 6.827933 6.109316 4.918583 46 H 6.442098 7.429286 7.308231 6.150777 4.920429 47 H 6.779024 7.935146 8.090048 7.124707 5.812737 48 H 7.832579 8.935468 8.935619 7.822563 6.540383 26 27 28 29 30 26 C 0.000000 27 C 1.395910 0.000000 28 C 2.410304 1.386701 0.000000 29 C 2.829280 2.430473 1.386428 0.000000 30 C 2.445868 2.787276 2.383030 1.391386 0.000000 31 C 1.396727 2.380961 2.724299 2.396730 1.385629 32 H 5.638290 5.629431 6.454821 7.218835 7.226499 33 H 3.163244 3.683950 4.097672 4.094862 3.621596 34 H 3.196219 3.611386 4.996523 5.879399 5.636228 35 H 2.765112 4.043004 5.001109 5.058354 4.105294 36 H 7.302315 8.314191 9.602142 10.032829 9.218688 37 H 8.341793 9.146908 10.517376 11.167272 10.526672 38 H 10.058668 10.634538 12.020279 12.854093 12.391837 39 H 8.150269 8.182502 9.465002 10.601111 10.584256 40 H 5.897484 6.123914 7.462366 8.473583 8.317788 41 H 2.147496 1.082750 2.148322 3.405875 3.869937 42 H 3.913246 3.406977 2.148860 1.084163 2.164793 43 H 3.413056 3.871190 3.380956 2.164690 1.084449 44 H 2.742011 3.991972 4.931932 4.989353 4.054715 45 H 3.462761 4.491336 5.717433 6.141307 5.436162 46 H 3.324129 3.653952 4.733635 5.438519 5.221747 47 H 4.007963 4.727078 5.638552 5.958997 5.404776 48 H 2.666614 3.192119 3.927453 4.234300 3.845797 31 32 33 34 35 31 C 0.000000 32 H 6.485882 0.000000 33 H 3.118428 4.162490 0.000000 34 H 4.435591 5.020109 4.971538 0.000000 35 H 2.833860 7.123858 4.783826 3.479599 0.000000 36 H 7.858927 8.741176 8.550637 5.223976 5.207011 37 H 9.149348 8.377477 9.278911 5.637150 6.817706 38 H 11.045731 9.127307 10.908414 7.027136 8.943015 39 H 9.445614 7.402235 9.505441 5.022528 8.084627 40 H 7.129651 6.475913 7.585988 2.757345 5.630160 41 H 3.369531 5.288582 4.240783 3.171409 4.523045 42 H 3.390734 8.002103 4.862025 6.933427 6.065330 43 H 2.136356 8.015609 4.126207 6.557514 4.577484 44 H 2.809092 5.155181 2.682099 3.643059 2.561364 45 H 4.107626 4.597734 3.789301 2.556659 3.021118 46 H 4.247833 7.419811 6.259213 2.651604 3.062893 47 H 4.427759 8.597277 6.840042 3.881778 2.513497 48 H 3.064319 7.889437 5.745007 3.746690 2.475770 36 37 38 39 40 36 H 0.000000 37 H 2.312876 0.000000 38 H 4.712847 2.457189 0.000000 39 H 6.302133 4.959649 4.305822 0.000000 40 H 4.763123 4.300683 4.958828 2.472910 0.000000 41 H 8.210931 8.808431 10.092382 7.334096 5.433721 42 H 11.095614 12.250381 13.925603 11.576192 9.491758 43 H 9.731310 11.175098 13.144390 11.548667 9.238913 44 H 6.034501 7.109524 9.064466 8.308948 6.115153 45 H 4.830491 5.527202 7.346022 6.681118 4.607133 46 H 5.808967 6.878079 8.454570 6.377216 4.041233 47 H 5.372692 6.965357 8.864416 7.543106 5.155837 48 H 6.703282 8.112592 9.924792 8.087693 5.702723 41 42 43 44 45 41 H 0.000000 42 H 4.291289 0.000000 43 H 4.953930 2.522943 0.000000 44 H 4.477061 5.989578 4.533641 0.000000 45 H 4.567113 7.200578 6.087144 1.772236 0.000000 46 H 3.494833 6.393031 6.056473 4.767275 4.408127 47 H 4.896583 6.872468 5.984035 4.909721 4.823195 48 H 3.556774 5.130745 4.542091 4.415794 4.737550 46 47 48 46 H 0.000000 47 H 1.775401 0.000000 48 H 1.774650 1.771091 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2295883 0.0722156 0.0655257 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2349612660 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-53453.chk" B after Tr= 0.000012 0.000007 -0.000010 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40649283. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 382. Iteration 1 A*A^-1 deviation from orthogonality is 2.47D-15 for 2849 2420. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 382. Iteration 1 A^-1*A deviation from orthogonality is 1.98D-15 for 2975 2765. Error on total polarization charges = 0.00935 SCF Done: E(RAPF) = -1794.20712089 A.U. after 3 cycles NFock= 3 Conv=0.72D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000083 0.000000218 0.000000036 2 9 0.000000104 0.000000890 0.000000424 3 9 -0.000000093 0.000000701 0.000000162 4 8 -0.000000063 0.000000180 -0.000000160 5 7 0.000000537 -0.000000180 0.000000518 6 7 0.000000190 -0.000000292 0.000000403 7 7 0.000000584 -0.000000142 0.000000606 8 7 -0.000000082 -0.000000136 -0.000000155 9 7 -0.000000439 -0.000001640 -0.000000864 10 6 0.000000459 -0.000000469 0.000000498 11 6 0.000000387 0.000000093 0.000000655 12 6 0.000000373 0.000000297 0.000000376 13 6 0.000000059 0.000000177 0.000000299 14 6 -0.000000098 0.000000345 0.000000001 15 6 -0.000000302 0.000000604 -0.000000183 16 6 -0.000000106 0.000000221 0.000000016 17 6 -0.000000070 -0.000000106 -0.000000170 18 6 -0.000000125 -0.000000170 -0.000000327 19 6 -0.000000326 -0.000001477 -0.000000694 20 6 -0.000000230 -0.000000539 -0.000000421 21 6 -0.000000194 -0.000000774 -0.000000391 22 6 -0.000000387 -0.000000997 -0.000000466 23 6 -0.000000301 -0.000001124 -0.000000635 24 6 -0.000000338 -0.000000886 -0.000000710 25 6 -0.000000353 -0.000000579 -0.000000512 26 6 0.000000125 0.000000503 0.000000342 27 6 0.000000117 0.000000439 0.000000074 28 6 0.000000026 0.000000824 -0.000000036 29 6 0.000000091 0.000000947 0.000000510 30 6 0.000000276 0.000000961 0.000000448 31 6 0.000000190 0.000000890 0.000000047 32 1 0.000000520 -0.000000651 0.000000504 33 1 0.000000543 0.000000277 0.000000725 34 1 -0.000000076 -0.000000086 -0.000000114 35 1 0.000000038 0.000000581 0.000000187 36 1 -0.000000144 -0.000000185 -0.000000207 37 1 -0.000000107 -0.000000744 -0.000000268 38 1 -0.000000231 -0.000001228 -0.000000487 39 1 -0.000000388 -0.000000960 -0.000000717 40 1 -0.000000291 -0.000000457 -0.000000462 41 1 -0.000000020 0.000000260 0.000000056 42 1 0.000000157 0.000001120 0.000000458 43 1 0.000000320 0.000001160 0.000000598 44 1 0.000000360 0.000000244 0.000000564 45 1 0.000000248 -0.000000023 0.000000285 46 1 -0.000000303 0.000000434 -0.000000332 47 1 -0.000000315 0.000000694 -0.000000302 48 1 -0.000000239 0.000000787 -0.000000180 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001640 RMS 0.000000500 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000475 RMS 0.000000069 Search for a local minimum. Step number 231 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 231 DE= -7.14D-11 DEPred=-1.10D-11 R= 6.48D+00 Trust test= 6.48D+00 RLast= 6.46D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 0 ITU= -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 ITU= -1 -1 0 0 -1 -1 -1 0 0 -1 0 -1 -1 -1 0 -1 0 0 0 -1 ITU= -1 0 -1 -1 0 0 -1 0 0 -1 -1 -1 -1 0 0 -1 0 -1 -1 0 ITU= -1 -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 -1 Eigenvalues --- 0.00222 0.00286 0.00302 0.00402 0.00504 Eigenvalues --- 0.00813 0.00948 0.01268 0.01473 0.01637 Eigenvalues --- 0.01795 0.01929 0.02049 0.02068 0.02079 Eigenvalues --- 0.02129 0.02143 0.02154 0.02175 0.02186 Eigenvalues --- 0.02195 0.02202 0.02213 0.02229 0.02234 Eigenvalues --- 0.02255 0.02268 0.02290 0.02305 0.02413 Eigenvalues --- 0.02476 0.02502 0.03123 0.04586 0.04694 Eigenvalues --- 0.04884 0.05088 0.05497 0.05563 0.05582 Eigenvalues --- 0.05801 0.06104 0.06284 0.06627 0.07318 Eigenvalues --- 0.07400 0.08459 0.08638 0.09900 0.12600 Eigenvalues --- 0.15078 0.15507 0.15784 0.15944 0.15959 Eigenvalues --- 0.15994 0.16001 0.16002 0.16011 0.16021 Eigenvalues --- 0.16026 0.16121 0.16191 0.16967 0.18637 Eigenvalues --- 0.19119 0.19349 0.20690 0.21998 0.22062 Eigenvalues --- 0.22355 0.22818 0.23015 0.23409 0.23760 Eigenvalues --- 0.23982 0.24477 0.24678 0.24852 0.24981 Eigenvalues --- 0.25087 0.25173 0.25808 0.26404 0.26583 Eigenvalues --- 0.27226 0.28521 0.29405 0.30088 0.31096 Eigenvalues --- 0.32188 0.33623 0.34445 0.34502 0.34532 Eigenvalues --- 0.34671 0.34741 0.34816 0.34997 0.35354 Eigenvalues --- 0.35415 0.35439 0.35466 0.35496 0.35577 Eigenvalues --- 0.35686 0.35982 0.36126 0.36543 0.37110 Eigenvalues --- 0.39627 0.40892 0.41299 0.42137 0.42340 Eigenvalues --- 0.42872 0.44216 0.45320 0.45568 0.46570 Eigenvalues --- 0.46785 0.46879 0.47225 0.47366 0.47549 Eigenvalues --- 0.47935 0.48504 0.49181 0.51298 0.51475 Eigenvalues --- 0.52637 0.53756 0.54057 0.56218 0.59269 Eigenvalues --- 0.65091 0.67583 1.26679 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 231 230 229 228 227 226 225 224 223 222 RFO step: Lambda=-6.29483353D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.21648125D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002475 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28399 0.00000 0.00000 -0.00000 -0.00000 3.28399 R2 3.24078 -0.00000 0.00000 -0.00000 -0.00000 3.24078 R3 2.56039 0.00000 0.00000 0.00000 0.00000 2.56040 R4 2.54003 -0.00000 0.00000 -0.00000 -0.00000 2.54003 R5 2.65202 -0.00000 0.00000 -0.00000 -0.00000 2.65202 R6 1.84701 0.00000 0.00000 0.00000 0.00000 1.84701 R7 2.55187 -0.00000 0.00000 -0.00000 -0.00000 2.55187 R8 2.54375 0.00000 0.00000 0.00000 0.00000 2.54375 R9 2.73198 -0.00000 0.00000 -0.00000 -0.00000 2.73198 R10 2.49770 0.00000 0.00000 0.00000 0.00000 2.49770 R11 2.56659 0.00000 0.00000 0.00000 0.00000 2.56659 R12 2.49785 0.00000 0.00000 -0.00000 -0.00000 2.49785 R13 2.46561 -0.00000 0.00000 0.00000 0.00000 2.46561 R14 2.60519 -0.00000 0.00000 0.00000 0.00000 2.60519 R15 2.19787 -0.00000 0.00000 0.00000 0.00000 2.19787 R16 2.04441 0.00000 0.00000 0.00000 0.00000 2.04441 R17 2.04293 -0.00000 0.00000 -0.00000 -0.00000 2.04293 R18 2.93706 0.00000 0.00000 0.00000 0.00000 2.93706 R19 2.06209 -0.00000 0.00000 -0.00000 -0.00000 2.06209 R20 2.06233 -0.00000 0.00000 -0.00000 -0.00000 2.06233 R21 2.95973 0.00000 0.00000 0.00000 0.00000 2.95973 R22 2.88182 0.00000 0.00000 0.00000 0.00000 2.88182 R23 2.89967 0.00000 0.00000 0.00000 0.00000 2.89967 R24 2.84265 -0.00000 0.00000 0.00000 0.00000 2.84265 R25 2.06638 -0.00000 0.00000 -0.00000 -0.00000 2.06638 R26 2.06435 0.00000 0.00000 0.00000 0.00000 2.06435 R27 2.06555 -0.00000 0.00000 -0.00000 -0.00000 2.06555 R28 2.06492 0.00000 0.00000 0.00000 0.00000 2.06492 R29 2.59246 0.00000 0.00000 0.00000 0.00000 2.59246 R30 2.04197 -0.00000 0.00000 -0.00000 -0.00000 2.04197 R31 2.77702 -0.00000 0.00000 -0.00000 -0.00000 2.77702 R32 2.70086 0.00000 0.00000 -0.00000 -0.00000 2.70086 R33 2.65142 0.00000 0.00000 0.00000 0.00000 2.65142 R34 2.65026 -0.00000 0.00000 -0.00000 -0.00000 2.65026 R35 2.61765 -0.00000 0.00000 -0.00000 -0.00000 2.61765 R36 2.05050 -0.00000 0.00000 -0.00000 -0.00000 2.05050 R37 2.65080 0.00000 0.00000 0.00000 0.00000 2.65080 R38 2.04971 0.00000 0.00000 0.00000 0.00000 2.04971 R39 2.64891 0.00000 0.00000 0.00000 0.00000 2.64891 R40 2.61958 0.00000 0.00000 0.00000 0.00000 2.61958 R41 2.04993 0.00000 0.00000 0.00000 0.00000 2.04993 R42 2.04882 -0.00000 0.00000 -0.00000 -0.00000 2.04882 R43 2.63789 0.00000 0.00000 0.00000 0.00000 2.63789 R44 2.63943 0.00000 0.00000 0.00000 0.00000 2.63943 R45 2.62049 0.00000 0.00000 0.00000 0.00000 2.62049 R46 2.04610 0.00000 0.00000 0.00000 0.00000 2.04610 R47 2.61997 -0.00000 0.00000 -0.00000 -0.00000 2.61997 R48 2.62934 -0.00000 0.00000 -0.00000 -0.00000 2.62934 R49 2.04877 -0.00000 0.00000 -0.00000 -0.00000 2.04877 R50 2.61846 -0.00000 0.00000 -0.00000 -0.00000 2.61846 R51 2.04931 -0.00000 0.00000 -0.00000 -0.00000 2.04931 A1 1.56409 -0.00000 0.00000 -0.00000 -0.00000 1.56409 A2 1.85758 0.00000 0.00000 -0.00000 -0.00000 1.85758 A3 1.91338 0.00000 0.00000 0.00000 0.00000 1.91338 A4 2.11061 -0.00000 0.00000 -0.00000 -0.00000 2.11061 A5 2.25878 -0.00000 0.00000 -0.00000 -0.00000 2.25878 A6 1.78733 -0.00000 0.00000 -0.00000 -0.00000 1.78733 A7 1.78476 -0.00000 0.00000 -0.00000 -0.00000 1.78476 A8 1.96107 -0.00000 0.00000 -0.00000 -0.00000 1.96107 A9 2.01072 0.00000 0.00000 0.00000 0.00000 2.01072 A10 2.12132 -0.00000 0.00000 -0.00000 -0.00000 2.12132 A11 2.15113 -0.00000 0.00000 0.00000 0.00000 2.15113 A12 1.92858 -0.00000 0.00000 -0.00000 -0.00000 1.92858 A13 2.14607 0.00000 0.00000 0.00000 0.00000 2.14607 A14 2.20848 0.00000 0.00000 0.00000 0.00000 2.20848 A15 1.96939 -0.00000 0.00000 -0.00000 -0.00000 1.96939 A16 1.89858 0.00000 0.00000 0.00000 0.00000 1.89858 A17 1.85784 0.00000 0.00000 -0.00000 -0.00000 1.85784 A18 1.92835 0.00000 0.00000 0.00000 0.00000 1.92835 A19 1.91199 0.00000 0.00000 -0.00000 -0.00000 1.91199 A20 1.89515 -0.00000 0.00000 -0.00000 -0.00000 1.89515 A21 1.91794 -0.00000 0.00000 -0.00000 -0.00000 1.91794 A22 1.92584 -0.00000 0.00000 0.00000 0.00000 1.92584 A23 1.87165 -0.00000 0.00000 -0.00000 -0.00000 1.87164 A24 1.90699 0.00000 0.00000 0.00000 0.00000 1.90700 A25 1.91502 0.00000 0.00000 0.00000 0.00000 1.91502 A26 1.92622 0.00000 0.00000 0.00000 0.00000 1.92623 A27 1.94689 -0.00000 0.00000 -0.00000 -0.00000 1.94689 A28 1.92833 0.00000 0.00000 0.00000 0.00000 1.92833 A29 1.88421 0.00000 0.00000 -0.00000 -0.00000 1.88421 A30 1.91082 -0.00000 0.00000 -0.00000 -0.00000 1.91082 A31 1.90224 0.00000 0.00000 0.00000 0.00000 1.90224 A32 1.89015 -0.00000 0.00000 -0.00000 -0.00000 1.89015 A33 1.92431 -0.00000 0.00000 -0.00000 -0.00000 1.92431 A34 1.92629 0.00000 0.00000 0.00000 0.00000 1.92629 A35 1.93096 0.00000 0.00000 0.00000 0.00000 1.93096 A36 1.89643 0.00000 0.00000 -0.00000 -0.00000 1.89643 A37 1.89567 0.00000 0.00000 -0.00000 -0.00000 1.89567 A38 1.88930 -0.00000 0.00000 -0.00000 -0.00000 1.88930 A39 1.98177 0.00000 0.00000 0.00000 0.00000 1.98177 A40 2.14274 0.00000 0.00000 -0.00000 -0.00000 2.14274 A41 2.15838 -0.00000 0.00000 -0.00000 -0.00000 2.15838 A42 1.92822 0.00000 0.00000 0.00000 0.00000 1.92822 A43 2.10590 -0.00000 0.00000 -0.00000 -0.00000 2.10590 A44 2.24879 0.00000 0.00000 0.00000 0.00000 2.24880 A45 1.98955 0.00000 0.00000 -0.00000 -0.00000 1.98955 A46 2.08860 -0.00000 0.00000 -0.00000 -0.00000 2.08860 A47 2.20493 -0.00000 0.00000 0.00000 0.00000 2.20493 A48 2.11548 -0.00000 0.00000 0.00000 0.00000 2.11548 A49 2.09345 -0.00000 0.00000 0.00000 0.00000 2.09345 A50 2.07426 0.00000 0.00000 -0.00000 -0.00000 2.07426 A51 2.10897 0.00000 0.00000 0.00000 0.00000 2.10897 A52 2.09847 0.00000 0.00000 0.00000 0.00000 2.09847 A53 2.07560 -0.00000 0.00000 -0.00000 -0.00000 2.07559 A54 2.09063 -0.00000 0.00000 0.00000 0.00000 2.09063 A55 2.09951 0.00000 0.00000 -0.00000 -0.00000 2.09951 A56 2.09301 0.00000 0.00000 0.00000 0.00000 2.09301 A57 2.09417 0.00000 0.00000 0.00000 0.00000 2.09417 A58 2.09597 0.00000 0.00000 0.00000 0.00000 2.09597 A59 2.09304 -0.00000 0.00000 -0.00000 -0.00000 2.09304 A60 2.09057 -0.00000 0.00000 0.00000 0.00000 2.09057 A61 2.09303 -0.00000 0.00000 0.00000 0.00000 2.09303 A62 2.09958 0.00000 0.00000 -0.00000 -0.00000 2.09958 A63 2.10886 0.00000 0.00000 0.00000 0.00000 2.10886 A64 2.08274 0.00000 0.00000 0.00000 0.00000 2.08274 A65 2.09156 -0.00000 0.00000 -0.00000 -0.00000 2.09156 A66 2.09976 -0.00000 0.00000 -0.00000 -0.00000 2.09976 A67 2.14152 0.00000 0.00000 0.00000 0.00000 2.14152 A68 2.04182 -0.00000 0.00000 -0.00000 -0.00000 2.04182 A69 2.09510 0.00000 0.00000 0.00000 0.00000 2.09510 A70 2.08655 -0.00000 0.00000 -0.00000 -0.00000 2.08655 A71 2.10154 0.00000 0.00000 0.00000 0.00000 2.10154 A72 2.07013 -0.00000 0.00000 -0.00000 -0.00000 2.07013 A73 2.07623 0.00000 0.00000 0.00000 0.00000 2.07623 A74 2.13682 -0.00000 0.00000 -0.00000 -0.00000 2.13682 A75 2.06226 0.00000 0.00000 0.00000 0.00000 2.06226 A76 2.10090 -0.00000 0.00000 -0.00000 -0.00000 2.10090 A77 2.12003 -0.00000 0.00000 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-3.13384 0.00000 0.00000 0.00000 0.00000 -3.13384 D12 -3.11304 0.00000 0.00000 0.00000 0.00000 -3.11304 D13 0.03915 0.00000 0.00000 0.00000 0.00000 0.03915 D14 -1.56341 0.00000 0.00000 -0.00000 -0.00000 -1.56341 D15 2.57340 0.00000 0.00000 -0.00000 -0.00000 2.57340 D16 0.53431 -0.00000 0.00000 -0.00000 -0.00000 0.53431 D17 1.54370 0.00000 0.00000 -0.00000 -0.00000 1.54369 D18 -0.60267 -0.00000 0.00000 -0.00001 -0.00001 -0.60268 D19 -2.64176 -0.00000 0.00000 -0.00000 -0.00000 -2.64177 D20 -0.00034 0.00000 0.00000 0.00000 0.00000 -0.00034 D21 3.13367 0.00000 0.00000 0.00000 0.00000 3.13368 D22 -0.00129 -0.00000 0.00000 -0.00000 -0.00000 -0.00129 D23 -3.13516 -0.00000 0.00000 -0.00000 -0.00000 -3.13516 D24 0.00243 -0.00000 0.00000 -0.00000 -0.00000 0.00243 D25 3.13295 0.00000 0.00000 0.00000 0.00000 3.13295 D26 -0.00822 0.00000 0.00000 -0.00000 -0.00000 -0.00822 D27 -3.12400 0.00000 0.00000 0.00000 0.00000 -3.12400 D28 0.01375 0.00000 0.00000 0.00000 0.00000 0.01375 D29 3.14111 0.00000 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0.00106 D121 3.13882 0.00000 0.00000 0.00000 0.00000 3.13882 D122 -0.00061 0.00000 0.00000 0.00000 0.00000 -0.00061 D123 -0.00349 0.00000 0.00000 0.00000 0.00000 -0.00349 D124 3.14026 0.00000 0.00000 0.00000 0.00000 3.14026 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000160 0.000006 NO RMS Displacement 0.000025 0.000004 NO Predicted change in Energy=-1.377394D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965009 7.977801 6.696179 2 9 0 -2.000554 10.814041 2.790447 3 9 0 2.384587 9.355867 -0.047433 4 8 0 1.084283 8.430105 4.473322 5 7 0 1.112239 11.209728 5.093613 6 7 0 2.117117 10.937271 5.953584 7 7 0 2.694609 12.634661 4.573013 8 7 0 -0.488046 7.380433 6.491701 9 7 0 3.764729 4.202479 11.976114 10 6 0 3.038864 11.816489 5.600992 11 6 0 1.474425 12.219241 4.280174 12 6 0 -0.110564 10.438700 5.111385 13 6 0 -0.054000 9.196426 4.179094 14 6 0 -1.351655 8.342120 4.377334 15 6 0 -1.365914 7.116382 3.454370 16 6 0 -1.473554 7.894173 5.808173 17 6 0 -2.183214 7.277915 8.052646 18 6 0 -0.863217 7.031635 7.771603 19 6 0 2.980871 4.684913 11.265099 20 6 0 0.124509 6.436285 8.682370 21 6 0 -0.109855 6.366540 10.063971 22 6 0 0.820449 5.791082 10.913777 23 6 0 2.016714 5.277027 10.391877 24 6 0 2.266441 5.348620 9.014415 25 6 0 1.326456 5.923462 8.173226 26 6 0 0.067772 9.647529 2.727445 27 6 0 1.184453 9.289979 1.969984 28 6 0 1.297009 9.716443 0.655298 29 6 0 0.330565 10.498858 0.042114 30 6 0 -0.788110 10.862857 0.785098 31 6 0 -0.898399 10.436322 2.098822 32 1 0 3.991826 11.872376 6.110061 33 1 0 0.826385 12.616669 3.511535 34 1 0 0.907643 7.989444 5.327672 35 1 0 -2.211414 8.975235 4.141371 36 1 0 -2.733408 7.070016 8.959111 37 1 0 -1.019858 6.780911 10.485374 38 1 0 0.631547 5.744477 11.980846 39 1 0 3.191788 4.951574 8.610894 40 1 0 1.515282 5.972401 7.106727 41 1 0 1.959301 8.679494 2.416376 42 1 0 0.452553 10.813417 -0.988216 43 1 0 -1.576565 11.472915 0.358253 44 1 0 -0.940306 11.089426 4.830625 45 1 0 -0.256490 10.114574 6.143209 46 1 0 -0.483933 6.497378 3.634076 47 1 0 -2.259260 6.513446 3.636412 48 1 0 -1.368455 7.423873 2.405821 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.922313 0.000000 3 F 8.717427 5.423034 0.000000 4 O 4.641383 4.246344 4.794273 0.000000 5 N 5.444035 3.892380 5.611241 2.848130 0.000000 6 N 5.927724 5.193826 6.211648 3.089304 1.350393 7 N 7.630560 5.341980 5.674074 4.503485 2.192111 8 N 2.556170 5.270353 7.410441 2.765481 4.379391 9 N 9.349874 12.701485 13.154006 9.019396 10.173793 10 C 7.209816 5.856602 6.195760 4.069351 2.082660 11 C 6.598141 4.033528 5.268347 3.814061 1.346097 12 C 4.088453 3.016570 5.831956 2.422651 1.445700 13 C 4.036674 2.886882 4.882177 1.403391 2.499969 14 C 2.848277 3.008267 5.879264 2.439416 3.847988 15 C 3.715976 3.810018 5.598587 2.961013 5.058047 16 C 1.737810 4.232024 7.163095 2.934550 4.264954 17 C 1.714948 6.342578 9.528587 4.981530 5.922419 18 C 2.543481 6.357047 8.779955 4.077638 5.341397 19 C 8.189727 11.584495 12.253438 7.984469 9.173453 20 C 3.983259 7.641688 9.478468 4.755267 6.053143 21 C 4.700010 8.732649 10.835073 6.077797 7.046591 22 C 6.074501 9.958748 11.631954 6.965164 7.957460 23 C 6.765348 10.226373 11.213896 6.770570 8.005412 24 C 6.297212 9.317502 9.909040 5.613784 7.145450 25 C 4.981832 7.997566 8.971080 4.475622 6.121643 26 C 5.266554 2.375434 3.626658 2.358708 3.021610 27 C 6.424699 3.624940 2.348326 2.648795 3.667112 28 C 7.594729 4.078909 1.344125 4.034504 4.686435 29 C 7.841755 3.617567 2.352329 4.948074 5.160814 30 C 6.928443 2.343892 3.609727 4.798660 4.721753 31 C 5.608109 1.354903 4.068389 3.687030 3.689119 32 H 7.994298 6.931704 6.843301 4.793949 3.124786 33 H 6.784963 3.429434 5.072187 4.303355 2.136391 34 H 4.107357 4.782621 5.739358 0.977393 3.235255 35 H 2.844261 2.291433 6.230103 3.356929 4.116600 36 H 2.449199 7.253083 10.608337 6.045404 6.846042 37 H 4.424269 8.742986 11.364887 6.579667 7.295981 38 H 6.771312 10.820900 12.680488 7.986268 8.805340 39 H 7.122523 9.757384 9.747615 5.801832 7.473974 40 H 4.925768 7.377863 7.961504 3.627795 5.625359 41 H 6.561853 4.514052 2.590116 2.249195 3.779841 42 H 8.875268 4.505111 2.596590 5.992300 6.130326 43 H 7.369729 2.555279 4.509679 5.768241 5.451842 44 H 4.154747 2.315661 6.152690 3.361341 2.072819 45 H 3.493944 3.843439 6.773107 2.724634 2.043143 46 H 4.209972 4.652464 5.472921 2.626608 5.185003 47 H 3.464764 4.390638 6.573841 3.943764 5.962005 48 H 4.611181 3.469974 4.882251 3.361991 5.264101 6 7 8 9 10 6 N 0.000000 7 N 2.262876 0.000000 8 N 4.441570 6.435649 0.000000 9 N 9.183841 11.271769 7.633104 0.000000 10 C 1.321727 1.358182 5.736815 9.957018 0.000000 11 C 2.203814 1.321808 5.670644 11.346429 2.086681 12 C 2.433194 3.602927 3.376502 10.051510 3.472307 13 C 3.300470 4.419444 2.972268 10.015774 4.295617 14 C 4.609962 5.902241 2.478147 10.052635 5.731076 15 C 5.742540 6.941946 3.172657 10.365059 6.789776 16 C 4.708982 6.432063 1.304747 8.894476 5.982424 17 C 6.024101 8.037147 2.306654 7.760794 7.340256 18 C 5.238471 7.367700 1.378609 6.862938 6.544663 19 C 8.249258 10.395406 6.487260 1.163064 9.107406 20 C 5.628111 7.868424 2.462858 5.393500 6.850908 21 C 6.538063 8.792325 3.732576 4.832375 7.715864 22 C 7.264168 9.515900 4.877802 3.510128 8.333821 23 C 7.193531 9.404972 5.090139 2.592299 8.170797 24 C 6.373697 8.543757 4.252005 3.511434 7.354007 25 C 5.539877 7.737801 2.871012 4.834140 6.654058 26 C 4.033759 4.385128 4.429253 11.351385 4.667873 27 C 4.410499 4.499247 5.185512 11.517947 4.796489 28 C 5.498620 5.081118 6.535056 12.831770 5.648374 29 C 6.191078 5.538899 7.210539 13.923298 6.322354 30 C 5.929513 5.442143 6.691983 13.795935 6.224787 31 C 4.919703 4.885081 5.366958 12.576425 5.447210 32 H 2.100819 2.150900 6.355506 9.658648 1.081856 33 H 3.232641 2.148794 6.166627 12.291524 3.146614 34 H 3.247195 5.033965 1.916718 8.167363 4.388972 35 H 5.086244 6.135696 3.322264 10.948821 6.145619 36 H 6.893218 8.925609 3.350540 7.716920 8.192990 37 H 6.903120 9.111513 4.073288 5.635857 8.104780 38 H 8.093202 10.325060 5.836142 3.492078 9.130555 39 H 6.636625 8.693762 4.891985 3.494869 7.497330 40 H 5.132434 7.224696 2.524705 5.648324 6.224299 41 H 4.199321 4.564549 4.928016 10.709427 4.598692 42 H 7.139656 6.266658 8.283675 14.924774 7.149323 43 H 6.725915 6.112019 7.453353 14.709295 6.993321 44 H 3.260678 3.958121 4.089052 10.982960 4.117752 45 H 2.519285 4.186328 2.765971 9.227451 3.748316 46 H 5.644309 6.975024 2.990957 9.638843 6.676211 47 H 6.640194 7.930151 3.470092 10.544175 7.749319 48 H 6.089318 6.953957 4.179882 11.327730 6.994901 11 12 13 14 15 11 C 0.000000 12 C 2.524565 0.000000 13 C 3.388762 1.554224 0.000000 14 C 4.798774 2.544560 1.566221 0.000000 15 C 5.898190 3.919107 2.563772 1.534438 0.000000 16 C 5.452667 2.969491 2.522875 1.504267 2.481318 17 C 7.212944 4.789307 4.818573 3.915603 4.673138 18 C 6.675770 4.387635 4.271683 3.671105 4.347228 19 C 10.383865 8.973920 8.931722 8.921169 9.263589 20 C 7.392170 5.369034 5.284859 4.934025 5.478675 21 C 8.379520 6.411755 6.530172 6.146774 6.769548 22 C 9.260324 7.492322 7.597170 7.345129 7.885389 23 C 9.265059 7.684516 7.632052 7.544232 7.934381 24 C 8.381274 6.840520 6.600787 6.599559 6.872633 25 C 7.403687 5.641567 5.345189 5.237460 5.562331 26 C 3.317128 2.518119 1.524994 2.537912 2.998430 27 C 3.741876 3.586785 2.534301 3.622929 3.665009 28 C 4.408536 4.728596 3.809564 4.770507 4.656853 29 C 4.714794 5.088784 4.354173 5.125965 5.095358 30 C 4.378858 4.399516 3.851639 4.424462 4.636264 31 C 3.683394 3.113876 2.564739 3.127737 3.616363 32 H 3.131471 4.458967 5.220924 6.634595 7.640520 33 H 1.081069 2.860235 3.594270 4.874960 5.921368 34 H 4.394277 2.661275 1.923745 2.476278 3.072550 35 H 4.912051 2.737923 2.169051 1.093480 2.154571 36 H 8.130980 5.747377 5.877875 4.951785 5.672245 37 H 8.619825 6.563992 6.821786 6.313130 7.047504 38 H 10.096205 8.353201 8.558812 8.276125 8.864129 39 H 8.632697 7.297990 6.942245 7.075430 7.214485 40 H 6.856681 5.154862 4.629041 4.613512 4.790585 41 H 4.029721 3.826515 2.725394 3.862850 3.818089 42 H 5.547657 6.136990 5.438046 6.176698 6.058998 43 H 5.024640 5.080455 4.701004 5.099557 5.348803 44 H 2.722206 1.091211 2.189402 2.814671 4.226145 45 H 3.300998 1.091336 2.177555 2.731171 4.177300 46 H 6.082131 4.225620 2.786888 2.169895 1.092406 47 H 6.849155 4.711693 3.515118 2.171810 1.093040 48 H 5.881387 4.241644 2.830942 2.174930 1.092708 16 17 18 19 20 16 C 0.000000 17 C 2.433321 0.000000 18 C 2.229695 1.371871 0.000000 19 C 7.740755 6.611451 5.699880 0.000000 20 C 3.597256 2.535839 1.469537 4.230437 0.000000 21 C 4.722833 3.029001 2.502969 3.717952 1.403073 22 C 5.979350 4.406669 3.774514 2.452440 2.424829 23 C 6.327856 5.207201 4.270654 1.429236 2.801202 24 C 5.545033 4.944351 3.764555 2.452855 2.425106 25 C 4.161398 3.763890 2.486768 3.718974 1.402459 26 C 3.865337 6.248182 5.757879 10.295885 6.765828 27 C 4.872881 7.237980 6.553766 10.527721 7.370425 28 C 6.127709 8.531069 7.906742 11.862528 8.750318 29 C 6.579261 8.992341 8.555218 12.914390 9.549920 30 C 5.874880 8.222858 7.968385 12.735880 9.099139 31 C 4.533499 6.861072 6.616161 11.495568 7.771084 32 H 6.766655 7.938125 7.054427 8.902588 7.150105 33 H 5.732908 7.627691 7.224648 11.299218 8.088715 34 H 2.431061 4.181525 3.166409 7.104311 3.778835 35 H 2.119283 4.263773 4.332874 9.803784 5.702935 36 H 3.492116 1.080562 2.215686 6.607517 2.940390 37 H 4.829223 2.742001 2.729826 4.583341 2.163138 38 H 6.866916 5.070016 4.648529 2.674751 3.408171 39 H 6.187047 5.883379 4.634019 2.675892 3.408471 40 H 3.783199 4.034601 2.687247 4.593216 2.152228 41 H 4.889327 7.133891 6.273795 9.762181 6.903704 42 H 7.643480 10.059037 9.631592 13.931787 10.620128 43 H 6.520709 8.784631 8.671309 13.631086 9.876853 44 H 3.383725 5.143332 5.012082 9.889180 6.133636 45 H 2.554149 3.924901 3.538969 8.136061 4.485790 46 H 2.767144 4.797974 4.189083 8.574521 5.085194 47 H 2.690778 4.482557 4.395141 9.433948 5.581218 48 H 3.436310 5.707168 5.403770 10.242331 6.526816 21 22 23 24 25 21 C 0.000000 22 C 1.385203 0.000000 23 C 2.411816 1.402741 0.000000 24 C 2.790073 2.427806 1.401745 0.000000 25 C 2.415414 2.790016 2.411793 1.386223 0.000000 26 C 8.038722 9.080459 9.035661 7.927216 6.716360 27 C 8.702548 9.610734 9.366147 8.144263 7.059307 28 C 10.085844 10.994178 10.725081 9.481166 8.420618 29 C 10.849315 11.857327 11.714445 10.524959 9.383018 30 C 10.333169 11.441176 11.461184 10.366232 9.135286 31 C 8.979339 10.111188 10.192692 9.150211 7.887603 32 H 7.922842 8.373497 8.107629 7.346538 6.837428 33 H 9.103575 10.068856 10.130466 9.229301 8.171931 34 H 5.108977 6.003746 5.850933 4.734169 3.541308 35 H 6.804339 8.074435 8.403727 7.546527 6.171361 36 H 2.932341 4.252798 5.275537 5.288171 4.291235 37 H 1.085076 2.133078 3.389864 3.874911 3.403885 38 H 2.147335 1.084662 2.159171 3.410175 3.874649 39 H 3.874843 3.410468 2.158384 1.084778 2.148391 40 H 3.397309 3.874183 3.395171 2.143039 1.084191 41 H 8.253294 9.046863 8.671141 7.397512 6.413854 42 H 11.926519 12.923492 12.751656 11.541526 10.421487 43 H 11.064686 12.224893 12.327786 11.278512 10.014878 44 H 7.098114 8.256964 8.570617 7.793856 6.557315 45 H 5.426015 6.527687 6.827921 6.109282 4.918547 46 H 6.442096 7.429288 7.308240 6.150793 4.920444 47 H 6.779014 7.935141 8.090055 7.124725 5.812755 48 H 7.832578 8.935470 8.935626 7.822574 6.540393 26 27 28 29 30 26 C 0.000000 27 C 1.395911 0.000000 28 C 2.410305 1.386701 0.000000 29 C 2.829280 2.430472 1.386428 0.000000 30 C 2.445868 2.787276 2.383030 1.391386 0.000000 31 C 1.396728 2.380961 2.724299 2.396730 1.385629 32 H 5.638283 5.629419 6.454806 7.218820 7.226490 33 H 3.163239 3.683946 4.097668 4.094856 3.621590 34 H 3.196218 3.611382 4.996520 5.879396 5.636228 35 H 2.765113 4.043006 5.001113 5.058359 4.105300 36 H 7.302317 8.314190 9.602143 10.032832 9.218694 37 H 8.341816 9.146927 10.517395 11.167294 10.526697 38 H 10.058682 10.634549 12.020291 12.854107 12.391853 39 H 8.150242 8.182471 9.464971 10.601083 10.584231 40 H 5.897454 6.123880 7.462334 8.473555 8.317763 41 H 2.147496 1.082750 2.148323 3.405875 3.869937 42 H 3.913246 3.406977 2.148860 1.084163 2.164793 43 H 3.413056 3.871190 3.380956 2.164689 1.084449 44 H 2.742016 3.991976 4.931938 4.989361 4.054724 45 H 3.462762 4.491334 5.717432 6.141309 5.436166 46 H 3.324125 3.653947 4.733630 5.438514 5.221743 47 H 4.007964 4.727078 5.638553 5.959000 5.404780 48 H 2.666615 3.192122 3.927456 4.234302 3.845797 31 32 33 34 35 31 C 0.000000 32 H 6.485877 0.000000 33 H 3.118422 4.162490 0.000000 34 H 4.435592 5.020107 4.971536 0.000000 35 H 2.833865 7.123858 4.783822 3.479599 0.000000 36 H 7.858934 8.741197 8.550647 5.223978 5.207010 37 H 9.149374 8.377551 9.278961 5.637171 6.817714 38 H 11.045748 9.127362 10.908447 7.027149 8.943019 39 H 9.445591 7.402143 9.505382 5.022501 8.084620 40 H 7.129626 6.475826 7.585927 2.757304 5.630152 41 H 3.369531 5.288569 4.240780 3.171403 4.523045 42 H 3.390734 8.002086 4.862019 6.933424 6.065336 43 H 2.136356 8.015600 4.126201 6.557514 4.577491 44 H 2.809101 5.155182 2.682101 3.643057 2.561365 45 H 4.107632 4.597734 3.789301 2.556655 3.021121 46 H 4.247831 7.419806 6.259207 2.651605 3.062893 47 H 4.427762 8.597275 6.840038 3.881778 2.513499 48 H 3.064318 7.889435 5.745002 3.746692 2.475770 36 37 38 39 40 36 H 0.000000 37 H 2.312858 0.000000 38 H 4.712840 2.457188 0.000000 39 H 6.302143 4.959648 4.305822 0.000000 40 H 4.763135 4.300683 4.958827 2.472909 0.000000 41 H 8.210927 8.808446 10.092390 7.334062 5.433682 42 H 11.095617 12.250403 13.925616 11.576162 9.491730 43 H 9.731319 11.175124 13.144407 11.548644 9.238890 44 H 6.034507 7.109558 9.064484 8.308903 6.115105 45 H 4.830503 5.527245 7.346044 6.681068 4.607076 46 H 5.808963 6.878073 8.454568 6.377237 4.041258 47 H 5.372682 6.965338 8.864404 7.543132 5.155869 48 H 6.703277 8.112588 9.924791 8.087708 5.702739 41 42 43 44 45 41 H 0.000000 42 H 4.291290 0.000000 43 H 4.953930 2.522942 0.000000 44 H 4.477063 5.989587 4.533652 0.000000 45 H 4.567107 7.200580 6.087151 1.772235 0.000000 46 H 3.494827 6.393026 6.056470 4.767275 4.408127 47 H 4.896581 6.872471 5.984040 4.909722 4.823198 48 H 3.556776 5.130747 4.542091 4.415797 4.737553 46 47 48 46 H 0.000000 47 H 1.775401 0.000000 48 H 1.774650 1.771091 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2295882 0.0722158 0.0655256 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2351820786 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-53453.chk" B after Tr= -0.000014 -0.000008 0.000012 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40649283. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1276. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2469 613. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1276. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2420 1729. Error on total polarization charges = 0.00935 SCF Done: E(RAPF) = -1794.20712089 A.U. after 4 cycles NFock= 4 Conv=0.34D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000085 0.000000289 -0.000000085 2 9 0.000000393 0.000000729 0.000000532 3 9 0.000000046 0.000000689 0.000000019 4 8 -0.000000008 -0.000000055 0.000000083 5 7 0.000000249 0.000000069 0.000000403 6 7 0.000000512 -0.000000374 0.000000309 7 7 0.000000563 -0.000000185 0.000000746 8 7 -0.000000301 0.000000033 -0.000000224 9 7 -0.000000492 -0.000001637 -0.000000905 10 6 0.000000481 -0.000000367 0.000000579 11 6 0.000000570 -0.000000010 0.000000638 12 6 0.000000118 -0.000000054 0.000000366 13 6 0.000000036 0.000000425 -0.000000068 14 6 -0.000000019 0.000000563 0.000000019 15 6 -0.000000180 0.000000575 -0.000000230 16 6 0.000000144 0.000000121 -0.000000132 17 6 -0.000000156 -0.000000128 -0.000000095 18 6 -0.000000147 -0.000000294 -0.000000219 19 6 -0.000000315 -0.000001444 -0.000000687 20 6 -0.000000195 -0.000000578 -0.000000246 21 6 -0.000000175 -0.000000737 -0.000000398 22 6 -0.000000155 -0.000001077 -0.000000532 23 6 -0.000000444 -0.000001070 -0.000000676 24 6 -0.000000371 -0.000000921 -0.000000602 25 6 -0.000000258 -0.000000679 -0.000000465 26 6 0.000000033 0.000000564 0.000000096 27 6 -0.000000093 0.000000579 0.000000160 28 6 0.000000077 0.000000599 0.000000455 29 6 0.000000172 0.000001012 0.000000183 30 6 0.000000145 0.000001036 0.000000427 31 6 0.000000225 0.000000630 0.000000734 32 1 0.000000464 -0.000000610 0.000000495 33 1 0.000000513 0.000000277 0.000000694 34 1 -0.000000072 -0.000000034 -0.000000103 35 1 0.000000001 0.000000607 0.000000104 36 1 -0.000000070 -0.000000203 -0.000000145 37 1 -0.000000122 -0.000000670 -0.000000280 38 1 -0.000000204 -0.000001202 -0.000000505 39 1 -0.000000441 -0.000000988 -0.000000701 40 1 -0.000000346 -0.000000461 -0.000000514 41 1 -0.000000093 0.000000372 -0.000000099 42 1 0.000000157 0.000001153 0.000000350 43 1 0.000000241 0.000001211 0.000000563 44 1 0.000000331 0.000000345 0.000000390 45 1 0.000000238 -0.000000053 0.000000315 46 1 -0.000000380 0.000000454 -0.000000356 47 1 -0.000000357 0.000000701 -0.000000275 48 1 -0.000000232 0.000000796 -0.000000119 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001637 RMS 0.000000501 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000506 RMS 0.000000073 Search for a local minimum. Step number 232 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 232 DE= 5.73D-11 DEPred=-1.38D-11 R=-4.16D+00 Trust test=-4.16D+00 RLast= 7.27D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 ITU= 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 ITU= 0 -1 -1 0 0 -1 -1 -1 0 0 -1 0 -1 -1 -1 0 -1 0 0 0 ITU= -1 -1 0 -1 -1 0 0 -1 0 0 -1 -1 -1 -1 0 0 -1 0 -1 -1 ITU= 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 Eigenvalues --- 0.00222 0.00286 0.00302 0.00402 0.00504 Eigenvalues --- 0.00813 0.00948 0.01268 0.01473 0.01637 Eigenvalues --- 0.01795 0.01929 0.02049 0.02068 0.02079 Eigenvalues --- 0.02129 0.02143 0.02154 0.02175 0.02186 Eigenvalues --- 0.02195 0.02202 0.02213 0.02229 0.02234 Eigenvalues --- 0.02255 0.02268 0.02290 0.02305 0.02413 Eigenvalues --- 0.02476 0.02502 0.03123 0.04586 0.04694 Eigenvalues --- 0.04884 0.05088 0.05497 0.05563 0.05582 Eigenvalues --- 0.05801 0.06104 0.06284 0.06627 0.07318 Eigenvalues --- 0.07400 0.08459 0.08638 0.09900 0.12600 Eigenvalues --- 0.15078 0.15507 0.15784 0.15944 0.15959 Eigenvalues --- 0.15994 0.16001 0.16002 0.16011 0.16021 Eigenvalues --- 0.16026 0.16121 0.16191 0.16967 0.18637 Eigenvalues --- 0.19119 0.19349 0.20690 0.21998 0.22062 Eigenvalues --- 0.22355 0.22818 0.23015 0.23409 0.23760 Eigenvalues --- 0.23982 0.24477 0.24678 0.24852 0.24981 Eigenvalues --- 0.25087 0.25173 0.25808 0.26404 0.26583 Eigenvalues --- 0.27226 0.28521 0.29405 0.30088 0.31096 Eigenvalues --- 0.32188 0.33623 0.34445 0.34502 0.34532 Eigenvalues --- 0.34671 0.34741 0.34816 0.34997 0.35354 Eigenvalues --- 0.35415 0.35439 0.35466 0.35496 0.35577 Eigenvalues --- 0.35686 0.35982 0.36126 0.36543 0.37110 Eigenvalues --- 0.39627 0.40892 0.41299 0.42137 0.42340 Eigenvalues --- 0.42872 0.44216 0.45320 0.45568 0.46570 Eigenvalues --- 0.46785 0.46879 0.47225 0.47366 0.47549 Eigenvalues --- 0.47935 0.48504 0.49181 0.51298 0.51475 Eigenvalues --- 0.52637 0.53756 0.54057 0.56218 0.59269 Eigenvalues --- 0.65091 0.67583 1.26679 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 232 231 230 229 228 227 226 225 224 223 RFO step: Lambda=-6.73477642D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.21648120D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002495 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28399 0.00000 0.00000 0.00000 0.00000 3.28399 R2 3.24078 0.00000 0.00000 0.00000 0.00000 3.24078 R3 2.56040 -0.00000 0.00000 -0.00000 -0.00000 2.56039 R4 2.54003 0.00000 0.00000 0.00000 0.00000 2.54003 R5 2.65202 0.00000 0.00000 0.00000 0.00000 2.65202 R6 1.84701 -0.00000 0.00000 -0.00000 -0.00000 1.84701 R7 2.55187 0.00000 0.00000 0.00000 0.00000 2.55187 R8 2.54375 -0.00000 0.00000 -0.00000 -0.00000 2.54375 R9 2.73198 0.00000 0.00000 0.00000 0.00000 2.73198 R10 2.49770 -0.00000 0.00000 -0.00000 -0.00000 2.49770 R11 2.56659 -0.00000 0.00000 -0.00000 -0.00000 2.56659 R12 2.49785 0.00000 0.00000 0.00000 0.00000 2.49785 R13 2.46561 -0.00000 0.00000 -0.00000 -0.00000 2.46561 R14 2.60519 0.00000 0.00000 -0.00000 -0.00000 2.60519 R15 2.19787 -0.00000 0.00000 -0.00000 -0.00000 2.19787 R16 2.04441 -0.00000 0.00000 -0.00000 -0.00000 2.04441 R17 2.04293 0.00000 0.00000 0.00000 0.00000 2.04293 R18 2.93706 -0.00000 0.00000 -0.00000 -0.00000 2.93706 R19 2.06209 0.00000 0.00000 0.00000 0.00000 2.06209 R20 2.06233 0.00000 0.00000 0.00000 0.00000 2.06233 R21 2.95973 -0.00000 0.00000 -0.00000 -0.00000 2.95973 R22 2.88182 -0.00000 0.00000 -0.00000 -0.00000 2.88182 R23 2.89967 -0.00000 0.00000 -0.00000 -0.00000 2.89967 R24 2.84265 0.00000 0.00000 -0.00000 -0.00000 2.84265 R25 2.06638 0.00000 0.00000 0.00000 0.00000 2.06638 R26 2.06435 -0.00000 0.00000 -0.00000 -0.00000 2.06435 R27 2.06555 0.00000 0.00000 0.00000 0.00000 2.06555 R28 2.06492 -0.00000 0.00000 -0.00000 -0.00000 2.06492 R29 2.59246 0.00000 0.00000 -0.00000 -0.00000 2.59246 R30 2.04197 0.00000 0.00000 0.00000 0.00000 2.04197 R31 2.77702 0.00000 0.00000 0.00000 0.00000 2.77702 R32 2.70086 0.00000 0.00000 0.00000 0.00000 2.70086 R33 2.65142 -0.00000 0.00000 -0.00000 -0.00000 2.65142 R34 2.65026 0.00000 0.00000 0.00000 0.00000 2.65026 R35 2.61765 0.00000 0.00000 0.00000 0.00000 2.61765 R36 2.05050 0.00000 0.00000 0.00000 0.00000 2.05050 R37 2.65080 -0.00000 0.00000 -0.00000 -0.00000 2.65080 R38 2.04971 -0.00000 0.00000 0.00000 0.00000 2.04971 R39 2.64891 -0.00000 0.00000 0.00000 0.00000 2.64891 R40 2.61958 -0.00000 0.00000 -0.00000 -0.00000 2.61958 R41 2.04993 -0.00000 0.00000 -0.00000 -0.00000 2.04993 R42 2.04882 0.00000 0.00000 0.00000 0.00000 2.04882 R43 2.63789 -0.00000 0.00000 -0.00000 -0.00000 2.63789 R44 2.63943 -0.00000 0.00000 -0.00000 -0.00000 2.63943 R45 2.62049 -0.00000 0.00000 -0.00000 -0.00000 2.62049 R46 2.04610 -0.00000 0.00000 -0.00000 -0.00000 2.04610 R47 2.61997 0.00000 0.00000 0.00000 0.00000 2.61997 R48 2.62934 0.00000 0.00000 0.00000 0.00000 2.62934 R49 2.04877 0.00000 0.00000 0.00000 0.00000 2.04877 R50 2.61846 0.00000 0.00000 0.00000 0.00000 2.61846 R51 2.04931 0.00000 0.00000 0.00000 0.00000 2.04931 A1 1.56409 0.00000 0.00000 -0.00000 -0.00000 1.56409 A2 1.85758 -0.00000 0.00000 0.00000 0.00000 1.85758 A3 1.91338 -0.00000 0.00000 -0.00000 -0.00000 1.91338 A4 2.11061 0.00000 0.00000 0.00000 0.00000 2.11061 A5 2.25878 0.00000 0.00000 0.00000 0.00000 2.25878 A6 1.78733 0.00000 0.00000 0.00000 0.00000 1.78734 A7 1.78476 0.00000 0.00000 -0.00000 -0.00000 1.78476 A8 1.96107 0.00000 0.00000 0.00000 0.00000 1.96107 A9 2.01072 -0.00000 0.00000 -0.00000 -0.00000 2.01072 A10 2.12132 0.00000 0.00000 0.00000 0.00000 2.12132 A11 2.15113 -0.00000 0.00000 -0.00000 -0.00000 2.15113 A12 1.92858 0.00000 0.00000 0.00000 0.00000 1.92858 A13 2.14607 -0.00000 0.00000 -0.00000 -0.00000 2.14607 A14 2.20848 -0.00000 0.00000 -0.00000 -0.00000 2.20848 A15 1.96939 0.00000 0.00000 0.00000 0.00000 1.96939 A16 1.89858 -0.00000 0.00000 -0.00000 -0.00000 1.89858 A17 1.85784 -0.00000 0.00000 0.00000 0.00000 1.85784 A18 1.92835 -0.00000 0.00000 -0.00000 -0.00000 1.92835 A19 1.91199 -0.00000 0.00000 0.00000 0.00000 1.91199 A20 1.89515 0.00000 0.00000 0.00000 0.00000 1.89515 A21 1.91794 0.00000 0.00000 0.00000 0.00000 1.91794 A22 1.92584 0.00000 0.00000 -0.00000 -0.00000 1.92584 A23 1.87164 0.00000 0.00000 0.00000 0.00000 1.87165 A24 1.90700 -0.00000 0.00000 -0.00000 -0.00000 1.90699 A25 1.91502 -0.00000 0.00000 -0.00000 -0.00000 1.91502 A26 1.92623 -0.00000 0.00000 -0.00000 -0.00000 1.92622 A27 1.94689 0.00000 0.00000 0.00000 0.00000 1.94689 A28 1.92833 -0.00000 0.00000 -0.00000 -0.00000 1.92833 A29 1.88421 -0.00000 0.00000 0.00000 0.00000 1.88421 A30 1.91082 -0.00000 0.00000 0.00000 0.00000 1.91082 A31 1.90224 -0.00000 0.00000 -0.00000 -0.00000 1.90224 A32 1.89015 0.00000 0.00000 0.00000 0.00000 1.89015 A33 1.92431 0.00000 0.00000 0.00000 0.00000 1.92431 A34 1.92629 -0.00000 0.00000 -0.00000 -0.00000 1.92629 A35 1.93096 -0.00000 0.00000 -0.00000 -0.00000 1.93095 A36 1.89643 0.00000 0.00000 0.00000 0.00000 1.89643 A37 1.89567 -0.00000 0.00000 0.00000 0.00000 1.89567 A38 1.88930 0.00000 0.00000 0.00000 0.00000 1.88930 A39 1.98177 -0.00000 0.00000 -0.00000 -0.00000 1.98177 A40 2.14274 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3.13882 -0.00000 0.00000 -0.00000 -0.00000 3.13882 D122 -0.00061 -0.00000 0.00000 -0.00000 -0.00000 -0.00061 D123 -0.00349 -0.00000 0.00000 -0.00000 -0.00000 -0.00349 D124 3.14026 -0.00000 0.00000 -0.00000 -0.00000 3.14026 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 0.000025 0.000004 NO Predicted change in Energy=-1.433550D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965002 7.977808 6.696177 2 9 0 -2.000555 10.814030 2.790448 3 9 0 2.384591 9.355880 -0.047436 4 8 0 1.084290 8.430110 4.473324 5 7 0 1.112231 11.209734 5.093615 6 7 0 2.117106 10.937281 5.953590 7 7 0 2.694594 12.634678 4.573027 8 7 0 -0.488042 7.380428 6.491698 9 7 0 3.764718 4.202457 11.976113 10 6 0 3.038849 11.816505 5.601007 11 6 0 1.474416 12.219250 4.280180 12 6 0 -0.110570 10.438701 5.111381 13 6 0 -0.053996 9.196426 4.179092 14 6 0 -1.351648 8.342115 4.377330 15 6 0 -1.365899 7.116375 3.454368 16 6 0 -1.473548 7.894170 5.808170 17 6 0 -2.183207 7.277923 8.052647 18 6 0 -0.863212 7.031637 7.771602 19 6 0 2.980864 4.684897 11.265098 20 6 0 0.124512 6.436284 8.682369 21 6 0 -0.109834 6.366580 10.063976 22 6 0 0.820467 5.791117 10.913782 23 6 0 2.016710 5.277017 10.391876 24 6 0 2.266419 5.348570 9.014409 25 6 0 1.326438 5.923418 8.173220 26 6 0 0.067775 9.647529 2.727444 27 6 0 1.184458 9.289985 1.969982 28 6 0 1.297011 9.716451 0.655297 29 6 0 0.330562 10.498859 0.042112 30 6 0 -0.788114 10.862853 0.785097 31 6 0 -0.898400 10.436317 2.098821 32 1 0 3.991808 11.872398 6.110082 33 1 0 0.826378 12.616676 3.511539 34 1 0 0.907649 7.989448 5.327673 35 1 0 -2.211409 8.975225 4.141364 36 1 0 -2.733400 7.070026 8.959113 37 1 0 -1.019819 6.780987 10.485381 38 1 0 0.631580 5.744543 11.980855 39 1 0 3.191750 4.951489 8.610884 40 1 0 1.515249 5.972327 7.106717 41 1 0 1.959310 8.679505 2.416373 42 1 0 0.452548 10.813419 -0.988218 43 1 0 -1.576574 11.472907 0.358253 44 1 0 -0.940312 11.089424 4.830614 45 1 0 -0.256501 10.114576 6.143205 46 1 0 -0.483918 6.497374 3.634078 47 1 0 -2.259245 6.513438 3.636407 48 1 0 -1.368437 7.423865 2.405819 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.922299 0.000000 3 F 8.717427 5.423033 0.000000 4 O 4.641380 4.246341 4.794278 0.000000 5 N 5.444022 3.892377 5.611245 2.848131 0.000000 6 N 5.927709 5.193822 6.211657 3.089304 1.350393 7 N 7.630546 5.341983 5.674090 4.503489 2.192111 8 N 2.556170 5.270348 7.410445 2.765482 4.379393 9 N 9.349873 12.701484 13.154020 9.019401 10.173809 10 C 7.209800 5.856602 6.195775 4.069354 2.082660 11 C 6.598128 4.033530 5.268355 3.814064 1.346097 12 C 4.088442 3.016562 5.831956 2.422652 1.445700 13 C 4.036670 2.886878 4.882178 1.403391 2.499969 14 C 2.848277 3.008262 5.879264 2.439416 3.847987 15 C 3.715982 3.810017 5.598588 2.961013 5.058048 16 C 1.737811 4.232017 7.163096 2.934549 4.264951 17 C 1.714949 6.342566 9.528589 4.981528 5.922408 18 C 2.543481 6.357039 8.779959 4.077638 5.341393 19 C 8.189726 11.584494 12.253451 7.984474 9.173466 20 C 3.983259 7.641682 9.478475 4.755268 6.053145 21 C 4.700011 8.732631 10.835068 6.077785 7.046564 22 C 6.074502 9.958733 11.631952 6.965155 7.957441 23 C 6.765346 10.226370 11.213906 6.770574 8.005422 24 C 6.297210 9.317511 9.909063 5.613802 7.145489 25 C 4.981830 7.997575 8.971102 4.475642 6.121682 26 C 5.266550 2.375433 3.626658 2.358709 3.021612 27 C 6.424698 3.624939 2.348326 2.648799 3.667115 28 C 7.594726 4.078909 1.344125 4.034508 4.686439 29 C 7.841749 3.617567 2.352329 4.948077 5.160817 30 C 6.928434 2.343893 3.609727 4.798661 4.721755 31 C 5.608100 1.354903 4.068389 3.687030 3.689119 32 H 7.994282 6.931704 6.843320 4.793953 3.124786 33 H 6.784953 3.429439 5.072190 4.303357 2.136391 34 H 4.107355 4.782617 5.739363 0.977393 3.235255 35 H 2.844260 2.291426 6.230100 3.356930 4.116600 36 H 2.449201 7.253071 10.608340 6.045402 6.846030 37 H 4.424271 8.742955 11.364871 6.579643 7.295928 38 H 6.771314 10.820878 12.680480 7.986253 8.805305 39 H 7.122521 9.757402 9.747650 5.801862 7.474036 40 H 4.925763 7.377882 7.961538 3.627835 5.625427 41 H 6.561855 4.514052 2.590116 2.249201 3.779845 42 H 8.875261 4.505112 2.596590 5.992303 6.130330 43 H 7.369717 2.555280 4.509679 5.768242 5.451843 44 H 4.154738 2.315649 6.152683 3.361341 2.072819 45 H 3.493928 3.843428 6.773109 2.724637 2.043144 46 H 4.209977 4.652464 5.472928 2.626610 5.185005 47 H 3.464775 4.390633 6.573841 3.943765 5.962004 48 H 4.611187 3.469976 4.882249 3.361989 5.264101 6 7 8 9 10 6 N 0.000000 7 N 2.262875 0.000000 8 N 4.441571 6.435651 0.000000 9 N 9.183858 11.271787 7.633104 0.000000 10 C 1.321727 1.358182 5.736817 9.957037 0.000000 11 C 2.203814 1.321808 5.670647 11.346446 2.086681 12 C 2.433195 3.602928 3.376506 10.051524 3.472307 13 C 3.300470 4.419447 2.972270 10.015780 4.295620 14 C 4.609961 5.902243 2.478146 10.052635 5.731077 15 C 5.742539 6.941950 3.172654 10.365052 6.789778 16 C 4.708977 6.432061 1.304747 8.894475 5.982421 17 C 6.024087 8.037134 2.306655 7.760792 7.340241 18 C 5.238465 7.367696 1.378609 6.862937 6.544657 19 C 8.249273 10.395421 6.487260 1.163064 9.107422 20 C 5.628111 7.868424 2.462858 5.393499 6.850908 21 C 6.538030 8.792291 3.732572 4.832375 7.715827 22 C 7.264143 9.515873 4.877800 3.510128 8.333793 23 C 7.193542 9.404983 5.090139 2.592299 8.170808 24 C 6.373742 8.543803 4.252008 3.511433 7.354057 25 C 5.539922 7.737846 2.871016 4.834140 6.654105 26 C 4.033762 4.385136 4.429254 11.351391 4.667880 27 C 4.410504 4.499259 5.185516 11.517957 4.796500 28 C 5.498627 5.081132 6.535059 12.831780 5.648387 29 C 6.191084 5.538913 7.210540 13.923307 6.322367 30 C 5.929517 5.442154 6.691982 13.795941 6.224796 31 C 4.919704 4.885089 5.366956 12.576429 5.447215 32 H 2.100819 2.150900 6.355507 9.658669 1.081856 33 H 3.232641 2.148794 6.166631 12.291540 3.146614 34 H 3.247195 5.033967 1.916719 8.167367 4.388974 35 H 5.086243 6.135698 3.322265 10.948822 6.145619 36 H 6.893202 8.925593 3.350540 7.716916 8.192972 37 H 6.903057 9.111448 4.073281 5.635858 8.104711 38 H 8.093159 10.325013 5.836139 3.492077 9.130505 39 H 6.636699 8.693840 4.891990 3.494868 7.497412 40 H 5.132514 7.224774 2.524712 5.648324 6.224383 41 H 4.199328 4.564559 4.928022 10.709439 4.598703 42 H 7.139664 6.266674 8.283675 14.924784 7.149337 43 H 6.725917 6.112030 7.453350 14.709300 6.993329 44 H 3.260679 3.958119 4.089058 10.982976 4.117751 45 H 2.519287 4.186327 2.765976 9.227468 3.748316 46 H 5.644310 6.975032 2.990952 9.638832 6.676215 47 H 6.640193 7.930155 3.470089 10.544167 7.749321 48 H 6.089316 6.953962 4.179879 11.327722 6.994904 11 12 13 14 15 11 C 0.000000 12 C 2.524565 0.000000 13 C 3.388765 1.554223 0.000000 14 C 4.798776 2.544559 1.566221 0.000000 15 C 5.898193 3.919106 2.563772 1.534438 0.000000 16 C 5.452665 2.969488 2.522874 1.504267 2.481318 17 C 7.212934 4.789299 4.818570 3.915603 4.673142 18 C 6.675767 4.387634 4.271683 3.671104 4.347228 19 C 10.383879 8.973932 8.931728 8.921169 9.263582 20 C 7.392172 5.369037 5.284861 4.934025 5.478672 21 C 8.379492 6.411736 6.530161 6.146770 6.769550 22 C 9.260303 7.492311 7.597162 7.345126 7.885390 23 C 9.265069 7.684525 7.632056 7.544232 7.934375 24 C 8.381315 6.840551 6.600804 6.599562 6.872622 25 C 7.403726 5.641598 5.345208 5.237464 5.562320 26 C 3.317133 2.518117 1.524993 2.537911 2.998430 27 C 3.741882 3.586785 2.534302 3.622929 3.665010 28 C 4.408544 4.728596 3.809564 4.770506 4.656853 29 C 4.714803 5.088782 4.354173 5.125963 5.095357 30 C 4.378865 4.399512 3.851637 4.424458 4.636263 31 C 3.683399 3.113872 2.564736 3.127734 3.616362 32 H 3.131471 4.458968 5.220927 6.634595 7.640523 33 H 1.081070 2.860235 3.594273 4.874963 5.921373 34 H 4.394279 2.661276 1.923746 2.476278 3.072548 35 H 4.912053 2.737922 2.169051 1.093480 2.154570 36 H 8.130967 5.747369 5.877872 4.951786 5.672250 37 H 8.619769 6.563953 6.821762 6.313122 7.047510 38 H 10.096167 8.353178 8.558798 8.276120 8.864132 39 H 8.632762 7.298036 6.942272 7.075436 7.214469 40 H 6.856750 5.154915 4.629075 4.613518 4.790566 41 H 4.029726 3.826518 2.725397 3.862852 3.818092 42 H 5.547666 6.136988 5.438046 6.176696 6.058998 43 H 5.024647 5.080450 4.701002 5.099552 5.348801 44 H 2.722204 1.091212 2.189401 2.814671 4.226144 45 H 3.300998 1.091336 2.177555 2.731169 4.177298 46 H 6.082136 4.225621 2.786890 2.169896 1.092406 47 H 6.849157 4.711692 3.515118 2.171809 1.093040 48 H 5.881390 4.241642 2.830940 2.174930 1.092708 16 17 18 19 20 16 C 0.000000 17 C 2.433321 0.000000 18 C 2.229695 1.371871 0.000000 19 C 7.740755 6.611449 5.699879 0.000000 20 C 3.597256 2.535838 1.469538 4.230436 0.000000 21 C 4.722831 3.029005 2.502969 3.717952 1.403073 22 C 5.979349 4.406671 3.774514 2.452439 2.424829 23 C 6.327855 5.207200 4.270653 1.429236 2.801201 24 C 5.545034 4.944347 3.764555 2.452855 2.425106 25 C 4.161400 3.763885 2.486768 3.718974 1.402459 26 C 3.865336 6.248179 5.757878 10.295890 6.765830 27 C 4.872882 7.237981 6.553769 10.527730 7.370430 28 C 6.127708 8.531068 7.906744 11.862537 8.750322 29 C 6.579259 8.992337 8.555218 12.914398 9.549922 30 C 5.874875 8.222852 7.968382 12.735885 9.099138 31 C 4.533495 6.861065 6.616157 11.495571 7.771082 32 H 6.766651 7.938109 7.054420 8.902605 7.150103 33 H 5.732908 7.627683 7.224647 11.299231 8.088718 34 H 2.431060 4.181524 3.166408 7.104315 3.778837 35 H 2.119283 4.263773 4.332874 9.803785 5.702936 36 H 3.492117 1.080562 2.215685 6.607513 2.940388 37 H 4.829218 2.742009 2.729825 4.583342 2.163138 38 H 6.866913 5.070020 4.648529 2.674750 3.408171 39 H 6.187050 5.883374 4.634019 2.675892 3.408471 40 H 3.783201 4.034593 2.687245 4.593216 2.152228 41 H 4.889330 7.133895 6.273801 9.762193 6.903711 42 H 7.643478 10.059034 9.631591 13.931796 10.620131 43 H 6.520703 8.784622 8.671304 13.631089 9.876850 44 H 3.383726 5.143328 5.012085 9.889195 6.133643 45 H 2.554145 3.924891 3.538968 8.136076 4.485795 46 H 2.767143 4.797977 4.189082 8.574512 5.085190 47 H 2.690779 4.482565 4.395142 9.433940 5.581217 48 H 3.436310 5.707172 5.403770 10.242324 6.526814 21 22 23 24 25 21 C 0.000000 22 C 1.385203 0.000000 23 C 2.411816 1.402741 0.000000 24 C 2.790074 2.427806 1.401745 0.000000 25 C 2.415414 2.790016 2.411793 1.386223 0.000000 26 C 8.038711 9.080451 9.035666 7.927233 6.716377 27 C 8.702541 9.610729 9.366155 8.144283 7.059327 28 C 10.085836 10.994174 10.725089 9.481186 8.420638 29 C 10.849306 11.857320 11.714451 10.524977 9.383035 30 C 10.333157 11.441167 11.461187 10.366247 9.135301 31 C 8.979325 10.111178 10.192694 9.150224 7.887616 32 H 7.922801 8.373465 8.107640 7.346592 6.837478 33 H 9.103550 10.068838 10.130476 9.229338 8.171967 34 H 5.108966 6.003738 5.850936 4.734186 3.541328 35 H 6.804335 8.074433 8.403728 7.546532 6.171366 36 H 2.932347 4.252801 5.275532 5.288163 4.291227 37 H 1.085076 2.133079 3.389864 3.874911 3.403885 38 H 2.147336 1.084662 2.159171 3.410175 3.874649 39 H 3.874844 3.410468 2.158383 1.084778 2.148391 40 H 3.397309 3.874184 3.395171 2.143039 1.084191 41 H 8.253290 9.046861 8.671152 7.397535 6.413878 42 H 11.926510 12.923486 12.751663 11.541545 10.421504 43 H 11.064671 12.224882 12.327787 11.278525 10.014890 44 H 7.098100 8.256957 8.570630 7.793887 6.557346 45 H 5.425996 6.527677 6.827934 6.109317 4.918584 46 H 6.442098 7.429287 7.308231 6.150777 4.920429 47 H 6.779024 7.935147 8.090049 7.124707 5.812738 48 H 7.832579 8.935469 8.935619 7.822563 6.540383 26 27 28 29 30 26 C 0.000000 27 C 1.395910 0.000000 28 C 2.410304 1.386701 0.000000 29 C 2.829280 2.430473 1.386428 0.000000 30 C 2.445868 2.787276 2.383030 1.391386 0.000000 31 C 1.396727 2.380961 2.724299 2.396730 1.385629 32 H 5.638290 5.629431 6.454822 7.218835 7.226500 33 H 3.163244 3.683950 4.097673 4.094863 3.621597 34 H 3.196219 3.611386 4.996523 5.879399 5.636228 35 H 2.765112 4.043004 5.001109 5.058354 4.105294 36 H 7.302315 8.314191 9.602142 10.032829 9.218688 37 H 8.341793 9.146907 10.517376 11.167272 10.526672 38 H 10.058668 10.634538 12.020279 12.854093 12.391837 39 H 8.150269 8.182503 9.465003 10.601112 10.584257 40 H 5.897485 6.123914 7.462367 8.473584 8.317789 41 H 2.147496 1.082750 2.148322 3.405875 3.869937 42 H 3.913246 3.406977 2.148860 1.084163 2.164793 43 H 3.413056 3.871190 3.380956 2.164690 1.084449 44 H 2.742011 3.991972 4.931931 4.989352 4.054714 45 H 3.462761 4.491336 5.717433 6.141307 5.436162 46 H 3.324129 3.653953 4.733635 5.438519 5.221747 47 H 4.007962 4.727078 5.638552 5.958997 5.404776 48 H 2.666614 3.192119 3.927453 4.234300 3.845796 31 32 33 34 35 31 C 0.000000 32 H 6.485883 0.000000 33 H 3.118428 4.162490 0.000000 34 H 4.435591 5.020109 4.971538 0.000000 35 H 2.833860 7.123858 4.783826 3.479599 0.000000 36 H 7.858927 8.741177 8.550638 5.223976 5.207011 37 H 9.149347 8.377476 9.278910 5.637150 6.817706 38 H 11.045731 9.127306 10.908413 7.027136 8.943015 39 H 9.445615 7.402235 9.505441 5.022528 8.084627 40 H 7.129652 6.475914 7.585989 2.757345 5.630160 41 H 3.369530 5.288582 4.240783 3.171409 4.523045 42 H 3.390734 8.002103 4.862026 6.933427 6.065330 43 H 2.136356 8.015610 4.126208 6.557514 4.577484 44 H 2.809091 5.155181 2.682098 3.643059 2.561364 45 H 4.107626 4.597734 3.789301 2.556659 3.021118 46 H 4.247833 7.419811 6.259213 2.651605 3.062893 47 H 4.427759 8.597277 6.840042 3.881779 2.513497 48 H 3.064318 7.889438 5.745007 3.746690 2.475770 36 37 38 39 40 36 H 0.000000 37 H 2.312876 0.000000 38 H 4.712847 2.457190 0.000000 39 H 6.302132 4.959649 4.305822 0.000000 40 H 4.763122 4.300682 4.958828 2.472910 0.000000 41 H 8.210931 8.808431 10.092382 7.334097 5.433722 42 H 11.095614 12.250381 13.925603 11.576192 9.491759 43 H 9.731310 11.175097 13.144389 11.548668 9.238913 44 H 6.034503 7.109524 9.064466 8.308949 6.115154 45 H 4.830492 5.527202 7.346022 6.681119 4.607134 46 H 5.808967 6.878079 8.454571 6.377217 4.041233 47 H 5.372691 6.965357 8.864416 7.543106 5.155837 48 H 6.703282 8.112592 9.924792 8.087694 5.702723 41 42 43 44 45 41 H 0.000000 42 H 4.291289 0.000000 43 H 4.953930 2.522943 0.000000 44 H 4.477061 5.989578 4.533641 0.000000 45 H 4.567113 7.200578 6.087144 1.772236 0.000000 46 H 3.494834 6.393031 6.056473 4.767275 4.408127 47 H 4.896584 6.872468 5.984034 4.909721 4.823195 48 H 3.556774 5.130745 4.542090 4.415794 4.737550 46 47 48 46 H 0.000000 47 H 1.775401 0.000000 48 H 1.774650 1.771091 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2295883 0.0722156 0.0655256 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2349294440 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-53453.chk" B after Tr= 0.000014 0.000008 -0.000012 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40649283. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 763. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 2045 972. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 1624. Iteration 1 A^-1*A deviation from orthogonality is 3.11D-15 for 3118 1481. Error on total polarization charges = 0.00935 SCF Done: E(RAPF) = -1794.20712089 A.U. after 4 cycles NFock= 4 Conv=0.35D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000005 0.000000194 0.000000066 2 9 0.000000095 0.000000897 0.000000414 3 9 -0.000000096 0.000000704 0.000000162 4 8 -0.000000075 0.000000194 -0.000000157 5 7 0.000000490 -0.000000173 0.000000482 6 7 0.000000213 -0.000000320 0.000000479 7 7 0.000000531 -0.000000200 0.000000626 8 7 0.000000014 -0.000000140 -0.000000220 9 7 -0.000000407 -0.000001659 -0.000000835 10 6 0.000000470 -0.000000410 0.000000435 11 6 0.000000451 0.000000147 0.000000643 12 6 0.000000382 0.000000292 0.000000368 13 6 0.000000062 0.000000135 0.000000282 14 6 -0.000000088 0.000000337 0.000000017 15 6 -0.000000319 0.000000625 -0.000000183 16 6 -0.000000255 0.000000260 -0.000000020 17 6 -0.000000115 -0.000000079 -0.000000210 18 6 -0.000000184 -0.000000192 -0.000000216 19 6 -0.000000457 -0.000001395 -0.000000813 20 6 -0.000000209 -0.000000534 -0.000000454 21 6 -0.000000204 -0.000000778 -0.000000343 22 6 -0.000000328 -0.000001019 -0.000000474 23 6 -0.000000233 -0.000001168 -0.000000581 24 6 -0.000000336 -0.000000904 -0.000000633 25 6 -0.000000325 -0.000000584 -0.000000527 26 6 0.000000157 0.000000499 0.000000312 27 6 0.000000076 0.000000451 0.000000103 28 6 0.000000039 0.000000819 -0.000000040 29 6 0.000000111 0.000000940 0.000000493 30 6 0.000000243 0.000000972 0.000000471 31 6 0.000000215 0.000000870 0.000000057 32 1 0.000000512 -0.000000663 0.000000511 33 1 0.000000545 0.000000270 0.000000741 34 1 -0.000000075 -0.000000081 -0.000000119 35 1 0.000000057 0.000000571 0.000000197 36 1 -0.000000143 -0.000000180 -0.000000217 37 1 -0.000000104 -0.000000734 -0.000000272 38 1 -0.000000236 -0.000001211 -0.000000503 39 1 -0.000000410 -0.000000962 -0.000000727 40 1 -0.000000297 -0.000000467 -0.000000472 41 1 -0.000000020 0.000000262 0.000000057 42 1 0.000000156 0.000001123 0.000000455 43 1 0.000000319 0.000001163 0.000000588 44 1 0.000000363 0.000000247 0.000000585 45 1 0.000000251 -0.000000018 0.000000287 46 1 -0.000000295 0.000000430 -0.000000331 47 1 -0.000000308 0.000000690 -0.000000308 48 1 -0.000000238 0.000000778 -0.000000177 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001659 RMS 0.000000500 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000493 RMS 0.000000066 Search for a local minimum. Step number 233 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 233 DE= -2.27D-12 DEPred=-1.43D-11 R= 1.59D-01 Trust test= 1.59D-01 RLast= 7.46D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 ITU= 0 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 ITU= -1 0 -1 -1 0 0 -1 -1 -1 0 0 -1 0 -1 -1 -1 0 -1 0 0 ITU= 0 -1 -1 0 -1 -1 0 0 -1 0 0 -1 -1 -1 -1 0 0 -1 0 -1 ITU= -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 -1 Eigenvalues --- 0.00222 0.00286 0.00302 0.00402 0.00504 Eigenvalues --- 0.00813 0.00948 0.01268 0.01473 0.01637 Eigenvalues --- 0.01795 0.01929 0.02049 0.02068 0.02079 Eigenvalues --- 0.02129 0.02143 0.02154 0.02175 0.02186 Eigenvalues --- 0.02195 0.02202 0.02213 0.02229 0.02234 Eigenvalues --- 0.02255 0.02268 0.02290 0.02305 0.02413 Eigenvalues --- 0.02476 0.02502 0.03123 0.04586 0.04694 Eigenvalues --- 0.04884 0.05088 0.05497 0.05563 0.05582 Eigenvalues --- 0.05801 0.06104 0.06284 0.06627 0.07318 Eigenvalues --- 0.07400 0.08459 0.08638 0.09900 0.12600 Eigenvalues --- 0.15078 0.15507 0.15784 0.15944 0.15959 Eigenvalues --- 0.15994 0.16001 0.16002 0.16011 0.16021 Eigenvalues --- 0.16026 0.16121 0.16191 0.16967 0.18637 Eigenvalues --- 0.19119 0.19349 0.20690 0.21998 0.22062 Eigenvalues --- 0.22355 0.22818 0.23015 0.23409 0.23760 Eigenvalues --- 0.23982 0.24477 0.24678 0.24852 0.24981 Eigenvalues --- 0.25087 0.25173 0.25808 0.26404 0.26583 Eigenvalues --- 0.27226 0.28521 0.29405 0.30088 0.31096 Eigenvalues --- 0.32188 0.33623 0.34445 0.34502 0.34532 Eigenvalues --- 0.34671 0.34741 0.34816 0.34997 0.35354 Eigenvalues --- 0.35415 0.35439 0.35466 0.35496 0.35577 Eigenvalues --- 0.35686 0.35982 0.36126 0.36543 0.37110 Eigenvalues --- 0.39627 0.40892 0.41299 0.42137 0.42340 Eigenvalues --- 0.42872 0.44216 0.45320 0.45568 0.46570 Eigenvalues --- 0.46785 0.46879 0.47225 0.47366 0.47549 Eigenvalues --- 0.47935 0.48504 0.49181 0.51298 0.51475 Eigenvalues --- 0.52637 0.53756 0.54057 0.56218 0.59269 Eigenvalues --- 0.65091 0.67583 1.26679 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 233 232 231 230 229 228 227 226 225 224 RFO step: Lambda=-4.91992363D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.21648125D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001668 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28399 -0.00000 0.00000 -0.00000 -0.00000 3.28399 R2 3.24078 -0.00000 0.00000 -0.00000 -0.00000 3.24078 R3 2.56039 0.00000 0.00000 0.00000 0.00000 2.56040 R4 2.54003 -0.00000 0.00000 -0.00000 -0.00000 2.54003 R5 2.65202 -0.00000 0.00000 -0.00000 -0.00000 2.65202 R6 1.84701 0.00000 0.00000 0.00000 0.00000 1.84701 R7 2.55187 -0.00000 0.00000 -0.00000 -0.00000 2.55187 R8 2.54375 0.00000 0.00000 0.00000 0.00000 2.54375 R9 2.73198 -0.00000 0.00000 -0.00000 -0.00000 2.73198 R10 2.49770 0.00000 0.00000 0.00000 0.00000 2.49770 R11 2.56659 0.00000 0.00000 -0.00000 -0.00000 2.56659 R12 2.49785 -0.00000 0.00000 -0.00000 -0.00000 2.49785 R13 2.46561 0.00000 0.00000 0.00000 0.00000 2.46561 R14 2.60519 -0.00000 0.00000 0.00000 0.00000 2.60519 R15 2.19787 0.00000 0.00000 0.00000 0.00000 2.19787 R16 2.04441 0.00000 0.00000 0.00000 0.00000 2.04441 R17 2.04293 -0.00000 0.00000 -0.00000 -0.00000 2.04293 R18 2.93706 0.00000 0.00000 0.00000 0.00000 2.93706 R19 2.06209 -0.00000 0.00000 -0.00000 -0.00000 2.06209 R20 2.06233 -0.00000 0.00000 -0.00000 -0.00000 2.06233 R21 2.95973 0.00000 0.00000 0.00000 0.00000 2.95973 R22 2.88182 0.00000 0.00000 0.00000 0.00000 2.88182 R23 2.89967 0.00000 0.00000 0.00000 0.00000 2.89967 R24 2.84265 -0.00000 0.00000 0.00000 0.00000 2.84265 R25 2.06638 -0.00000 0.00000 -0.00000 -0.00000 2.06638 R26 2.06435 0.00000 0.00000 0.00000 0.00000 2.06435 R27 2.06555 -0.00000 0.00000 -0.00000 -0.00000 2.06555 R28 2.06492 0.00000 0.00000 0.00000 0.00000 2.06492 R29 2.59246 0.00000 0.00000 0.00000 0.00000 2.59246 R30 2.04197 -0.00000 0.00000 -0.00000 -0.00000 2.04197 R31 2.77702 -0.00000 0.00000 -0.00000 -0.00000 2.77702 R32 2.70086 -0.00000 0.00000 -0.00000 -0.00000 2.70086 R33 2.65142 0.00000 0.00000 0.00000 0.00000 2.65142 R34 2.65026 0.00000 0.00000 -0.00000 -0.00000 2.65026 R35 2.61765 -0.00000 0.00000 -0.00000 -0.00000 2.61765 R36 2.05050 -0.00000 0.00000 -0.00000 -0.00000 2.05050 R37 2.65080 0.00000 0.00000 0.00000 0.00000 2.65080 R38 2.04971 0.00000 0.00000 0.00000 0.00000 2.04971 R39 2.64891 0.00000 0.00000 -0.00000 -0.00000 2.64891 R40 2.61958 0.00000 0.00000 0.00000 0.00000 2.61958 R41 2.04993 0.00000 0.00000 0.00000 0.00000 2.04993 R42 2.04882 -0.00000 0.00000 -0.00000 -0.00000 2.04882 R43 2.63789 0.00000 0.00000 0.00000 0.00000 2.63789 R44 2.63943 0.00000 0.00000 0.00000 0.00000 2.63943 R45 2.62049 0.00000 0.00000 0.00000 0.00000 2.62049 R46 2.04610 0.00000 0.00000 0.00000 0.00000 2.04610 R47 2.61997 -0.00000 0.00000 -0.00000 -0.00000 2.61997 R48 2.62934 -0.00000 0.00000 -0.00000 -0.00000 2.62934 R49 2.04877 -0.00000 0.00000 -0.00000 -0.00000 2.04877 R50 2.61846 -0.00000 0.00000 -0.00000 -0.00000 2.61846 R51 2.04931 -0.00000 0.00000 -0.00000 -0.00000 2.04931 A1 1.56409 -0.00000 0.00000 0.00000 0.00000 1.56409 A2 1.85758 0.00000 0.00000 -0.00000 -0.00000 1.85758 A3 1.91338 0.00000 0.00000 0.00000 0.00000 1.91338 A4 2.11061 -0.00000 0.00000 -0.00000 -0.00000 2.11061 A5 2.25878 -0.00000 0.00000 -0.00000 -0.00000 2.25878 A6 1.78734 -0.00000 0.00000 -0.00000 -0.00000 1.78733 A7 1.78476 -0.00000 0.00000 0.00000 0.00000 1.78476 A8 1.96107 -0.00000 0.00000 -0.00000 -0.00000 1.96107 A9 2.01072 0.00000 0.00000 0.00000 0.00000 2.01072 A10 2.12132 -0.00000 0.00000 -0.00000 -0.00000 2.12132 A11 2.15113 0.00000 0.00000 0.00000 0.00000 2.15113 A12 1.92858 -0.00000 0.00000 -0.00000 -0.00000 1.92858 A13 2.14607 0.00000 0.00000 0.00000 0.00000 2.14607 A14 2.20848 0.00000 0.00000 0.00000 0.00000 2.20848 A15 1.96939 -0.00000 0.00000 -0.00000 -0.00000 1.96939 A16 1.89858 0.00000 0.00000 0.00000 0.00000 1.89858 A17 1.85784 0.00000 0.00000 -0.00000 -0.00000 1.85784 A18 1.92835 0.00000 0.00000 0.00000 0.00000 1.92835 A19 1.91199 0.00000 0.00000 -0.00000 -0.00000 1.91199 A20 1.89515 -0.00000 0.00000 -0.00000 -0.00000 1.89515 A21 1.91794 -0.00000 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2.09597 A59 2.09304 -0.00000 0.00000 -0.00000 -0.00000 2.09304 A60 2.09057 0.00000 0.00000 0.00000 0.00000 2.09057 A61 2.09303 0.00000 0.00000 0.00000 0.00000 2.09303 A62 2.09958 -0.00000 0.00000 -0.00000 -0.00000 2.09958 A63 2.10886 0.00000 0.00000 0.00000 0.00000 2.10886 A64 2.08274 0.00000 0.00000 0.00000 0.00000 2.08274 A65 2.09156 -0.00000 0.00000 -0.00000 -0.00000 2.09156 A66 2.09976 -0.00000 0.00000 -0.00000 -0.00000 2.09976 A67 2.14152 0.00000 0.00000 0.00000 0.00000 2.14152 A68 2.04182 -0.00000 0.00000 -0.00000 -0.00000 2.04182 A69 2.09510 0.00000 0.00000 0.00000 0.00000 2.09510 A70 2.08655 -0.00000 0.00000 -0.00000 -0.00000 2.08655 A71 2.10154 0.00000 0.00000 0.00000 0.00000 2.10154 A72 2.07013 -0.00000 0.00000 -0.00000 -0.00000 2.07013 A73 2.07623 0.00000 0.00000 0.00000 0.00000 2.07623 A74 2.13682 -0.00000 0.00000 -0.00000 -0.00000 2.13682 A75 2.06226 0.00000 0.00000 0.00000 0.00000 2.06226 A76 2.10090 -0.00000 0.00000 -0.00000 -0.00000 2.10090 A77 2.12003 -0.00000 0.00000 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3.13882 0.00000 0.00000 0.00000 0.00000 3.13882 D122 -0.00061 0.00000 0.00000 0.00000 0.00000 -0.00061 D123 -0.00349 0.00000 0.00000 0.00000 0.00000 -0.00349 D124 3.14026 0.00000 0.00000 0.00000 0.00000 3.14026 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 0.000017 0.000004 NO Predicted change in Energy=-7.692087D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965007 7.977803 6.696179 2 9 0 -2.000555 10.814038 2.790445 3 9 0 2.384591 9.355871 -0.047431 4 8 0 1.084284 8.430107 4.473323 5 7 0 1.112236 11.209730 5.093614 6 7 0 2.117113 10.937274 5.953585 7 7 0 2.694603 12.634667 4.573017 8 7 0 -0.488046 7.380431 6.491700 9 7 0 3.764727 4.202473 11.976112 10 6 0 3.038859 11.816494 5.600996 11 6 0 1.474421 12.219244 4.280176 12 6 0 -0.110567 10.438700 5.111384 13 6 0 -0.054000 9.196426 4.179094 14 6 0 -1.351654 8.342118 4.377333 15 6 0 -1.365911 7.116380 3.454369 16 6 0 -1.473553 7.894172 5.808173 17 6 0 -2.183212 7.277917 8.052647 18 6 0 -0.863216 7.031636 7.771603 19 6 0 2.980870 4.684908 11.265097 20 6 0 0.124510 6.436284 8.682369 21 6 0 -0.109847 6.366554 10.063972 22 6 0 0.820456 5.791094 10.913778 23 6 0 2.016713 5.277024 10.391876 24 6 0 2.266433 5.348603 9.014412 25 6 0 1.326450 5.923447 8.173223 26 6 0 0.067773 9.647530 2.727446 27 6 0 1.184455 9.289981 1.969985 28 6 0 1.297012 9.716446 0.655300 29 6 0 0.330567 10.498858 0.042114 30 6 0 -0.788109 10.862856 0.785097 31 6 0 -0.898399 10.436320 2.098821 32 1 0 3.991820 11.872383 6.110066 33 1 0 0.826381 12.616672 3.511537 34 1 0 0.907644 7.989445 5.327673 35 1 0 -2.211414 8.975232 4.141370 36 1 0 -2.733406 7.070019 8.959112 37 1 0 -1.019844 6.780937 10.485376 38 1 0 0.631560 5.744500 11.980849 39 1 0 3.191775 4.951545 8.610889 40 1 0 1.515270 5.972376 7.106723 41 1 0 1.959304 8.679498 2.416378 42 1 0 0.452555 10.813417 -0.988216 43 1 0 -1.576566 11.472912 0.358251 44 1 0 -0.940309 11.089425 4.830623 45 1 0 -0.256494 10.114575 6.143209 46 1 0 -0.483929 6.497377 3.634077 47 1 0 -2.259256 6.513444 3.636411 48 1 0 -1.368450 7.423871 2.405821 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.922312 0.000000 3 F 8.717428 5.423033 0.000000 4 O 4.641382 4.246344 4.794273 0.000000 5 N 5.444032 3.892380 5.611240 2.848130 0.000000 6 N 5.927720 5.193826 6.211648 3.089304 1.350393 7 N 7.630556 5.341981 5.674076 4.503487 2.192111 8 N 2.556170 5.270353 7.410440 2.765481 4.379392 9 N 9.349873 12.701485 13.154005 9.019396 10.173796 10 C 7.209812 5.856603 6.195761 4.069352 2.082660 11 C 6.598137 4.033529 5.268348 3.814062 1.346097 12 C 4.088450 3.016570 5.831955 2.422651 1.445700 13 C 4.036673 2.886882 4.882177 1.403391 2.499969 14 C 2.848277 3.008267 5.879265 2.439416 3.847988 15 C 3.715978 3.810018 5.598588 2.961013 5.058047 16 C 1.737810 4.232024 7.163095 2.934549 4.264953 17 C 1.714949 6.342576 9.528587 4.981529 5.922415 18 C 2.543481 6.357046 8.779955 4.077638 5.341396 19 C 8.189727 11.584496 12.253437 7.984469 9.173456 20 C 3.983259 7.641688 9.478468 4.755267 6.053143 21 C 4.700010 8.732645 10.835068 6.077792 7.046581 22 C 6.074502 9.958745 11.631949 6.965160 7.957453 23 C 6.765347 10.226373 11.213895 6.770570 8.005414 24 C 6.297211 9.317506 9.909044 5.613789 7.145462 25 C 4.981831 7.997570 8.971084 4.475628 6.121655 26 C 5.266554 2.375434 3.626658 2.358708 3.021610 27 C 6.424699 3.624940 2.348326 2.648795 3.667111 28 C 7.594729 4.078909 1.344125 4.034504 4.686435 29 C 7.841754 3.617567 2.352329 4.948074 5.160814 30 C 6.928442 2.343892 3.609727 4.798660 4.721753 31 C 5.608108 1.354903 4.068389 3.687029 3.689119 32 H 7.994294 6.931705 6.843302 4.793950 3.124786 33 H 6.784959 3.429435 5.072188 4.303356 2.136391 34 H 4.107356 4.782621 5.739358 0.977393 3.235255 35 H 2.844261 2.291433 6.230104 3.356930 4.116600 36 H 2.449199 7.253082 10.608337 6.045403 6.846038 37 H 4.424270 8.742978 11.364879 6.579658 7.295963 38 H 6.771312 10.820894 12.680482 7.986262 8.805327 39 H 7.122522 9.757391 9.747622 5.801841 7.473993 40 H 4.925766 7.377870 7.961512 3.627807 5.625382 41 H 6.561853 4.514052 2.590116 2.249195 3.779840 42 H 8.875267 4.505111 2.596590 5.992300 6.130326 43 H 7.369728 2.555279 4.509679 5.768241 5.451842 44 H 4.154744 2.315661 6.152688 3.361341 2.072819 45 H 3.493940 3.843439 6.773106 2.724635 2.043143 46 H 4.209974 4.652464 5.472923 2.626608 5.185003 47 H 3.464768 4.390637 6.573842 3.943764 5.962005 48 H 4.611183 3.469974 4.882252 3.361991 5.264101 6 7 8 9 10 6 N 0.000000 7 N 2.262876 0.000000 8 N 4.441571 6.435650 0.000000 9 N 9.183845 11.271774 7.633104 0.000000 10 C 1.321727 1.358182 5.736816 9.957023 0.000000 11 C 2.203814 1.321808 5.670645 11.346433 2.086681 12 C 2.433194 3.602927 3.376503 10.051513 3.472307 13 C 3.300470 4.419445 2.972268 10.015774 4.295618 14 C 4.609962 5.902242 2.478146 10.052635 5.731077 15 C 5.742540 6.941947 3.172656 10.365056 6.789777 16 C 4.708981 6.432062 1.304747 8.894476 5.982424 17 C 6.024097 8.037143 2.306654 7.760794 7.340252 18 C 5.238470 7.367699 1.378609 6.862938 6.544661 19 C 8.249261 10.395410 6.487260 1.163064 9.107411 20 C 5.628111 7.868424 2.462858 5.393499 6.850908 21 C 6.538052 8.792314 3.732575 4.832375 7.715851 22 C 7.264159 9.515890 4.877801 3.510128 8.333811 23 C 7.193534 9.404975 5.090139 2.592299 8.170801 24 C 6.373711 8.543772 4.252006 3.511433 7.354024 25 C 5.539892 7.737816 2.871013 4.834140 6.654074 26 C 4.033759 4.385129 4.429253 11.351385 4.667874 27 C 4.410498 4.499249 5.185512 11.517947 4.796490 28 C 5.498619 5.081120 6.535056 12.831769 5.648375 29 C 6.191078 5.538901 7.210539 13.923298 6.322355 30 C 5.929513 5.442144 6.691983 13.795935 6.224788 31 C 4.919703 4.885083 5.366957 12.576425 5.447211 32 H 2.100819 2.150900 6.355507 9.658654 1.081856 33 H 3.232641 2.148794 6.166628 12.291528 3.146614 34 H 3.247196 5.033966 1.916718 8.167363 4.388973 35 H 5.086244 6.135697 3.322264 10.948821 6.145619 36 H 6.893213 8.925605 3.350541 7.716919 8.192985 37 H 6.903099 9.111491 4.073286 5.635858 8.104757 38 H 8.093187 10.325043 5.836141 3.492077 9.130538 39 H 6.636649 8.693788 4.891987 3.494869 7.497357 40 H 5.132461 7.224722 2.524707 5.648324 6.224328 41 H 4.199320 4.564550 4.928016 10.709426 4.598692 42 H 7.139656 6.266660 8.283674 14.924773 7.149324 43 H 6.725915 6.112021 7.453353 14.709296 6.993322 44 H 3.260679 3.958120 4.089053 10.982964 4.117751 45 H 2.519286 4.186327 2.765972 9.227455 3.748316 46 H 5.644309 6.975027 2.990955 9.638839 6.676212 47 H 6.640194 7.930153 3.470090 10.544172 7.749320 48 H 6.089317 6.953958 4.179881 11.327726 6.994902 11 12 13 14 15 11 C 0.000000 12 C 2.524565 0.000000 13 C 3.388763 1.554224 0.000000 14 C 4.798775 2.544560 1.566221 0.000000 15 C 5.898191 3.919107 2.563772 1.534438 0.000000 16 C 5.452666 2.969490 2.522874 1.504267 2.481318 17 C 7.212941 4.789304 4.818572 3.915603 4.673139 18 C 6.675769 4.387634 4.271682 3.671104 4.347228 19 C 10.383868 8.973923 8.931723 8.921169 9.263586 20 C 7.392170 5.369034 5.284859 4.934025 5.478674 21 C 8.379510 6.411748 6.530168 6.146772 6.769548 22 C 9.260316 7.492317 7.597166 7.345128 7.885389 23 C 9.265062 7.684518 7.632052 7.544231 7.934379 24 C 8.381287 6.840529 6.600792 6.599560 6.872629 25 C 7.403699 5.641576 5.345194 5.237461 5.562326 26 C 3.317129 2.518118 1.524994 2.537912 2.998430 27 C 3.741877 3.586785 2.534301 3.622929 3.665010 28 C 4.408537 4.728596 3.809564 4.770507 4.656854 29 C 4.714796 5.088784 4.354173 5.125965 5.095359 30 C 4.378860 4.399516 3.851639 4.424462 4.636265 31 C 3.683395 3.113876 2.564738 3.127737 3.616363 32 H 3.131471 4.458967 5.220925 6.634595 7.640521 33 H 1.081069 2.860235 3.594271 4.874961 5.921369 34 H 4.394279 2.661275 1.923745 2.476278 3.072549 35 H 4.912052 2.737924 2.169051 1.093480 2.154571 36 H 8.130976 5.747374 5.877874 4.951785 5.672247 37 H 8.619806 6.563978 6.821777 6.313128 7.047506 38 H 10.096191 8.353191 8.558806 8.276123 8.864129 39 H 8.632718 7.298004 6.942253 7.075432 7.214479 40 H 6.856704 5.154879 4.629052 4.613513 4.790578 41 H 4.029722 3.826515 2.725394 3.862851 3.818091 42 H 5.547658 6.136990 5.438046 6.176698 6.058999 43 H 5.024642 5.080455 4.701004 5.099556 5.348803 44 H 2.722205 1.091211 2.189402 2.814671 4.226145 45 H 3.300998 1.091336 2.177555 2.731171 4.177300 46 H 6.082132 4.225620 2.786888 2.169895 1.092406 47 H 6.849155 4.711693 3.515118 2.171810 1.093040 48 H 5.881388 4.241644 2.830941 2.174930 1.092708 16 17 18 19 20 16 C 0.000000 17 C 2.433321 0.000000 18 C 2.229695 1.371871 0.000000 19 C 7.740755 6.611451 5.699880 0.000000 20 C 3.597256 2.535839 1.469538 4.230437 0.000000 21 C 4.722832 3.029003 2.502969 3.717952 1.403073 22 C 5.979350 4.406670 3.774514 2.452440 2.424829 23 C 6.327856 5.207201 4.270654 1.429236 2.801202 24 C 5.545033 4.944349 3.764555 2.452855 2.425106 25 C 4.161398 3.763888 2.486768 3.718974 1.402459 26 C 3.865337 6.248181 5.757879 10.295885 6.765828 27 C 4.872881 7.237980 6.553766 10.527721 7.370425 28 C 6.127709 8.531068 7.906742 11.862527 8.750318 29 C 6.579261 8.992340 8.555218 12.914390 9.549920 30 C 5.874879 8.222857 7.968385 12.735880 9.099138 31 C 4.533499 6.861071 6.616160 11.495568 7.771083 32 H 6.766654 7.938121 7.054425 8.902593 7.150105 33 H 5.732908 7.627688 7.224647 11.299221 8.088715 34 H 2.431061 4.181525 3.166408 7.104311 3.778835 35 H 2.119283 4.263773 4.332874 9.803784 5.702935 36 H 3.492116 1.080562 2.215685 6.607516 2.940389 37 H 4.829221 2.742004 2.729826 4.583341 2.163138 38 H 6.866915 5.070018 4.648529 2.674751 3.408171 39 H 6.187048 5.883378 4.634019 2.675892 3.408471 40 H 3.783200 4.034598 2.687246 4.593216 2.152228 41 H 4.889327 7.133891 6.273795 9.762181 6.903703 42 H 7.643480 10.059037 9.631591 13.931787 10.620128 43 H 6.520708 8.784630 8.671309 13.631086 9.876853 44 H 3.383725 5.143330 5.012082 9.889183 6.133637 45 H 2.554148 3.924898 3.538968 8.136064 4.485791 46 H 2.767144 4.797975 4.189083 8.574517 5.085193 47 H 2.690778 4.482560 4.395141 9.433945 5.581217 48 H 3.436310 5.707169 5.403770 10.242328 6.526815 21 22 23 24 25 21 C 0.000000 22 C 1.385203 0.000000 23 C 2.411816 1.402741 0.000000 24 C 2.790074 2.427806 1.401745 0.000000 25 C 2.415414 2.790016 2.411793 1.386223 0.000000 26 C 8.038717 9.080455 9.035661 7.927220 6.716364 27 C 8.702544 9.610730 9.366147 8.144267 7.059311 28 C 10.085839 10.994174 10.725080 9.481170 8.420622 29 C 10.849311 11.857323 11.714444 10.524962 9.383022 30 C 10.333165 11.441173 11.461184 10.366235 9.135290 31 C 8.979335 10.111185 10.192692 9.150215 7.887607 32 H 7.922828 8.373486 8.107632 7.346556 6.837445 33 H 9.103566 10.068849 10.130468 9.229312 8.171942 34 H 5.108972 6.003742 5.850933 4.734174 3.541314 35 H 6.804337 8.074434 8.403727 7.546528 6.171362 36 H 2.932344 4.252799 5.275536 5.288168 4.291232 37 H 1.085076 2.133078 3.389864 3.874911 3.403885 38 H 2.147336 1.084662 2.159171 3.410175 3.874649 39 H 3.874843 3.410468 2.158384 1.084778 2.148391 40 H 3.397309 3.874184 3.395171 2.143039 1.084191 41 H 8.253290 9.046859 8.671141 7.397516 6.413859 42 H 11.926515 12.923488 12.751656 11.541530 10.421491 43 H 11.064682 12.224889 12.327786 11.278516 10.014881 44 H 7.098108 8.256960 8.570620 7.793865 6.557324 45 H 5.426007 6.527682 6.827923 6.109292 4.918559 46 H 6.442097 7.429287 7.308236 6.150787 4.920439 47 H 6.779018 7.935143 8.090053 7.124718 5.812749 48 H 7.832579 8.935469 8.935623 7.822569 6.540389 26 27 28 29 30 26 C 0.000000 27 C 1.395911 0.000000 28 C 2.410304 1.386701 0.000000 29 C 2.829280 2.430473 1.386428 0.000000 30 C 2.445868 2.787276 2.383030 1.391386 0.000000 31 C 1.396728 2.380961 2.724299 2.396730 1.385629 32 H 5.638284 5.629420 6.454807 7.218822 7.226491 33 H 3.163240 3.683948 4.097670 4.094858 3.621591 34 H 3.196218 3.611382 4.996520 5.879396 5.636228 35 H 2.765114 4.043006 5.001113 5.058359 4.105300 36 H 7.302317 8.314190 9.602143 10.032832 9.218694 37 H 8.341807 9.146918 10.517387 11.167286 10.526689 38 H 10.058676 10.634543 12.020284 12.854101 12.391848 39 H 8.150250 8.182479 9.464978 10.601089 10.584238 40 H 5.897463 6.123889 7.462343 8.473562 8.317771 41 H 2.147496 1.082750 2.148322 3.405875 3.869937 42 H 3.913246 3.406977 2.148860 1.084163 2.164793 43 H 3.413056 3.871190 3.380956 2.164689 1.084449 44 H 2.742015 3.991975 4.931937 4.989360 4.054723 45 H 3.462761 4.491334 5.717432 6.141308 5.436166 46 H 3.324126 3.653948 4.733631 5.438515 5.221744 47 H 4.007964 4.727079 5.638554 5.959000 5.404780 48 H 2.666615 3.192122 3.927456 4.234302 3.845797 31 32 33 34 35 31 C 0.000000 32 H 6.485877 0.000000 33 H 3.118423 4.162490 0.000000 34 H 4.435592 5.020109 4.971537 0.000000 35 H 2.833865 7.123858 4.783823 3.479599 0.000000 36 H 7.858933 8.741192 8.550644 5.223977 5.207010 37 H 9.149365 8.377526 9.278943 5.637163 6.817711 38 H 11.045742 9.127343 10.908434 7.027144 8.943017 39 H 9.445598 7.402174 9.505401 5.022509 8.084622 40 H 7.129634 6.475856 7.585947 2.757317 5.630154 41 H 3.369531 5.288569 4.240781 3.171403 4.523046 42 H 3.390734 8.002088 4.862021 6.933424 6.065336 43 H 2.136356 8.015602 4.126203 6.557514 4.577491 44 H 2.809100 5.155181 2.682100 3.643057 2.561365 45 H 4.107631 4.597734 3.789301 2.556656 3.021121 46 H 4.247831 7.419807 6.259209 2.651605 3.062893 47 H 4.427762 8.597276 6.840039 3.881778 2.513498 48 H 3.064319 7.889435 5.745004 3.746692 2.475770 36 37 38 39 40 36 H 0.000000 37 H 2.312865 0.000000 38 H 4.712843 2.457188 0.000000 39 H 6.302139 4.959649 4.305822 0.000000 40 H 4.763131 4.300683 4.958828 2.472909 0.000000 41 H 8.210927 8.808439 10.092384 7.334070 5.433692 42 H 11.095617 12.250395 13.925609 11.576169 9.491737 43 H 9.731318 11.175117 13.144402 11.548651 9.238897 44 H 6.034505 7.109545 9.064476 8.308917 6.115120 45 H 4.830500 5.527229 7.346035 6.681083 4.607094 46 H 5.808964 6.878075 8.454569 6.377230 4.041249 47 H 5.372685 6.965344 8.864408 7.543123 5.155857 48 H 6.703278 8.112589 9.924791 8.087702 5.702733 41 42 43 44 45 41 H 0.000000 42 H 4.291289 0.000000 43 H 4.953930 2.522942 0.000000 44 H 4.477062 5.989586 4.533651 0.000000 45 H 4.567108 7.200580 6.087151 1.772236 0.000000 46 H 3.494829 6.393027 6.056471 4.767275 4.408127 47 H 4.896582 6.872472 5.984039 4.909722 4.823198 48 H 3.556777 5.130748 4.542091 4.415796 4.737552 46 47 48 46 H 0.000000 47 H 1.775401 0.000000 48 H 1.774650 1.771091 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2295882 0.0722157 0.0655256 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2351444353 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-53453.chk" B after Tr= -0.000008 -0.000005 0.000008 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40649283. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 2403. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 1330 708. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 2403. Iteration 1 A^-1*A deviation from orthogonality is 2.73D-15 for 2863 2403. Error on total polarization charges = 0.00935 SCF Done: E(RAPF) = -1794.20712089 A.U. after 3 cycles NFock= 3 Conv=0.88D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000046 0.000000283 -0.000000036 2 9 0.000000341 0.000000750 0.000000567 3 9 0.000000018 0.000000691 0.000000060 4 8 -0.000000012 -0.000000041 0.000000103 5 7 0.000000285 0.000000046 0.000000448 6 7 0.000000438 -0.000000368 0.000000330 7 7 0.000000569 -0.000000166 0.000000712 8 7 -0.000000229 0.000000005 -0.000000205 9 7 -0.000000434 -0.000001674 -0.000000851 10 6 0.000000472 -0.000000388 0.000000557 11 6 0.000000537 -0.000000019 0.000000625 12 6 0.000000204 0.000000009 0.000000339 13 6 0.000000057 0.000000337 0.000000022 14 6 -0.000000009 0.000000513 0.000000021 15 6 -0.000000216 0.000000605 -0.000000224 16 6 0.000000039 0.000000132 -0.000000106 17 6 -0.000000137 -0.000000118 -0.000000138 18 6 -0.000000169 -0.000000289 -0.000000213 19 6 -0.000000541 -0.000001299 -0.000000897 20 6 -0.000000197 -0.000000554 -0.000000313 21 6 -0.000000170 -0.000000756 -0.000000345 22 6 -0.000000058 -0.000001114 -0.000000558 23 6 -0.000000328 -0.000001142 -0.000000580 24 6 -0.000000386 -0.000000936 -0.000000469 25 6 -0.000000243 -0.000000671 -0.000000481 26 6 -0.000000027 0.000000572 0.000000148 27 6 0.000000002 0.000000539 0.000000099 28 6 0.000000028 0.000000682 0.000000302 29 6 0.000000160 0.000000985 0.000000274 30 6 0.000000203 0.000001006 0.000000430 31 6 0.000000220 0.000000689 0.000000533 32 1 0.000000476 -0.000000616 0.000000506 33 1 0.000000520 0.000000288 0.000000708 34 1 -0.000000089 -0.000000026 -0.000000120 35 1 0.000000020 0.000000629 0.000000101 36 1 -0.000000091 -0.000000196 -0.000000153 37 1 -0.000000126 -0.000000672 -0.000000284 38 1 -0.000000220 -0.000001187 -0.000000533 39 1 -0.000000466 -0.000000976 -0.000000717 40 1 -0.000000346 -0.000000470 -0.000000506 41 1 -0.000000085 0.000000354 -0.000000062 42 1 0.000000155 0.000001146 0.000000382 43 1 0.000000262 0.000001195 0.000000575 44 1 0.000000322 0.000000339 0.000000423 45 1 0.000000234 -0.000000053 0.000000302 46 1 -0.000000358 0.000000450 -0.000000348 47 1 -0.000000347 0.000000696 -0.000000285 48 1 -0.000000233 0.000000793 -0.000000141 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001674 RMS 0.000000498 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000408 RMS 0.000000062 Search for a local minimum. Step number 234 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 234 DE= -3.64D-12 DEPred=-7.69D-12 R= 4.73D-01 Trust test= 4.73D-01 RLast= 4.98D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 0 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 ITU= -1 0 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 ITU= 0 -1 0 -1 -1 0 0 -1 -1 -1 0 0 -1 0 -1 -1 -1 0 -1 0 ITU= 0 0 -1 -1 0 -1 -1 0 0 -1 0 0 -1 -1 -1 -1 0 0 -1 0 ITU= -1 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 Eigenvalues --- 0.00222 0.00286 0.00302 0.00402 0.00504 Eigenvalues --- 0.00813 0.00948 0.01268 0.01473 0.01637 Eigenvalues --- 0.01795 0.01929 0.02049 0.02068 0.02079 Eigenvalues --- 0.02129 0.02143 0.02154 0.02175 0.02186 Eigenvalues --- 0.02195 0.02202 0.02213 0.02229 0.02234 Eigenvalues --- 0.02255 0.02268 0.02290 0.02305 0.02413 Eigenvalues --- 0.02476 0.02502 0.03123 0.04586 0.04694 Eigenvalues --- 0.04884 0.05088 0.05497 0.05563 0.05582 Eigenvalues --- 0.05801 0.06104 0.06284 0.06627 0.07318 Eigenvalues --- 0.07400 0.08459 0.08638 0.09900 0.12600 Eigenvalues --- 0.15078 0.15507 0.15784 0.15944 0.15959 Eigenvalues --- 0.15994 0.16001 0.16002 0.16011 0.16021 Eigenvalues --- 0.16026 0.16121 0.16191 0.16967 0.18637 Eigenvalues --- 0.19119 0.19349 0.20690 0.21998 0.22062 Eigenvalues --- 0.22355 0.22818 0.23015 0.23409 0.23760 Eigenvalues --- 0.23982 0.24477 0.24678 0.24852 0.24981 Eigenvalues --- 0.25087 0.25173 0.25808 0.26404 0.26583 Eigenvalues --- 0.27226 0.28521 0.29405 0.30088 0.31096 Eigenvalues --- 0.32188 0.33623 0.34445 0.34502 0.34532 Eigenvalues --- 0.34671 0.34741 0.34816 0.34997 0.35354 Eigenvalues --- 0.35415 0.35439 0.35466 0.35496 0.35577 Eigenvalues --- 0.35686 0.35982 0.36126 0.36543 0.37110 Eigenvalues --- 0.39627 0.40892 0.41299 0.42137 0.42340 Eigenvalues --- 0.42872 0.44216 0.45320 0.45568 0.46570 Eigenvalues --- 0.46785 0.46879 0.47225 0.47366 0.47549 Eigenvalues --- 0.47935 0.48504 0.49181 0.51298 0.51475 Eigenvalues --- 0.52637 0.53756 0.54057 0.56218 0.59269 Eigenvalues --- 0.65091 0.67583 1.26679 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 234 233 232 231 230 229 228 227 226 225 RFO step: Lambda=-5.57842527D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.21648122D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002396 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28399 0.00000 0.00000 0.00000 0.00000 3.28399 R2 3.24078 0.00000 0.00000 0.00000 0.00000 3.24078 R3 2.56040 -0.00000 0.00000 -0.00000 -0.00000 2.56040 R4 2.54003 0.00000 0.00000 0.00000 0.00000 2.54003 R5 2.65202 0.00000 0.00000 0.00000 0.00000 2.65202 R6 1.84701 -0.00000 0.00000 -0.00000 -0.00000 1.84701 R7 2.55187 0.00000 0.00000 0.00000 0.00000 2.55187 R8 2.54375 -0.00000 0.00000 -0.00000 -0.00000 2.54375 R9 2.73198 0.00000 0.00000 0.00000 0.00000 2.73198 R10 2.49770 -0.00000 0.00000 -0.00000 -0.00000 2.49770 R11 2.56659 -0.00000 0.00000 0.00000 0.00000 2.56659 R12 2.49785 0.00000 0.00000 0.00000 0.00000 2.49785 R13 2.46561 -0.00000 0.00000 -0.00000 -0.00000 2.46561 R14 2.60519 0.00000 0.00000 -0.00000 -0.00000 2.60519 R15 2.19787 0.00000 0.00000 -0.00000 -0.00000 2.19787 R16 2.04441 -0.00000 0.00000 -0.00000 -0.00000 2.04441 R17 2.04293 0.00000 0.00000 0.00000 0.00000 2.04293 R18 2.93706 -0.00000 0.00000 -0.00000 -0.00000 2.93706 R19 2.06209 0.00000 0.00000 0.00000 0.00000 2.06209 R20 2.06233 0.00000 0.00000 0.00000 0.00000 2.06233 R21 2.95973 -0.00000 0.00000 -0.00000 -0.00000 2.95973 R22 2.88182 -0.00000 0.00000 -0.00000 -0.00000 2.88182 R23 2.89967 -0.00000 0.00000 -0.00000 -0.00000 2.89967 R24 2.84265 0.00000 0.00000 -0.00000 -0.00000 2.84265 R25 2.06638 0.00000 0.00000 0.00000 0.00000 2.06638 R26 2.06435 -0.00000 0.00000 -0.00000 -0.00000 2.06435 R27 2.06555 0.00000 0.00000 0.00000 0.00000 2.06555 R28 2.06492 -0.00000 0.00000 -0.00000 -0.00000 2.06492 R29 2.59246 -0.00000 0.00000 -0.00000 -0.00000 2.59246 R30 2.04197 0.00000 0.00000 0.00000 0.00000 2.04197 R31 2.77702 0.00000 0.00000 0.00000 0.00000 2.77702 R32 2.70086 -0.00000 0.00000 -0.00000 -0.00000 2.70086 R33 2.65142 -0.00000 0.00000 -0.00000 -0.00000 2.65142 R34 2.65026 0.00000 0.00000 0.00000 0.00000 2.65026 R35 2.61765 0.00000 0.00000 0.00000 0.00000 2.61765 R36 2.05050 0.00000 0.00000 0.00000 0.00000 2.05050 R37 2.65080 -0.00000 0.00000 -0.00000 -0.00000 2.65080 R38 2.04971 -0.00000 0.00000 -0.00000 -0.00000 2.04971 R39 2.64891 -0.00000 0.00000 -0.00000 -0.00000 2.64891 R40 2.61958 -0.00000 0.00000 -0.00000 -0.00000 2.61958 R41 2.04993 -0.00000 0.00000 -0.00000 -0.00000 2.04993 R42 2.04882 0.00000 0.00000 0.00000 0.00000 2.04882 R43 2.63789 -0.00000 0.00000 -0.00000 -0.00000 2.63789 R44 2.63943 -0.00000 0.00000 -0.00000 -0.00000 2.63943 R45 2.62049 -0.00000 0.00000 -0.00000 -0.00000 2.62049 R46 2.04610 -0.00000 0.00000 -0.00000 -0.00000 2.04610 R47 2.61997 0.00000 0.00000 0.00000 0.00000 2.61997 R48 2.62934 0.00000 0.00000 0.00000 0.00000 2.62934 R49 2.04877 0.00000 0.00000 0.00000 0.00000 2.04877 R50 2.61846 0.00000 0.00000 0.00000 0.00000 2.61846 R51 2.04931 0.00000 0.00000 0.00000 0.00000 2.04931 A1 1.56409 0.00000 0.00000 -0.00000 -0.00000 1.56409 A2 1.85758 -0.00000 0.00000 0.00000 0.00000 1.85758 A3 1.91338 -0.00000 0.00000 -0.00000 -0.00000 1.91338 A4 2.11061 0.00000 0.00000 0.00000 0.00000 2.11061 A5 2.25878 0.00000 0.00000 0.00000 0.00000 2.25878 A6 1.78733 0.00000 0.00000 0.00000 0.00000 1.78734 A7 1.78476 0.00000 0.00000 -0.00000 -0.00000 1.78476 A8 1.96107 0.00000 0.00000 0.00000 0.00000 1.96107 A9 2.01072 -0.00000 0.00000 -0.00000 -0.00000 2.01072 A10 2.12132 0.00000 0.00000 0.00000 0.00000 2.12132 A11 2.15113 -0.00000 0.00000 -0.00000 -0.00000 2.15113 A12 1.92858 0.00000 0.00000 0.00000 0.00000 1.92858 A13 2.14607 -0.00000 0.00000 -0.00000 -0.00000 2.14607 A14 2.20848 -0.00000 0.00000 -0.00000 -0.00000 2.20848 A15 1.96939 0.00000 0.00000 0.00000 0.00000 1.96939 A16 1.89858 -0.00000 0.00000 -0.00000 -0.00000 1.89858 A17 1.85784 -0.00000 0.00000 0.00000 0.00000 1.85784 A18 1.92835 -0.00000 0.00000 -0.00000 -0.00000 1.92835 A19 1.91199 -0.00000 0.00000 0.00000 0.00000 1.91199 A20 1.89515 0.00000 0.00000 0.00000 0.00000 1.89515 A21 1.91794 0.00000 0.00000 0.00000 0.00000 1.91794 A22 1.92584 0.00000 0.00000 -0.00000 -0.00000 1.92584 A23 1.87164 0.00000 0.00000 0.00000 0.00000 1.87165 A24 1.90700 -0.00000 0.00000 -0.00000 -0.00000 1.90699 A25 1.91502 -0.00000 0.00000 -0.00000 -0.00000 1.91502 A26 1.92623 -0.00000 0.00000 -0.00000 -0.00000 1.92623 A27 1.94689 0.00000 0.00000 0.00000 0.00000 1.94689 A28 1.92833 -0.00000 0.00000 -0.00000 -0.00000 1.92833 A29 1.88421 -0.00000 0.00000 0.00000 0.00000 1.88421 A30 1.91082 0.00000 0.00000 0.00000 0.00000 1.91082 A31 1.90224 -0.00000 0.00000 -0.00000 -0.00000 1.90224 A32 1.89015 0.00000 0.00000 0.00000 0.00000 1.89015 A33 1.92431 0.00000 0.00000 0.00000 0.00000 1.92431 A34 1.92629 -0.00000 0.00000 -0.00000 -0.00000 1.92629 A35 1.93096 -0.00000 0.00000 -0.00000 -0.00000 1.93095 A36 1.89643 0.00000 0.00000 0.00000 0.00000 1.89643 A37 1.89567 -0.00000 0.00000 0.00000 0.00000 1.89567 A38 1.88930 0.00000 0.00000 0.00000 0.00000 1.88930 A39 1.98177 -0.00000 0.00000 -0.00000 -0.00000 1.98177 A40 2.14274 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0.00000 0.00000 0.00000 2.12003 A78 2.08259 -0.00000 0.00000 -0.00000 -0.00000 2.08259 A79 2.11945 0.00000 0.00000 0.00000 0.00000 2.11945 A80 2.08114 0.00000 0.00000 -0.00000 -0.00000 2.08114 A81 2.08334 -0.00000 0.00000 -0.00000 -0.00000 2.08334 A82 2.05206 0.00000 0.00000 0.00000 0.00000 2.05206 A83 2.14778 0.00000 0.00000 0.00000 0.00000 2.14778 A84 3.14103 -0.00000 0.00000 0.00000 0.00000 3.14103 A85 3.14245 0.00000 0.00000 0.00000 0.00000 3.14245 D1 0.00082 0.00000 0.00000 -0.00000 -0.00000 0.00082 D2 3.11686 0.00000 0.00000 0.00000 0.00000 3.11687 D3 0.00676 -0.00000 0.00000 0.00000 0.00000 0.00676 D4 -3.11186 -0.00000 0.00000 0.00000 0.00000 -3.11186 D5 1.27052 -0.00000 0.00000 0.00000 0.00000 1.27053 D6 -0.83348 0.00000 0.00000 0.00000 0.00000 -0.83348 D7 -2.93207 -0.00000 0.00000 0.00000 0.00000 -2.93207 D8 0.00186 0.00000 0.00000 0.00000 0.00000 0.00187 D9 3.11518 0.00000 0.00000 0.00000 0.00000 3.11518 D10 -0.00285 -0.00000 0.00000 -0.00000 -0.00000 -0.00285 D11 -3.13384 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-0.00000 -0.00000 3.14111 D30 0.92107 0.00000 0.00000 -0.00000 -0.00000 0.92107 D31 3.03642 0.00000 0.00000 -0.00000 -0.00000 3.03642 D32 -1.13276 -0.00000 0.00000 -0.00000 -0.00000 -1.13276 D33 3.05077 0.00000 0.00000 -0.00000 -0.00000 3.05077 D34 -1.11706 0.00000 0.00000 -0.00000 -0.00000 -1.11706 D35 0.99694 -0.00000 0.00000 -0.00001 -0.00001 0.99694 D36 -1.14529 0.00000 0.00000 -0.00000 -0.00000 -1.14530 D37 0.97006 0.00000 0.00000 -0.00000 -0.00000 0.97006 D38 3.08407 -0.00000 0.00000 -0.00001 -0.00001 3.08406 D39 -1.05488 -0.00000 0.00000 -0.00000 -0.00000 -1.05489 D40 1.07487 -0.00000 0.00000 -0.00000 -0.00000 1.07487 D41 3.13880 -0.00000 0.00000 0.00000 0.00000 3.13880 D42 3.11775 -0.00000 0.00000 -0.00000 -0.00000 3.11775 D43 -1.03568 -0.00000 0.00000 -0.00000 -0.00000 -1.03568 D44 1.02825 -0.00000 0.00000 -0.00000 -0.00000 1.02825 D45 1.01057 0.00000 0.00000 0.00000 0.00000 1.01057 D46 3.14033 0.00000 0.00000 0.00000 0.00000 3.14033 D47 -1.07893 0.00000 0.00000 0.00000 0.00000 -1.07893 D48 -0.01249 -0.00000 0.00000 -0.00000 -0.00000 -0.01249 D49 -3.14008 -0.00000 0.00000 0.00000 0.00000 -3.14008 D50 2.06998 0.00000 0.00000 0.00000 0.00000 2.06998 D51 -1.05761 0.00000 0.00000 0.00000 0.00000 -1.05761 D52 -2.11083 -0.00000 0.00000 -0.00000 -0.00000 -2.11083 D53 1.04477 -0.00000 0.00000 -0.00000 -0.00000 1.04477 D54 1.00718 0.00000 0.00000 0.00000 0.00000 1.00718 D55 3.10242 0.00000 0.00000 0.00000 0.00000 3.10242 D56 -1.09013 0.00000 0.00000 0.00000 0.00000 -1.09012 D57 -1.13264 0.00000 0.00000 0.00000 0.00000 -1.13264 D58 0.96260 0.00000 0.00000 0.00000 0.00000 0.96261 D59 3.05324 0.00000 0.00000 0.00000 0.00000 3.05324 D60 3.08599 -0.00000 0.00000 0.00000 0.00000 3.08600 D61 -1.10194 -0.00000 0.00000 0.00000 0.00000 -1.10194 D62 0.98869 -0.00000 0.00000 0.00000 0.00000 0.98869 D63 2.36178 -0.00000 0.00000 -0.00001 -0.00001 2.36177 D64 -0.80795 -0.00000 0.00000 -0.00001 -0.00001 -0.80796 D65 -1.77057 -0.00000 0.00000 -0.00001 -0.00001 -1.77058 D66 1.34288 -0.00000 0.00000 -0.00001 -0.00001 1.34287 D67 0.30149 -0.00000 0.00000 -0.00001 -0.00001 0.30147 D68 -2.86825 -0.00000 0.00000 -0.00001 -0.00001 -2.86825 D69 -0.01286 0.00000 0.00000 0.00000 0.00000 -0.01286 D70 -3.13910 0.00000 0.00000 0.00000 0.00000 -3.13910 D71 3.10336 0.00000 0.00000 -0.00000 -0.00000 3.10336 D72 -0.02288 -0.00000 0.00000 -0.00000 -0.00000 -0.02288 D73 2.86913 -0.00000 0.00000 -0.00003 -0.00003 2.86910 D74 -0.27391 -0.00000 0.00000 -0.00003 -0.00003 -0.27394 D75 -0.28860 -0.00000 0.00000 -0.00003 -0.00003 -0.28863 D76 2.85154 -0.00000 0.00000 -0.00003 -0.00003 2.85151 D77 3.12972 -0.00000 0.00000 -0.00000 -0.00000 3.12972 D78 -0.03088 -0.00000 0.00000 -0.00000 -0.00000 -0.03088 D79 -0.01044 0.00000 0.00000 -0.00000 -0.00000 -0.01044 D80 3.11215 -0.00000 0.00000 -0.00000 -0.00000 3.11214 D81 -3.13286 0.00000 0.00000 0.00000 0.00000 -3.13286 D82 0.00039 -0.00000 0.00000 0.00000 0.00000 0.00039 D83 0.00732 0.00000 0.00000 0.00000 0.00000 0.00732 D84 3.14057 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-0.00000 0.01275 D103 0.00008 -0.00000 0.00000 -0.00000 -0.00000 0.00008 D104 3.14111 -0.00000 0.00000 -0.00000 -0.00000 3.14111 D105 -0.01083 0.00000 0.00000 0.00000 0.00000 -0.01083 D106 3.12856 -0.00000 0.00000 0.00000 0.00000 3.12856 D107 -3.13886 0.00000 0.00000 0.00000 0.00000 -3.13885 D108 0.00054 0.00000 0.00000 0.00000 0.00000 0.00054 D109 3.14109 -0.00000 0.00000 -0.00000 -0.00000 3.14109 D110 -0.00063 -0.00000 0.00000 0.00000 0.00000 -0.00063 D111 0.00006 -0.00000 0.00000 -0.00000 -0.00000 0.00006 D112 3.14153 0.00000 0.00000 -0.00000 -0.00000 3.14153 D113 -3.14116 0.00000 0.00000 0.00000 0.00000 -3.14116 D114 0.00016 0.00000 0.00000 0.00000 0.00000 0.00016 D115 0.00055 0.00000 0.00000 0.00000 0.00000 0.00055 D116 -3.14131 -0.00000 0.00000 0.00000 0.00000 -3.14131 D117 0.00006 -0.00000 0.00000 -0.00000 -0.00000 0.00006 D118 -3.14080 -0.00000 0.00000 -0.00000 -0.00000 -3.14080 D119 -3.14126 0.00000 0.00000 -0.00000 -0.00000 -3.14126 D120 0.00106 -0.00000 0.00000 -0.00000 -0.00000 0.00106 D121 3.13882 -0.00000 0.00000 -0.00000 -0.00000 3.13882 D122 -0.00061 -0.00000 0.00000 -0.00000 -0.00000 -0.00061 D123 -0.00349 -0.00000 0.00000 -0.00000 -0.00000 -0.00349 D124 3.14026 -0.00000 0.00000 -0.00000 -0.00000 3.14026 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000154 0.000006 NO RMS Displacement 0.000024 0.000004 NO Predicted change in Energy=-1.272841D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965000 7.977810 6.696178 2 9 0 -2.000557 10.814027 2.790445 3 9 0 2.384595 9.355883 -0.047432 4 8 0 1.084290 8.430112 4.473325 5 7 0 1.112227 11.209735 5.093616 6 7 0 2.117101 10.937284 5.953593 7 7 0 2.694589 12.634682 4.573031 8 7 0 -0.488041 7.380427 6.491697 9 7 0 3.764718 4.202452 11.976109 10 6 0 3.038843 11.816510 5.601011 11 6 0 1.474412 12.219252 4.280182 12 6 0 -0.110573 10.438701 5.111381 13 6 0 -0.053997 9.196426 4.179092 14 6 0 -1.351648 8.342113 4.377329 15 6 0 -1.365897 7.116374 3.454367 16 6 0 -1.473548 7.894169 5.808169 17 6 0 -2.183206 7.277926 8.052648 18 6 0 -0.863211 7.031637 7.771602 19 6 0 2.980863 4.684893 11.265096 20 6 0 0.124513 6.436284 8.682369 21 6 0 -0.109827 6.366591 10.063977 22 6 0 0.820474 5.791127 10.913782 23 6 0 2.016710 5.277014 10.391874 24 6 0 2.266413 5.348555 9.014405 25 6 0 1.326432 5.923404 8.173217 26 6 0 0.067776 9.647529 2.727444 27 6 0 1.184460 9.289987 1.969984 28 6 0 1.297014 9.716452 0.655298 29 6 0 0.330565 10.498859 0.042112 30 6 0 -0.788113 10.862851 0.785096 31 6 0 -0.898400 10.436315 2.098820 32 1 0 3.991801 11.872404 6.110087 33 1 0 0.826374 12.616678 3.511539 34 1 0 0.907649 7.989449 5.327674 35 1 0 -2.211409 8.975223 4.141363 36 1 0 -2.733398 7.070030 8.959115 37 1 0 -1.019806 6.781010 10.485383 38 1 0 0.631593 5.744563 11.980856 39 1 0 3.191739 4.951464 8.610879 40 1 0 1.515238 5.972305 7.106713 41 1 0 1.959313 8.679508 2.416376 42 1 0 0.452551 10.813419 -0.988218 43 1 0 -1.576573 11.472904 0.358250 44 1 0 -0.940315 11.089423 4.830612 45 1 0 -0.256505 10.114577 6.143204 46 1 0 -0.483915 6.497373 3.634079 47 1 0 -2.259242 6.513436 3.636406 48 1 0 -1.368433 7.423864 2.405819 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.922299 0.000000 3 F 8.717427 5.423033 0.000000 4 O 4.641379 4.246341 4.794277 0.000000 5 N 5.444018 3.892378 5.611245 2.848130 0.000000 6 N 5.927704 5.193823 6.211657 3.089304 1.350393 7 N 7.630542 5.341984 5.674090 4.503490 2.192111 8 N 2.556170 5.270349 7.410444 2.765482 4.379394 9 N 9.349872 12.701486 13.154016 9.019400 10.173811 10 C 7.209795 5.856603 6.195775 4.069355 2.082660 11 C 6.598125 4.033532 5.268355 3.814064 1.346097 12 C 4.088438 3.016562 5.831956 2.422652 1.445700 13 C 4.036668 2.886878 4.882178 1.403391 2.499969 14 C 2.848277 3.008262 5.879265 2.439416 3.847987 15 C 3.715984 3.810016 5.598589 2.961013 5.058047 16 C 1.737811 4.232017 7.163096 2.934549 4.264950 17 C 1.714949 6.342566 9.528589 4.981527 5.922404 18 C 2.543481 6.357039 8.779958 4.077637 5.341392 19 C 8.189726 11.584495 12.253448 7.984473 9.173469 20 C 3.983259 7.641683 9.478473 4.755267 6.053145 21 C 4.700012 8.732628 10.835063 6.077780 7.046555 22 C 6.074503 9.958732 11.631947 6.965151 7.957435 23 C 6.765346 10.226371 11.213904 6.770573 8.005424 24 C 6.297209 9.317515 9.909064 5.613806 7.145500 25 C 4.981829 7.997579 8.971103 4.475647 6.121692 26 C 5.266549 2.375433 3.626658 2.358709 3.021612 27 C 6.424697 3.624939 2.348326 2.648799 3.667115 28 C 7.594727 4.078909 1.344125 4.034508 4.686439 29 C 7.841749 3.617567 2.352329 4.948077 5.160817 30 C 6.928434 2.343893 3.609727 4.798661 4.721755 31 C 5.608100 1.354903 4.068389 3.687030 3.689120 32 H 7.994277 6.931705 6.843320 4.793953 3.124786 33 H 6.784949 3.429441 5.072190 4.303358 2.136391 34 H 4.107353 4.782618 5.739363 0.977393 3.235256 35 H 2.844260 2.291427 6.230101 3.356930 4.116600 36 H 2.449201 7.253071 10.608339 6.045400 6.846026 37 H 4.424272 8.742949 11.364864 6.579635 7.295912 38 H 6.771314 10.820875 12.680473 7.986246 8.805294 39 H 7.122520 9.757409 9.747653 5.801869 7.474053 40 H 4.925762 7.377889 7.961544 3.627845 5.625447 41 H 6.561855 4.514052 2.590116 2.249201 3.779844 42 H 8.875262 4.505112 2.596590 5.992303 6.130330 43 H 7.369717 2.555279 4.509679 5.768242 5.451843 44 H 4.154735 2.315650 6.152683 3.361341 2.072819 45 H 3.493923 3.843428 6.773109 2.724637 2.043144 46 H 4.209980 4.652464 5.472929 2.626610 5.185005 47 H 3.464778 4.390632 6.573842 3.943765 5.962004 48 H 4.611189 3.469975 4.882250 3.361989 5.264101 6 7 8 9 10 6 N 0.000000 7 N 2.262875 0.000000 8 N 4.441571 6.435652 0.000000 9 N 9.183861 11.271790 7.633103 0.000000 10 C 1.321727 1.358182 5.736817 9.957041 0.000000 11 C 2.203814 1.321808 5.670648 11.346448 2.086681 12 C 2.433195 3.602928 3.376507 10.051526 3.472307 13 C 3.300470 4.419448 2.972270 10.015780 4.295620 14 C 4.609960 5.902244 2.478146 10.052634 5.731077 15 C 5.742539 6.941951 3.172653 10.365049 6.789779 16 C 4.708976 6.432060 1.304746 8.894475 5.982420 17 C 6.024083 8.037130 2.306655 7.760792 7.340236 18 C 5.238463 7.367694 1.378609 6.862937 6.544655 19 C 8.249275 10.395424 6.487260 1.163064 9.107425 20 C 5.628111 7.868424 2.462858 5.393498 6.850907 21 C 6.538019 8.792281 3.732572 4.832375 7.715815 22 C 7.264134 9.515865 4.877799 3.510128 8.333783 23 C 7.193544 9.404985 5.090138 2.592299 8.170810 24 C 6.373755 8.543816 4.252009 3.511433 7.354071 25 C 5.539935 7.737858 2.871017 4.834139 6.654118 26 C 4.033762 4.385137 4.429254 11.351390 4.667880 27 C 4.410504 4.499259 5.185515 11.517955 4.796500 28 C 5.498627 5.081133 6.535058 12.831778 5.648388 29 C 6.191084 5.538915 7.210539 13.923305 6.322367 30 C 5.929517 5.442155 6.691982 13.795941 6.224797 31 C 4.919704 4.885091 5.366956 12.576429 5.447216 32 H 2.100819 2.150900 6.355508 9.658672 1.081856 33 H 3.232641 2.148794 6.166632 12.291542 3.146614 34 H 3.247195 5.033968 1.916718 8.167367 4.388975 35 H 5.086243 6.135699 3.322265 10.948822 6.145619 36 H 6.893196 8.925588 3.350540 7.716915 8.192966 37 H 6.903038 9.111428 4.073279 5.635858 8.104690 38 H 8.093145 10.324998 5.836138 3.492077 9.130489 39 H 6.636720 8.693861 4.891991 3.494868 7.497436 40 H 5.132537 7.224797 2.524714 5.648324 6.224407 41 H 4.199327 4.564559 4.928021 10.709436 4.598703 42 H 7.139664 6.266675 8.283675 14.924782 7.149338 43 H 6.725918 6.112032 7.453350 14.709300 6.993330 44 H 3.260679 3.958119 4.089060 10.982980 4.117751 45 H 2.519287 4.186327 2.765978 9.227472 3.748316 46 H 5.644310 6.975033 2.990950 9.638828 6.676216 47 H 6.640193 7.930156 3.470088 10.544163 7.749321 48 H 6.089316 6.953963 4.179878 11.327718 6.994904 11 12 13 14 15 11 C 0.000000 12 C 2.524565 0.000000 13 C 3.388765 1.554223 0.000000 14 C 4.798777 2.544559 1.566221 0.000000 15 C 5.898194 3.919106 2.563772 1.534438 0.000000 16 C 5.452665 2.969488 2.522874 1.504266 2.481318 17 C 7.212931 4.789297 4.818569 3.915603 4.673144 18 C 6.675765 4.387634 4.271682 3.671104 4.347228 19 C 10.383881 8.973934 8.931728 8.921168 9.263579 20 C 7.392172 5.369038 5.284861 4.934025 5.478671 21 C 8.379483 6.411730 6.530157 6.146769 6.769551 22 C 9.260296 7.492307 7.597158 7.345125 7.885389 23 C 9.265071 7.684528 7.632056 7.544231 7.934373 24 C 8.381326 6.840559 6.600808 6.599563 6.872618 25 C 7.403737 5.641607 5.345212 5.237464 5.562316 26 C 3.317134 2.518117 1.524993 2.537911 2.998430 27 C 3.741883 3.586785 2.534302 3.622929 3.665011 28 C 4.408544 4.728595 3.809564 4.770507 4.656854 29 C 4.714804 5.088782 4.354173 5.125963 5.095358 30 C 4.378867 4.399512 3.851637 4.424458 4.636263 31 C 3.683401 3.113872 2.564737 3.127734 3.616362 32 H 3.131471 4.458968 5.220927 6.634595 7.640524 33 H 1.081070 2.860235 3.594273 4.874964 5.921373 34 H 4.394280 2.661277 1.923746 2.476277 3.072548 35 H 4.912054 2.737922 2.169051 1.093480 2.154570 36 H 8.130963 5.747366 5.877871 4.951786 5.672252 37 H 8.619752 6.563941 6.821754 6.313120 7.047512 38 H 10.096155 8.353170 8.558792 8.276119 8.864132 39 H 8.632781 7.298049 6.942279 7.075437 7.214464 40 H 6.856770 5.154930 4.629084 4.613519 4.790559 41 H 4.029726 3.826517 2.725397 3.862853 3.818093 42 H 5.547666 6.136988 5.438046 6.176696 6.058998 43 H 5.024648 5.080450 4.701002 5.099552 5.348801 44 H 2.722203 1.091212 2.189401 2.814671 4.226144 45 H 3.300997 1.091336 2.177555 2.731168 4.177298 46 H 6.082137 4.225621 2.786890 2.169896 1.092406 47 H 6.849157 4.711692 3.515118 2.171809 1.093040 48 H 5.881391 4.241642 2.830940 2.174930 1.092708 16 17 18 19 20 16 C 0.000000 17 C 2.433321 0.000000 18 C 2.229695 1.371871 0.000000 19 C 7.740754 6.611449 5.699879 0.000000 20 C 3.597256 2.535838 1.469538 4.230436 0.000000 21 C 4.722830 3.029006 2.502969 3.717951 1.403073 22 C 5.979348 4.406672 3.774514 2.452439 2.424829 23 C 6.327855 5.207199 4.270653 1.429236 2.801201 24 C 5.545034 4.944346 3.764555 2.452854 2.425105 25 C 4.161400 3.763884 2.486768 3.718974 1.402459 26 C 3.865335 6.248178 5.757878 10.295889 6.765829 27 C 4.872882 7.237980 6.553768 10.527728 7.370428 28 C 6.127708 8.531068 7.906743 11.862535 8.750321 29 C 6.579259 8.992337 8.555217 12.914397 9.549922 30 C 5.874876 8.222851 7.968382 12.735884 9.099138 31 C 4.533495 6.861065 6.616157 11.495571 7.771082 32 H 6.766650 7.938104 7.054417 8.902608 7.150102 33 H 5.732908 7.627680 7.224646 11.299233 8.088718 34 H 2.431060 4.181522 3.166407 7.104314 3.778836 35 H 2.119283 4.263773 4.332874 9.803785 5.702936 36 H 3.492117 1.080562 2.215685 6.607512 2.940387 37 H 4.829216 2.742011 2.729825 4.583341 2.163138 38 H 6.866912 5.070021 4.648529 2.674750 3.408171 39 H 6.187050 5.883373 4.634018 2.675891 3.408471 40 H 3.783202 4.034591 2.687245 4.593216 2.152228 41 H 4.889330 7.133894 6.273800 9.762190 6.903710 42 H 7.643478 10.059034 9.631591 13.931794 10.620130 43 H 6.520703 8.784622 8.671304 13.631089 9.876851 44 H 3.383727 5.143326 5.012085 9.889198 6.133645 45 H 2.554144 3.924887 3.538967 8.136080 4.485797 46 H 2.767143 4.797979 4.189081 8.574508 5.085188 47 H 2.690780 4.482568 4.395142 9.433937 5.581216 48 H 3.436310 5.707173 5.403769 10.242321 6.526813 21 22 23 24 25 21 C 0.000000 22 C 1.385203 0.000000 23 C 2.411816 1.402740 0.000000 24 C 2.790074 2.427806 1.401745 0.000000 25 C 2.415414 2.790016 2.411793 1.386223 0.000000 26 C 8.038707 9.080447 9.035665 7.927236 6.716380 27 C 8.702536 9.610725 9.366153 8.144285 7.059329 28 C 10.085831 10.994169 10.725087 9.481188 8.420640 29 C 10.849302 11.857317 11.714449 10.524979 9.383038 30 C 10.333153 11.441164 11.461187 10.366249 9.135304 31 C 8.979322 10.111175 10.192694 9.150228 7.887620 32 H 7.922788 8.373454 8.107642 7.346607 6.837492 33 H 9.103543 10.068832 10.130478 9.229348 8.171977 34 H 5.108961 6.003734 5.850935 4.734189 3.541332 35 H 6.804334 8.074432 8.403728 7.546533 6.171367 36 H 2.932349 4.252802 5.275532 5.288161 4.291225 37 H 1.085076 2.133079 3.389864 3.874912 3.403885 38 H 2.147336 1.084662 2.159170 3.410175 3.874649 39 H 3.874844 3.410468 2.158383 1.084778 2.148391 40 H 3.397309 3.874184 3.395172 2.143040 1.084191 41 H 8.253285 9.046856 8.671149 7.397537 6.413880 42 H 11.926506 12.923482 12.751661 11.541547 10.421506 43 H 11.064668 12.224879 12.327787 11.278528 10.014893 44 H 7.098095 8.256953 8.570632 7.793895 6.557355 45 H 5.425990 6.527673 6.827937 6.109327 4.918594 46 H 6.442098 7.429286 7.308228 6.150772 4.920424 47 H 6.779027 7.935148 8.090046 7.124701 5.812731 48 H 7.832579 8.935468 8.935617 7.822559 6.540379 26 27 28 29 30 26 C 0.000000 27 C 1.395911 0.000000 28 C 2.410304 1.386701 0.000000 29 C 2.829280 2.430473 1.386428 0.000000 30 C 2.445868 2.787276 2.383030 1.391386 0.000000 31 C 1.396727 2.380960 2.724298 2.396730 1.385629 32 H 5.638291 5.629432 6.454822 7.218836 7.226501 33 H 3.163245 3.683951 4.097673 4.094863 3.621598 34 H 3.196219 3.611386 4.996523 5.879399 5.636228 35 H 2.765112 4.043005 5.001110 5.058355 4.105294 36 H 7.302314 8.314190 9.602142 10.032829 9.218688 37 H 8.341786 9.146900 10.517369 11.167265 10.526666 38 H 10.058662 10.634532 12.020273 12.854087 12.391832 39 H 8.150275 8.182508 9.465007 10.601116 10.584262 40 H 5.897492 6.123921 7.462373 8.473590 8.317795 41 H 2.147497 1.082750 2.148322 3.405875 3.869937 42 H 3.913246 3.406977 2.148860 1.084163 2.164793 43 H 3.413056 3.871190 3.380956 2.164690 1.084449 44 H 2.742010 3.991971 4.931930 4.989352 4.054714 45 H 3.462760 4.491336 5.717433 6.141307 5.436162 46 H 3.324129 3.653954 4.733636 5.438519 5.221747 47 H 4.007963 4.727079 5.638553 5.958997 5.404776 48 H 2.666614 3.192120 3.927454 4.234301 3.845796 31 32 33 34 35 31 C 0.000000 32 H 6.485884 0.000000 33 H 3.118429 4.162490 0.000000 34 H 4.435591 5.020110 4.971539 0.000000 35 H 2.833860 7.123858 4.783827 3.479599 0.000000 36 H 7.858927 8.741170 8.550634 5.223975 5.207011 37 H 9.149341 8.377453 9.278895 5.637142 6.817704 38 H 11.045726 9.127288 10.908402 7.027130 8.943013 39 H 9.445620 7.402262 9.505457 5.022534 8.084629 40 H 7.129658 6.475940 7.586007 2.757356 5.630162 41 H 3.369531 5.288582 4.240783 3.171409 4.523046 42 H 3.390734 8.002104 4.862026 6.933427 6.065331 43 H 2.136356 8.015611 4.126209 6.557514 4.577484 44 H 2.809091 5.155181 2.682098 3.643060 2.561364 45 H 4.107626 4.597734 3.789300 2.556661 3.021117 46 H 4.247833 7.419812 6.259214 2.651604 3.062893 47 H 4.427759 8.597278 6.840042 3.881778 2.513497 48 H 3.064318 7.889438 5.745008 3.746689 2.475770 36 37 38 39 40 36 H 0.000000 37 H 2.312882 0.000000 38 H 4.712849 2.457190 0.000000 39 H 6.302130 4.959649 4.305822 0.000000 40 H 4.763119 4.300682 4.958828 2.472911 0.000000 41 H 8.210930 8.808423 10.092375 7.334102 5.433729 42 H 11.095614 12.250374 13.925597 11.576196 9.491764 43 H 9.731310 11.175092 13.144385 11.548673 9.238919 44 H 6.034501 7.109513 9.064459 8.308961 6.115168 45 H 4.830488 5.527189 7.346014 6.681133 4.607151 46 H 5.808968 6.878081 8.454571 6.377209 4.041224 47 H 5.372694 6.965363 8.864420 7.543098 5.155827 48 H 6.703284 8.112593 9.924792 8.087688 5.702718 41 42 43 44 45 41 H 0.000000 42 H 4.291289 0.000000 43 H 4.953930 2.522943 0.000000 44 H 4.477060 5.989577 4.533641 0.000000 45 H 4.567113 7.200578 6.087144 1.772236 0.000000 46 H 3.494835 6.393031 6.056472 4.767276 4.408127 47 H 4.896585 6.872469 5.984034 4.909721 4.823195 48 H 3.556775 5.130746 4.542090 4.415794 4.737550 46 47 48 46 H 0.000000 47 H 1.775401 0.000000 48 H 1.774650 1.771091 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2295883 0.0722156 0.0655257 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2349332998 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-53453.chk" B after Tr= 0.000013 0.000008 -0.000012 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40649283. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2237. Iteration 1 A*A^-1 deviation from orthogonality is 3.56D-15 for 1350 735. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2237. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 3109 757. Error on total polarization charges = 0.00935 SCF Done: E(RAPF) = -1794.20712089 A.U. after 4 cycles NFock= 4 Conv=0.24D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000011 0.000000205 0.000000051 2 9 0.000000183 0.000000864 0.000000371 3 9 -0.000000069 0.000000698 0.000000138 4 8 -0.000000089 0.000000206 -0.000000159 5 7 0.000000452 -0.000000145 0.000000496 6 7 0.000000258 -0.000000316 0.000000500 7 7 0.000000530 -0.000000204 0.000000627 8 7 0.000000057 -0.000000185 -0.000000106 9 7 -0.000000387 -0.000001674 -0.000000817 10 6 0.000000463 -0.000000429 0.000000441 11 6 0.000000451 0.000000151 0.000000600 12 6 0.000000374 0.000000279 0.000000330 13 6 0.000000108 0.000000160 0.000000257 14 6 -0.000000079 0.000000316 -0.000000010 15 6 -0.000000325 0.000000623 -0.000000197 16 6 -0.000000381 0.000000303 -0.000000061 17 6 -0.000000043 -0.000000080 -0.000000245 18 6 -0.000000136 -0.000000235 -0.000000158 19 6 -0.000000389 -0.000001434 -0.000000751 20 6 -0.000000237 -0.000000510 -0.000000499 21 6 -0.000000196 -0.000000775 -0.000000395 22 6 -0.000000407 -0.000000978 -0.000000451 23 6 -0.000000251 -0.000001154 -0.000000615 24 6 -0.000000341 -0.000000891 -0.000000721 25 6 -0.000000359 -0.000000570 -0.000000493 26 6 0.000000224 0.000000479 0.000000225 27 6 0.000000040 0.000000460 0.000000133 28 6 0.000000058 0.000000771 0.000000053 29 6 0.000000149 0.000000939 0.000000428 30 6 0.000000181 0.000000996 0.000000506 31 6 0.000000108 0.000000877 0.000000194 32 1 0.000000502 -0.000000663 0.000000507 33 1 0.000000551 0.000000272 0.000000759 34 1 -0.000000081 -0.000000085 -0.000000113 35 1 0.000000067 0.000000584 0.000000197 36 1 -0.000000158 -0.000000180 -0.000000209 37 1 -0.000000103 -0.000000743 -0.000000268 38 1 -0.000000236 -0.000001217 -0.000000492 39 1 -0.000000404 -0.000000960 -0.000000722 40 1 -0.000000288 -0.000000469 -0.000000465 41 1 -0.000000050 0.000000283 0.000000041 42 1 0.000000158 0.000001136 0.000000421 43 1 0.000000305 0.000001178 0.000000573 44 1 0.000000371 0.000000240 0.000000595 45 1 0.000000251 -0.000000019 0.000000305 46 1 -0.000000293 0.000000433 -0.000000328 47 1 -0.000000309 0.000000687 -0.000000307 48 1 -0.000000239 0.000000777 -0.000000166 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001674 RMS 0.000000500 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000404 RMS 0.000000062 Search for a local minimum. Step number 235 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 235 DE= -2.05D-11 DEPred=-1.27D-11 R= 1.61D+00 Trust test= 1.61D+00 RLast= 7.04D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 0 -1 0 0 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 -1 ITU= 0 -1 0 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 ITU= -1 0 -1 0 -1 -1 0 0 -1 -1 -1 0 0 -1 0 -1 -1 -1 0 -1 ITU= 0 0 0 -1 -1 0 -1 -1 0 0 -1 0 0 -1 -1 -1 -1 0 0 -1 ITU= 0 -1 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 Eigenvalues --- 0.00222 0.00286 0.00302 0.00402 0.00504 Eigenvalues --- 0.00813 0.00948 0.01268 0.01473 0.01637 Eigenvalues --- 0.01795 0.01929 0.02049 0.02068 0.02079 Eigenvalues --- 0.02129 0.02143 0.02154 0.02175 0.02186 Eigenvalues --- 0.02195 0.02202 0.02213 0.02229 0.02234 Eigenvalues --- 0.02255 0.02268 0.02290 0.02305 0.02413 Eigenvalues --- 0.02476 0.02502 0.03123 0.04586 0.04694 Eigenvalues --- 0.04884 0.05088 0.05497 0.05563 0.05582 Eigenvalues --- 0.05801 0.06104 0.06284 0.06627 0.07318 Eigenvalues --- 0.07400 0.08459 0.08638 0.09900 0.12600 Eigenvalues --- 0.15078 0.15507 0.15784 0.15944 0.15959 Eigenvalues --- 0.15994 0.16001 0.16002 0.16011 0.16021 Eigenvalues --- 0.16026 0.16121 0.16191 0.16967 0.18637 Eigenvalues --- 0.19119 0.19349 0.20690 0.21998 0.22062 Eigenvalues --- 0.22355 0.22818 0.23015 0.23409 0.23760 Eigenvalues --- 0.23982 0.24477 0.24678 0.24852 0.24981 Eigenvalues --- 0.25087 0.25173 0.25808 0.26404 0.26583 Eigenvalues --- 0.27226 0.28521 0.29405 0.30088 0.31096 Eigenvalues --- 0.32188 0.33623 0.34445 0.34502 0.34532 Eigenvalues --- 0.34671 0.34741 0.34816 0.34997 0.35354 Eigenvalues --- 0.35415 0.35439 0.35466 0.35496 0.35577 Eigenvalues --- 0.35686 0.35982 0.36126 0.36543 0.37110 Eigenvalues --- 0.39627 0.40892 0.41299 0.42137 0.42340 Eigenvalues --- 0.42872 0.44216 0.45320 0.45568 0.46570 Eigenvalues --- 0.46785 0.46879 0.47225 0.47366 0.47549 Eigenvalues --- 0.47935 0.48504 0.49181 0.51298 0.51475 Eigenvalues --- 0.52637 0.53756 0.54057 0.56218 0.59269 Eigenvalues --- 0.65091 0.67583 1.26679 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 235 234 233 232 231 230 229 228 227 226 RFO step: Lambda=-4.75521480D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.21648126D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002021 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28399 -0.00000 0.00000 -0.00000 -0.00000 3.28399 R2 3.24078 -0.00000 0.00000 -0.00000 -0.00000 3.24078 R3 2.56040 0.00000 0.00000 0.00000 0.00000 2.56040 R4 2.54003 -0.00000 0.00000 -0.00000 -0.00000 2.54003 R5 2.65202 -0.00000 0.00000 -0.00000 -0.00000 2.65202 R6 1.84701 0.00000 0.00000 0.00000 0.00000 1.84701 R7 2.55187 -0.00000 0.00000 -0.00000 -0.00000 2.55187 R8 2.54375 0.00000 0.00000 0.00000 0.00000 2.54375 R9 2.73198 -0.00000 0.00000 -0.00000 -0.00000 2.73198 R10 2.49770 0.00000 0.00000 0.00000 0.00000 2.49770 R11 2.56659 0.00000 0.00000 -0.00000 -0.00000 2.56659 R12 2.49785 -0.00000 0.00000 -0.00000 -0.00000 2.49785 R13 2.46561 0.00000 0.00000 0.00000 0.00000 2.46561 R14 2.60519 -0.00000 0.00000 0.00000 0.00000 2.60519 R15 2.19787 0.00000 0.00000 0.00000 0.00000 2.19787 R16 2.04441 0.00000 0.00000 0.00000 0.00000 2.04441 R17 2.04293 -0.00000 0.00000 -0.00000 -0.00000 2.04293 R18 2.93706 0.00000 0.00000 0.00000 0.00000 2.93706 R19 2.06209 -0.00000 0.00000 -0.00000 -0.00000 2.06209 R20 2.06233 -0.00000 0.00000 -0.00000 -0.00000 2.06233 R21 2.95973 0.00000 0.00000 0.00000 0.00000 2.95973 R22 2.88182 0.00000 0.00000 0.00000 0.00000 2.88182 R23 2.89967 0.00000 0.00000 0.00000 0.00000 2.89967 R24 2.84265 -0.00000 0.00000 0.00000 0.00000 2.84265 R25 2.06638 -0.00000 0.00000 -0.00000 -0.00000 2.06638 R26 2.06435 0.00000 0.00000 0.00000 0.00000 2.06435 R27 2.06555 -0.00000 0.00000 -0.00000 -0.00000 2.06555 R28 2.06492 0.00000 0.00000 0.00000 0.00000 2.06492 R29 2.59246 -0.00000 0.00000 0.00000 0.00000 2.59246 R30 2.04197 -0.00000 0.00000 -0.00000 -0.00000 2.04197 R31 2.77702 -0.00000 0.00000 -0.00000 -0.00000 2.77702 R32 2.70086 0.00000 0.00000 0.00000 0.00000 2.70086 R33 2.65142 0.00000 0.00000 0.00000 0.00000 2.65142 R34 2.65026 -0.00000 0.00000 -0.00000 -0.00000 2.65026 R35 2.61765 -0.00000 0.00000 -0.00000 -0.00000 2.61765 R36 2.05050 -0.00000 0.00000 -0.00000 -0.00000 2.05050 R37 2.65080 0.00000 0.00000 0.00000 0.00000 2.65080 R38 2.04971 0.00000 0.00000 0.00000 0.00000 2.04971 R39 2.64891 0.00000 0.00000 0.00000 0.00000 2.64891 R40 2.61958 0.00000 0.00000 0.00000 0.00000 2.61958 R41 2.04993 0.00000 0.00000 0.00000 0.00000 2.04993 R42 2.04882 -0.00000 0.00000 -0.00000 -0.00000 2.04882 R43 2.63789 0.00000 0.00000 -0.00000 -0.00000 2.63789 R44 2.63943 0.00000 0.00000 0.00000 0.00000 2.63943 R45 2.62049 0.00000 0.00000 0.00000 0.00000 2.62049 R46 2.04610 0.00000 0.00000 0.00000 0.00000 2.04610 R47 2.61997 -0.00000 0.00000 -0.00000 -0.00000 2.61997 R48 2.62934 -0.00000 0.00000 0.00000 0.00000 2.62934 R49 2.04877 -0.00000 0.00000 -0.00000 -0.00000 2.04877 R50 2.61846 -0.00000 0.00000 -0.00000 -0.00000 2.61846 R51 2.04931 -0.00000 0.00000 -0.00000 -0.00000 2.04931 A1 1.56409 -0.00000 0.00000 0.00000 0.00000 1.56409 A2 1.85758 0.00000 0.00000 -0.00000 -0.00000 1.85758 A3 1.91338 0.00000 0.00000 0.00000 0.00000 1.91338 A4 2.11061 -0.00000 0.00000 -0.00000 -0.00000 2.11061 A5 2.25878 -0.00000 0.00000 -0.00000 -0.00000 2.25878 A6 1.78734 -0.00000 0.00000 -0.00000 -0.00000 1.78733 A7 1.78476 -0.00000 0.00000 0.00000 0.00000 1.78476 A8 1.96107 -0.00000 0.00000 -0.00000 -0.00000 1.96107 A9 2.01072 0.00000 0.00000 0.00000 0.00000 2.01072 A10 2.12132 -0.00000 0.00000 -0.00000 -0.00000 2.12132 A11 2.15113 0.00000 0.00000 0.00000 0.00000 2.15113 A12 1.92858 -0.00000 0.00000 -0.00000 -0.00000 1.92858 A13 2.14607 0.00000 0.00000 0.00000 0.00000 2.14607 A14 2.20848 0.00000 0.00000 0.00000 0.00000 2.20848 A15 1.96939 -0.00000 0.00000 -0.00000 -0.00000 1.96939 A16 1.89858 0.00000 0.00000 0.00000 0.00000 1.89858 A17 1.85784 0.00000 0.00000 -0.00000 -0.00000 1.85784 A18 1.92835 0.00000 0.00000 0.00000 0.00000 1.92835 A19 1.91199 0.00000 0.00000 -0.00000 -0.00000 1.91199 A20 1.89515 -0.00000 0.00000 -0.00000 -0.00000 1.89515 A21 1.91794 -0.00000 0.00000 -0.00000 -0.00000 1.91794 A22 1.92584 -0.00000 0.00000 0.00000 0.00000 1.92584 A23 1.87165 -0.00000 0.00000 -0.00000 -0.00000 1.87164 A24 1.90699 0.00000 0.00000 0.00000 0.00000 1.90700 A25 1.91502 0.00000 0.00000 0.00000 0.00000 1.91502 A26 1.92623 0.00000 0.00000 0.00000 0.00000 1.92623 A27 1.94689 -0.00000 0.00000 -0.00000 -0.00000 1.94689 A28 1.92833 0.00000 0.00000 0.00000 0.00000 1.92833 A29 1.88421 0.00000 0.00000 -0.00000 -0.00000 1.88421 A30 1.91082 0.00000 0.00000 -0.00000 -0.00000 1.91082 A31 1.90224 0.00000 0.00000 0.00000 0.00000 1.90224 A32 1.89015 -0.00000 0.00000 -0.00000 -0.00000 1.89015 A33 1.92431 -0.00000 0.00000 -0.00000 -0.00000 1.92431 A34 1.92629 0.00000 0.00000 0.00000 0.00000 1.92629 A35 1.93095 0.00000 0.00000 0.00000 0.00000 1.93096 A36 1.89643 -0.00000 0.00000 -0.00000 -0.00000 1.89643 A37 1.89567 0.00000 0.00000 -0.00000 -0.00000 1.89567 A38 1.88930 -0.00000 0.00000 -0.00000 -0.00000 1.88930 A39 1.98177 0.00000 0.00000 0.00000 0.00000 1.98177 A40 2.14274 0.00000 0.00000 0.00000 0.00000 2.14274 A41 2.15838 -0.00000 0.00000 -0.00000 -0.00000 2.15838 A42 1.92822 0.00000 0.00000 0.00000 0.00000 1.92822 A43 2.10590 -0.00000 0.00000 -0.00000 -0.00000 2.10590 A44 2.24879 0.00000 0.00000 0.00000 0.00000 2.24879 A45 1.98955 0.00000 0.00000 -0.00000 -0.00000 1.98955 A46 2.08860 -0.00000 0.00000 -0.00000 -0.00000 2.08860 A47 2.20493 0.00000 0.00000 0.00000 0.00000 2.20493 A48 2.11548 -0.00000 0.00000 -0.00000 -0.00000 2.11548 A49 2.09345 0.00000 0.00000 0.00000 0.00000 2.09345 A50 2.07426 0.00000 0.00000 -0.00000 -0.00000 2.07426 A51 2.10897 0.00000 0.00000 0.00000 0.00000 2.10897 A52 2.09847 0.00000 0.00000 0.00000 0.00000 2.09847 A53 2.07560 -0.00000 0.00000 -0.00000 -0.00000 2.07560 A54 2.09063 -0.00000 0.00000 0.00000 0.00000 2.09063 A55 2.09951 0.00000 0.00000 -0.00000 -0.00000 2.09951 A56 2.09301 0.00000 0.00000 0.00000 0.00000 2.09301 A57 2.09417 0.00000 0.00000 0.00000 0.00000 2.09417 A58 2.09597 0.00000 0.00000 0.00000 0.00000 2.09597 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0.00000 0.00000 0.00000 0.00000 3.13882 D122 -0.00061 0.00000 0.00000 0.00000 0.00000 -0.00061 D123 -0.00349 0.00000 0.00000 0.00000 0.00000 -0.00349 D124 3.14026 0.00000 0.00000 0.00000 0.00000 3.14026 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000130 0.000006 NO RMS Displacement 0.000020 0.000004 NO Predicted change in Energy=-9.703924D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965006 7.977805 6.696179 2 9 0 -2.000555 10.814036 2.790445 3 9 0 2.384592 9.355874 -0.047430 4 8 0 1.084285 8.430107 4.473323 5 7 0 1.112235 11.209730 5.093614 6 7 0 2.117112 10.937275 5.953586 7 7 0 2.694600 12.634669 4.573018 8 7 0 -0.488045 7.380430 6.491699 9 7 0 3.764726 4.202470 11.976111 10 6 0 3.038856 11.816497 5.600996 11 6 0 1.474418 12.219245 4.280177 12 6 0 -0.110567 10.438700 5.111384 13 6 0 -0.053999 9.196426 4.179094 14 6 0 -1.351653 8.342117 4.377332 15 6 0 -1.365908 7.116379 3.454369 16 6 0 -1.473553 7.894171 5.808172 17 6 0 -2.183211 7.277919 8.052647 18 6 0 -0.863215 7.031636 7.771603 19 6 0 2.980869 4.684906 11.265097 20 6 0 0.124510 6.436284 8.682369 21 6 0 -0.109844 6.366559 10.063973 22 6 0 0.820459 5.791099 10.913779 23 6 0 2.016713 5.277022 10.391875 24 6 0 2.266430 5.348595 9.014411 25 6 0 1.326447 5.923440 8.173222 26 6 0 0.067773 9.647530 2.727446 27 6 0 1.184456 9.289982 1.969986 28 6 0 1.297013 9.716447 0.655300 29 6 0 0.330568 10.498859 0.042114 30 6 0 -0.788109 10.862855 0.785097 31 6 0 -0.898399 10.436320 2.098821 32 1 0 3.991818 11.872386 6.110067 33 1 0 0.826378 12.616673 3.511538 34 1 0 0.907645 7.989445 5.327673 35 1 0 -2.211413 8.975230 4.141368 36 1 0 -2.733405 7.070022 8.959113 37 1 0 -1.019838 6.780948 10.485377 38 1 0 0.631565 5.744510 11.980850 39 1 0 3.191769 4.951532 8.610887 40 1 0 1.515265 5.972364 7.106721 41 1 0 1.959305 8.679499 2.416378 42 1 0 0.452556 10.813419 -0.988216 43 1 0 -1.576566 11.472911 0.358251 44 1 0 -0.940310 11.089424 4.830623 45 1 0 -0.256494 10.114574 6.143208 46 1 0 -0.483926 6.497377 3.634077 47 1 0 -2.259253 6.513442 3.636410 48 1 0 -1.368448 7.423869 2.405820 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.922310 0.000000 3 F 8.717428 5.423033 0.000000 4 O 4.641382 4.246344 4.794273 0.000000 5 N 5.444029 3.892380 5.611240 2.848130 0.000000 6 N 5.927718 5.193826 6.211648 3.089304 1.350393 7 N 7.630553 5.341980 5.674076 4.503487 2.192111 8 N 2.556170 5.270353 7.410441 2.765481 4.379393 9 N 9.349873 12.701485 13.154006 9.019396 10.173798 10 C 7.209809 5.856603 6.195761 4.069352 2.082660 11 C 6.598134 4.033529 5.268349 3.814063 1.346097 12 C 4.088447 3.016569 5.831955 2.422651 1.445700 13 C 4.036672 2.886882 4.882177 1.403391 2.499969 14 C 2.848277 3.008266 5.879265 2.439416 3.847988 15 C 3.715979 3.810018 5.598588 2.961013 5.058047 16 C 1.737810 4.232023 7.163095 2.934550 4.264953 17 C 1.714949 6.342575 9.528587 4.981528 5.922413 18 C 2.543481 6.357045 8.779955 4.077637 5.341395 19 C 8.189727 11.584496 12.253438 7.984469 9.173458 20 C 3.983259 7.641687 9.478468 4.755267 6.053144 21 C 4.700010 8.732642 10.835067 6.077790 7.046577 22 C 6.074502 9.958743 11.631948 6.965158 7.957450 23 C 6.765347 10.226373 11.213896 6.770570 8.005415 24 C 6.297211 9.317508 9.909046 5.613792 7.145468 25 C 4.981831 7.997572 8.971086 4.475631 6.121661 26 C 5.266553 2.375434 3.626658 2.358708 3.021610 27 C 6.424698 3.624940 2.348326 2.648796 3.667111 28 C 7.594729 4.078909 1.344125 4.034504 4.686435 29 C 7.841754 3.617567 2.352329 4.948074 5.160813 30 C 6.928441 2.343892 3.609727 4.798660 4.721753 31 C 5.608107 1.354903 4.068389 3.687029 3.689119 32 H 7.994291 6.931705 6.843302 4.793951 3.124786 33 H 6.784956 3.429435 5.072188 4.303357 2.136391 34 H 4.107356 4.782621 5.739358 0.977393 3.235256 35 H 2.844261 2.291432 6.230103 3.356930 4.116600 36 H 2.449199 7.253080 10.608337 6.045402 6.846036 37 H 4.424270 8.742973 11.364877 6.579654 7.295955 38 H 6.771313 10.820891 12.680480 7.986259 8.805322 39 H 7.122522 9.757394 9.747626 5.801845 7.474003 40 H 4.925766 7.377873 7.961516 3.627813 5.625392 41 H 6.561853 4.514052 2.590116 2.249195 3.779840 42 H 8.875267 4.505112 2.596590 5.992300 6.130326 43 H 7.369726 2.555279 4.509679 5.768241 5.451842 44 H 4.154741 2.315660 6.152688 3.361341 2.072819 45 H 3.493937 3.843438 6.773106 2.724635 2.043143 46 H 4.209976 4.652465 5.472924 2.626608 5.185003 47 H 3.464770 4.390637 6.573842 3.943764 5.962005 48 H 4.611184 3.469975 4.882253 3.361990 5.264101 6 7 8 9 10 6 N 0.000000 7 N 2.262876 0.000000 8 N 4.441572 6.435651 0.000000 9 N 9.183847 11.271777 7.633103 0.000000 10 C 1.321727 1.358182 5.736817 9.957026 0.000000 11 C 2.203814 1.321808 5.670646 11.346435 2.086681 12 C 2.433194 3.602927 3.376503 10.051514 3.472307 13 C 3.300470 4.419445 2.972269 10.015775 4.295618 14 C 4.609962 5.902242 2.478146 10.052634 5.731077 15 C 5.742540 6.941947 3.172655 10.365055 6.789777 16 C 4.708981 6.432062 1.304747 8.894475 5.982424 17 C 6.024095 8.037141 2.306654 7.760793 7.340250 18 C 5.238469 7.367699 1.378609 6.862937 6.544661 19 C 8.249264 10.395413 6.487260 1.163064 9.107413 20 C 5.628112 7.868425 2.462858 5.393499 6.850909 21 C 6.538047 8.792309 3.732574 4.832375 7.715847 22 C 7.264155 9.515887 4.877801 3.510128 8.333808 23 C 7.193536 9.404978 5.090139 2.592299 8.170803 24 C 6.373719 8.543780 4.252006 3.511433 7.354032 25 C 5.539899 7.737823 2.871014 4.834140 6.654082 26 C 4.033759 4.385129 4.429253 11.351385 4.667874 27 C 4.410498 4.499249 5.185513 11.517948 4.796490 28 C 5.498619 5.081120 6.535057 12.831770 5.648375 29 C 6.191078 5.538901 7.210539 13.923298 6.322355 30 C 5.929513 5.442144 6.691983 13.795936 6.224788 31 C 4.919703 4.885083 5.366958 12.576426 5.447211 32 H 2.100819 2.150900 6.355508 9.658657 1.081856 33 H 3.232641 2.148794 6.166629 12.291530 3.146614 34 H 3.247196 5.033967 1.916718 8.167364 4.388974 35 H 5.086244 6.135697 3.322264 10.948820 6.145619 36 H 6.893211 8.925602 3.350540 7.716919 8.192983 37 H 6.903090 9.111482 4.073285 5.635858 8.104747 38 H 8.093181 10.325037 5.836140 3.492078 9.130531 39 H 6.636660 8.693800 4.891987 3.494869 7.497370 40 H 5.132474 7.224735 2.524708 5.648324 6.224341 41 H 4.199320 4.564551 4.928017 10.709427 4.598693 42 H 7.139656 6.266660 8.283675 14.924774 7.149324 43 H 6.725915 6.112021 7.453353 14.709296 6.993322 44 H 3.260679 3.958120 4.089053 10.982965 4.117751 45 H 2.519286 4.186327 2.765973 9.227456 3.748316 46 H 5.644309 6.975027 2.990954 9.638837 6.676212 47 H 6.640194 7.930153 3.470089 10.544170 7.749320 48 H 6.089317 6.953958 4.179880 11.327725 6.994902 11 12 13 14 15 11 C 0.000000 12 C 2.524565 0.000000 13 C 3.388763 1.554224 0.000000 14 C 4.798775 2.544560 1.566221 0.000000 15 C 5.898191 3.919107 2.563772 1.534438 0.000000 16 C 5.452666 2.969490 2.522874 1.504267 2.481318 17 C 7.212939 4.789302 4.818571 3.915603 4.673140 18 C 6.675768 4.387634 4.271682 3.671104 4.347228 19 C 10.383870 8.973923 8.931723 8.921168 9.263585 20 C 7.392170 5.369034 5.284859 4.934025 5.478673 21 C 8.379506 6.411744 6.530166 6.146772 6.769549 22 C 9.260313 7.492315 7.597164 7.345127 7.885389 23 C 9.265063 7.684518 7.632053 7.544231 7.934378 24 C 8.381293 6.840533 6.600794 6.599560 6.872627 25 C 7.403706 5.641581 5.345197 5.237461 5.562324 26 C 3.317129 2.518118 1.524994 2.537912 2.998430 27 C 3.741877 3.586785 2.534301 3.622929 3.665010 28 C 4.408538 4.728596 3.809564 4.770507 4.656854 29 C 4.714796 5.088784 4.354173 5.125965 5.095359 30 C 4.378859 4.399515 3.851639 4.424461 4.636265 31 C 3.683395 3.113876 2.564738 3.127737 3.616363 32 H 3.131471 4.458967 5.220925 6.634595 7.640521 33 H 1.081069 2.860234 3.594271 4.874961 5.921370 34 H 4.394279 2.661276 1.923745 2.476278 3.072548 35 H 4.912052 2.737924 2.169051 1.093480 2.154571 36 H 8.130973 5.747372 5.877873 4.951785 5.672248 37 H 8.619797 6.563971 6.821773 6.313126 7.047507 38 H 10.096185 8.353187 8.558804 8.276122 8.864130 39 H 8.632728 7.298010 6.942257 7.075432 7.214476 40 H 6.856715 5.154887 4.629057 4.613514 4.790575 41 H 4.029722 3.826515 2.725394 3.862851 3.818091 42 H 5.547658 6.136990 5.438046 6.176699 6.058999 43 H 5.024641 5.080455 4.701003 5.099556 5.348804 44 H 2.722205 1.091211 2.189402 2.814671 4.226144 45 H 3.300998 1.091336 2.177555 2.731171 4.177300 46 H 6.082133 4.225620 2.786888 2.169895 1.092406 47 H 6.849156 4.711693 3.515118 2.171810 1.093040 48 H 5.881388 4.241644 2.830941 2.174930 1.092708 16 17 18 19 20 16 C 0.000000 17 C 2.433321 0.000000 18 C 2.229695 1.371871 0.000000 19 C 7.740755 6.611450 5.699879 0.000000 20 C 3.597256 2.535839 1.469538 4.230437 0.000000 21 C 4.722832 3.029003 2.502969 3.717952 1.403073 22 C 5.979349 4.406670 3.774514 2.452439 2.424829 23 C 6.327856 5.207201 4.270654 1.429236 2.801202 24 C 5.545033 4.944349 3.764555 2.452855 2.425106 25 C 4.161399 3.763888 2.486768 3.718974 1.402459 26 C 3.865337 6.248180 5.757878 10.295885 6.765828 27 C 4.872881 7.237980 6.553766 10.527721 7.370425 28 C 6.127709 8.531068 7.906742 11.862528 8.750318 29 C 6.579261 8.992340 8.555218 12.914391 9.549920 30 C 5.874879 8.222856 7.968385 12.735881 9.099138 31 C 4.533498 6.861070 6.616160 11.495569 7.771083 32 H 6.766654 7.938119 7.054425 8.902596 7.150106 33 H 5.732908 7.627686 7.224647 11.299223 8.088715 34 H 2.431061 4.181524 3.166408 7.104312 3.778835 35 H 2.119283 4.263773 4.332874 9.803784 5.702935 36 H 3.492116 1.080562 2.215685 6.607516 2.940389 37 H 4.829220 2.742005 2.729825 4.583341 2.163138 38 H 6.866914 5.070018 4.648529 2.674751 3.408171 39 H 6.187048 5.883377 4.634019 2.675892 3.408471 40 H 3.783200 4.034597 2.687246 4.593216 2.152228 41 H 4.889327 7.133891 6.273795 9.762181 6.903704 42 H 7.643480 10.059037 9.631592 13.931787 10.620128 43 H 6.520708 8.784629 8.671308 13.631086 9.876852 44 H 3.383725 5.143327 5.012081 9.889184 6.133637 45 H 2.554147 3.924895 3.538967 8.136065 4.485791 46 H 2.767144 4.797976 4.189083 8.574516 5.085192 47 H 2.690779 4.482561 4.395141 9.433943 5.581217 48 H 3.436310 5.707170 5.403770 10.242327 6.526815 21 22 23 24 25 21 C 0.000000 22 C 1.385203 0.000000 23 C 2.411816 1.402741 0.000000 24 C 2.790073 2.427806 1.401745 0.000000 25 C 2.415414 2.790016 2.411793 1.386223 0.000000 26 C 8.038715 9.080454 9.035662 7.927223 6.716367 27 C 8.702542 9.610729 9.366148 8.144269 7.059314 28 C 10.085838 10.994173 10.725081 9.481172 8.420625 29 C 10.849309 11.857322 11.714445 10.524965 9.383024 30 C 10.333163 11.441171 11.461185 10.366237 9.135292 31 C 8.979333 10.111183 10.192692 9.150217 7.887609 32 H 7.922823 8.373483 8.107635 7.346565 6.837453 33 H 9.103562 10.068846 10.130469 9.229318 8.171948 34 H 5.108971 6.003741 5.850933 4.734176 3.541316 35 H 6.804337 8.074433 8.403727 7.546529 6.171363 36 H 2.932345 4.252800 5.275535 5.288167 4.291231 37 H 1.085076 2.133078 3.389864 3.874911 3.403885 38 H 2.147335 1.084662 2.159171 3.410175 3.874649 39 H 3.874843 3.410468 2.158384 1.084778 2.148391 40 H 3.397309 3.874184 3.395171 2.143039 1.084191 41 H 8.253289 9.046858 8.671142 7.397518 6.413862 42 H 11.926513 12.923487 12.751656 11.541532 10.421493 43 H 11.064680 12.224888 12.327786 11.278518 10.014883 44 H 7.098104 8.256957 8.570620 7.793868 6.557328 45 H 5.426004 6.527680 6.827924 6.109296 4.918563 46 H 6.442097 7.429287 7.308235 6.150784 4.920436 47 H 6.779019 7.935143 8.090051 7.124715 5.812745 48 H 7.832579 8.935469 8.935622 7.822568 6.540387 26 27 28 29 30 26 C 0.000000 27 C 1.395911 0.000000 28 C 2.410304 1.386701 0.000000 29 C 2.829280 2.430473 1.386428 0.000000 30 C 2.445868 2.787276 2.383030 1.391386 0.000000 31 C 1.396728 2.380961 2.724299 2.396730 1.385629 32 H 5.638284 5.629420 6.454807 7.218821 7.226490 33 H 3.163241 3.683948 4.097670 4.094858 3.621591 34 H 3.196218 3.611382 4.996520 5.879397 5.636228 35 H 2.765114 4.043006 5.001113 5.058359 4.105299 36 H 7.302316 8.314190 9.602142 10.032832 9.218693 37 H 8.341804 9.146915 10.517384 11.167283 10.526685 38 H 10.058673 10.634541 12.020282 12.854098 12.391845 39 H 8.150253 8.182483 9.464982 10.601093 10.584242 40 H 5.897468 6.123894 7.462347 8.473567 8.317774 41 H 2.147496 1.082750 2.148322 3.405875 3.869937 42 H 3.913246 3.406977 2.148860 1.084163 2.164793 43 H 3.413056 3.871190 3.380956 2.164689 1.084449 44 H 2.742015 3.991975 4.931937 4.989360 4.054723 45 H 3.462761 4.491334 5.717432 6.141308 5.436166 46 H 3.324126 3.653949 4.733632 5.438516 5.221745 47 H 4.007964 4.727079 5.638554 5.959000 5.404781 48 H 2.666615 3.192122 3.927457 4.234303 3.845798 31 32 33 34 35 31 C 0.000000 32 H 6.485877 0.000000 33 H 3.118423 4.162490 0.000000 34 H 4.435592 5.020110 4.971538 0.000000 35 H 2.833864 7.123858 4.783823 3.479599 0.000000 36 H 7.858932 8.741189 8.550641 5.223977 5.207010 37 H 9.149362 8.377516 9.278935 5.637160 6.817710 38 H 11.045740 9.127336 10.908429 7.027142 8.943017 39 H 9.445601 7.402189 9.505410 5.022513 8.084623 40 H 7.129638 6.475870 7.585957 2.757323 5.630155 41 H 3.369531 5.288570 4.240782 3.171403 4.523045 42 H 3.390734 8.002087 4.862021 6.933425 6.065336 43 H 2.136356 8.015601 4.126202 6.557514 4.577490 44 H 2.809100 5.155181 2.682100 3.643058 2.561365 45 H 4.107631 4.597734 3.789301 2.556657 3.021121 46 H 4.247832 7.419807 6.259209 2.651604 3.062893 47 H 4.427762 8.597276 6.840040 3.881777 2.513498 48 H 3.064319 7.889435 5.745005 3.746691 2.475770 36 37 38 39 40 36 H 0.000000 37 H 2.312868 0.000000 38 H 4.712844 2.457188 0.000000 39 H 6.302138 4.959649 4.305822 0.000000 40 H 4.763129 4.300683 4.958828 2.472909 0.000000 41 H 8.210927 8.808436 10.092382 7.334074 5.433697 42 H 11.095616 12.250392 13.925607 11.576173 9.491742 43 H 9.731317 11.175113 13.144399 11.548654 9.238901 44 H 6.034502 7.109539 9.064472 8.308923 6.115127 45 H 4.830497 5.527222 7.346031 6.681090 4.607102 46 H 5.808965 6.878076 8.454569 6.377226 4.041245 47 H 5.372687 6.965347 8.864410 7.543118 5.155852 48 H 6.703279 8.112590 9.924791 8.087700 5.702730 41 42 43 44 45 41 H 0.000000 42 H 4.291290 0.000000 43 H 4.953930 2.522943 0.000000 44 H 4.477062 5.989585 4.533651 0.000000 45 H 4.567108 7.200579 6.087151 1.772235 0.000000 46 H 3.494829 6.393028 6.056471 4.767275 4.408127 47 H 4.896583 6.872472 5.984040 4.909722 4.823198 48 H 3.556777 5.130748 4.542091 4.415797 4.737552 46 47 48 46 H 0.000000 47 H 1.775401 0.000000 48 H 1.774650 1.771091 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2295882 0.0722157 0.0655256 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2351514272 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-53453.chk" B after Tr= -0.000011 -0.000007 0.000010 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40649283. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 228. Iteration 1 A*A^-1 deviation from orthogonality is 2.54D-15 for 3015 2545. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 228. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2432 565. Error on total polarization charges = 0.00935 SCF Done: E(RAPF) = -1794.20712089 A.U. after 3 cycles NFock= 3 Conv=0.59D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000019 0.000000266 -0.000000062 2 9 0.000000407 0.000000731 0.000000507 3 9 0.000000048 0.000000686 0.000000025 4 8 -0.000000015 -0.000000036 0.000000077 5 7 0.000000188 0.000000086 0.000000378 6 7 0.000000510 -0.000000399 0.000000386 7 7 0.000000530 -0.000000222 0.000000748 8 7 -0.000000201 0.000000015 -0.000000263 9 7 -0.000000501 -0.000001632 -0.000000912 10 6 0.000000499 -0.000000319 0.000000512 11 6 0.000000622 0.000000015 0.000000626 12 6 0.000000146 -0.000000045 0.000000337 13 6 0.000000051 0.000000396 -0.000000031 14 6 -0.000000017 0.000000518 0.000000037 15 6 -0.000000203 0.000000595 -0.000000230 16 6 -0.000000049 0.000000173 -0.000000150 17 6 -0.000000169 -0.000000105 -0.000000132 18 6 -0.000000189 -0.000000309 -0.000000135 19 6 -0.000000280 -0.000001463 -0.000000658 20 6 -0.000000197 -0.000000555 -0.000000312 21 6 -0.000000170 -0.000000755 -0.000000353 22 6 -0.000000166 -0.000001066 -0.000000523 23 6 -0.000000454 -0.000001063 -0.000000689 24 6 -0.000000367 -0.000000928 -0.000000591 25 6 -0.000000246 -0.000000670 -0.000000475 26 6 0.000000035 0.000000561 0.000000087 27 6 -0.000000082 0.000000565 0.000000163 28 6 0.000000049 0.000000639 0.000000388 29 6 0.000000164 0.000001001 0.000000216 30 6 0.000000158 0.000001019 0.000000458 31 6 0.000000182 0.000000672 0.000000672 32 1 0.000000463 -0.000000623 0.000000505 33 1 0.000000518 0.000000276 0.000000719 34 1 -0.000000075 -0.000000035 -0.000000104 35 1 0.000000024 0.000000607 0.000000112 36 1 -0.000000087 -0.000000200 -0.000000149 37 1 -0.000000125 -0.000000675 -0.000000281 38 1 -0.000000206 -0.000001201 -0.000000509 39 1 -0.000000438 -0.000000986 -0.000000705 40 1 -0.000000341 -0.000000466 -0.000000517 41 1 -0.000000082 0.000000359 -0.000000079 42 1 0.000000156 0.000001152 0.000000363 43 1 0.000000259 0.000001203 0.000000561 44 1 0.000000344 0.000000339 0.000000428 45 1 0.000000240 -0.000000053 0.000000316 46 1 -0.000000368 0.000000451 -0.000000352 47 1 -0.000000349 0.000000696 -0.000000283 48 1 -0.000000233 0.000000790 -0.000000127 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001632 RMS 0.000000500 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000434 RMS 0.000000064 Search for a local minimum. Step number 236 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 236 DE= 2.00D-11 DEPred=-9.70D-12 R=-2.06D+00 Trust test=-2.06D+00 RLast= 6.07D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 -1 0 -1 0 0 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 ITU= -1 0 -1 0 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 ITU= 0 -1 0 -1 0 -1 -1 0 0 -1 -1 -1 0 0 -1 0 -1 -1 -1 0 ITU= -1 0 0 0 -1 -1 0 -1 -1 0 0 -1 0 0 -1 -1 -1 -1 0 0 ITU= -1 0 -1 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 Eigenvalues --- 0.00222 0.00286 0.00302 0.00402 0.00504 Eigenvalues --- 0.00813 0.00948 0.01268 0.01473 0.01637 Eigenvalues --- 0.01795 0.01929 0.02049 0.02068 0.02079 Eigenvalues --- 0.02129 0.02143 0.02154 0.02175 0.02186 Eigenvalues --- 0.02195 0.02202 0.02213 0.02229 0.02234 Eigenvalues --- 0.02255 0.02268 0.02290 0.02305 0.02413 Eigenvalues --- 0.02476 0.02502 0.03123 0.04586 0.04694 Eigenvalues --- 0.04884 0.05088 0.05497 0.05563 0.05582 Eigenvalues --- 0.05801 0.06104 0.06284 0.06627 0.07318 Eigenvalues --- 0.07400 0.08459 0.08638 0.09900 0.12600 Eigenvalues --- 0.15078 0.15507 0.15784 0.15944 0.15959 Eigenvalues --- 0.15994 0.16001 0.16002 0.16011 0.16021 Eigenvalues --- 0.16026 0.16121 0.16191 0.16967 0.18637 Eigenvalues --- 0.19119 0.19349 0.20690 0.21998 0.22062 Eigenvalues --- 0.22355 0.22818 0.23015 0.23409 0.23760 Eigenvalues --- 0.23982 0.24477 0.24678 0.24852 0.24981 Eigenvalues --- 0.25087 0.25173 0.25808 0.26404 0.26583 Eigenvalues --- 0.27226 0.28521 0.29405 0.30088 0.31096 Eigenvalues --- 0.32188 0.33623 0.34445 0.34502 0.34532 Eigenvalues --- 0.34671 0.34741 0.34816 0.34997 0.35354 Eigenvalues --- 0.35415 0.35439 0.35466 0.35496 0.35577 Eigenvalues --- 0.35686 0.35982 0.36126 0.36543 0.37110 Eigenvalues --- 0.39627 0.40892 0.41299 0.42137 0.42340 Eigenvalues --- 0.42872 0.44216 0.45320 0.45568 0.46570 Eigenvalues --- 0.46785 0.46879 0.47225 0.47366 0.47549 Eigenvalues --- 0.47935 0.48504 0.49181 0.51298 0.51475 Eigenvalues --- 0.52637 0.53756 0.54057 0.56218 0.59269 Eigenvalues --- 0.65091 0.67583 1.26679 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 236 235 234 233 232 231 230 229 228 227 RFO step: Lambda=-5.12274464D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.21648122D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002159 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28399 -0.00000 0.00000 0.00000 0.00000 3.28399 R2 3.24078 0.00000 0.00000 0.00000 0.00000 3.24078 R3 2.56040 -0.00000 0.00000 -0.00000 -0.00000 2.56039 R4 2.54003 0.00000 0.00000 0.00000 0.00000 2.54003 R5 2.65202 0.00000 0.00000 0.00000 0.00000 2.65202 R6 1.84701 -0.00000 0.00000 0.00000 0.00000 1.84701 R7 2.55187 0.00000 0.00000 0.00000 0.00000 2.55187 R8 2.54375 -0.00000 0.00000 -0.00000 -0.00000 2.54375 R9 2.73198 0.00000 0.00000 0.00000 0.00000 2.73198 R10 2.49770 0.00000 0.00000 -0.00000 -0.00000 2.49770 R11 2.56659 -0.00000 0.00000 -0.00000 -0.00000 2.56659 R12 2.49785 -0.00000 0.00000 0.00000 0.00000 2.49785 R13 2.46561 -0.00000 0.00000 -0.00000 -0.00000 2.46561 R14 2.60519 0.00000 0.00000 0.00000 0.00000 2.60519 R15 2.19787 -0.00000 0.00000 -0.00000 -0.00000 2.19787 R16 2.04441 -0.00000 0.00000 -0.00000 -0.00000 2.04441 R17 2.04293 0.00000 0.00000 0.00000 0.00000 2.04293 R18 2.93706 -0.00000 0.00000 -0.00000 -0.00000 2.93706 R19 2.06209 0.00000 0.00000 0.00000 0.00000 2.06209 R20 2.06233 0.00000 0.00000 0.00000 0.00000 2.06233 R21 2.95973 -0.00000 0.00000 -0.00000 -0.00000 2.95973 R22 2.88182 -0.00000 0.00000 -0.00000 -0.00000 2.88182 R23 2.89967 -0.00000 0.00000 -0.00000 -0.00000 2.89967 R24 2.84265 0.00000 0.00000 -0.00000 -0.00000 2.84265 R25 2.06638 0.00000 0.00000 0.00000 0.00000 2.06638 R26 2.06435 -0.00000 0.00000 -0.00000 -0.00000 2.06435 R27 2.06555 0.00000 0.00000 0.00000 0.00000 2.06555 R28 2.06492 -0.00000 0.00000 -0.00000 -0.00000 2.06492 R29 2.59246 0.00000 0.00000 -0.00000 -0.00000 2.59246 R30 2.04197 0.00000 0.00000 0.00000 0.00000 2.04197 R31 2.77702 0.00000 0.00000 0.00000 0.00000 2.77702 R32 2.70086 0.00000 0.00000 0.00000 0.00000 2.70086 R33 2.65142 0.00000 0.00000 -0.00000 -0.00000 2.65142 R34 2.65026 0.00000 0.00000 0.00000 0.00000 2.65026 R35 2.61765 0.00000 0.00000 0.00000 0.00000 2.61765 R36 2.05050 0.00000 0.00000 0.00000 0.00000 2.05050 R37 2.65080 -0.00000 0.00000 -0.00000 -0.00000 2.65080 R38 2.04971 -0.00000 0.00000 -0.00000 -0.00000 2.04971 R39 2.64891 -0.00000 0.00000 0.00000 0.00000 2.64891 R40 2.61958 -0.00000 0.00000 -0.00000 -0.00000 2.61958 R41 2.04993 -0.00000 0.00000 -0.00000 -0.00000 2.04993 R42 2.04882 0.00000 0.00000 0.00000 0.00000 2.04882 R43 2.63789 -0.00000 0.00000 -0.00000 -0.00000 2.63789 R44 2.63943 -0.00000 0.00000 -0.00000 -0.00000 2.63943 R45 2.62049 -0.00000 0.00000 -0.00000 -0.00000 2.62049 R46 2.04610 -0.00000 0.00000 -0.00000 -0.00000 2.04610 R47 2.61997 0.00000 0.00000 0.00000 0.00000 2.61997 R48 2.62934 0.00000 0.00000 0.00000 0.00000 2.62934 R49 2.04877 0.00000 0.00000 0.00000 0.00000 2.04877 R50 2.61846 0.00000 0.00000 0.00000 0.00000 2.61846 R51 2.04931 0.00000 0.00000 0.00000 0.00000 2.04931 A1 1.56409 0.00000 0.00000 0.00000 0.00000 1.56409 A2 1.85758 -0.00000 0.00000 0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000139 0.000006 NO RMS Displacement 0.000022 0.000004 NO Predicted change in Energy=-1.064551D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965000 7.977812 6.696178 2 9 0 -2.000557 10.814026 2.790446 3 9 0 2.384596 9.355885 -0.047432 4 8 0 1.084290 8.430112 4.473325 5 7 0 1.112227 11.209736 5.093616 6 7 0 2.117102 10.937285 5.953592 7 7 0 2.694587 12.634684 4.573030 8 7 0 -0.488041 7.380426 6.491697 9 7 0 3.764717 4.202450 11.976110 10 6 0 3.038843 11.816512 5.601010 11 6 0 1.474410 12.219253 4.280182 12 6 0 -0.110573 10.438701 5.111381 13 6 0 -0.053996 9.196426 4.179092 14 6 0 -1.351647 8.342113 4.377329 15 6 0 -1.365895 7.116373 3.454367 16 6 0 -1.473547 7.894169 5.808169 17 6 0 -2.183206 7.277927 8.052648 18 6 0 -0.863211 7.031638 7.771602 19 6 0 2.980863 4.684891 11.265096 20 6 0 0.124513 6.436283 8.682369 21 6 0 -0.109826 6.366593 10.063977 22 6 0 0.820475 5.791129 10.913783 23 6 0 2.016709 5.277013 10.391874 24 6 0 2.266411 5.348552 9.014405 25 6 0 1.326431 5.923402 8.173217 26 6 0 0.067776 9.647529 2.727444 27 6 0 1.184460 9.289987 1.969984 28 6 0 1.297015 9.716453 0.655298 29 6 0 0.330565 10.498860 0.042113 30 6 0 -0.788113 10.862851 0.785096 31 6 0 -0.898400 10.436315 2.098820 32 1 0 3.991801 11.872407 6.110085 33 1 0 0.826372 12.616678 3.511540 34 1 0 0.907650 7.989448 5.327674 35 1 0 -2.211409 8.975222 4.141362 36 1 0 -2.733398 7.070033 8.959115 37 1 0 -1.019805 6.781014 10.485384 38 1 0 0.631594 5.744566 11.980857 39 1 0 3.191736 4.951459 8.610879 40 1 0 1.515236 5.972301 7.106712 41 1 0 1.959313 8.679508 2.416376 42 1 0 0.452551 10.813420 -0.988217 43 1 0 -1.576573 11.472904 0.358251 44 1 0 -0.940316 11.089422 4.830613 45 1 0 -0.256504 10.114576 6.143205 46 1 0 -0.483913 6.497373 3.634080 47 1 0 -2.259240 6.513434 3.636406 48 1 0 -1.368432 7.423862 2.405819 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.922297 0.000000 3 F 8.717427 5.423033 0.000000 4 O 4.641379 4.246341 4.794277 0.000000 5 N 5.444016 3.892377 5.611244 2.848131 0.000000 6 N 5.927703 5.193823 6.211656 3.089305 1.350393 7 N 7.630540 5.341983 5.674089 4.503490 2.192111 8 N 2.556170 5.270348 7.410445 2.765482 4.379395 9 N 9.349872 12.701486 13.154018 9.019401 10.173813 10 C 7.209795 5.856602 6.195774 4.069355 2.082660 11 C 6.598123 4.033530 5.268355 3.814065 1.346097 12 C 4.088436 3.016562 5.831956 2.422652 1.445700 13 C 4.036668 2.886878 4.882178 1.403391 2.499969 14 C 2.848277 3.008262 5.879265 2.439416 3.847987 15 C 3.715985 3.810017 5.598589 2.961013 5.058048 16 C 1.737811 4.232016 7.163096 2.934549 4.264950 17 C 1.714949 6.342565 9.528589 4.981527 5.922403 18 C 2.543481 6.357038 8.779959 4.077637 5.341392 19 C 8.189726 11.584495 12.253449 7.984473 9.173470 20 C 3.983259 7.641682 9.478474 4.755268 6.053146 21 C 4.700012 8.732627 10.835063 6.077780 7.046554 22 C 6.074503 9.958731 11.631947 6.965151 7.957434 23 C 6.765346 10.226371 11.213905 6.770573 8.005425 24 C 6.297209 9.317515 9.909066 5.613807 7.145502 25 C 4.981829 7.997579 8.971105 4.475648 6.121695 26 C 5.266549 2.375433 3.626658 2.358709 3.021611 27 C 6.424697 3.624939 2.348326 2.648799 3.667115 28 C 7.594726 4.078909 1.344125 4.034508 4.686438 29 C 7.841748 3.617567 2.352329 4.948077 5.160816 30 C 6.928433 2.343892 3.609727 4.798661 4.721754 31 C 5.608099 1.354903 4.068389 3.687029 3.689119 32 H 7.994276 6.931704 6.843319 4.793954 3.124786 33 H 6.784947 3.429439 5.072190 4.303358 2.136391 34 H 4.107354 4.782618 5.739363 0.977393 3.235257 35 H 2.844260 2.291426 6.230101 3.356930 4.116600 36 H 2.449201 7.253070 10.608339 6.045400 6.846024 37 H 4.424272 8.742947 11.364863 6.579634 7.295909 38 H 6.771315 10.820873 12.680473 7.986246 8.805293 39 H 7.122520 9.757410 9.747656 5.801871 7.474057 40 H 4.925761 7.377890 7.961546 3.627848 5.625451 41 H 6.561855 4.514052 2.590116 2.249201 3.779844 42 H 8.875261 4.505112 2.596590 5.992303 6.130329 43 H 7.369716 2.555280 4.509679 5.768242 5.451842 44 H 4.154732 2.315650 6.152683 3.361341 2.072819 45 H 3.493922 3.843429 6.773109 2.724637 2.043143 46 H 4.209981 4.652465 5.472930 2.626609 5.185005 47 H 3.464780 4.390633 6.573842 3.943765 5.962004 48 H 4.611190 3.469976 4.882250 3.361989 5.264101 6 7 8 9 10 6 N 0.000000 7 N 2.262875 0.000000 8 N 4.441573 6.435653 0.000000 9 N 9.183864 11.271794 7.633103 0.000000 10 C 1.321727 1.358182 5.736819 9.957044 0.000000 11 C 2.203814 1.321808 5.670649 11.346451 2.086681 12 C 2.433195 3.602928 3.376507 10.051527 3.472307 13 C 3.300470 4.419448 2.972271 10.015780 4.295620 14 C 4.609961 5.902244 2.478146 10.052634 5.731077 15 C 5.742539 6.941951 3.172652 10.365048 6.789779 16 C 4.708977 6.432060 1.304747 8.894475 5.982420 17 C 6.024083 8.037129 2.306655 7.760792 7.340236 18 C 5.238464 7.367695 1.378609 6.862937 6.544656 19 C 8.249278 10.395427 6.487260 1.163064 9.107428 20 C 5.628112 7.868425 2.462858 5.393498 6.850909 21 C 6.538019 8.792280 3.732571 4.832375 7.715815 22 C 7.264135 9.515865 4.877799 3.510128 8.333784 23 C 7.193546 9.404988 5.090138 2.592299 8.170813 24 C 6.373759 8.543820 4.252009 3.511433 7.354075 25 C 5.539938 7.737862 2.871017 4.834140 6.654123 26 C 4.033762 4.385136 4.429254 11.351391 4.667880 27 C 4.410503 4.499259 5.185516 11.517956 4.796500 28 C 5.498626 5.081132 6.535059 12.831779 5.648387 29 C 6.191084 5.538913 7.210540 13.923306 6.322366 30 C 5.929516 5.442154 6.691982 13.795941 6.224796 31 C 4.919704 4.885089 5.366956 12.576429 5.447215 32 H 2.100819 2.150900 6.355510 9.658677 1.081856 33 H 3.232641 2.148794 6.166632 12.291544 3.146614 34 H 3.247197 5.033969 1.916719 8.167367 4.388976 35 H 5.086243 6.135699 3.322265 10.948822 6.145620 36 H 6.893196 8.925587 3.350540 7.716915 8.192966 37 H 6.903036 9.111426 4.073279 5.635858 8.104688 38 H 8.093145 10.324997 5.836138 3.492077 9.130489 39 H 6.636726 8.693867 4.891991 3.494868 7.497442 40 H 5.132543 7.224802 2.524714 5.648324 6.224413 41 H 4.199327 4.564559 4.928022 10.709437 4.598703 42 H 7.139663 6.266674 8.283675 14.924783 7.149336 43 H 6.725917 6.112030 7.453350 14.709300 6.993329 44 H 3.260679 3.958119 4.089059 10.982979 4.117751 45 H 2.519287 4.186327 2.765978 9.227471 3.748316 46 H 5.644310 6.975033 2.990949 9.638827 6.676216 47 H 6.640193 7.930156 3.470087 10.544162 7.749321 48 H 6.089317 6.953962 4.179877 11.327717 6.994904 11 12 13 14 15 11 C 0.000000 12 C 2.524565 0.000000 13 C 3.388765 1.554223 0.000000 14 C 4.798776 2.544559 1.566221 0.000000 15 C 5.898194 3.919106 2.563772 1.534438 0.000000 16 C 5.452665 2.969488 2.522874 1.504266 2.481318 17 C 7.212929 4.789295 4.818569 3.915603 4.673144 18 C 6.675765 4.387633 4.271682 3.671104 4.347227 19 C 10.383884 8.973935 8.931728 8.921168 9.263579 20 C 7.392172 5.369037 5.284861 4.934025 5.478671 21 C 8.379482 6.411729 6.530156 6.146768 6.769551 22 C 9.260296 7.492305 7.597158 7.345125 7.885389 23 C 9.265073 7.684527 7.632057 7.544231 7.934372 24 C 8.381329 6.840560 6.600809 6.599563 6.872617 25 C 7.403740 5.641608 5.345213 5.237464 5.562314 26 C 3.317134 2.518117 1.524993 2.537911 2.998430 27 C 3.741882 3.586785 2.534302 3.622929 3.665011 28 C 4.408544 4.728595 3.809564 4.770506 4.656855 29 C 4.714803 5.088782 4.354173 5.125963 5.095359 30 C 4.378865 4.399512 3.851637 4.424458 4.636264 31 C 3.683400 3.113872 2.564736 3.127734 3.616362 32 H 3.131471 4.458968 5.220927 6.634596 7.640524 33 H 1.081069 2.860235 3.594273 4.874963 5.921373 34 H 4.394281 2.661277 1.923746 2.476277 3.072547 35 H 4.912053 2.737922 2.169051 1.093480 2.154570 36 H 8.130961 5.747364 5.877870 4.951786 5.672253 37 H 8.619750 6.563938 6.821753 6.313120 7.047512 38 H 10.096153 8.353168 8.558791 8.276118 8.864132 39 H 8.632785 7.298051 6.942280 7.075437 7.214462 40 H 6.856775 5.154933 4.629086 4.613520 4.790558 41 H 4.029727 3.826517 2.725396 3.862853 3.818093 42 H 5.547665 6.136988 5.438046 6.176696 6.058999 43 H 5.024647 5.080450 4.701002 5.099552 5.348802 44 H 2.722204 1.091212 2.189401 2.814670 4.226144 45 H 3.300997 1.091336 2.177555 2.731169 4.177298 46 H 6.082137 4.225620 2.786890 2.169896 1.092406 47 H 6.849157 4.711692 3.515118 2.171809 1.093040 48 H 5.881391 4.241642 2.830940 2.174930 1.092708 16 17 18 19 20 16 C 0.000000 17 C 2.433321 0.000000 18 C 2.229695 1.371871 0.000000 19 C 7.740754 6.611449 5.699879 0.000000 20 C 3.597256 2.535839 1.469538 4.230436 0.000000 21 C 4.722830 3.029006 2.502969 3.717952 1.403073 22 C 5.979348 4.406672 3.774514 2.452439 2.424829 23 C 6.327855 5.207199 4.270653 1.429236 2.801201 24 C 5.545034 4.944346 3.764555 2.452855 2.425106 25 C 4.161400 3.763884 2.486768 3.718974 1.402459 26 C 3.865335 6.248178 5.757878 10.295890 6.765829 27 C 4.872882 7.237980 6.553768 10.527729 7.370429 28 C 6.127708 8.531068 7.906743 11.862536 8.750322 29 C 6.579259 8.992337 8.555217 12.914398 9.549922 30 C 5.874875 8.222851 7.968382 12.735885 9.099138 31 C 4.533494 6.861064 6.616156 11.495572 7.771082 32 H 6.766651 7.938104 7.054419 8.902612 7.150104 33 H 5.732908 7.627679 7.224646 11.299235 8.088718 34 H 2.431060 4.181523 3.166407 7.104315 3.778836 35 H 2.119283 4.263773 4.332874 9.803785 5.702936 36 H 3.492117 1.080562 2.215685 6.607512 2.940388 37 H 4.829216 2.742012 2.729825 4.583342 2.163138 38 H 6.866912 5.070022 4.648529 2.674750 3.408171 39 H 6.187050 5.883373 4.634019 2.675892 3.408471 40 H 3.783202 4.034591 2.687245 4.593217 2.152228 41 H 4.889330 7.133895 6.273800 9.762191 6.903710 42 H 7.643478 10.059034 9.631591 13.931795 10.620130 43 H 6.520703 8.784621 8.671304 13.631089 9.876850 44 H 3.383725 5.143323 5.012083 9.889197 6.133643 45 H 2.554144 3.924886 3.538966 8.136079 4.485796 46 H 2.767143 4.797979 4.189081 8.574507 5.085188 47 H 2.690780 4.482569 4.395142 9.433936 5.581216 48 H 3.436310 5.707174 5.403769 10.242320 6.526812 21 22 23 24 25 21 C 0.000000 22 C 1.385203 0.000000 23 C 2.411816 1.402741 0.000000 24 C 2.790074 2.427806 1.401745 0.000000 25 C 2.415414 2.790016 2.411793 1.386223 0.000000 26 C 8.038706 9.080447 9.035665 7.927237 6.716381 27 C 8.702536 9.610725 9.366154 8.144286 7.059331 28 C 10.085831 10.994169 10.725087 9.481190 8.420641 29 C 10.849301 11.857316 11.714450 10.524980 9.383039 30 C 10.333153 11.441163 11.461187 10.366250 9.135304 31 C 8.979321 10.111174 10.192694 9.150228 7.887620 32 H 7.922789 8.373456 8.107646 7.346613 6.837497 33 H 9.103541 10.068831 10.130479 9.229350 8.171979 34 H 5.108961 6.003734 5.850936 4.734190 3.541333 35 H 6.804334 8.074432 8.403728 7.546533 6.171367 36 H 2.932350 4.252803 5.275532 5.288161 4.291225 37 H 1.085076 2.133079 3.389865 3.874912 3.403885 38 H 2.147336 1.084662 2.159171 3.410175 3.874649 39 H 3.874844 3.410468 2.158383 1.084778 2.148391 40 H 3.397309 3.874184 3.395172 2.143040 1.084191 41 H 8.253285 9.046856 8.671150 7.397538 6.413882 42 H 11.926506 12.923482 12.751662 11.541548 10.421508 43 H 11.064668 12.224878 12.327787 11.278529 10.014894 44 H 7.098093 8.256951 8.570632 7.793895 6.557355 45 H 5.425988 6.527671 6.827936 6.109327 4.918594 46 H 6.442098 7.429285 7.308227 6.150770 4.920422 47 H 6.779027 7.935148 8.090045 7.124700 5.812730 48 H 7.832579 8.935468 8.935616 7.822558 6.540378 26 27 28 29 30 26 C 0.000000 27 C 1.395910 0.000000 28 C 2.410304 1.386701 0.000000 29 C 2.829280 2.430473 1.386428 0.000000 30 C 2.445868 2.787276 2.383030 1.391386 0.000000 31 C 1.396727 2.380960 2.724299 2.396730 1.385629 32 H 5.638290 5.629431 6.454821 7.218835 7.226499 33 H 3.163245 3.683951 4.097673 4.094863 3.621597 34 H 3.196219 3.611386 4.996523 5.879399 5.636228 35 H 2.765112 4.043004 5.001109 5.058354 4.105294 36 H 7.302314 8.314190 9.602142 10.032829 9.218687 37 H 8.341784 9.146899 10.517368 11.167264 10.526664 38 H 10.058661 10.634531 12.020273 12.854087 12.391831 39 H 8.150277 8.182510 9.465009 10.601118 10.584264 40 H 5.897494 6.123923 7.462375 8.473591 8.317796 41 H 2.147496 1.082750 2.148322 3.405875 3.869937 42 H 3.913246 3.406977 2.148860 1.084163 2.164794 43 H 3.413056 3.871190 3.380956 2.164690 1.084449 44 H 2.742011 3.991972 4.931931 4.989353 4.054714 45 H 3.462761 4.491336 5.717433 6.141307 5.436162 46 H 3.324129 3.653954 4.733637 5.438520 5.221748 47 H 4.007963 4.727079 5.638553 5.958998 5.404777 48 H 2.666614 3.192120 3.927454 4.234301 3.845797 31 32 33 34 35 31 C 0.000000 32 H 6.485882 0.000000 33 H 3.118428 4.162490 0.000000 34 H 4.435591 5.020112 4.971540 0.000000 35 H 2.833860 7.123859 4.783826 3.479599 0.000000 36 H 7.858926 8.741170 8.550632 5.223975 5.207011 37 H 9.149339 8.377452 9.278893 5.637142 6.817703 38 H 11.045725 9.127288 10.908401 7.027130 8.943013 39 H 9.445622 7.402269 9.505462 5.022536 8.084629 40 H 7.129660 6.475947 7.586011 2.757358 5.630162 41 H 3.369530 5.288582 4.240784 3.171409 4.523046 42 H 3.390734 8.002102 4.862025 6.933427 6.065331 43 H 2.136356 8.015609 4.126208 6.557514 4.577484 44 H 2.809092 5.155181 2.682098 3.643059 2.561364 45 H 4.107626 4.597734 3.789300 2.556660 3.021118 46 H 4.247834 7.419812 6.259214 2.651603 3.062893 47 H 4.427759 8.597278 6.840042 3.881777 2.513497 48 H 3.064319 7.889438 5.745008 3.746688 2.475770 36 37 38 39 40 36 H 0.000000 37 H 2.312883 0.000000 38 H 4.712850 2.457190 0.000000 39 H 6.302130 4.959649 4.305822 0.000000 40 H 4.763119 4.300682 4.958828 2.472911 0.000000 41 H 8.210931 8.808423 10.092375 7.334104 5.433731 42 H 11.095613 12.250373 13.925596 11.576198 9.491766 43 H 9.731309 11.175090 13.144384 11.548674 9.238920 44 H 6.034497 7.109510 9.064457 8.308962 6.115169 45 H 4.830486 5.527186 7.346012 6.681134 4.607152 46 H 5.808969 6.878081 8.454571 6.377207 4.041222 47 H 5.372695 6.965364 8.864420 7.543095 5.155824 48 H 6.703284 8.112593 9.924792 8.087687 5.702716 41 42 43 44 45 41 H 0.000000 42 H 4.291289 0.000000 43 H 4.953930 2.522943 0.000000 44 H 4.477061 5.989578 4.533641 0.000000 45 H 4.567113 7.200578 6.087144 1.772236 0.000000 46 H 3.494835 6.393032 6.056473 4.767275 4.408127 47 H 4.896585 6.872469 5.984035 4.909721 4.823195 48 H 3.556774 5.130747 4.542091 4.415795 4.737550 46 47 48 46 H 0.000000 47 H 1.775401 0.000000 48 H 1.774650 1.771091 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2295883 0.0722156 0.0655257 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2349255718 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-53453.chk" B after Tr= 0.000011 0.000007 -0.000010 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40649283. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 905. Iteration 1 A*A^-1 deviation from orthogonality is 2.05D-15 for 3611 3445. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 905. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 3151 1517. Error on total polarization charges = 0.00935 SCF Done: E(RAPF) = -1794.20712089 A.U. after 4 cycles NFock= 4 Conv=0.26D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000018 0.000000208 0.000000059 2 9 0.000000115 0.000000888 0.000000422 3 9 -0.000000101 0.000000704 0.000000168 4 8 -0.000000065 0.000000183 -0.000000145 5 7 0.000000487 -0.000000144 0.000000507 6 7 0.000000230 -0.000000319 0.000000460 7 7 0.000000548 -0.000000177 0.000000615 8 7 0.000000029 -0.000000166 -0.000000138 9 7 -0.000000393 -0.000001669 -0.000000823 10 6 0.000000455 -0.000000444 0.000000465 11 6 0.000000431 0.000000115 0.000000620 12 6 0.000000387 0.000000281 0.000000349 13 6 0.000000084 0.000000155 0.000000303 14 6 -0.000000086 0.000000322 0.000000003 15 6 -0.000000313 0.000000624 -0.000000187 16 6 -0.000000284 0.000000262 -0.000000004 17 6 -0.000000056 -0.000000089 -0.000000221 18 6 -0.000000163 -0.000000205 -0.000000230 19 6 -0.000000437 -0.000001406 -0.000000795 20 6 -0.000000212 -0.000000529 -0.000000461 21 6 -0.000000199 -0.000000772 -0.000000406 22 6 -0.000000370 -0.000000999 -0.000000458 23 6 -0.000000238 -0.000001162 -0.000000593 24 6 -0.000000336 -0.000000898 -0.000000684 25 6 -0.000000373 -0.000000564 -0.000000504 26 6 0.000000155 0.000000487 0.000000307 27 6 0.000000108 0.000000444 0.000000073 28 6 0.000000026 0.000000824 -0.000000035 29 6 0.000000120 0.000000929 0.000000498 30 6 0.000000258 0.000000969 0.000000456 31 6 0.000000162 0.000000896 0.000000068 32 1 0.000000518 -0.000000660 0.000000512 33 1 0.000000539 0.000000281 0.000000738 34 1 -0.000000089 -0.000000074 -0.000000120 35 1 0.000000052 0.000000586 0.000000187 36 1 -0.000000147 -0.000000177 -0.000000221 37 1 -0.000000099 -0.000000744 -0.000000272 38 1 -0.000000233 -0.000001220 -0.000000494 39 1 -0.000000401 -0.000000959 -0.000000719 40 1 -0.000000292 -0.000000466 -0.000000455 41 1 -0.000000030 0.000000267 0.000000056 42 1 0.000000154 0.000001125 0.000000456 43 1 0.000000319 0.000001165 0.000000589 44 1 0.000000358 0.000000251 0.000000581 45 1 0.000000250 -0.000000025 0.000000288 46 1 -0.000000296 0.000000433 -0.000000329 47 1 -0.000000313 0.000000689 -0.000000306 48 1 -0.000000239 0.000000782 -0.000000180 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001669 RMS 0.000000500 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000451 RMS 0.000000066 Search for a local minimum. Step number 237 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 237 DE= -3.00D-11 DEPred=-1.06D-11 R= 2.82D+00 Trust test= 2.82D+00 RLast= 6.30D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 0 -1 0 -1 0 0 0 -1 0 -1 -1 0 -1 -1 -1 0 ITU= -1 -1 0 -1 0 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 ITU= 0 0 -1 0 -1 0 -1 -1 0 0 -1 -1 -1 0 0 -1 0 -1 -1 -1 ITU= 0 -1 0 0 0 -1 -1 0 -1 -1 0 0 -1 0 0 -1 -1 -1 -1 0 ITU= 0 -1 0 -1 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 Eigenvalues --- 0.00222 0.00286 0.00302 0.00402 0.00504 Eigenvalues --- 0.00813 0.00948 0.01268 0.01473 0.01637 Eigenvalues --- 0.01795 0.01929 0.02049 0.02068 0.02079 Eigenvalues --- 0.02129 0.02143 0.02154 0.02175 0.02186 Eigenvalues --- 0.02195 0.02202 0.02213 0.02229 0.02234 Eigenvalues --- 0.02255 0.02268 0.02290 0.02305 0.02413 Eigenvalues --- 0.02476 0.02502 0.03123 0.04586 0.04694 Eigenvalues --- 0.04884 0.05088 0.05497 0.05563 0.05582 Eigenvalues --- 0.05801 0.06104 0.06284 0.06627 0.07318 Eigenvalues --- 0.07400 0.08459 0.08638 0.09900 0.12600 Eigenvalues --- 0.15078 0.15507 0.15784 0.15944 0.15959 Eigenvalues --- 0.15994 0.16001 0.16002 0.16011 0.16021 Eigenvalues --- 0.16026 0.16121 0.16191 0.16967 0.18637 Eigenvalues --- 0.19119 0.19349 0.20690 0.21998 0.22062 Eigenvalues --- 0.22355 0.22818 0.23015 0.23409 0.23760 Eigenvalues --- 0.23982 0.24477 0.24678 0.24852 0.24981 Eigenvalues --- 0.25087 0.25173 0.25808 0.26404 0.26583 Eigenvalues --- 0.27226 0.28521 0.29405 0.30088 0.31096 Eigenvalues --- 0.32188 0.33623 0.34445 0.34502 0.34532 Eigenvalues --- 0.34671 0.34741 0.34816 0.34997 0.35354 Eigenvalues --- 0.35415 0.35439 0.35466 0.35496 0.35577 Eigenvalues --- 0.35686 0.35982 0.36126 0.36543 0.37110 Eigenvalues --- 0.39627 0.40892 0.41299 0.42137 0.42340 Eigenvalues --- 0.42872 0.44216 0.45320 0.45568 0.46570 Eigenvalues --- 0.46785 0.46879 0.47225 0.47366 0.47549 Eigenvalues --- 0.47935 0.48504 0.49181 0.51298 0.51475 Eigenvalues --- 0.52637 0.53756 0.54057 0.56218 0.59269 Eigenvalues --- 0.65091 0.67583 1.26679 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 237 236 235 234 233 232 231 230 229 228 RFO step: Lambda=-5.24131028D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.21648126D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002127 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28399 -0.00000 0.00000 -0.00000 -0.00000 3.28399 R2 3.24078 -0.00000 0.00000 -0.00000 -0.00000 3.24078 R3 2.56039 0.00000 0.00000 0.00000 0.00000 2.56040 R4 2.54003 -0.00000 0.00000 -0.00000 -0.00000 2.54003 R5 2.65202 -0.00000 0.00000 -0.00000 -0.00000 2.65202 R6 1.84701 0.00000 0.00000 0.00000 0.00000 1.84701 R7 2.55187 -0.00000 0.00000 -0.00000 -0.00000 2.55187 R8 2.54375 0.00000 0.00000 0.00000 0.00000 2.54375 R9 2.73198 -0.00000 0.00000 -0.00000 -0.00000 2.73198 R10 2.49770 0.00000 0.00000 0.00000 0.00000 2.49770 R11 2.56659 0.00000 0.00000 0.00000 0.00000 2.56659 R12 2.49785 -0.00000 0.00000 -0.00000 -0.00000 2.49785 R13 2.46561 0.00000 0.00000 0.00000 0.00000 2.46561 R14 2.60519 -0.00000 0.00000 0.00000 0.00000 2.60519 R15 2.19787 0.00000 0.00000 0.00000 0.00000 2.19787 R16 2.04441 0.00000 0.00000 0.00000 0.00000 2.04441 R17 2.04293 -0.00000 0.00000 -0.00000 -0.00000 2.04293 R18 2.93706 0.00000 0.00000 0.00000 0.00000 2.93706 R19 2.06209 -0.00000 0.00000 -0.00000 -0.00000 2.06209 R20 2.06233 -0.00000 0.00000 -0.00000 -0.00000 2.06233 R21 2.95973 0.00000 0.00000 0.00000 0.00000 2.95973 R22 2.88182 0.00000 0.00000 0.00000 0.00000 2.88182 R23 2.89967 0.00000 0.00000 0.00000 0.00000 2.89967 R24 2.84265 -0.00000 0.00000 0.00000 0.00000 2.84265 R25 2.06638 -0.00000 0.00000 -0.00000 -0.00000 2.06638 R26 2.06435 0.00000 0.00000 0.00000 0.00000 2.06435 R27 2.06555 -0.00000 0.00000 -0.00000 -0.00000 2.06555 R28 2.06492 0.00000 0.00000 0.00000 0.00000 2.06492 R29 2.59246 -0.00000 0.00000 0.00000 0.00000 2.59246 R30 2.04197 -0.00000 0.00000 -0.00000 -0.00000 2.04197 R31 2.77702 -0.00000 0.00000 -0.00000 -0.00000 2.77702 R32 2.70086 0.00000 0.00000 -0.00000 -0.00000 2.70086 R33 2.65142 0.00000 0.00000 0.00000 0.00000 2.65142 R34 2.65026 -0.00000 0.00000 -0.00000 -0.00000 2.65026 R35 2.61765 -0.00000 0.00000 -0.00000 -0.00000 2.61765 R36 2.05050 -0.00000 0.00000 -0.00000 -0.00000 2.05050 R37 2.65080 0.00000 0.00000 0.00000 0.00000 2.65080 R38 2.04971 0.00000 0.00000 0.00000 0.00000 2.04971 R39 2.64891 0.00000 0.00000 0.00000 0.00000 2.64891 R40 2.61958 0.00000 0.00000 0.00000 0.00000 2.61958 R41 2.04993 0.00000 0.00000 0.00000 0.00000 2.04993 R42 2.04882 -0.00000 0.00000 -0.00000 -0.00000 2.04882 R43 2.63789 0.00000 0.00000 0.00000 0.00000 2.63789 R44 2.63943 0.00000 0.00000 0.00000 0.00000 2.63943 R45 2.62049 0.00000 0.00000 0.00000 0.00000 2.62049 R46 2.04610 0.00000 0.00000 0.00000 0.00000 2.04610 R47 2.61997 -0.00000 0.00000 -0.00000 -0.00000 2.61997 R48 2.62934 -0.00000 0.00000 -0.00000 -0.00000 2.62934 R49 2.04877 -0.00000 0.00000 -0.00000 -0.00000 2.04877 R50 2.61846 -0.00000 0.00000 -0.00000 -0.00000 2.61846 R51 2.04931 -0.00000 0.00000 -0.00000 -0.00000 2.04931 A1 1.56409 -0.00000 0.00000 -0.00000 -0.00000 1.56409 A2 1.85758 -0.00000 0.00000 -0.00000 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0.01275 D103 0.00008 0.00000 0.00000 0.00000 0.00000 0.00008 D104 3.14111 0.00000 0.00000 0.00000 0.00000 3.14111 D105 -0.01083 -0.00000 0.00000 -0.00000 -0.00000 -0.01083 D106 3.12856 -0.00000 0.00000 -0.00000 -0.00000 3.12856 D107 -3.13885 -0.00000 0.00000 -0.00000 -0.00000 -3.13886 D108 0.00054 -0.00000 0.00000 -0.00000 -0.00000 0.00054 D109 3.14109 0.00000 0.00000 -0.00000 -0.00000 3.14109 D110 -0.00063 -0.00000 0.00000 -0.00000 -0.00000 -0.00063 D111 0.00006 0.00000 0.00000 0.00000 0.00000 0.00006 D112 3.14153 -0.00000 0.00000 0.00000 0.00000 3.14153 D113 -3.14116 -0.00000 0.00000 -0.00000 -0.00000 -3.14116 D114 0.00016 -0.00000 0.00000 -0.00000 -0.00000 0.00016 D115 0.00055 -0.00000 0.00000 -0.00000 -0.00000 0.00055 D116 -3.14131 -0.00000 0.00000 -0.00000 -0.00000 -3.14131 D117 0.00006 0.00000 0.00000 0.00000 0.00000 0.00006 D118 -3.14080 0.00000 0.00000 0.00000 0.00000 -3.14080 D119 -3.14126 -0.00000 0.00000 0.00000 0.00000 -3.14126 D120 0.00106 0.00000 0.00000 0.00000 0.00000 0.00106 D121 3.13881 0.00000 0.00000 0.00000 0.00000 3.13882 D122 -0.00061 0.00000 0.00000 0.00000 0.00000 -0.00061 D123 -0.00349 0.00000 0.00000 0.00000 0.00000 -0.00349 D124 3.14026 0.00000 0.00000 0.00000 0.00000 3.14026 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000137 0.000006 NO RMS Displacement 0.000021 0.000004 NO Predicted change in Energy=-1.059112D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965006 7.977806 6.696180 2 9 0 -2.000555 10.814036 2.790445 3 9 0 2.384593 9.355874 -0.047430 4 8 0 1.084285 8.430107 4.473324 5 7 0 1.112234 11.209731 5.093614 6 7 0 2.117112 10.937276 5.953585 7 7 0 2.694599 12.634670 4.573017 8 7 0 -0.488045 7.380430 6.491699 9 7 0 3.764726 4.202469 11.976111 10 6 0 3.038856 11.816497 5.600996 11 6 0 1.474418 12.219245 4.280177 12 6 0 -0.110568 10.438700 5.111384 13 6 0 -0.053999 9.196426 4.179094 14 6 0 -1.351653 8.342117 4.377332 15 6 0 -1.365908 7.116379 3.454369 16 6 0 -1.473553 7.894171 5.808172 17 6 0 -2.183211 7.277920 8.052648 18 6 0 -0.863215 7.031636 7.771603 19 6 0 2.980869 4.684906 11.265097 20 6 0 0.124510 6.436284 8.682369 21 6 0 -0.109844 6.366560 10.063973 22 6 0 0.820459 5.791100 10.913779 23 6 0 2.016713 5.277022 10.391875 24 6 0 2.266430 5.348595 9.014410 25 6 0 1.326446 5.923440 8.173222 26 6 0 0.067773 9.647529 2.727446 27 6 0 1.184456 9.289982 1.969986 28 6 0 1.297013 9.716447 0.655300 29 6 0 0.330568 10.498859 0.042114 30 6 0 -0.788109 10.862855 0.785097 31 6 0 -0.898399 10.436320 2.098821 32 1 0 3.991817 11.872387 6.110066 33 1 0 0.826377 12.616673 3.511538 34 1 0 0.907644 7.989445 5.327673 35 1 0 -2.211413 8.975230 4.141368 36 1 0 -2.733404 7.070023 8.959113 37 1 0 -1.019838 6.780949 10.485377 38 1 0 0.631566 5.744510 11.980850 39 1 0 3.191769 4.951531 8.610887 40 1 0 1.515264 5.972363 7.106721 41 1 0 1.959306 8.679499 2.416379 42 1 0 0.452556 10.813419 -0.988215 43 1 0 -1.576566 11.472911 0.358251 44 1 0 -0.940311 11.089424 4.830623 45 1 0 -0.256494 10.114574 6.143209 46 1 0 -0.483926 6.497377 3.634077 47 1 0 -2.259253 6.513441 3.636410 48 1 0 -1.368447 7.423869 2.405821 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.922309 0.000000 3 F 8.717428 5.423033 0.000000 4 O 4.641381 4.246344 4.794273 0.000000 5 N 5.444028 3.892380 5.611240 2.848131 0.000000 6 N 5.927717 5.193826 6.211647 3.089304 1.350393 7 N 7.630553 5.341980 5.674076 4.503487 2.192111 8 N 2.556170 5.270353 7.410441 2.765481 4.379393 9 N 9.349873 12.701486 13.154006 9.019396 10.173799 10 C 7.209808 5.856602 6.195760 4.069353 2.082660 11 C 6.598133 4.033529 5.268348 3.814063 1.346097 12 C 4.088446 3.016569 5.831955 2.422651 1.445700 13 C 4.036671 2.886882 4.882177 1.403391 2.499969 14 C 2.848277 3.008267 5.879265 2.439416 3.847988 15 C 3.715980 3.810019 5.598588 2.961013 5.058047 16 C 1.737810 4.232023 7.163095 2.934550 4.264953 17 C 1.714949 6.342575 9.528587 4.981528 5.922413 18 C 2.543481 6.357046 8.779955 4.077637 5.341395 19 C 8.189727 11.584496 12.253438 7.984469 9.173458 20 C 3.983259 7.641687 9.478468 4.755267 6.053144 21 C 4.700010 8.732642 10.835067 6.077790 7.046577 22 C 6.074502 9.958743 11.631948 6.965158 7.957450 23 C 6.765347 10.226373 11.213895 6.770570 8.005416 24 C 6.297211 9.317508 9.909046 5.613792 7.145469 25 C 4.981831 7.997572 8.971086 4.475631 6.121662 26 C 5.266553 2.375434 3.626658 2.358708 3.021610 27 C 6.424698 3.624940 2.348326 2.648796 3.667111 28 C 7.594729 4.078909 1.344125 4.034504 4.686435 29 C 7.841754 3.617567 2.352329 4.948074 5.160813 30 C 6.928441 2.343892 3.609727 4.798660 4.721753 31 C 5.608107 1.354903 4.068389 3.687030 3.689119 32 H 7.994291 6.931704 6.843301 4.793951 3.124786 33 H 6.784955 3.429435 5.072188 4.303357 2.136391 34 H 4.107355 4.782621 5.739358 0.977393 3.235256 35 H 2.844261 2.291432 6.230103 3.356930 4.116600 36 H 2.449199 7.253080 10.608337 6.045402 6.846035 37 H 4.424270 8.742973 11.364876 6.579654 7.295954 38 H 6.771313 10.820891 12.680479 7.986259 8.805322 39 H 7.122522 9.757394 9.747626 5.801845 7.474004 40 H 4.925766 7.377874 7.961516 3.627813 5.625393 41 H 6.561853 4.514052 2.590116 2.249195 3.779840 42 H 8.875267 4.505111 2.596590 5.992300 6.130325 43 H 7.369726 2.555279 4.509679 5.768241 5.451841 44 H 4.154739 2.315661 6.152689 3.361341 2.072819 45 H 3.493936 3.843439 6.773106 2.724634 2.043143 46 H 4.209976 4.652465 5.472924 2.626607 5.185003 47 H 3.464771 4.390637 6.573842 3.943764 5.962005 48 H 4.611185 3.469975 4.882253 3.361990 5.264101 6 7 8 9 10 6 N 0.000000 7 N 2.262876 0.000000 8 N 4.441572 6.435651 0.000000 9 N 9.183848 11.271778 7.633103 0.000000 10 C 1.321727 1.358182 5.736818 9.957027 0.000000 11 C 2.203814 1.321808 5.670646 11.346436 2.086681 12 C 2.433194 3.602927 3.376503 10.051514 3.472307 13 C 3.300470 4.419445 2.972269 10.015775 4.295618 14 C 4.609963 5.902242 2.478146 10.052634 5.731077 15 C 5.742540 6.941947 3.172655 10.365054 6.789777 16 C 4.708981 6.432062 1.304747 8.894476 5.982424 17 C 6.024095 8.037140 2.306654 7.760794 7.340249 18 C 5.238469 7.367699 1.378609 6.862937 6.544661 19 C 8.249264 10.395414 6.487260 1.163064 9.107414 20 C 5.628112 7.868425 2.462858 5.393499 6.850910 21 C 6.538047 8.792309 3.732574 4.832375 7.715847 22 C 7.264155 9.515887 4.877801 3.510128 8.333808 23 C 7.193537 9.404978 5.090139 2.592299 8.170804 24 C 6.373720 8.543781 4.252006 3.511433 7.354033 25 C 5.539900 7.737824 2.871014 4.834140 6.654083 26 C 4.033759 4.385129 4.429253 11.351385 4.667874 27 C 4.410498 4.499249 5.185513 11.517948 4.796490 28 C 5.498619 5.081120 6.535057 12.831770 5.648374 29 C 6.191077 5.538900 7.210539 13.923298 6.322354 30 C 5.929513 5.442143 6.691983 13.795936 6.224788 31 C 4.919702 4.885082 5.366958 12.576426 5.447210 32 H 2.100819 2.150900 6.355509 9.658659 1.081856 33 H 3.232641 2.148794 6.166629 12.291530 3.146614 34 H 3.247197 5.033967 1.916718 8.167364 4.388975 35 H 5.086244 6.135697 3.322264 10.948821 6.145619 36 H 6.893210 8.925601 3.350541 7.716919 8.192982 37 H 6.903090 9.111481 4.073285 5.635858 8.104747 38 H 8.093181 10.325037 5.836140 3.492078 9.130531 39 H 6.636662 8.693802 4.891987 3.494869 7.497372 40 H 5.132475 7.224736 2.524708 5.648324 6.224342 41 H 4.199320 4.564550 4.928016 10.709427 4.598693 42 H 7.139656 6.266659 8.283675 14.924774 7.149323 43 H 6.725914 6.112020 7.453353 14.709296 6.993321 44 H 3.260679 3.958120 4.089053 10.982964 4.117751 45 H 2.519286 4.186327 2.765973 9.227456 3.748316 46 H 5.644309 6.975027 2.990953 9.638836 6.676212 47 H 6.640194 7.930153 3.470089 10.544170 7.749320 48 H 6.089317 6.953958 4.179880 11.327725 6.994902 11 12 13 14 15 11 C 0.000000 12 C 2.524565 0.000000 13 C 3.388763 1.554224 0.000000 14 C 4.798775 2.544560 1.566221 0.000000 15 C 5.898191 3.919107 2.563772 1.534438 0.000000 16 C 5.452666 2.969489 2.522874 1.504266 2.481318 17 C 7.212938 4.789301 4.818571 3.915603 4.673141 18 C 6.675768 4.387633 4.271682 3.671104 4.347228 19 C 10.383871 8.973924 8.931723 8.921168 9.263584 20 C 7.392171 5.369034 5.284859 4.934025 5.478673 21 C 8.379506 6.411744 6.530166 6.146772 6.769549 22 C 9.260313 7.492315 7.597164 7.345127 7.885389 23 C 9.265064 7.684518 7.632053 7.544231 7.934377 24 C 8.381294 6.840533 6.600794 6.599560 6.872627 25 C 7.403706 5.641581 5.345197 5.237461 5.562324 26 C 3.317129 2.518118 1.524994 2.537912 2.998430 27 C 3.741877 3.586785 2.534301 3.622929 3.665010 28 C 4.408537 4.728596 3.809564 4.770507 4.656854 29 C 4.714795 5.088784 4.354173 5.125965 5.095359 30 C 4.378859 4.399515 3.851639 4.424462 4.636265 31 C 3.683395 3.113876 2.564738 3.127737 3.616363 32 H 3.131471 4.458967 5.220925 6.634595 7.640521 33 H 1.081069 2.860235 3.594271 4.874961 5.921370 34 H 4.394280 2.661276 1.923745 2.476278 3.072548 35 H 4.912052 2.737924 2.169051 1.093480 2.154571 36 H 8.130972 5.747371 5.877872 4.951785 5.672248 37 H 8.619797 6.563971 6.821773 6.313126 7.047507 38 H 10.096185 8.353187 8.558803 8.276122 8.864130 39 H 8.632729 7.298011 6.942257 7.075432 7.214476 40 H 6.856716 5.154887 4.629057 4.613514 4.790574 41 H 4.029722 3.826515 2.725394 3.862851 3.818091 42 H 5.547658 6.136990 5.438046 6.176699 6.059000 43 H 5.024641 5.080455 4.701004 5.099556 5.348804 44 H 2.722205 1.091211 2.189402 2.814671 4.226145 45 H 3.300998 1.091336 2.177555 2.731171 4.177300 46 H 6.082133 4.225620 2.786888 2.169895 1.092406 47 H 6.849156 4.711693 3.515118 2.171810 1.093040 48 H 5.881388 4.241644 2.830941 2.174930 1.092708 16 17 18 19 20 16 C 0.000000 17 C 2.433321 0.000000 18 C 2.229695 1.371871 0.000000 19 C 7.740755 6.611451 5.699880 0.000000 20 C 3.597256 2.535839 1.469538 4.230437 0.000000 21 C 4.722832 3.029003 2.502969 3.717952 1.403073 22 C 5.979349 4.406670 3.774514 2.452440 2.424829 23 C 6.327856 5.207201 4.270654 1.429236 2.801202 24 C 5.545033 4.944349 3.764555 2.452855 2.425106 25 C 4.161399 3.763888 2.486768 3.718974 1.402459 26 C 3.865337 6.248180 5.757878 10.295885 6.765828 27 C 4.872881 7.237979 6.553766 10.527721 7.370425 28 C 6.127709 8.531068 7.906742 11.862528 8.750318 29 C 6.579261 8.992340 8.555218 12.914390 9.549920 30 C 5.874879 8.222856 7.968385 12.735881 9.099138 31 C 4.533498 6.861070 6.616160 11.495569 7.771083 32 H 6.766654 7.938118 7.054425 8.902597 7.150106 33 H 5.732908 7.627685 7.224647 11.299223 8.088715 34 H 2.431061 4.181524 3.166408 7.104312 3.778835 35 H 2.119283 4.263773 4.332874 9.803784 5.702935 36 H 3.492116 1.080562 2.215685 6.607516 2.940389 37 H 4.829221 2.742005 2.729825 4.583341 2.163138 38 H 6.866914 5.070018 4.648529 2.674751 3.408171 39 H 6.187048 5.883377 4.634019 2.675892 3.408471 40 H 3.783200 4.034597 2.687246 4.593216 2.152228 41 H 4.889327 7.133891 6.273795 9.762181 6.903703 42 H 7.643480 10.059037 9.631591 13.931787 10.620128 43 H 6.520708 8.784629 8.671308 13.631086 9.876852 44 H 3.383724 5.143326 5.012080 9.889184 6.133637 45 H 2.554147 3.924895 3.538967 8.136065 4.485790 46 H 2.767144 4.797977 4.189082 8.574515 5.085192 47 H 2.690779 4.482562 4.395141 9.433943 5.581217 48 H 3.436310 5.707171 5.403770 10.242326 6.526814 21 22 23 24 25 21 C 0.000000 22 C 1.385203 0.000000 23 C 2.411816 1.402741 0.000000 24 C 2.790074 2.427806 1.401745 0.000000 25 C 2.415414 2.790016 2.411793 1.386223 0.000000 26 C 8.038715 9.080453 9.035662 7.927222 6.716367 27 C 8.702542 9.610728 9.366147 8.144269 7.059313 28 C 10.085837 10.994173 10.725081 9.481172 8.420625 29 C 10.849309 11.857322 11.714445 10.524964 9.383024 30 C 10.333163 11.441171 11.461184 10.366237 9.135292 31 C 8.979333 10.111183 10.192692 9.150217 7.887609 32 H 7.922824 8.373483 8.107636 7.346567 6.837455 33 H 9.103562 10.068846 10.130470 9.229318 8.171948 34 H 5.108970 6.003741 5.850933 4.734176 3.541316 35 H 6.804337 8.074434 8.403727 7.546529 6.171363 36 H 2.932345 4.252800 5.275535 5.288167 4.291232 37 H 1.085076 2.133078 3.389864 3.874911 3.403885 38 H 2.147336 1.084662 2.159171 3.410175 3.874649 39 H 3.874843 3.410468 2.158384 1.084778 2.148391 40 H 3.397309 3.874184 3.395171 2.143039 1.084191 41 H 8.253288 9.046857 8.671141 7.397518 6.413862 42 H 11.926513 12.923486 12.751656 11.541532 10.421493 43 H 11.064680 12.224888 12.327786 11.278518 10.014883 44 H 7.098103 8.256957 8.570620 7.793868 6.557328 45 H 5.426003 6.527679 6.827924 6.109296 4.918563 46 H 6.442097 7.429286 7.308234 6.150784 4.920435 47 H 6.779019 7.935143 8.090051 7.124714 5.812745 48 H 7.832578 8.935469 8.935621 7.822567 6.540387 26 27 28 29 30 26 C 0.000000 27 C 1.395911 0.000000 28 C 2.410304 1.386701 0.000000 29 C 2.829280 2.430473 1.386428 0.000000 30 C 2.445868 2.787276 2.383030 1.391386 0.000000 31 C 1.396728 2.380961 2.724299 2.396730 1.385629 32 H 5.638283 5.629419 6.454806 7.218821 7.226490 33 H 3.163241 3.683948 4.097670 4.094858 3.621591 34 H 3.196218 3.611382 4.996520 5.879397 5.636228 35 H 2.765113 4.043006 5.001113 5.058359 4.105299 36 H 7.302316 8.314190 9.602142 10.032832 9.218693 37 H 8.341804 9.146915 10.517384 11.167282 10.526685 38 H 10.058673 10.634541 12.020282 12.854098 12.391845 39 H 8.150253 8.182483 9.464982 10.601093 10.584242 40 H 5.897468 6.123894 7.462347 8.473567 8.317774 41 H 2.147496 1.082750 2.148322 3.405875 3.869937 42 H 3.913246 3.406977 2.148860 1.084163 2.164793 43 H 3.413056 3.871190 3.380956 2.164689 1.084449 44 H 2.742015 3.991976 4.931937 4.989360 4.054723 45 H 3.462761 4.491334 5.717432 6.141308 5.436166 46 H 3.324126 3.653949 4.733632 5.438516 5.221745 47 H 4.007964 4.727079 5.638554 5.959001 5.404781 48 H 2.666615 3.192122 3.927457 4.234303 3.845798 31 32 33 34 35 31 C 0.000000 32 H 6.485877 0.000000 33 H 3.118423 4.162490 0.000000 34 H 4.435592 5.020110 4.971538 0.000000 35 H 2.833865 7.123858 4.783823 3.479599 0.000000 36 H 7.858932 8.741188 8.550640 5.223977 5.207010 37 H 9.149361 8.377516 9.278935 5.637160 6.817710 38 H 11.045740 9.127336 10.908429 7.027141 8.943017 39 H 9.445601 7.402191 9.505411 5.022513 8.084622 40 H 7.129638 6.475872 7.585958 2.757323 5.630155 41 H 3.369531 5.288569 4.240782 3.171403 4.523045 42 H 3.390734 8.002086 4.862021 6.933425 6.065336 43 H 2.136356 8.015601 4.126202 6.557514 4.577490 44 H 2.809100 5.155181 2.682100 3.643058 2.561365 45 H 4.107631 4.597734 3.789301 2.556656 3.021122 46 H 4.247832 7.419807 6.259209 2.651603 3.062893 47 H 4.427762 8.597276 6.840040 3.881777 2.513499 48 H 3.064319 7.889435 5.745004 3.746691 2.475770 36 37 38 39 40 36 H 0.000000 37 H 2.312868 0.000000 38 H 4.712844 2.457189 0.000000 39 H 6.302138 4.959649 4.305822 0.000000 40 H 4.763129 4.300683 4.958828 2.472909 0.000000 41 H 8.210927 8.808435 10.092381 7.334074 5.433697 42 H 11.095616 12.250391 13.925607 11.576173 9.491742 43 H 9.731317 11.175113 13.144399 11.548654 9.238901 44 H 6.034501 7.109538 9.064471 8.308923 6.115127 45 H 4.830496 5.527222 7.346030 6.681090 4.607102 46 H 5.808966 6.878076 8.454569 6.377225 4.041244 47 H 5.372687 6.965347 8.864409 7.543117 5.155851 48 H 6.703280 8.112590 9.924791 8.087699 5.702730 41 42 43 44 45 41 H 0.000000 42 H 4.291290 0.000000 43 H 4.953930 2.522942 0.000000 44 H 4.477062 5.989586 4.533651 0.000000 45 H 4.567107 7.200580 6.087151 1.772235 0.000000 46 H 3.494829 6.393028 6.056472 4.767275 4.408127 47 H 4.896582 6.872472 5.984040 4.909722 4.823198 48 H 3.556777 5.130749 4.542092 4.415797 4.737552 46 47 48 46 H 0.000000 47 H 1.775401 0.000000 48 H 1.774650 1.771091 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2295882 0.0722157 0.0655256 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2351579890 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-53453.chk" B after Tr= -0.000012 -0.000007 0.000010 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40649283. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 3333. Iteration 1 A*A^-1 deviation from orthogonality is 3.71D-15 for 2849 2420. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 3333. Iteration 1 A^-1*A deviation from orthogonality is 2.34D-15 for 2818 2697. Error on total polarization charges = 0.00935 SCF Done: E(RAPF) = -1794.20712089 A.U. after 4 cycles NFock= 4 Conv=0.30D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000124 0.000000304 -0.000000080 2 9 0.000000397 0.000000731 0.000000527 3 9 0.000000036 0.000000686 0.000000041 4 8 -0.000000005 -0.000000045 0.000000074 5 7 0.000000295 0.000000055 0.000000461 6 7 0.000000452 -0.000000342 0.000000277 7 7 0.000000611 -0.000000127 0.000000701 8 7 -0.000000287 -0.000000012 -0.000000110 9 7 -0.000000471 -0.000001651 -0.000000885 10 6 0.000000466 -0.000000436 0.000000612 11 6 0.000000496 -0.000000059 0.000000630 12 6 0.000000170 -0.000000003 0.000000345 13 6 0.000000064 0.000000414 0.000000018 14 6 -0.000000021 0.000000518 -0.000000006 15 6 -0.000000194 0.000000575 -0.000000230 16 6 0.000000115 0.000000116 -0.000000080 17 6 -0.000000083 -0.000000141 -0.000000101 18 6 -0.000000099 -0.000000274 -0.000000317 19 6 -0.000000365 -0.000001412 -0.000000733 20 6 -0.000000225 -0.000000554 -0.000000300 21 6 -0.000000161 -0.000000752 -0.000000399 22 6 -0.000000149 -0.000001079 -0.000000526 23 6 -0.000000416 -0.000001083 -0.000000659 24 6 -0.000000376 -0.000000919 -0.000000585 25 6 -0.000000275 -0.000000662 -0.000000458 26 6 0.000000001 0.000000555 0.000000135 27 6 -0.000000005 0.000000540 0.000000109 28 6 0.000000031 0.000000658 0.000000361 29 6 0.000000151 0.000000997 0.000000252 30 6 0.000000203 0.000001007 0.000000422 31 6 0.000000138 0.000000713 0.000000620 32 1 0.000000481 -0.000000607 0.000000497 33 1 0.000000518 0.000000291 0.000000698 34 1 -0.000000086 -0.000000037 -0.000000105 35 1 -0.000000000 0.000000630 0.000000099 36 1 -0.000000099 -0.000000201 -0.000000142 37 1 -0.000000130 -0.000000684 -0.000000277 38 1 -0.000000212 -0.000001209 -0.000000515 39 1 -0.000000442 -0.000000973 -0.000000701 40 1 -0.000000337 -0.000000459 -0.000000497 41 1 -0.000000086 0.000000355 -0.000000071 42 1 0.000000156 0.000001148 0.000000373 43 1 0.000000260 0.000001198 0.000000575 44 1 0.000000331 0.000000333 0.000000410 45 1 0.000000235 -0.000000059 0.000000306 46 1 -0.000000369 0.000000455 -0.000000348 47 1 -0.000000356 0.000000699 -0.000000277 48 1 -0.000000234 0.000000800 -0.000000136 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001651 RMS 0.000000499 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000428 RMS 0.000000057 Search for a local minimum. Step number 238 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 238 DE= 2.73D-12 DEPred=-1.06D-11 R=-2.58D-01 Trust test=-2.58D-01 RLast= 6.31D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 0 -1 0 -1 0 0 0 -1 0 -1 -1 0 -1 -1 -1 ITU= 0 -1 -1 0 -1 0 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 ITU= -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 -1 -1 0 0 -1 0 -1 -1 ITU= -1 0 -1 0 0 0 -1 -1 0 -1 -1 0 0 -1 0 0 -1 -1 -1 -1 ITU= 0 0 -1 0 -1 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 Eigenvalues --- 0.00222 0.00286 0.00302 0.00402 0.00504 Eigenvalues --- 0.00813 0.00948 0.01268 0.01473 0.01637 Eigenvalues --- 0.01795 0.01929 0.02049 0.02068 0.02079 Eigenvalues --- 0.02129 0.02143 0.02154 0.02175 0.02186 Eigenvalues --- 0.02195 0.02202 0.02213 0.02229 0.02234 Eigenvalues --- 0.02255 0.02268 0.02290 0.02305 0.02413 Eigenvalues --- 0.02476 0.02502 0.03123 0.04586 0.04694 Eigenvalues --- 0.04884 0.05088 0.05497 0.05563 0.05582 Eigenvalues --- 0.05801 0.06104 0.06284 0.06627 0.07318 Eigenvalues --- 0.07400 0.08459 0.08638 0.09900 0.12600 Eigenvalues --- 0.15078 0.15507 0.15784 0.15944 0.15959 Eigenvalues --- 0.15994 0.16001 0.16002 0.16011 0.16021 Eigenvalues --- 0.16026 0.16121 0.16191 0.16967 0.18637 Eigenvalues --- 0.19119 0.19349 0.20690 0.21998 0.22062 Eigenvalues --- 0.22355 0.22818 0.23015 0.23409 0.23760 Eigenvalues --- 0.23982 0.24477 0.24678 0.24852 0.24981 Eigenvalues --- 0.25087 0.25173 0.25808 0.26404 0.26583 Eigenvalues --- 0.27226 0.28521 0.29405 0.30088 0.31096 Eigenvalues --- 0.32188 0.33623 0.34445 0.34502 0.34532 Eigenvalues --- 0.34671 0.34741 0.34816 0.34997 0.35354 Eigenvalues --- 0.35415 0.35439 0.35466 0.35496 0.35577 Eigenvalues --- 0.35686 0.35982 0.36126 0.36543 0.37110 Eigenvalues --- 0.39627 0.40892 0.41299 0.42137 0.42340 Eigenvalues --- 0.42872 0.44216 0.45320 0.45568 0.46570 Eigenvalues --- 0.46785 0.46879 0.47225 0.47366 0.47549 Eigenvalues --- 0.47935 0.48504 0.49181 0.51298 0.51475 Eigenvalues --- 0.52637 0.53756 0.54057 0.56218 0.59269 Eigenvalues --- 0.65091 0.67583 1.26679 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 238 237 236 235 234 233 232 231 230 229 RFO step: Lambda=-3.68768596D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.21648123D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001370 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28399 0.00000 0.00000 0.00000 0.00000 3.28399 R2 3.24078 0.00000 0.00000 0.00000 0.00000 3.24078 R3 2.56040 -0.00000 0.00000 -0.00000 -0.00000 2.56039 R4 2.54003 0.00000 0.00000 0.00000 0.00000 2.54003 R5 2.65202 0.00000 0.00000 0.00000 0.00000 2.65202 R6 1.84701 -0.00000 0.00000 -0.00000 -0.00000 1.84701 R7 2.55187 0.00000 0.00000 0.00000 0.00000 2.55187 R8 2.54375 -0.00000 0.00000 -0.00000 -0.00000 2.54375 R9 2.73198 0.00000 0.00000 0.00000 0.00000 2.73198 R10 2.49770 -0.00000 0.00000 -0.00000 -0.00000 2.49770 R11 2.56659 0.00000 0.00000 0.00000 0.00000 2.56659 R12 2.49785 0.00000 0.00000 0.00000 0.00000 2.49785 R13 2.46561 -0.00000 0.00000 -0.00000 -0.00000 2.46561 R14 2.60519 -0.00000 0.00000 -0.00000 -0.00000 2.60519 R15 2.19787 -0.00000 0.00000 -0.00000 -0.00000 2.19787 R16 2.04441 -0.00000 0.00000 -0.00000 -0.00000 2.04441 R17 2.04293 0.00000 0.00000 0.00000 0.00000 2.04293 R18 2.93706 -0.00000 0.00000 -0.00000 -0.00000 2.93706 R19 2.06209 0.00000 0.00000 0.00000 0.00000 2.06209 R20 2.06233 0.00000 0.00000 0.00000 0.00000 2.06233 R21 2.95973 -0.00000 0.00000 -0.00000 -0.00000 2.95973 R22 2.88182 -0.00000 0.00000 -0.00000 -0.00000 2.88182 R23 2.89967 -0.00000 0.00000 -0.00000 -0.00000 2.89967 R24 2.84265 0.00000 0.00000 0.00000 0.00000 2.84265 R25 2.06638 0.00000 0.00000 0.00000 0.00000 2.06638 R26 2.06435 -0.00000 0.00000 -0.00000 -0.00000 2.06435 R27 2.06555 0.00000 0.00000 0.00000 0.00000 2.06555 R28 2.06492 -0.00000 0.00000 -0.00000 -0.00000 2.06492 R29 2.59246 -0.00000 0.00000 -0.00000 -0.00000 2.59246 R30 2.04197 0.00000 0.00000 0.00000 0.00000 2.04197 R31 2.77702 0.00000 0.00000 0.00000 0.00000 2.77702 R32 2.70086 -0.00000 0.00000 0.00000 0.00000 2.70086 R33 2.65142 -0.00000 0.00000 -0.00000 -0.00000 2.65142 R34 2.65026 -0.00000 0.00000 -0.00000 -0.00000 2.65026 R35 2.61765 0.00000 0.00000 0.00000 0.00000 2.61765 R36 2.05050 0.00000 0.00000 0.00000 0.00000 2.05050 R37 2.65080 -0.00000 0.00000 -0.00000 -0.00000 2.65080 R38 2.04971 -0.00000 0.00000 -0.00000 -0.00000 2.04971 R39 2.64891 -0.00000 0.00000 -0.00000 -0.00000 2.64891 R40 2.61958 -0.00000 0.00000 -0.00000 -0.00000 2.61958 R41 2.04993 -0.00000 0.00000 -0.00000 -0.00000 2.04993 R42 2.04882 0.00000 0.00000 0.00000 0.00000 2.04882 R43 2.63789 -0.00000 0.00000 -0.00000 -0.00000 2.63789 R44 2.63943 -0.00000 0.00000 -0.00000 -0.00000 2.63943 R45 2.62049 -0.00000 0.00000 -0.00000 -0.00000 2.62049 R46 2.04610 -0.00000 0.00000 -0.00000 -0.00000 2.04610 R47 2.61997 0.00000 0.00000 0.00000 0.00000 2.61997 R48 2.62934 0.00000 0.00000 0.00000 0.00000 2.62934 R49 2.04877 0.00000 0.00000 0.00000 0.00000 2.04877 R50 2.61846 0.00000 0.00000 0.00000 0.00000 2.61846 R51 2.04931 0.00000 0.00000 0.00000 0.00000 2.04931 A1 1.56409 -0.00000 0.00000 -0.00000 -0.00000 1.56409 A2 1.85758 -0.00000 0.00000 0.00000 0.00000 1.85758 A3 1.91338 -0.00000 0.00000 -0.00000 -0.00000 1.91338 A4 2.11061 0.00000 0.00000 0.00000 0.00000 2.11061 A5 2.25878 0.00000 0.00000 0.00000 0.00000 2.25878 A6 1.78733 0.00000 0.00000 0.00000 0.00000 1.78733 A7 1.78476 -0.00000 0.00000 -0.00000 -0.00000 1.78476 A8 1.96107 0.00000 0.00000 0.00000 0.00000 1.96107 A9 2.01072 -0.00000 0.00000 -0.00000 -0.00000 2.01072 A10 2.12132 0.00000 0.00000 0.00000 0.00000 2.12132 A11 2.15113 -0.00000 0.00000 -0.00000 -0.00000 2.15113 A12 1.92858 0.00000 0.00000 0.00000 0.00000 1.92858 A13 2.14607 -0.00000 0.00000 0.00000 0.00000 2.14607 A14 2.20848 -0.00000 0.00000 -0.00000 -0.00000 2.20848 A15 1.96939 0.00000 0.00000 0.00000 0.00000 1.96939 A16 1.89858 -0.00000 0.00000 -0.00000 -0.00000 1.89858 A17 1.85784 -0.00000 0.00000 0.00000 0.00000 1.85784 A18 1.92835 -0.00000 0.00000 -0.00000 -0.00000 1.92835 A19 1.91199 -0.00000 0.00000 0.00000 0.00000 1.91199 A20 1.89515 0.00000 0.00000 0.00000 0.00000 1.89515 A21 1.91794 0.00000 0.00000 0.00000 0.00000 1.91794 A22 1.92584 -0.00000 0.00000 -0.00000 -0.00000 1.92584 A23 1.87164 0.00000 0.00000 0.00000 0.00000 1.87165 A24 1.90700 -0.00000 0.00000 -0.00000 -0.00000 1.90699 A25 1.91502 -0.00000 0.00000 -0.00000 -0.00000 1.91502 A26 1.92623 -0.00000 0.00000 -0.00000 -0.00000 1.92622 A27 1.94689 0.00000 0.00000 0.00000 0.00000 1.94689 A28 1.92833 0.00000 0.00000 -0.00000 -0.00000 1.92833 A29 1.88421 -0.00000 0.00000 -0.00000 -0.00000 1.88421 A30 1.91082 -0.00000 0.00000 0.00000 0.00000 1.91082 A31 1.90224 -0.00000 0.00000 -0.00000 -0.00000 1.90224 A32 1.89015 0.00000 0.00000 0.00000 0.00000 1.89015 A33 1.92431 0.00000 0.00000 0.00000 0.00000 1.92431 A34 1.92629 -0.00000 0.00000 -0.00000 -0.00000 1.92629 A35 1.93096 -0.00000 0.00000 -0.00000 -0.00000 1.93096 A36 1.89643 0.00000 0.00000 0.00000 0.00000 1.89643 A37 1.89567 0.00000 0.00000 0.00000 0.00000 1.89567 A38 1.88930 0.00000 0.00000 0.00000 0.00000 1.88930 A39 1.98177 -0.00000 0.00000 -0.00000 -0.00000 1.98177 A40 2.14274 -0.00000 0.00000 -0.00000 -0.00000 2.14274 A41 2.15838 0.00000 0.00000 0.00000 0.00000 2.15838 A42 1.92822 -0.00000 0.00000 -0.00000 -0.00000 1.92822 A43 2.10590 0.00000 0.00000 0.00000 0.00000 2.10590 A44 2.24879 -0.00000 0.00000 -0.00000 -0.00000 2.24879 A45 1.98955 -0.00000 0.00000 0.00000 0.00000 1.98955 A46 2.08860 0.00000 0.00000 0.00000 0.00000 2.08860 A47 2.20493 -0.00000 0.00000 -0.00000 -0.00000 2.20493 A48 2.11548 0.00000 0.00000 0.00000 0.00000 2.11548 A49 2.09345 -0.00000 0.00000 -0.00000 -0.00000 2.09345 A50 2.07426 -0.00000 0.00000 0.00000 0.00000 2.07426 A51 2.10897 -0.00000 0.00000 -0.00000 -0.00000 2.10897 A52 2.09847 -0.00000 0.00000 -0.00000 -0.00000 2.09847 A53 2.07560 0.00000 0.00000 0.00000 0.00000 2.07560 A54 2.09063 0.00000 0.00000 -0.00000 -0.00000 2.09063 A55 2.09951 0.00000 0.00000 0.00000 0.00000 2.09951 A56 2.09301 -0.00000 0.00000 -0.00000 -0.00000 2.09301 A57 2.09417 -0.00000 0.00000 -0.00000 -0.00000 2.09417 A58 2.09597 -0.00000 0.00000 -0.00000 -0.00000 2.09597 A59 2.09304 0.00000 0.00000 0.00000 0.00000 2.09304 A60 2.09057 -0.00000 0.00000 -0.00000 -0.00000 2.09057 A61 2.09303 -0.00000 0.00000 -0.00000 -0.00000 2.09303 A62 2.09958 0.00000 0.00000 0.00000 0.00000 2.09958 A63 2.10886 -0.00000 0.00000 -0.00000 -0.00000 2.10886 A64 2.08274 -0.00000 0.00000 -0.00000 -0.00000 2.08274 A65 2.09156 0.00000 0.00000 0.00000 0.00000 2.09156 A66 2.09976 0.00000 0.00000 0.00000 0.00000 2.09976 A67 2.14152 -0.00000 0.00000 -0.00000 -0.00000 2.14152 A68 2.04182 0.00000 0.00000 0.00000 0.00000 2.04182 A69 2.09510 -0.00000 0.00000 -0.00000 -0.00000 2.09510 A70 2.08655 0.00000 0.00000 0.00000 0.00000 2.08655 A71 2.10154 -0.00000 0.00000 -0.00000 -0.00000 2.10154 A72 2.07013 0.00000 0.00000 0.00000 0.00000 2.07013 A73 2.07623 -0.00000 0.00000 -0.00000 -0.00000 2.07623 A74 2.13682 0.00000 0.00000 0.00000 0.00000 2.13682 A75 2.06226 -0.00000 0.00000 -0.00000 -0.00000 2.06226 A76 2.10090 0.00000 0.00000 0.00000 0.00000 2.10090 A77 2.12003 0.00000 0.00000 0.00000 0.00000 2.12003 A78 2.08259 -0.00000 0.00000 -0.00000 -0.00000 2.08259 A79 2.11945 0.00000 0.00000 0.00000 0.00000 2.11945 A80 2.08114 0.00000 0.00000 -0.00000 -0.00000 2.08114 A81 2.08334 -0.00000 0.00000 -0.00000 -0.00000 2.08334 A82 2.05206 0.00000 0.00000 0.00000 0.00000 2.05206 A83 2.14778 0.00000 0.00000 0.00000 0.00000 2.14778 A84 3.14103 -0.00000 0.00000 0.00000 0.00000 3.14103 A85 3.14245 0.00000 0.00000 0.00000 0.00000 3.14245 D1 0.00082 0.00000 0.00000 -0.00000 -0.00000 0.00082 D2 3.11686 0.00000 0.00000 0.00000 0.00000 3.11687 D3 0.00676 -0.00000 0.00000 0.00000 0.00000 0.00676 D4 -3.11186 -0.00000 0.00000 0.00000 0.00000 -3.11186 D5 1.27053 -0.00000 0.00000 0.00000 0.00000 1.27053 D6 -0.83348 0.00000 0.00000 0.00000 0.00000 -0.83348 D7 -2.93207 -0.00000 0.00000 0.00000 0.00000 -2.93207 D8 0.00186 0.00000 0.00000 0.00000 0.00000 0.00187 D9 3.11518 0.00000 0.00000 0.00000 0.00000 3.11518 D10 -0.00285 -0.00000 0.00000 -0.00000 -0.00000 -0.00285 D11 -3.13384 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-0.00000 -0.00000 0.00106 D121 3.13882 -0.00000 0.00000 -0.00000 -0.00000 3.13882 D122 -0.00061 -0.00000 0.00000 -0.00000 -0.00000 -0.00061 D123 -0.00349 -0.00000 0.00000 -0.00000 -0.00000 -0.00349 D124 3.14026 -0.00000 0.00000 -0.00000 -0.00000 3.14026 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000087 0.000006 NO RMS Displacement 0.000014 0.000004 NO Predicted change in Energy=-5.450052D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965001 7.977810 6.696178 2 9 0 -2.000556 10.814030 2.790448 3 9 0 2.384592 9.355881 -0.047434 4 8 0 1.084290 8.430110 4.473324 5 7 0 1.112230 11.209734 5.093615 6 7 0 2.117105 10.937282 5.953591 7 7 0 2.694593 12.634679 4.573027 8 7 0 -0.488042 7.380427 6.491698 9 7 0 3.764718 4.202456 11.976112 10 6 0 3.038848 11.816506 5.601006 11 6 0 1.474414 12.219250 4.280180 12 6 0 -0.110570 10.438700 5.111381 13 6 0 -0.053996 9.196426 4.179092 14 6 0 -1.351648 8.342114 4.377330 15 6 0 -1.365899 7.116375 3.454368 16 6 0 -1.473548 7.894170 5.808170 17 6 0 -2.183207 7.277925 8.052647 18 6 0 -0.863212 7.031637 7.771602 19 6 0 2.980864 4.684896 11.265098 20 6 0 0.124512 6.436284 8.682369 21 6 0 -0.109833 6.366581 10.063976 22 6 0 0.820468 5.791118 10.913782 23 6 0 2.016710 5.277016 10.391876 24 6 0 2.266418 5.348567 9.014408 25 6 0 1.326437 5.923416 8.173220 26 6 0 0.067775 9.647529 2.727444 27 6 0 1.184458 9.289985 1.969983 28 6 0 1.297012 9.716451 0.655297 29 6 0 0.330563 10.498860 0.042112 30 6 0 -0.788114 10.862853 0.785097 31 6 0 -0.898400 10.436317 2.098821 32 1 0 3.991807 11.872399 6.110081 33 1 0 0.826376 12.616676 3.511538 34 1 0 0.907649 7.989448 5.327673 35 1 0 -2.211409 8.975225 4.141364 36 1 0 -2.733400 7.070030 8.959114 37 1 0 -1.019817 6.780990 10.485381 38 1 0 0.631582 5.744545 11.980855 39 1 0 3.191748 4.951485 8.610883 40 1 0 1.515247 5.972324 7.106716 41 1 0 1.959310 8.679505 2.416374 42 1 0 0.452549 10.813420 -0.988217 43 1 0 -1.576573 11.472907 0.358253 44 1 0 -0.940313 11.089423 4.830615 45 1 0 -0.256501 10.114575 6.143205 46 1 0 -0.483917 6.497374 3.634079 47 1 0 -2.259244 6.513437 3.636407 48 1 0 -1.368436 7.423865 2.405819 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.922299 0.000000 3 F 8.717427 5.423033 0.000000 4 O 4.641380 4.246341 4.794278 0.000000 5 N 5.444020 3.892377 5.611245 2.848131 0.000000 6 N 5.927707 5.193823 6.211657 3.089305 1.350393 7 N 7.630544 5.341982 5.674088 4.503489 2.192111 8 N 2.556170 5.270349 7.410445 2.765482 4.379394 9 N 9.349873 12.701485 13.154019 9.019400 10.173809 10 C 7.209798 5.856602 6.195774 4.069354 2.082660 11 C 6.598126 4.033530 5.268354 3.814064 1.346097 12 C 4.088440 3.016563 5.831956 2.422652 1.445700 13 C 4.036669 2.886879 4.882178 1.403391 2.499969 14 C 2.848277 3.008262 5.879264 2.439416 3.847987 15 C 3.715983 3.810017 5.598588 2.961013 5.058047 16 C 1.737811 4.232017 7.163096 2.934549 4.264951 17 C 1.714949 6.342566 9.528589 4.981528 5.922406 18 C 2.543481 6.357039 8.779959 4.077638 5.341393 19 C 8.189726 11.584494 12.253450 7.984473 9.173467 20 C 3.983259 7.641682 9.478474 4.755268 6.053145 21 C 4.700011 8.732631 10.835067 6.077784 7.046563 22 C 6.074502 9.958733 11.631951 6.965154 7.957440 23 C 6.765346 10.226370 11.213905 6.770573 8.005422 24 C 6.297210 9.317512 9.909063 5.613802 7.145491 25 C 4.981830 7.997576 8.971102 4.475643 6.121683 26 C 5.266550 2.375434 3.626658 2.358709 3.021612 27 C 6.424697 3.624939 2.348326 2.648799 3.667115 28 C 7.594727 4.078909 1.344125 4.034508 4.686439 29 C 7.841749 3.617567 2.352329 4.948077 5.160817 30 C 6.928434 2.343893 3.609727 4.798661 4.721755 31 C 5.608100 1.354903 4.068389 3.687030 3.689119 32 H 7.994280 6.931704 6.843318 4.793953 3.124786 33 H 6.784950 3.429438 5.072190 4.303357 2.136391 34 H 4.107354 4.782618 5.739363 0.977393 3.235256 35 H 2.844260 2.291427 6.230100 3.356929 4.116599 36 H 2.449200 7.253071 10.608339 6.045401 6.846028 37 H 4.424271 8.742955 11.364870 6.579642 7.295926 38 H 6.771314 10.820878 12.680478 7.986252 8.805304 39 H 7.122521 9.757403 9.747650 5.801863 7.474038 40 H 4.925763 7.377883 7.961539 3.627836 5.625430 41 H 6.561855 4.514052 2.590116 2.249201 3.779844 42 H 8.875262 4.505112 2.596590 5.992303 6.130329 43 H 7.369717 2.555280 4.509679 5.768242 5.451842 44 H 4.154735 2.315651 6.152684 3.361341 2.072819 45 H 3.493926 3.843429 6.773109 2.724636 2.043143 46 H 4.209979 4.652464 5.472928 2.626609 5.185004 47 H 3.464777 4.390634 6.573841 3.943765 5.962004 48 H 4.611188 3.469976 4.882249 3.361989 5.264101 6 7 8 9 10 6 N 0.000000 7 N 2.262875 0.000000 8 N 4.441572 6.435652 0.000000 9 N 9.183859 11.271788 7.633104 0.000000 10 C 1.321727 1.358182 5.736818 9.957039 0.000000 11 C 2.203814 1.321808 5.670648 11.346446 2.086681 12 C 2.433195 3.602927 3.376506 10.051524 3.472307 13 C 3.300470 4.419447 2.972270 10.015779 4.295619 14 C 4.609961 5.902243 2.478146 10.052635 5.731077 15 C 5.742539 6.941950 3.172653 10.365051 6.789778 16 C 4.708977 6.432061 1.304747 8.894475 5.982421 17 C 6.024086 8.037133 2.306655 7.760792 7.340240 18 C 5.238465 7.367696 1.378609 6.862937 6.544657 19 C 8.249273 10.395422 6.487260 1.163064 9.107423 20 C 5.628112 7.868425 2.462858 5.393499 6.850908 21 C 6.538029 8.792290 3.732572 4.832375 7.715826 22 C 7.264142 9.515873 4.877800 3.510128 8.333792 23 C 7.193543 9.404984 5.090138 2.592299 8.170810 24 C 6.373745 8.543806 4.252008 3.511433 7.354060 25 C 5.539924 7.737848 2.871016 4.834140 6.654108 26 C 4.033762 4.385135 4.429254 11.351391 4.667879 27 C 4.410504 4.499257 5.185516 11.517956 4.796499 28 C 5.498626 5.081131 6.535059 12.831779 5.648386 29 C 6.191084 5.538912 7.210540 13.923306 6.322365 30 C 5.929516 5.442152 6.691982 13.795941 6.224795 31 C 4.919704 4.885088 5.366956 12.576429 5.447215 32 H 2.100819 2.150900 6.355508 9.658670 1.081856 33 H 3.232641 2.148794 6.166632 12.291540 3.146614 34 H 3.247196 5.033968 1.916719 8.167367 4.388975 35 H 5.086243 6.135698 3.322265 10.948822 6.145619 36 H 6.893200 8.925591 3.350540 7.716916 8.192971 37 H 6.903055 9.111446 4.073281 5.635858 8.104709 38 H 8.093158 10.325012 5.836139 3.492077 9.130504 39 H 6.636703 8.693843 4.891990 3.494868 7.497417 40 H 5.132518 7.224778 2.524712 5.648324 6.224387 41 H 4.199328 4.564558 4.928022 10.709438 4.598702 42 H 7.139663 6.266672 8.283676 14.924783 7.149335 43 H 6.725917 6.112029 7.453351 14.709300 6.993328 44 H 3.260679 3.958119 4.089058 10.982976 4.117751 45 H 2.519286 4.186327 2.765976 9.227468 3.748316 46 H 5.644310 6.975031 2.990951 9.638831 6.676215 47 H 6.640193 7.930155 3.470088 10.544166 7.749320 48 H 6.089317 6.953961 4.179879 11.327721 6.994903 11 12 13 14 15 11 C 0.000000 12 C 2.524565 0.000000 13 C 3.388764 1.554223 0.000000 14 C 4.798776 2.544559 1.566221 0.000000 15 C 5.898193 3.919106 2.563772 1.534438 0.000000 16 C 5.452665 2.969488 2.522874 1.504267 2.481318 17 C 7.212933 4.789298 4.818570 3.915603 4.673143 18 C 6.675766 4.387634 4.271683 3.671104 4.347228 19 C 10.383880 8.973932 8.931727 8.921169 9.263581 20 C 7.392172 5.369037 5.284861 4.934025 5.478672 21 C 8.379491 6.411735 6.530160 6.146770 6.769550 22 C 9.260302 7.492310 7.597161 7.345126 7.885389 23 C 9.265070 7.684525 7.632056 7.544231 7.934375 24 C 8.381317 6.840552 6.600805 6.599562 6.872621 25 C 7.403728 5.641599 5.345208 5.237463 5.562319 26 C 3.317133 2.518117 1.524993 2.537911 2.998430 27 C 3.741882 3.586785 2.534302 3.622929 3.665010 28 C 4.408543 4.728596 3.809564 4.770506 4.656854 29 C 4.714802 5.088782 4.354173 5.125963 5.095358 30 C 4.378864 4.399512 3.851637 4.424458 4.636264 31 C 3.683399 3.113872 2.564737 3.127734 3.616362 32 H 3.131471 4.458967 5.220927 6.634595 7.640523 33 H 1.081069 2.860235 3.594272 4.874963 5.921372 34 H 4.394280 2.661276 1.923745 2.476277 3.072548 35 H 4.912053 2.737922 2.169051 1.093480 2.154570 36 H 8.130965 5.747367 5.877871 4.951786 5.672251 37 H 8.619767 6.563951 6.821761 6.313122 7.047510 38 H 10.096166 8.353176 8.558797 8.276120 8.864132 39 H 8.632765 7.298038 6.942273 7.075436 7.214468 40 H 6.856753 5.154917 4.629076 4.613518 4.790565 41 H 4.029726 3.826518 2.725396 3.862852 3.818092 42 H 5.547664 6.136988 5.438046 6.176696 6.058998 43 H 5.024646 5.080451 4.701002 5.099552 5.348802 44 H 2.722204 1.091212 2.189401 2.814670 4.226144 45 H 3.300998 1.091336 2.177555 2.731169 4.177298 46 H 6.082136 4.225620 2.786890 2.169896 1.092406 47 H 6.849157 4.711692 3.515118 2.171809 1.093040 48 H 5.881390 4.241642 2.830940 2.174930 1.092708 16 17 18 19 20 16 C 0.000000 17 C 2.433321 0.000000 18 C 2.229695 1.371871 0.000000 19 C 7.740755 6.611449 5.699879 0.000000 20 C 3.597256 2.535838 1.469538 4.230436 0.000000 21 C 4.722830 3.029005 2.502969 3.717952 1.403073 22 C 5.979348 4.406671 3.774514 2.452439 2.424829 23 C 6.327855 5.207200 4.270653 1.429236 2.801201 24 C 5.545034 4.944347 3.764555 2.452855 2.425106 25 C 4.161400 3.763886 2.486768 3.718974 1.402459 26 C 3.865336 6.248179 5.757878 10.295890 6.765830 27 C 4.872882 7.237980 6.553768 10.527729 7.370429 28 C 6.127709 8.531068 7.906744 11.862536 8.750322 29 C 6.579259 8.992337 8.555218 12.914398 9.549922 30 C 5.874876 8.222851 7.968382 12.735885 9.099138 31 C 4.533495 6.861065 6.616157 11.495571 7.771082 32 H 6.766651 7.938108 7.054420 8.902607 7.150104 33 H 5.732908 7.627681 7.224646 11.299232 8.088718 34 H 2.431060 4.181523 3.166408 7.104315 3.778836 35 H 2.119283 4.263773 4.332875 9.803785 5.702936 36 H 3.492117 1.080562 2.215685 6.607513 2.940388 37 H 4.829218 2.742009 2.729825 4.583341 2.163138 38 H 6.866913 5.070020 4.648529 2.674750 3.408171 39 H 6.187050 5.883374 4.634019 2.675892 3.408471 40 H 3.783202 4.034593 2.687245 4.593216 2.152228 41 H 4.889330 7.133895 6.273801 9.762192 6.903711 42 H 7.643478 10.059034 9.631591 13.931795 10.620131 43 H 6.520703 8.784622 8.671304 13.631089 9.876851 44 H 3.383725 5.143325 5.012083 9.889194 6.133642 45 H 2.554145 3.924889 3.538967 8.136076 4.485795 46 H 2.767143 4.797978 4.189082 8.574511 5.085190 47 H 2.690779 4.482566 4.395142 9.433939 5.581216 48 H 3.436310 5.707173 5.403770 10.242323 6.526813 21 22 23 24 25 21 C 0.000000 22 C 1.385203 0.000000 23 C 2.411816 1.402741 0.000000 24 C 2.790074 2.427806 1.401745 0.000000 25 C 2.415414 2.790016 2.411793 1.386223 0.000000 26 C 8.038710 9.080450 9.035665 7.927233 6.716377 27 C 8.702540 9.610728 9.366154 8.144283 7.059327 28 C 10.085835 10.994173 10.725088 9.481186 8.420638 29 C 10.849305 11.857320 11.714450 10.524977 9.383036 30 C 10.333156 11.441166 11.461187 10.366247 9.135301 31 C 8.979325 10.111177 10.192694 9.150225 7.887617 32 H 7.922800 8.373465 8.107642 7.346595 6.837481 33 H 9.103549 10.068837 10.130476 9.229339 8.171968 34 H 5.108965 6.003737 5.850936 4.734186 3.541328 35 H 6.804335 8.074433 8.403728 7.546532 6.171366 36 H 2.932348 4.252801 5.275533 5.288163 4.291227 37 H 1.085076 2.133079 3.389864 3.874911 3.403885 38 H 2.147336 1.084662 2.159171 3.410175 3.874649 39 H 3.874843 3.410468 2.158383 1.084778 2.148391 40 H 3.397309 3.874184 3.395171 2.143039 1.084191 41 H 8.253289 9.046860 8.671151 7.397535 6.413878 42 H 11.926509 12.923485 12.751662 11.541545 10.421504 43 H 11.064671 12.224881 12.327787 11.278526 10.014890 44 H 7.098098 8.256955 8.570629 7.793887 6.557347 45 H 5.425994 6.527675 6.827933 6.109317 4.918584 46 H 6.442098 7.429286 7.308230 6.150776 4.920428 47 H 6.779024 7.935146 8.090048 7.124706 5.812736 48 H 7.832579 8.935468 8.935618 7.822562 6.540382 26 27 28 29 30 26 C 0.000000 27 C 1.395910 0.000000 28 C 2.410304 1.386701 0.000000 29 C 2.829280 2.430473 1.386428 0.000000 30 C 2.445868 2.787276 2.383030 1.391386 0.000000 31 C 1.396727 2.380961 2.724299 2.396730 1.385629 32 H 5.638289 5.629430 6.454820 7.218834 7.226499 33 H 3.163244 3.683950 4.097672 4.094862 3.621596 34 H 3.196219 3.611386 4.996523 5.879399 5.636228 35 H 2.765111 4.043004 5.001109 5.058354 4.105294 36 H 7.302314 8.314191 9.602142 10.032829 9.218688 37 H 8.341792 9.146906 10.517375 11.167271 10.526671 38 H 10.058667 10.634537 12.020278 12.854092 12.391836 39 H 8.150270 8.182503 9.465003 10.601112 10.584257 40 H 5.897486 6.123915 7.462367 8.473585 8.317790 41 H 2.147496 1.082750 2.148322 3.405875 3.869937 42 H 3.913246 3.406977 2.148860 1.084163 2.164793 43 H 3.413056 3.871190 3.380956 2.164690 1.084449 44 H 2.742011 3.991972 4.931932 4.989353 4.054715 45 H 3.462761 4.491336 5.717433 6.141307 5.436162 46 H 3.324128 3.653952 4.733635 5.438519 5.221747 47 H 4.007963 4.727079 5.638552 5.958997 5.404777 48 H 2.666614 3.192120 3.927454 4.234301 3.845797 31 32 33 34 35 31 C 0.000000 32 H 6.485882 0.000000 33 H 3.118427 4.162490 0.000000 34 H 4.435591 5.020110 4.971538 0.000000 35 H 2.833860 7.123858 4.783825 3.479599 0.000000 36 H 7.858927 8.741175 8.550636 5.223976 5.207011 37 H 9.149347 8.377474 9.278909 5.637149 6.817706 38 H 11.045730 9.127304 10.908412 7.027135 8.943015 39 H 9.445615 7.402240 9.505444 5.022529 8.084627 40 H 7.129653 6.475919 7.585992 2.757347 5.630160 41 H 3.369531 5.288581 4.240783 3.171409 4.523045 42 H 3.390734 8.002101 4.862024 6.933427 6.065331 43 H 2.136356 8.015608 4.126207 6.557514 4.577484 44 H 2.809093 5.155181 2.682099 3.643059 2.561364 45 H 4.107626 4.597734 3.789301 2.556659 3.021118 46 H 4.247833 7.419811 6.259213 2.651604 3.062893 47 H 4.427759 8.597277 6.840041 3.881778 2.513497 48 H 3.064319 7.889437 5.745007 3.746689 2.475770 36 37 38 39 40 36 H 0.000000 37 H 2.312877 0.000000 38 H 4.712847 2.457189 0.000000 39 H 6.302132 4.959649 4.305822 0.000000 40 H 4.763123 4.300683 4.958828 2.472910 0.000000 41 H 8.210931 8.808430 10.092381 7.334097 5.433722 42 H 11.095614 12.250380 13.925602 11.576192 9.491759 43 H 9.731310 11.175097 13.144389 11.548668 9.238914 44 H 6.034500 7.109521 9.064464 8.308950 6.115155 45 H 4.830490 5.527200 7.346020 6.681120 4.607135 46 H 5.808968 6.878079 8.454570 6.377215 4.041231 47 H 5.372693 6.965357 8.864416 7.543104 5.155835 48 H 6.703283 8.112592 9.924792 8.087692 5.702722 41 42 43 44 45 41 H 0.000000 42 H 4.291289 0.000000 43 H 4.953930 2.522943 0.000000 44 H 4.477061 5.989579 4.533642 0.000000 45 H 4.567112 7.200578 6.087145 1.772236 0.000000 46 H 3.494833 6.393031 6.056473 4.767275 4.408127 47 H 4.896584 6.872469 5.984035 4.909721 4.823195 48 H 3.556774 5.130746 4.542091 4.415795 4.737550 46 47 48 46 H 0.000000 47 H 1.775401 0.000000 48 H 1.774650 1.771091 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2295883 0.0722156 0.0655257 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2349691822 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-53453.chk" B after Tr= 0.000006 0.000004 -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= 40649283. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 3113. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 2251 835. Iteration 1 A^-1*A deviation from unit magnitude is 4.11D-15 for 3113. Iteration 1 A^-1*A deviation from orthogonality is 3.11D-15 for 2210 1155. Error on total polarization charges = 0.00935 SCF Done: E(RAPF) = -1794.20712089 A.U. after 3 cycles NFock= 3 Conv=0.65D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000021 0.000000208 0.000000011 2 9 0.000000164 0.000000866 0.000000395 3 9 -0.000000070 0.000000700 0.000000130 4 8 -0.000000061 0.000000171 -0.000000161 5 7 0.000000450 -0.000000125 0.000000477 6 7 0.000000281 -0.000000319 0.000000424 7 7 0.000000554 -0.000000184 0.000000645 8 7 -0.000000064 -0.000000107 -0.000000228 9 7 -0.000000402 -0.000001663 -0.000000831 10 6 0.000000473 -0.000000424 0.000000489 11 6 0.000000457 0.000000106 0.000000639 12 6 0.000000314 0.000000227 0.000000372 13 6 0.000000056 0.000000237 0.000000224 14 6 -0.000000102 0.000000362 0.000000015 15 6 -0.000000282 0.000000595 -0.000000189 16 6 -0.000000171 0.000000252 -0.000000045 17 6 -0.000000130 -0.000000088 -0.000000161 18 6 -0.000000163 -0.000000198 -0.000000247 19 6 -0.000000566 -0.000001331 -0.000000908 20 6 -0.000000213 -0.000000548 -0.000000405 21 6 -0.000000185 -0.000000784 -0.000000309 22 6 -0.000000213 -0.000001073 -0.000000521 23 6 -0.000000230 -0.000001167 -0.000000569 24 6 -0.000000353 -0.000000908 -0.000000530 25 6 -0.000000264 -0.000000629 -0.000000501 26 6 0.000000184 0.000000490 0.000000273 27 6 0.000000033 0.000000474 0.000000126 28 6 0.000000056 0.000000763 0.000000083 29 6 0.000000117 0.000000956 0.000000432 30 6 0.000000222 0.000000986 0.000000460 31 6 0.000000176 0.000000850 0.000000220 32 1 0.000000505 -0.000000651 0.000000500 33 1 0.000000537 0.000000271 0.000000728 34 1 -0.000000066 -0.000000088 -0.000000100 35 1 0.000000040 0.000000564 0.000000192 36 1 -0.000000130 -0.000000189 -0.000000200 37 1 -0.000000123 -0.000000726 -0.000000277 38 1 -0.000000246 -0.000001212 -0.000000523 39 1 -0.000000429 -0.000000942 -0.000000726 40 1 -0.000000306 -0.000000448 -0.000000494 41 1 -0.000000033 0.000000279 0.000000029 42 1 0.000000157 0.000001129 0.000000430 43 1 0.000000304 0.000001175 0.000000582 44 1 0.000000371 0.000000253 0.000000551 45 1 0.000000252 -0.000000024 0.000000299 46 1 -0.000000318 0.000000437 -0.000000338 47 1 -0.000000319 0.000000694 -0.000000299 48 1 -0.000000239 0.000000784 -0.000000161 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001663 RMS 0.000000498 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000374 RMS 0.000000054 Search for a local minimum. Step number 239 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 239 DE= -8.64D-12 DEPred=-5.45D-12 R= 1.59D+00 Trust test= 1.59D+00 RLast= 4.09D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 0 -1 0 -1 0 0 0 -1 0 -1 -1 0 -1 -1 ITU= -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 ITU= 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 -1 -1 0 0 -1 0 -1 ITU= -1 -1 0 -1 0 0 0 -1 -1 0 -1 -1 0 0 -1 0 0 -1 -1 -1 ITU= -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 0 Eigenvalues --- 0.00222 0.00286 0.00302 0.00402 0.00504 Eigenvalues --- 0.00813 0.00948 0.01268 0.01473 0.01637 Eigenvalues --- 0.01795 0.01929 0.02049 0.02068 0.02079 Eigenvalues --- 0.02129 0.02143 0.02154 0.02175 0.02186 Eigenvalues --- 0.02195 0.02202 0.02213 0.02229 0.02234 Eigenvalues --- 0.02255 0.02268 0.02290 0.02305 0.02413 Eigenvalues --- 0.02476 0.02502 0.03123 0.04586 0.04694 Eigenvalues --- 0.04884 0.05088 0.05497 0.05563 0.05582 Eigenvalues --- 0.05801 0.06104 0.06284 0.06627 0.07318 Eigenvalues --- 0.07400 0.08459 0.08638 0.09900 0.12600 Eigenvalues --- 0.15078 0.15507 0.15784 0.15944 0.15959 Eigenvalues --- 0.15994 0.16001 0.16002 0.16011 0.16021 Eigenvalues --- 0.16026 0.16121 0.16191 0.16967 0.18637 Eigenvalues --- 0.19119 0.19349 0.20690 0.21998 0.22062 Eigenvalues --- 0.22355 0.22818 0.23015 0.23409 0.23760 Eigenvalues --- 0.23982 0.24477 0.24678 0.24852 0.24981 Eigenvalues --- 0.25087 0.25173 0.25808 0.26404 0.26583 Eigenvalues --- 0.27226 0.28521 0.29405 0.30088 0.31096 Eigenvalues --- 0.32188 0.33623 0.34445 0.34502 0.34532 Eigenvalues --- 0.34671 0.34741 0.34816 0.34997 0.35354 Eigenvalues --- 0.35415 0.35439 0.35466 0.35496 0.35577 Eigenvalues --- 0.35686 0.35982 0.36126 0.36543 0.37110 Eigenvalues --- 0.39627 0.40892 0.41299 0.42137 0.42340 Eigenvalues --- 0.42872 0.44216 0.45320 0.45568 0.46570 Eigenvalues --- 0.46785 0.46879 0.47225 0.47366 0.47549 Eigenvalues --- 0.47935 0.48504 0.49181 0.51298 0.51475 Eigenvalues --- 0.52637 0.53756 0.54057 0.56218 0.59269 Eigenvalues --- 0.65091 0.67583 1.26679 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 239 238 237 236 235 234 233 232 231 230 RFO step: Lambda=-4.18047836D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.21648125D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002005 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28399 -0.00000 0.00000 -0.00000 -0.00000 3.28399 R2 3.24078 -0.00000 0.00000 -0.00000 -0.00000 3.24078 R3 2.56039 0.00000 0.00000 0.00000 0.00000 2.56039 R4 2.54003 -0.00000 0.00000 -0.00000 -0.00000 2.54003 R5 2.65202 -0.00000 0.00000 -0.00000 -0.00000 2.65202 R6 1.84701 0.00000 0.00000 0.00000 0.00000 1.84701 R7 2.55187 -0.00000 0.00000 -0.00000 -0.00000 2.55187 R8 2.54375 0.00000 0.00000 0.00000 0.00000 2.54375 R9 2.73198 -0.00000 0.00000 -0.00000 -0.00000 2.73198 R10 2.49770 0.00000 0.00000 0.00000 0.00000 2.49770 R11 2.56659 0.00000 0.00000 -0.00000 -0.00000 2.56659 R12 2.49785 -0.00000 0.00000 -0.00000 -0.00000 2.49785 R13 2.46561 0.00000 0.00000 0.00000 0.00000 2.46561 R14 2.60519 -0.00000 0.00000 0.00000 0.00000 2.60519 R15 2.19787 0.00000 0.00000 0.00000 0.00000 2.19787 R16 2.04441 0.00000 0.00000 0.00000 0.00000 2.04441 R17 2.04293 -0.00000 0.00000 -0.00000 -0.00000 2.04293 R18 2.93706 0.00000 0.00000 0.00000 0.00000 2.93706 R19 2.06209 -0.00000 0.00000 -0.00000 -0.00000 2.06209 R20 2.06233 -0.00000 0.00000 -0.00000 -0.00000 2.06233 R21 2.95973 0.00000 0.00000 0.00000 0.00000 2.95973 R22 2.88182 0.00000 0.00000 0.00000 0.00000 2.88182 R23 2.89967 0.00000 0.00000 0.00000 0.00000 2.89967 R24 2.84265 -0.00000 0.00000 0.00000 0.00000 2.84265 R25 2.06638 -0.00000 0.00000 -0.00000 -0.00000 2.06638 R26 2.06435 0.00000 0.00000 0.00000 0.00000 2.06435 R27 2.06555 -0.00000 0.00000 -0.00000 -0.00000 2.06555 R28 2.06492 0.00000 0.00000 0.00000 0.00000 2.06492 R29 2.59246 0.00000 0.00000 0.00000 0.00000 2.59246 R30 2.04197 -0.00000 0.00000 -0.00000 -0.00000 2.04197 R31 2.77702 0.00000 0.00000 -0.00000 -0.00000 2.77702 R32 2.70086 -0.00000 0.00000 -0.00000 -0.00000 2.70086 R33 2.65142 0.00000 0.00000 0.00000 0.00000 2.65142 R34 2.65026 0.00000 0.00000 0.00000 0.00000 2.65026 R35 2.61765 -0.00000 0.00000 -0.00000 -0.00000 2.61765 R36 2.05050 -0.00000 0.00000 -0.00000 -0.00000 2.05050 R37 2.65080 -0.00000 0.00000 0.00000 0.00000 2.65080 R38 2.04971 -0.00000 0.00000 -0.00000 -0.00000 2.04971 R39 2.64891 -0.00000 0.00000 -0.00000 -0.00000 2.64891 R40 2.61958 -0.00000 0.00000 0.00000 0.00000 2.61958 R41 2.04993 -0.00000 0.00000 -0.00000 -0.00000 2.04993 R42 2.04882 0.00000 0.00000 -0.00000 -0.00000 2.04882 R43 2.63789 0.00000 0.00000 0.00000 0.00000 2.63789 R44 2.63943 0.00000 0.00000 0.00000 0.00000 2.63943 R45 2.62049 0.00000 0.00000 0.00000 0.00000 2.62049 R46 2.04610 0.00000 0.00000 0.00000 0.00000 2.04610 R47 2.61997 -0.00000 0.00000 -0.00000 -0.00000 2.61997 R48 2.62934 -0.00000 0.00000 -0.00000 -0.00000 2.62934 R49 2.04877 -0.00000 0.00000 -0.00000 -0.00000 2.04877 R50 2.61846 -0.00000 0.00000 -0.00000 -0.00000 2.61846 R51 2.04931 -0.00000 0.00000 -0.00000 -0.00000 2.04931 A1 1.56409 -0.00000 0.00000 0.00000 0.00000 1.56409 A2 1.85758 0.00000 0.00000 -0.00000 -0.00000 1.85758 A3 1.91338 0.00000 0.00000 0.00000 0.00000 1.91338 A4 2.11061 -0.00000 0.00000 -0.00000 -0.00000 2.11061 A5 2.25878 -0.00000 0.00000 -0.00000 -0.00000 2.25878 A6 1.78733 -0.00000 0.00000 -0.00000 -0.00000 1.78733 A7 1.78476 -0.00000 0.00000 0.00000 0.00000 1.78476 A8 1.96107 -0.00000 0.00000 -0.00000 -0.00000 1.96107 A9 2.01072 0.00000 0.00000 0.00000 0.00000 2.01072 A10 2.12132 -0.00000 0.00000 -0.00000 -0.00000 2.12132 A11 2.15113 0.00000 0.00000 0.00000 0.00000 2.15113 A12 1.92858 -0.00000 0.00000 -0.00000 -0.00000 1.92858 A13 2.14607 0.00000 0.00000 -0.00000 -0.00000 2.14607 A14 2.20848 0.00000 0.00000 0.00000 0.00000 2.20848 A15 1.96939 -0.00000 0.00000 -0.00000 -0.00000 1.96939 A16 1.89858 0.00000 0.00000 0.00000 0.00000 1.89858 A17 1.85784 0.00000 0.00000 -0.00000 -0.00000 1.85784 A18 1.92835 0.00000 0.00000 0.00000 0.00000 1.92835 A19 1.91199 0.00000 0.00000 -0.00000 -0.00000 1.91199 A20 1.89515 -0.00000 0.00000 -0.00000 -0.00000 1.89515 A21 1.91794 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000129 0.000006 NO RMS Displacement 0.000020 0.000004 NO Predicted change in Energy=-9.107873D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965007 7.977804 6.696179 2 9 0 -2.000554 10.814038 2.790447 3 9 0 2.384589 9.355871 -0.047432 4 8 0 1.084284 8.430106 4.473322 5 7 0 1.112237 11.209729 5.093614 6 7 0 2.117115 10.937273 5.953584 7 7 0 2.694604 12.634666 4.573015 8 7 0 -0.488046 7.380431 6.491700 9 7 0 3.764726 4.202474 11.976113 10 6 0 3.038860 11.816493 5.600993 11 6 0 1.474421 12.219243 4.280175 12 6 0 -0.110565 10.438700 5.111385 13 6 0 -0.053999 9.196426 4.179094 14 6 0 -1.351654 8.342118 4.377333 15 6 0 -1.365911 7.116380 3.454369 16 6 0 -1.473553 7.894172 5.808173 17 6 0 -2.183212 7.277918 8.052647 18 6 0 -0.863216 7.031635 7.771603 19 6 0 2.980869 4.684910 11.265099 20 6 0 0.124510 6.436284 8.682369 21 6 0 -0.109850 6.366550 10.063972 22 6 0 0.820454 5.791091 10.913778 23 6 0 2.016713 5.277025 10.391877 24 6 0 2.266435 5.348608 9.014414 25 6 0 1.326452 5.923451 8.173225 26 6 0 0.067773 9.647529 2.727445 27 6 0 1.184454 9.289980 1.969985 28 6 0 1.297011 9.716446 0.655299 29 6 0 0.330566 10.498859 0.042114 30 6 0 -0.788110 10.862857 0.785098 31 6 0 -0.898399 10.436321 2.098822 32 1 0 3.991823 11.872381 6.110062 33 1 0 0.826381 12.616671 3.511537 34 1 0 0.907644 7.989444 5.327672 35 1 0 -2.211413 8.975232 4.141370 36 1 0 -2.733406 7.070020 8.959112 37 1 0 -1.019849 6.780929 10.485375 38 1 0 0.631555 5.744493 11.980848 39 1 0 3.191779 4.951553 8.610892 40 1 0 1.515274 5.972383 7.106725 41 1 0 1.959303 8.679497 2.416377 42 1 0 0.452554 10.813419 -0.988216 43 1 0 -1.576566 11.472914 0.358253 44 1 0 -0.940308 11.089425 4.830624 45 1 0 -0.256491 10.114573 6.143209 46 1 0 -0.483929 6.497377 3.634077 47 1 0 -2.259256 6.513444 3.636411 48 1 0 -1.368451 7.423871 2.405821 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.922310 0.000000 3 F 8.717427 5.423034 0.000000 4 O 4.641382 4.246343 4.794273 0.000000 5 N 5.444032 3.892379 5.611241 2.848131 0.000000 6 N 5.927721 5.193825 6.211648 3.089304 1.350393 7 N 7.630556 5.341979 5.674076 4.503487 2.192111 8 N 2.556170 5.270352 7.410441 2.765481 4.379392 9 N 9.349873 12.701484 13.154007 9.019396 10.173796 10 C 7.209812 5.856602 6.195760 4.069352 2.082660 11 C 6.598137 4.033528 5.268348 3.814063 1.346097 12 C 4.088450 3.016569 5.831956 2.422651 1.445700 13 C 4.036673 2.886882 4.882177 1.403391 2.499969 14 C 2.848277 3.008267 5.879264 2.439416 3.847988 15 C 3.715978 3.810019 5.598587 2.961013 5.058047 16 C 1.737810 4.232023 7.163095 2.934550 4.264953 17 C 1.714949 6.342575 9.528587 4.981529 5.922416 18 C 2.543481 6.357046 8.779956 4.077638 5.341396 19 C 8.189727 11.584495 12.253439 7.984469 9.173455 20 C 3.983259 7.641687 9.478469 4.755267 6.053144 21 C 4.700010 8.732645 10.835071 6.077794 7.046584 22 C 6.074502 9.958745 11.631952 6.965162 7.957455 23 C 6.765347 10.226372 11.213897 6.770571 8.005414 24 C 6.297211 9.317504 9.909044 5.613788 7.145459 25 C 4.981832 7.997569 8.971084 4.475627 6.121652 26 C 5.266553 2.375434 3.626658 2.358708 3.021610 27 C 6.424698 3.624940 2.348326 2.648796 3.667112 28 C 7.594729 4.078909 1.344125 4.034504 4.686435 29 C 7.841754 3.617567 2.352329 4.948074 5.160813 30 C 6.928441 2.343892 3.609727 4.798660 4.721753 31 C 5.608107 1.354903 4.068389 3.687030 3.689119 32 H 7.994295 6.931704 6.843301 4.793950 3.124786 33 H 6.784958 3.429434 5.072189 4.303356 2.136391 34 H 4.107356 4.782621 5.739358 0.977393 3.235255 35 H 2.844261 2.291432 6.230103 3.356929 4.116600 36 H 2.449199 7.253080 10.608338 6.045404 6.846039 37 H 4.424270 8.742979 11.364883 6.579661 7.295969 38 H 6.771312 10.820895 12.680485 7.986264 8.805331 39 H 7.122523 9.757388 9.747622 5.801839 7.473988 40 H 4.925767 7.377868 7.961511 3.627804 5.625376 41 H 6.561853 4.514052 2.590116 2.249196 3.779841 42 H 8.875267 4.505112 2.596590 5.992300 6.130326 43 H 7.369727 2.555279 4.509679 5.768241 5.451841 44 H 4.154743 2.315660 6.152689 3.361341 2.072819 45 H 3.493940 3.843438 6.773107 2.724634 2.043143 46 H 4.209974 4.652465 5.472923 2.626607 5.185003 47 H 3.464768 4.390638 6.573841 3.943764 5.962005 48 H 4.611183 3.469975 4.882251 3.361991 5.264101 6 7 8 9 10 6 N 0.000000 7 N 2.262876 0.000000 8 N 4.441572 6.435650 0.000000 9 N 9.183845 11.271774 7.633103 0.000000 10 C 1.321727 1.358182 5.736817 9.957024 0.000000 11 C 2.203814 1.321808 5.670646 11.346433 2.086681 12 C 2.433194 3.602927 3.376502 10.051512 3.472307 13 C 3.300470 4.419444 2.972269 10.015774 4.295618 14 C 4.609963 5.902242 2.478146 10.052635 5.731077 15 C 5.742540 6.941947 3.172656 10.365057 6.789776 16 C 4.708982 6.432063 1.304747 8.894476 5.982424 17 C 6.024099 8.037144 2.306654 7.760793 7.340253 18 C 5.238471 7.367700 1.378609 6.862937 6.544663 19 C 8.249261 10.395410 6.487260 1.163064 9.107411 20 C 5.628112 7.868425 2.462858 5.393499 6.850910 21 C 6.538056 8.792318 3.732575 4.832375 7.715856 22 C 7.264162 9.515894 4.877802 3.510128 8.333816 23 C 7.193534 9.404976 5.090139 2.592299 8.170801 24 C 6.373708 8.543769 4.252006 3.511433 7.354021 25 C 5.539888 7.737813 2.871013 4.834140 6.654071 26 C 4.033759 4.385128 4.429253 11.351385 4.667873 27 C 4.410498 4.499249 5.185513 11.517948 4.796490 28 C 5.498619 5.081119 6.535057 12.831771 5.648374 29 C 6.191077 5.538899 7.210539 13.923299 6.322354 30 C 5.929512 5.442143 6.691983 13.795936 6.224787 31 C 4.919702 4.885081 5.366957 12.576425 5.447210 32 H 2.100819 2.150900 6.355508 9.658654 1.081856 33 H 3.232641 2.148794 6.166628 12.291527 3.146614 34 H 3.247196 5.033966 1.916718 8.167363 4.388974 35 H 5.086244 6.135696 3.322264 10.948820 6.145619 36 H 6.893215 8.925605 3.350541 7.716919 8.192987 37 H 6.903106 9.111498 4.073286 5.635857 8.104765 38 H 8.093193 10.325050 5.836141 3.492077 9.130545 39 H 6.636643 8.693782 4.891986 3.494868 7.497351 40 H 5.132454 7.224716 2.524707 5.648323 6.224321 41 H 4.199321 4.564550 4.928017 10.709428 4.598692 42 H 7.139656 6.266659 8.283675 14.924775 7.149323 43 H 6.725914 6.112019 7.453353 14.709296 6.993321 44 H 3.260679 3.958120 4.089052 10.982961 4.117752 45 H 2.519286 4.186327 2.765971 9.227452 3.748316 46 H 5.644309 6.975026 2.990955 9.638839 6.676211 47 H 6.640194 7.930152 3.470090 10.544172 7.749319 48 H 6.089317 6.953957 4.179881 11.327727 6.994901 11 12 13 14 15 11 C 0.000000 12 C 2.524565 0.000000 13 C 3.388763 1.554224 0.000000 14 C 4.798775 2.544560 1.566221 0.000000 15 C 5.898191 3.919107 2.563772 1.534438 0.000000 16 C 5.452666 2.969490 2.522875 1.504267 2.481318 17 C 7.212941 4.789304 4.818572 3.915603 4.673139 18 C 6.675769 4.387634 4.271683 3.671104 4.347228 19 C 10.383868 8.973921 8.931723 8.921169 9.263587 20 C 7.392171 5.369033 5.284859 4.934025 5.478674 21 C 8.379513 6.411749 6.530169 6.146773 6.769548 22 C 9.260319 7.492318 7.597167 7.345128 7.885389 23 C 9.265062 7.684517 7.632052 7.544232 7.934379 24 C 8.381284 6.840526 6.600791 6.599560 6.872630 25 C 7.403697 5.641573 5.345193 5.237461 5.562328 26 C 3.317129 2.518119 1.524994 2.537912 2.998430 27 C 3.741877 3.586785 2.534301 3.622929 3.665010 28 C 4.408537 4.728596 3.809564 4.770507 4.656854 29 C 4.714795 5.088784 4.354173 5.125965 5.095359 30 C 4.378858 4.399515 3.851639 4.424461 4.636265 31 C 3.683394 3.113876 2.564738 3.127737 3.616363 32 H 3.131471 4.458967 5.220925 6.634595 7.640521 33 H 1.081069 2.860235 3.594271 4.874961 5.921369 34 H 4.394279 2.661275 1.923745 2.476278 3.072549 35 H 4.912051 2.737924 2.169051 1.093480 2.154571 36 H 8.130976 5.747374 5.877874 4.951785 5.672247 37 H 8.619812 6.563982 6.821780 6.313129 7.047506 38 H 10.096196 8.353194 8.558808 8.276123 8.864129 39 H 8.632713 7.298000 6.942251 7.075431 7.214480 40 H 6.856699 5.154873 4.629049 4.613513 4.790580 41 H 4.029722 3.826515 2.725394 3.862850 3.818090 42 H 5.547657 6.136990 5.438046 6.176698 6.058999 43 H 5.024640 5.080455 4.701004 5.099556 5.348804 44 H 2.722205 1.091211 2.189402 2.814671 4.226145 45 H 3.300998 1.091336 2.177555 2.731171 4.177300 46 H 6.082132 4.225620 2.786888 2.169895 1.092406 47 H 6.849155 4.711693 3.515118 2.171810 1.093040 48 H 5.881388 4.241644 2.830941 2.174930 1.092708 16 17 18 19 20 16 C 0.000000 17 C 2.433321 0.000000 18 C 2.229695 1.371871 0.000000 19 C 7.740755 6.611450 5.699879 0.000000 20 C 3.597256 2.535839 1.469538 4.230437 0.000000 21 C 4.722833 3.029002 2.502969 3.717951 1.403073 22 C 5.979350 4.406670 3.774514 2.452439 2.424829 23 C 6.327856 5.207201 4.270654 1.429236 2.801202 24 C 5.545033 4.944350 3.764555 2.452854 2.425106 25 C 4.161399 3.763889 2.486768 3.718974 1.402459 26 C 3.865337 6.248181 5.757879 10.295885 6.765828 27 C 4.872881 7.237980 6.553766 10.527722 7.370426 28 C 6.127709 8.531068 7.906742 11.862528 8.750319 29 C 6.579261 8.992340 8.555218 12.914391 9.549920 30 C 5.874879 8.222856 7.968385 12.735880 9.099138 31 C 4.533498 6.861070 6.616160 11.495568 7.771083 32 H 6.766655 7.938122 7.054427 8.902594 7.150106 33 H 5.732908 7.627688 7.224647 11.299221 8.088715 34 H 2.431061 4.181525 3.166409 7.104312 3.778836 35 H 2.119283 4.263773 4.332874 9.803784 5.702935 36 H 3.492116 1.080562 2.215685 6.607516 2.940390 37 H 4.829222 2.742003 2.729826 4.583340 2.163138 38 H 6.866915 5.070017 4.648529 2.674750 3.408171 39 H 6.187048 5.883378 4.634019 2.675892 3.408471 40 H 3.783200 4.034599 2.687247 4.593216 2.152228 41 H 4.889327 7.133891 6.273796 9.762182 6.903704 42 H 7.643480 10.059037 9.631592 13.931788 10.620129 43 H 6.520708 8.784629 8.671308 13.631086 9.876852 44 H 3.383724 5.143328 5.012081 9.889181 6.133636 45 H 2.554148 3.924898 3.538967 8.136062 4.485790 46 H 2.767144 4.797976 4.189083 8.574518 5.085193 47 H 2.690778 4.482560 4.395141 9.433945 5.581217 48 H 3.436310 5.707169 5.403770 10.242329 6.526815 21 22 23 24 25 21 C 0.000000 22 C 1.385203 0.000000 23 C 2.411816 1.402741 0.000000 24 C 2.790073 2.427805 1.401745 0.000000 25 C 2.415414 2.790016 2.411793 1.386223 0.000000 26 C 8.038719 9.080457 9.035662 7.927220 6.716364 27 C 8.702546 9.610732 9.366148 8.144267 7.059311 28 C 10.085841 10.994176 10.725082 9.481170 8.420622 29 C 10.849313 11.857325 11.714445 10.524962 9.383022 30 C 10.333166 11.441174 11.461184 10.366235 9.135289 31 C 8.979336 10.111186 10.192692 9.150214 7.887606 32 H 7.922834 8.373492 8.107634 7.346553 6.837442 33 H 9.103568 10.068851 10.130468 9.229310 8.171940 34 H 5.108974 6.003744 5.850933 4.734173 3.541313 35 H 6.804338 8.074434 8.403727 7.546528 6.171362 36 H 2.932343 4.252799 5.275536 5.288169 4.291234 37 H 1.085076 2.133078 3.389864 3.874911 3.403885 38 H 2.147335 1.084662 2.159171 3.410174 3.874649 39 H 3.874843 3.410468 2.158383 1.084778 2.148391 40 H 3.397309 3.874183 3.395171 2.143039 1.084191 41 H 8.253292 9.046861 8.671142 7.397516 6.413859 42 H 11.926517 12.923490 12.751657 11.541530 10.421491 43 H 11.064683 12.224890 12.327786 11.278515 10.014881 44 H 7.098108 8.256960 8.570618 7.793861 6.557321 45 H 5.426009 6.527683 6.827922 6.109288 4.918554 46 H 6.442096 7.429287 7.308237 6.150788 4.920440 47 H 6.779017 7.935142 8.090053 7.124720 5.812750 48 H 7.832578 8.935469 8.935623 7.822571 6.540390 26 27 28 29 30 26 C 0.000000 27 C 1.395910 0.000000 28 C 2.410304 1.386701 0.000000 29 C 2.829280 2.430473 1.386428 0.000000 30 C 2.445868 2.787276 2.383030 1.391386 0.000000 31 C 1.396728 2.380961 2.724299 2.396730 1.385629 32 H 5.638283 5.629419 6.454806 7.218820 7.226489 33 H 3.163240 3.683948 4.097670 4.094858 3.621590 34 H 3.196218 3.611383 4.996520 5.879397 5.636228 35 H 2.765113 4.043005 5.001112 5.058358 4.105299 36 H 7.302317 8.314190 9.602143 10.032832 9.218693 37 H 8.341810 9.146921 10.517390 11.167288 10.526691 38 H 10.058678 10.634546 12.020287 12.854103 12.391849 39 H 8.150248 8.182478 9.464977 10.601089 10.584237 40 H 5.897461 6.123887 7.462341 8.473561 8.317769 41 H 2.147496 1.082750 2.148322 3.405875 3.869937 42 H 3.913246 3.406977 2.148860 1.084163 2.164793 43 H 3.413056 3.871190 3.380956 2.164689 1.084449 44 H 2.742016 3.991976 4.931938 4.989361 4.054724 45 H 3.462762 4.491334 5.717432 6.141308 5.436166 46 H 3.324126 3.653948 4.733631 5.438516 5.221745 47 H 4.007964 4.727079 5.638553 5.959000 5.404780 48 H 2.666615 3.192122 3.927456 4.234302 3.845798 31 32 33 34 35 31 C 0.000000 32 H 6.485876 0.000000 33 H 3.118422 4.162490 0.000000 34 H 4.435592 5.020109 4.971537 0.000000 35 H 2.833864 7.123858 4.783822 3.479599 0.000000 36 H 7.858932 8.741194 8.550643 5.223978 5.207010 37 H 9.149367 8.377536 9.278948 5.637166 6.817712 38 H 11.045744 9.127351 10.908438 7.027146 8.943018 39 H 9.445596 7.402167 9.505396 5.022507 8.084621 40 H 7.129632 6.475848 7.585942 2.757314 5.630154 41 H 3.369531 5.288569 4.240782 3.171404 4.523045 42 H 3.390734 8.002086 4.862020 6.933425 6.065335 43 H 2.136356 8.015600 4.126201 6.557514 4.577490 44 H 2.809101 5.155181 2.682101 3.643057 2.561365 45 H 4.107631 4.597734 3.789301 2.556655 3.021122 46 H 4.247831 7.419806 6.259208 2.651604 3.062893 47 H 4.427762 8.597276 6.840039 3.881778 2.513499 48 H 3.064319 7.889435 5.745004 3.746691 2.475770 36 37 38 39 40 36 H 0.000000 37 H 2.312863 0.000000 38 H 4.712842 2.457188 0.000000 39 H 6.302141 4.959648 4.305822 0.000000 40 H 4.763132 4.300683 4.958827 2.472909 0.000000 41 H 8.210927 8.808442 10.092387 7.334069 5.433691 42 H 11.095616 12.250397 13.925612 11.576168 9.491736 43 H 9.731317 11.175118 13.144403 11.548649 9.238896 44 H 6.034503 7.109548 9.064477 8.308912 6.115115 45 H 4.830500 5.527233 7.346037 6.681078 4.607088 46 H 5.808965 6.878074 8.454569 6.377232 4.041252 47 H 5.372685 6.965342 8.864407 7.543125 5.155861 48 H 6.703278 8.112589 9.924791 8.087704 5.702735 41 42 43 44 45 41 H 0.000000 42 H 4.291290 0.000000 43 H 4.953930 2.522942 0.000000 44 H 4.477063 5.989586 4.533652 0.000000 45 H 4.567107 7.200580 6.087151 1.772235 0.000000 46 H 3.494828 6.393027 6.056471 4.767275 4.408127 47 H 4.896582 6.872472 5.984040 4.909722 4.823198 48 H 3.556776 5.130748 4.542092 4.415797 4.737553 46 47 48 46 H 0.000000 47 H 1.775401 0.000000 48 H 1.774650 1.771091 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2295882 0.0722157 0.0655256 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2351838097 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-53453.chk" B after Tr= -0.000011 -0.000007 0.000010 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40649283. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 251. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2822 389. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 221. Iteration 1 A^-1*A deviation from orthogonality is 2.93D-15 for 1614 1397. Error on total polarization charges = 0.00935 SCF Done: E(RAPF) = -1794.20712089 A.U. after 4 cycles NFock= 4 Conv=0.22D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000118 0.000000292 -0.000000067 2 9 0.000000337 0.000000755 0.000000551 3 9 0.000000016 0.000000692 0.000000052 4 8 0.000000002 -0.000000050 0.000000076 5 7 0.000000308 0.000000041 0.000000433 6 7 0.000000443 -0.000000357 0.000000289 7 7 0.000000586 -0.000000151 0.000000712 8 7 -0.000000297 0.000000014 -0.000000192 9 7 -0.000000500 -0.000001630 -0.000000912 10 6 0.000000473 -0.000000402 0.000000590 11 6 0.000000521 -0.000000037 0.000000653 12 6 0.000000164 -0.000000008 0.000000371 13 6 0.000000033 0.000000394 0.000000012 14 6 -0.000000023 0.000000538 0.000000022 15 6 -0.000000191 0.000000582 -0.000000221 16 6 0.000000172 0.000000097 -0.000000059 17 6 -0.000000127 -0.000000136 -0.000000095 18 6 -0.000000135 -0.000000263 -0.000000301 19 6 -0.000000239 -0.000001493 -0.000000618 20 6 -0.000000203 -0.000000570 -0.000000267 21 6 -0.000000201 -0.000000729 -0.000000411 22 6 -0.000000235 -0.000001043 -0.000000509 23 6 -0.000000418 -0.000001084 -0.000000655 24 6 -0.000000367 -0.000000909 -0.000000680 25 6 -0.000000291 -0.000000650 -0.000000504 26 6 -0.000000016 0.000000566 0.000000171 27 6 -0.000000014 0.000000546 0.000000108 28 6 0.000000040 0.000000667 0.000000331 29 6 0.000000139 0.000000999 0.000000267 30 6 0.000000216 0.000001005 0.000000406 31 6 0.000000229 0.000000685 0.000000567 32 1 0.000000483 -0.000000610 0.000000500 33 1 0.000000514 0.000000285 0.000000687 34 1 -0.000000082 -0.000000030 -0.000000111 35 1 -0.000000003 0.000000614 0.000000101 36 1 -0.000000078 -0.000000199 -0.000000156 37 1 -0.000000115 -0.000000684 -0.000000284 38 1 -0.000000210 -0.000001209 -0.000000488 39 1 -0.000000418 -0.000000988 -0.000000708 40 1 -0.000000343 -0.000000459 -0.000000490 41 1 -0.000000072 0.000000348 -0.000000069 42 1 0.000000154 0.000001142 0.000000387 43 1 0.000000263 0.000001194 0.000000579 44 1 0.000000326 0.000000340 0.000000404 45 1 0.000000237 -0.000000055 0.000000297 46 1 -0.000000371 0.000000453 -0.000000352 47 1 -0.000000355 0.000000700 -0.000000278 48 1 -0.000000233 0.000000797 -0.000000140 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001630 RMS 0.000000499 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000384 RMS 0.000000055 Search for a local minimum. Step number 240 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 240 DE= 2.68D-11 DEPred=-9.11D-12 R=-2.95D+00 Trust test=-2.95D+00 RLast= 5.88D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 0 0 -1 0 -1 0 0 0 -1 0 -1 -1 0 -1 ITU= -1 -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 ITU= -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 -1 -1 0 0 -1 0 ITU= -1 -1 -1 0 -1 0 0 0 -1 -1 0 -1 -1 0 0 -1 0 0 -1 -1 ITU= -1 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 Eigenvalues --- 0.00222 0.00286 0.00302 0.00402 0.00504 Eigenvalues --- 0.00813 0.00948 0.01268 0.01473 0.01637 Eigenvalues --- 0.01795 0.01929 0.02049 0.02068 0.02079 Eigenvalues --- 0.02129 0.02143 0.02154 0.02175 0.02186 Eigenvalues --- 0.02195 0.02202 0.02213 0.02229 0.02234 Eigenvalues --- 0.02255 0.02268 0.02290 0.02305 0.02413 Eigenvalues --- 0.02476 0.02502 0.03123 0.04586 0.04694 Eigenvalues --- 0.04884 0.05088 0.05497 0.05563 0.05582 Eigenvalues --- 0.05801 0.06104 0.06284 0.06627 0.07318 Eigenvalues --- 0.07400 0.08459 0.08638 0.09900 0.12600 Eigenvalues --- 0.15078 0.15507 0.15784 0.15944 0.15959 Eigenvalues --- 0.15994 0.16001 0.16002 0.16011 0.16021 Eigenvalues --- 0.16026 0.16121 0.16191 0.16967 0.18637 Eigenvalues --- 0.19119 0.19349 0.20690 0.21998 0.22062 Eigenvalues --- 0.22355 0.22818 0.23015 0.23409 0.23760 Eigenvalues --- 0.23982 0.24477 0.24678 0.24852 0.24981 Eigenvalues --- 0.25087 0.25173 0.25808 0.26404 0.26583 Eigenvalues --- 0.27226 0.28521 0.29405 0.30088 0.31096 Eigenvalues --- 0.32188 0.33623 0.34445 0.34502 0.34532 Eigenvalues --- 0.34671 0.34741 0.34816 0.34997 0.35354 Eigenvalues --- 0.35415 0.35439 0.35466 0.35496 0.35577 Eigenvalues --- 0.35686 0.35982 0.36126 0.36543 0.37110 Eigenvalues --- 0.39627 0.40892 0.41299 0.42137 0.42340 Eigenvalues --- 0.42872 0.44216 0.45320 0.45568 0.46570 Eigenvalues --- 0.46785 0.46879 0.47225 0.47366 0.47549 Eigenvalues --- 0.47935 0.48504 0.49181 0.51298 0.51475 Eigenvalues --- 0.52637 0.53756 0.54057 0.56218 0.59269 Eigenvalues --- 0.65091 0.67583 1.26679 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 240 239 238 237 236 235 234 233 232 231 RFO step: Lambda=-3.71736966D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.21648121D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001693 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28399 0.00000 0.00000 0.00000 0.00000 3.28399 R2 3.24078 0.00000 0.00000 0.00000 0.00000 3.24078 R3 2.56039 -0.00000 0.00000 -0.00000 -0.00000 2.56039 R4 2.54003 0.00000 0.00000 0.00000 0.00000 2.54003 R5 2.65202 0.00000 0.00000 0.00000 0.00000 2.65202 R6 1.84701 -0.00000 0.00000 -0.00000 -0.00000 1.84701 R7 2.55187 0.00000 0.00000 0.00000 0.00000 2.55187 R8 2.54375 -0.00000 0.00000 -0.00000 -0.00000 2.54375 R9 2.73198 0.00000 0.00000 0.00000 0.00000 2.73198 R10 2.49770 -0.00000 0.00000 -0.00000 -0.00000 2.49770 R11 2.56659 -0.00000 0.00000 0.00000 0.00000 2.56659 R12 2.49785 0.00000 0.00000 0.00000 0.00000 2.49785 R13 2.46561 -0.00000 0.00000 -0.00000 -0.00000 2.46561 R14 2.60519 0.00000 0.00000 -0.00000 -0.00000 2.60519 R15 2.19787 -0.00000 0.00000 -0.00000 -0.00000 2.19787 R16 2.04441 -0.00000 0.00000 -0.00000 -0.00000 2.04441 R17 2.04293 0.00000 0.00000 0.00000 0.00000 2.04293 R18 2.93706 -0.00000 0.00000 -0.00000 -0.00000 2.93706 R19 2.06209 0.00000 0.00000 0.00000 0.00000 2.06209 R20 2.06233 0.00000 0.00000 0.00000 0.00000 2.06233 R21 2.95973 -0.00000 0.00000 -0.00000 -0.00000 2.95973 R22 2.88182 -0.00000 0.00000 -0.00000 -0.00000 2.88182 R23 2.89967 -0.00000 0.00000 -0.00000 -0.00000 2.89967 R24 2.84265 0.00000 0.00000 -0.00000 -0.00000 2.84265 R25 2.06638 0.00000 0.00000 0.00000 0.00000 2.06638 R26 2.06435 -0.00000 0.00000 -0.00000 -0.00000 2.06435 R27 2.06555 0.00000 0.00000 0.00000 0.00000 2.06555 R28 2.06492 -0.00000 0.00000 -0.00000 -0.00000 2.06492 R29 2.59246 -0.00000 0.00000 -0.00000 -0.00000 2.59246 R30 2.04197 0.00000 0.00000 0.00000 0.00000 2.04197 R31 2.77702 0.00000 0.00000 0.00000 0.00000 2.77702 R32 2.70086 0.00000 0.00000 0.00000 0.00000 2.70086 R33 2.65142 -0.00000 0.00000 -0.00000 -0.00000 2.65142 R34 2.65026 0.00000 0.00000 0.00000 0.00000 2.65026 R35 2.61765 0.00000 0.00000 0.00000 0.00000 2.61765 R36 2.05050 0.00000 0.00000 0.00000 0.00000 2.05050 R37 2.65080 0.00000 0.00000 -0.00000 -0.00000 2.65080 R38 2.04971 0.00000 0.00000 0.00000 0.00000 2.04971 R39 2.64891 0.00000 0.00000 0.00000 0.00000 2.64891 R40 2.61958 0.00000 0.00000 -0.00000 -0.00000 2.61958 R41 2.04993 0.00000 0.00000 0.00000 0.00000 2.04993 R42 2.04882 -0.00000 0.00000 0.00000 0.00000 2.04882 R43 2.63789 -0.00000 0.00000 -0.00000 -0.00000 2.63789 R44 2.63943 -0.00000 0.00000 -0.00000 -0.00000 2.63943 R45 2.62049 -0.00000 0.00000 -0.00000 -0.00000 2.62049 R46 2.04610 -0.00000 0.00000 -0.00000 -0.00000 2.04610 R47 2.61997 0.00000 0.00000 0.00000 0.00000 2.61997 R48 2.62934 0.00000 0.00000 0.00000 0.00000 2.62934 R49 2.04877 0.00000 0.00000 0.00000 0.00000 2.04877 R50 2.61846 0.00000 0.00000 0.00000 0.00000 2.61846 R51 2.04931 0.00000 0.00000 0.00000 0.00000 2.04931 A1 1.56409 -0.00000 0.00000 -0.00000 -0.00000 1.56409 A2 1.85758 -0.00000 0.00000 0.00000 0.00000 1.85758 A3 1.91338 -0.00000 0.00000 -0.00000 -0.00000 1.91338 A4 2.11061 0.00000 0.00000 0.00000 0.00000 2.11061 A5 2.25878 0.00000 0.00000 0.00000 0.00000 2.25878 A6 1.78733 0.00000 0.00000 0.00000 0.00000 1.78733 A7 1.78476 0.00000 0.00000 -0.00000 -0.00000 1.78476 A8 1.96107 0.00000 0.00000 0.00000 0.00000 1.96107 A9 2.01072 -0.00000 0.00000 -0.00000 -0.00000 2.01072 A10 2.12132 0.00000 0.00000 0.00000 0.00000 2.12132 A11 2.15113 -0.00000 0.00000 -0.00000 -0.00000 2.15113 A12 1.92858 0.00000 0.00000 0.00000 0.00000 1.92858 A13 2.14607 -0.00000 0.00000 -0.00000 -0.00000 2.14607 A14 2.20848 -0.00000 0.00000 -0.00000 -0.00000 2.20848 A15 1.96939 0.00000 0.00000 0.00000 0.00000 1.96939 A16 1.89858 -0.00000 0.00000 -0.00000 -0.00000 1.89858 A17 1.85784 -0.00000 0.00000 0.00000 0.00000 1.85784 A18 1.92835 -0.00000 0.00000 -0.00000 -0.00000 1.92835 A19 1.91199 -0.00000 0.00000 0.00000 0.00000 1.91199 A20 1.89515 0.00000 0.00000 0.00000 0.00000 1.89515 A21 1.91794 0.00000 0.00000 0.00000 0.00000 1.91794 A22 1.92584 0.00000 0.00000 -0.00000 -0.00000 1.92584 A23 1.87164 0.00000 0.00000 0.00000 0.00000 1.87165 A24 1.90700 -0.00000 0.00000 -0.00000 -0.00000 1.90699 A25 1.91502 -0.00000 0.00000 -0.00000 -0.00000 1.91502 A26 1.92623 -0.00000 0.00000 -0.00000 -0.00000 1.92623 A27 1.94689 0.00000 0.00000 0.00000 0.00000 1.94689 A28 1.92833 -0.00000 0.00000 -0.00000 -0.00000 1.92833 A29 1.88421 -0.00000 0.00000 0.00000 0.00000 1.88421 A30 1.91082 -0.00000 0.00000 0.00000 0.00000 1.91082 A31 1.90224 -0.00000 0.00000 -0.00000 -0.00000 1.90224 A32 1.89015 0.00000 0.00000 0.00000 0.00000 1.89015 A33 1.92431 0.00000 0.00000 0.00000 0.00000 1.92431 A34 1.92629 -0.00000 0.00000 -0.00000 -0.00000 1.92629 A35 1.93096 -0.00000 0.00000 -0.00000 -0.00000 1.93096 A36 1.89643 0.00000 0.00000 0.00000 0.00000 1.89643 A37 1.89567 0.00000 0.00000 0.00000 0.00000 1.89567 A38 1.88930 0.00000 0.00000 0.00000 0.00000 1.88930 A39 1.98177 -0.00000 0.00000 -0.00000 -0.00000 1.98177 A40 2.14274 -0.00000 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0.00008 -0.00000 0.00000 -0.00000 -0.00000 0.00008 D104 3.14111 -0.00000 0.00000 -0.00000 -0.00000 3.14111 D105 -0.01083 0.00000 0.00000 0.00000 0.00000 -0.01083 D106 3.12856 0.00000 0.00000 0.00000 0.00000 3.12856 D107 -3.13886 0.00000 0.00000 0.00000 0.00000 -3.13885 D108 0.00054 0.00000 0.00000 0.00000 0.00000 0.00054 D109 3.14109 -0.00000 0.00000 0.00000 0.00000 3.14109 D110 -0.00063 0.00000 0.00000 0.00000 0.00000 -0.00063 D111 0.00006 -0.00000 0.00000 -0.00000 -0.00000 0.00006 D112 3.14153 0.00000 0.00000 -0.00000 -0.00000 3.14153 D113 -3.14116 0.00000 0.00000 0.00000 0.00000 -3.14116 D114 0.00016 0.00000 0.00000 0.00000 0.00000 0.00016 D115 0.00055 0.00000 0.00000 0.00000 0.00000 0.00055 D116 -3.14131 0.00000 0.00000 0.00000 0.00000 -3.14131 D117 0.00006 -0.00000 0.00000 -0.00000 -0.00000 0.00006 D118 -3.14080 -0.00000 0.00000 -0.00000 -0.00000 -3.14080 D119 -3.14126 0.00000 0.00000 -0.00000 -0.00000 -3.14126 D120 0.00106 -0.00000 0.00000 -0.00000 -0.00000 0.00106 D121 3.13882 -0.00000 0.00000 -0.00000 -0.00000 3.13882 D122 -0.00061 -0.00000 0.00000 -0.00000 -0.00000 -0.00061 D123 -0.00349 -0.00000 0.00000 -0.00000 -0.00000 -0.00349 D124 3.14026 -0.00000 0.00000 -0.00000 -0.00000 3.14026 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000109 0.000006 NO RMS Displacement 0.000017 0.000004 NO Predicted change in Energy=-7.075951D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965002 7.977808 6.696178 2 9 0 -2.000555 10.814031 2.790448 3 9 0 2.384591 9.355879 -0.047435 4 8 0 1.084289 8.430110 4.473324 5 7 0 1.112231 11.209733 5.093615 6 7 0 2.117106 10.937280 5.953590 7 7 0 2.694595 12.634676 4.573026 8 7 0 -0.488042 7.380428 6.491698 9 7 0 3.764719 4.202459 11.976113 10 6 0 3.038850 11.816504 5.601006 11 6 0 1.474416 12.219249 4.280180 12 6 0 -0.110569 10.438701 5.111381 13 6 0 -0.053997 9.196426 4.179092 14 6 0 -1.351649 8.342115 4.377330 15 6 0 -1.365901 7.116376 3.454368 16 6 0 -1.473549 7.894170 5.808170 17 6 0 -2.183208 7.277923 8.052647 18 6 0 -0.863213 7.031637 7.771602 19 6 0 2.980864 4.684898 11.265098 20 6 0 0.124512 6.436284 8.682369 21 6 0 -0.109836 6.366576 10.063975 22 6 0 0.820466 5.791114 10.913781 23 6 0 2.016710 5.277017 10.391876 24 6 0 2.266421 5.348574 9.014409 25 6 0 1.326440 5.923421 8.173221 26 6 0 0.067775 9.647529 2.727444 27 6 0 1.184457 9.289985 1.969983 28 6 0 1.297011 9.716450 0.655297 29 6 0 0.330563 10.498859 0.042112 30 6 0 -0.788114 10.862853 0.785097 31 6 0 -0.898400 10.436317 2.098821 32 1 0 3.991809 11.872397 6.110080 33 1 0 0.826378 12.616675 3.511538 34 1 0 0.907649 7.989448 5.327673 35 1 0 -2.211409 8.975226 4.141365 36 1 0 -2.733401 7.070027 8.959113 37 1 0 -1.019822 6.780981 10.485380 38 1 0 0.631578 5.744537 11.980854 39 1 0 3.191753 4.951496 8.610885 40 1 0 1.515252 5.972333 7.106718 41 1 0 1.959309 8.679504 2.416374 42 1 0 0.452549 10.813419 -0.988218 43 1 0 -1.576573 11.472908 0.358253 44 1 0 -0.940312 11.089424 4.830615 45 1 0 -0.256500 10.114576 6.143205 46 1 0 -0.483919 6.497374 3.634078 47 1 0 -2.259246 6.513439 3.636408 48 1 0 -1.368438 7.423866 2.405819 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.922300 0.000000 3 F 8.717427 5.423033 0.000000 4 O 4.641381 4.246341 4.794277 0.000000 5 N 5.444022 3.892377 5.611245 2.848131 0.000000 6 N 5.927709 5.193823 6.211657 3.089304 1.350393 7 N 7.630547 5.341982 5.674088 4.503488 2.192111 8 N 2.556170 5.270349 7.410444 2.765482 4.379393 9 N 9.349873 12.701484 13.154018 9.019400 10.173807 10 C 7.209801 5.856602 6.195774 4.069354 2.082660 11 C 6.598129 4.033530 5.268354 3.814063 1.346097 12 C 4.088442 3.016563 5.831956 2.422652 1.445700 13 C 4.036670 2.886879 4.882178 1.403391 2.499969 14 C 2.848277 3.008262 5.879264 2.439416 3.847987 15 C 3.715982 3.810017 5.598588 2.961013 5.058047 16 C 1.737811 4.232017 7.163096 2.934549 4.264951 17 C 1.714949 6.342567 9.528589 4.981528 5.922408 18 C 2.543481 6.357040 8.779959 4.077638 5.341394 19 C 8.189726 11.584494 12.253449 7.984473 9.173465 20 C 3.983259 7.641683 9.478474 4.755268 6.053145 21 C 4.700011 8.732632 10.835069 6.077786 7.046566 22 C 6.074502 9.958735 11.631952 6.965156 7.957443 23 C 6.765347 10.226370 11.213905 6.770573 8.005421 24 C 6.297210 9.317510 9.909061 5.613801 7.145486 25 C 4.981830 7.997574 8.971100 4.475641 6.121678 26 C 5.266550 2.375434 3.626658 2.358709 3.021612 27 C 6.424698 3.624939 2.348326 2.648799 3.667115 28 C 7.594727 4.078909 1.344125 4.034508 4.686439 29 C 7.841749 3.617567 2.352329 4.948077 5.160817 30 C 6.928435 2.343892 3.609727 4.798661 4.721755 31 C 5.608101 1.354903 4.068389 3.687030 3.689119 32 H 7.994282 6.931704 6.843318 4.793952 3.124786 33 H 6.784953 3.429439 5.072189 4.303357 2.136391 34 H 4.107355 4.782618 5.739363 0.977393 3.235255 35 H 2.844260 2.291427 6.230101 3.356930 4.116599 36 H 2.449200 7.253072 10.608339 6.045402 6.846030 37 H 4.424271 8.742958 11.364872 6.579645 7.295933 38 H 6.771313 10.820880 12.680480 7.986254 8.805308 39 H 7.122521 9.757401 9.747646 5.801859 7.474030 40 H 4.925764 7.377881 7.961535 3.627831 5.625422 41 H 6.561855 4.514052 2.590116 2.249200 3.779844 42 H 8.875262 4.505112 2.596590 5.992303 6.130329 43 H 7.369718 2.555280 4.509679 5.768242 5.451842 44 H 4.154738 2.315651 6.152684 3.361341 2.072819 45 H 3.493929 3.843429 6.773109 2.724636 2.043143 46 H 4.209978 4.652464 5.472928 2.626609 5.185004 47 H 3.464774 4.390634 6.573841 3.943765 5.962004 48 H 4.611187 3.469976 4.882249 3.361989 5.264101 6 7 8 9 10 6 N 0.000000 7 N 2.262875 0.000000 8 N 4.441571 6.435651 0.000000 9 N 9.183857 11.271786 7.633104 0.000000 10 C 1.321727 1.358182 5.736817 9.957036 0.000000 11 C 2.203814 1.321808 5.670647 11.346444 2.086681 12 C 2.433195 3.602927 3.376505 10.051523 3.472307 13 C 3.300470 4.419447 2.972270 10.015779 4.295619 14 C 4.609961 5.902243 2.478146 10.052635 5.731077 15 C 5.742539 6.941950 3.172654 10.365052 6.789778 16 C 4.708977 6.432061 1.304747 8.894475 5.982421 17 C 6.024088 8.037135 2.306655 7.760792 7.340242 18 C 5.238466 7.367696 1.378609 6.862937 6.544657 19 C 8.249271 10.395420 6.487260 1.163064 9.107421 20 C 5.628111 7.868424 2.462858 5.393499 6.850908 21 C 6.538033 8.792294 3.732573 4.832375 7.715830 22 C 7.264145 9.515876 4.877800 3.510128 8.333795 23 C 7.193541 9.404982 5.090139 2.592299 8.170808 24 C 6.373739 8.543800 4.252008 3.511433 7.354053 25 C 5.539918 7.737842 2.871016 4.834140 6.654101 26 C 4.033762 4.385135 4.429254 11.351390 4.667879 27 C 4.410504 4.499257 5.185515 11.517956 4.796499 28 C 5.498627 5.081131 6.535059 12.831779 5.648386 29 C 6.191084 5.538912 7.210540 13.923306 6.322365 30 C 5.929516 5.442153 6.691982 13.795940 6.224795 31 C 4.919704 4.885088 5.366956 12.576429 5.447215 32 H 2.100819 2.150900 6.355507 9.658667 1.081856 33 H 3.232641 2.148794 6.166631 12.291538 3.146614 34 H 3.247195 5.033967 1.916719 8.167367 4.388974 35 H 5.086243 6.135698 3.322265 10.948822 6.145619 36 H 6.893202 8.925594 3.350540 7.716916 8.192973 37 H 6.903062 9.111454 4.073282 5.635858 8.104717 38 H 8.093163 10.325017 5.836139 3.492077 9.130510 39 H 6.636693 8.693833 4.891989 3.494868 7.497406 40 H 5.132507 7.224768 2.524711 5.648324 6.224376 41 H 4.199328 4.564557 4.928021 10.709437 4.598702 42 H 7.139663 6.266672 8.283675 14.924782 7.149335 43 H 6.725917 6.112029 7.453351 14.709299 6.993328 44 H 3.260679 3.958119 4.089058 10.982975 4.117751 45 H 2.519286 4.186327 2.765976 9.227466 3.748316 46 H 5.644310 6.975031 2.990952 9.638833 6.676215 47 H 6.640193 7.930154 3.470089 10.544167 7.749320 48 H 6.089317 6.953961 4.179879 11.327722 6.994903 11 12 13 14 15 11 C 0.000000 12 C 2.524565 0.000000 13 C 3.388764 1.554223 0.000000 14 C 4.798776 2.544559 1.566221 0.000000 15 C 5.898193 3.919106 2.563772 1.534438 0.000000 16 C 5.452665 2.969489 2.522874 1.504267 2.481318 17 C 7.212935 4.789299 4.818570 3.915603 4.673142 18 C 6.675767 4.387634 4.271683 3.671104 4.347228 19 C 10.383878 8.973931 8.931727 8.921169 9.263582 20 C 7.392172 5.369037 5.284861 4.934025 5.478672 21 C 8.379494 6.411738 6.530162 6.146770 6.769550 22 C 9.260305 7.492312 7.597162 7.345126 7.885389 23 C 9.265069 7.684525 7.632056 7.544232 7.934376 24 C 8.381311 6.840548 6.600803 6.599562 6.872623 25 C 7.403723 5.641596 5.345206 5.237463 5.562320 26 C 3.317133 2.518117 1.524993 2.537911 2.998430 27 C 3.741881 3.586785 2.534302 3.622929 3.665010 28 C 4.408543 4.728596 3.809564 4.770506 4.656853 29 C 4.714802 5.088782 4.354173 5.125963 5.095358 30 C 4.378864 4.399512 3.851637 4.424459 4.636263 31 C 3.683399 3.113872 2.564737 3.127734 3.616362 32 H 3.131471 4.458967 5.220927 6.634595 7.640523 33 H 1.081069 2.860235 3.594272 4.874963 5.921372 34 H 4.394279 2.661276 1.923745 2.476278 3.072548 35 H 4.912053 2.737922 2.169051 1.093480 2.154570 36 H 8.130967 5.747369 5.877872 4.951786 5.672250 37 H 8.619774 6.563956 6.821764 6.313123 7.047510 38 H 10.096170 8.353179 8.558799 8.276121 8.864131 39 H 8.632757 7.298032 6.942270 7.075435 7.214470 40 H 6.856744 5.154910 4.629072 4.613517 4.790567 41 H 4.029726 3.826518 2.725396 3.862852 3.818091 42 H 5.547664 6.136988 5.438046 6.176696 6.058998 43 H 5.024646 5.080451 4.701002 5.099553 5.348802 44 H 2.722204 1.091212 2.189401 2.814671 4.226144 45 H 3.300998 1.091336 2.177555 2.731169 4.177298 46 H 6.082136 4.225620 2.786890 2.169896 1.092406 47 H 6.849157 4.711692 3.515118 2.171809 1.093040 48 H 5.881390 4.241642 2.830940 2.174930 1.092708 16 17 18 19 20 16 C 0.000000 17 C 2.433321 0.000000 18 C 2.229695 1.371871 0.000000 19 C 7.740755 6.611449 5.699879 0.000000 20 C 3.597256 2.535839 1.469538 4.230436 0.000000 21 C 4.722831 3.029004 2.502969 3.717952 1.403073 22 C 5.979349 4.406671 3.774514 2.452439 2.424829 23 C 6.327855 5.207200 4.270653 1.429236 2.801201 24 C 5.545034 4.944347 3.764555 2.452854 2.425106 25 C 4.161400 3.763886 2.486768 3.718974 1.402459 26 C 3.865336 6.248179 5.757879 10.295889 6.765830 27 C 4.872882 7.237981 6.553768 10.527729 7.370429 28 C 6.127708 8.531068 7.906744 11.862536 8.750322 29 C 6.579259 8.992338 8.555218 12.914397 9.549922 30 C 5.874876 8.222852 7.968382 12.735884 9.099138 31 C 4.533495 6.861066 6.616157 11.495571 7.771082 32 H 6.766651 7.938110 7.054420 8.902604 7.150103 33 H 5.732908 7.627683 7.224647 11.299230 8.088717 34 H 2.431060 4.181524 3.166408 7.104315 3.778836 35 H 2.119283 4.263773 4.332874 9.803785 5.702936 36 H 3.492117 1.080562 2.215685 6.607513 2.940388 37 H 4.829218 2.742008 2.729825 4.583341 2.163138 38 H 6.866913 5.070020 4.648529 2.674750 3.408171 39 H 6.187049 5.883375 4.634019 2.675892 3.408471 40 H 3.783201 4.034594 2.687245 4.593216 2.152228 41 H 4.889330 7.133895 6.273800 9.762191 6.903710 42 H 7.643478 10.059035 9.631591 13.931795 10.620131 43 H 6.520704 8.784623 8.671305 13.631089 9.876851 44 H 3.383726 5.143327 5.012084 9.889193 6.133642 45 H 2.554145 3.924891 3.538967 8.136075 4.485795 46 H 2.767143 4.797977 4.189082 8.574512 5.085190 47 H 2.690779 4.482565 4.395142 9.433941 5.581217 48 H 3.436310 5.707172 5.403770 10.242324 6.526814 21 22 23 24 25 21 C 0.000000 22 C 1.385203 0.000000 23 C 2.411816 1.402741 0.000000 24 C 2.790074 2.427806 1.401745 0.000000 25 C 2.415414 2.790016 2.411793 1.386223 0.000000 26 C 8.038712 9.080452 9.035665 7.927231 6.716375 27 C 8.702541 9.610729 9.366154 8.144281 7.059325 28 C 10.085837 10.994174 10.725088 9.481185 8.420636 29 C 10.849306 11.857321 11.714450 10.524975 9.383034 30 C 10.333158 11.441168 11.461187 10.366245 9.135299 31 C 8.979326 10.111179 10.192694 9.150223 7.887615 32 H 7.922804 8.373468 8.107639 7.346588 6.837474 33 H 9.103553 10.068840 10.130475 9.229334 8.171964 34 H 5.108967 6.003738 5.850936 4.734184 3.541326 35 H 6.804336 8.074433 8.403728 7.546531 6.171365 36 H 2.932347 4.252801 5.275533 5.288164 4.291228 37 H 1.085076 2.133079 3.389864 3.874911 3.403885 38 H 2.147336 1.084662 2.159171 3.410175 3.874649 39 H 3.874843 3.410468 2.158383 1.084778 2.148391 40 H 3.397309 3.874184 3.395171 2.143039 1.084191 41 H 8.253290 9.046861 8.671150 7.397533 6.413876 42 H 11.926511 12.923486 12.751662 11.541543 10.421503 43 H 11.064673 12.224883 12.327787 11.278524 10.014889 44 H 7.098101 8.256957 8.570628 7.793884 6.557343 45 H 5.425997 6.527678 6.827932 6.109314 4.918581 46 H 6.442097 7.429286 7.308231 6.150778 4.920430 47 H 6.779023 7.935146 8.090049 7.124708 5.812739 48 H 7.832579 8.935469 8.935619 7.822564 6.540384 26 27 28 29 30 26 C 0.000000 27 C 1.395910 0.000000 28 C 2.410304 1.386701 0.000000 29 C 2.829280 2.430473 1.386428 0.000000 30 C 2.445868 2.787276 2.383030 1.391386 0.000000 31 C 1.396727 2.380961 2.724299 2.396730 1.385629 32 H 5.638289 5.629430 6.454820 7.218834 7.226499 33 H 3.163243 3.683950 4.097672 4.094861 3.621596 34 H 3.196219 3.611386 4.996523 5.879399 5.636228 35 H 2.765112 4.043004 5.001109 5.058354 4.105294 36 H 7.302315 8.314191 9.602142 10.032829 9.218688 37 H 8.341795 9.146909 10.517378 11.167274 10.526674 38 H 10.058669 10.634539 12.020280 12.854094 12.391838 39 H 8.150267 8.182500 9.465000 10.601109 10.584255 40 H 5.897482 6.123911 7.462364 8.473581 8.317786 41 H 2.147496 1.082750 2.148322 3.405875 3.869937 42 H 3.913246 3.406977 2.148860 1.084163 2.164793 43 H 3.413056 3.871190 3.380956 2.164690 1.084449 44 H 2.742011 3.991972 4.931932 4.989353 4.054715 45 H 3.462761 4.491336 5.717433 6.141307 5.436162 46 H 3.324128 3.653952 4.733635 5.438518 5.221746 47 H 4.007963 4.727078 5.638552 5.958997 5.404777 48 H 2.666614 3.192120 3.927453 4.234300 3.845797 31 32 33 34 35 31 C 0.000000 32 H 6.485882 0.000000 33 H 3.118427 4.162490 0.000000 34 H 4.435591 5.020109 4.971538 0.000000 35 H 2.833860 7.123858 4.783825 3.479599 0.000000 36 H 7.858928 8.741178 8.550638 5.223976 5.207011 37 H 9.149350 8.377482 9.278915 5.637151 6.817707 38 H 11.045732 9.127311 10.908416 7.027137 8.943015 39 H 9.445612 7.402228 9.505436 5.022526 8.084626 40 H 7.129649 6.475907 7.585984 2.757342 5.630159 41 H 3.369531 5.288581 4.240782 3.171409 4.523045 42 H 3.390734 8.002102 4.862024 6.933427 6.065331 43 H 2.136356 8.015609 4.126207 6.557514 4.577485 44 H 2.809093 5.155181 2.682099 3.643059 2.561364 45 H 4.107626 4.597734 3.789301 2.556659 3.021118 46 H 4.247833 7.419810 6.259212 2.651605 3.062893 47 H 4.427759 8.597277 6.840041 3.881778 2.513497 48 H 3.064318 7.889437 5.745007 3.746690 2.475770 36 37 38 39 40 36 H 0.000000 37 H 2.312875 0.000000 38 H 4.712846 2.457189 0.000000 39 H 6.302133 4.959649 4.305822 0.000000 40 H 4.763124 4.300683 4.958828 2.472910 0.000000 41 H 8.210931 8.808432 10.092382 7.334094 5.433718 42 H 11.095614 12.250383 13.925604 11.576189 9.491756 43 H 9.731311 11.175100 13.144391 11.548666 9.238911 44 H 6.034502 7.109527 9.064467 8.308945 6.115149 45 H 4.830492 5.527205 7.346023 6.681114 4.607129 46 H 5.808967 6.878078 8.454570 6.377218 4.041235 47 H 5.372691 6.965355 8.864415 7.543108 5.155839 48 H 6.703282 8.112591 9.924792 8.087694 5.702724 41 42 43 44 45 41 H 0.000000 42 H 4.291289 0.000000 43 H 4.953930 2.522943 0.000000 44 H 4.477061 5.989579 4.533642 0.000000 45 H 4.567112 7.200578 6.087145 1.772236 0.000000 46 H 3.494833 6.393030 6.056472 4.767275 4.408127 47 H 4.896583 6.872468 5.984035 4.909721 4.823195 48 H 3.556774 5.130746 4.542091 4.415795 4.737550 46 47 48 46 H 0.000000 47 H 1.775401 0.000000 48 H 1.774650 1.771091 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2295883 0.0722156 0.0655256 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2349736712 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-53453.chk" B after Tr= 0.000009 0.000006 -0.000008 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40649283. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 585. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 2658 425. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 2808. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2797 367. Error on total polarization charges = 0.00935 SCF Done: E(RAPF) = -1794.20712089 A.U. after 3 cycles NFock= 3 Conv=0.53D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000066 0.000000218 0.000000032 2 9 0.000000114 0.000000881 0.000000438 3 9 -0.000000091 0.000000703 0.000000158 4 8 -0.000000056 0.000000166 -0.000000147 5 7 0.000000508 -0.000000155 0.000000515 6 7 0.000000234 -0.000000302 0.000000400 7 7 0.000000576 -0.000000150 0.000000620 8 7 -0.000000078 -0.000000120 -0.000000176 9 7 -0.000000440 -0.000001641 -0.000000865 10 6 0.000000455 -0.000000463 0.000000507 11 6 0.000000410 0.000000092 0.000000640 12 6 0.000000354 0.000000266 0.000000372 13 6 0.000000059 0.000000192 0.000000276 14 6 -0.000000095 0.000000355 0.000000005 15 6 -0.000000293 0.000000604 -0.000000184 16 6 -0.000000116 0.000000223 -0.000000007 17 6 -0.000000093 -0.000000099 -0.000000172 18 6 -0.000000148 -0.000000184 -0.000000300 19 6 -0.000000368 -0.000001450 -0.000000731 20 6 -0.000000223 -0.000000542 -0.000000413 21 6 -0.000000192 -0.000000774 -0.000000365 22 6 -0.000000328 -0.000001021 -0.000000481 23 6 -0.000000301 -0.000001126 -0.000000629 24 6 -0.000000343 -0.000000895 -0.000000658 25 6 -0.000000322 -0.000000598 -0.000000509 26 6 0.000000128 0.000000500 0.000000330 27 6 0.000000109 0.000000450 0.000000070 28 6 0.000000029 0.000000808 0.000000000 29 6 0.000000107 0.000000944 0.000000488 30 6 0.000000268 0.000000970 0.000000435 31 6 0.000000191 0.000000874 0.000000096 32 1 0.000000515 -0.000000648 0.000000503 33 1 0.000000537 0.000000278 0.000000722 34 1 -0.000000078 -0.000000083 -0.000000110 35 1 0.000000036 0.000000582 0.000000182 36 1 -0.000000135 -0.000000186 -0.000000204 37 1 -0.000000111 -0.000000733 -0.000000271 38 1 -0.000000232 -0.000001221 -0.000000496 39 1 -0.000000402 -0.000000960 -0.000000718 40 1 -0.000000298 -0.000000457 -0.000000474 41 1 -0.000000028 0.000000269 0.000000046 42 1 0.000000155 0.000001123 0.000000451 43 1 0.000000311 0.000001165 0.000000596 44 1 0.000000355 0.000000254 0.000000550 45 1 0.000000247 -0.000000026 0.000000290 46 1 -0.000000308 0.000000435 -0.000000334 47 1 -0.000000318 0.000000695 -0.000000301 48 1 -0.000000238 0.000000788 -0.000000175 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001641 RMS 0.000000499 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000408 RMS 0.000000057 Search for a local minimum. Step number 241 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 241 DE= -5.73D-11 DEPred=-7.08D-12 R= 8.10D+00 Trust test= 8.10D+00 RLast= 5.09D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 0 0 -1 0 -1 -1 0 ITU= -1 -1 -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 -1 0 0 -1 0 -1 ITU= 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 -1 -1 0 0 -1 ITU= 0 -1 -1 -1 0 -1 0 0 0 -1 -1 0 -1 -1 0 0 -1 0 0 -1 ITU= -1 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 Eigenvalues --- 0.00222 0.00286 0.00302 0.00402 0.00504 Eigenvalues --- 0.00813 0.00948 0.01268 0.01473 0.01637 Eigenvalues --- 0.01795 0.01929 0.02049 0.02068 0.02079 Eigenvalues --- 0.02129 0.02143 0.02154 0.02175 0.02186 Eigenvalues --- 0.02195 0.02202 0.02213 0.02229 0.02234 Eigenvalues --- 0.02255 0.02268 0.02290 0.02305 0.02413 Eigenvalues --- 0.02476 0.02502 0.03123 0.04586 0.04694 Eigenvalues --- 0.04884 0.05088 0.05497 0.05563 0.05582 Eigenvalues --- 0.05801 0.06104 0.06284 0.06627 0.07318 Eigenvalues --- 0.07400 0.08459 0.08638 0.09900 0.12600 Eigenvalues --- 0.15078 0.15507 0.15784 0.15944 0.15959 Eigenvalues --- 0.15994 0.16001 0.16002 0.16011 0.16021 Eigenvalues --- 0.16026 0.16121 0.16191 0.16967 0.18637 Eigenvalues --- 0.19119 0.19349 0.20690 0.21998 0.22062 Eigenvalues --- 0.22355 0.22818 0.23015 0.23409 0.23760 Eigenvalues --- 0.23982 0.24477 0.24678 0.24852 0.24981 Eigenvalues --- 0.25087 0.25173 0.25808 0.26404 0.26583 Eigenvalues --- 0.27226 0.28521 0.29405 0.30088 0.31096 Eigenvalues --- 0.32188 0.33623 0.34445 0.34502 0.34532 Eigenvalues --- 0.34671 0.34741 0.34816 0.34997 0.35354 Eigenvalues --- 0.35415 0.35439 0.35466 0.35496 0.35577 Eigenvalues --- 0.35686 0.35982 0.36126 0.36543 0.37110 Eigenvalues --- 0.39627 0.40892 0.41299 0.42137 0.42340 Eigenvalues --- 0.42872 0.44216 0.45320 0.45568 0.46570 Eigenvalues --- 0.46785 0.46879 0.47225 0.47366 0.47549 Eigenvalues --- 0.47935 0.48504 0.49181 0.51298 0.51475 Eigenvalues --- 0.52637 0.53756 0.54057 0.56218 0.59269 Eigenvalues --- 0.65091 0.67583 1.26679 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 241 240 239 238 237 236 235 234 233 232 RFO step: Lambda=-4.16059363D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.21648124D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001897 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28399 0.00000 0.00000 -0.00000 -0.00000 3.28399 R2 3.24078 -0.00000 0.00000 -0.00000 -0.00000 3.24078 R3 2.56039 0.00000 0.00000 0.00000 0.00000 2.56040 R4 2.54003 -0.00000 0.00000 -0.00000 -0.00000 2.54003 R5 2.65202 -0.00000 0.00000 -0.00000 -0.00000 2.65202 R6 1.84701 0.00000 0.00000 0.00000 0.00000 1.84701 R7 2.55187 -0.00000 0.00000 -0.00000 -0.00000 2.55187 R8 2.54375 0.00000 0.00000 0.00000 0.00000 2.54375 R9 2.73198 -0.00000 0.00000 -0.00000 -0.00000 2.73198 R10 2.49770 0.00000 0.00000 0.00000 0.00000 2.49770 R11 2.56659 0.00000 0.00000 0.00000 0.00000 2.56659 R12 2.49785 0.00000 0.00000 -0.00000 -0.00000 2.49785 R13 2.46561 -0.00000 0.00000 0.00000 0.00000 2.46561 R14 2.60519 -0.00000 0.00000 0.00000 0.00000 2.60519 R15 2.19787 -0.00000 0.00000 0.00000 0.00000 2.19787 R16 2.04441 0.00000 0.00000 0.00000 0.00000 2.04441 R17 2.04293 -0.00000 0.00000 -0.00000 -0.00000 2.04293 R18 2.93706 0.00000 0.00000 0.00000 0.00000 2.93706 R19 2.06209 -0.00000 0.00000 -0.00000 -0.00000 2.06209 R20 2.06233 -0.00000 0.00000 -0.00000 -0.00000 2.06233 R21 2.95973 0.00000 0.00000 0.00000 0.00000 2.95973 R22 2.88182 0.00000 0.00000 0.00000 0.00000 2.88182 R23 2.89967 0.00000 0.00000 0.00000 0.00000 2.89967 R24 2.84265 -0.00000 0.00000 0.00000 0.00000 2.84265 R25 2.06638 -0.00000 0.00000 -0.00000 -0.00000 2.06638 R26 2.06435 0.00000 0.00000 0.00000 0.00000 2.06435 R27 2.06555 -0.00000 0.00000 -0.00000 -0.00000 2.06555 R28 2.06492 0.00000 0.00000 0.00000 0.00000 2.06492 R29 2.59246 0.00000 0.00000 0.00000 0.00000 2.59246 R30 2.04197 -0.00000 0.00000 -0.00000 -0.00000 2.04197 R31 2.77702 -0.00000 0.00000 -0.00000 -0.00000 2.77702 R32 2.70086 0.00000 0.00000 -0.00000 -0.00000 2.70086 R33 2.65142 0.00000 0.00000 0.00000 0.00000 2.65142 R34 2.65026 0.00000 0.00000 -0.00000 -0.00000 2.65026 R35 2.61765 -0.00000 0.00000 -0.00000 -0.00000 2.61765 R36 2.05050 -0.00000 0.00000 -0.00000 -0.00000 2.05050 R37 2.65080 0.00000 0.00000 0.00000 0.00000 2.65080 R38 2.04971 0.00000 0.00000 0.00000 0.00000 2.04971 R39 2.64891 0.00000 0.00000 -0.00000 -0.00000 2.64891 R40 2.61958 0.00000 0.00000 0.00000 0.00000 2.61958 R41 2.04993 0.00000 0.00000 0.00000 0.00000 2.04993 R42 2.04882 -0.00000 0.00000 -0.00000 -0.00000 2.04882 R43 2.63789 0.00000 0.00000 0.00000 0.00000 2.63789 R44 2.63943 0.00000 0.00000 0.00000 0.00000 2.63943 R45 2.62049 0.00000 0.00000 0.00000 0.00000 2.62049 R46 2.04610 0.00000 0.00000 0.00000 0.00000 2.04610 R47 2.61997 -0.00000 0.00000 -0.00000 -0.00000 2.61997 R48 2.62934 -0.00000 0.00000 -0.00000 -0.00000 2.62934 R49 2.04877 -0.00000 0.00000 -0.00000 -0.00000 2.04877 R50 2.61846 -0.00000 0.00000 -0.00000 -0.00000 2.61846 R51 2.04931 -0.00000 0.00000 -0.00000 -0.00000 2.04931 A1 1.56409 -0.00000 0.00000 -0.00000 -0.00000 1.56409 A2 1.85758 0.00000 0.00000 -0.00000 -0.00000 1.85758 A3 1.91338 0.00000 0.00000 0.00000 0.00000 1.91338 A4 2.11061 -0.00000 0.00000 -0.00000 -0.00000 2.11061 A5 2.25878 -0.00000 0.00000 -0.00000 -0.00000 2.25878 A6 1.78733 -0.00000 0.00000 -0.00000 -0.00000 1.78733 A7 1.78476 -0.00000 0.00000 0.00000 0.00000 1.78476 A8 1.96107 -0.00000 0.00000 -0.00000 -0.00000 1.96107 A9 2.01072 0.00000 0.00000 0.00000 0.00000 2.01072 A10 2.12132 -0.00000 0.00000 -0.00000 -0.00000 2.12132 A11 2.15113 -0.00000 0.00000 0.00000 0.00000 2.15113 A12 1.92858 -0.00000 0.00000 -0.00000 -0.00000 1.92858 A13 2.14607 0.00000 0.00000 0.00000 0.00000 2.14607 A14 2.20848 0.00000 0.00000 0.00000 0.00000 2.20848 A15 1.96939 -0.00000 0.00000 -0.00000 -0.00000 1.96939 A16 1.89858 0.00000 0.00000 0.00000 0.00000 1.89858 A17 1.85784 0.00000 0.00000 -0.00000 -0.00000 1.85784 A18 1.92835 0.00000 0.00000 0.00000 0.00000 1.92835 A19 1.91199 0.00000 0.00000 -0.00000 -0.00000 1.91199 A20 1.89515 -0.00000 0.00000 -0.00000 -0.00000 1.89515 A21 1.91794 -0.00000 0.00000 -0.00000 -0.00000 1.91794 A22 1.92584 -0.00000 0.00000 0.00000 0.00000 1.92584 A23 1.87165 -0.00000 0.00000 -0.00000 -0.00000 1.87164 A24 1.90699 0.00000 0.00000 0.00000 0.00000 1.90700 A25 1.91502 0.00000 0.00000 0.00000 0.00000 1.91502 A26 1.92623 0.00000 0.00000 0.00000 0.00000 1.92623 A27 1.94689 -0.00000 0.00000 -0.00000 -0.00000 1.94689 A28 1.92833 0.00000 0.00000 0.00000 0.00000 1.92833 A29 1.88421 0.00000 0.00000 -0.00000 -0.00000 1.88421 A30 1.91082 0.00000 0.00000 -0.00000 -0.00000 1.91082 A31 1.90224 0.00000 0.00000 0.00000 0.00000 1.90224 A32 1.89015 -0.00000 0.00000 -0.00000 -0.00000 1.89015 A33 1.92431 -0.00000 0.00000 -0.00000 -0.00000 1.92431 A34 1.92629 0.00000 0.00000 0.00000 0.00000 1.92629 A35 1.93096 0.00000 0.00000 0.00000 0.00000 1.93096 A36 1.89643 0.00000 0.00000 -0.00000 -0.00000 1.89643 A37 1.89567 0.00000 0.00000 -0.00000 -0.00000 1.89567 A38 1.88930 -0.00000 0.00000 -0.00000 -0.00000 1.88930 A39 1.98177 0.00000 0.00000 0.00000 0.00000 1.98177 A40 2.14274 0.00000 0.00000 0.00000 0.00000 2.14274 A41 2.15838 -0.00000 0.00000 -0.00000 -0.00000 2.15838 A42 1.92822 0.00000 0.00000 0.00000 0.00000 1.92822 A43 2.10590 -0.00000 0.00000 -0.00000 -0.00000 2.10590 A44 2.24879 0.00000 0.00000 0.00000 0.00000 2.24879 A45 1.98955 0.00000 0.00000 -0.00000 -0.00000 1.98955 A46 2.08860 -0.00000 0.00000 -0.00000 -0.00000 2.08860 A47 2.20493 0.00000 0.00000 0.00000 0.00000 2.20493 A48 2.11548 -0.00000 0.00000 0.00000 0.00000 2.11548 A49 2.09345 -0.00000 0.00000 0.00000 0.00000 2.09345 A50 2.07426 0.00000 0.00000 -0.00000 -0.00000 2.07426 A51 2.10897 0.00000 0.00000 0.00000 0.00000 2.10897 A52 2.09847 0.00000 0.00000 0.00000 0.00000 2.09847 A53 2.07560 -0.00000 0.00000 -0.00000 -0.00000 2.07560 A54 2.09063 -0.00000 0.00000 0.00000 0.00000 2.09063 A55 2.09951 0.00000 0.00000 -0.00000 -0.00000 2.09951 A56 2.09301 0.00000 0.00000 0.00000 0.00000 2.09301 A57 2.09417 0.00000 0.00000 0.00000 0.00000 2.09417 A58 2.09597 0.00000 0.00000 0.00000 0.00000 2.09597 A59 2.09304 -0.00000 0.00000 -0.00000 -0.00000 2.09304 A60 2.09057 -0.00000 0.00000 0.00000 0.00000 2.09057 A61 2.09303 0.00000 0.00000 0.00000 0.00000 2.09303 A62 2.09958 0.00000 0.00000 -0.00000 -0.00000 2.09958 A63 2.10886 0.00000 0.00000 0.00000 0.00000 2.10886 A64 2.08274 0.00000 0.00000 0.00000 0.00000 2.08274 A65 2.09156 -0.00000 0.00000 -0.00000 -0.00000 2.09156 A66 2.09976 -0.00000 0.00000 -0.00000 -0.00000 2.09976 A67 2.14152 0.00000 0.00000 0.00000 0.00000 2.14152 A68 2.04182 -0.00000 0.00000 -0.00000 -0.00000 2.04182 A69 2.09510 0.00000 0.00000 0.00000 0.00000 2.09510 A70 2.08655 -0.00000 0.00000 -0.00000 -0.00000 2.08655 A71 2.10154 0.00000 0.00000 0.00000 0.00000 2.10154 A72 2.07013 -0.00000 0.00000 -0.00000 -0.00000 2.07013 A73 2.07623 0.00000 0.00000 0.00000 0.00000 2.07623 A74 2.13682 0.00000 0.00000 -0.00000 -0.00000 2.13682 A75 2.06226 0.00000 0.00000 0.00000 0.00000 2.06226 A76 2.10090 -0.00000 0.00000 -0.00000 -0.00000 2.10090 A77 2.12003 -0.00000 0.00000 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-3.13384 0.00000 0.00000 0.00000 0.00000 -3.13384 D12 -3.11304 0.00000 0.00000 0.00000 0.00000 -3.11304 D13 0.03915 0.00000 0.00000 0.00000 0.00000 0.03915 D14 -1.56341 0.00000 0.00000 -0.00000 -0.00000 -1.56341 D15 2.57340 0.00000 0.00000 -0.00000 -0.00000 2.57340 D16 0.53431 -0.00000 0.00000 -0.00000 -0.00000 0.53431 D17 1.54370 0.00000 0.00000 -0.00000 -0.00000 1.54369 D18 -0.60267 -0.00000 0.00000 -0.00000 -0.00000 -0.60268 D19 -2.64176 -0.00000 0.00000 -0.00000 -0.00000 -2.64177 D20 -0.00034 0.00000 0.00000 0.00000 0.00000 -0.00034 D21 3.13367 0.00000 0.00000 0.00000 0.00000 3.13368 D22 -0.00129 -0.00000 0.00000 -0.00000 -0.00000 -0.00129 D23 -3.13516 -0.00000 0.00000 -0.00000 -0.00000 -3.13516 D24 0.00243 -0.00000 0.00000 -0.00000 -0.00000 0.00243 D25 3.13295 0.00000 0.00000 0.00000 0.00000 3.13295 D26 -0.00822 0.00000 0.00000 -0.00000 -0.00000 -0.00822 D27 -3.12400 0.00000 0.00000 0.00000 0.00000 -3.12400 D28 0.01375 0.00000 0.00000 0.00000 0.00000 0.01375 D29 3.14111 0.00000 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0.01275 D103 0.00008 0.00000 0.00000 0.00000 0.00000 0.00008 D104 3.14111 0.00000 0.00000 0.00000 0.00000 3.14111 D105 -0.01083 -0.00000 0.00000 -0.00000 -0.00000 -0.01083 D106 3.12856 -0.00000 0.00000 -0.00000 -0.00000 3.12856 D107 -3.13885 -0.00000 0.00000 -0.00000 -0.00000 -3.13886 D108 0.00054 -0.00000 0.00000 -0.00000 -0.00000 0.00054 D109 3.14109 0.00000 0.00000 0.00000 0.00000 3.14109 D110 -0.00063 -0.00000 0.00000 -0.00000 -0.00000 -0.00063 D111 0.00006 0.00000 0.00000 0.00000 0.00000 0.00006 D112 3.14153 -0.00000 0.00000 0.00000 0.00000 3.14153 D113 -3.14116 -0.00000 0.00000 -0.00000 -0.00000 -3.14116 D114 0.00016 -0.00000 0.00000 -0.00000 -0.00000 0.00016 D115 0.00055 -0.00000 0.00000 -0.00000 -0.00000 0.00055 D116 -3.14131 0.00000 0.00000 -0.00000 -0.00000 -3.14131 D117 0.00006 0.00000 0.00000 0.00000 0.00000 0.00006 D118 -3.14080 0.00000 0.00000 0.00000 0.00000 -3.14080 D119 -3.14126 -0.00000 0.00000 0.00000 0.00000 -3.14126 D120 0.00106 -0.00000 0.00000 0.00000 0.00000 0.00106 D121 3.13882 0.00000 0.00000 0.00000 0.00000 3.13882 D122 -0.00061 0.00000 0.00000 0.00000 0.00000 -0.00061 D123 -0.00349 0.00000 0.00000 0.00000 0.00000 -0.00349 D124 3.14026 0.00000 0.00000 0.00000 0.00000 3.14026 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000122 0.000006 NO RMS Displacement 0.000019 0.000004 NO Predicted change in Energy=-8.390789D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965008 7.977802 6.696179 2 9 0 -2.000554 10.814039 2.790447 3 9 0 2.384589 9.355869 -0.047432 4 8 0 1.084284 8.430106 4.473323 5 7 0 1.112238 11.209729 5.093613 6 7 0 2.117115 10.937272 5.953584 7 7 0 2.694606 12.634664 4.573015 8 7 0 -0.488046 7.380432 6.491700 9 7 0 3.764727 4.202476 11.976113 10 6 0 3.038861 11.816491 5.600994 11 6 0 1.474423 12.219242 4.280175 12 6 0 -0.110565 10.438700 5.111385 13 6 0 -0.054000 9.196426 4.179094 14 6 0 -1.351655 8.342119 4.377333 15 6 0 -1.365912 7.116381 3.454369 16 6 0 -1.473554 7.894172 5.808173 17 6 0 -2.183213 7.277916 8.052647 18 6 0 -0.863216 7.031635 7.771603 19 6 0 2.980870 4.684911 11.265099 20 6 0 0.124510 6.436285 8.682369 21 6 0 -0.109851 6.366546 10.063972 22 6 0 0.820452 5.791088 10.913778 23 6 0 2.016713 5.277026 10.391877 24 6 0 2.266437 5.348612 9.014414 25 6 0 1.326453 5.923455 8.173225 26 6 0 0.067772 9.647529 2.727445 27 6 0 1.184454 9.289980 1.969985 28 6 0 1.297010 9.716444 0.655299 29 6 0 0.330566 10.498858 0.042114 30 6 0 -0.788110 10.862856 0.785097 31 6 0 -0.898399 10.436321 2.098822 32 1 0 3.991824 11.872379 6.110063 33 1 0 0.826383 12.616671 3.511536 34 1 0 0.907644 7.989444 5.327672 35 1 0 -2.211413 8.975234 4.141370 36 1 0 -2.733407 7.070017 8.959111 37 1 0 -1.019852 6.780923 10.485375 38 1 0 0.631553 5.744487 11.980847 39 1 0 3.191782 4.951561 8.610892 40 1 0 1.515277 5.972389 7.106726 41 1 0 1.959303 8.679496 2.416377 42 1 0 0.452554 10.813417 -0.988216 43 1 0 -1.576566 11.472914 0.358252 44 1 0 -0.940307 11.089426 4.830624 45 1 0 -0.256492 10.114574 6.143209 46 1 0 -0.483931 6.497378 3.634076 47 1 0 -2.259258 6.513445 3.636411 48 1 0 -1.368452 7.423872 2.405821 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.922312 0.000000 3 F 8.717427 5.423034 0.000000 4 O 4.641383 4.246344 4.794273 0.000000 5 N 5.444033 3.892380 5.611241 2.848130 0.000000 6 N 5.927722 5.193826 6.211648 3.089304 1.350393 7 N 7.630558 5.341980 5.674076 4.503486 2.192111 8 N 2.556170 5.270353 7.410441 2.765481 4.379391 9 N 9.349874 12.701485 13.154007 9.019396 10.173795 10 C 7.209814 5.856602 6.195761 4.069352 2.082660 11 C 6.598139 4.033528 5.268348 3.814062 1.346097 12 C 4.088451 3.016569 5.831956 2.422651 1.445700 13 C 4.036673 2.886882 4.882177 1.403391 2.499969 14 C 2.848277 3.008267 5.879264 2.439416 3.847988 15 C 3.715977 3.810018 5.598587 2.961013 5.058047 16 C 1.737810 4.232024 7.163095 2.934550 4.264953 17 C 1.714949 6.342577 9.528587 4.981529 5.922417 18 C 2.543481 6.357046 8.779955 4.077638 5.341396 19 C 8.189727 11.584495 12.253439 7.984469 9.173454 20 C 3.983259 7.641687 9.478469 4.755267 6.053144 21 C 4.700010 8.732647 10.835071 6.077795 7.046586 22 C 6.074502 9.958746 11.631952 6.965162 7.957457 23 C 6.765347 10.226373 11.213896 6.770570 8.005413 24 C 6.297212 9.317504 9.909043 5.613787 7.145456 25 C 4.981832 7.997568 8.971082 4.475625 6.121649 26 C 5.266554 2.375434 3.626658 2.358708 3.021610 27 C 6.424699 3.624940 2.348326 2.648796 3.667112 28 C 7.594729 4.078909 1.344125 4.034505 4.686435 29 C 7.841754 3.617567 2.352329 4.948074 5.160814 30 C 6.928442 2.343892 3.609727 4.798660 4.721753 31 C 5.608109 1.354903 4.068389 3.687030 3.689119 32 H 7.994296 6.931704 6.843302 4.793950 3.124786 33 H 6.784961 3.429435 5.072188 4.303356 2.136391 34 H 4.107356 4.782621 5.739358 0.977393 3.235255 35 H 2.844261 2.291433 6.230103 3.356929 4.116600 36 H 2.449199 7.253082 10.608337 6.045404 6.846040 37 H 4.424269 8.742981 11.364884 6.579663 7.295973 38 H 6.771312 10.820897 12.680486 7.986266 8.805334 39 H 7.122523 9.757387 9.747619 5.801837 7.473983 40 H 4.925767 7.377866 7.961508 3.627801 5.625370 41 H 6.561853 4.514052 2.590116 2.249195 3.779841 42 H 8.875267 4.505111 2.596590 5.992300 6.130326 43 H 7.369728 2.555279 4.509679 5.768241 5.451842 44 H 4.154745 2.315660 6.152689 3.361341 2.072819 45 H 3.493942 3.843438 6.773107 2.724634 2.043143 46 H 4.209973 4.652464 5.472922 2.626608 5.185003 47 H 3.464766 4.390637 6.573841 3.943764 5.962005 48 H 4.611182 3.469974 4.882251 3.361991 5.264101 6 7 8 9 10 6 N 0.000000 7 N 2.262876 0.000000 8 N 4.441570 6.435649 0.000000 9 N 9.183843 11.271771 7.633104 0.000000 10 C 1.321727 1.358182 5.736816 9.957021 0.000000 11 C 2.203814 1.321808 5.670645 11.346431 2.086681 12 C 2.433194 3.602927 3.376502 10.051512 3.472307 13 C 3.300470 4.419444 2.972268 10.015774 4.295618 14 C 4.609962 5.902242 2.478146 10.052635 5.731076 15 C 5.742540 6.941946 3.172657 10.365058 6.789776 16 C 4.708981 6.432063 1.304747 8.894476 5.982424 17 C 6.024099 8.037145 2.306654 7.760794 7.340254 18 C 5.238471 7.367700 1.378609 6.862938 6.544662 19 C 8.249260 10.395408 6.487260 1.163064 9.107409 20 C 5.628111 7.868424 2.462858 5.393499 6.850909 21 C 6.538058 8.792320 3.732575 4.832375 7.715858 22 C 7.264164 9.515896 4.877802 3.510128 8.333817 23 C 7.193533 9.404974 5.090139 2.592299 8.170799 24 C 6.373704 8.543765 4.252006 3.511433 7.354015 25 C 5.539884 7.737809 2.871013 4.834140 6.654066 26 C 4.033759 4.385129 4.429253 11.351385 4.667874 27 C 4.410498 4.499249 5.185513 11.517948 4.796490 28 C 5.498620 5.081120 6.535057 12.831770 5.648375 29 C 6.191078 5.538900 7.210539 13.923298 6.322355 30 C 5.929513 5.442144 6.691983 13.795935 6.224788 31 C 4.919703 4.885082 5.366958 12.576425 5.447210 32 H 2.100819 2.150900 6.355507 9.658651 1.081856 33 H 3.232641 2.148794 6.166628 12.291526 3.146614 34 H 3.247195 5.033965 1.916718 8.167363 4.388973 35 H 5.086244 6.135696 3.322264 10.948821 6.145619 36 H 6.893216 8.925607 3.350540 7.716920 8.192988 37 H 6.903110 9.111503 4.073287 5.635857 8.104769 38 H 8.093196 10.325053 5.836142 3.492078 9.130548 39 H 6.636636 8.693775 4.891986 3.494869 7.497343 40 H 5.132447 7.224709 2.524706 5.648324 6.224313 41 H 4.199321 4.564550 4.928016 10.709427 4.598693 42 H 7.139656 6.266660 8.283675 14.924774 7.149324 43 H 6.725915 6.112020 7.453353 14.709296 6.993322 44 H 3.260679 3.958120 4.089053 10.982962 4.117752 45 H 2.519286 4.186328 2.765972 9.227453 3.748316 46 H 5.644309 6.975026 2.990956 9.638841 6.676211 47 H 6.640194 7.930152 3.470091 10.544174 7.749319 48 H 6.089317 6.953957 4.179882 11.327728 6.994901 11 12 13 14 15 11 C 0.000000 12 C 2.524565 0.000000 13 C 3.388763 1.554224 0.000000 14 C 4.798775 2.544560 1.566221 0.000000 15 C 5.898190 3.919107 2.563772 1.534438 0.000000 16 C 5.452667 2.969490 2.522875 1.504267 2.481318 17 C 7.212943 4.789305 4.818572 3.915603 4.673139 18 C 6.675769 4.387635 4.271683 3.671104 4.347228 19 C 10.383867 8.973921 8.931723 8.921169 9.263588 20 C 7.392170 5.369034 5.284859 4.934025 5.478674 21 C 8.379515 6.411752 6.530170 6.146773 6.769548 22 C 9.260320 7.492320 7.597168 7.345129 7.885389 23 C 9.265061 7.684517 7.632052 7.544232 7.934380 24 C 8.381281 6.840525 6.600789 6.599560 6.872632 25 C 7.403693 5.641571 5.345192 5.237460 5.562329 26 C 3.317129 2.518119 1.524994 2.537912 2.998430 27 C 3.741877 3.586785 2.534301 3.622929 3.665010 28 C 4.408537 4.728596 3.809564 4.770507 4.656853 29 C 4.714795 5.088784 4.354173 5.125965 5.095358 30 C 4.378859 4.399515 3.851639 4.424461 4.636264 31 C 3.683395 3.113876 2.564739 3.127737 3.616363 32 H 3.131471 4.458967 5.220925 6.634595 7.640521 33 H 1.081069 2.860235 3.594271 4.874961 5.921369 34 H 4.394278 2.661275 1.923745 2.476278 3.072549 35 H 4.912051 2.737923 2.169051 1.093480 2.154571 36 H 8.130977 5.747375 5.877874 4.951785 5.672246 37 H 8.619816 6.563986 6.821782 6.313129 7.047505 38 H 10.096199 8.353197 8.558809 8.276124 8.864129 39 H 8.632707 7.297997 6.942249 7.075431 7.214482 40 H 6.856692 5.154870 4.629046 4.613512 4.790582 41 H 4.029722 3.826515 2.725394 3.862850 3.818090 42 H 5.547658 6.136990 5.438046 6.176698 6.058998 43 H 5.024641 5.080455 4.701004 5.099556 5.348803 44 H 2.722205 1.091211 2.189402 2.814671 4.226144 45 H 3.300998 1.091336 2.177555 2.731171 4.177300 46 H 6.082132 4.225620 2.786888 2.169895 1.092406 47 H 6.849155 4.711693 3.515118 2.171810 1.093040 48 H 5.881387 4.241644 2.830941 2.174930 1.092708 16 17 18 19 20 16 C 0.000000 17 C 2.433321 0.000000 18 C 2.229695 1.371871 0.000000 19 C 7.740755 6.611451 5.699880 0.000000 20 C 3.597256 2.535839 1.469538 4.230437 0.000000 21 C 4.722833 3.029002 2.502969 3.717952 1.403073 22 C 5.979350 4.406669 3.774514 2.452440 2.424829 23 C 6.327856 5.207201 4.270654 1.429236 2.801202 24 C 5.545033 4.944350 3.764555 2.452855 2.425106 25 C 4.161398 3.763889 2.486768 3.718974 1.402459 26 C 3.865337 6.248181 5.757879 10.295885 6.765828 27 C 4.872881 7.237980 6.553766 10.527721 7.370425 28 C 6.127709 8.531068 7.906742 11.862528 8.750318 29 C 6.579261 8.992340 8.555218 12.914391 9.549920 30 C 5.874879 8.222857 7.968385 12.735880 9.099138 31 C 4.533499 6.861071 6.616160 11.495568 7.771084 32 H 6.766655 7.938123 7.054426 8.902591 7.150105 33 H 5.732908 7.627690 7.224648 11.299219 8.088715 34 H 2.431061 4.181525 3.166408 7.104311 3.778835 35 H 2.119283 4.263773 4.332874 9.803784 5.702935 36 H 3.492116 1.080562 2.215685 6.607517 2.940390 37 H 4.829222 2.742003 2.729826 4.583341 2.163138 38 H 6.866915 5.070017 4.648529 2.674751 3.408171 39 H 6.187048 5.883379 4.634019 2.675892 3.408471 40 H 3.783199 4.034600 2.687247 4.593216 2.152228 41 H 4.889327 7.133891 6.273795 9.762182 6.903704 42 H 7.643480 10.059037 9.631592 13.931787 10.620128 43 H 6.520708 8.784630 8.671309 13.631086 9.876853 44 H 3.383725 5.143331 5.012082 9.889182 6.133637 45 H 2.554148 3.924900 3.538968 8.136063 4.485790 46 H 2.767144 4.797975 4.189083 8.574519 5.085194 47 H 2.690778 4.482559 4.395141 9.433947 5.581218 48 H 3.436310 5.707169 5.403770 10.242330 6.526816 21 22 23 24 25 21 C 0.000000 22 C 1.385203 0.000000 23 C 2.411816 1.402741 0.000000 24 C 2.790073 2.427806 1.401745 0.000000 25 C 2.415414 2.790016 2.411793 1.386223 0.000000 26 C 8.038720 9.080457 9.035662 7.927218 6.716362 27 C 8.702547 9.610732 9.366148 8.144265 7.059309 28 C 10.085842 10.994177 10.725081 9.481169 8.420621 29 C 10.849313 11.857325 11.714445 10.524961 9.383020 30 C 10.333167 11.441175 11.461184 10.366234 9.135288 31 C 8.979337 10.111187 10.192692 9.150213 7.887605 32 H 7.922836 8.373493 8.107631 7.346547 6.837436 33 H 9.103571 10.068853 10.130467 9.229306 8.171937 34 H 5.108975 6.003744 5.850933 4.734171 3.541311 35 H 6.804338 8.074435 8.403727 7.546528 6.171362 36 H 2.932342 4.252799 5.275536 5.288170 4.291234 37 H 1.085076 2.133078 3.389864 3.874911 3.403885 38 H 2.147335 1.084662 2.159171 3.410175 3.874649 39 H 3.874843 3.410468 2.158384 1.084778 2.148391 40 H 3.397309 3.874183 3.395171 2.143039 1.084191 41 H 8.253293 9.046862 8.671142 7.397514 6.413857 42 H 11.926517 12.923490 12.751656 11.541528 10.421489 43 H 11.064684 12.224891 12.327786 11.278514 10.014879 44 H 7.098111 8.256962 8.570619 7.793860 6.557320 45 H 5.426011 6.527685 6.827922 6.109287 4.918553 46 H 6.442096 7.429287 7.308238 6.150790 4.920442 47 H 6.779016 7.935142 8.090054 7.124722 5.812752 48 H 7.832579 8.935470 8.935624 7.822572 6.540391 26 27 28 29 30 26 C 0.000000 27 C 1.395911 0.000000 28 C 2.410305 1.386701 0.000000 29 C 2.829280 2.430472 1.386428 0.000000 30 C 2.445868 2.787276 2.383030 1.391386 0.000000 31 C 1.396728 2.380961 2.724299 2.396730 1.385629 32 H 5.638283 5.629419 6.454807 7.218821 7.226490 33 H 3.163240 3.683948 4.097670 4.094858 3.621591 34 H 3.196218 3.611383 4.996520 5.879397 5.636228 35 H 2.765113 4.043006 5.001113 5.058359 4.105299 36 H 7.302317 8.314190 9.602143 10.032832 9.218694 37 H 8.341812 9.146923 10.517392 11.167290 10.526693 38 H 10.058679 10.634547 12.020288 12.854104 12.391851 39 H 8.150246 8.182475 9.464975 10.601086 10.584235 40 H 5.897459 6.123884 7.462339 8.473559 8.317767 41 H 2.147496 1.082750 2.148322 3.405875 3.869937 42 H 3.913246 3.406977 2.148860 1.084163 2.164793 43 H 3.413056 3.871190 3.380956 2.164689 1.084449 44 H 2.742015 3.991976 4.931937 4.989360 4.054723 45 H 3.462761 4.491334 5.717432 6.141308 5.436166 46 H 3.324126 3.653948 4.733630 5.438515 5.221744 47 H 4.007964 4.727078 5.638553 5.958999 5.404780 48 H 2.666615 3.192122 3.927456 4.234302 3.845797 31 32 33 34 35 31 C 0.000000 32 H 6.485877 0.000000 33 H 3.118423 4.162490 0.000000 34 H 4.435592 5.020108 4.971537 0.000000 35 H 2.833865 7.123858 4.783823 3.479599 0.000000 36 H 7.858933 8.741194 8.550646 5.223978 5.207010 37 H 9.149370 8.377540 9.278953 5.637167 6.817713 38 H 11.045745 9.127354 10.908441 7.027147 8.943018 39 H 9.445594 7.402158 9.505391 5.022505 8.084621 40 H 7.129630 6.475840 7.585937 2.757310 5.630153 41 H 3.369531 5.288569 4.240782 3.171404 4.523045 42 H 3.390734 8.002087 4.862020 6.933425 6.065336 43 H 2.136356 8.015601 4.126202 6.557514 4.577491 44 H 2.809100 5.155181 2.682100 3.643057 2.561365 45 H 4.107631 4.597734 3.789301 2.556656 3.021121 46 H 4.247831 7.419806 6.259208 2.651605 3.062893 47 H 4.427762 8.597275 6.840039 3.881778 2.513499 48 H 3.064318 7.889435 5.745003 3.746692 2.475770 36 37 38 39 40 36 H 0.000000 37 H 2.312861 0.000000 38 H 4.712841 2.457188 0.000000 39 H 6.302141 4.959648 4.305822 0.000000 40 H 4.763133 4.300683 4.958828 2.472909 0.000000 41 H 8.210927 8.808443 10.092388 7.334066 5.433687 42 H 11.095617 12.250399 13.925613 11.576166 9.491734 43 H 9.731318 11.175121 13.144405 11.548647 9.238894 44 H 6.034506 7.109552 9.064481 8.308910 6.115112 45 H 4.830501 5.527238 7.346040 6.681075 4.607084 46 H 5.808964 6.878074 8.454569 6.377234 4.041254 47 H 5.372683 6.965341 8.864406 7.543128 5.155864 48 H 6.703277 8.112589 9.924791 8.087705 5.702736 41 42 43 44 45 41 H 0.000000 42 H 4.291290 0.000000 43 H 4.953930 2.522942 0.000000 44 H 4.477063 5.989586 4.533651 0.000000 45 H 4.567108 7.200580 6.087151 1.772235 0.000000 46 H 3.494828 6.393026 6.056470 4.767275 4.408127 47 H 4.896582 6.872471 5.984039 4.909722 4.823198 48 H 3.556776 5.130747 4.542091 4.415796 4.737552 46 47 48 46 H 0.000000 47 H 1.775401 0.000000 48 H 1.774650 1.771091 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2295882 0.0722157 0.0655256 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2351563740 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-53453.chk" B after Tr= -0.000010 -0.000006 0.000009 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40649283. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 1848. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 3145 1656. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 1848. Iteration 1 A^-1*A deviation from orthogonality is 2.28D-15 for 1614 1397. Error on total polarization charges = 0.00935 SCF Done: E(RAPF) = -1794.20712089 A.U. after 3 cycles NFock= 3 Conv=0.91D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000037 0.000000274 -0.000000057 2 9 0.000000345 0.000000751 0.000000538 3 9 0.000000034 0.000000690 0.000000036 4 8 -0.000000017 -0.000000031 0.000000076 5 7 0.000000250 0.000000052 0.000000395 6 7 0.000000464 -0.000000382 0.000000340 7 7 0.000000543 -0.000000202 0.000000738 8 7 -0.000000262 0.000000033 -0.000000287 9 7 -0.000000461 -0.000001653 -0.000000877 10 6 0.000000497 -0.000000336 0.000000538 11 6 0.000000587 0.000000003 0.000000652 12 6 0.000000163 -0.000000019 0.000000369 13 6 0.000000027 0.000000372 -0.000000041 14 6 -0.000000026 0.000000543 0.000000036 15 6 -0.000000203 0.000000592 -0.000000223 16 6 0.000000091 0.000000133 -0.000000127 17 6 -0.000000190 -0.000000115 -0.000000106 18 6 -0.000000179 -0.000000283 -0.000000193 19 6 -0.000000462 -0.000001355 -0.000000822 20 6 -0.000000183 -0.000000576 -0.000000263 21 6 -0.000000180 -0.000000746 -0.000000344 22 6 -0.000000091 -0.000001103 -0.000000554 23 6 -0.000000366 -0.000001119 -0.000000608 24 6 -0.000000375 -0.000000934 -0.000000509 25 6 -0.000000233 -0.000000681 -0.000000490 26 6 0.000000009 0.000000575 0.000000125 27 6 -0.000000081 0.000000566 0.000000164 28 6 0.000000070 0.000000635 0.000000371 29 6 0.000000153 0.000001007 0.000000228 30 6 0.000000157 0.000001022 0.000000449 31 6 0.000000280 0.000000638 0.000000616 32 1 0.000000467 -0.000000617 0.000000502 33 1 0.000000520 0.000000273 0.000000706 34 1 -0.000000071 -0.000000037 -0.000000109 35 1 0.000000018 0.000000599 0.000000114 36 1 -0.000000074 -0.000000200 -0.000000152 37 1 -0.000000119 -0.000000664 -0.000000285 38 1 -0.000000212 -0.000001186 -0.000000520 39 1 -0.000000457 -0.000000988 -0.000000716 40 1 -0.000000351 -0.000000469 -0.000000518 41 1 -0.000000079 0.000000357 -0.000000078 42 1 0.000000158 0.000001149 0.000000363 43 1 0.000000253 0.000001202 0.000000567 44 1 0.000000335 0.000000337 0.000000414 45 1 0.000000239 -0.000000047 0.000000307 46 1 -0.000000369 0.000000449 -0.000000354 47 1 -0.000000348 0.000000699 -0.000000282 48 1 -0.000000232 0.000000790 -0.000000125 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001653 RMS 0.000000499 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000400 RMS 0.000000067 Search for a local minimum. Step number 242 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 242 DE= 5.00D-11 DEPred=-8.39D-12 R=-5.96D+00 Trust test=-5.96D+00 RLast= 5.56D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 0 0 -1 0 -1 -1 ITU= 0 -1 -1 -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 -1 0 0 -1 0 ITU= -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 -1 -1 0 0 ITU= -1 0 -1 -1 -1 0 -1 0 0 0 -1 -1 0 -1 -1 0 0 -1 0 0 ITU= -1 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 0 0 -1 0 -1 Eigenvalues --- 0.00222 0.00286 0.00302 0.00402 0.00504 Eigenvalues --- 0.00813 0.00948 0.01268 0.01473 0.01637 Eigenvalues --- 0.01795 0.01929 0.02049 0.02068 0.02079 Eigenvalues --- 0.02129 0.02143 0.02154 0.02175 0.02186 Eigenvalues --- 0.02195 0.02202 0.02213 0.02229 0.02234 Eigenvalues --- 0.02255 0.02268 0.02290 0.02305 0.02413 Eigenvalues --- 0.02476 0.02502 0.03123 0.04586 0.04694 Eigenvalues --- 0.04884 0.05088 0.05497 0.05563 0.05582 Eigenvalues --- 0.05801 0.06104 0.06284 0.06627 0.07318 Eigenvalues --- 0.07400 0.08459 0.08638 0.09900 0.12600 Eigenvalues --- 0.15078 0.15507 0.15784 0.15944 0.15959 Eigenvalues --- 0.15994 0.16001 0.16002 0.16011 0.16021 Eigenvalues --- 0.16026 0.16121 0.16191 0.16967 0.18637 Eigenvalues --- 0.19119 0.19349 0.20690 0.21998 0.22062 Eigenvalues --- 0.22355 0.22818 0.23015 0.23409 0.23760 Eigenvalues --- 0.23982 0.24477 0.24678 0.24852 0.24981 Eigenvalues --- 0.25087 0.25173 0.25808 0.26404 0.26583 Eigenvalues --- 0.27226 0.28521 0.29405 0.30088 0.31096 Eigenvalues --- 0.32188 0.33623 0.34445 0.34502 0.34532 Eigenvalues --- 0.34671 0.34741 0.34816 0.34997 0.35354 Eigenvalues --- 0.35415 0.35439 0.35466 0.35496 0.35577 Eigenvalues --- 0.35686 0.35982 0.36126 0.36543 0.37110 Eigenvalues --- 0.39627 0.40892 0.41299 0.42137 0.42340 Eigenvalues --- 0.42872 0.44216 0.45320 0.45568 0.46570 Eigenvalues --- 0.46785 0.46879 0.47225 0.47366 0.47549 Eigenvalues --- 0.47935 0.48504 0.49181 0.51298 0.51475 Eigenvalues --- 0.52637 0.53756 0.54057 0.56218 0.59269 Eigenvalues --- 0.65091 0.67583 1.26679 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 242 241 240 239 238 237 236 235 234 233 RFO step: Lambda=-6.79201170D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.21648121D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002980 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28399 0.00000 0.00000 0.00000 0.00000 3.28399 R2 3.24078 0.00000 0.00000 0.00000 0.00000 3.24078 R3 2.56040 -0.00000 0.00000 -0.00000 -0.00000 2.56039 R4 2.54003 0.00000 0.00000 0.00000 0.00000 2.54003 R5 2.65202 0.00000 0.00000 0.00000 0.00000 2.65203 R6 1.84701 -0.00000 0.00000 0.00000 0.00000 1.84701 R7 2.55187 0.00000 0.00000 0.00000 0.00000 2.55187 R8 2.54375 -0.00000 0.00000 -0.00000 -0.00000 2.54375 R9 2.73198 0.00000 0.00000 0.00000 0.00000 2.73198 R10 2.49770 0.00000 0.00000 -0.00000 -0.00000 2.49770 R11 2.56659 -0.00000 0.00000 -0.00000 -0.00000 2.56659 R12 2.49785 -0.00000 0.00000 0.00000 0.00000 2.49785 R13 2.46561 -0.00000 0.00000 -0.00000 -0.00000 2.46561 R14 2.60519 0.00000 0.00000 -0.00000 -0.00000 2.60519 R15 2.19787 -0.00000 0.00000 -0.00000 -0.00000 2.19787 R16 2.04441 -0.00000 0.00000 -0.00000 -0.00000 2.04441 R17 2.04293 0.00000 0.00000 0.00000 0.00000 2.04293 R18 2.93706 -0.00000 0.00000 -0.00000 -0.00000 2.93706 R19 2.06209 0.00000 0.00000 0.00000 0.00000 2.06209 R20 2.06233 0.00000 0.00000 0.00000 0.00000 2.06233 R21 2.95973 -0.00000 0.00000 -0.00000 -0.00000 2.95973 R22 2.88182 -0.00000 0.00000 -0.00000 -0.00000 2.88182 R23 2.89967 -0.00000 0.00000 -0.00000 -0.00000 2.89967 R24 2.84265 -0.00000 0.00000 -0.00000 -0.00000 2.84265 R25 2.06638 0.00000 0.00000 0.00000 0.00000 2.06638 R26 2.06435 -0.00000 0.00000 -0.00000 -0.00000 2.06435 R27 2.06555 0.00000 0.00000 0.00000 0.00000 2.06555 R28 2.06492 -0.00000 0.00000 -0.00000 -0.00000 2.06492 R29 2.59246 0.00000 0.00000 -0.00000 -0.00000 2.59246 R30 2.04197 0.00000 0.00000 0.00000 0.00000 2.04197 R31 2.77702 0.00000 0.00000 0.00000 0.00000 2.77702 R32 2.70086 -0.00000 0.00000 -0.00000 -0.00000 2.70086 R33 2.65142 -0.00000 0.00000 -0.00000 -0.00000 2.65142 R34 2.65026 0.00000 0.00000 0.00000 0.00000 2.65026 R35 2.61765 0.00000 0.00000 0.00000 0.00000 2.61765 R36 2.05050 0.00000 0.00000 0.00000 0.00000 2.05050 R37 2.65080 -0.00000 0.00000 -0.00000 -0.00000 2.65080 R38 2.04971 -0.00000 0.00000 -0.00000 -0.00000 2.04971 R39 2.64891 -0.00000 0.00000 -0.00000 -0.00000 2.64891 R40 2.61958 -0.00000 0.00000 -0.00000 -0.00000 2.61958 R41 2.04993 -0.00000 0.00000 -0.00000 -0.00000 2.04993 R42 2.04882 0.00000 0.00000 0.00000 0.00000 2.04882 R43 2.63789 -0.00000 0.00000 -0.00000 -0.00000 2.63789 R44 2.63943 -0.00000 0.00000 -0.00000 -0.00000 2.63943 R45 2.62049 -0.00000 0.00000 -0.00000 -0.00000 2.62049 R46 2.04610 -0.00000 0.00000 -0.00000 -0.00000 2.04610 R47 2.61997 0.00000 0.00000 0.00000 0.00000 2.61997 R48 2.62934 0.00000 0.00000 0.00000 0.00000 2.62934 R49 2.04877 0.00000 0.00000 0.00000 0.00000 2.04877 R50 2.61846 0.00000 0.00000 0.00000 0.00000 2.61846 R51 2.04931 0.00000 0.00000 0.00000 0.00000 2.04931 A1 1.56409 0.00000 0.00000 0.00000 0.00000 1.56409 A2 1.85758 -0.00000 0.00000 0.00000 0.00000 1.85758 A3 1.91338 -0.00000 0.00000 -0.00000 -0.00000 1.91338 A4 2.11061 0.00000 0.00000 0.00000 0.00000 2.11061 A5 2.25878 0.00000 0.00000 0.00000 0.00000 2.25878 A6 1.78733 0.00000 0.00000 0.00000 0.00000 1.78734 A7 1.78476 0.00000 0.00000 -0.00000 -0.00000 1.78476 A8 1.96107 0.00000 0.00000 0.00000 0.00000 1.96107 A9 2.01072 -0.00000 0.00000 -0.00000 -0.00000 2.01072 A10 2.12132 0.00000 0.00000 0.00000 0.00000 2.12132 A11 2.15113 0.00000 0.00000 -0.00000 -0.00000 2.15113 A12 1.92858 0.00000 0.00000 0.00000 0.00000 1.92858 A13 2.14607 -0.00000 0.00000 -0.00000 -0.00000 2.14607 A14 2.20848 -0.00000 0.00000 -0.00000 -0.00000 2.20848 A15 1.96939 0.00000 0.00000 0.00000 0.00000 1.96939 A16 1.89858 -0.00000 0.00000 -0.00000 -0.00000 1.89858 A17 1.85784 -0.00000 0.00000 0.00000 0.00000 1.85784 A18 1.92835 -0.00000 0.00000 -0.00000 -0.00000 1.92835 A19 1.91199 -0.00000 0.00000 0.00000 0.00000 1.91199 A20 1.89515 0.00000 0.00000 0.00000 0.00000 1.89515 A21 1.91794 0.00000 0.00000 0.00000 0.00000 1.91794 A22 1.92584 0.00000 0.00000 -0.00000 -0.00000 1.92584 A23 1.87164 0.00000 0.00000 0.00000 0.00000 1.87165 A24 1.90700 -0.00000 0.00000 -0.00000 -0.00000 1.90699 A25 1.91502 -0.00000 0.00000 -0.00000 -0.00000 1.91502 A26 1.92623 0.00000 0.00000 -0.00000 -0.00000 1.92623 A27 1.94689 0.00000 0.00000 0.00000 0.00000 1.94689 A28 1.92833 -0.00000 0.00000 -0.00000 -0.00000 1.92833 A29 1.88421 -0.00000 0.00000 0.00000 0.00000 1.88421 A30 1.91082 0.00000 0.00000 0.00000 0.00000 1.91082 A31 1.90224 -0.00000 0.00000 -0.00000 -0.00000 1.90224 A32 1.89015 0.00000 0.00000 0.00000 0.00000 1.89015 A33 1.92431 0.00000 0.00000 0.00000 0.00000 1.92431 A34 1.92629 -0.00000 0.00000 -0.00000 -0.00000 1.92629 A35 1.93096 -0.00000 0.00000 -0.00000 -0.00000 1.93095 A36 1.89643 -0.00000 0.00000 0.00000 0.00000 1.89643 A37 1.89567 -0.00000 0.00000 0.00000 0.00000 1.89567 A38 1.88930 0.00000 0.00000 0.00000 0.00000 1.88930 A39 1.98177 -0.00000 0.00000 -0.00000 -0.00000 1.98177 A40 2.14274 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3.13882 -0.00000 0.00000 -0.00000 -0.00000 3.13882 D122 -0.00061 -0.00000 0.00000 -0.00000 -0.00000 -0.00061 D123 -0.00349 -0.00000 0.00000 -0.00000 -0.00000 -0.00349 D124 3.14026 -0.00000 0.00000 -0.00000 -0.00000 3.14026 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000192 0.000006 NO RMS Displacement 0.000030 0.000004 NO Predicted change in Energy=-1.845407D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965000 7.977810 6.696178 2 9 0 -2.000557 10.814026 2.790445 3 9 0 2.384596 9.355884 -0.047432 4 8 0 1.084290 8.430112 4.473325 5 7 0 1.112227 11.209736 5.093616 6 7 0 2.117101 10.937284 5.953593 7 7 0 2.694588 12.634683 4.573032 8 7 0 -0.488041 7.380427 6.491697 9 7 0 3.764717 4.202451 11.976109 10 6 0 3.038843 11.816511 5.601011 11 6 0 1.474411 12.219253 4.280182 12 6 0 -0.110573 10.438701 5.111381 13 6 0 -0.053997 9.196426 4.179092 14 6 0 -1.351648 8.342113 4.377329 15 6 0 -1.365896 7.116373 3.454367 16 6 0 -1.473547 7.894169 5.808169 17 6 0 -2.183206 7.277926 8.052648 18 6 0 -0.863211 7.031638 7.771602 19 6 0 2.980863 4.684892 11.265095 20 6 0 0.124513 6.436284 8.682369 21 6 0 -0.109825 6.366594 10.063977 22 6 0 0.820475 5.791129 10.913782 23 6 0 2.016710 5.277013 10.391874 24 6 0 2.266412 5.348552 9.014405 25 6 0 1.326431 5.923402 8.173216 26 6 0 0.067776 9.647530 2.727444 27 6 0 1.184460 9.289987 1.969984 28 6 0 1.297015 9.716452 0.655299 29 6 0 0.330565 10.498859 0.042112 30 6 0 -0.788113 10.862851 0.785095 31 6 0 -0.898400 10.436315 2.098820 32 1 0 3.991801 11.872405 6.110088 33 1 0 0.826373 12.616678 3.511539 34 1 0 0.907649 7.989449 5.327674 35 1 0 -2.211409 8.975222 4.141362 36 1 0 -2.733398 7.070031 8.959115 37 1 0 -1.019804 6.781014 10.485384 38 1 0 0.631595 5.744566 11.980857 39 1 0 3.191737 4.951459 8.610878 40 1 0 1.515236 5.972301 7.106712 41 1 0 1.959313 8.679509 2.416376 42 1 0 0.452552 10.813419 -0.988218 43 1 0 -1.576573 11.472903 0.358250 44 1 0 -0.940315 11.089423 4.830612 45 1 0 -0.256505 10.114577 6.143204 46 1 0 -0.483914 6.497373 3.634080 47 1 0 -2.259241 6.513435 3.636406 48 1 0 -1.368433 7.423863 2.405819 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.922298 0.000000 3 F 8.717427 5.423033 0.000000 4 O 4.641379 4.246341 4.794277 0.000000 5 N 5.444017 3.892378 5.611244 2.848130 0.000000 6 N 5.927703 5.193823 6.211656 3.089304 1.350393 7 N 7.630541 5.341984 5.674090 4.503490 2.192111 8 N 2.556170 5.270349 7.410444 2.765482 4.379394 9 N 9.349872 12.701486 13.154016 9.019400 10.173812 10 C 7.209795 5.856604 6.195775 4.069355 2.082660 11 C 6.598124 4.033532 5.268355 3.814064 1.346097 12 C 4.088438 3.016563 5.831955 2.422652 1.445700 13 C 4.036668 2.886878 4.882178 1.403391 2.499969 14 C 2.848277 3.008262 5.879265 2.439416 3.847987 15 C 3.715985 3.810016 5.598589 2.961013 5.058048 16 C 1.737811 4.232017 7.163096 2.934549 4.264950 17 C 1.714949 6.342566 9.528589 4.981527 5.922404 18 C 2.543481 6.357039 8.779958 4.077637 5.341392 19 C 8.189726 11.584495 12.253447 7.984473 9.173469 20 C 3.983259 7.641683 9.478473 4.755267 6.053145 21 C 4.700012 8.732628 10.835062 6.077780 7.046554 22 C 6.074503 9.958731 11.631946 6.965150 7.957433 23 C 6.765346 10.226371 11.213903 6.770573 8.005424 24 C 6.297209 9.317516 9.909064 5.613807 7.145502 25 C 4.981829 7.997580 8.971104 4.475648 6.121694 26 C 5.266549 2.375433 3.626658 2.358709 3.021612 27 C 6.424697 3.624939 2.348326 2.648799 3.667114 28 C 7.594727 4.078909 1.344125 4.034508 4.686439 29 C 7.841749 3.617567 2.352329 4.948077 5.160817 30 C 6.928434 2.343893 3.609727 4.798661 4.721755 31 C 5.608100 1.354903 4.068389 3.687029 3.689120 32 H 7.994276 6.931706 6.843320 4.793954 3.124786 33 H 6.784949 3.429441 5.072190 4.303358 2.136391 34 H 4.107353 4.782618 5.739362 0.977393 3.235256 35 H 2.844260 2.291427 6.230101 3.356930 4.116600 36 H 2.449201 7.253071 10.608339 6.045400 6.846025 37 H 4.424273 8.742948 11.364862 6.579634 7.295909 38 H 6.771315 10.820874 12.680471 7.986246 8.805292 39 H 7.122520 9.757410 9.747654 5.801870 7.474056 40 H 4.925761 7.377890 7.961545 3.627847 5.625451 41 H 6.561855 4.514052 2.590116 2.249201 3.779844 42 H 8.875262 4.505112 2.596590 5.992303 6.130330 43 H 7.369717 2.555279 4.509679 5.768242 5.451843 44 H 4.154735 2.315650 6.152682 3.361341 2.072818 45 H 3.493923 3.843428 6.773109 2.724637 2.043144 46 H 4.209980 4.652464 5.472930 2.626610 5.185005 47 H 3.464779 4.390632 6.573842 3.943765 5.962004 48 H 4.611190 3.469975 4.882250 3.361989 5.264101 6 7 8 9 10 6 N 0.000000 7 N 2.262875 0.000000 8 N 4.441571 6.435652 0.000000 9 N 9.183862 11.271791 7.633103 0.000000 10 C 1.321727 1.358182 5.736818 9.957042 0.000000 11 C 2.203814 1.321808 5.670649 11.346449 2.086681 12 C 2.433195 3.602928 3.376507 10.051527 3.472307 13 C 3.300470 4.419448 2.972270 10.015780 4.295620 14 C 4.609961 5.902244 2.478146 10.052634 5.731077 15 C 5.742539 6.941951 3.172652 10.365048 6.789779 16 C 4.708976 6.432060 1.304746 8.894475 5.982420 17 C 6.024082 8.037129 2.306655 7.760792 7.340236 18 C 5.238463 7.367694 1.378609 6.862937 6.544654 19 C 8.249276 10.395425 6.487260 1.163064 9.107426 20 C 5.628111 7.868424 2.462858 5.393498 6.850907 21 C 6.538017 8.792279 3.732571 4.832375 7.715813 22 C 7.264133 9.515863 4.877799 3.510128 8.333782 23 C 7.193545 9.404986 5.090138 2.592299 8.170811 24 C 6.373758 8.543819 4.252009 3.511433 7.354073 25 C 5.539937 7.737860 2.871017 4.834139 6.654121 26 C 4.033762 4.385137 4.429253 11.351390 4.667880 27 C 4.410504 4.499259 5.185515 11.517955 4.796500 28 C 5.498626 5.081133 6.535058 12.831778 5.648388 29 C 6.191084 5.538915 7.210539 13.923305 6.322367 30 C 5.929517 5.442156 6.691982 13.795941 6.224797 31 C 4.919704 4.885091 5.366956 12.576429 5.447216 32 H 2.100819 2.150900 6.355508 9.658674 1.081856 33 H 3.232641 2.148794 6.166632 12.291543 3.146614 34 H 3.247195 5.033968 1.916718 8.167367 4.388975 35 H 5.086243 6.135699 3.322265 10.948822 6.145620 36 H 6.893195 8.925587 3.350540 7.716914 8.192966 37 H 6.903034 9.111425 4.073279 5.635858 8.104686 38 H 8.093143 10.324995 5.836138 3.492077 9.130486 39 H 6.636724 8.693865 4.891991 3.494868 7.497440 40 H 5.132542 7.224801 2.524714 5.648324 6.224412 41 H 4.199327 4.564559 4.928021 10.709436 4.598703 42 H 7.139664 6.266676 8.283675 14.924782 7.149338 43 H 6.725918 6.112032 7.453350 14.709300 6.993331 44 H 3.260679 3.958119 4.089060 10.982980 4.117751 45 H 2.519287 4.186327 2.765978 9.227472 3.748316 46 H 5.644310 6.975033 2.990949 9.638827 6.676216 47 H 6.640193 7.930156 3.470087 10.544163 7.749321 48 H 6.089316 6.953963 4.179877 11.327717 6.994904 11 12 13 14 15 11 C 0.000000 12 C 2.524565 0.000000 13 C 3.388765 1.554223 0.000000 14 C 4.798777 2.544559 1.566221 0.000000 15 C 5.898194 3.919106 2.563772 1.534438 0.000000 16 C 5.452665 2.969488 2.522874 1.504266 2.481318 17 C 7.212930 4.789296 4.818569 3.915603 4.673144 18 C 6.675765 4.387633 4.271682 3.671104 4.347227 19 C 10.383882 8.973935 8.931728 8.921168 9.263579 20 C 7.392172 5.369038 5.284861 4.934025 5.478671 21 C 8.379481 6.411729 6.530156 6.146768 6.769551 22 C 9.260295 7.492306 7.597158 7.345125 7.885389 23 C 9.265072 7.684528 7.632056 7.544231 7.934372 24 C 8.381328 6.840561 6.600809 6.599563 6.872617 25 C 7.403739 5.641609 5.345213 5.237464 5.562315 26 C 3.317134 2.518117 1.524993 2.537911 2.998430 27 C 3.741882 3.586785 2.534302 3.622929 3.665011 28 C 4.408544 4.728595 3.809564 4.770506 4.656854 29 C 4.714804 5.088782 4.354173 5.125963 5.095358 30 C 4.378867 4.399512 3.851637 4.424458 4.636264 31 C 3.683401 3.113872 2.564736 3.127734 3.616362 32 H 3.131471 4.458968 5.220928 6.634595 7.640524 33 H 1.081070 2.860235 3.594273 4.874964 5.921374 34 H 4.394280 2.661277 1.923746 2.476278 3.072548 35 H 4.912054 2.737922 2.169051 1.093480 2.154570 36 H 8.130962 5.747365 5.877871 4.951786 5.672253 37 H 8.619749 6.563938 6.821753 6.313120 7.047513 38 H 10.096152 8.353168 8.558791 8.276118 8.864132 39 H 8.632784 7.298052 6.942281 7.075437 7.214463 40 H 6.856774 5.154933 4.629086 4.613520 4.790558 41 H 4.029726 3.826517 2.725397 3.862853 3.818093 42 H 5.547666 6.136988 5.438046 6.176696 6.058998 43 H 5.024648 5.080450 4.701002 5.099552 5.348801 44 H 2.722203 1.091212 2.189401 2.814671 4.226144 45 H 3.300997 1.091336 2.177555 2.731168 4.177298 46 H 6.082138 4.225621 2.786890 2.169896 1.092406 47 H 6.849158 4.711692 3.515118 2.171809 1.093040 48 H 5.881391 4.241642 2.830940 2.174929 1.092708 16 17 18 19 20 16 C 0.000000 17 C 2.433321 0.000000 18 C 2.229695 1.371871 0.000000 19 C 7.740754 6.611449 5.699879 0.000000 20 C 3.597256 2.535838 1.469538 4.230436 0.000000 21 C 4.722830 3.029006 2.502969 3.717952 1.403073 22 C 5.979348 4.406672 3.774514 2.452439 2.424829 23 C 6.327855 5.207199 4.270653 1.429236 2.801201 24 C 5.545034 4.944346 3.764555 2.452854 2.425105 25 C 4.161400 3.763884 2.486768 3.718974 1.402459 26 C 3.865335 6.248178 5.757878 10.295889 6.765829 27 C 4.872882 7.237980 6.553767 10.527728 7.370428 28 C 6.127708 8.531068 7.906743 11.862535 8.750321 29 C 6.579259 8.992337 8.555217 12.914397 9.549922 30 C 5.874876 8.222851 7.968382 12.735885 9.099138 31 C 4.533495 6.861065 6.616156 11.495571 7.771082 32 H 6.766650 7.938103 7.054417 8.902609 7.150102 33 H 5.732908 7.627680 7.224646 11.299234 8.088718 34 H 2.431060 4.181522 3.166407 7.104314 3.778836 35 H 2.119283 4.263773 4.332874 9.803785 5.702936 36 H 3.492117 1.080562 2.215685 6.607512 2.940387 37 H 4.829216 2.742012 2.729825 4.583342 2.163138 38 H 6.866912 5.070022 4.648529 2.674750 3.408171 39 H 6.187050 5.883373 4.634018 2.675891 3.408471 40 H 3.783202 4.034591 2.687245 4.593216 2.152228 41 H 4.889330 7.133894 6.273800 9.762190 6.903710 42 H 7.643478 10.059034 9.631591 13.931794 10.620130 43 H 6.520703 8.784622 8.671304 13.631089 9.876850 44 H 3.383726 5.143326 5.012085 9.889198 6.133645 45 H 2.554144 3.924887 3.538967 8.136080 4.485797 46 H 2.767143 4.797979 4.189081 8.574507 5.085188 47 H 2.690780 4.482568 4.395142 9.433937 5.581216 48 H 3.436310 5.707174 5.403769 10.242320 6.526812 21 22 23 24 25 21 C 0.000000 22 C 1.385203 0.000000 23 C 2.411816 1.402740 0.000000 24 C 2.790074 2.427806 1.401745 0.000000 25 C 2.415414 2.790016 2.411793 1.386223 0.000000 26 C 8.038706 9.080447 9.035665 7.927236 6.716381 27 C 8.702535 9.610724 9.366153 8.144286 7.059330 28 C 10.085831 10.994168 10.725086 9.481189 8.420640 29 C 10.849301 11.857316 11.714449 10.524979 9.383038 30 C 10.333153 11.441163 11.461187 10.366250 9.135304 31 C 8.979321 10.111174 10.192694 9.150228 7.887620 32 H 7.922786 8.373452 8.107643 7.346610 6.837495 33 H 9.103541 10.068831 10.130478 9.229349 8.171979 34 H 5.108960 6.003733 5.850935 4.734190 3.541333 35 H 6.804334 8.074432 8.403728 7.546533 6.171367 36 H 2.932350 4.252802 5.275532 5.288160 4.291224 37 H 1.085076 2.133079 3.389864 3.874912 3.403885 38 H 2.147336 1.084662 2.159170 3.410175 3.874649 39 H 3.874844 3.410468 2.158383 1.084778 2.148391 40 H 3.397309 3.874184 3.395172 2.143040 1.084191 41 H 8.253284 9.046855 8.671149 7.397537 6.413881 42 H 11.926505 12.923481 12.751661 11.541547 10.421507 43 H 11.064668 12.224878 12.327787 11.278529 10.014894 44 H 7.098094 8.256953 8.570633 7.793896 6.557356 45 H 5.425988 6.527672 6.827937 6.109328 4.918596 46 H 6.442098 7.429285 7.308227 6.150771 4.920422 47 H 6.779028 7.935149 8.090046 7.124700 5.812730 48 H 7.832579 8.935468 8.935616 7.822558 6.540379 26 27 28 29 30 26 C 0.000000 27 C 1.395910 0.000000 28 C 2.410304 1.386701 0.000000 29 C 2.829280 2.430473 1.386428 0.000000 30 C 2.445868 2.787276 2.383030 1.391386 0.000000 31 C 1.396727 2.380960 2.724298 2.396730 1.385629 32 H 5.638291 5.629432 6.454822 7.218836 7.226501 33 H 3.163245 3.683950 4.097673 4.094863 3.621598 34 H 3.196219 3.611385 4.996523 5.879399 5.636228 35 H 2.765112 4.043005 5.001110 5.058355 4.105294 36 H 7.302314 8.314190 9.602142 10.032829 9.218688 37 H 8.341784 9.146898 10.517367 11.167264 10.526664 38 H 10.058661 10.634530 12.020272 12.854086 12.391831 39 H 8.150276 8.182509 9.465008 10.601117 10.584263 40 H 5.897494 6.123922 7.462374 8.473591 8.317796 41 H 2.147497 1.082750 2.148322 3.405875 3.869937 42 H 3.913246 3.406977 2.148860 1.084163 2.164793 43 H 3.413056 3.871190 3.380956 2.164690 1.084449 44 H 2.742010 3.991971 4.931930 4.989352 4.054714 45 H 3.462760 4.491336 5.717433 6.141307 5.436162 46 H 3.324129 3.653954 4.733637 5.438520 5.221747 47 H 4.007963 4.727079 5.638553 5.958997 5.404776 48 H 2.666614 3.192120 3.927454 4.234301 3.845797 31 32 33 34 35 31 C 0.000000 32 H 6.485884 0.000000 33 H 3.118429 4.162490 0.000000 34 H 4.435591 5.020111 4.971539 0.000000 35 H 2.833861 7.123859 4.783827 3.479599 0.000000 36 H 7.858927 8.741169 8.550634 5.223975 5.207011 37 H 9.149340 8.377449 9.278892 5.637141 6.817703 38 H 11.045725 9.127285 10.908400 7.027129 8.943013 39 H 9.445621 7.402267 9.505460 5.022536 8.084629 40 H 7.129660 6.475945 7.586010 2.757358 5.630162 41 H 3.369530 5.288582 4.240783 3.171409 4.523046 42 H 3.390734 8.002104 4.862026 6.933427 6.065331 43 H 2.136356 8.015611 4.126210 6.557514 4.577484 44 H 2.809091 5.155181 2.682098 3.643060 2.561365 45 H 4.107626 4.597734 3.789300 2.556661 3.021117 46 H 4.247833 7.419812 6.259214 2.651604 3.062893 47 H 4.427759 8.597278 6.840042 3.881778 2.513496 48 H 3.064318 7.889438 5.745008 3.746689 2.475770 36 37 38 39 40 36 H 0.000000 37 H 2.312883 0.000000 38 H 4.712850 2.457190 0.000000 39 H 6.302129 4.959649 4.305822 0.000000 40 H 4.763118 4.300682 4.958828 2.472911 0.000000 41 H 8.210930 8.808422 10.092374 7.334103 5.433730 42 H 11.095614 12.250373 13.925596 11.576197 9.491765 43 H 9.731310 11.175090 13.144384 11.548674 9.238920 44 H 6.034500 7.109511 9.064458 8.308963 6.115170 45 H 4.830487 5.527186 7.346013 6.681136 4.607154 46 H 5.808968 6.878081 8.454571 6.377208 4.041222 47 H 5.372695 6.965364 8.864420 7.543096 5.155825 48 H 6.703284 8.112593 9.924792 8.087687 5.702716 41 42 43 44 45 41 H 0.000000 42 H 4.291289 0.000000 43 H 4.953930 2.522943 0.000000 44 H 4.477060 5.989577 4.533641 0.000000 45 H 4.567113 7.200578 6.087144 1.772236 0.000000 46 H 3.494836 6.393032 6.056473 4.767276 4.408127 47 H 4.896585 6.872469 5.984034 4.909721 4.823195 48 H 3.556775 5.130746 4.542090 4.415794 4.737550 46 47 48 46 H 0.000000 47 H 1.775401 0.000000 48 H 1.774650 1.771091 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2295883 0.0722156 0.0655257 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2349318989 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-53453.chk" B after Tr= 0.000018 0.000010 -0.000015 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40649283. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1657. Iteration 1 A*A^-1 deviation from orthogonality is 1.96D-15 for 1614 1397. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1657. Iteration 1 A^-1*A deviation from orthogonality is 2.05D-15 for 2863 2403. Error on total polarization charges = 0.00935 SCF Done: E(RAPF) = -1794.20712089 A.U. after 4 cycles NFock= 4 Conv=0.36D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000005 0.000000209 0.000000077 2 9 0.000000160 0.000000873 0.000000397 3 9 -0.000000090 0.000000701 0.000000160 4 8 -0.000000094 0.000000196 -0.000000129 5 7 0.000000511 -0.000000182 0.000000532 6 7 0.000000220 -0.000000302 0.000000501 7 7 0.000000542 -0.000000186 0.000000606 8 7 0.000000087 -0.000000210 -0.000000055 9 7 -0.000000367 -0.000001688 -0.000000798 10 6 0.000000438 -0.000000464 0.000000444 11 6 0.000000407 0.000000160 0.000000590 12 6 0.000000408 0.000000313 0.000000322 13 6 0.000000126 0.000000102 0.000000308 14 6 -0.000000059 0.000000311 -0.000000018 15 6 -0.000000339 0.000000638 -0.000000196 16 6 -0.000000396 0.000000293 -0.000000033 17 6 -0.000000019 -0.000000086 -0.000000265 18 6 -0.000000133 -0.000000226 -0.000000185 19 6 -0.000000459 -0.000001386 -0.000000817 20 6 -0.000000238 -0.000000500 -0.000000527 21 6 -0.000000196 -0.000000780 -0.000000405 22 6 -0.000000384 -0.000000990 -0.000000451 23 6 -0.000000213 -0.000001177 -0.000000591 24 6 -0.000000344 -0.000000893 -0.000000686 25 6 -0.000000377 -0.000000555 -0.000000493 26 6 0.000000195 0.000000484 0.000000249 27 6 0.000000098 0.000000441 0.000000084 28 6 0.000000036 0.000000808 -0.000000013 29 6 0.000000153 0.000000926 0.000000464 30 6 0.000000214 0.000000986 0.000000488 31 6 0.000000088 0.000000904 0.000000117 32 1 0.000000511 -0.000000666 0.000000511 33 1 0.000000552 0.000000280 0.000000755 34 1 -0.000000093 -0.000000069 -0.000000135 35 1 0.000000068 0.000000602 0.000000188 36 1 -0.000000167 -0.000000175 -0.000000216 37 1 -0.000000104 -0.000000748 -0.000000267 38 1 -0.000000239 -0.000001217 -0.000000498 39 1 -0.000000409 -0.000000955 -0.000000722 40 1 -0.000000284 -0.000000472 -0.000000453 41 1 -0.000000050 0.000000278 0.000000053 42 1 0.000000157 0.000001131 0.000000440 43 1 0.000000313 0.000001171 0.000000580 44 1 0.000000355 0.000000243 0.000000602 45 1 0.000000249 -0.000000018 0.000000295 46 1 -0.000000281 0.000000433 -0.000000322 47 1 -0.000000307 0.000000685 -0.000000308 48 1 -0.000000239 0.000000777 -0.000000180 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001688 RMS 0.000000502 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000414 RMS 0.000000067 Search for a local minimum. Step number 243 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 243 DE= 1.50D-11 DEPred=-1.85D-11 R=-8.13D-01 Trust test=-8.13D-01 RLast= 8.79D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 0 0 -1 0 -1 ITU= -1 0 -1 -1 -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 -1 0 0 -1 ITU= 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 -1 -1 0 ITU= 0 -1 0 -1 -1 -1 0 -1 0 0 0 -1 -1 0 -1 -1 0 0 -1 0 ITU= 0 -1 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 0 0 -1 0 Eigenvalues --- 0.00222 0.00286 0.00302 0.00402 0.00504 Eigenvalues --- 0.00813 0.00948 0.01268 0.01473 0.01637 Eigenvalues --- 0.01795 0.01929 0.02049 0.02068 0.02079 Eigenvalues --- 0.02129 0.02143 0.02154 0.02175 0.02186 Eigenvalues --- 0.02195 0.02202 0.02213 0.02229 0.02234 Eigenvalues --- 0.02255 0.02268 0.02290 0.02305 0.02413 Eigenvalues --- 0.02476 0.02502 0.03123 0.04586 0.04694 Eigenvalues --- 0.04884 0.05088 0.05497 0.05563 0.05582 Eigenvalues --- 0.05801 0.06104 0.06284 0.06627 0.07318 Eigenvalues --- 0.07400 0.08459 0.08638 0.09900 0.12600 Eigenvalues --- 0.15078 0.15507 0.15784 0.15944 0.15959 Eigenvalues --- 0.15994 0.16001 0.16002 0.16011 0.16021 Eigenvalues --- 0.16026 0.16121 0.16191 0.16967 0.18637 Eigenvalues --- 0.19119 0.19349 0.20690 0.21998 0.22062 Eigenvalues --- 0.22355 0.22818 0.23015 0.23409 0.23760 Eigenvalues --- 0.23982 0.24477 0.24678 0.24852 0.24981 Eigenvalues --- 0.25087 0.25173 0.25808 0.26404 0.26583 Eigenvalues --- 0.27226 0.28521 0.29405 0.30088 0.31096 Eigenvalues --- 0.32188 0.33623 0.34445 0.34502 0.34532 Eigenvalues --- 0.34671 0.34741 0.34816 0.34997 0.35354 Eigenvalues --- 0.35415 0.35439 0.35466 0.35496 0.35577 Eigenvalues --- 0.35686 0.35982 0.36126 0.36543 0.37110 Eigenvalues --- 0.39627 0.40892 0.41299 0.42137 0.42340 Eigenvalues --- 0.42872 0.44216 0.45320 0.45568 0.46570 Eigenvalues --- 0.46785 0.46879 0.47225 0.47366 0.47549 Eigenvalues --- 0.47935 0.48504 0.49181 0.51298 0.51475 Eigenvalues --- 0.52637 0.53756 0.54057 0.56218 0.59269 Eigenvalues --- 0.65091 0.67583 1.26679 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 243 242 241 240 239 238 237 236 235 234 RFO step: Lambda=-5.64840923D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.21648126D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002368 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28399 -0.00000 0.00000 -0.00000 -0.00000 3.28399 R2 3.24078 -0.00000 0.00000 -0.00000 -0.00000 3.24078 R3 2.56039 0.00000 0.00000 0.00000 0.00000 2.56040 R4 2.54003 -0.00000 0.00000 -0.00000 -0.00000 2.54003 R5 2.65203 -0.00000 0.00000 -0.00000 -0.00000 2.65202 R6 1.84701 -0.00000 0.00000 -0.00000 -0.00000 1.84701 R7 2.55187 -0.00000 0.00000 -0.00000 -0.00000 2.55187 R8 2.54375 0.00000 0.00000 0.00000 0.00000 2.54375 R9 2.73198 -0.00000 0.00000 -0.00000 -0.00000 2.73198 R10 2.49770 -0.00000 0.00000 0.00000 0.00000 2.49770 R11 2.56659 0.00000 0.00000 0.00000 0.00000 2.56659 R12 2.49785 -0.00000 0.00000 -0.00000 -0.00000 2.49785 R13 2.46561 0.00000 0.00000 0.00000 0.00000 2.46561 R14 2.60519 -0.00000 0.00000 0.00000 0.00000 2.60519 R15 2.19787 0.00000 0.00000 0.00000 0.00000 2.19787 R16 2.04441 0.00000 0.00000 0.00000 0.00000 2.04441 R17 2.04293 -0.00000 0.00000 -0.00000 -0.00000 2.04293 R18 2.93706 0.00000 0.00000 0.00000 0.00000 2.93706 R19 2.06209 -0.00000 0.00000 -0.00000 -0.00000 2.06209 R20 2.06233 -0.00000 0.00000 -0.00000 -0.00000 2.06233 R21 2.95973 0.00000 0.00000 0.00000 0.00000 2.95973 R22 2.88182 0.00000 0.00000 0.00000 0.00000 2.88182 R23 2.89967 0.00000 0.00000 0.00000 0.00000 2.89967 R24 2.84265 0.00000 0.00000 0.00000 0.00000 2.84265 R25 2.06638 -0.00000 0.00000 -0.00000 -0.00000 2.06638 R26 2.06435 0.00000 0.00000 0.00000 0.00000 2.06435 R27 2.06555 -0.00000 0.00000 -0.00000 -0.00000 2.06555 R28 2.06492 0.00000 0.00000 0.00000 0.00000 2.06492 R29 2.59246 -0.00000 0.00000 0.00000 0.00000 2.59246 R30 2.04197 -0.00000 0.00000 -0.00000 -0.00000 2.04197 R31 2.77702 -0.00000 0.00000 -0.00000 -0.00000 2.77702 R32 2.70086 0.00000 0.00000 -0.00000 -0.00000 2.70086 R33 2.65142 0.00000 0.00000 0.00000 0.00000 2.65142 R34 2.65026 -0.00000 0.00000 -0.00000 -0.00000 2.65026 R35 2.61765 -0.00000 0.00000 -0.00000 -0.00000 2.61765 R36 2.05050 -0.00000 0.00000 -0.00000 -0.00000 2.05050 R37 2.65080 0.00000 0.00000 0.00000 0.00000 2.65080 R38 2.04971 0.00000 0.00000 0.00000 0.00000 2.04971 R39 2.64891 0.00000 0.00000 0.00000 0.00000 2.64891 R40 2.61958 0.00000 0.00000 0.00000 0.00000 2.61958 R41 2.04993 0.00000 0.00000 0.00000 0.00000 2.04993 R42 2.04882 -0.00000 0.00000 -0.00000 -0.00000 2.04882 R43 2.63789 0.00000 0.00000 0.00000 0.00000 2.63789 R44 2.63943 0.00000 0.00000 0.00000 0.00000 2.63943 R45 2.62049 0.00000 0.00000 0.00000 0.00000 2.62049 R46 2.04610 0.00000 0.00000 0.00000 0.00000 2.04610 R47 2.61997 -0.00000 0.00000 -0.00000 -0.00000 2.61997 R48 2.62934 -0.00000 0.00000 -0.00000 -0.00000 2.62934 R49 2.04877 -0.00000 0.00000 -0.00000 -0.00000 2.04877 R50 2.61846 -0.00000 0.00000 -0.00000 -0.00000 2.61846 R51 2.04931 -0.00000 0.00000 -0.00000 -0.00000 2.04931 A1 1.56409 -0.00000 0.00000 -0.00000 -0.00000 1.56409 A2 1.85758 -0.00000 0.00000 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0.00000 0.01275 D103 0.00008 0.00000 0.00000 0.00000 0.00000 0.00008 D104 3.14111 0.00000 0.00000 0.00000 0.00000 3.14111 D105 -0.01083 -0.00000 0.00000 -0.00000 -0.00000 -0.01083 D106 3.12856 -0.00000 0.00000 -0.00000 -0.00000 3.12856 D107 -3.13885 -0.00000 0.00000 -0.00000 -0.00000 -3.13886 D108 0.00054 -0.00000 0.00000 -0.00000 -0.00000 0.00054 D109 3.14109 0.00000 0.00000 -0.00000 -0.00000 3.14109 D110 -0.00063 -0.00000 0.00000 -0.00000 -0.00000 -0.00063 D111 0.00006 0.00000 0.00000 0.00000 0.00000 0.00006 D112 3.14153 -0.00000 0.00000 0.00000 0.00000 3.14153 D113 -3.14116 -0.00000 0.00000 -0.00000 -0.00000 -3.14116 D114 0.00016 -0.00000 0.00000 -0.00000 -0.00000 0.00016 D115 0.00055 -0.00000 0.00000 -0.00000 -0.00000 0.00055 D116 -3.14131 -0.00000 0.00000 -0.00000 -0.00000 -3.14131 D117 0.00006 0.00000 0.00000 0.00000 0.00000 0.00006 D118 -3.14080 0.00000 0.00000 0.00000 0.00000 -3.14080 D119 -3.14126 -0.00000 0.00000 0.00000 0.00000 -3.14126 D120 0.00106 0.00000 0.00000 0.00000 0.00000 0.00106 D121 3.13882 0.00000 0.00000 0.00000 0.00000 3.13882 D122 -0.00061 0.00000 0.00000 0.00000 0.00000 -0.00061 D123 -0.00349 0.00000 0.00000 0.00000 0.00000 -0.00349 D124 3.14026 0.00000 0.00000 0.00000 0.00000 3.14026 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000152 0.000006 NO RMS Displacement 0.000024 0.000004 NO Predicted change in Energy=-1.265381D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965007 7.977804 6.696179 2 9 0 -2.000555 10.814037 2.790445 3 9 0 2.384592 9.355873 -0.047431 4 8 0 1.084285 8.430107 4.473323 5 7 0 1.112235 11.209730 5.093614 6 7 0 2.117113 10.937275 5.953585 7 7 0 2.694601 12.634668 4.573017 8 7 0 -0.488045 7.380430 6.491699 9 7 0 3.764726 4.202472 11.976112 10 6 0 3.038858 11.816495 5.600996 11 6 0 1.474420 12.219244 4.280176 12 6 0 -0.110567 10.438700 5.111384 13 6 0 -0.053999 9.196426 4.179094 14 6 0 -1.351654 8.342118 4.377333 15 6 0 -1.365909 7.116379 3.454369 16 6 0 -1.473553 7.894172 5.808172 17 6 0 -2.183212 7.277919 8.052647 18 6 0 -0.863216 7.031636 7.771603 19 6 0 2.980869 4.684908 11.265097 20 6 0 0.124510 6.436284 8.682369 21 6 0 -0.109846 6.366556 10.063973 22 6 0 0.820457 5.791096 10.913778 23 6 0 2.016713 5.277023 10.391876 24 6 0 2.266432 5.348600 9.014412 25 6 0 1.326448 5.923444 8.173223 26 6 0 0.067773 9.647529 2.727445 27 6 0 1.184455 9.289981 1.969985 28 6 0 1.297012 9.716447 0.655300 29 6 0 0.330567 10.498859 0.042114 30 6 0 -0.788109 10.862856 0.785097 31 6 0 -0.898399 10.436320 2.098821 32 1 0 3.991819 11.872384 6.110066 33 1 0 0.826380 12.616672 3.511537 34 1 0 0.907644 7.989445 5.327673 35 1 0 -2.211413 8.975231 4.141369 36 1 0 -2.733405 7.070021 8.959112 37 1 0 -1.019842 6.780942 10.485377 38 1 0 0.631562 5.744504 11.980849 39 1 0 3.191773 4.951540 8.610889 40 1 0 1.515268 5.972371 7.106722 41 1 0 1.959305 8.679498 2.416378 42 1 0 0.452555 10.813418 -0.988216 43 1 0 -1.576566 11.472912 0.358251 44 1 0 -0.940310 11.089425 4.830623 45 1 0 -0.256494 10.114574 6.143209 46 1 0 -0.483927 6.497377 3.634077 47 1 0 -2.259254 6.513443 3.636411 48 1 0 -1.368449 7.423870 2.405821 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.922310 0.000000 3 F 8.717428 5.423034 0.000000 4 O 4.641382 4.246344 4.794273 0.000000 5 N 5.444030 3.892380 5.611240 2.848130 0.000000 6 N 5.927718 5.193826 6.211648 3.089304 1.350393 7 N 7.630554 5.341980 5.674076 4.503487 2.192111 8 N 2.556170 5.270353 7.410441 2.765481 4.379392 9 N 9.349873 12.701485 13.154006 9.019396 10.173797 10 C 7.209810 5.856603 6.195761 4.069352 2.082660 11 C 6.598135 4.033529 5.268348 3.814063 1.346097 12 C 4.088448 3.016569 5.831955 2.422651 1.445700 13 C 4.036672 2.886882 4.882177 1.403391 2.499969 14 C 2.848277 3.008266 5.879265 2.439416 3.847988 15 C 3.715979 3.810018 5.598588 2.961013 5.058047 16 C 1.737810 4.232023 7.163095 2.934550 4.264953 17 C 1.714949 6.342575 9.528587 4.981529 5.922414 18 C 2.543481 6.357046 8.779955 4.077638 5.341395 19 C 8.189727 11.584496 12.253438 7.984469 9.173457 20 C 3.983259 7.641687 9.478469 4.755267 6.053144 21 C 4.700010 8.732644 10.835068 6.077792 7.046579 22 C 6.074502 9.958744 11.631949 6.965159 7.957452 23 C 6.765347 10.226373 11.213896 6.770570 8.005415 24 C 6.297211 9.317507 9.909045 5.613790 7.145465 25 C 4.981831 7.997571 8.971086 4.475630 6.121658 26 C 5.266553 2.375434 3.626658 2.358708 3.021610 27 C 6.424699 3.624940 2.348326 2.648796 3.667112 28 C 7.594729 4.078909 1.344125 4.034505 4.686435 29 C 7.841754 3.617567 2.352329 4.948074 5.160813 30 C 6.928441 2.343892 3.609727 4.798660 4.721753 31 C 5.608107 1.354903 4.068389 3.687030 3.689119 32 H 7.994292 6.931705 6.843302 4.793950 3.124786 33 H 6.784957 3.429435 5.072188 4.303356 2.136391 34 H 4.107356 4.782621 5.739358 0.977393 3.235255 35 H 2.844261 2.291432 6.230103 3.356929 4.116600 36 H 2.449199 7.253080 10.608338 6.045403 6.846037 37 H 4.424270 8.742976 11.364879 6.579656 7.295959 38 H 6.771312 10.820893 12.680481 7.986261 8.805325 39 H 7.122522 9.757392 9.747624 5.801843 7.473998 40 H 4.925766 7.377871 7.961514 3.627810 5.625387 41 H 6.561853 4.514052 2.590116 2.249196 3.779840 42 H 8.875267 4.505112 2.596590 5.992300 6.130326 43 H 7.369727 2.555279 4.509679 5.768241 5.451842 44 H 4.154742 2.315660 6.152688 3.361341 2.072819 45 H 3.493938 3.843438 6.773107 2.724635 2.043143 46 H 4.209975 4.652464 5.472924 2.626608 5.185003 47 H 3.464769 4.390637 6.573842 3.943764 5.962005 48 H 4.611184 3.469974 4.882252 3.361991 5.264101 6 7 8 9 10 6 N 0.000000 7 N 2.262876 0.000000 8 N 4.441571 6.435650 0.000000 9 N 9.183846 11.271775 7.633103 0.000000 10 C 1.321727 1.358182 5.736817 9.957025 0.000000 11 C 2.203814 1.321808 5.670646 11.346434 2.086681 12 C 2.433194 3.602927 3.376503 10.051513 3.472307 13 C 3.300470 4.419445 2.972269 10.015774 4.295618 14 C 4.609962 5.902242 2.478146 10.052634 5.731077 15 C 5.742540 6.941947 3.172656 10.365056 6.789776 16 C 4.708981 6.432062 1.304747 8.894475 5.982424 17 C 6.024096 8.037142 2.306654 7.760793 7.340250 18 C 5.238469 7.367699 1.378609 6.862937 6.544661 19 C 8.249262 10.395411 6.487260 1.163064 9.107412 20 C 5.628112 7.868424 2.462858 5.393499 6.850909 21 C 6.538050 8.792312 3.732574 4.832375 7.715849 22 C 7.264157 9.515889 4.877801 3.510128 8.333810 23 C 7.193535 9.404976 5.090139 2.592299 8.170802 24 C 6.373715 8.543776 4.252006 3.511433 7.354027 25 C 5.539895 7.737819 2.871013 4.834140 6.654078 26 C 4.033759 4.385129 4.429253 11.351385 4.667874 27 C 4.410498 4.499249 5.185513 11.517948 4.796490 28 C 5.498620 5.081120 6.535057 12.831770 5.648375 29 C 6.191078 5.538901 7.210539 13.923298 6.322355 30 C 5.929513 5.442144 6.691983 13.795936 6.224788 31 C 4.919703 4.885083 5.366958 12.576425 5.447211 32 H 2.100819 2.150900 6.355508 9.658655 1.081856 33 H 3.232641 2.148794 6.166628 12.291528 3.146614 34 H 3.247196 5.033967 1.916718 8.167363 4.388974 35 H 5.086244 6.135697 3.322264 10.948820 6.145619 36 H 6.893212 8.925603 3.350540 7.716919 8.192984 37 H 6.903095 9.111487 4.073285 5.635857 8.104753 38 H 8.093184 10.325041 5.836141 3.492077 9.130535 39 H 6.636654 8.693793 4.891987 3.494869 7.497363 40 H 5.132467 7.224728 2.524708 5.648324 6.224334 41 H 4.199321 4.564550 4.928017 10.709427 4.598693 42 H 7.139656 6.266660 8.283675 14.924774 7.149324 43 H 6.725915 6.112021 7.453353 14.709296 6.993322 44 H 3.260679 3.958120 4.089053 10.982964 4.117751 45 H 2.519286 4.186327 2.765973 9.227455 3.748316 46 H 5.644309 6.975026 2.990954 9.638838 6.676212 47 H 6.640194 7.930152 3.470090 10.544171 7.749319 48 H 6.089317 6.953958 4.179881 11.327726 6.994902 11 12 13 14 15 11 C 0.000000 12 C 2.524565 0.000000 13 C 3.388763 1.554224 0.000000 14 C 4.798775 2.544560 1.566221 0.000000 15 C 5.898191 3.919107 2.563772 1.534438 0.000000 16 C 5.452666 2.969490 2.522874 1.504267 2.481318 17 C 7.212940 4.789303 4.818571 3.915603 4.673140 18 C 6.675768 4.387634 4.271682 3.671104 4.347228 19 C 10.383869 8.973923 8.931723 8.921168 9.263585 20 C 7.392170 5.369034 5.284859 4.934025 5.478673 21 C 8.379508 6.411746 6.530167 6.146772 6.769549 22 C 9.260315 7.492316 7.597165 7.345128 7.885389 23 C 9.265063 7.684518 7.632053 7.544231 7.934378 24 C 8.381290 6.840531 6.600793 6.599560 6.872628 25 C 7.403702 5.641578 5.345195 5.237461 5.562326 26 C 3.317129 2.518118 1.524994 2.537912 2.998430 27 C 3.741877 3.586785 2.534301 3.622929 3.665010 28 C 4.408537 4.728596 3.809564 4.770507 4.656854 29 C 4.714796 5.088784 4.354173 5.125965 5.095359 30 C 4.378859 4.399515 3.851639 4.424461 4.636265 31 C 3.683395 3.113876 2.564738 3.127737 3.616363 32 H 3.131471 4.458967 5.220925 6.634595 7.640521 33 H 1.081069 2.860234 3.594271 4.874961 5.921369 34 H 4.394279 2.661275 1.923745 2.476278 3.072549 35 H 4.912052 2.737923 2.169051 1.093480 2.154571 36 H 8.130974 5.747373 5.877873 4.951785 5.672248 37 H 8.619802 6.563975 6.821775 6.313127 7.047506 38 H 10.096189 8.353190 8.558805 8.276122 8.864130 39 H 8.632723 7.298007 6.942255 7.075432 7.214478 40 H 6.856709 5.154882 4.629054 4.613514 4.790576 41 H 4.029722 3.826515 2.725394 3.862851 3.818091 42 H 5.547658 6.136990 5.438046 6.176699 6.058999 43 H 5.024641 5.080455 4.701004 5.099556 5.348803 44 H 2.722205 1.091211 2.189402 2.814671 4.226144 45 H 3.300998 1.091336 2.177555 2.731171 4.177300 46 H 6.082132 4.225620 2.786888 2.169895 1.092406 47 H 6.849155 4.711693 3.515118 2.171810 1.093040 48 H 5.881388 4.241644 2.830941 2.174930 1.092708 16 17 18 19 20 16 C 0.000000 17 C 2.433321 0.000000 18 C 2.229695 1.371871 0.000000 19 C 7.740755 6.611450 5.699879 0.000000 20 C 3.597256 2.535839 1.469537 4.230437 0.000000 21 C 4.722832 3.029003 2.502969 3.717952 1.403073 22 C 5.979349 4.406670 3.774514 2.452439 2.424829 23 C 6.327856 5.207201 4.270654 1.429236 2.801202 24 C 5.545033 4.944349 3.764555 2.452854 2.425106 25 C 4.161399 3.763888 2.486768 3.718974 1.402459 26 C 3.865337 6.248180 5.757879 10.295885 6.765828 27 C 4.872881 7.237980 6.553766 10.527721 7.370425 28 C 6.127709 8.531068 7.906742 11.862528 8.750318 29 C 6.579261 8.992340 8.555218 12.914391 9.549920 30 C 5.874879 8.222857 7.968385 12.735881 9.099138 31 C 4.533499 6.861070 6.616160 11.495568 7.771083 32 H 6.766654 7.938119 7.054425 8.902594 7.150105 33 H 5.732908 7.627687 7.224647 11.299222 8.088715 34 H 2.431061 4.181524 3.166408 7.104311 3.778835 35 H 2.119283 4.263773 4.332874 9.803784 5.702935 36 H 3.492116 1.080562 2.215685 6.607516 2.940389 37 H 4.829221 2.742005 2.729825 4.583341 2.163138 38 H 6.866915 5.070018 4.648529 2.674751 3.408171 39 H 6.187048 5.883377 4.634019 2.675892 3.408471 40 H 3.783200 4.034598 2.687246 4.593216 2.152228 41 H 4.889327 7.133891 6.273796 9.762181 6.903704 42 H 7.643480 10.059037 9.631592 13.931787 10.620128 43 H 6.520708 8.784629 8.671308 13.631086 9.876852 44 H 3.383725 5.143328 5.012081 9.889183 6.133637 45 H 2.554148 3.924896 3.538967 8.136065 4.485791 46 H 2.767144 4.797976 4.189083 8.574517 5.085192 47 H 2.690778 4.482561 4.395141 9.433944 5.581217 48 H 3.436310 5.707170 5.403770 10.242327 6.526815 21 22 23 24 25 21 C 0.000000 22 C 1.385203 0.000000 23 C 2.411816 1.402741 0.000000 24 C 2.790073 2.427806 1.401745 0.000000 25 C 2.415414 2.790016 2.411793 1.386223 0.000000 26 C 8.038717 9.080455 9.035662 7.927221 6.716366 27 C 8.702543 9.610730 9.366148 8.144268 7.059312 28 C 10.085839 10.994174 10.725081 9.481171 8.420624 29 C 10.849310 11.857323 11.714445 10.524964 9.383023 30 C 10.333164 11.441172 11.461185 10.366237 9.135291 31 C 8.979334 10.111184 10.192692 9.150216 7.887608 32 H 7.922826 8.373485 8.107634 7.346560 6.837449 33 H 9.103564 10.068848 10.130469 9.229315 8.171945 34 H 5.108972 6.003742 5.850933 4.734175 3.541315 35 H 6.804337 8.074434 8.403727 7.546529 6.171362 36 H 2.932344 4.252800 5.275536 5.288168 4.291232 37 H 1.085076 2.133078 3.389864 3.874911 3.403885 38 H 2.147335 1.084662 2.159171 3.410175 3.874649 39 H 3.874843 3.410468 2.158384 1.084778 2.148391 40 H 3.397309 3.874184 3.395171 2.143039 1.084191 41 H 8.253290 9.046859 8.671142 7.397517 6.413861 42 H 11.926514 12.923488 12.751656 11.541531 10.421492 43 H 11.064681 12.224889 12.327786 11.278517 10.014882 44 H 7.098106 8.256958 8.570620 7.793866 6.557326 45 H 5.426006 6.527681 6.827924 6.109294 4.918560 46 H 6.442097 7.429287 7.308236 6.150786 4.920438 47 H 6.779018 7.935143 8.090052 7.124717 5.812747 48 H 7.832579 8.935469 8.935622 7.822569 6.540388 26 27 28 29 30 26 C 0.000000 27 C 1.395911 0.000000 28 C 2.410305 1.386701 0.000000 29 C 2.829280 2.430473 1.386428 0.000000 30 C 2.445868 2.787276 2.383030 1.391386 0.000000 31 C 1.396728 2.380961 2.724299 2.396730 1.385629 32 H 5.638283 5.629420 6.454807 7.218821 7.226490 33 H 3.163241 3.683948 4.097670 4.094858 3.621591 34 H 3.196218 3.611383 4.996520 5.879397 5.636228 35 H 2.765113 4.043006 5.001113 5.058359 4.105299 36 H 7.302316 8.314190 9.602143 10.032832 9.218693 37 H 8.341806 9.146917 10.517386 11.167285 10.526688 38 H 10.058675 10.634542 12.020284 12.854100 12.391846 39 H 8.150251 8.182481 9.464980 10.601091 10.584240 40 H 5.897466 6.123891 7.462345 8.473565 8.317772 41 H 2.147496 1.082750 2.148322 3.405875 3.869937 42 H 3.913246 3.406977 2.148860 1.084163 2.164793 43 H 3.413056 3.871190 3.380956 2.164689 1.084449 44 H 2.742015 3.991976 4.931937 4.989360 4.054723 45 H 3.462761 4.491334 5.717432 6.141308 5.436166 46 H 3.324126 3.653949 4.733632 5.438516 5.221745 47 H 4.007964 4.727079 5.638554 5.959000 5.404780 48 H 2.666615 3.192122 3.927457 4.234303 3.845798 31 32 33 34 35 31 C 0.000000 32 H 6.485877 0.000000 33 H 3.118423 4.162490 0.000000 34 H 4.435592 5.020109 4.971537 0.000000 35 H 2.833864 7.123858 4.783823 3.479599 0.000000 36 H 7.858932 8.741190 8.550642 5.223977 5.207010 37 H 9.149364 8.377522 9.278940 5.637162 6.817711 38 H 11.045741 9.127340 10.908432 7.027143 8.943017 39 H 9.445599 7.402180 9.505405 5.022511 8.084622 40 H 7.129636 6.475862 7.585952 2.757320 5.630155 41 H 3.369531 5.288570 4.240782 3.171404 4.523045 42 H 3.390734 8.002087 4.862020 6.933425 6.065336 43 H 2.136356 8.015601 4.126202 6.557514 4.577490 44 H 2.809100 5.155181 2.682100 3.643057 2.561365 45 H 4.107631 4.597734 3.789301 2.556656 3.021121 46 H 4.247831 7.419807 6.259209 2.651604 3.062893 47 H 4.427762 8.597276 6.840039 3.881777 2.513499 48 H 3.064319 7.889435 5.745004 3.746691 2.475770 36 37 38 39 40 36 H 0.000000 37 H 2.312866 0.000000 38 H 4.712843 2.457188 0.000000 39 H 6.302139 4.959648 4.305822 0.000000 40 H 4.763130 4.300683 4.958828 2.472909 0.000000 41 H 8.210927 8.808438 10.092383 7.334072 5.433695 42 H 11.095617 12.250394 13.925609 11.576171 9.491740 43 H 9.731317 11.175115 13.144400 11.548652 9.238899 44 H 6.034503 7.109542 9.064474 8.308920 6.115123 45 H 4.830498 5.527226 7.346033 6.681086 4.607098 46 H 5.808965 6.878075 8.454569 6.377228 4.041247 47 H 5.372686 6.965345 8.864408 7.543120 5.155855 48 H 6.703279 8.112590 9.924791 8.087701 5.702732 41 42 43 44 45 41 H 0.000000 42 H 4.291290 0.000000 43 H 4.953930 2.522942 0.000000 44 H 4.477062 5.989585 4.533651 0.000000 45 H 4.567108 7.200579 6.087150 1.772235 0.000000 46 H 3.494829 6.393028 6.056471 4.767275 4.408127 47 H 4.896582 6.872472 5.984040 4.909722 4.823198 48 H 3.556777 5.130748 4.542091 4.415796 4.737552 46 47 48 46 H 0.000000 47 H 1.775401 0.000000 48 H 1.774650 1.771091 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2295882 0.0722157 0.0655256 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2351616761 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-53453.chk" B after Tr= -0.000014 -0.000008 0.000012 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40649283. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2037. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 2421 615. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2037. Iteration 1 A^-1*A deviation from orthogonality is 1.55D-15 for 2359 1316. Error on total polarization charges = 0.00935 SCF Done: E(RAPF) = -1794.20712089 A.U. after 3 cycles NFock= 3 Conv=0.89D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000004 0.000000267 -0.000000065 2 9 0.000000375 0.000000741 0.000000520 3 9 0.000000047 0.000000687 0.000000028 4 8 -0.000000009 -0.000000030 0.000000062 5 7 0.000000180 0.000000098 0.000000376 6 7 0.000000496 -0.000000401 0.000000354 7 7 0.000000536 -0.000000211 0.000000748 8 7 -0.000000257 0.000000044 -0.000000293 9 7 -0.000000525 -0.000001616 -0.000000934 10 6 0.000000513 -0.000000310 0.000000522 11 6 0.000000629 -0.000000013 0.000000646 12 6 0.000000152 -0.000000045 0.000000352 13 6 0.000000024 0.000000405 -0.000000044 14 6 -0.000000033 0.000000523 0.000000041 15 6 -0.000000197 0.000000591 -0.000000223 16 6 0.000000032 0.000000150 -0.000000153 17 6 -0.000000178 -0.000000107 -0.000000108 18 6 -0.000000181 -0.000000307 -0.000000155 19 6 -0.000000146 -0.000001549 -0.000000536 20 6 -0.000000192 -0.000000568 -0.000000276 21 6 -0.000000183 -0.000000737 -0.000000389 22 6 -0.000000259 -0.000001022 -0.000000495 23 6 -0.000000491 -0.000001043 -0.000000709 24 6 -0.000000355 -0.000000921 -0.000000704 25 6 -0.000000278 -0.000000657 -0.000000490 26 6 0.000000017 0.000000564 0.000000112 27 6 -0.000000088 0.000000568 0.000000171 28 6 0.000000050 0.000000641 0.000000380 29 6 0.000000150 0.000001003 0.000000228 30 6 0.000000164 0.000001015 0.000000457 31 6 0.000000243 0.000000657 0.000000639 32 1 0.000000463 -0.000000617 0.000000505 33 1 0.000000518 0.000000274 0.000000717 34 1 -0.000000068 -0.000000047 -0.000000094 35 1 0.000000020 0.000000599 0.000000115 36 1 -0.000000079 -0.000000200 -0.000000150 37 1 -0.000000111 -0.000000674 -0.000000280 38 1 -0.000000195 -0.000001202 -0.000000488 39 1 -0.000000420 -0.000001004 -0.000000702 40 1 -0.000000341 -0.000000473 -0.000000510 41 1 -0.000000075 0.000000354 -0.000000076 42 1 0.000000157 0.000001150 0.000000364 43 1 0.000000258 0.000001201 0.000000564 44 1 0.000000347 0.000000340 0.000000421 45 1 0.000000238 -0.000000054 0.000000314 46 1 -0.000000373 0.000000450 -0.000000356 47 1 -0.000000349 0.000000696 -0.000000284 48 1 -0.000000233 0.000000791 -0.000000124 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001616 RMS 0.000000501 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000403 RMS 0.000000068 Search for a local minimum. Step number 244 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 244 DE= -6.37D-12 DEPred=-1.27D-11 R= 5.03D-01 Trust test= 5.03D-01 RLast= 7.09D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 0 0 -1 0 ITU= -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 -1 0 0 ITU= -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 -1 -1 ITU= 0 0 -1 0 -1 -1 -1 0 -1 0 0 0 -1 -1 0 -1 -1 0 0 -1 ITU= 0 0 -1 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 0 0 -1 Eigenvalues --- 0.00222 0.00286 0.00302 0.00402 0.00504 Eigenvalues --- 0.00813 0.00948 0.01268 0.01473 0.01637 Eigenvalues --- 0.01795 0.01929 0.02049 0.02068 0.02079 Eigenvalues --- 0.02129 0.02143 0.02154 0.02175 0.02186 Eigenvalues --- 0.02195 0.02202 0.02213 0.02229 0.02234 Eigenvalues --- 0.02255 0.02268 0.02290 0.02305 0.02413 Eigenvalues --- 0.02476 0.02502 0.03123 0.04586 0.04694 Eigenvalues --- 0.04884 0.05088 0.05497 0.05563 0.05582 Eigenvalues --- 0.05801 0.06104 0.06284 0.06627 0.07318 Eigenvalues --- 0.07400 0.08459 0.08638 0.09900 0.12600 Eigenvalues --- 0.15078 0.15507 0.15784 0.15944 0.15959 Eigenvalues --- 0.15994 0.16001 0.16002 0.16011 0.16021 Eigenvalues --- 0.16026 0.16121 0.16191 0.16967 0.18637 Eigenvalues --- 0.19119 0.19349 0.20690 0.21998 0.22062 Eigenvalues --- 0.22355 0.22818 0.23015 0.23409 0.23760 Eigenvalues --- 0.23982 0.24477 0.24678 0.24852 0.24981 Eigenvalues --- 0.25087 0.25173 0.25808 0.26404 0.26583 Eigenvalues --- 0.27226 0.28521 0.29405 0.30088 0.31096 Eigenvalues --- 0.32188 0.33623 0.34445 0.34502 0.34532 Eigenvalues --- 0.34671 0.34741 0.34816 0.34997 0.35354 Eigenvalues --- 0.35415 0.35439 0.35466 0.35496 0.35577 Eigenvalues --- 0.35686 0.35982 0.36126 0.36543 0.37110 Eigenvalues --- 0.39627 0.40892 0.41299 0.42137 0.42340 Eigenvalues --- 0.42872 0.44216 0.45320 0.45568 0.46570 Eigenvalues --- 0.46785 0.46879 0.47225 0.47366 0.47549 Eigenvalues --- 0.47935 0.48504 0.49181 0.51298 0.51475 Eigenvalues --- 0.52637 0.53756 0.54057 0.56218 0.59269 Eigenvalues --- 0.65091 0.67583 1.26679 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 244 243 242 241 240 239 238 237 236 235 RFO step: Lambda=-6.58370956D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.21648122D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002834 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28399 -0.00000 0.00000 0.00000 0.00000 3.28399 R2 3.24078 0.00000 0.00000 0.00000 0.00000 3.24078 R3 2.56040 -0.00000 0.00000 -0.00000 -0.00000 2.56039 R4 2.54003 0.00000 0.00000 0.00000 0.00000 2.54003 R5 2.65202 0.00000 0.00000 0.00000 0.00000 2.65203 R6 1.84701 0.00000 0.00000 0.00000 0.00000 1.84701 R7 2.55187 0.00000 0.00000 0.00000 0.00000 2.55187 R8 2.54375 -0.00000 0.00000 -0.00000 -0.00000 2.54375 R9 2.73198 0.00000 0.00000 0.00000 0.00000 2.73198 R10 2.49770 0.00000 0.00000 -0.00000 -0.00000 2.49770 R11 2.56659 -0.00000 0.00000 -0.00000 -0.00000 2.56659 R12 2.49785 -0.00000 0.00000 0.00000 0.00000 2.49785 R13 2.46561 -0.00000 0.00000 -0.00000 -0.00000 2.46561 R14 2.60519 0.00000 0.00000 -0.00000 -0.00000 2.60519 R15 2.19787 -0.00000 0.00000 -0.00000 -0.00000 2.19787 R16 2.04441 -0.00000 0.00000 -0.00000 -0.00000 2.04441 R17 2.04293 0.00000 0.00000 0.00000 0.00000 2.04293 R18 2.93706 -0.00000 0.00000 -0.00000 -0.00000 2.93706 R19 2.06209 0.00000 0.00000 0.00000 0.00000 2.06209 R20 2.06233 0.00000 0.00000 0.00000 0.00000 2.06233 R21 2.95973 -0.00000 0.00000 -0.00000 -0.00000 2.95973 R22 2.88182 -0.00000 0.00000 -0.00000 -0.00000 2.88182 R23 2.89967 -0.00000 0.00000 -0.00000 -0.00000 2.89967 R24 2.84265 -0.00000 0.00000 -0.00000 -0.00000 2.84265 R25 2.06638 0.00000 0.00000 0.00000 0.00000 2.06638 R26 2.06435 -0.00000 0.00000 -0.00000 -0.00000 2.06435 R27 2.06555 0.00000 0.00000 0.00000 0.00000 2.06555 R28 2.06492 -0.00000 0.00000 -0.00000 -0.00000 2.06492 R29 2.59246 0.00000 0.00000 -0.00000 -0.00000 2.59246 R30 2.04197 0.00000 0.00000 0.00000 0.00000 2.04197 R31 2.77702 0.00000 0.00000 0.00000 0.00000 2.77702 R32 2.70086 0.00000 0.00000 0.00000 0.00000 2.70086 R33 2.65142 -0.00000 0.00000 -0.00000 -0.00000 2.65142 R34 2.65026 0.00000 0.00000 0.00000 0.00000 2.65026 R35 2.61765 0.00000 0.00000 0.00000 0.00000 2.61766 R36 2.05050 0.00000 0.00000 0.00000 0.00000 2.05050 R37 2.65080 0.00000 0.00000 -0.00000 -0.00000 2.65080 R38 2.04971 0.00000 0.00000 0.00000 0.00000 2.04971 R39 2.64891 0.00000 0.00000 0.00000 0.00000 2.64892 R40 2.61958 0.00000 0.00000 -0.00000 -0.00000 2.61958 R41 2.04993 0.00000 0.00000 0.00000 0.00000 2.04993 R42 2.04882 0.00000 0.00000 0.00000 0.00000 2.04882 R43 2.63789 -0.00000 0.00000 -0.00000 -0.00000 2.63789 R44 2.63943 -0.00000 0.00000 -0.00000 -0.00000 2.63943 R45 2.62049 -0.00000 0.00000 -0.00000 -0.00000 2.62049 R46 2.04610 -0.00000 0.00000 -0.00000 -0.00000 2.04610 R47 2.61997 0.00000 0.00000 0.00000 0.00000 2.61997 R48 2.62934 0.00000 0.00000 0.00000 0.00000 2.62934 R49 2.04877 0.00000 0.00000 0.00000 0.00000 2.04877 R50 2.61846 0.00000 0.00000 0.00000 0.00000 2.61846 R51 2.04931 0.00000 0.00000 0.00000 0.00000 2.04931 A1 1.56409 0.00000 0.00000 0.00000 0.00000 1.56409 A2 1.85758 0.00000 0.00000 0.00000 0.00000 1.85758 A3 1.91338 -0.00000 0.00000 -0.00000 -0.00000 1.91338 A4 2.11061 0.00000 0.00000 0.00000 0.00000 2.11061 A5 2.25878 0.00000 0.00000 0.00000 0.00000 2.25878 A6 1.78733 0.00000 0.00000 0.00000 0.00000 1.78734 A7 1.78476 0.00000 0.00000 -0.00000 -0.00000 1.78476 A8 1.96107 0.00000 0.00000 0.00000 0.00000 1.96107 A9 2.01072 -0.00000 0.00000 -0.00000 -0.00000 2.01072 A10 2.12132 0.00000 0.00000 0.00000 0.00000 2.12132 A11 2.15113 0.00000 0.00000 -0.00000 -0.00000 2.15113 A12 1.92858 0.00000 0.00000 0.00000 0.00000 1.92858 A13 2.14607 -0.00000 0.00000 -0.00000 -0.00000 2.14607 A14 2.20848 -0.00000 0.00000 -0.00000 -0.00000 2.20848 A15 1.96939 0.00000 0.00000 0.00000 0.00000 1.96939 A16 1.89858 -0.00000 0.00000 -0.00000 -0.00000 1.89858 A17 1.85784 -0.00000 0.00000 0.00000 0.00000 1.85784 A18 1.92835 -0.00000 0.00000 -0.00000 -0.00000 1.92835 A19 1.91199 -0.00000 0.00000 0.00000 0.00000 1.91199 A20 1.89515 0.00000 0.00000 0.00000 0.00000 1.89515 A21 1.91794 0.00000 0.00000 0.00000 0.00000 1.91794 A22 1.92584 0.00000 0.00000 -0.00000 -0.00000 1.92584 A23 1.87164 0.00000 0.00000 0.00000 0.00000 1.87165 A24 1.90699 -0.00000 0.00000 -0.00000 -0.00000 1.90699 A25 1.91502 -0.00000 0.00000 -0.00000 -0.00000 1.91502 A26 1.92623 0.00000 0.00000 -0.00000 -0.00000 1.92623 A27 1.94689 0.00000 0.00000 0.00000 0.00000 1.94689 A28 1.92833 -0.00000 0.00000 -0.00000 -0.00000 1.92833 A29 1.88421 -0.00000 0.00000 0.00000 0.00000 1.88421 A30 1.91082 0.00000 0.00000 0.00000 0.00000 1.91082 A31 1.90224 -0.00000 0.00000 -0.00000 -0.00000 1.90224 A32 1.89015 0.00000 0.00000 0.00000 0.00000 1.89015 A33 1.92431 0.00000 0.00000 0.00000 0.00000 1.92431 A34 1.92629 -0.00000 0.00000 -0.00000 -0.00000 1.92629 A35 1.93096 -0.00000 0.00000 -0.00000 -0.00000 1.93095 A36 1.89643 -0.00000 0.00000 0.00000 0.00000 1.89643 A37 1.89567 -0.00000 0.00000 0.00000 0.00000 1.89567 A38 1.88930 0.00000 0.00000 0.00000 0.00000 1.88930 A39 1.98177 -0.00000 0.00000 -0.00000 -0.00000 1.98177 A40 2.14274 -0.00000 0.00000 0.00000 0.00000 2.14274 A41 2.15838 0.00000 0.00000 0.00000 0.00000 2.15838 A42 1.92822 -0.00000 0.00000 -0.00000 -0.00000 1.92822 A43 2.10590 0.00000 0.00000 0.00000 0.00000 2.10590 A44 2.24879 -0.00000 0.00000 -0.00000 -0.00000 2.24879 A45 1.98955 -0.00000 0.00000 0.00000 0.00000 1.98955 A46 2.08860 0.00000 0.00000 0.00000 0.00000 2.08860 A47 2.20493 -0.00000 0.00000 -0.00000 -0.00000 2.20493 A48 2.11548 0.00000 0.00000 0.00000 0.00000 2.11548 A49 2.09345 -0.00000 0.00000 -0.00000 -0.00000 2.09345 A50 2.07426 0.00000 0.00000 0.00000 0.00000 2.07426 A51 2.10897 -0.00000 0.00000 -0.00000 -0.00000 2.10897 A52 2.09847 -0.00000 0.00000 -0.00000 -0.00000 2.09847 A53 2.07560 0.00000 0.00000 0.00000 0.00000 2.07560 A54 2.09063 0.00000 0.00000 -0.00000 -0.00000 2.09063 A55 2.09951 0.00000 0.00000 0.00000 0.00000 2.09951 A56 2.09301 -0.00000 0.00000 -0.00000 -0.00000 2.09301 A57 2.09417 -0.00000 0.00000 -0.00000 -0.00000 2.09417 A58 2.09597 0.00000 0.00000 -0.00000 -0.00000 2.09597 A59 2.09304 0.00000 0.00000 0.00000 0.00000 2.09304 A60 2.09057 -0.00000 0.00000 -0.00000 -0.00000 2.09057 A61 2.09303 -0.00000 0.00000 -0.00000 -0.00000 2.09303 A62 2.09958 0.00000 0.00000 0.00000 0.00000 2.09958 A63 2.10886 0.00000 0.00000 -0.00000 -0.00000 2.10886 A64 2.08274 -0.00000 0.00000 -0.00000 -0.00000 2.08274 A65 2.09156 0.00000 0.00000 0.00000 0.00000 2.09156 A66 2.09976 0.00000 0.00000 0.00000 0.00000 2.09976 A67 2.14152 -0.00000 0.00000 -0.00000 -0.00000 2.14152 A68 2.04182 0.00000 0.00000 0.00000 0.00000 2.04182 A69 2.09510 -0.00000 0.00000 -0.00000 -0.00000 2.09510 A70 2.08655 0.00000 0.00000 0.00000 0.00000 2.08655 A71 2.10154 -0.00000 0.00000 -0.00000 -0.00000 2.10154 A72 2.07013 0.00000 0.00000 0.00000 0.00000 2.07013 A73 2.07623 -0.00000 0.00000 -0.00000 -0.00000 2.07623 A74 2.13682 -0.00000 0.00000 0.00000 0.00000 2.13682 A75 2.06226 -0.00000 0.00000 -0.00000 -0.00000 2.06226 A76 2.10090 0.00000 0.00000 0.00000 0.00000 2.10090 A77 2.12003 0.00000 0.00000 0.00000 0.00000 2.12003 A78 2.08259 -0.00000 0.00000 -0.00000 -0.00000 2.08259 A79 2.11945 0.00000 0.00000 0.00000 0.00000 2.11945 A80 2.08114 0.00000 0.00000 -0.00000 -0.00000 2.08114 A81 2.08334 -0.00000 0.00000 -0.00000 -0.00000 2.08334 A82 2.05206 0.00000 0.00000 0.00000 0.00000 2.05206 A83 2.14778 0.00000 0.00000 0.00000 0.00000 2.14778 A84 3.14103 -0.00000 0.00000 0.00000 0.00000 3.14103 A85 3.14245 0.00000 0.00000 0.00000 0.00000 3.14245 D1 0.00082 0.00000 0.00000 0.00000 0.00000 0.00082 D2 3.11686 0.00000 0.00000 0.00000 0.00000 3.11687 D3 0.00676 -0.00000 0.00000 -0.00000 -0.00000 0.00676 D4 -3.11186 -0.00000 0.00000 0.00000 0.00000 -3.11186 D5 1.27052 -0.00000 0.00000 0.00000 0.00000 1.27053 D6 -0.83348 0.00000 0.00000 0.00000 0.00000 -0.83348 D7 -2.93207 -0.00000 0.00000 0.00000 0.00000 -2.93207 D8 0.00186 0.00000 0.00000 0.00000 0.00000 0.00187 D9 3.11518 0.00000 0.00000 0.00000 0.00000 3.11518 D10 -0.00285 -0.00000 0.00000 -0.00000 -0.00000 -0.00285 D11 -3.13384 -0.00000 0.00000 -0.00000 -0.00000 -3.13384 D12 -3.11304 -0.00000 0.00000 -0.00000 -0.00000 -3.11305 D13 0.03915 -0.00000 0.00000 -0.00000 -0.00000 0.03915 D14 -1.56341 -0.00000 0.00000 0.00000 0.00000 -1.56341 D15 2.57340 -0.00000 0.00000 0.00000 0.00000 2.57340 D16 0.53431 0.00000 0.00000 0.00000 0.00000 0.53431 D17 1.54370 -0.00000 0.00000 0.00000 0.00000 1.54370 D18 -0.60268 0.00000 0.00000 0.00001 0.00001 -0.60267 D19 -2.64176 0.00000 0.00000 0.00001 0.00001 -2.64176 D20 -0.00034 -0.00000 0.00000 -0.00000 -0.00000 -0.00034 D21 3.13368 -0.00000 0.00000 -0.00000 -0.00000 3.13367 D22 -0.00129 0.00000 0.00000 0.00000 0.00000 -0.00129 D23 -3.13516 0.00000 0.00000 0.00000 0.00000 -3.13516 D24 0.00243 0.00000 0.00000 0.00000 0.00000 0.00243 D25 3.13295 -0.00000 0.00000 -0.00000 -0.00000 3.13295 D26 -0.00822 -0.00000 0.00000 0.00000 0.00000 -0.00822 D27 -3.12400 -0.00000 0.00000 -0.00000 -0.00000 -3.12400 D28 0.01375 -0.00000 0.00000 -0.00000 -0.00000 0.01375 D29 3.14111 -0.00000 0.00000 -0.00000 -0.00000 3.14111 D30 0.92107 0.00000 0.00000 -0.00000 -0.00000 0.92107 D31 3.03642 0.00000 0.00000 -0.00000 -0.00000 3.03642 D32 -1.13276 -0.00000 0.00000 -0.00000 -0.00000 -1.13276 D33 3.05077 0.00000 0.00000 -0.00000 -0.00000 3.05077 D34 -1.11706 0.00000 0.00000 -0.00000 -0.00000 -1.11706 D35 0.99694 -0.00000 0.00000 -0.00001 -0.00001 0.99694 D36 -1.14529 0.00000 0.00000 -0.00000 -0.00000 -1.14530 D37 0.97006 0.00000 0.00000 -0.00000 -0.00000 0.97006 D38 3.08407 -0.00000 0.00000 -0.00001 -0.00001 3.08406 D39 -1.05488 -0.00000 0.00000 0.00000 0.00000 -1.05488 D40 1.07487 -0.00000 0.00000 0.00000 0.00000 1.07487 D41 3.13880 -0.00000 0.00000 0.00000 0.00000 3.13880 D42 3.11775 -0.00000 0.00000 0.00000 0.00000 3.11775 D43 -1.03568 -0.00000 0.00000 -0.00000 -0.00000 -1.03568 D44 1.02825 -0.00000 0.00000 0.00000 0.00000 1.02825 D45 1.01057 0.00000 0.00000 0.00000 0.00000 1.01057 D46 3.14033 0.00000 0.00000 0.00000 0.00000 3.14033 D47 -1.07893 0.00000 0.00000 0.00000 0.00000 -1.07893 D48 -0.01249 -0.00000 0.00000 -0.00000 -0.00000 -0.01249 D49 -3.14008 -0.00000 0.00000 -0.00000 -0.00000 -3.14008 D50 2.06998 0.00000 0.00000 0.00000 0.00000 2.06998 D51 -1.05761 0.00000 0.00000 0.00000 0.00000 -1.05761 D52 -2.11083 -0.00000 0.00000 -0.00000 -0.00000 -2.11083 D53 1.04477 -0.00000 0.00000 -0.00000 -0.00000 1.04477 D54 1.00718 0.00000 0.00000 0.00000 0.00000 1.00718 D55 3.10242 0.00000 0.00000 0.00000 0.00000 3.10242 D56 -1.09013 0.00000 0.00000 0.00000 0.00000 -1.09012 D57 -1.13264 0.00000 0.00000 0.00000 0.00000 -1.13264 D58 0.96260 0.00000 0.00000 0.00000 0.00000 0.96261 D59 3.05324 0.00000 0.00000 0.00000 0.00000 3.05324 D60 3.08599 -0.00000 0.00000 0.00000 0.00000 3.08600 D61 -1.10195 -0.00000 0.00000 0.00000 0.00000 -1.10194 D62 0.98869 -0.00000 0.00000 0.00000 0.00000 0.98869 D63 2.36178 -0.00000 0.00000 -0.00001 -0.00001 2.36177 D64 -0.80795 -0.00000 0.00000 -0.00001 -0.00001 -0.80796 D65 -1.77057 -0.00000 0.00000 -0.00001 -0.00001 -1.77059 D66 1.34288 -0.00000 0.00000 -0.00001 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3.14057 D85 0.00632 -0.00000 0.00000 0.00000 0.00000 0.00632 D86 3.13841 -0.00000 0.00000 -0.00000 -0.00000 3.13841 D87 -3.11651 -0.00000 0.00000 0.00000 0.00000 -3.11651 D88 0.01558 0.00000 0.00000 0.00000 0.00000 0.01558 D89 3.13927 0.00000 0.00000 0.00000 0.00000 3.13927 D90 0.00104 0.00000 0.00000 0.00000 0.00000 0.00104 D91 0.00714 0.00000 0.00000 0.00000 0.00000 0.00714 D92 -3.13109 0.00000 0.00000 0.00000 0.00000 -3.13108 D93 3.14085 0.00000 0.00000 -0.00000 -0.00000 3.14085 D94 0.00279 0.00000 0.00000 0.00000 0.00000 0.00279 D95 -0.00411 0.00000 0.00000 -0.00000 -0.00000 -0.00411 D96 3.14101 0.00000 0.00000 -0.00000 -0.00000 3.14101 D97 -0.00013 -0.00000 0.00000 -0.00000 -0.00000 -0.00013 D98 -3.13335 0.00000 0.00000 -0.00000 -0.00000 -3.13335 D99 3.13792 -0.00000 0.00000 -0.00000 -0.00000 3.13792 D100 0.00470 0.00000 0.00000 -0.00000 -0.00000 0.00470 D101 -3.12829 0.00000 0.00000 -0.00000 -0.00000 -3.12829 D102 0.01275 0.00000 0.00000 -0.00000 -0.00000 0.01275 D103 0.00008 -0.00000 0.00000 -0.00000 -0.00000 0.00008 D104 3.14111 -0.00000 0.00000 -0.00000 -0.00000 3.14111 D105 -0.01083 0.00000 0.00000 0.00000 0.00000 -0.01083 D106 3.12856 0.00000 0.00000 0.00000 0.00000 3.12856 D107 -3.13886 0.00000 0.00000 0.00000 0.00000 -3.13885 D108 0.00054 0.00000 0.00000 0.00000 0.00000 0.00054 D109 3.14109 -0.00000 0.00000 0.00000 0.00000 3.14109 D110 -0.00063 -0.00000 0.00000 0.00000 0.00000 -0.00063 D111 0.00006 -0.00000 0.00000 -0.00000 -0.00000 0.00006 D112 3.14153 0.00000 0.00000 -0.00000 -0.00000 3.14153 D113 -3.14116 0.00000 0.00000 0.00000 0.00000 -3.14116 D114 0.00016 0.00000 0.00000 0.00000 0.00000 0.00016 D115 0.00055 0.00000 0.00000 0.00000 0.00000 0.00055 D116 -3.14131 0.00000 0.00000 0.00000 0.00000 -3.14131 D117 0.00006 -0.00000 0.00000 -0.00000 -0.00000 0.00006 D118 -3.14080 -0.00000 0.00000 -0.00000 -0.00000 -3.14080 D119 -3.14126 0.00000 0.00000 -0.00000 -0.00000 -3.14126 D120 0.00106 0.00000 0.00000 -0.00000 -0.00000 0.00106 D121 3.13882 -0.00000 0.00000 -0.00000 -0.00000 3.13882 D122 -0.00061 -0.00000 0.00000 -0.00000 -0.00000 -0.00061 D123 -0.00349 -0.00000 0.00000 -0.00000 -0.00000 -0.00349 D124 3.14026 -0.00000 0.00000 -0.00000 -0.00000 3.14026 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000183 0.000006 NO RMS Displacement 0.000028 0.000004 NO Predicted change in Energy=-1.692862D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964999 7.977812 6.696178 2 9 0 -2.000558 10.814025 2.790444 3 9 0 2.384598 9.355887 -0.047430 4 8 0 1.084291 8.430113 4.473326 5 7 0 1.112225 11.209737 5.093617 6 7 0 2.117099 10.937286 5.953593 7 7 0 2.694585 12.634686 4.573033 8 7 0 -0.488041 7.380425 6.491696 9 7 0 3.764717 4.202447 11.976108 10 6 0 3.038840 11.816514 5.601012 11 6 0 1.474408 12.219255 4.280183 12 6 0 -0.110574 10.438701 5.111381 13 6 0 -0.053997 9.196426 4.179092 14 6 0 -1.351647 8.342112 4.377328 15 6 0 -1.365894 7.116372 3.454367 16 6 0 -1.473547 7.894168 5.808169 17 6 0 -2.183205 7.277928 8.052648 18 6 0 -0.863211 7.031638 7.771602 19 6 0 2.980863 4.684889 11.265095 20 6 0 0.124513 6.436283 8.682368 21 6 0 -0.109821 6.366601 10.063977 22 6 0 0.820479 5.791136 10.913783 23 6 0 2.016709 5.277011 10.391873 24 6 0 2.266407 5.348543 9.014403 25 6 0 1.326428 5.923394 8.173215 26 6 0 0.067776 9.647530 2.727444 27 6 0 1.184461 9.289988 1.969985 28 6 0 1.297016 9.716454 0.655299 29 6 0 0.330566 10.498860 0.042113 30 6 0 -0.788113 10.862850 0.785095 31 6 0 -0.898400 10.436314 2.098820 32 1 0 3.991797 11.872410 6.110089 33 1 0 0.826370 12.616679 3.511540 34 1 0 0.907650 7.989449 5.327674 35 1 0 -2.211409 8.975220 4.141361 36 1 0 -2.733396 7.070034 8.959116 37 1 0 -1.019797 6.781029 10.485385 38 1 0 0.631601 5.744579 11.980858 39 1 0 3.191729 4.951443 8.610875 40 1 0 1.515229 5.972287 7.106709 41 1 0 1.959315 8.679510 2.416377 42 1 0 0.452553 10.813420 -0.988217 43 1 0 -1.576573 11.472902 0.358250 44 1 0 -0.940317 11.089422 4.830612 45 1 0 -0.256506 10.114576 6.143204 46 1 0 -0.483911 6.497372 3.634080 47 1 0 -2.259238 6.513433 3.636405 48 1 0 -1.368430 7.423861 2.405818 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.922297 0.000000 3 F 8.717427 5.423033 0.000000 4 O 4.641379 4.246341 4.794277 0.000000 5 N 5.444014 3.892378 5.611244 2.848131 0.000000 6 N 5.927701 5.193823 6.211656 3.089304 1.350393 7 N 7.630538 5.341984 5.674090 4.503491 2.192111 8 N 2.556170 5.270349 7.410444 2.765482 4.379395 9 N 9.349872 12.701487 13.154017 9.019401 10.173815 10 C 7.209792 5.856603 6.195775 4.069355 2.082660 11 C 6.598121 4.033532 5.268355 3.814065 1.346097 12 C 4.088435 3.016563 5.831955 2.422652 1.445700 13 C 4.036667 2.886878 4.882178 1.403391 2.499969 14 C 2.848277 3.008262 5.879265 2.439416 3.847987 15 C 3.715986 3.810017 5.598590 2.961013 5.058048 16 C 1.737811 4.232016 7.163096 2.934549 4.264950 17 C 1.714949 6.342565 9.528589 4.981526 5.922401 18 C 2.543481 6.357038 8.779958 4.077636 5.341391 19 C 8.189726 11.584496 12.253448 7.984473 9.173472 20 C 3.983259 7.641683 9.478473 4.755267 6.053145 21 C 4.700012 8.732625 10.835060 6.077777 7.046548 22 C 6.074503 9.958729 11.631944 6.965148 7.957429 23 C 6.765346 10.226371 11.213903 6.770573 8.005426 24 C 6.297209 9.317518 9.909066 5.613809 7.145509 25 C 4.981828 7.997582 8.971106 4.475651 6.121702 26 C 5.266548 2.375433 3.626658 2.358709 3.021611 27 C 6.424697 3.624939 2.348326 2.648799 3.667114 28 C 7.594726 4.078909 1.344125 4.034508 4.686438 29 C 7.841749 3.617567 2.352329 4.948077 5.160817 30 C 6.928433 2.343892 3.609727 4.798661 4.721755 31 C 5.608099 1.354903 4.068389 3.687029 3.689120 32 H 7.994273 6.931705 6.843320 4.793954 3.124786 33 H 6.784945 3.429440 5.072190 4.303358 2.136391 34 H 4.107353 4.782618 5.739362 0.977393 3.235257 35 H 2.844259 2.291427 6.230101 3.356930 4.116600 36 H 2.449201 7.253070 10.608339 6.045400 6.846022 37 H 4.424273 8.742943 11.364858 6.579629 7.295898 38 H 6.771315 10.820871 12.680468 7.986242 8.805285 39 H 7.122519 9.757414 9.747658 5.801875 7.474068 40 H 4.925760 7.377895 7.961550 3.627855 5.625463 41 H 6.561855 4.514052 2.590116 2.249201 3.779843 42 H 8.875261 4.505112 2.596590 5.992303 6.130329 43 H 7.369716 2.555279 4.509679 5.768242 5.451843 44 H 4.154731 2.315650 6.152683 3.361341 2.072818 45 H 3.493919 3.843428 6.773109 2.724637 2.043144 46 H 4.209982 4.652464 5.472931 2.626610 5.185005 47 H 3.464782 4.390632 6.573843 3.943765 5.962004 48 H 4.611191 3.469976 4.882251 3.361989 5.264101 6 7 8 9 10 6 N 0.000000 7 N 2.262875 0.000000 8 N 4.441573 6.435654 0.000000 9 N 9.183865 11.271795 7.633104 0.000000 10 C 1.321727 1.358182 5.736819 9.957046 0.000000 11 C 2.203814 1.321808 5.670649 11.346452 2.086681 12 C 2.433195 3.602928 3.376507 10.051528 3.472307 13 C 3.300470 4.419448 2.972271 10.015781 4.295620 14 C 4.609961 5.902244 2.478146 10.052634 5.731077 15 C 5.742539 6.941952 3.172651 10.365047 6.789779 16 C 4.708976 6.432060 1.304746 8.894475 5.982420 17 C 6.024080 8.037127 2.306655 7.760792 7.340233 18 C 5.238462 7.367693 1.378609 6.862937 6.544654 19 C 8.249279 10.395428 6.487260 1.163064 9.107429 20 C 5.628111 7.868425 2.462858 5.393499 6.850908 21 C 6.538011 8.792273 3.732571 4.832375 7.715807 22 C 7.264129 9.515859 4.877798 3.510128 8.333777 23 C 7.193547 9.404988 5.090138 2.592300 8.170814 24 C 6.373766 8.543828 4.252009 3.511433 7.354083 25 C 5.539946 7.737869 2.871018 4.834140 6.654130 26 C 4.033762 4.385137 4.429254 11.351391 4.667880 27 C 4.410503 4.499259 5.185515 11.517955 4.796500 28 C 5.498626 5.081133 6.535058 12.831778 5.648387 29 C 6.191084 5.538914 7.210539 13.923306 6.322367 30 C 5.929517 5.442155 6.691982 13.795941 6.224797 31 C 4.919704 4.885090 5.366956 12.576430 5.447216 32 H 2.100819 2.150900 6.355510 9.658678 1.081856 33 H 3.232641 2.148794 6.166633 12.291546 3.146614 34 H 3.247197 5.033970 1.916719 8.167367 4.388976 35 H 5.086243 6.135699 3.322265 10.948822 6.145620 36 H 6.893193 8.925584 3.350540 7.716914 8.192963 37 H 6.903023 9.111413 4.073278 5.635859 8.104674 38 H 8.093135 10.324987 5.836137 3.492077 9.130478 39 H 6.636738 8.693880 4.891992 3.494868 7.497456 40 H 5.132557 7.224816 2.524716 5.648324 6.224428 41 H 4.199327 4.564559 4.928021 10.709436 4.598703 42 H 7.139663 6.266675 8.283675 14.924782 7.149337 43 H 6.725917 6.112031 7.453350 14.709301 6.993330 44 H 3.260679 3.958118 4.089060 10.982982 4.117751 45 H 2.519287 4.186327 2.765979 9.227474 3.748316 46 H 5.644310 6.975034 2.990948 9.638826 6.676217 47 H 6.640193 7.930156 3.470087 10.544161 7.749321 48 H 6.089316 6.953963 4.179877 11.327716 6.994905 11 12 13 14 15 11 C 0.000000 12 C 2.524565 0.000000 13 C 3.388765 1.554223 0.000000 14 C 4.798777 2.544559 1.566221 0.000000 15 C 5.898194 3.919106 2.563772 1.534438 0.000000 16 C 5.452665 2.969487 2.522874 1.504266 2.481318 17 C 7.212928 4.789294 4.818568 3.915603 4.673145 18 C 6.675765 4.387632 4.271682 3.671104 4.347227 19 C 10.383885 8.973936 8.931728 8.921168 9.263578 20 C 7.392172 5.369038 5.284861 4.934025 5.478671 21 C 8.379476 6.411725 6.530153 6.146768 6.769551 22 C 9.260290 7.492302 7.597156 7.345124 7.885389 23 C 9.265074 7.684529 7.632057 7.544231 7.934371 24 C 8.381335 6.840565 6.600812 6.599563 6.872615 25 C 7.403746 5.641614 5.345216 5.237465 5.562312 26 C 3.317134 2.518117 1.524993 2.537912 2.998431 27 C 3.741883 3.586785 2.534302 3.622929 3.665012 28 C 4.408544 4.728595 3.809564 4.770507 4.656855 29 C 4.714804 5.088782 4.354173 5.125963 5.095359 30 C 4.378866 4.399512 3.851637 4.424458 4.636264 31 C 3.683401 3.113872 2.564736 3.127734 3.616362 32 H 3.131471 4.458968 5.220928 6.634596 7.640524 33 H 1.081070 2.860235 3.594273 4.874964 5.921374 34 H 4.394281 2.661278 1.923746 2.476278 3.072547 35 H 4.912054 2.737923 2.169051 1.093480 2.154570 36 H 8.130959 5.747362 5.877870 4.951786 5.672254 37 H 8.619738 6.563930 6.821748 6.313118 7.047514 38 H 10.096145 8.353163 8.558788 8.276117 8.864133 39 H 8.632796 7.298059 6.942285 7.075438 7.214459 40 H 6.856787 5.154942 4.629092 4.613521 4.790554 41 H 4.029727 3.826517 2.725397 3.862853 3.818093 42 H 5.547666 6.136988 5.438046 6.176697 6.058999 43 H 5.024648 5.080450 4.701002 5.099552 5.348802 44 H 2.722203 1.091212 2.189401 2.814671 4.226144 45 H 3.300997 1.091336 2.177556 2.731169 4.177298 46 H 6.082138 4.225621 2.786890 2.169896 1.092406 47 H 6.849158 4.711692 3.515118 2.171809 1.093040 48 H 5.881392 4.241642 2.830940 2.174929 1.092708 16 17 18 19 20 16 C 0.000000 17 C 2.433321 0.000000 18 C 2.229695 1.371871 0.000000 19 C 7.740755 6.611449 5.699879 0.000000 20 C 3.597256 2.535838 1.469538 4.230436 0.000000 21 C 4.722829 3.029007 2.502969 3.717952 1.403073 22 C 5.979348 4.406672 3.774514 2.452440 2.424829 23 C 6.327855 5.207199 4.270653 1.429236 2.801201 24 C 5.545034 4.944345 3.764555 2.452855 2.425105 25 C 4.161400 3.763883 2.486768 3.718974 1.402459 26 C 3.865335 6.248177 5.757877 10.295890 6.765829 27 C 4.872882 7.237980 6.553767 10.527728 7.370428 28 C 6.127708 8.531068 7.906743 11.862535 8.750321 29 C 6.579259 8.992337 8.555217 12.914397 9.549921 30 C 5.874875 8.222851 7.968381 12.735885 9.099137 31 C 4.533495 6.861064 6.616156 11.495572 7.771082 32 H 6.766650 7.938101 7.054417 8.902613 7.150103 33 H 5.732908 7.627677 7.224645 11.299236 8.088718 34 H 2.431060 4.181522 3.166407 7.104315 3.778836 35 H 2.119283 4.263773 4.332874 9.803786 5.702936 36 H 3.492117 1.080562 2.215684 6.607512 2.940387 37 H 4.829215 2.742013 2.729825 4.583342 2.163138 38 H 6.866912 5.070022 4.648529 2.674750 3.408171 39 H 6.187051 5.883372 4.634018 2.675892 3.408471 40 H 3.783202 4.034590 2.687245 4.593217 2.152228 41 H 4.889330 7.133894 6.273800 9.762190 6.903709 42 H 7.643478 10.059034 9.631591 13.931794 10.620130 43 H 6.520703 8.784621 8.671303 13.631090 9.876850 44 H 3.383726 5.143323 5.012083 9.889200 6.133644 45 H 2.554144 3.924884 3.538966 8.136082 4.485796 46 H 2.767143 4.797980 4.189080 8.574505 5.085187 47 H 2.690780 4.482570 4.395143 9.433935 5.581215 48 H 3.436310 5.707175 5.403769 10.242319 6.526812 21 22 23 24 25 21 C 0.000000 22 C 1.385203 0.000000 23 C 2.411816 1.402741 0.000000 24 C 2.790074 2.427806 1.401745 0.000000 25 C 2.415415 2.790016 2.411793 1.386223 0.000000 26 C 8.038703 9.080445 9.035665 7.927239 6.716384 27 C 8.702533 9.610722 9.366153 8.144288 7.059333 28 C 10.085828 10.994166 10.725087 9.481191 8.420643 29 C 10.849298 11.857314 11.714449 10.524982 9.383041 30 C 10.333150 11.441161 11.461187 10.366252 9.135306 31 C 8.979319 10.111172 10.192694 9.150230 7.887623 32 H 7.922780 8.373448 8.107646 7.346621 6.837505 33 H 9.103536 10.068827 10.130480 9.229356 8.171985 34 H 5.108958 6.003731 5.850935 4.734192 3.541336 35 H 6.804333 8.074431 8.403728 7.546533 6.171368 36 H 2.932351 4.252803 5.275531 5.288159 4.291223 37 H 1.085076 2.133079 3.389865 3.874912 3.403885 38 H 2.147336 1.084662 2.159171 3.410175 3.874649 39 H 3.874844 3.410468 2.158384 1.084778 2.148391 40 H 3.397309 3.874184 3.395172 2.143040 1.084191 41 H 8.253282 9.046853 8.671149 7.397540 6.413884 42 H 11.926503 12.923479 12.751661 11.541549 10.421509 43 H 11.064665 12.224876 12.327787 11.278531 10.014896 44 H 7.098090 8.256949 8.570633 7.793900 6.557361 45 H 5.425983 6.527668 6.827938 6.109333 4.918601 46 H 6.442098 7.429285 7.308225 6.150767 4.920419 47 H 6.779029 7.935149 8.090044 7.124696 5.812726 48 H 7.832579 8.935467 8.935615 7.822556 6.540376 26 27 28 29 30 26 C 0.000000 27 C 1.395910 0.000000 28 C 2.410304 1.386701 0.000000 29 C 2.829280 2.430473 1.386428 0.000000 30 C 2.445868 2.787276 2.383030 1.391386 0.000000 31 C 1.396727 2.380960 2.724298 2.396730 1.385629 32 H 5.638291 5.629431 6.454822 7.218836 7.226500 33 H 3.163245 3.683951 4.097673 4.094864 3.621598 34 H 3.196219 3.611385 4.996523 5.879399 5.636228 35 H 2.765112 4.043005 5.001110 5.058355 4.105294 36 H 7.302313 8.314190 9.602142 10.032829 9.218687 37 H 8.341779 9.146894 10.517363 11.167259 10.526660 38 H 10.058658 10.634527 12.020268 12.854083 12.391828 39 H 8.150281 8.182513 9.465012 10.601122 10.584267 40 H 5.897499 6.123928 7.462379 8.473595 8.317800 41 H 2.147497 1.082750 2.148322 3.405875 3.869937 42 H 3.913246 3.406977 2.148860 1.084163 2.164793 43 H 3.413056 3.871190 3.380956 2.164690 1.084449 44 H 2.742010 3.991971 4.931930 4.989352 4.054714 45 H 3.462760 4.491335 5.717433 6.141307 5.436162 46 H 3.324130 3.653955 4.733638 5.438521 5.221748 47 H 4.007963 4.727080 5.638553 5.958998 5.404777 48 H 2.666614 3.192121 3.927455 4.234301 3.845797 31 32 33 34 35 31 C 0.000000 32 H 6.485883 0.000000 33 H 3.118429 4.162490 0.000000 34 H 4.435591 5.020112 4.971540 0.000000 35 H 2.833860 7.123859 4.783827 3.479599 0.000000 36 H 7.858926 8.741166 8.550630 5.223974 5.207011 37 H 9.149335 8.377437 9.278882 5.637137 6.817702 38 H 11.045722 9.127275 10.908393 7.027126 8.943012 39 H 9.445625 7.402285 9.505472 5.022540 8.084630 40 H 7.129664 6.475963 7.586022 2.757365 5.630163 41 H 3.369530 5.288582 4.240784 3.171409 4.523046 42 H 3.390734 8.002104 4.862026 6.933427 6.065331 43 H 2.136356 8.015610 4.126209 6.557514 4.577484 44 H 2.809091 5.155181 2.682098 3.643060 2.561365 45 H 4.107626 4.597734 3.789300 2.556661 3.021118 46 H 4.247834 7.419813 6.259215 2.651603 3.062893 47 H 4.427759 8.597278 6.840043 3.881777 2.513496 48 H 3.064319 7.889439 5.745009 3.746688 2.475770 36 37 38 39 40 36 H 0.000000 37 H 2.312887 0.000000 38 H 4.712851 2.457190 0.000000 39 H 6.302128 4.959649 4.305822 0.000000 40 H 4.763116 4.300682 4.958828 2.472911 0.000000 41 H 8.210930 8.808418 10.092370 7.334108 5.433736 42 H 11.095613 12.250369 13.925592 11.576201 9.491770 43 H 9.731309 11.175086 13.144381 11.548678 9.238924 44 H 6.034497 7.109503 9.064452 8.308970 6.115178 45 H 4.830484 5.527177 7.346007 6.681143 4.607163 46 H 5.808970 6.878082 8.454571 6.377203 4.041217 47 H 5.372697 6.965367 8.864423 7.543090 5.155818 48 H 6.703285 8.112594 9.924793 8.087684 5.702713 41 42 43 44 45 41 H 0.000000 42 H 4.291289 0.000000 43 H 4.953930 2.522943 0.000000 44 H 4.477060 5.989577 4.533641 0.000000 45 H 4.567113 7.200578 6.087144 1.772236 0.000000 46 H 3.494836 6.393033 6.056473 4.767276 4.408127 47 H 4.896585 6.872469 5.984034 4.909721 4.823195 48 H 3.556775 5.130747 4.542091 4.415794 4.737550 46 47 48 46 H 0.000000 47 H 1.775401 0.000000 48 H 1.774650 1.771091 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2295883 0.0722156 0.0655257 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2349100799 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-53453.chk" B after Tr= 0.000017 0.000009 -0.000014 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40649283. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1268. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3124 742. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1268. Iteration 1 A^-1*A deviation from orthogonality is 2.36D-15 for 2622 2503. Error on total polarization charges = 0.00935 SCF Done: E(RAPF) = -1794.20712089 A.U. after 4 cycles NFock= 4 Conv=0.35D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000047 0.000000218 0.000000080 2 9 0.000000134 0.000000882 0.000000418 3 9 -0.000000108 0.000000703 0.000000177 4 8 -0.000000084 0.000000190 -0.000000125 5 7 0.000000543 -0.000000183 0.000000556 6 7 0.000000200 -0.000000292 0.000000468 7 7 0.000000564 -0.000000158 0.000000590 8 7 0.000000079 -0.000000227 -0.000000019 9 7 -0.000000356 -0.000001694 -0.000000788 10 6 0.000000427 -0.000000497 0.000000477 11 6 0.000000373 0.000000130 0.000000589 12 6 0.000000420 0.000000322 0.000000325 13 6 0.000000135 0.000000110 0.000000340 14 6 -0.000000065 0.000000303 -0.000000031 15 6 -0.000000333 0.000000633 -0.000000195 16 6 -0.000000349 0.000000282 0.000000006 17 6 0.000000001 -0.000000100 -0.000000248 18 6 -0.000000130 -0.000000196 -0.000000261 19 6 -0.000000567 -0.000001320 -0.000000915 20 6 -0.000000231 -0.000000508 -0.000000515 21 6 -0.000000178 -0.000000789 -0.000000413 22 6 -0.000000311 -0.000001027 -0.000000469 23 6 -0.000000197 -0.000001184 -0.000000579 24 6 -0.000000348 -0.000000902 -0.000000604 25 6 -0.000000385 -0.000000555 -0.000000472 26 6 0.000000166 0.000000483 0.000000288 27 6 0.000000140 0.000000429 0.000000049 28 6 0.000000022 0.000000835 -0.000000059 29 6 0.000000139 0.000000918 0.000000503 30 6 0.000000254 0.000000972 0.000000460 31 6 0.000000093 0.000000924 0.000000056 32 1 0.000000521 -0.000000663 0.000000511 33 1 0.000000546 0.000000289 0.000000743 34 1 -0.000000103 -0.000000063 -0.000000136 35 1 0.000000057 0.000000608 0.000000185 36 1 -0.000000169 -0.000000173 -0.000000225 37 1 -0.000000108 -0.000000751 -0.000000265 38 1 -0.000000240 -0.000001219 -0.000000511 39 1 -0.000000417 -0.000000945 -0.000000717 40 1 -0.000000282 -0.000000468 -0.000000450 41 1 -0.000000044 0.000000271 0.000000062 42 1 0.000000154 0.000001126 0.000000455 43 1 0.000000319 0.000001166 0.000000588 44 1 0.000000351 0.000000244 0.000000596 45 1 0.000000248 -0.000000025 0.000000288 46 1 -0.000000282 0.000000433 -0.000000321 47 1 -0.000000311 0.000000688 -0.000000306 48 1 -0.000000240 0.000000781 -0.000000186 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001694 RMS 0.000000503 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000438 RMS 0.000000073 Search for a local minimum. Step number 245 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 245 DE= 5.91D-12 DEPred=-1.69D-11 R=-3.49D-01 Trust test=-3.49D-01 RLast= 8.33D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 0 0 -1 ITU= 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 -1 0 ITU= 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 -1 ITU= -1 0 0 -1 0 -1 -1 -1 0 -1 0 0 0 -1 -1 0 -1 -1 0 0 ITU= -1 0 0 -1 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 0 0 Eigenvalues --- 0.00222 0.00286 0.00302 0.00402 0.00504 Eigenvalues --- 0.00813 0.00948 0.01268 0.01473 0.01637 Eigenvalues --- 0.01795 0.01929 0.02049 0.02068 0.02079 Eigenvalues --- 0.02129 0.02143 0.02154 0.02175 0.02186 Eigenvalues --- 0.02195 0.02202 0.02213 0.02229 0.02234 Eigenvalues --- 0.02255 0.02268 0.02290 0.02305 0.02413 Eigenvalues --- 0.02476 0.02502 0.03123 0.04586 0.04694 Eigenvalues --- 0.04884 0.05088 0.05497 0.05563 0.05582 Eigenvalues --- 0.05801 0.06104 0.06284 0.06627 0.07318 Eigenvalues --- 0.07400 0.08459 0.08638 0.09900 0.12600 Eigenvalues --- 0.15078 0.15507 0.15784 0.15944 0.15959 Eigenvalues --- 0.15994 0.16001 0.16002 0.16011 0.16021 Eigenvalues --- 0.16026 0.16121 0.16191 0.16967 0.18637 Eigenvalues --- 0.19119 0.19349 0.20690 0.21998 0.22062 Eigenvalues --- 0.22355 0.22818 0.23015 0.23409 0.23760 Eigenvalues --- 0.23982 0.24477 0.24678 0.24852 0.24981 Eigenvalues --- 0.25087 0.25173 0.25808 0.26404 0.26583 Eigenvalues --- 0.27226 0.28521 0.29405 0.30088 0.31096 Eigenvalues --- 0.32188 0.33623 0.34445 0.34502 0.34532 Eigenvalues --- 0.34671 0.34741 0.34816 0.34997 0.35354 Eigenvalues --- 0.35415 0.35439 0.35466 0.35496 0.35577 Eigenvalues --- 0.35686 0.35982 0.36126 0.36543 0.37110 Eigenvalues --- 0.39627 0.40892 0.41299 0.42137 0.42340 Eigenvalues --- 0.42872 0.44216 0.45320 0.45568 0.46570 Eigenvalues --- 0.46785 0.46879 0.47225 0.47366 0.47549 Eigenvalues --- 0.47935 0.48504 0.49181 0.51298 0.51475 Eigenvalues --- 0.52637 0.53756 0.54057 0.56218 0.59269 Eigenvalues --- 0.65091 0.67583 1.26679 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 245 244 243 242 241 240 239 238 237 236 RFO step: Lambda=-6.89538277D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.21648127D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002759 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28399 -0.00000 0.00000 -0.00000 -0.00000 3.28399 R2 3.24078 -0.00000 0.00000 -0.00000 -0.00000 3.24078 R3 2.56039 0.00000 0.00000 0.00000 0.00000 2.56040 R4 2.54003 -0.00000 0.00000 -0.00000 -0.00000 2.54003 R5 2.65203 -0.00000 0.00000 -0.00000 -0.00000 2.65202 R6 1.84701 -0.00000 0.00000 -0.00000 -0.00000 1.84701 R7 2.55187 -0.00000 0.00000 -0.00000 -0.00000 2.55187 R8 2.54375 0.00000 0.00000 0.00000 0.00000 2.54375 R9 2.73198 -0.00000 0.00000 -0.00000 -0.00000 2.73198 R10 2.49770 -0.00000 0.00000 0.00000 0.00000 2.49770 R11 2.56659 0.00000 0.00000 0.00000 0.00000 2.56659 R12 2.49785 -0.00000 0.00000 -0.00000 -0.00000 2.49785 R13 2.46561 0.00000 0.00000 0.00000 0.00000 2.46561 R14 2.60519 -0.00000 0.00000 -0.00000 -0.00000 2.60519 R15 2.19787 0.00000 0.00000 0.00000 0.00000 2.19787 R16 2.04441 0.00000 0.00000 0.00000 0.00000 2.04441 R17 2.04293 -0.00000 0.00000 -0.00000 -0.00000 2.04293 R18 2.93706 0.00000 0.00000 0.00000 0.00000 2.93706 R19 2.06209 -0.00000 0.00000 -0.00000 -0.00000 2.06209 R20 2.06233 -0.00000 0.00000 -0.00000 -0.00000 2.06233 R21 2.95973 0.00000 0.00000 0.00000 0.00000 2.95973 R22 2.88182 0.00000 0.00000 0.00000 0.00000 2.88182 R23 2.89967 0.00000 0.00000 0.00000 0.00000 2.89967 R24 2.84265 0.00000 0.00000 0.00000 0.00000 2.84265 R25 2.06638 -0.00000 0.00000 -0.00000 -0.00000 2.06638 R26 2.06435 0.00000 0.00000 0.00000 0.00000 2.06435 R27 2.06555 -0.00000 0.00000 -0.00000 -0.00000 2.06555 R28 2.06492 0.00000 0.00000 0.00000 0.00000 2.06492 R29 2.59246 -0.00000 0.00000 0.00000 0.00000 2.59246 R30 2.04197 -0.00000 0.00000 -0.00000 -0.00000 2.04197 R31 2.77702 -0.00000 0.00000 -0.00000 -0.00000 2.77702 R32 2.70086 -0.00000 0.00000 -0.00000 -0.00000 2.70086 R33 2.65142 -0.00000 0.00000 0.00000 0.00000 2.65142 R34 2.65026 -0.00000 0.00000 -0.00000 -0.00000 2.65026 R35 2.61766 -0.00000 0.00000 -0.00000 -0.00000 2.61765 R36 2.05050 -0.00000 0.00000 -0.00000 -0.00000 2.05050 R37 2.65080 0.00000 0.00000 0.00000 0.00000 2.65080 R38 2.04971 -0.00000 0.00000 -0.00000 -0.00000 2.04971 R39 2.64892 -0.00000 0.00000 -0.00000 -0.00000 2.64891 R40 2.61958 0.00000 0.00000 0.00000 0.00000 2.61958 R41 2.04993 -0.00000 0.00000 0.00000 0.00000 2.04993 R42 2.04882 -0.00000 0.00000 -0.00000 -0.00000 2.04882 R43 2.63789 0.00000 0.00000 0.00000 0.00000 2.63789 R44 2.63943 0.00000 0.00000 0.00000 0.00000 2.63943 R45 2.62049 0.00000 0.00000 0.00000 0.00000 2.62049 R46 2.04610 0.00000 0.00000 0.00000 0.00000 2.04610 R47 2.61997 -0.00000 0.00000 -0.00000 -0.00000 2.61997 R48 2.62934 -0.00000 0.00000 -0.00000 -0.00000 2.62934 R49 2.04877 -0.00000 0.00000 -0.00000 -0.00000 2.04877 R50 2.61846 -0.00000 0.00000 -0.00000 -0.00000 2.61846 R51 2.04931 -0.00000 0.00000 -0.00000 -0.00000 2.04931 A1 1.56409 -0.00000 0.00000 -0.00000 -0.00000 1.56409 A2 1.85758 -0.00000 0.00000 -0.00000 -0.00000 1.85758 A3 1.91338 0.00000 0.00000 0.00000 0.00000 1.91338 A4 2.11061 -0.00000 0.00000 -0.00000 -0.00000 2.11061 A5 2.25878 -0.00000 0.00000 -0.00000 -0.00000 2.25878 A6 1.78734 -0.00000 0.00000 -0.00000 -0.00000 1.78733 A7 1.78476 -0.00000 0.00000 0.00000 0.00000 1.78476 A8 1.96107 -0.00000 0.00000 -0.00000 -0.00000 1.96107 A9 2.01072 0.00000 0.00000 0.00000 0.00000 2.01072 A10 2.12132 -0.00000 0.00000 -0.00000 -0.00000 2.12132 A11 2.15113 -0.00000 0.00000 0.00000 0.00000 2.15113 A12 1.92858 -0.00000 0.00000 -0.00000 -0.00000 1.92858 A13 2.14607 0.00000 0.00000 0.00000 0.00000 2.14607 A14 2.20848 0.00000 0.00000 0.00000 0.00000 2.20848 A15 1.96939 -0.00000 0.00000 -0.00000 -0.00000 1.96939 A16 1.89858 0.00000 0.00000 0.00000 0.00000 1.89858 A17 1.85784 0.00000 0.00000 -0.00000 -0.00000 1.85784 A18 1.92835 0.00000 0.00000 0.00000 0.00000 1.92835 A19 1.91199 0.00000 0.00000 -0.00000 -0.00000 1.91199 A20 1.89515 -0.00000 0.00000 -0.00000 -0.00000 1.89515 A21 1.91794 -0.00000 0.00000 -0.00000 -0.00000 1.91794 A22 1.92584 -0.00000 0.00000 0.00000 0.00000 1.92584 A23 1.87165 -0.00000 0.00000 -0.00000 -0.00000 1.87164 A24 1.90699 0.00000 0.00000 0.00000 0.00000 1.90699 A25 1.91502 0.00000 0.00000 0.00000 0.00000 1.91502 A26 1.92623 0.00000 0.00000 0.00000 0.00000 1.92623 A27 1.94689 -0.00000 0.00000 -0.00000 -0.00000 1.94689 A28 1.92833 0.00000 0.00000 0.00000 0.00000 1.92833 A29 1.88421 0.00000 0.00000 -0.00000 -0.00000 1.88421 A30 1.91082 0.00000 0.00000 -0.00000 -0.00000 1.91082 A31 1.90224 0.00000 0.00000 0.00000 0.00000 1.90224 A32 1.89015 -0.00000 0.00000 -0.00000 -0.00000 1.89015 A33 1.92431 -0.00000 0.00000 -0.00000 -0.00000 1.92431 A34 1.92629 0.00000 0.00000 0.00000 0.00000 1.92629 A35 1.93095 0.00000 0.00000 0.00000 0.00000 1.93096 A36 1.89643 0.00000 0.00000 -0.00000 -0.00000 1.89643 A37 1.89567 0.00000 0.00000 -0.00000 -0.00000 1.89567 A38 1.88930 -0.00000 0.00000 -0.00000 -0.00000 1.88930 A39 1.98177 0.00000 0.00000 0.00000 0.00000 1.98177 A40 2.14274 0.00000 0.00000 -0.00000 -0.00000 2.14274 A41 2.15838 -0.00000 0.00000 -0.00000 -0.00000 2.15838 A42 1.92822 0.00000 0.00000 0.00000 0.00000 1.92822 A43 2.10590 -0.00000 0.00000 -0.00000 -0.00000 2.10590 A44 2.24879 0.00000 0.00000 0.00000 0.00000 2.24879 A45 1.98955 0.00000 0.00000 -0.00000 -0.00000 1.98955 A46 2.08860 -0.00000 0.00000 -0.00000 -0.00000 2.08860 A47 2.20493 0.00000 0.00000 0.00000 0.00000 2.20493 A48 2.11548 -0.00000 0.00000 -0.00000 -0.00000 2.11548 A49 2.09345 0.00000 0.00000 0.00000 0.00000 2.09345 A50 2.07426 -0.00000 0.00000 -0.00000 -0.00000 2.07426 A51 2.10897 0.00000 0.00000 0.00000 0.00000 2.10897 A52 2.09847 0.00000 0.00000 0.00000 0.00000 2.09847 A53 2.07560 -0.00000 0.00000 -0.00000 -0.00000 2.07560 A54 2.09063 -0.00000 0.00000 0.00000 0.00000 2.09063 A55 2.09951 0.00000 0.00000 -0.00000 -0.00000 2.09951 A56 2.09301 0.00000 0.00000 0.00000 0.00000 2.09301 A57 2.09417 0.00000 0.00000 0.00000 0.00000 2.09417 A58 2.09597 0.00000 0.00000 0.00000 0.00000 2.09597 A59 2.09304 -0.00000 0.00000 -0.00000 -0.00000 2.09304 A60 2.09057 0.00000 0.00000 0.00000 0.00000 2.09057 A61 2.09303 0.00000 0.00000 0.00000 0.00000 2.09303 A62 2.09958 -0.00000 0.00000 -0.00000 -0.00000 2.09958 A63 2.10886 0.00000 0.00000 0.00000 0.00000 2.10886 A64 2.08274 0.00000 0.00000 0.00000 0.00000 2.08274 A65 2.09156 -0.00000 0.00000 -0.00000 -0.00000 2.09156 A66 2.09976 -0.00000 0.00000 -0.00000 -0.00000 2.09976 A67 2.14152 0.00000 0.00000 0.00000 0.00000 2.14152 A68 2.04182 -0.00000 0.00000 -0.00000 -0.00000 2.04182 A69 2.09510 0.00000 0.00000 0.00000 0.00000 2.09510 A70 2.08655 -0.00000 0.00000 -0.00000 -0.00000 2.08655 A71 2.10154 0.00000 0.00000 0.00000 0.00000 2.10154 A72 2.07013 -0.00000 0.00000 -0.00000 -0.00000 2.07013 A73 2.07623 0.00000 0.00000 0.00000 0.00000 2.07623 A74 2.13682 0.00000 0.00000 -0.00000 -0.00000 2.13682 A75 2.06226 0.00000 0.00000 0.00000 0.00000 2.06226 A76 2.10090 -0.00000 0.00000 -0.00000 -0.00000 2.10090 A77 2.12003 -0.00000 0.00000 -0.00000 -0.00000 2.12003 A78 2.08259 0.00000 0.00000 0.00000 0.00000 2.08259 A79 2.11945 -0.00000 0.00000 -0.00000 -0.00000 2.11945 A80 2.08114 -0.00000 0.00000 0.00000 0.00000 2.08114 A81 2.08334 0.00000 0.00000 0.00000 0.00000 2.08334 A82 2.05206 -0.00000 0.00000 -0.00000 -0.00000 2.05206 A83 2.14778 -0.00000 0.00000 -0.00000 -0.00000 2.14778 A84 3.14103 0.00000 0.00000 -0.00000 -0.00000 3.14103 A85 3.14245 -0.00000 0.00000 -0.00000 -0.00000 3.14245 D1 0.00082 -0.00000 0.00000 -0.00000 -0.00000 0.00082 D2 3.11687 -0.00000 0.00000 -0.00000 -0.00000 3.11686 D3 0.00676 0.00000 0.00000 0.00000 0.00000 0.00676 D4 -3.11186 0.00000 0.00000 -0.00000 -0.00000 -3.11186 D5 1.27053 0.00000 0.00000 -0.00000 -0.00000 1.27053 D6 -0.83348 -0.00000 0.00000 -0.00000 -0.00000 -0.83348 D7 -2.93207 0.00000 0.00000 -0.00000 -0.00000 -2.93207 D8 0.00187 -0.00000 0.00000 -0.00000 -0.00000 0.00186 D9 3.11518 -0.00000 0.00000 -0.00000 -0.00000 3.11518 D10 -0.00285 0.00000 0.00000 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0.00106 0.00000 0.00000 0.00000 0.00000 0.00106 D121 3.13882 0.00000 0.00000 0.00000 0.00000 3.13882 D122 -0.00061 0.00000 0.00000 0.00000 0.00000 -0.00061 D123 -0.00349 0.00000 0.00000 0.00000 0.00000 -0.00349 D124 3.14026 0.00000 0.00000 0.00000 0.00000 3.14026 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000178 0.000006 NO RMS Displacement 0.000028 0.000004 NO Predicted change in Energy=-1.659087D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965006 7.977805 6.696180 2 9 0 -2.000555 10.814036 2.790445 3 9 0 2.384592 9.355873 -0.047430 4 8 0 1.084285 8.430107 4.473323 5 7 0 1.112235 11.209730 5.093614 6 7 0 2.117112 10.937275 5.953586 7 7 0 2.694601 12.634668 4.573017 8 7 0 -0.488045 7.380430 6.491699 9 7 0 3.764726 4.202471 11.976112 10 6 0 3.038857 11.816496 5.600996 11 6 0 1.474419 12.219244 4.280176 12 6 0 -0.110567 10.438700 5.111384 13 6 0 -0.054000 9.196426 4.179094 14 6 0 -1.351654 8.342117 4.377332 15 6 0 -1.365909 7.116379 3.454369 16 6 0 -1.473553 7.894172 5.808172 17 6 0 -2.183211 7.277920 8.052647 18 6 0 -0.863216 7.031636 7.771603 19 6 0 2.980869 4.684907 11.265097 20 6 0 0.124510 6.436284 8.682369 21 6 0 -0.109845 6.366557 10.063973 22 6 0 0.820458 5.791097 10.913778 23 6 0 2.016713 5.277023 10.391875 24 6 0 2.266431 5.348598 9.014411 25 6 0 1.326448 5.923443 8.173223 26 6 0 0.067773 9.647529 2.727445 27 6 0 1.184456 9.289982 1.969985 28 6 0 1.297013 9.716447 0.655300 29 6 0 0.330568 10.498859 0.042114 30 6 0 -0.788109 10.862856 0.785097 31 6 0 -0.898399 10.436320 2.098821 32 1 0 3.991818 11.872385 6.110066 33 1 0 0.826379 12.616672 3.511537 34 1 0 0.907644 7.989445 5.327673 35 1 0 -2.211413 8.975231 4.141369 36 1 0 -2.733405 7.070022 8.959113 37 1 0 -1.019841 6.780944 10.485377 38 1 0 0.631563 5.744506 11.980849 39 1 0 3.191771 4.951537 8.610888 40 1 0 1.515267 5.972368 7.106722 41 1 0 1.959305 8.679499 2.416378 42 1 0 0.452556 10.813419 -0.988215 43 1 0 -1.576566 11.472912 0.358251 44 1 0 -0.940310 11.089424 4.830623 45 1 0 -0.256494 10.114574 6.143209 46 1 0 -0.483927 6.497377 3.634077 47 1 0 -2.259254 6.513442 3.636411 48 1 0 -1.368449 7.423870 2.405821 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.922310 0.000000 3 F 8.717428 5.423034 0.000000 4 O 4.641382 4.246344 4.794273 0.000000 5 N 5.444029 3.892380 5.611240 2.848130 0.000000 6 N 5.927717 5.193826 6.211648 3.089304 1.350393 7 N 7.630553 5.341980 5.674075 4.503486 2.192111 8 N 2.556170 5.270353 7.410441 2.765481 4.379393 9 N 9.349873 12.701486 13.154006 9.019396 10.173798 10 C 7.209809 5.856603 6.195760 4.069352 2.082660 11 C 6.598134 4.033529 5.268348 3.814062 1.346097 12 C 4.088447 3.016570 5.831955 2.422651 1.445700 13 C 4.036672 2.886882 4.882177 1.403391 2.499969 14 C 2.848277 3.008267 5.879265 2.439416 3.847988 15 C 3.715979 3.810018 5.598588 2.961013 5.058047 16 C 1.737810 4.232023 7.163095 2.934550 4.264953 17 C 1.714949 6.342575 9.528587 4.981528 5.922413 18 C 2.543481 6.357046 8.779955 4.077637 5.341395 19 C 8.189727 11.584496 12.253438 7.984469 9.173457 20 C 3.983259 7.641687 9.478468 4.755267 6.053144 21 C 4.700010 8.732643 10.835068 6.077791 7.046578 22 C 6.074502 9.958744 11.631949 6.965159 7.957451 23 C 6.765347 10.226373 11.213896 6.770570 8.005415 24 C 6.297211 9.317507 9.909045 5.613791 7.145466 25 C 4.981831 7.997571 8.971086 4.475630 6.121659 26 C 5.266553 2.375434 3.626658 2.358708 3.021610 27 C 6.424699 3.624940 2.348326 2.648796 3.667112 28 C 7.594729 4.078909 1.344125 4.034505 4.686435 29 C 7.841754 3.617567 2.352329 4.948074 5.160813 30 C 6.928441 2.343892 3.609727 4.798660 4.721753 31 C 5.608107 1.354903 4.068389 3.687030 3.689119 32 H 7.994291 6.931705 6.843301 4.793950 3.124786 33 H 6.784956 3.429435 5.072187 4.303356 2.136391 34 H 4.107355 4.782621 5.739358 0.977393 3.235256 35 H 2.844261 2.291432 6.230103 3.356929 4.116600 36 H 2.449199 7.253080 10.608337 6.045402 6.846036 37 H 4.424270 8.742975 11.364878 6.579656 7.295958 38 H 6.771312 10.820893 12.680481 7.986260 8.805324 39 H 7.122522 9.757393 9.747625 5.801844 7.473999 40 H 4.925766 7.377872 7.961515 3.627811 5.625389 41 H 6.561853 4.514052 2.590116 2.249196 3.779840 42 H 8.875267 4.505111 2.596590 5.992300 6.130326 43 H 7.369727 2.555279 4.509679 5.768241 5.451842 44 H 4.154740 2.315661 6.152689 3.361341 2.072819 45 H 3.493937 3.843439 6.773106 2.724634 2.043143 46 H 4.209976 4.652464 5.472924 2.626607 5.185003 47 H 3.464770 4.390637 6.573842 3.943764 5.962005 48 H 4.611184 3.469975 4.882253 3.361991 5.264101 6 7 8 9 10 6 N 0.000000 7 N 2.262876 0.000000 8 N 4.441572 6.435651 0.000000 9 N 9.183847 11.271776 7.633103 0.000000 10 C 1.321727 1.358182 5.736817 9.957025 0.000000 11 C 2.203814 1.321808 5.670646 11.346435 2.086681 12 C 2.433194 3.602927 3.376503 10.051514 3.472307 13 C 3.300470 4.419444 2.972269 10.015774 4.295618 14 C 4.609962 5.902242 2.478146 10.052634 5.731077 15 C 5.742540 6.941947 3.172655 10.365055 6.789776 16 C 4.708981 6.432062 1.304747 8.894475 5.982423 17 C 6.024095 8.037141 2.306654 7.760794 7.340249 18 C 5.238469 7.367699 1.378609 6.862937 6.544661 19 C 8.249263 10.395412 6.487260 1.163064 9.107412 20 C 5.628112 7.868424 2.462858 5.393499 6.850909 21 C 6.538049 8.792311 3.732574 4.832375 7.715848 22 C 7.264157 9.515888 4.877801 3.510128 8.333809 23 C 7.193535 9.404977 5.090138 2.592299 8.170802 24 C 6.373716 8.543777 4.252006 3.511433 7.354029 25 C 5.539897 7.737821 2.871013 4.834140 6.654079 26 C 4.033759 4.385129 4.429253 11.351385 4.667874 27 C 4.410498 4.499249 5.185513 11.517948 4.796490 28 C 5.498620 5.081119 6.535057 12.831770 5.648375 29 C 6.191078 5.538900 7.210539 13.923298 6.322354 30 C 5.929513 5.442144 6.691983 13.795936 6.224788 31 C 4.919703 4.885082 5.366958 12.576426 5.447211 32 H 2.100819 2.150900 6.355508 9.658656 1.081856 33 H 3.232641 2.148794 6.166629 12.291529 3.146614 34 H 3.247197 5.033967 1.916718 8.167364 4.388974 35 H 5.086244 6.135696 3.322264 10.948820 6.145619 36 H 6.893210 8.925602 3.350540 7.716919 8.192983 37 H 6.903093 9.111485 4.073285 5.635858 8.104751 38 H 8.093183 10.325039 5.836141 3.492078 9.130534 39 H 6.636657 8.693796 4.891987 3.494869 7.497365 40 H 5.132469 7.224730 2.524708 5.648324 6.224336 41 H 4.199321 4.564550 4.928017 10.709427 4.598692 42 H 7.139656 6.266659 8.283675 14.924774 7.149323 43 H 6.725915 6.112020 7.453353 14.709296 6.993322 44 H 3.260678 3.958120 4.089053 10.982964 4.117752 45 H 2.519285 4.186327 2.765973 9.227455 3.748315 46 H 5.644308 6.975026 2.990954 9.638837 6.676211 47 H 6.640194 7.930152 3.470089 10.544170 7.749319 48 H 6.089318 6.953958 4.179881 11.327725 6.994902 11 12 13 14 15 11 C 0.000000 12 C 2.524565 0.000000 13 C 3.388763 1.554224 0.000000 14 C 4.798775 2.544560 1.566221 0.000000 15 C 5.898191 3.919107 2.563772 1.534438 0.000000 16 C 5.452666 2.969490 2.522874 1.504267 2.481318 17 C 7.212939 4.789302 4.818571 3.915603 4.673140 18 C 6.675768 4.387634 4.271682 3.671104 4.347228 19 C 10.383870 8.973923 8.931723 8.921168 9.263585 20 C 7.392170 5.369034 5.284859 4.934025 5.478673 21 C 8.379507 6.411745 6.530167 6.146772 6.769548 22 C 9.260314 7.492316 7.597165 7.345127 7.885389 23 C 9.265063 7.684518 7.632053 7.544231 7.934378 24 C 8.381291 6.840532 6.600793 6.599560 6.872628 25 C 7.403703 5.641579 5.345196 5.237461 5.562325 26 C 3.317129 2.518119 1.524994 2.537912 2.998430 27 C 3.741877 3.586785 2.534301 3.622929 3.665010 28 C 4.408537 4.728596 3.809564 4.770508 4.656854 29 C 4.714795 5.088784 4.354173 5.125965 5.095359 30 C 4.378859 4.399515 3.851639 4.424462 4.636265 31 C 3.683395 3.113876 2.564739 3.127737 3.616363 32 H 3.131471 4.458967 5.220925 6.634595 7.640521 33 H 1.081069 2.860235 3.594271 4.874961 5.921369 34 H 4.394279 2.661275 1.923745 2.476278 3.072548 35 H 4.912051 2.737923 2.169051 1.093480 2.154571 36 H 8.130973 5.747372 5.877873 4.951785 5.672248 37 H 8.619800 6.563974 6.821775 6.313127 7.047507 38 H 10.096188 8.353189 8.558805 8.276122 8.864130 39 H 8.632725 7.298008 6.942255 7.075432 7.214477 40 H 6.856711 5.154884 4.629055 4.613514 4.790576 41 H 4.029722 3.826515 2.725394 3.862851 3.818091 42 H 5.547657 6.136990 5.438046 6.176699 6.058999 43 H 5.024641 5.080455 4.701004 5.099556 5.348804 44 H 2.722205 1.091211 2.189402 2.814671 4.226144 45 H 3.300998 1.091336 2.177555 2.731171 4.177300 46 H 6.082132 4.225620 2.786888 2.169895 1.092406 47 H 6.849155 4.711693 3.515118 2.171810 1.093040 48 H 5.881388 4.241644 2.830941 2.174930 1.092708 16 17 18 19 20 16 C 0.000000 17 C 2.433321 0.000000 18 C 2.229695 1.371871 0.000000 19 C 7.740755 6.611451 5.699880 0.000000 20 C 3.597255 2.535839 1.469537 4.230437 0.000000 21 C 4.722832 3.029003 2.502969 3.717952 1.403073 22 C 5.979349 4.406670 3.774514 2.452440 2.424829 23 C 6.327856 5.207201 4.270654 1.429236 2.801202 24 C 5.545033 4.944349 3.764555 2.452855 2.425106 25 C 4.161399 3.763888 2.486768 3.718974 1.402459 26 C 3.865337 6.248180 5.757879 10.295885 6.765828 27 C 4.872881 7.237980 6.553766 10.527721 7.370425 28 C 6.127709 8.531068 7.906742 11.862528 8.750318 29 C 6.579261 8.992340 8.555218 12.914391 9.549920 30 C 5.874879 8.222856 7.968385 12.735881 9.099138 31 C 4.533499 6.861070 6.616160 11.495569 7.771083 32 H 6.766654 7.938118 7.054425 8.902595 7.150105 33 H 5.732908 7.627686 7.224647 11.299222 8.088715 34 H 2.431061 4.181524 3.166408 7.104312 3.778835 35 H 2.119283 4.263773 4.332874 9.803784 5.702935 36 H 3.492116 1.080562 2.215685 6.607516 2.940389 37 H 4.829221 2.742005 2.729825 4.583341 2.163138 38 H 6.866914 5.070018 4.648529 2.674751 3.408171 39 H 6.187048 5.883377 4.634019 2.675892 3.408471 40 H 3.783200 4.034598 2.687246 4.593216 2.152228 41 H 4.889327 7.133891 6.273795 9.762181 6.903704 42 H 7.643480 10.059037 9.631592 13.931787 10.620128 43 H 6.520708 8.784629 8.671308 13.631086 9.876853 44 H 3.383724 5.143327 5.012081 9.889183 6.133637 45 H 2.554147 3.924895 3.538967 8.136065 4.485790 46 H 2.767144 4.797977 4.189083 8.574516 5.085192 47 H 2.690779 4.482561 4.395141 9.433943 5.581217 48 H 3.436310 5.707170 5.403770 10.242327 6.526815 21 22 23 24 25 21 C 0.000000 22 C 1.385203 0.000000 23 C 2.411816 1.402741 0.000000 24 C 2.790073 2.427806 1.401745 0.000000 25 C 2.415414 2.790016 2.411793 1.386223 0.000000 26 C 8.038716 9.080454 9.035662 7.927222 6.716366 27 C 8.702543 9.610729 9.366148 8.144268 7.059313 28 C 10.085838 10.994174 10.725081 9.481172 8.420624 29 C 10.849310 11.857322 11.714445 10.524964 9.383024 30 C 10.333164 11.441172 11.461185 10.366237 9.135292 31 C 8.979334 10.111184 10.192693 9.150216 7.887608 32 H 7.922825 8.373484 8.107634 7.346562 6.837450 33 H 9.103563 10.068847 10.130469 9.229316 8.171946 34 H 5.108971 6.003741 5.850933 4.734175 3.541315 35 H 6.804337 8.074434 8.403727 7.546529 6.171362 36 H 2.932344 4.252800 5.275536 5.288168 4.291232 37 H 1.085076 2.133078 3.389864 3.874911 3.403885 38 H 2.147336 1.084662 2.159171 3.410175 3.874649 39 H 3.874843 3.410468 2.158384 1.084778 2.148391 40 H 3.397309 3.874184 3.395171 2.143039 1.084191 41 H 8.253289 9.046858 8.671141 7.397517 6.413861 42 H 11.926514 12.923487 12.751656 11.541531 10.421492 43 H 11.064681 12.224888 12.327786 11.278517 10.014883 44 H 7.098105 8.256958 8.570620 7.793867 6.557326 45 H 5.426005 6.527680 6.827924 6.109295 4.918561 46 H 6.442097 7.429287 7.308235 6.150785 4.920437 47 H 6.779018 7.935142 8.090051 7.124716 5.812746 48 H 7.832578 8.935469 8.935622 7.822568 6.540388 26 27 28 29 30 26 C 0.000000 27 C 1.395911 0.000000 28 C 2.410305 1.386701 0.000000 29 C 2.829280 2.430473 1.386428 0.000000 30 C 2.445868 2.787276 2.383030 1.391386 0.000000 31 C 1.396728 2.380961 2.724299 2.396730 1.385629 32 H 5.638283 5.629419 6.454806 7.218821 7.226490 33 H 3.163240 3.683947 4.097669 4.094857 3.621591 34 H 3.196218 3.611383 4.996520 5.879397 5.636228 35 H 2.765113 4.043006 5.001113 5.058359 4.105299 36 H 7.302316 8.314190 9.602143 10.032832 9.218693 37 H 8.341805 9.146917 10.517386 11.167284 10.526687 38 H 10.058675 10.634542 12.020283 12.854099 12.391846 39 H 8.150252 8.182482 9.464981 10.601092 10.584240 40 H 5.897466 6.123892 7.462346 8.473565 8.317773 41 H 2.147496 1.082750 2.148322 3.405875 3.869937 42 H 3.913246 3.406977 2.148860 1.084163 2.164793 43 H 3.413056 3.871190 3.380956 2.164689 1.084449 44 H 2.742015 3.991976 4.931937 4.989360 4.054723 45 H 3.462762 4.491334 5.717432 6.141308 5.436166 46 H 3.324126 3.653949 4.733632 5.438516 5.221745 47 H 4.007964 4.727079 5.638554 5.959001 5.404781 48 H 2.666615 3.192122 3.927457 4.234303 3.845798 31 32 33 34 35 31 C 0.000000 32 H 6.485877 0.000000 33 H 3.118423 4.162490 0.000000 34 H 4.435592 5.020109 4.971537 0.000000 35 H 2.833864 7.123858 4.783823 3.479599 0.000000 36 H 7.858932 8.741189 8.550641 5.223977 5.207010 37 H 9.149363 8.377520 9.278938 5.637161 6.817711 38 H 11.045741 9.127338 10.908431 7.027142 8.943017 39 H 9.445600 7.402183 9.505407 5.022512 8.084622 40 H 7.129637 6.475865 7.585954 2.757321 5.630155 41 H 3.369531 5.288569 4.240781 3.171404 4.523045 42 H 3.390734 8.002087 4.862020 6.933425 6.065336 43 H 2.136356 8.015601 4.126202 6.557514 4.577491 44 H 2.809101 5.155181 2.682101 3.643057 2.561364 45 H 4.107631 4.597734 3.789301 2.556656 3.021121 46 H 4.247831 7.419806 6.259208 2.651603 3.062893 47 H 4.427762 8.597275 6.840039 3.881777 2.513499 48 H 3.064319 7.889435 5.745004 3.746691 2.475770 36 37 38 39 40 36 H 0.000000 37 H 2.312866 0.000000 38 H 4.712843 2.457188 0.000000 39 H 6.302139 4.959648 4.305822 0.000000 40 H 4.763130 4.300683 4.958828 2.472909 0.000000 41 H 8.210927 8.808437 10.092383 7.334073 5.433696 42 H 11.095616 12.250393 13.925608 11.576172 9.491740 43 H 9.731317 11.175115 13.144400 11.548653 9.238900 44 H 6.034501 7.109541 9.064473 8.308921 6.115124 45 H 4.830497 5.527225 7.346032 6.681087 4.607099 46 H 5.808966 6.878076 8.454569 6.377227 4.041246 47 H 5.372687 6.965346 8.864409 7.543119 5.155854 48 H 6.703279 8.112590 9.924791 8.087700 5.702731 41 42 43 44 45 41 H 0.000000 42 H 4.291290 0.000000 43 H 4.953930 2.522942 0.000000 44 H 4.477062 5.989586 4.533651 0.000000 45 H 4.567107 7.200579 6.087151 1.772235 0.000000 46 H 3.494829 6.393028 6.056471 4.767275 4.408127 47 H 4.896582 6.872473 5.984040 4.909722 4.823198 48 H 3.556777 5.130749 4.542092 4.415797 4.737552 46 47 48 46 H 0.000000 47 H 1.775401 0.000000 48 H 1.774650 1.771091 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2295882 0.0722157 0.0655256 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2351719377 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-53453.chk" B after Tr= -0.000017 -0.000009 0.000014 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40649283. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 551. Iteration 1 A*A^-1 deviation from orthogonality is 2.06D-15 for 3015 2545. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 551. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 3642 725. Error on total polarization charges = 0.00935 SCF Done: E(RAPF) = -1794.20712089 A.U. after 4 cycles NFock= 4 Conv=0.36D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000076 0.000000290 -0.000000100 2 9 0.000000402 0.000000729 0.000000516 3 9 0.000000053 0.000000684 0.000000021 4 8 0.000000002 -0.000000041 0.000000047 5 7 0.000000216 0.000000100 0.000000412 6 7 0.000000496 -0.000000368 0.000000283 7 7 0.000000587 -0.000000156 0.000000729 8 7 -0.000000324 0.000000046 -0.000000216 9 7 -0.000000495 -0.000001636 -0.000000907 10 6 0.000000500 -0.000000378 0.000000592 11 6 0.000000564 -0.000000063 0.000000648 12 6 0.000000128 -0.000000047 0.000000351 13 6 0.000000030 0.000000470 -0.000000040 14 6 -0.000000040 0.000000528 0.000000019 15 6 -0.000000177 0.000000567 -0.000000224 16 6 0.000000131 0.000000117 -0.000000125 17 6 -0.000000136 -0.000000126 -0.000000079 18 6 -0.000000131 -0.000000294 -0.000000262 19 6 -0.000000297 -0.000001457 -0.000000671 20 6 -0.000000211 -0.000000568 -0.000000263 21 6 -0.000000164 -0.000000748 -0.000000370 22 6 -0.000000169 -0.000001067 -0.000000524 23 6 -0.000000449 -0.000001065 -0.000000665 24 6 -0.000000369 -0.000000920 -0.000000621 25 6 -0.000000244 -0.000000682 -0.000000469 26 6 0.000000017 0.000000553 0.000000122 27 6 -0.000000069 0.000000564 0.000000155 28 6 0.000000042 0.000000631 0.000000413 29 6 0.000000147 0.000001006 0.000000223 30 6 0.000000180 0.000001014 0.000000433 31 6 0.000000194 0.000000672 0.000000682 32 1 0.000000471 -0.000000605 0.000000495 33 1 0.000000518 0.000000280 0.000000704 34 1 -0.000000068 -0.000000054 -0.000000082 35 1 0.000000002 0.000000608 0.000000107 36 1 -0.000000084 -0.000000205 -0.000000134 37 1 -0.000000132 -0.000000678 -0.000000282 38 1 -0.000000210 -0.000001210 -0.000000515 39 1 -0.000000438 -0.000000976 -0.000000701 40 1 -0.000000342 -0.000000454 -0.000000513 41 1 -0.000000080 0.000000357 -0.000000082 42 1 0.000000157 0.000001150 0.000000362 43 1 0.000000255 0.000001203 0.000000569 44 1 0.000000347 0.000000335 0.000000403 45 1 0.000000237 -0.000000059 0.000000315 46 1 -0.000000383 0.000000456 -0.000000356 47 1 -0.000000357 0.000000699 -0.000000277 48 1 -0.000000234 0.000000799 -0.000000124 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001636 RMS 0.000000501 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000437 RMS 0.000000063 Search for a local minimum. Step number 246 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 246 DE= -5.00D-12 DEPred=-1.66D-11 R= 3.02D-01 Trust test= 3.02D-01 RLast= 8.22D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 0 0 ITU= -1 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 -1 ITU= 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 ITU= -1 -1 0 0 -1 0 -1 -1 -1 0 -1 0 0 0 -1 -1 0 -1 -1 0 ITU= 0 -1 0 0 -1 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 0 Eigenvalues --- 0.00222 0.00286 0.00302 0.00402 0.00504 Eigenvalues --- 0.00813 0.00948 0.01268 0.01473 0.01637 Eigenvalues --- 0.01795 0.01929 0.02049 0.02068 0.02079 Eigenvalues --- 0.02129 0.02143 0.02154 0.02175 0.02186 Eigenvalues --- 0.02195 0.02202 0.02213 0.02229 0.02234 Eigenvalues --- 0.02255 0.02268 0.02290 0.02305 0.02413 Eigenvalues --- 0.02476 0.02502 0.03123 0.04586 0.04694 Eigenvalues --- 0.04884 0.05088 0.05497 0.05563 0.05582 Eigenvalues --- 0.05801 0.06104 0.06284 0.06627 0.07318 Eigenvalues --- 0.07400 0.08459 0.08638 0.09900 0.12600 Eigenvalues --- 0.15078 0.15507 0.15784 0.15944 0.15959 Eigenvalues --- 0.15994 0.16001 0.16002 0.16011 0.16021 Eigenvalues --- 0.16026 0.16121 0.16191 0.16967 0.18637 Eigenvalues --- 0.19119 0.19349 0.20690 0.21998 0.22062 Eigenvalues --- 0.22355 0.22818 0.23015 0.23409 0.23760 Eigenvalues --- 0.23982 0.24477 0.24678 0.24852 0.24981 Eigenvalues --- 0.25087 0.25173 0.25808 0.26404 0.26583 Eigenvalues --- 0.27226 0.28521 0.29405 0.30088 0.31096 Eigenvalues --- 0.32188 0.33623 0.34445 0.34502 0.34532 Eigenvalues --- 0.34671 0.34741 0.34816 0.34997 0.35354 Eigenvalues --- 0.35415 0.35439 0.35466 0.35496 0.35577 Eigenvalues --- 0.35686 0.35982 0.36126 0.36543 0.37110 Eigenvalues --- 0.39627 0.40892 0.41299 0.42137 0.42340 Eigenvalues --- 0.42872 0.44216 0.45320 0.45568 0.46570 Eigenvalues --- 0.46785 0.46879 0.47225 0.47366 0.47549 Eigenvalues --- 0.47935 0.48504 0.49181 0.51298 0.51475 Eigenvalues --- 0.52637 0.53756 0.54057 0.56218 0.59269 Eigenvalues --- 0.65091 0.67583 1.26679 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 246 245 244 243 242 241 240 239 238 237 RFO step: Lambda=-4.36549974D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.21648122D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001659 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28399 0.00000 0.00000 0.00000 0.00000 3.28399 R2 3.24078 0.00000 0.00000 0.00000 0.00000 3.24078 R3 2.56040 -0.00000 0.00000 -0.00000 -0.00000 2.56039 R4 2.54003 0.00000 0.00000 0.00000 0.00000 2.54003 R5 2.65202 0.00000 0.00000 0.00000 0.00000 2.65202 R6 1.84701 0.00000 0.00000 0.00000 0.00000 1.84701 R7 2.55187 0.00000 0.00000 0.00000 0.00000 2.55187 R8 2.54375 -0.00000 0.00000 -0.00000 -0.00000 2.54375 R9 2.73198 0.00000 0.00000 0.00000 0.00000 2.73198 R10 2.49770 -0.00000 0.00000 -0.00000 -0.00000 2.49770 R11 2.56659 -0.00000 0.00000 -0.00000 -0.00000 2.56659 R12 2.49785 0.00000 0.00000 0.00000 0.00000 2.49785 R13 2.46561 -0.00000 0.00000 -0.00000 -0.00000 2.46561 R14 2.60519 0.00000 0.00000 -0.00000 -0.00000 2.60519 R15 2.19787 -0.00000 0.00000 -0.00000 -0.00000 2.19787 R16 2.04441 -0.00000 0.00000 -0.00000 -0.00000 2.04441 R17 2.04293 0.00000 0.00000 0.00000 0.00000 2.04293 R18 2.93706 -0.00000 0.00000 -0.00000 -0.00000 2.93706 R19 2.06209 0.00000 0.00000 0.00000 0.00000 2.06209 R20 2.06233 0.00000 0.00000 0.00000 0.00000 2.06233 R21 2.95973 -0.00000 0.00000 -0.00000 -0.00000 2.95973 R22 2.88182 -0.00000 0.00000 -0.00000 -0.00000 2.88182 R23 2.89967 -0.00000 0.00000 -0.00000 -0.00000 2.89967 R24 2.84265 0.00000 0.00000 -0.00000 -0.00000 2.84265 R25 2.06638 0.00000 0.00000 0.00000 0.00000 2.06638 R26 2.06435 -0.00000 0.00000 -0.00000 -0.00000 2.06435 R27 2.06555 0.00000 0.00000 0.00000 0.00000 2.06555 R28 2.06492 -0.00000 0.00000 -0.00000 -0.00000 2.06492 R29 2.59246 0.00000 0.00000 -0.00000 -0.00000 2.59246 R30 2.04197 0.00000 0.00000 0.00000 0.00000 2.04197 R31 2.77702 0.00000 0.00000 0.00000 0.00000 2.77702 R32 2.70086 0.00000 0.00000 0.00000 0.00000 2.70086 R33 2.65142 -0.00000 0.00000 -0.00000 -0.00000 2.65142 R34 2.65026 0.00000 0.00000 0.00000 0.00000 2.65026 R35 2.61765 0.00000 0.00000 0.00000 0.00000 2.61765 R36 2.05050 0.00000 0.00000 0.00000 0.00000 2.05050 R37 2.65080 -0.00000 0.00000 -0.00000 -0.00000 2.65080 R38 2.04971 -0.00000 0.00000 -0.00000 -0.00000 2.04971 R39 2.64891 -0.00000 0.00000 0.00000 0.00000 2.64891 R40 2.61958 -0.00000 0.00000 -0.00000 -0.00000 2.61958 R41 2.04993 -0.00000 0.00000 -0.00000 -0.00000 2.04993 R42 2.04882 0.00000 0.00000 0.00000 0.00000 2.04882 R43 2.63789 -0.00000 0.00000 -0.00000 -0.00000 2.63789 R44 2.63943 -0.00000 0.00000 -0.00000 -0.00000 2.63943 R45 2.62049 -0.00000 0.00000 -0.00000 -0.00000 2.62049 R46 2.04610 -0.00000 0.00000 -0.00000 -0.00000 2.04610 R47 2.61997 0.00000 0.00000 0.00000 0.00000 2.61997 R48 2.62934 0.00000 0.00000 0.00000 0.00000 2.62934 R49 2.04877 0.00000 0.00000 0.00000 0.00000 2.04877 R50 2.61846 0.00000 0.00000 0.00000 0.00000 2.61846 R51 2.04931 0.00000 0.00000 0.00000 0.00000 2.04931 A1 1.56409 0.00000 0.00000 0.00000 0.00000 1.56409 A2 1.85758 0.00000 0.00000 0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000107 0.000006 NO RMS Displacement 0.000017 0.000004 NO Predicted change in Energy=-7.241572D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965001 7.977810 6.696178 2 9 0 -2.000556 10.814029 2.790447 3 9 0 2.384593 9.355882 -0.047434 4 8 0 1.084290 8.430111 4.473324 5 7 0 1.112229 11.209734 5.093616 6 7 0 2.117104 10.937282 5.953591 7 7 0 2.694592 12.634679 4.573027 8 7 0 -0.488042 7.380427 6.491697 9 7 0 3.764718 4.202455 11.976112 10 6 0 3.038847 11.816507 5.601007 11 6 0 1.474413 12.219251 4.280180 12 6 0 -0.110571 10.438700 5.111381 13 6 0 -0.053996 9.196426 4.179092 14 6 0 -1.351648 8.342114 4.377330 15 6 0 -1.365898 7.116375 3.454367 16 6 0 -1.473548 7.894169 5.808170 17 6 0 -2.183207 7.277925 8.052647 18 6 0 -0.863212 7.031637 7.771602 19 6 0 2.980864 4.684895 11.265097 20 6 0 0.124512 6.436284 8.682369 21 6 0 -0.109832 6.366583 10.063976 22 6 0 0.820469 5.791120 10.913782 23 6 0 2.016710 5.277015 10.391875 24 6 0 2.266417 5.348565 9.014408 25 6 0 1.326436 5.923413 8.173219 26 6 0 0.067775 9.647529 2.727444 27 6 0 1.184458 9.289986 1.969983 28 6 0 1.297013 9.716451 0.655297 29 6 0 0.330564 10.498860 0.042113 30 6 0 -0.788113 10.862853 0.785097 31 6 0 -0.898400 10.436317 2.098821 32 1 0 3.991806 11.872401 6.110082 33 1 0 0.826375 12.616677 3.511539 34 1 0 0.907649 7.989448 5.327673 35 1 0 -2.211409 8.975224 4.141363 36 1 0 -2.733399 7.070030 8.959114 37 1 0 -1.019815 6.780994 10.485381 38 1 0 0.631584 5.744549 11.980855 39 1 0 3.191746 4.951481 8.610882 40 1 0 1.515246 5.972320 7.106716 41 1 0 1.959311 8.679506 2.416375 42 1 0 0.452550 10.813420 -0.988217 43 1 0 -1.576573 11.472906 0.358252 44 1 0 -0.940314 11.089423 4.830615 45 1 0 -0.256501 10.114575 6.143205 46 1 0 -0.483916 6.497374 3.634079 47 1 0 -2.259243 6.513437 3.636407 48 1 0 -1.368435 7.423864 2.405819 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.922299 0.000000 3 F 8.717427 5.423033 0.000000 4 O 4.641380 4.246341 4.794277 0.000000 5 N 5.444020 3.892377 5.611245 2.848131 0.000000 6 N 5.927707 5.193823 6.211656 3.089305 1.350393 7 N 7.630544 5.341982 5.674088 4.503489 2.192111 8 N 2.556170 5.270349 7.410444 2.765482 4.379394 9 N 9.349873 12.701485 13.154018 9.019400 10.173810 10 C 7.209798 5.856602 6.195774 4.069354 2.082660 11 C 6.598126 4.033530 5.268354 3.814064 1.346097 12 C 4.088439 3.016563 5.831956 2.422652 1.445700 13 C 4.036669 2.886879 4.882178 1.403391 2.499969 14 C 2.848277 3.008262 5.879264 2.439416 3.847987 15 C 3.715984 3.810017 5.598588 2.961013 5.058048 16 C 1.737811 4.232017 7.163096 2.934549 4.264951 17 C 1.714949 6.342566 9.528589 4.981527 5.922406 18 C 2.543481 6.357039 8.779959 4.077637 5.341393 19 C 8.189726 11.584495 12.253449 7.984473 9.173467 20 C 3.983259 7.641682 9.478474 4.755268 6.053145 21 C 4.700011 8.732630 10.835066 6.077784 7.046561 22 C 6.074502 9.958733 11.631950 6.965154 7.957439 23 C 6.765346 10.226371 11.213905 6.770573 8.005423 24 C 6.297210 9.317513 9.909063 5.613803 7.145493 25 C 4.981830 7.997577 8.971102 4.475644 6.121685 26 C 5.266549 2.375433 3.626658 2.358709 3.021612 27 C 6.424697 3.624939 2.348326 2.648799 3.667115 28 C 7.594726 4.078909 1.344125 4.034508 4.686439 29 C 7.841749 3.617567 2.352329 4.948077 5.160817 30 C 6.928434 2.343893 3.609727 4.798661 4.721755 31 C 5.608100 1.354903 4.068389 3.687030 3.689119 32 H 7.994279 6.931704 6.843318 4.793953 3.124786 33 H 6.784950 3.429438 5.072190 4.303357 2.136391 34 H 4.107354 4.782618 5.739362 0.977393 3.235256 35 H 2.844260 2.291427 6.230101 3.356930 4.116599 36 H 2.449200 7.253071 10.608339 6.045401 6.846027 37 H 4.424271 8.742953 11.364868 6.579641 7.295923 38 H 6.771314 10.820877 12.680477 7.986251 8.805302 39 H 7.122520 9.757405 9.747650 5.801864 7.474041 40 H 4.925763 7.377885 7.961539 3.627838 5.625434 41 H 6.561855 4.514052 2.590116 2.249200 3.779844 42 H 8.875262 4.505112 2.596590 5.992303 6.130329 43 H 7.369717 2.555280 4.509679 5.768242 5.451842 44 H 4.154735 2.315651 6.152684 3.361341 2.072819 45 H 3.493926 3.843429 6.773109 2.724636 2.043143 46 H 4.209979 4.652464 5.472928 2.626609 5.185005 47 H 3.464777 4.390634 6.573841 3.943765 5.962004 48 H 4.611188 3.469976 4.882249 3.361989 5.264101 6 7 8 9 10 6 N 0.000000 7 N 2.262875 0.000000 8 N 4.441572 6.435652 0.000000 9 N 9.183860 11.271789 7.633104 0.000000 10 C 1.321727 1.358182 5.736818 9.957040 0.000000 11 C 2.203814 1.321808 5.670648 11.346447 2.086681 12 C 2.433195 3.602927 3.376506 10.051524 3.472307 13 C 3.300470 4.419447 2.972270 10.015779 4.295620 14 C 4.609961 5.902243 2.478146 10.052635 5.731077 15 C 5.742539 6.941950 3.172653 10.365051 6.789778 16 C 4.708977 6.432061 1.304747 8.894475 5.982421 17 C 6.024086 8.037132 2.306655 7.760792 7.340239 18 C 5.238465 7.367695 1.378609 6.862937 6.544657 19 C 8.249274 10.395423 6.487260 1.163064 9.107424 20 C 5.628112 7.868425 2.462858 5.393499 6.850908 21 C 6.538027 8.792289 3.732572 4.832375 7.715824 22 C 7.264141 9.515872 4.877800 3.510128 8.333791 23 C 7.193544 9.404985 5.090139 2.592299 8.170810 24 C 6.373747 8.543808 4.252008 3.511433 7.354062 25 C 5.539926 7.737850 2.871016 4.834140 6.654110 26 C 4.033762 4.385135 4.429254 11.351391 4.667879 27 C 4.410504 4.499258 5.185515 11.517956 4.796499 28 C 5.498626 5.081131 6.535059 12.831779 5.648386 29 C 6.191084 5.538912 7.210540 13.923306 6.322365 30 C 5.929516 5.442153 6.691982 13.795941 6.224795 31 C 4.919704 4.885088 5.366956 12.576429 5.447215 32 H 2.100819 2.150900 6.355509 9.658671 1.081856 33 H 3.232641 2.148794 6.166632 12.291541 3.146614 34 H 3.247196 5.033968 1.916719 8.167367 4.388975 35 H 5.086243 6.135698 3.322265 10.948822 6.145619 36 H 6.893199 8.925591 3.350540 7.716916 8.192970 37 H 6.903052 9.111443 4.073281 5.635858 8.104705 38 H 8.093155 10.325009 5.836138 3.492077 9.130501 39 H 6.636707 8.693847 4.891990 3.494868 7.497421 40 H 5.132522 7.224782 2.524713 5.648324 6.224391 41 H 4.199327 4.564558 4.928022 10.709437 4.598702 42 H 7.139663 6.266672 8.283675 14.924783 7.149335 43 H 6.725917 6.112029 7.453351 14.709300 6.993328 44 H 3.260679 3.958119 4.089058 10.982976 4.117751 45 H 2.519286 4.186327 2.765976 9.227468 3.748316 46 H 5.644310 6.975031 2.990951 9.638831 6.676215 47 H 6.640193 7.930155 3.470088 10.544165 7.749321 48 H 6.089317 6.953961 4.179879 11.327720 6.994904 11 12 13 14 15 11 C 0.000000 12 C 2.524565 0.000000 13 C 3.388764 1.554223 0.000000 14 C 4.798776 2.544559 1.566221 0.000000 15 C 5.898193 3.919106 2.563772 1.534438 0.000000 16 C 5.452665 2.969488 2.522874 1.504266 2.481318 17 C 7.212932 4.789297 4.818570 3.915603 4.673143 18 C 6.675766 4.387633 4.271682 3.671104 4.347228 19 C 10.383880 8.973932 8.931728 8.921169 9.263581 20 C 7.392172 5.369037 5.284861 4.934025 5.478672 21 C 8.379489 6.411734 6.530160 6.146769 6.769550 22 C 9.260301 7.492309 7.597160 7.345126 7.885389 23 C 9.265070 7.684526 7.632056 7.544231 7.934374 24 C 8.381319 6.840553 6.600805 6.599562 6.872621 25 C 7.403730 5.641601 5.345209 5.237464 5.562318 26 C 3.317133 2.518117 1.524993 2.537911 2.998430 27 C 3.741882 3.586785 2.534302 3.622929 3.665010 28 C 4.408543 4.728596 3.809564 4.770506 4.656854 29 C 4.714802 5.088782 4.354173 5.125963 5.095358 30 C 4.378864 4.399512 3.851637 4.424458 4.636264 31 C 3.683399 3.113872 2.564737 3.127734 3.616362 32 H 3.131471 4.458968 5.220927 6.634595 7.640523 33 H 1.081069 2.860235 3.594273 4.874963 5.921372 34 H 4.394280 2.661277 1.923746 2.476277 3.072548 35 H 4.912053 2.737922 2.169051 1.093480 2.154570 36 H 8.130964 5.747366 5.877871 4.951786 5.672252 37 H 8.619764 6.563948 6.821759 6.313122 7.047511 38 H 10.096163 8.353174 8.558796 8.276120 8.864132 39 H 8.632769 7.298040 6.942274 7.075436 7.214467 40 H 6.856757 5.154920 4.629078 4.613518 4.790564 41 H 4.029726 3.826518 2.725396 3.862852 3.818092 42 H 5.547664 6.136988 5.438046 6.176696 6.058998 43 H 5.024646 5.080451 4.701002 5.099552 5.348802 44 H 2.722204 1.091212 2.189401 2.814671 4.226144 45 H 3.300998 1.091336 2.177555 2.731169 4.177298 46 H 6.082136 4.225620 2.786890 2.169896 1.092406 47 H 6.849157 4.711692 3.515118 2.171809 1.093040 48 H 5.881390 4.241642 2.830940 2.174930 1.092708 16 17 18 19 20 16 C 0.000000 17 C 2.433321 0.000000 18 C 2.229695 1.371871 0.000000 19 C 7.740755 6.611449 5.699879 0.000000 20 C 3.597256 2.535838 1.469538 4.230436 0.000000 21 C 4.722830 3.029005 2.502969 3.717952 1.403073 22 C 5.979348 4.406671 3.774514 2.452440 2.424829 23 C 6.327855 5.207200 4.270653 1.429236 2.801201 24 C 5.545034 4.944347 3.764555 2.452855 2.425106 25 C 4.161400 3.763885 2.486768 3.718974 1.402459 26 C 3.865336 6.248178 5.757878 10.295890 6.765829 27 C 4.872882 7.237980 6.553768 10.527729 7.370429 28 C 6.127708 8.531068 7.906743 11.862536 8.750322 29 C 6.579259 8.992337 8.555217 12.914397 9.549922 30 C 5.874876 8.222851 7.968382 12.735885 9.099138 31 C 4.533495 6.861065 6.616157 11.495571 7.771082 32 H 6.766651 7.938107 7.054420 8.902607 7.150104 33 H 5.732908 7.627681 7.224646 11.299232 8.088718 34 H 2.431060 4.181523 3.166408 7.104315 3.778836 35 H 2.119283 4.263773 4.332874 9.803785 5.702936 36 H 3.492117 1.080562 2.215685 6.607513 2.940388 37 H 4.829217 2.742009 2.729825 4.583342 2.163138 38 H 6.866913 5.070020 4.648529 2.674750 3.408171 39 H 6.187050 5.883374 4.634019 2.675892 3.408471 40 H 3.783202 4.034593 2.687245 4.593216 2.152228 41 H 4.889330 7.133894 6.273800 9.762191 6.903710 42 H 7.643478 10.059034 9.631591 13.931795 10.620130 43 H 6.520703 8.784622 8.671304 13.631089 9.876851 44 H 3.383725 5.143325 5.012083 9.889195 6.133642 45 H 2.554145 3.924888 3.538967 8.136076 4.485795 46 H 2.767143 4.797979 4.189082 8.574510 5.085190 47 H 2.690779 4.482567 4.395142 9.433939 5.581216 48 H 3.436310 5.707173 5.403770 10.242323 6.526813 21 22 23 24 25 21 C 0.000000 22 C 1.385203 0.000000 23 C 2.411816 1.402741 0.000000 24 C 2.790074 2.427806 1.401745 0.000000 25 C 2.415414 2.790016 2.411793 1.386223 0.000000 26 C 8.038709 9.080450 9.035665 7.927234 6.716378 27 C 8.702539 9.610727 9.366154 8.144283 7.059327 28 C 10.085834 10.994172 10.725088 9.481187 8.420638 29 C 10.849304 11.857319 11.714450 10.524977 9.383036 30 C 10.333156 11.441166 11.461187 10.366247 9.135301 31 C 8.979324 10.111177 10.192694 9.150225 7.887617 32 H 7.922798 8.373463 8.107642 7.346598 6.837483 33 H 9.103548 10.068836 10.130477 9.229341 8.171970 34 H 5.108964 6.003737 5.850936 4.734187 3.541329 35 H 6.804335 8.074432 8.403728 7.546532 6.171366 36 H 2.932348 4.252801 5.275533 5.288162 4.291226 37 H 1.085076 2.133079 3.389864 3.874911 3.403885 38 H 2.147336 1.084662 2.159171 3.410175 3.874649 39 H 3.874844 3.410468 2.158383 1.084778 2.148391 40 H 3.397309 3.874184 3.395171 2.143039 1.084191 41 H 8.253288 9.046859 8.671150 7.397535 6.413878 42 H 11.926508 12.923484 12.751662 11.541545 10.421505 43 H 11.064671 12.224881 12.327787 11.278526 10.014891 44 H 7.098097 8.256954 8.570629 7.793888 6.557348 45 H 5.425993 6.527675 6.827933 6.109319 4.918586 46 H 6.442098 7.429286 7.308230 6.150775 4.920427 47 H 6.779025 7.935147 8.090048 7.124705 5.812735 48 H 7.832579 8.935468 8.935618 7.822562 6.540382 26 27 28 29 30 26 C 0.000000 27 C 1.395910 0.000000 28 C 2.410304 1.386701 0.000000 29 C 2.829280 2.430473 1.386428 0.000000 30 C 2.445868 2.787276 2.383030 1.391386 0.000000 31 C 1.396727 2.380961 2.724299 2.396730 1.385629 32 H 5.638289 5.629430 6.454820 7.218834 7.226499 33 H 3.163244 3.683950 4.097673 4.094862 3.621596 34 H 3.196219 3.611386 4.996523 5.879399 5.636228 35 H 2.765112 4.043004 5.001109 5.058354 4.105294 36 H 7.302314 8.314190 9.602142 10.032829 9.218688 37 H 8.341790 9.146905 10.517374 11.167270 10.526670 38 H 10.058666 10.634536 12.020277 12.854091 12.391835 39 H 8.150271 8.182504 9.465004 10.601113 10.584258 40 H 5.897487 6.123916 7.462368 8.473586 8.317791 41 H 2.147496 1.082750 2.148322 3.405875 3.869937 42 H 3.913246 3.406977 2.148860 1.084163 2.164793 43 H 3.413056 3.871190 3.380956 2.164690 1.084449 44 H 2.742011 3.991972 4.931932 4.989353 4.054715 45 H 3.462761 4.491336 5.717433 6.141307 5.436162 46 H 3.324128 3.653952 4.733635 5.438519 5.221747 47 H 4.007963 4.727079 5.638552 5.958997 5.404777 48 H 2.666614 3.192120 3.927454 4.234301 3.845797 31 32 33 34 35 31 C 0.000000 32 H 6.485882 0.000000 33 H 3.118427 4.162490 0.000000 34 H 4.435591 5.020111 4.971539 0.000000 35 H 2.833860 7.123858 4.783825 3.479599 0.000000 36 H 7.858927 8.741174 8.550635 5.223976 5.207011 37 H 9.149345 8.377470 9.278906 5.637147 6.817705 38 H 11.045729 9.127302 10.908410 7.027134 8.943014 39 H 9.445616 7.402245 9.505447 5.022530 8.084627 40 H 7.129654 6.475923 7.585995 2.757349 5.630160 41 H 3.369531 5.288581 4.240783 3.171409 4.523045 42 H 3.390734 8.002101 4.862025 6.933427 6.065331 43 H 2.136356 8.015608 4.126207 6.557514 4.577484 44 H 2.809093 5.155181 2.682099 3.643059 2.561364 45 H 4.107626 4.597734 3.789301 2.556659 3.021118 46 H 4.247833 7.419811 6.259213 2.651604 3.062893 47 H 4.427759 8.597277 6.840042 3.881778 2.513497 48 H 3.064319 7.889438 5.745007 3.746689 2.475770 36 37 38 39 40 36 H 0.000000 37 H 2.312878 0.000000 38 H 4.712848 2.457190 0.000000 39 H 6.302132 4.959649 4.305822 0.000000 40 H 4.763122 4.300683 4.958828 2.472910 0.000000 41 H 8.210930 8.808428 10.092379 7.334098 5.433723 42 H 11.095614 12.250379 13.925600 11.576193 9.491760 43 H 9.731310 11.175096 13.144388 11.548669 9.238915 44 H 6.034499 7.109519 9.064462 8.308952 6.115158 45 H 4.830489 5.527197 7.346018 6.681122 4.607138 46 H 5.808968 6.878080 8.454571 6.377214 4.041230 47 H 5.372693 6.965359 8.864417 7.543103 5.155833 48 H 6.703283 8.112592 9.924792 8.087692 5.702721 41 42 43 44 45 41 H 0.000000 42 H 4.291289 0.000000 43 H 4.953930 2.522943 0.000000 44 H 4.477061 5.989579 4.533642 0.000000 45 H 4.567112 7.200578 6.087145 1.772236 0.000000 46 H 3.494833 6.393031 6.056473 4.767275 4.408127 47 H 4.896584 6.872469 5.984035 4.909721 4.823195 48 H 3.556774 5.130746 4.542091 4.415795 4.737550 46 47 48 46 H 0.000000 47 H 1.775401 0.000000 48 H 1.774650 1.771091 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2295883 0.0722156 0.0655257 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2349624733 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-53453.chk" B after Tr= 0.000008 0.000005 -0.000008 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40649283. Iteration 1 A*A^-1 deviation from unit magnitude is 4.33D-15 for 1263. Iteration 1 A*A^-1 deviation from orthogonality is 4.88D-15 for 2421 615. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 1263. Iteration 1 A^-1*A deviation from orthogonality is 2.42D-15 for 3053 2483. Error on total polarization charges = 0.00935 SCF Done: E(RAPF) = -1794.20712089 A.U. after 4 cycles NFock= 4 Conv=0.24D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000022 0.000000205 0.000000036 2 9 0.000000119 0.000000883 0.000000422 3 9 -0.000000090 0.000000705 0.000000148 4 8 -0.000000061 0.000000168 -0.000000136 5 7 0.000000474 -0.000000140 0.000000477 6 7 0.000000264 -0.000000327 0.000000443 7 7 0.000000537 -0.000000196 0.000000641 8 7 -0.000000036 -0.000000126 -0.000000235 9 7 -0.000000423 -0.000001648 -0.000000850 10 6 0.000000463 -0.000000417 0.000000475 11 6 0.000000461 0.000000123 0.000000638 12 6 0.000000339 0.000000237 0.000000382 13 6 0.000000061 0.000000189 0.000000244 14 6 -0.000000097 0.000000363 0.000000022 15 6 -0.000000291 0.000000611 -0.000000186 16 6 -0.000000173 0.000000254 -0.000000020 17 6 -0.000000136 -0.000000089 -0.000000175 18 6 -0.000000179 -0.000000183 -0.000000243 19 6 -0.000000463 -0.000001394 -0.000000815 20 6 -0.000000203 -0.000000551 -0.000000411 21 6 -0.000000211 -0.000000769 -0.000000345 22 6 -0.000000278 -0.000001045 -0.000000495 23 6 -0.000000245 -0.000001160 -0.000000589 24 6 -0.000000343 -0.000000905 -0.000000596 25 6 -0.000000307 -0.000000602 -0.000000523 26 6 0.000000159 0.000000498 0.000000298 27 6 0.000000055 0.000000467 0.000000106 28 6 0.000000060 0.000000782 0.000000031 29 6 0.000000116 0.000000950 0.000000453 30 6 0.000000231 0.000000983 0.000000450 31 6 0.000000219 0.000000846 0.000000149 32 1 0.000000509 -0.000000656 0.000000505 33 1 0.000000533 0.000000274 0.000000721 34 1 -0.000000075 -0.000000073 -0.000000116 35 1 0.000000042 0.000000565 0.000000190 36 1 -0.000000126 -0.000000185 -0.000000215 37 1 -0.000000108 -0.000000726 -0.000000276 38 1 -0.000000237 -0.000001211 -0.000000499 39 1 -0.000000412 -0.000000959 -0.000000726 40 1 -0.000000306 -0.000000458 -0.000000480 41 1 -0.000000028 0.000000275 0.000000036 42 1 0.000000155 0.000001126 0.000000442 43 1 0.000000308 0.000001171 0.000000585 44 1 0.000000360 0.000000259 0.000000553 45 1 0.000000252 -0.000000023 0.000000289 46 1 -0.000000311 0.000000433 -0.000000336 47 1 -0.000000317 0.000000694 -0.000000301 48 1 -0.000000239 0.000000780 -0.000000168 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001648 RMS 0.000000498 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000397 RMS 0.000000053 Search for a local minimum. Step number 247 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 247 DE= -3.73D-11 DEPred=-7.24D-12 R= 5.15D+00 Trust test= 5.15D+00 RLast= 4.94D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 0 ITU= 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 ITU= -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 ITU= -1 -1 -1 0 0 -1 0 -1 -1 -1 0 -1 0 0 0 -1 -1 0 -1 -1 ITU= 0 0 -1 0 0 -1 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 Eigenvalues --- 0.00222 0.00286 0.00302 0.00402 0.00504 Eigenvalues --- 0.00813 0.00948 0.01268 0.01473 0.01637 Eigenvalues --- 0.01795 0.01929 0.02049 0.02068 0.02079 Eigenvalues --- 0.02129 0.02143 0.02154 0.02175 0.02186 Eigenvalues --- 0.02195 0.02202 0.02213 0.02229 0.02234 Eigenvalues --- 0.02255 0.02268 0.02290 0.02305 0.02413 Eigenvalues --- 0.02476 0.02502 0.03123 0.04586 0.04694 Eigenvalues --- 0.04884 0.05088 0.05497 0.05563 0.05582 Eigenvalues --- 0.05801 0.06104 0.06284 0.06627 0.07318 Eigenvalues --- 0.07400 0.08459 0.08638 0.09900 0.12600 Eigenvalues --- 0.15078 0.15507 0.15784 0.15944 0.15959 Eigenvalues --- 0.15994 0.16001 0.16002 0.16011 0.16021 Eigenvalues --- 0.16026 0.16121 0.16191 0.16967 0.18637 Eigenvalues --- 0.19119 0.19349 0.20690 0.21998 0.22062 Eigenvalues --- 0.22355 0.22818 0.23015 0.23409 0.23760 Eigenvalues --- 0.23982 0.24477 0.24678 0.24852 0.24981 Eigenvalues --- 0.25087 0.25173 0.25808 0.26404 0.26583 Eigenvalues --- 0.27226 0.28521 0.29405 0.30088 0.31096 Eigenvalues --- 0.32188 0.33623 0.34445 0.34502 0.34532 Eigenvalues --- 0.34671 0.34741 0.34816 0.34997 0.35354 Eigenvalues --- 0.35415 0.35439 0.35466 0.35496 0.35577 Eigenvalues --- 0.35686 0.35982 0.36126 0.36543 0.37110 Eigenvalues --- 0.39627 0.40892 0.41299 0.42137 0.42340 Eigenvalues --- 0.42872 0.44216 0.45320 0.45568 0.46570 Eigenvalues --- 0.46785 0.46879 0.47225 0.47366 0.47549 Eigenvalues --- 0.47935 0.48504 0.49181 0.51298 0.51475 Eigenvalues --- 0.52637 0.53756 0.54057 0.56218 0.59269 Eigenvalues --- 0.65091 0.67583 1.26679 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 247 246 245 244 243 242 241 240 239 238 RFO step: Lambda=-3.49982547D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.21648125D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001537 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28399 -0.00000 0.00000 -0.00000 -0.00000 3.28399 R2 3.24078 -0.00000 0.00000 -0.00000 -0.00000 3.24078 R3 2.56039 0.00000 0.00000 0.00000 0.00000 2.56040 R4 2.54003 -0.00000 0.00000 -0.00000 -0.00000 2.54003 R5 2.65202 -0.00000 0.00000 -0.00000 -0.00000 2.65202 R6 1.84701 0.00000 0.00000 0.00000 0.00000 1.84701 R7 2.55187 -0.00000 0.00000 -0.00000 -0.00000 2.55187 R8 2.54375 0.00000 0.00000 0.00000 0.00000 2.54375 R9 2.73198 -0.00000 0.00000 -0.00000 -0.00000 2.73198 R10 2.49770 0.00000 0.00000 0.00000 0.00000 2.49770 R11 2.56659 0.00000 0.00000 0.00000 0.00000 2.56659 R12 2.49785 -0.00000 0.00000 -0.00000 -0.00000 2.49785 R13 2.46561 0.00000 0.00000 0.00000 0.00000 2.46561 R14 2.60519 -0.00000 0.00000 0.00000 0.00000 2.60519 R15 2.19787 0.00000 0.00000 0.00000 0.00000 2.19787 R16 2.04441 0.00000 0.00000 0.00000 0.00000 2.04441 R17 2.04293 -0.00000 0.00000 -0.00000 -0.00000 2.04293 R18 2.93706 0.00000 0.00000 0.00000 0.00000 2.93706 R19 2.06209 -0.00000 0.00000 -0.00000 -0.00000 2.06209 R20 2.06233 -0.00000 0.00000 -0.00000 -0.00000 2.06233 R21 2.95973 0.00000 0.00000 0.00000 0.00000 2.95973 R22 2.88182 0.00000 0.00000 0.00000 0.00000 2.88182 R23 2.89967 0.00000 0.00000 0.00000 0.00000 2.89967 R24 2.84265 -0.00000 0.00000 0.00000 0.00000 2.84265 R25 2.06638 -0.00000 0.00000 -0.00000 -0.00000 2.06638 R26 2.06435 0.00000 0.00000 0.00000 0.00000 2.06435 R27 2.06555 -0.00000 0.00000 -0.00000 -0.00000 2.06555 R28 2.06492 0.00000 0.00000 0.00000 0.00000 2.06492 R29 2.59246 0.00000 0.00000 0.00000 0.00000 2.59246 R30 2.04197 -0.00000 0.00000 -0.00000 -0.00000 2.04197 R31 2.77702 -0.00000 0.00000 -0.00000 -0.00000 2.77702 R32 2.70086 -0.00000 0.00000 -0.00000 -0.00000 2.70086 R33 2.65142 0.00000 0.00000 0.00000 0.00000 2.65142 R34 2.65026 0.00000 0.00000 -0.00000 -0.00000 2.65026 R35 2.61765 -0.00000 0.00000 -0.00000 -0.00000 2.61765 R36 2.05050 -0.00000 0.00000 -0.00000 -0.00000 2.05050 R37 2.65080 0.00000 0.00000 0.00000 0.00000 2.65080 R38 2.04971 0.00000 0.00000 0.00000 0.00000 2.04971 R39 2.64891 0.00000 0.00000 -0.00000 -0.00000 2.64891 R40 2.61958 0.00000 0.00000 0.00000 0.00000 2.61958 R41 2.04993 0.00000 0.00000 0.00000 0.00000 2.04993 R42 2.04882 -0.00000 0.00000 -0.00000 -0.00000 2.04882 R43 2.63789 0.00000 0.00000 0.00000 0.00000 2.63789 R44 2.63943 0.00000 0.00000 0.00000 0.00000 2.63943 R45 2.62049 0.00000 0.00000 0.00000 0.00000 2.62049 R46 2.04610 0.00000 0.00000 0.00000 0.00000 2.04610 R47 2.61997 -0.00000 0.00000 -0.00000 -0.00000 2.61997 R48 2.62934 -0.00000 0.00000 -0.00000 -0.00000 2.62934 R49 2.04877 -0.00000 0.00000 -0.00000 -0.00000 2.04877 R50 2.61846 -0.00000 0.00000 -0.00000 -0.00000 2.61846 R51 2.04931 -0.00000 0.00000 -0.00000 -0.00000 2.04931 A1 1.56409 -0.00000 0.00000 0.00000 0.00000 1.56409 A2 1.85758 0.00000 0.00000 -0.00000 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0.00008 0.00000 0.00000 0.00000 0.00000 0.00008 D104 3.14111 0.00000 0.00000 0.00000 0.00000 3.14111 D105 -0.01083 -0.00000 0.00000 -0.00000 -0.00000 -0.01083 D106 3.12856 -0.00000 0.00000 -0.00000 -0.00000 3.12856 D107 -3.13885 -0.00000 0.00000 -0.00000 -0.00000 -3.13886 D108 0.00054 -0.00000 0.00000 -0.00000 -0.00000 0.00054 D109 3.14109 0.00000 0.00000 0.00000 0.00000 3.14109 D110 -0.00063 -0.00000 0.00000 -0.00000 -0.00000 -0.00063 D111 0.00006 0.00000 0.00000 0.00000 0.00000 0.00006 D112 3.14153 -0.00000 0.00000 0.00000 0.00000 3.14153 D113 -3.14116 -0.00000 0.00000 -0.00000 -0.00000 -3.14116 D114 0.00016 -0.00000 0.00000 -0.00000 -0.00000 0.00016 D115 0.00055 -0.00000 0.00000 -0.00000 -0.00000 0.00055 D116 -3.14131 0.00000 0.00000 -0.00000 -0.00000 -3.14131 D117 0.00006 0.00000 0.00000 0.00000 0.00000 0.00006 D118 -3.14080 0.00000 0.00000 0.00000 0.00000 -3.14080 D119 -3.14126 -0.00000 0.00000 0.00000 0.00000 -3.14126 D120 0.00106 0.00000 0.00000 0.00000 0.00000 0.00106 D121 3.13882 0.00000 0.00000 0.00000 0.00000 3.13882 D122 -0.00061 0.00000 0.00000 0.00000 0.00000 -0.00061 D123 -0.00349 0.00000 0.00000 0.00000 0.00000 -0.00349 D124 3.14026 0.00000 0.00000 0.00000 0.00000 3.14026 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000099 0.000006 NO RMS Displacement 0.000015 0.000004 NO Predicted change in Energy=-6.036988D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965006 7.977805 6.696179 2 9 0 -2.000555 10.814036 2.790445 3 9 0 2.384592 9.355873 -0.047430 4 8 0 1.084285 8.430107 4.473323 5 7 0 1.112234 11.209731 5.093614 6 7 0 2.117111 10.937276 5.953586 7 7 0 2.694600 12.634669 4.573018 8 7 0 -0.488045 7.380430 6.491699 9 7 0 3.764726 4.202470 11.976111 10 6 0 3.038856 11.816497 5.600997 11 6 0 1.474419 12.219245 4.280177 12 6 0 -0.110568 10.438700 5.111384 13 6 0 -0.054000 9.196426 4.179094 14 6 0 -1.351653 8.342117 4.377332 15 6 0 -1.365908 7.116379 3.454369 16 6 0 -1.473553 7.894171 5.808172 17 6 0 -2.183211 7.277920 8.052647 18 6 0 -0.863215 7.031636 7.771603 19 6 0 2.980869 4.684906 11.265097 20 6 0 0.124510 6.436284 8.682369 21 6 0 -0.109844 6.366559 10.063973 22 6 0 0.820459 5.791099 10.913779 23 6 0 2.016713 5.277022 10.391875 24 6 0 2.266430 5.348596 9.014411 25 6 0 1.326447 5.923441 8.173222 26 6 0 0.067773 9.647530 2.727445 27 6 0 1.184456 9.289982 1.969986 28 6 0 1.297013 9.716447 0.655300 29 6 0 0.330567 10.498859 0.042114 30 6 0 -0.788109 10.862855 0.785097 31 6 0 -0.898399 10.436320 2.098821 32 1 0 3.991817 11.872386 6.110068 33 1 0 0.826379 12.616672 3.511537 34 1 0 0.907644 7.989445 5.327673 35 1 0 -2.211413 8.975230 4.141368 36 1 0 -2.733405 7.070022 8.959113 37 1 0 -1.019838 6.780948 10.485377 38 1 0 0.631565 5.744509 11.980850 39 1 0 3.191770 4.951533 8.610887 40 1 0 1.515265 5.972365 7.106721 41 1 0 1.959305 8.679499 2.416378 42 1 0 0.452556 10.813418 -0.988216 43 1 0 -1.576566 11.472911 0.358251 44 1 0 -0.940310 11.089424 4.830622 45 1 0 -0.256495 10.114574 6.143208 46 1 0 -0.483926 6.497377 3.634077 47 1 0 -2.259253 6.513442 3.636410 48 1 0 -1.368448 7.423869 2.405821 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.922310 0.000000 3 F 8.717428 5.423033 0.000000 4 O 4.641382 4.246343 4.794273 0.000000 5 N 5.444028 3.892380 5.611240 2.848130 0.000000 6 N 5.927717 5.193826 6.211648 3.089304 1.350393 7 N 7.630553 5.341980 5.674077 4.503487 2.192111 8 N 2.556170 5.270353 7.410441 2.765481 4.379393 9 N 9.349873 12.701486 13.154006 9.019396 10.173799 10 C 7.209808 5.856603 6.195761 4.069352 2.082660 11 C 6.598134 4.033529 5.268348 3.814063 1.346097 12 C 4.088447 3.016569 5.831955 2.422651 1.445700 13 C 4.036671 2.886882 4.882177 1.403391 2.499969 14 C 2.848277 3.008266 5.879265 2.439416 3.847988 15 C 3.715979 3.810018 5.598588 2.961013 5.058047 16 C 1.737810 4.232023 7.163095 2.934549 4.264952 17 C 1.714949 6.342575 9.528587 4.981528 5.922413 18 C 2.543481 6.357045 8.779955 4.077637 5.341395 19 C 8.189727 11.584496 12.253438 7.984469 9.173458 20 C 3.983259 7.641687 9.478468 4.755267 6.053144 21 C 4.700010 8.732643 10.835067 6.077790 7.046577 22 C 6.074502 9.958743 11.631948 6.965158 7.957450 23 C 6.765347 10.226373 11.213896 6.770570 8.005415 24 C 6.297211 9.317508 9.909046 5.613791 7.145468 25 C 4.981831 7.997572 8.971086 4.475631 6.121661 26 C 5.266553 2.375434 3.626658 2.358708 3.021610 27 C 6.424698 3.624940 2.348326 2.648796 3.667112 28 C 7.594729 4.078909 1.344125 4.034505 4.686435 29 C 7.841754 3.617567 2.352329 4.948074 5.160814 30 C 6.928441 2.343892 3.609727 4.798660 4.721753 31 C 5.608107 1.354903 4.068389 3.687030 3.689119 32 H 7.994291 6.931705 6.843303 4.793950 3.124786 33 H 6.784956 3.429435 5.072188 4.303356 2.136391 34 H 4.107355 4.782621 5.739358 0.977393 3.235256 35 H 2.844261 2.291432 6.230103 3.356930 4.116600 36 H 2.449199 7.253080 10.608337 6.045402 6.846035 37 H 4.424270 8.742974 11.364877 6.579655 7.295955 38 H 6.771313 10.820892 12.680480 7.986260 8.805322 39 H 7.122522 9.757394 9.747626 5.801845 7.474002 40 H 4.925766 7.377873 7.961516 3.627813 5.625392 41 H 6.561853 4.514052 2.590116 2.249196 3.779840 42 H 8.875267 4.505112 2.596590 5.992300 6.130326 43 H 7.369727 2.555279 4.509679 5.768241 5.451842 44 H 4.154741 2.315660 6.152688 3.361341 2.072819 45 H 3.493937 3.843438 6.773107 2.724635 2.043143 46 H 4.209976 4.652465 5.472924 2.626608 5.185003 47 H 3.464770 4.390637 6.573842 3.943764 5.962005 48 H 4.611184 3.469975 4.882252 3.361991 5.264101 6 7 8 9 10 6 N 0.000000 7 N 2.262876 0.000000 8 N 4.441572 6.435651 0.000000 9 N 9.183847 11.271776 7.633103 0.000000 10 C 1.321727 1.358182 5.736817 9.957026 0.000000 11 C 2.203814 1.321808 5.670646 11.346435 2.086681 12 C 2.433194 3.602927 3.376503 10.051515 3.472307 13 C 3.300470 4.419445 2.972269 10.015775 4.295618 14 C 4.609962 5.902242 2.478146 10.052634 5.731077 15 C 5.742540 6.941947 3.172655 10.365055 6.789777 16 C 4.708980 6.432062 1.304747 8.894476 5.982423 17 C 6.024095 8.037140 2.306654 7.760793 7.340249 18 C 5.238469 7.367698 1.378609 6.862937 6.544661 19 C 8.249264 10.395413 6.487260 1.163064 9.107413 20 C 5.628111 7.868424 2.462858 5.393499 6.850909 21 C 6.538047 8.792309 3.732574 4.832375 7.715846 22 C 7.264155 9.515887 4.877801 3.510128 8.333808 23 C 7.193536 9.404977 5.090139 2.592299 8.170803 24 C 6.373718 8.543779 4.252006 3.511433 7.354031 25 C 5.539899 7.737823 2.871014 4.834140 6.654081 26 C 4.033759 4.385129 4.429253 11.351385 4.667874 27 C 4.410498 4.499249 5.185513 11.517948 4.796491 28 C 5.498620 5.081120 6.535057 12.831770 5.648376 29 C 6.191078 5.538901 7.210539 13.923298 6.322355 30 C 5.929513 5.442145 6.691983 13.795936 6.224789 31 C 4.919703 4.885083 5.366958 12.576426 5.447211 32 H 2.100819 2.150900 6.355508 9.658657 1.081856 33 H 3.232641 2.148794 6.166629 12.291530 3.146614 34 H 3.247196 5.033967 1.916718 8.167364 4.388974 35 H 5.086244 6.135697 3.322264 10.948821 6.145619 36 H 6.893210 8.925601 3.350541 7.716919 8.192982 37 H 6.903090 9.111482 4.073285 5.635858 8.104747 38 H 8.093181 10.325037 5.836141 3.492077 9.130531 39 H 6.636660 8.693799 4.891987 3.494868 7.497369 40 H 5.132473 7.224734 2.524708 5.648324 6.224340 41 H 4.199321 4.564550 4.928016 10.709427 4.598693 42 H 7.139657 6.266661 8.283675 14.924774 7.149324 43 H 6.725915 6.112021 7.453353 14.709296 6.993323 44 H 3.260679 3.958120 4.089054 10.982965 4.117751 45 H 2.519286 4.186327 2.765973 9.227456 3.748316 46 H 5.644309 6.975027 2.990953 9.638837 6.676212 47 H 6.640194 7.930153 3.470089 10.544170 7.749320 48 H 6.089317 6.953958 4.179880 11.327725 6.994902 11 12 13 14 15 11 C 0.000000 12 C 2.524565 0.000000 13 C 3.388763 1.554224 0.000000 14 C 4.798775 2.544560 1.566221 0.000000 15 C 5.898191 3.919107 2.563772 1.534438 0.000000 16 C 5.452666 2.969490 2.522874 1.504267 2.481318 17 C 7.212939 4.789302 4.818571 3.915603 4.673140 18 C 6.675768 4.387634 4.271682 3.671104 4.347228 19 C 10.383870 8.973924 8.931723 8.921168 9.263585 20 C 7.392170 5.369034 5.284859 4.934025 5.478673 21 C 8.379506 6.411744 6.530166 6.146772 6.769549 22 C 9.260313 7.492315 7.597165 7.345127 7.885389 23 C 9.265063 7.684519 7.632053 7.544231 7.934378 24 C 8.381293 6.840533 6.600794 6.599560 6.872627 25 C 7.403705 5.641581 5.345197 5.237461 5.562324 26 C 3.317129 2.518118 1.524994 2.537912 2.998430 27 C 3.741877 3.586785 2.534301 3.622929 3.665010 28 C 4.408538 4.728596 3.809564 4.770507 4.656854 29 C 4.714796 5.088784 4.354173 5.125965 5.095359 30 C 4.378860 4.399515 3.851639 4.424461 4.636265 31 C 3.683395 3.113876 2.564738 3.127737 3.616363 32 H 3.131471 4.458967 5.220925 6.634595 7.640521 33 H 1.081069 2.860235 3.594271 4.874961 5.921370 34 H 4.394279 2.661275 1.923745 2.476278 3.072548 35 H 4.912052 2.737924 2.169051 1.093480 2.154571 36 H 8.130972 5.747372 5.877873 4.951785 5.672248 37 H 8.619798 6.563972 6.821774 6.313127 7.047507 38 H 10.096186 8.353188 8.558804 8.276122 8.864130 39 H 8.632728 7.298010 6.942257 7.075432 7.214476 40 H 6.856714 5.154886 4.629057 4.613514 4.790575 41 H 4.029722 3.826515 2.725395 3.862851 3.818091 42 H 5.547658 6.136990 5.438046 6.176698 6.058999 43 H 5.024642 5.080455 4.701003 5.099556 5.348804 44 H 2.722205 1.091211 2.189402 2.814671 4.226145 45 H 3.300998 1.091336 2.177555 2.731171 4.177300 46 H 6.082133 4.225620 2.786888 2.169895 1.092406 47 H 6.849156 4.711693 3.515118 2.171810 1.093040 48 H 5.881388 4.241644 2.830941 2.174930 1.092708 16 17 18 19 20 16 C 0.000000 17 C 2.433321 0.000000 18 C 2.229695 1.371871 0.000000 19 C 7.740755 6.611450 5.699880 0.000000 20 C 3.597256 2.535839 1.469538 4.230437 0.000000 21 C 4.722832 3.029003 2.502969 3.717952 1.403073 22 C 5.979349 4.406670 3.774514 2.452440 2.424829 23 C 6.327856 5.207201 4.270654 1.429236 2.801202 24 C 5.545033 4.944349 3.764555 2.452855 2.425106 25 C 4.161399 3.763888 2.486768 3.718974 1.402459 26 C 3.865337 6.248180 5.757878 10.295885 6.765828 27 C 4.872881 7.237980 6.553766 10.527721 7.370425 28 C 6.127709 8.531068 7.906742 11.862528 8.750318 29 C 6.579261 8.992340 8.555218 12.914391 9.549920 30 C 5.874879 8.222856 7.968385 12.735881 9.099138 31 C 4.533498 6.861070 6.616160 11.495569 7.771083 32 H 6.766654 7.938118 7.054424 8.902596 7.150105 33 H 5.732908 7.627686 7.224647 11.299223 8.088715 34 H 2.431061 4.181524 3.166408 7.104312 3.778835 35 H 2.119283 4.263773 4.332874 9.803784 5.702935 36 H 3.492116 1.080562 2.215685 6.607516 2.940389 37 H 4.829221 2.742005 2.729825 4.583341 2.163138 38 H 6.866915 5.070018 4.648529 2.674751 3.408171 39 H 6.187048 5.883377 4.634019 2.675892 3.408471 40 H 3.783200 4.034597 2.687246 4.593216 2.152228 41 H 4.889327 7.133891 6.273795 9.762181 6.903704 42 H 7.643480 10.059037 9.631591 13.931787 10.620128 43 H 6.520708 8.784629 8.671308 13.631087 9.876852 44 H 3.383725 5.143327 5.012081 9.889184 6.133637 45 H 2.554147 3.924895 3.538967 8.136066 4.485791 46 H 2.767144 4.797976 4.189082 8.574516 5.085192 47 H 2.690779 4.482562 4.395141 9.433943 5.581217 48 H 3.436310 5.707170 5.403770 10.242327 6.526815 21 22 23 24 25 21 C 0.000000 22 C 1.385203 0.000000 23 C 2.411816 1.402741 0.000000 24 C 2.790074 2.427806 1.401745 0.000000 25 C 2.415414 2.790016 2.411793 1.386223 0.000000 26 C 8.038716 9.080454 9.035662 7.927222 6.716367 27 C 8.702542 9.610729 9.366148 8.144269 7.059313 28 C 10.085838 10.994173 10.725081 9.481172 8.420625 29 C 10.849309 11.857322 11.714445 10.524964 9.383024 30 C 10.333163 11.441171 11.461185 10.366237 9.135292 31 C 8.979333 10.111183 10.192693 9.150217 7.887609 32 H 7.922823 8.373482 8.107634 7.346564 6.837453 33 H 9.103562 10.068846 10.130469 9.229317 8.171947 34 H 5.108971 6.003741 5.850933 4.734176 3.541316 35 H 6.804337 8.074434 8.403727 7.546529 6.171363 36 H 2.932345 4.252800 5.275535 5.288167 4.291232 37 H 1.085076 2.133078 3.389864 3.874911 3.403885 38 H 2.147336 1.084662 2.159171 3.410175 3.874649 39 H 3.874843 3.410468 2.158384 1.084778 2.148391 40 H 3.397309 3.874184 3.395171 2.143039 1.084191 41 H 8.253289 9.046858 8.671141 7.397518 6.413862 42 H 11.926513 12.923487 12.751656 11.541532 10.421493 43 H 11.064680 12.224888 12.327786 11.278518 10.014883 44 H 7.098105 8.256958 8.570621 7.793868 6.557328 45 H 5.426004 6.527680 6.827924 6.109297 4.918563 46 H 6.442097 7.429287 7.308235 6.150784 4.920436 47 H 6.779019 7.935143 8.090051 7.124715 5.812745 48 H 7.832578 8.935469 8.935622 7.822567 6.540387 26 27 28 29 30 26 C 0.000000 27 C 1.395911 0.000000 28 C 2.410304 1.386701 0.000000 29 C 2.829280 2.430473 1.386428 0.000000 30 C 2.445868 2.787276 2.383030 1.391386 0.000000 31 C 1.396728 2.380961 2.724299 2.396730 1.385629 32 H 5.638284 5.629420 6.454807 7.218822 7.226491 33 H 3.163241 3.683948 4.097670 4.094858 3.621591 34 H 3.196218 3.611382 4.996520 5.879397 5.636228 35 H 2.765114 4.043006 5.001113 5.058359 4.105299 36 H 7.302316 8.314190 9.602142 10.032832 9.218693 37 H 8.341804 9.146915 10.517385 11.167283 10.526686 38 H 10.058674 10.634541 12.020282 12.854098 12.391845 39 H 8.150253 8.182483 9.464982 10.601093 10.584241 40 H 5.897468 6.123893 7.462347 8.473566 8.317774 41 H 2.147496 1.082750 2.148322 3.405875 3.869937 42 H 3.913246 3.406977 2.148860 1.084163 2.164793 43 H 3.413056 3.871190 3.380956 2.164689 1.084449 44 H 2.742015 3.991975 4.931937 4.989360 4.054723 45 H 3.462761 4.491334 5.717432 6.141308 5.436166 46 H 3.324126 3.653949 4.733632 5.438516 5.221745 47 H 4.007964 4.727079 5.638554 5.959000 5.404780 48 H 2.666615 3.192122 3.927457 4.234303 3.845798 31 32 33 34 35 31 C 0.000000 32 H 6.485878 0.000000 33 H 3.118423 4.162490 0.000000 34 H 4.435592 5.020109 4.971537 0.000000 35 H 2.833865 7.123858 4.783823 3.479599 0.000000 36 H 7.858932 8.741188 8.550641 5.223977 5.207010 37 H 9.149362 8.377516 9.278936 5.637160 6.817710 38 H 11.045740 9.127335 10.908429 7.027142 8.943017 39 H 9.445601 7.402188 9.505409 5.022513 8.084623 40 H 7.129638 6.475869 7.585956 2.757323 5.630155 41 H 3.369531 5.288570 4.240782 3.171404 4.523045 42 H 3.390734 8.002088 4.862021 6.933425 6.065336 43 H 2.136356 8.015602 4.126203 6.557514 4.577490 44 H 2.809100 5.155181 2.682100 3.643058 2.561365 45 H 4.107631 4.597734 3.789301 2.556657 3.021121 46 H 4.247832 7.419807 6.259209 2.651604 3.062893 47 H 4.427762 8.597276 6.840040 3.881777 2.513498 48 H 3.064319 7.889436 5.745004 3.746691 2.475770 36 37 38 39 40 36 H 0.000000 37 H 2.312867 0.000000 38 H 4.712844 2.457189 0.000000 39 H 6.302138 4.959649 4.305822 0.000000 40 H 4.763129 4.300683 4.958828 2.472909 0.000000 41 H 8.210927 8.808436 10.092382 7.334074 5.433697 42 H 11.095616 12.250392 13.925607 11.576173 9.491741 43 H 9.731317 11.175113 13.144399 11.548654 9.238900 44 H 6.034502 7.109539 9.064472 8.308923 6.115127 45 H 4.830497 5.527223 7.346031 6.681090 4.607102 46 H 5.808966 6.878076 8.454569 6.377226 4.041245 47 H 5.372687 6.965347 8.864409 7.543118 5.155852 48 H 6.703279 8.112590 9.924791 8.087700 5.702730 41 42 43 44 45 41 H 0.000000 42 H 4.291290 0.000000 43 H 4.953930 2.522942 0.000000 44 H 4.477062 5.989585 4.533651 0.000000 45 H 4.567108 7.200579 6.087150 1.772236 0.000000 46 H 3.494829 6.393028 6.056471 4.767275 4.408127 47 H 4.896583 6.872472 5.984040 4.909722 4.823198 48 H 3.556777 5.130748 4.542091 4.415797 4.737552 46 47 48 46 H 0.000000 47 H 1.775401 0.000000 48 H 1.774650 1.771091 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2295882 0.0722157 0.0655256 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2351522773 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-53453.chk" B after Tr= -0.000007 -0.000005 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= 40649283. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 464. Iteration 1 A*A^-1 deviation from orthogonality is 3.00D-15 for 3149 1661. Iteration 1 A^-1*A deviation from unit magnitude is 4.55D-15 for 464. Iteration 1 A^-1*A deviation from orthogonality is 2.03D-15 for 2818 2697. Error on total polarization charges = 0.00935 SCF Done: E(RAPF) = -1794.20712089 A.U. after 3 cycles NFock= 3 Conv=0.64D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000061 0.000000284 -0.000000054 2 9 0.000000354 0.000000750 0.000000537 3 9 0.000000024 0.000000689 0.000000050 4 8 -0.000000015 -0.000000033 0.000000073 5 7 0.000000287 0.000000035 0.000000432 6 7 0.000000442 -0.000000361 0.000000331 7 7 0.000000570 -0.000000170 0.000000713 8 7 -0.000000231 0.000000006 -0.000000198 9 7 -0.000000444 -0.000001666 -0.000000860 10 6 0.000000477 -0.000000385 0.000000555 11 6 0.000000537 -0.000000009 0.000000638 12 6 0.000000185 0.000000012 0.000000350 13 6 0.000000048 0.000000361 0.000000015 14 6 -0.000000016 0.000000520 0.000000021 15 6 -0.000000212 0.000000595 -0.000000223 16 6 0.000000046 0.000000125 -0.000000097 17 6 -0.000000135 -0.000000117 -0.000000131 18 6 -0.000000153 -0.000000288 -0.000000231 19 6 -0.000000490 -0.000001336 -0.000000848 20 6 -0.000000202 -0.000000556 -0.000000305 21 6 -0.000000173 -0.000000755 -0.000000349 22 6 -0.000000094 -0.000001102 -0.000000553 23 6 -0.000000348 -0.000001126 -0.000000600 24 6 -0.000000382 -0.000000928 -0.000000505 25 6 -0.000000241 -0.000000672 -0.000000484 26 6 0.000000003 0.000000564 0.000000142 27 6 -0.000000024 0.000000543 0.000000122 28 6 0.000000042 0.000000665 0.000000328 29 6 0.000000155 0.000000995 0.000000260 30 6 0.000000190 0.000001010 0.000000436 31 6 0.000000202 0.000000688 0.000000569 32 1 0.000000477 -0.000000617 0.000000503 33 1 0.000000522 0.000000282 0.000000708 34 1 -0.000000081 -0.000000035 -0.000000115 35 1 0.000000016 0.000000619 0.000000105 36 1 -0.000000091 -0.000000197 -0.000000149 37 1 -0.000000127 -0.000000676 -0.000000284 38 1 -0.000000221 -0.000001193 -0.000000527 39 1 -0.000000457 -0.000000975 -0.000000716 40 1 -0.000000344 -0.000000464 -0.000000506 41 1 -0.000000079 0.000000350 -0.000000065 42 1 0.000000156 0.000001145 0.000000378 43 1 0.000000263 0.000001196 0.000000573 44 1 0.000000328 0.000000333 0.000000424 45 1 0.000000237 -0.000000050 0.000000303 46 1 -0.000000360 0.000000450 -0.000000348 47 1 -0.000000347 0.000000698 -0.000000283 48 1 -0.000000233 0.000000794 -0.000000138 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001666 RMS 0.000000498 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000377 RMS 0.000000055 Search for a local minimum. Step number 248 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 248 DE= 1.55D-11 DEPred=-6.04D-12 R=-2.56D+00 Trust test=-2.56D+00 RLast= 4.51D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 ITU= 0 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 0 -1 0 0 ITU= -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 ITU= 0 -1 -1 -1 0 0 -1 0 -1 -1 -1 0 -1 0 0 0 -1 -1 0 -1 ITU= -1 0 0 -1 0 0 -1 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 0 Eigenvalues --- 0.00222 0.00286 0.00302 0.00402 0.00504 Eigenvalues --- 0.00813 0.00948 0.01268 0.01473 0.01637 Eigenvalues --- 0.01795 0.01929 0.02049 0.02068 0.02079 Eigenvalues --- 0.02129 0.02143 0.02154 0.02175 0.02186 Eigenvalues --- 0.02195 0.02202 0.02213 0.02229 0.02234 Eigenvalues --- 0.02255 0.02268 0.02290 0.02305 0.02413 Eigenvalues --- 0.02476 0.02502 0.03123 0.04586 0.04694 Eigenvalues --- 0.04884 0.05088 0.05497 0.05563 0.05582 Eigenvalues --- 0.05801 0.06104 0.06284 0.06627 0.07318 Eigenvalues --- 0.07400 0.08459 0.08638 0.09900 0.12600 Eigenvalues --- 0.15078 0.15507 0.15784 0.15944 0.15959 Eigenvalues --- 0.15994 0.16001 0.16002 0.16011 0.16021 Eigenvalues --- 0.16026 0.16121 0.16191 0.16967 0.18637 Eigenvalues --- 0.19119 0.19349 0.20690 0.21998 0.22062 Eigenvalues --- 0.22355 0.22818 0.23015 0.23409 0.23760 Eigenvalues --- 0.23982 0.24477 0.24678 0.24852 0.24981 Eigenvalues --- 0.25087 0.25173 0.25808 0.26404 0.26583 Eigenvalues --- 0.27226 0.28521 0.29405 0.30088 0.31096 Eigenvalues --- 0.32188 0.33623 0.34445 0.34502 0.34532 Eigenvalues --- 0.34671 0.34741 0.34816 0.34997 0.35354 Eigenvalues --- 0.35415 0.35439 0.35466 0.35496 0.35577 Eigenvalues --- 0.35686 0.35982 0.36126 0.36543 0.37110 Eigenvalues --- 0.39627 0.40892 0.41299 0.42137 0.42340 Eigenvalues --- 0.42872 0.44216 0.45320 0.45568 0.46570 Eigenvalues --- 0.46785 0.46879 0.47225 0.47366 0.47549 Eigenvalues --- 0.47935 0.48504 0.49181 0.51298 0.51475 Eigenvalues --- 0.52637 0.53756 0.54057 0.56218 0.59269 Eigenvalues --- 0.65091 0.67583 1.26679 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 248 247 246 245 244 243 242 241 240 239 RFO step: Lambda=-4.06256177D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.21648122D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001952 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28399 0.00000 0.00000 0.00000 0.00000 3.28399 R2 3.24078 0.00000 0.00000 0.00000 0.00000 3.24078 R3 2.56040 -0.00000 0.00000 -0.00000 -0.00000 2.56039 R4 2.54003 0.00000 0.00000 0.00000 0.00000 2.54003 R5 2.65202 0.00000 0.00000 0.00000 0.00000 2.65202 R6 1.84701 -0.00000 0.00000 -0.00000 -0.00000 1.84701 R7 2.55187 0.00000 0.00000 0.00000 0.00000 2.55187 R8 2.54375 -0.00000 0.00000 -0.00000 -0.00000 2.54375 R9 2.73198 0.00000 0.00000 0.00000 0.00000 2.73198 R10 2.49770 -0.00000 0.00000 -0.00000 -0.00000 2.49770 R11 2.56659 -0.00000 0.00000 -0.00000 -0.00000 2.56659 R12 2.49785 0.00000 0.00000 0.00000 0.00000 2.49785 R13 2.46561 -0.00000 0.00000 -0.00000 -0.00000 2.46561 R14 2.60519 0.00000 0.00000 -0.00000 -0.00000 2.60519 R15 2.19787 0.00000 0.00000 -0.00000 -0.00000 2.19787 R16 2.04441 -0.00000 0.00000 -0.00000 -0.00000 2.04441 R17 2.04293 0.00000 0.00000 0.00000 0.00000 2.04293 R18 2.93706 -0.00000 0.00000 -0.00000 -0.00000 2.93706 R19 2.06209 0.00000 0.00000 0.00000 0.00000 2.06209 R20 2.06233 0.00000 0.00000 0.00000 0.00000 2.06233 R21 2.95973 -0.00000 0.00000 -0.00000 -0.00000 2.95973 R22 2.88182 -0.00000 0.00000 -0.00000 -0.00000 2.88182 R23 2.89967 -0.00000 0.00000 -0.00000 -0.00000 2.89967 R24 2.84265 0.00000 0.00000 -0.00000 -0.00000 2.84265 R25 2.06638 0.00000 0.00000 0.00000 0.00000 2.06638 R26 2.06435 -0.00000 0.00000 -0.00000 -0.00000 2.06435 R27 2.06555 0.00000 0.00000 0.00000 0.00000 2.06555 R28 2.06492 -0.00000 0.00000 -0.00000 -0.00000 2.06492 R29 2.59246 0.00000 0.00000 -0.00000 -0.00000 2.59246 R30 2.04197 0.00000 0.00000 0.00000 0.00000 2.04197 R31 2.77702 0.00000 0.00000 0.00000 0.00000 2.77702 R32 2.70086 -0.00000 0.00000 -0.00000 -0.00000 2.70086 R33 2.65142 -0.00000 0.00000 -0.00000 -0.00000 2.65142 R34 2.65026 0.00000 0.00000 0.00000 0.00000 2.65026 R35 2.61765 -0.00000 0.00000 0.00000 0.00000 2.61765 R36 2.05050 0.00000 0.00000 0.00000 0.00000 2.05050 R37 2.65080 -0.00000 0.00000 -0.00000 -0.00000 2.65080 R38 2.04971 -0.00000 0.00000 -0.00000 -0.00000 2.04971 R39 2.64891 -0.00000 0.00000 -0.00000 -0.00000 2.64891 R40 2.61958 -0.00000 0.00000 -0.00000 -0.00000 2.61958 R41 2.04993 -0.00000 0.00000 -0.00000 -0.00000 2.04993 R42 2.04882 0.00000 0.00000 0.00000 0.00000 2.04882 R43 2.63789 -0.00000 0.00000 -0.00000 -0.00000 2.63789 R44 2.63943 -0.00000 0.00000 -0.00000 -0.00000 2.63943 R45 2.62049 -0.00000 0.00000 -0.00000 -0.00000 2.62049 R46 2.04610 -0.00000 0.00000 -0.00000 -0.00000 2.04610 R47 2.61997 0.00000 0.00000 0.00000 0.00000 2.61997 R48 2.62934 0.00000 0.00000 0.00000 0.00000 2.62934 R49 2.04877 0.00000 0.00000 0.00000 0.00000 2.04877 R50 2.61846 0.00000 0.00000 0.00000 0.00000 2.61846 R51 2.04931 0.00000 0.00000 0.00000 0.00000 2.04931 A1 1.56409 0.00000 0.00000 -0.00000 -0.00000 1.56409 A2 1.85758 -0.00000 0.00000 0.00000 0.00000 1.85758 A3 1.91338 -0.00000 0.00000 -0.00000 -0.00000 1.91338 A4 2.11061 0.00000 0.00000 0.00000 0.00000 2.11061 A5 2.25878 0.00000 0.00000 0.00000 0.00000 2.25878 A6 1.78733 0.00000 0.00000 0.00000 0.00000 1.78734 A7 1.78476 0.00000 0.00000 -0.00000 -0.00000 1.78476 A8 1.96107 0.00000 0.00000 0.00000 0.00000 1.96107 A9 2.01072 -0.00000 0.00000 -0.00000 -0.00000 2.01072 A10 2.12132 0.00000 0.00000 0.00000 0.00000 2.12132 A11 2.15113 -0.00000 0.00000 -0.00000 -0.00000 2.15113 A12 1.92858 0.00000 0.00000 0.00000 0.00000 1.92858 A13 2.14607 -0.00000 0.00000 -0.00000 -0.00000 2.14607 A14 2.20848 -0.00000 0.00000 -0.00000 -0.00000 2.20848 A15 1.96939 0.00000 0.00000 0.00000 0.00000 1.96939 A16 1.89858 -0.00000 0.00000 -0.00000 -0.00000 1.89858 A17 1.85784 -0.00000 0.00000 0.00000 0.00000 1.85784 A18 1.92835 -0.00000 0.00000 -0.00000 -0.00000 1.92835 A19 1.91199 -0.00000 0.00000 0.00000 0.00000 1.91199 A20 1.89515 0.00000 0.00000 0.00000 0.00000 1.89515 A21 1.91794 0.00000 0.00000 0.00000 0.00000 1.91794 A22 1.92584 0.00000 0.00000 -0.00000 -0.00000 1.92584 A23 1.87164 0.00000 0.00000 0.00000 0.00000 1.87165 A24 1.90700 -0.00000 0.00000 -0.00000 -0.00000 1.90699 A25 1.91502 -0.00000 0.00000 -0.00000 -0.00000 1.91502 A26 1.92623 -0.00000 0.00000 -0.00000 -0.00000 1.92623 A27 1.94689 0.00000 0.00000 0.00000 0.00000 1.94689 A28 1.92833 -0.00000 0.00000 -0.00000 -0.00000 1.92833 A29 1.88421 -0.00000 0.00000 0.00000 0.00000 1.88421 A30 1.91082 0.00000 0.00000 0.00000 0.00000 1.91082 A31 1.90224 -0.00000 0.00000 -0.00000 -0.00000 1.90224 A32 1.89015 0.00000 0.00000 0.00000 0.00000 1.89015 A33 1.92431 0.00000 0.00000 0.00000 0.00000 1.92431 A34 1.92629 -0.00000 0.00000 -0.00000 -0.00000 1.92629 A35 1.93096 -0.00000 0.00000 -0.00000 -0.00000 1.93095 A36 1.89643 0.00000 0.00000 0.00000 0.00000 1.89643 A37 1.89567 0.00000 0.00000 0.00000 0.00000 1.89567 A38 1.88930 0.00000 0.00000 0.00000 0.00000 1.88930 A39 1.98177 -0.00000 0.00000 -0.00000 -0.00000 1.98177 A40 2.14274 -0.00000 0.00000 -0.00000 -0.00000 2.14274 A41 2.15838 0.00000 0.00000 0.00000 0.00000 2.15838 A42 1.92822 -0.00000 0.00000 -0.00000 -0.00000 1.92822 A43 2.10590 0.00000 0.00000 0.00000 0.00000 2.10590 A44 2.24879 -0.00000 0.00000 -0.00000 -0.00000 2.24879 A45 1.98955 -0.00000 0.00000 0.00000 0.00000 1.98955 A46 2.08860 0.00000 0.00000 0.00000 0.00000 2.08860 A47 2.20493 -0.00000 0.00000 -0.00000 -0.00000 2.20493 A48 2.11548 0.00000 0.00000 0.00000 0.00000 2.11548 A49 2.09345 0.00000 0.00000 -0.00000 -0.00000 2.09345 A50 2.07426 -0.00000 0.00000 0.00000 0.00000 2.07426 A51 2.10897 -0.00000 0.00000 -0.00000 -0.00000 2.10897 A52 2.09847 -0.00000 0.00000 -0.00000 -0.00000 2.09847 A53 2.07560 0.00000 0.00000 0.00000 0.00000 2.07560 A54 2.09063 0.00000 0.00000 -0.00000 -0.00000 2.09063 A55 2.09951 -0.00000 0.00000 0.00000 0.00000 2.09951 A56 2.09301 -0.00000 0.00000 -0.00000 -0.00000 2.09301 A57 2.09417 -0.00000 0.00000 -0.00000 -0.00000 2.09417 A58 2.09597 -0.00000 0.00000 -0.00000 -0.00000 2.09597 A59 2.09304 0.00000 0.00000 0.00000 0.00000 2.09304 A60 2.09057 0.00000 0.00000 -0.00000 -0.00000 2.09057 A61 2.09303 0.00000 0.00000 -0.00000 -0.00000 2.09303 A62 2.09958 -0.00000 0.00000 0.00000 0.00000 2.09958 A63 2.10886 -0.00000 0.00000 -0.00000 -0.00000 2.10886 A64 2.08274 -0.00000 0.00000 -0.00000 -0.00000 2.08274 A65 2.09156 0.00000 0.00000 0.00000 0.00000 2.09156 A66 2.09976 0.00000 0.00000 0.00000 0.00000 2.09976 A67 2.14152 -0.00000 0.00000 -0.00000 -0.00000 2.14152 A68 2.04182 0.00000 0.00000 0.00000 0.00000 2.04182 A69 2.09510 -0.00000 0.00000 -0.00000 -0.00000 2.09510 A70 2.08655 0.00000 0.00000 0.00000 0.00000 2.08655 A71 2.10154 -0.00000 0.00000 -0.00000 -0.00000 2.10154 A72 2.07013 0.00000 0.00000 0.00000 0.00000 2.07013 A73 2.07623 -0.00000 0.00000 -0.00000 -0.00000 2.07623 A74 2.13682 0.00000 0.00000 0.00000 0.00000 2.13682 A75 2.06226 -0.00000 0.00000 -0.00000 -0.00000 2.06226 A76 2.10090 0.00000 0.00000 0.00000 0.00000 2.10090 A77 2.12003 0.00000 0.00000 0.00000 0.00000 2.12003 A78 2.08259 -0.00000 0.00000 -0.00000 -0.00000 2.08259 A79 2.11945 0.00000 0.00000 0.00000 0.00000 2.11945 A80 2.08114 0.00000 0.00000 -0.00000 -0.00000 2.08114 A81 2.08334 -0.00000 0.00000 -0.00000 -0.00000 2.08334 A82 2.05206 0.00000 0.00000 0.00000 0.00000 2.05206 A83 2.14778 0.00000 0.00000 0.00000 0.00000 2.14778 A84 3.14103 -0.00000 0.00000 0.00000 0.00000 3.14103 A85 3.14245 0.00000 0.00000 0.00000 0.00000 3.14245 D1 0.00082 0.00000 0.00000 -0.00000 -0.00000 0.00082 D2 3.11686 0.00000 0.00000 0.00000 0.00000 3.11687 D3 0.00676 -0.00000 0.00000 -0.00000 -0.00000 0.00676 D4 -3.11186 -0.00000 0.00000 0.00000 0.00000 -3.11186 D5 1.27052 -0.00000 0.00000 0.00000 0.00000 1.27053 D6 -0.83348 0.00000 0.00000 0.00000 0.00000 -0.83348 D7 -2.93207 -0.00000 0.00000 0.00000 0.00000 -2.93207 D8 0.00186 0.00000 0.00000 0.00000 0.00000 0.00187 D9 3.11518 0.00000 0.00000 0.00000 0.00000 3.11518 D10 -0.00285 -0.00000 0.00000 -0.00000 -0.00000 -0.00285 D11 -3.13384 -0.00000 0.00000 -0.00000 -0.00000 -3.13384 D12 -3.11304 -0.00000 0.00000 -0.00000 -0.00000 -3.11304 D13 0.03915 -0.00000 0.00000 -0.00000 -0.00000 0.03915 D14 -1.56341 -0.00000 0.00000 0.00000 0.00000 -1.56341 D15 2.57340 -0.00000 0.00000 0.00000 0.00000 2.57340 D16 0.53431 0.00000 0.00000 0.00000 0.00000 0.53431 D17 1.54370 -0.00000 0.00000 0.00000 0.00000 1.54370 D18 -0.60268 0.00000 0.00000 0.00000 0.00000 -0.60267 D19 -2.64176 0.00000 0.00000 0.00000 0.00000 -2.64176 D20 -0.00034 -0.00000 0.00000 -0.00000 -0.00000 -0.00034 D21 3.13368 -0.00000 0.00000 -0.00000 -0.00000 3.13367 D22 -0.00129 0.00000 0.00000 0.00000 0.00000 -0.00129 D23 -3.13516 0.00000 0.00000 0.00000 0.00000 -3.13516 D24 0.00243 0.00000 0.00000 0.00000 0.00000 0.00243 D25 3.13295 -0.00000 0.00000 -0.00000 -0.00000 3.13295 D26 -0.00822 -0.00000 0.00000 0.00000 0.00000 -0.00822 D27 -3.12400 -0.00000 0.00000 -0.00000 -0.00000 -3.12400 D28 0.01375 -0.00000 0.00000 -0.00000 -0.00000 0.01375 D29 3.14111 -0.00000 0.00000 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-0.00000 0.00106 D121 3.13882 -0.00000 0.00000 -0.00000 -0.00000 3.13882 D122 -0.00061 -0.00000 0.00000 -0.00000 -0.00000 -0.00061 D123 -0.00349 -0.00000 0.00000 -0.00000 -0.00000 -0.00349 D124 3.14026 -0.00000 0.00000 -0.00000 -0.00000 3.14026 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000126 0.000006 NO RMS Displacement 0.000020 0.000004 NO Predicted change in Energy=-8.691030D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965000 7.977811 6.696178 2 9 0 -2.000557 10.814027 2.790446 3 9 0 2.384595 9.355883 -0.047432 4 8 0 1.084290 8.430112 4.473325 5 7 0 1.112228 11.209735 5.093616 6 7 0 2.117102 10.937284 5.953592 7 7 0 2.694589 12.634682 4.573030 8 7 0 -0.488042 7.380426 6.491697 9 7 0 3.764718 4.202452 11.976110 10 6 0 3.038844 11.816510 5.601009 11 6 0 1.474411 12.219252 4.280182 12 6 0 -0.110572 10.438701 5.111381 13 6 0 -0.053997 9.196426 4.179092 14 6 0 -1.351648 8.342113 4.377329 15 6 0 -1.365897 7.116374 3.454368 16 6 0 -1.473548 7.894169 5.808170 17 6 0 -2.183206 7.277926 8.052648 18 6 0 -0.863211 7.031637 7.771602 19 6 0 2.980863 4.684893 11.265096 20 6 0 0.124513 6.436283 8.682369 21 6 0 -0.109828 6.366590 10.063976 22 6 0 0.820473 5.791126 10.913782 23 6 0 2.016710 5.277014 10.391874 24 6 0 2.266413 5.348557 9.014406 25 6 0 1.326433 5.923406 8.173217 26 6 0 0.067775 9.647529 2.727444 27 6 0 1.184460 9.289987 1.969984 28 6 0 1.297014 9.716452 0.655298 29 6 0 0.330565 10.498860 0.042113 30 6 0 -0.788113 10.862851 0.785096 31 6 0 -0.898400 10.436316 2.098820 32 1 0 3.991802 11.872404 6.110085 33 1 0 0.826373 12.616677 3.511539 34 1 0 0.907649 7.989448 5.327674 35 1 0 -2.211409 8.975223 4.141363 36 1 0 -2.733398 7.070032 8.959115 37 1 0 -1.019808 6.781007 10.485383 38 1 0 0.631591 5.744560 11.980856 39 1 0 3.191740 4.951466 8.610879 40 1 0 1.515239 5.972307 7.106713 41 1 0 1.959312 8.679508 2.416376 42 1 0 0.452551 10.813420 -0.988217 43 1 0 -1.576573 11.472904 0.358251 44 1 0 -0.940315 11.089423 4.830613 45 1 0 -0.256504 10.114576 6.143205 46 1 0 -0.483915 6.497373 3.634079 47 1 0 -2.259242 6.513435 3.636406 48 1 0 -1.368434 7.423863 2.405819 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.922299 0.000000 3 F 8.717427 5.423033 0.000000 4 O 4.641379 4.246341 4.794277 0.000000 5 N 5.444018 3.892378 5.611244 2.848131 0.000000 6 N 5.927704 5.193823 6.211656 3.089304 1.350393 7 N 7.630541 5.341983 5.674089 4.503489 2.192111 8 N 2.556170 5.270349 7.410444 2.765482 4.379395 9 N 9.349872 12.701486 13.154016 9.019400 10.173811 10 C 7.209795 5.856603 6.195774 4.069354 2.082660 11 C 6.598124 4.033531 5.268354 3.814064 1.346097 12 C 4.088438 3.016563 5.831956 2.422652 1.445700 13 C 4.036668 2.886879 4.882178 1.403391 2.499969 14 C 2.848277 3.008262 5.879265 2.439416 3.847987 15 C 3.715985 3.810017 5.598589 2.961013 5.058048 16 C 1.737811 4.232017 7.163096 2.934549 4.264950 17 C 1.714949 6.342566 9.528589 4.981527 5.922404 18 C 2.543481 6.357039 8.779958 4.077637 5.341392 19 C 8.189726 11.584495 12.253447 7.984473 9.173469 20 C 3.983259 7.641683 9.478473 4.755267 6.053145 21 C 4.700011 8.732629 10.835064 6.077781 7.046556 22 C 6.074503 9.958732 11.631947 6.965151 7.957435 23 C 6.765346 10.226371 11.213904 6.770573 8.005424 24 C 6.297209 9.317515 9.909063 5.613805 7.145499 25 C 4.981829 7.997579 8.971103 4.475646 6.121691 26 C 5.266549 2.375434 3.626658 2.358709 3.021612 27 C 6.424697 3.624939 2.348326 2.648799 3.667115 28 C 7.594727 4.078909 1.344125 4.034508 4.686438 29 C 7.841749 3.617567 2.352329 4.948077 5.160817 30 C 6.928434 2.343893 3.609727 4.798661 4.721755 31 C 5.608100 1.354903 4.068389 3.687030 3.689120 32 H 7.994277 6.931705 6.843319 4.793953 3.124786 33 H 6.784948 3.429440 5.072190 4.303357 2.136391 34 H 4.107353 4.782618 5.739362 0.977393 3.235256 35 H 2.844260 2.291427 6.230101 3.356930 4.116600 36 H 2.449201 7.253071 10.608339 6.045400 6.846025 37 H 4.424272 8.742950 11.364864 6.579636 7.295914 38 H 6.771314 10.820875 12.680473 7.986247 8.805295 39 H 7.122520 9.757408 9.747652 5.801868 7.474051 40 H 4.925762 7.377889 7.961543 3.627844 5.625445 41 H 6.561855 4.514052 2.590116 2.249200 3.779844 42 H 8.875262 4.505112 2.596590 5.992303 6.130329 43 H 7.369717 2.555279 4.509679 5.768242 5.451843 44 H 4.154734 2.315651 6.152684 3.361341 2.072819 45 H 3.493923 3.843429 6.773109 2.724637 2.043143 46 H 4.209980 4.652464 5.472929 2.626609 5.185005 47 H 3.464779 4.390633 6.573842 3.943765 5.962004 48 H 4.611190 3.469975 4.882250 3.361989 5.264101 6 7 8 9 10 6 N 0.000000 7 N 2.262875 0.000000 8 N 4.441572 6.435653 0.000000 9 N 9.183861 11.271791 7.633103 0.000000 10 C 1.321727 1.358182 5.736818 9.957041 0.000000 11 C 2.203814 1.321808 5.670649 11.346448 2.086681 12 C 2.433195 3.602928 3.376507 10.051526 3.472307 13 C 3.300470 4.419447 2.972270 10.015779 4.295620 14 C 4.609961 5.902244 2.478146 10.052634 5.731077 15 C 5.742539 6.941951 3.172652 10.365049 6.789779 16 C 4.708976 6.432060 1.304747 8.894475 5.982420 17 C 6.024083 8.037130 2.306655 7.760792 7.340237 18 C 5.238464 7.367694 1.378609 6.862937 6.544655 19 C 8.249275 10.395424 6.487260 1.163064 9.107425 20 C 5.628111 7.868424 2.462858 5.393498 6.850908 21 C 6.538021 8.792282 3.732572 4.832375 7.715817 22 C 7.264136 9.515866 4.877799 3.510128 8.333785 23 C 7.193545 9.404986 5.090138 2.592299 8.170811 24 C 6.373754 8.543815 4.252009 3.511433 7.354070 25 C 5.539934 7.737857 2.871017 4.834139 6.654117 26 C 4.033762 4.385136 4.429254 11.351390 4.667880 27 C 4.410504 4.499258 5.185515 11.517955 4.796499 28 C 5.498626 5.081132 6.535058 12.831778 5.648387 29 C 6.191084 5.538913 7.210539 13.923305 6.322366 30 C 5.929516 5.442154 6.691982 13.795940 6.224796 31 C 4.919704 4.885089 5.366956 12.576429 5.447215 32 H 2.100819 2.150900 6.355509 9.658673 1.081856 33 H 3.232641 2.148794 6.166632 12.291542 3.146614 34 H 3.247196 5.033968 1.916718 8.167367 4.388975 35 H 5.086243 6.135699 3.322265 10.948822 6.145619 36 H 6.893196 8.925588 3.350540 7.716915 8.192967 37 H 6.903040 9.111431 4.073280 5.635858 8.104693 38 H 8.093147 10.325000 5.836138 3.492077 9.130492 39 H 6.636718 8.693859 4.891991 3.494868 7.497434 40 H 5.132535 7.224795 2.524714 5.648324 6.224405 41 H 4.199327 4.564558 4.928021 10.709436 4.598702 42 H 7.139663 6.266674 8.283675 14.924782 7.149336 43 H 6.725917 6.112030 7.453351 14.709300 6.993329 44 H 3.260679 3.958119 4.089059 10.982978 4.117751 45 H 2.519287 4.186327 2.765977 9.227470 3.748316 46 H 5.644310 6.975032 2.990949 9.638828 6.676216 47 H 6.640193 7.930155 3.470087 10.544163 7.749321 48 H 6.089317 6.953962 4.179878 11.327718 6.994904 11 12 13 14 15 11 C 0.000000 12 C 2.524565 0.000000 13 C 3.388765 1.554223 0.000000 14 C 4.798776 2.544559 1.566221 0.000000 15 C 5.898194 3.919106 2.563772 1.534438 0.000000 16 C 5.452665 2.969488 2.522874 1.504266 2.481318 17 C 7.212930 4.789296 4.818569 3.915603 4.673144 18 C 6.675765 4.387633 4.271682 3.671104 4.347228 19 C 10.383881 8.973934 8.931727 8.921168 9.263579 20 C 7.392172 5.369037 5.284861 4.934025 5.478671 21 C 8.379484 6.411731 6.530157 6.146769 6.769551 22 C 9.260297 7.492307 7.597158 7.345125 7.885389 23 C 9.265071 7.684527 7.632056 7.544231 7.934373 24 C 8.381325 6.840558 6.600808 6.599563 6.872618 25 C 7.403736 5.641606 5.345211 5.237464 5.562316 26 C 3.317134 2.518117 1.524993 2.537911 2.998430 27 C 3.741882 3.586785 2.534302 3.622929 3.665011 28 C 4.408544 4.728596 3.809564 4.770506 4.656854 29 C 4.714803 5.088782 4.354173 5.125963 5.095358 30 C 4.378865 4.399512 3.851637 4.424459 4.636264 31 C 3.683400 3.113872 2.564737 3.127734 3.616362 32 H 3.131471 4.458968 5.220927 6.634595 7.640524 33 H 1.081070 2.860235 3.594273 4.874963 5.921373 34 H 4.394280 2.661277 1.923746 2.476277 3.072547 35 H 4.912053 2.737922 2.169051 1.093480 2.154570 36 H 8.130962 5.747365 5.877871 4.951786 5.672253 37 H 8.619754 6.563942 6.821755 6.313120 7.047512 38 H 10.096156 8.353170 8.558793 8.276119 8.864132 39 H 8.632779 7.298047 6.942278 7.075437 7.214464 40 H 6.856768 5.154928 4.629083 4.613519 4.790560 41 H 4.029726 3.826517 2.725396 3.862852 3.818092 42 H 5.547665 6.136988 5.438046 6.176696 6.058998 43 H 5.024647 5.080451 4.701002 5.099552 5.348802 44 H 2.722204 1.091212 2.189401 2.814671 4.226144 45 H 3.300997 1.091336 2.177555 2.731169 4.177298 46 H 6.082137 4.225620 2.786890 2.169896 1.092406 47 H 6.849157 4.711692 3.515118 2.171809 1.093040 48 H 5.881391 4.241642 2.830940 2.174930 1.092708 16 17 18 19 20 16 C 0.000000 17 C 2.433321 0.000000 18 C 2.229695 1.371871 0.000000 19 C 7.740754 6.611449 5.699879 0.000000 20 C 3.597256 2.535838 1.469538 4.230436 0.000000 21 C 4.722830 3.029006 2.502969 3.717951 1.403073 22 C 5.979348 4.406672 3.774514 2.452439 2.424829 23 C 6.327855 5.207199 4.270653 1.429236 2.801201 24 C 5.545034 4.944346 3.764555 2.452854 2.425105 25 C 4.161400 3.763885 2.486768 3.718974 1.402459 26 C 3.865335 6.248178 5.757878 10.295889 6.765829 27 C 4.872882 7.237980 6.553768 10.527728 7.370428 28 C 6.127708 8.531068 7.906743 11.862535 8.750321 29 C 6.579259 8.992337 8.555217 12.914397 9.549922 30 C 5.874876 8.222851 7.968382 12.735884 9.099138 31 C 4.533495 6.861065 6.616156 11.495571 7.771082 32 H 6.766650 7.938104 7.054418 8.902609 7.150103 33 H 5.732908 7.627680 7.224646 11.299233 8.088718 34 H 2.431060 4.181522 3.166407 7.104314 3.778836 35 H 2.119283 4.263773 4.332874 9.803785 5.702936 36 H 3.492117 1.080562 2.215685 6.607512 2.940388 37 H 4.829217 2.742011 2.729825 4.583341 2.163138 38 H 6.866913 5.070021 4.648529 2.674750 3.408171 39 H 6.187050 5.883373 4.634018 2.675891 3.408471 40 H 3.783202 4.034592 2.687245 4.593216 2.152228 41 H 4.889330 7.133894 6.273800 9.762190 6.903710 42 H 7.643478 10.059034 9.631591 13.931794 10.620130 43 H 6.520703 8.784622 8.671304 13.631089 9.876851 44 H 3.383726 5.143325 5.012084 9.889196 6.133643 45 H 2.554144 3.924887 3.538966 8.136078 4.485796 46 H 2.767143 4.797979 4.189081 8.574508 5.085188 47 H 2.690780 4.482568 4.395142 9.433937 5.581216 48 H 3.436310 5.707174 5.403769 10.242321 6.526812 21 22 23 24 25 21 C 0.000000 22 C 1.385203 0.000000 23 C 2.411816 1.402740 0.000000 24 C 2.790074 2.427806 1.401745 0.000000 25 C 2.415414 2.790016 2.411793 1.386223 0.000000 26 C 8.038707 9.080448 9.035665 7.927235 6.716380 27 C 8.702536 9.610725 9.366153 8.144285 7.059329 28 C 10.085832 10.994170 10.725087 9.481188 8.420640 29 C 10.849302 11.857317 11.714449 10.524978 9.383037 30 C 10.333154 11.441164 11.461187 10.366249 9.135303 31 C 8.979322 10.111175 10.192694 9.150227 7.887619 32 H 7.922791 8.373456 8.107643 7.346607 6.837491 33 H 9.103543 10.068833 10.130478 9.229346 8.171976 34 H 5.108962 6.003734 5.850935 4.734189 3.541332 35 H 6.804334 8.074432 8.403728 7.546532 6.171367 36 H 2.932349 4.252802 5.275532 5.288161 4.291225 37 H 1.085076 2.133079 3.389864 3.874911 3.403885 38 H 2.147336 1.084662 2.159171 3.410175 3.874649 39 H 3.874844 3.410468 2.158383 1.084778 2.148391 40 H 3.397309 3.874184 3.395172 2.143039 1.084191 41 H 8.253285 9.046856 8.671149 7.397536 6.413880 42 H 11.926506 12.923482 12.751661 11.541546 10.421506 43 H 11.064669 12.224879 12.327787 11.278528 10.014893 44 H 7.098095 8.256953 8.570631 7.793893 6.557353 45 H 5.425990 6.527673 6.827935 6.109325 4.918592 46 H 6.442098 7.429286 7.308228 6.150772 4.920424 47 H 6.779026 7.935148 8.090046 7.124701 5.812732 48 H 7.832579 8.935468 8.935617 7.822559 6.540380 26 27 28 29 30 26 C 0.000000 27 C 1.395910 0.000000 28 C 2.410304 1.386701 0.000000 29 C 2.829280 2.430473 1.386428 0.000000 30 C 2.445868 2.787276 2.383030 1.391386 0.000000 31 C 1.396727 2.380961 2.724299 2.396730 1.385629 32 H 5.638290 5.629431 6.454821 7.218835 7.226500 33 H 3.163244 3.683950 4.097673 4.094862 3.621597 34 H 3.196219 3.611385 4.996523 5.879399 5.636228 35 H 2.765112 4.043005 5.001110 5.058355 4.105294 36 H 7.302314 8.314190 9.602142 10.032829 9.218688 37 H 8.341786 9.146901 10.517370 11.167266 10.526666 38 H 10.058662 10.634532 12.020273 12.854088 12.391833 39 H 8.150274 8.182507 9.465006 10.601116 10.584261 40 H 5.897492 6.123920 7.462372 8.473589 8.317794 41 H 2.147496 1.082750 2.148322 3.405875 3.869937 42 H 3.913246 3.406977 2.148860 1.084163 2.164793 43 H 3.413056 3.871190 3.380956 2.164690 1.084449 44 H 2.742011 3.991972 4.931931 4.989353 4.054715 45 H 3.462761 4.491336 5.717433 6.141307 5.436162 46 H 3.324129 3.653953 4.733636 5.438519 5.221747 47 H 4.007963 4.727079 5.638553 5.958998 5.404777 48 H 2.666614 3.192120 3.927454 4.234301 3.845797 31 32 33 34 35 31 C 0.000000 32 H 6.485883 0.000000 33 H 3.118428 4.162490 0.000000 34 H 4.435591 5.020111 4.971539 0.000000 35 H 2.833860 7.123858 4.783826 3.479599 0.000000 36 H 7.858927 8.741171 8.550633 5.223975 5.207011 37 H 9.149342 8.377457 9.278897 5.637143 6.817704 38 H 11.045727 9.127291 10.908403 7.027131 8.943013 39 H 9.445620 7.402260 9.505456 5.022534 8.084628 40 H 7.129658 6.475938 7.586005 2.757355 5.630161 41 H 3.369531 5.288581 4.240783 3.171409 4.523046 42 H 3.390734 8.002102 4.862025 6.933427 6.065331 43 H 2.136356 8.015610 4.126208 6.557514 4.577485 44 H 2.809092 5.155181 2.682098 3.643059 2.561364 45 H 4.107626 4.597734 3.789300 2.556660 3.021118 46 H 4.247833 7.419811 6.259214 2.651603 3.062893 47 H 4.427759 8.597277 6.840042 3.881777 2.513497 48 H 3.064319 7.889438 5.745008 3.746689 2.475770 36 37 38 39 40 36 H 0.000000 37 H 2.312881 0.000000 38 H 4.712849 2.457190 0.000000 39 H 6.302130 4.959649 4.305822 0.000000 40 H 4.763120 4.300682 4.958828 2.472910 0.000000 41 H 8.210930 8.808424 10.092375 7.334101 5.433728 42 H 11.095614 12.250375 13.925597 11.576196 9.491763 43 H 9.731310 11.175092 13.144385 11.548672 9.238918 44 H 6.034499 7.109514 9.064459 8.308959 6.115166 45 H 4.830487 5.527190 7.346014 6.681130 4.607148 46 H 5.808969 6.878080 8.454571 6.377210 4.041225 47 H 5.372695 6.965362 8.864419 7.543098 5.155827 48 H 6.703284 8.112593 9.924792 8.087688 5.702718 41 42 43 44 45 41 H 0.000000 42 H 4.291289 0.000000 43 H 4.953930 2.522943 0.000000 44 H 4.477061 5.989578 4.533642 0.000000 45 H 4.567112 7.200578 6.087145 1.772236 0.000000 46 H 3.494835 6.393031 6.056473 4.767275 4.408127 47 H 4.896584 6.872469 5.984035 4.909721 4.823195 48 H 3.556775 5.130746 4.542091 4.415794 4.737550 46 47 48 46 H 0.000000 47 H 1.775401 0.000000 48 H 1.774650 1.771091 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2295883 0.0722156 0.0655257 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2349676375 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-53453.chk" B after Tr= 0.000011 0.000006 -0.000009 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40649283. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1466. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2421 615. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 768. Iteration 1 A^-1*A deviation from orthogonality is 2.18D-15 for 2461 2214. Error on total polarization charges = 0.00935 SCF Done: E(RAPF) = -1794.20712089 A.U. after 4 cycles NFock= 4 Conv=0.23D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000016 0.000000210 0.000000043 2 9 0.000000153 0.000000870 0.000000410 3 9 -0.000000078 0.000000700 0.000000146 4 8 -0.000000071 0.000000178 -0.000000139 5 7 0.000000470 -0.000000142 0.000000501 6 7 0.000000252 -0.000000316 0.000000455 7 7 0.000000551 -0.000000180 0.000000626 8 7 -0.000000009 -0.000000154 -0.000000149 9 7 -0.000000408 -0.000001662 -0.000000836 10 6 0.000000459 -0.000000441 0.000000470 11 6 0.000000437 0.000000119 0.000000618 12 6 0.000000363 0.000000260 0.000000349 13 6 0.000000086 0.000000180 0.000000262 14 6 -0.000000081 0.000000337 0.000000001 15 6 -0.000000308 0.000000614 -0.000000193 16 6 -0.000000257 0.000000267 -0.000000033 17 6 -0.000000069 -0.000000091 -0.000000210 18 6 -0.000000152 -0.000000209 -0.000000215 19 6 -0.000000386 -0.000001435 -0.000000749 20 6 -0.000000228 -0.000000525 -0.000000459 21 6 -0.000000199 -0.000000772 -0.000000376 22 6 -0.000000369 -0.000000996 -0.000000465 23 6 -0.000000264 -0.000001149 -0.000000609 24 6 -0.000000344 -0.000000894 -0.000000695 25 6 -0.000000339 -0.000000584 -0.000000506 26 6 0.000000167 0.000000493 0.000000271 27 6 0.000000075 0.000000457 0.000000099 28 6 0.000000035 0.000000794 0.000000027 29 6 0.000000127 0.000000940 0.000000457 30 6 0.000000230 0.000000980 0.000000469 31 6 0.000000154 0.000000874 0.000000147 32 1 0.000000508 -0.000000656 0.000000506 33 1 0.000000543 0.000000277 0.000000739 34 1 -0.000000082 -0.000000079 -0.000000112 35 1 0.000000051 0.000000585 0.000000187 36 1 -0.000000145 -0.000000183 -0.000000209 37 1 -0.000000106 -0.000000738 -0.000000272 38 1 -0.000000236 -0.000001217 -0.000000495 39 1 -0.000000404 -0.000000960 -0.000000722 40 1 -0.000000296 -0.000000464 -0.000000467 41 1 -0.000000039 0.000000278 0.000000041 42 1 0.000000156 0.000001129 0.000000438 43 1 0.000000309 0.000001171 0.000000584 44 1 0.000000363 0.000000250 0.000000571 45 1 0.000000249 -0.000000024 0.000000296 46 1 -0.000000302 0.000000435 -0.000000331 47 1 -0.000000315 0.000000690 -0.000000303 48 1 -0.000000239 0.000000781 -0.000000170 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001662 RMS 0.000000498 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000384 RMS 0.000000056 Search for a local minimum. Step number 249 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 249 DE= 1.82D-12 DEPred=-8.69D-12 R=-2.09D-01 Trust test=-2.09D-01 RLast= 5.75D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 ITU= 0 0 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 0 -1 0 ITU= 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 ITU= 0 0 -1 -1 -1 0 0 -1 0 -1 -1 -1 0 -1 0 0 0 -1 -1 0 ITU= -1 -1 0 0 -1 0 0 -1 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 Eigenvalues --- 0.00222 0.00286 0.00302 0.00402 0.00504 Eigenvalues --- 0.00813 0.00948 0.01268 0.01473 0.01637 Eigenvalues --- 0.01795 0.01929 0.02049 0.02068 0.02079 Eigenvalues --- 0.02129 0.02143 0.02154 0.02175 0.02186 Eigenvalues --- 0.02195 0.02202 0.02213 0.02229 0.02234 Eigenvalues --- 0.02255 0.02268 0.02290 0.02305 0.02413 Eigenvalues --- 0.02476 0.02502 0.03123 0.04586 0.04694 Eigenvalues --- 0.04884 0.05088 0.05497 0.05563 0.05582 Eigenvalues --- 0.05801 0.06104 0.06284 0.06627 0.07318 Eigenvalues --- 0.07400 0.08459 0.08638 0.09900 0.12600 Eigenvalues --- 0.15078 0.15507 0.15784 0.15944 0.15959 Eigenvalues --- 0.15994 0.16001 0.16002 0.16011 0.16021 Eigenvalues --- 0.16026 0.16121 0.16191 0.16967 0.18637 Eigenvalues --- 0.19119 0.19349 0.20690 0.21998 0.22062 Eigenvalues --- 0.22355 0.22818 0.23015 0.23409 0.23760 Eigenvalues --- 0.23982 0.24477 0.24678 0.24852 0.24981 Eigenvalues --- 0.25087 0.25173 0.25808 0.26404 0.26583 Eigenvalues --- 0.27226 0.28521 0.29405 0.30088 0.31096 Eigenvalues --- 0.32188 0.33623 0.34445 0.34502 0.34532 Eigenvalues --- 0.34671 0.34741 0.34816 0.34997 0.35354 Eigenvalues --- 0.35415 0.35439 0.35466 0.35496 0.35577 Eigenvalues --- 0.35686 0.35982 0.36126 0.36543 0.37110 Eigenvalues --- 0.39627 0.40892 0.41299 0.42137 0.42340 Eigenvalues --- 0.42872 0.44216 0.45320 0.45568 0.46570 Eigenvalues --- 0.46785 0.46879 0.47225 0.47366 0.47549 Eigenvalues --- 0.47935 0.48504 0.49181 0.51298 0.51475 Eigenvalues --- 0.52637 0.53756 0.54057 0.56218 0.59269 Eigenvalues --- 0.65091 0.67583 1.26679 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 249 248 247 246 245 244 243 242 241 240 RFO step: Lambda=-3.93165015D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.21648126D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001864 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28399 -0.00000 0.00000 -0.00000 -0.00000 3.28399 R2 3.24078 -0.00000 0.00000 -0.00000 -0.00000 3.24078 R3 2.56039 0.00000 0.00000 0.00000 0.00000 2.56040 R4 2.54003 -0.00000 0.00000 -0.00000 -0.00000 2.54003 R5 2.65202 -0.00000 0.00000 -0.00000 -0.00000 2.65202 R6 1.84701 0.00000 0.00000 0.00000 0.00000 1.84701 R7 2.55187 -0.00000 0.00000 -0.00000 -0.00000 2.55187 R8 2.54375 0.00000 0.00000 0.00000 0.00000 2.54375 R9 2.73198 -0.00000 0.00000 -0.00000 -0.00000 2.73198 R10 2.49770 0.00000 0.00000 0.00000 0.00000 2.49770 R11 2.56659 0.00000 0.00000 0.00000 0.00000 2.56659 R12 2.49785 -0.00000 0.00000 -0.00000 -0.00000 2.49785 R13 2.46561 0.00000 0.00000 0.00000 0.00000 2.46561 R14 2.60519 -0.00000 0.00000 0.00000 0.00000 2.60519 R15 2.19787 0.00000 0.00000 0.00000 0.00000 2.19787 R16 2.04441 0.00000 0.00000 0.00000 0.00000 2.04441 R17 2.04293 -0.00000 0.00000 -0.00000 -0.00000 2.04293 R18 2.93706 0.00000 0.00000 0.00000 0.00000 2.93706 R19 2.06209 -0.00000 0.00000 -0.00000 -0.00000 2.06209 R20 2.06233 -0.00000 0.00000 -0.00000 -0.00000 2.06233 R21 2.95973 0.00000 0.00000 0.00000 0.00000 2.95973 R22 2.88182 0.00000 0.00000 0.00000 0.00000 2.88182 R23 2.89967 0.00000 0.00000 0.00000 0.00000 2.89967 R24 2.84265 -0.00000 0.00000 0.00000 0.00000 2.84265 R25 2.06638 -0.00000 0.00000 -0.00000 -0.00000 2.06638 R26 2.06435 0.00000 0.00000 0.00000 0.00000 2.06435 R27 2.06555 -0.00000 0.00000 -0.00000 -0.00000 2.06555 R28 2.06492 0.00000 0.00000 0.00000 0.00000 2.06492 R29 2.59246 -0.00000 0.00000 0.00000 0.00000 2.59246 R30 2.04197 -0.00000 0.00000 -0.00000 -0.00000 2.04197 R31 2.77702 -0.00000 0.00000 -0.00000 -0.00000 2.77702 R32 2.70086 0.00000 0.00000 -0.00000 -0.00000 2.70086 R33 2.65142 0.00000 0.00000 0.00000 0.00000 2.65142 R34 2.65026 -0.00000 0.00000 -0.00000 -0.00000 2.65026 R35 2.61765 -0.00000 0.00000 -0.00000 -0.00000 2.61765 R36 2.05050 -0.00000 0.00000 -0.00000 -0.00000 2.05050 R37 2.65080 0.00000 0.00000 0.00000 0.00000 2.65080 R38 2.04971 0.00000 0.00000 0.00000 0.00000 2.04971 R39 2.64891 0.00000 0.00000 0.00000 0.00000 2.64891 R40 2.61958 0.00000 0.00000 0.00000 0.00000 2.61958 R41 2.04993 0.00000 0.00000 0.00000 0.00000 2.04993 R42 2.04882 -0.00000 0.00000 -0.00000 -0.00000 2.04882 R43 2.63789 0.00000 0.00000 0.00000 0.00000 2.63789 R44 2.63943 0.00000 0.00000 0.00000 0.00000 2.63943 R45 2.62049 0.00000 0.00000 0.00000 0.00000 2.62049 R46 2.04610 0.00000 0.00000 0.00000 0.00000 2.04610 R47 2.61997 -0.00000 0.00000 -0.00000 -0.00000 2.61997 R48 2.62934 -0.00000 0.00000 -0.00000 -0.00000 2.62934 R49 2.04877 -0.00000 0.00000 -0.00000 -0.00000 2.04877 R50 2.61846 -0.00000 0.00000 -0.00000 -0.00000 2.61846 R51 2.04931 -0.00000 0.00000 -0.00000 -0.00000 2.04931 A1 1.56409 -0.00000 0.00000 0.00000 0.00000 1.56409 A2 1.85758 0.00000 0.00000 -0.00000 -0.00000 1.85758 A3 1.91338 0.00000 0.00000 0.00000 0.00000 1.91338 A4 2.11061 -0.00000 0.00000 -0.00000 -0.00000 2.11061 A5 2.25878 -0.00000 0.00000 -0.00000 -0.00000 2.25878 A6 1.78734 -0.00000 0.00000 -0.00000 -0.00000 1.78733 A7 1.78476 -0.00000 0.00000 0.00000 0.00000 1.78476 A8 1.96107 -0.00000 0.00000 -0.00000 -0.00000 1.96107 A9 2.01072 0.00000 0.00000 0.00000 0.00000 2.01072 A10 2.12132 -0.00000 0.00000 -0.00000 -0.00000 2.12132 A11 2.15113 0.00000 0.00000 0.00000 0.00000 2.15113 A12 1.92858 -0.00000 0.00000 -0.00000 -0.00000 1.92858 A13 2.14607 0.00000 0.00000 0.00000 0.00000 2.14607 A14 2.20848 0.00000 0.00000 0.00000 0.00000 2.20848 A15 1.96939 -0.00000 0.00000 -0.00000 -0.00000 1.96939 A16 1.89858 0.00000 0.00000 0.00000 0.00000 1.89858 A17 1.85784 0.00000 0.00000 -0.00000 -0.00000 1.85784 A18 1.92835 0.00000 0.00000 0.00000 0.00000 1.92835 A19 1.91199 0.00000 0.00000 -0.00000 -0.00000 1.91199 A20 1.89515 -0.00000 0.00000 -0.00000 -0.00000 1.89515 A21 1.91794 -0.00000 0.00000 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D121 3.13882 0.00000 0.00000 0.00000 0.00000 3.13882 D122 -0.00061 0.00000 0.00000 0.00000 0.00000 -0.00061 D123 -0.00349 0.00000 0.00000 0.00000 0.00000 -0.00349 D124 3.14026 0.00000 0.00000 0.00000 0.00000 3.14026 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000120 0.000006 NO RMS Displacement 0.000019 0.000004 NO Predicted change in Energy=-8.106810D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965006 7.977806 6.696179 2 9 0 -2.000555 10.814036 2.790445 3 9 0 2.384593 9.355874 -0.047430 4 8 0 1.084285 8.430108 4.473324 5 7 0 1.112234 11.209731 5.093614 6 7 0 2.117111 10.937276 5.953586 7 7 0 2.694599 12.634670 4.573018 8 7 0 -0.488045 7.380430 6.491699 9 7 0 3.764726 4.202469 11.976111 10 6 0 3.038856 11.816497 5.600997 11 6 0 1.474418 12.219245 4.280177 12 6 0 -0.110568 10.438700 5.111384 13 6 0 -0.053999 9.196426 4.179094 14 6 0 -1.351653 8.342117 4.377332 15 6 0 -1.365908 7.116379 3.454369 16 6 0 -1.473553 7.894171 5.808172 17 6 0 -2.183211 7.277920 8.052647 18 6 0 -0.863215 7.031636 7.771603 19 6 0 2.980869 4.684906 11.265097 20 6 0 0.124511 6.436284 8.682369 21 6 0 -0.109843 6.366560 10.063973 22 6 0 0.820460 5.791100 10.913779 23 6 0 2.016713 5.277022 10.391875 24 6 0 2.266429 5.348594 9.014410 25 6 0 1.326446 5.923439 8.173222 26 6 0 0.067773 9.647530 2.727445 27 6 0 1.184456 9.289982 1.969986 28 6 0 1.297013 9.716447 0.655300 29 6 0 0.330568 10.498859 0.042114 30 6 0 -0.788109 10.862855 0.785097 31 6 0 -0.898399 10.436320 2.098821 32 1 0 3.991817 11.872387 6.110068 33 1 0 0.826378 12.616673 3.511537 34 1 0 0.907645 7.989445 5.327673 35 1 0 -2.211413 8.975230 4.141368 36 1 0 -2.733404 7.070023 8.959113 37 1 0 -1.019837 6.780950 10.485378 38 1 0 0.631566 5.744511 11.980850 39 1 0 3.191768 4.951530 8.610887 40 1 0 1.515264 5.972362 7.106721 41 1 0 1.959306 8.679500 2.416378 42 1 0 0.452556 10.813418 -0.988216 43 1 0 -1.576566 11.472911 0.358251 44 1 0 -0.940311 11.089424 4.830622 45 1 0 -0.256495 10.114574 6.143208 46 1 0 -0.483926 6.497377 3.634077 47 1 0 -2.259253 6.513441 3.636410 48 1 0 -1.368447 7.423869 2.405820 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.922309 0.000000 3 F 8.717428 5.423033 0.000000 4 O 4.641381 4.246343 4.794273 0.000000 5 N 5.444028 3.892380 5.611240 2.848130 0.000000 6 N 5.927716 5.193826 6.211648 3.089304 1.350393 7 N 7.630552 5.341980 5.674077 4.503487 2.192111 8 N 2.556170 5.270353 7.410441 2.765481 4.379393 9 N 9.349873 12.701486 13.154006 9.019396 10.173799 10 C 7.209808 5.856603 6.195761 4.069352 2.082660 11 C 6.598133 4.033529 5.268348 3.814063 1.346097 12 C 4.088446 3.016569 5.831955 2.422651 1.445700 13 C 4.036671 2.886882 4.882177 1.403391 2.499969 14 C 2.848277 3.008266 5.879265 2.439416 3.847988 15 C 3.715980 3.810018 5.598588 2.961013 5.058047 16 C 1.737810 4.232023 7.163095 2.934549 4.264952 17 C 1.714949 6.342575 9.528587 4.981528 5.922412 18 C 2.543481 6.357045 8.779955 4.077637 5.341395 19 C 8.189727 11.584496 12.253438 7.984469 9.173458 20 C 3.983259 7.641687 9.478468 4.755267 6.053144 21 C 4.700010 8.732642 10.835067 6.077790 7.046576 22 C 6.074502 9.958743 11.631948 6.965158 7.957449 23 C 6.765347 10.226373 11.213896 6.770570 8.005416 24 C 6.297211 9.317508 9.909046 5.613792 7.145469 25 C 4.981831 7.997572 8.971087 4.475631 6.121662 26 C 5.266553 2.375434 3.626658 2.358708 3.021610 27 C 6.424698 3.624940 2.348326 2.648796 3.667112 28 C 7.594729 4.078909 1.344125 4.034505 4.686435 29 C 7.841754 3.617567 2.352329 4.948074 5.160814 30 C 6.928441 2.343892 3.609727 4.798660 4.721753 31 C 5.608107 1.354903 4.068389 3.687030 3.689119 32 H 7.994290 6.931705 6.843303 4.793951 3.124786 33 H 6.784956 3.429435 5.072188 4.303356 2.136391 34 H 4.107355 4.782621 5.739358 0.977393 3.235256 35 H 2.844261 2.291432 6.230103 3.356930 4.116600 36 H 2.449199 7.253080 10.608337 6.045402 6.846035 37 H 4.424270 8.742973 11.364876 6.579654 7.295953 38 H 6.771313 10.820891 12.680479 7.986259 8.805321 39 H 7.122522 9.757394 9.747627 5.801846 7.474005 40 H 4.925766 7.377874 7.961517 3.627814 5.625394 41 H 6.561853 4.514052 2.590116 2.249196 3.779840 42 H 8.875267 4.505112 2.596590 5.992300 6.130326 43 H 7.369726 2.555279 4.509679 5.768241 5.451842 44 H 4.154740 2.315660 6.152688 3.361341 2.072819 45 H 3.493936 3.843438 6.773107 2.724635 2.043143 46 H 4.209976 4.652465 5.472924 2.626608 5.185003 47 H 3.464771 4.390637 6.573842 3.943764 5.962005 48 H 4.611185 3.469975 4.882252 3.361991 5.264101 6 7 8 9 10 6 N 0.000000 7 N 2.262876 0.000000 8 N 4.441572 6.435651 0.000000 9 N 9.183848 11.271777 7.633103 0.000000 10 C 1.321727 1.358182 5.736817 9.957027 0.000000 11 C 2.203814 1.321808 5.670646 11.346436 2.086681 12 C 2.433194 3.602927 3.376504 10.051515 3.472307 13 C 3.300470 4.419445 2.972269 10.015775 4.295618 14 C 4.609962 5.902242 2.478146 10.052634 5.731077 15 C 5.742540 6.941947 3.172655 10.365054 6.789777 16 C 4.708980 6.432062 1.304747 8.894475 5.982423 17 C 6.024094 8.037140 2.306654 7.760793 7.340248 18 C 5.238469 7.367698 1.378609 6.862937 6.544661 19 C 8.249264 10.395413 6.487260 1.163064 9.107414 20 C 5.628112 7.868424 2.462858 5.393499 6.850909 21 C 6.538046 8.792308 3.732574 4.832375 7.715845 22 C 7.264154 9.515886 4.877801 3.510128 8.333807 23 C 7.193536 9.404978 5.090139 2.592299 8.170803 24 C 6.373720 8.543781 4.252006 3.511433 7.354033 25 C 5.539900 7.737824 2.871014 4.834140 6.654083 26 C 4.033759 4.385130 4.429253 11.351385 4.667874 27 C 4.410498 4.499250 5.185513 11.517948 4.796491 28 C 5.498620 5.081120 6.535057 12.831770 5.648376 29 C 6.191078 5.538901 7.210539 13.923298 6.322355 30 C 5.929513 5.442145 6.691983 13.795936 6.224789 31 C 4.919703 4.885083 5.366958 12.576426 5.447211 32 H 2.100819 2.150900 6.355508 9.658658 1.081856 33 H 3.232641 2.148794 6.166629 12.291530 3.146614 34 H 3.247196 5.033967 1.916718 8.167364 4.388974 35 H 5.086244 6.135697 3.322264 10.948821 6.145619 36 H 6.893209 8.925601 3.350540 7.716919 8.192981 37 H 6.903088 9.111480 4.073284 5.635858 8.104745 38 H 8.093179 10.325035 5.836140 3.492077 9.130530 39 H 6.636663 8.693802 4.891987 3.494868 7.497372 40 H 5.132476 7.224737 2.524709 5.648324 6.224343 41 H 4.199321 4.564551 4.928017 10.709427 4.598693 42 H 7.139657 6.266661 8.283675 14.924774 7.149324 43 H 6.725915 6.112021 7.453353 14.709296 6.993322 44 H 3.260679 3.958120 4.089054 10.982965 4.117751 45 H 2.519286 4.186327 2.765973 9.227457 3.748316 46 H 5.644309 6.975027 2.990953 9.638836 6.676212 47 H 6.640194 7.930153 3.470089 10.544170 7.749320 48 H 6.089317 6.953958 4.179880 11.327724 6.994902 11 12 13 14 15 11 C 0.000000 12 C 2.524565 0.000000 13 C 3.388763 1.554224 0.000000 14 C 4.798775 2.544560 1.566221 0.000000 15 C 5.898191 3.919107 2.563772 1.534438 0.000000 16 C 5.452666 2.969489 2.522874 1.504267 2.481318 17 C 7.212938 4.789301 4.818571 3.915603 4.673141 18 C 6.675768 4.387634 4.271682 3.671104 4.347228 19 C 10.383871 8.973924 8.931723 8.921168 9.263584 20 C 7.392170 5.369034 5.284859 4.934025 5.478673 21 C 8.379505 6.411744 6.530166 6.146771 6.769549 22 C 9.260312 7.492315 7.597164 7.345127 7.885389 23 C 9.265064 7.684519 7.632053 7.544231 7.934377 24 C 8.381294 6.840534 6.600794 6.599560 6.872627 25 C 7.403707 5.641582 5.345197 5.237461 5.562324 26 C 3.317129 2.518118 1.524994 2.537912 2.998430 27 C 3.741877 3.586785 2.534301 3.622929 3.665010 28 C 4.408538 4.728596 3.809564 4.770507 4.656854 29 C 4.714796 5.088784 4.354173 5.125965 5.095359 30 C 4.378860 4.399515 3.851639 4.424461 4.636265 31 C 3.683395 3.113876 2.564738 3.127737 3.616363 32 H 3.131471 4.458967 5.220925 6.634595 7.640521 33 H 1.081069 2.860235 3.594271 4.874961 5.921370 34 H 4.394279 2.661276 1.923745 2.476278 3.072548 35 H 4.912052 2.737924 2.169051 1.093480 2.154571 36 H 8.130972 5.747371 5.877873 4.951785 5.672248 37 H 8.619796 6.563971 6.821773 6.313126 7.047507 38 H 10.096184 8.353187 8.558803 8.276122 8.864130 39 H 8.632730 7.298012 6.942258 7.075432 7.214475 40 H 6.856717 5.154888 4.629058 4.613514 4.790574 41 H 4.029722 3.826515 2.725395 3.862851 3.818091 42 H 5.547658 6.136989 5.438046 6.176699 6.058999 43 H 5.024642 5.080455 4.701003 5.099556 5.348804 44 H 2.722205 1.091211 2.189402 2.814671 4.226145 45 H 3.300998 1.091336 2.177555 2.731171 4.177299 46 H 6.082133 4.225620 2.786888 2.169895 1.092406 47 H 6.849156 4.711693 3.515118 2.171810 1.093040 48 H 5.881388 4.241644 2.830941 2.174930 1.092708 16 17 18 19 20 16 C 0.000000 17 C 2.433321 0.000000 18 C 2.229695 1.371871 0.000000 19 C 7.740755 6.611450 5.699879 0.000000 20 C 3.597256 2.535839 1.469538 4.230437 0.000000 21 C 4.722832 3.029003 2.502969 3.717952 1.403073 22 C 5.979349 4.406670 3.774514 2.452439 2.424829 23 C 6.327856 5.207201 4.270654 1.429236 2.801202 24 C 5.545033 4.944349 3.764555 2.452855 2.425106 25 C 4.161399 3.763888 2.486768 3.718974 1.402459 26 C 3.865337 6.248180 5.757878 10.295885 6.765828 27 C 4.872881 7.237980 6.553766 10.527721 7.370425 28 C 6.127709 8.531068 7.906742 11.862528 8.750318 29 C 6.579261 8.992340 8.555218 12.914391 9.549920 30 C 5.874879 8.222856 7.968385 12.735881 9.099138 31 C 4.533498 6.861070 6.616160 11.495569 7.771083 32 H 6.766654 7.938117 7.054424 8.902596 7.150105 33 H 5.732908 7.627685 7.224647 11.299223 8.088715 34 H 2.431061 4.181524 3.166408 7.104312 3.778835 35 H 2.119283 4.263773 4.332874 9.803784 5.702935 36 H 3.492116 1.080562 2.215685 6.607516 2.940389 37 H 4.829220 2.742005 2.729825 4.583341 2.163138 38 H 6.866914 5.070018 4.648529 2.674751 3.408171 39 H 6.187048 5.883377 4.634019 2.675892 3.408471 40 H 3.783200 4.034597 2.687246 4.593216 2.152228 41 H 4.889327 7.133891 6.273795 9.762181 6.903704 42 H 7.643480 10.059037 9.631591 13.931787 10.620128 43 H 6.520708 8.784629 8.671308 13.631086 9.876852 44 H 3.383725 5.143327 5.012081 9.889185 6.133638 45 H 2.554147 3.924895 3.538967 8.136066 4.485791 46 H 2.767144 4.797977 4.189082 8.574515 5.085192 47 H 2.690779 4.482562 4.395141 9.433943 5.581217 48 H 3.436310 5.707171 5.403770 10.242326 6.526814 21 22 23 24 25 21 C 0.000000 22 C 1.385203 0.000000 23 C 2.411816 1.402741 0.000000 24 C 2.790073 2.427806 1.401745 0.000000 25 C 2.415414 2.790016 2.411793 1.386223 0.000000 26 C 8.038715 9.080453 9.035662 7.927223 6.716367 27 C 8.702542 9.610728 9.366148 8.144269 7.059314 28 C 10.085837 10.994173 10.725081 9.481173 8.420625 29 C 10.849309 11.857321 11.714445 10.524965 9.383025 30 C 10.333163 11.441171 11.461185 10.366238 9.135293 31 C 8.979332 10.111183 10.192693 9.150217 7.887609 32 H 7.922822 8.373481 8.107635 7.346567 6.837455 33 H 9.103561 10.068845 10.130470 9.229319 8.171949 34 H 5.108970 6.003740 5.850933 4.734176 3.541317 35 H 6.804337 8.074434 8.403727 7.546529 6.171363 36 H 2.932345 4.252800 5.275535 5.288167 4.291231 37 H 1.085076 2.133078 3.389864 3.874911 3.403885 38 H 2.147335 1.084662 2.159171 3.410175 3.874649 39 H 3.874843 3.410468 2.158384 1.084778 2.148391 40 H 3.397309 3.874184 3.395171 2.143039 1.084191 41 H 8.253288 9.046858 8.671142 7.397519 6.413862 42 H 11.926513 12.923486 12.751656 11.541532 10.421493 43 H 11.064680 12.224887 12.327786 11.278518 10.014884 44 H 7.098104 8.256957 8.570621 7.793869 6.557329 45 H 5.426003 6.527680 6.827925 6.109298 4.918564 46 H 6.442097 7.429287 7.308234 6.150783 4.920435 47 H 6.779019 7.935143 8.090051 7.124714 5.812745 48 H 7.832579 8.935469 8.935621 7.822567 6.540387 26 27 28 29 30 26 C 0.000000 27 C 1.395911 0.000000 28 C 2.410304 1.386701 0.000000 29 C 2.829280 2.430473 1.386428 0.000000 30 C 2.445868 2.787276 2.383030 1.391386 0.000000 31 C 1.396728 2.380961 2.724299 2.396730 1.385629 32 H 5.638284 5.629420 6.454807 7.218822 7.226491 33 H 3.163241 3.683948 4.097670 4.094858 3.621591 34 H 3.196218 3.611383 4.996520 5.879397 5.636228 35 H 2.765113 4.043006 5.001113 5.058359 4.105299 36 H 7.302316 8.314190 9.602142 10.032832 9.218693 37 H 8.341803 9.146915 10.517384 11.167282 10.526685 38 H 10.058673 10.634540 12.020282 12.854098 12.391844 39 H 8.150254 8.182483 9.464983 10.601094 10.584242 40 H 5.897469 6.123894 7.462348 8.473567 8.317775 41 H 2.147496 1.082750 2.148322 3.405875 3.869937 42 H 3.913246 3.406977 2.148860 1.084163 2.164793 43 H 3.413056 3.871190 3.380956 2.164689 1.084449 44 H 2.742015 3.991975 4.931937 4.989360 4.054723 45 H 3.462761 4.491334 5.717432 6.141308 5.436166 46 H 3.324126 3.653949 4.733632 5.438516 5.221745 47 H 4.007964 4.727079 5.638554 5.959000 5.404780 48 H 2.666615 3.192122 3.927457 4.234303 3.845798 31 32 33 34 35 31 C 0.000000 32 H 6.485878 0.000000 33 H 3.118423 4.162490 0.000000 34 H 4.435592 5.020110 4.971538 0.000000 35 H 2.833864 7.123858 4.783823 3.479599 0.000000 36 H 7.858932 8.741187 8.550640 5.223977 5.207010 37 H 9.149361 8.377514 9.278934 5.637159 6.817710 38 H 11.045739 9.127334 10.908428 7.027141 8.943017 39 H 9.445602 7.402191 9.505411 5.022514 8.084623 40 H 7.129639 6.475872 7.585959 2.757324 5.630155 41 H 3.369531 5.288570 4.240782 3.171404 4.523045 42 H 3.390734 8.002088 4.862021 6.933425 6.065336 43 H 2.136356 8.015602 4.126203 6.557514 4.577490 44 H 2.809100 5.155181 2.682100 3.643058 2.561365 45 H 4.107631 4.597734 3.789301 2.556657 3.021121 46 H 4.247832 7.419807 6.259209 2.651604 3.062893 47 H 4.427762 8.597276 6.840040 3.881777 2.513498 48 H 3.064319 7.889436 5.745004 3.746691 2.475770 36 37 38 39 40 36 H 0.000000 37 H 2.312868 0.000000 38 H 4.712844 2.457188 0.000000 39 H 6.302138 4.959649 4.305822 0.000000 40 H 4.763129 4.300683 4.958828 2.472909 0.000000 41 H 8.210927 8.808435 10.092381 7.334075 5.433698 42 H 11.095616 12.250391 13.925607 11.576173 9.491742 43 H 9.731317 11.175112 13.144399 11.548655 9.238901 44 H 6.034501 7.109538 9.064472 8.308924 6.115128 45 H 4.830496 5.527221 7.346030 6.681091 4.607104 46 H 5.808966 6.878076 8.454569 6.377225 4.041244 47 H 5.372687 6.965347 8.864410 7.543117 5.155851 48 H 6.703280 8.112590 9.924791 8.087699 5.702730 41 42 43 44 45 41 H 0.000000 42 H 4.291290 0.000000 43 H 4.953930 2.522942 0.000000 44 H 4.477062 5.989585 4.533651 0.000000 45 H 4.567108 7.200579 6.087150 1.772235 0.000000 46 H 3.494829 6.393028 6.056471 4.767275 4.408127 47 H 4.896583 6.872472 5.984040 4.909722 4.823197 48 H 3.556777 5.130748 4.542091 4.415797 4.737552 46 47 48 46 H 0.000000 47 H 1.775401 0.000000 48 H 1.774650 1.771091 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2295882 0.0722157 0.0655256 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2351555864 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-53453.chk" B after Tr= -0.000010 -0.000006 0.000009 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40649283. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1853. Iteration 1 A*A^-1 deviation from orthogonality is 3.33D-15 for 3015 2545. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1853. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3136 1504. Error on total polarization charges = 0.00935 SCF Done: E(RAPF) = -1794.20712089 A.U. after 3 cycles NFock= 3 Conv=0.65D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000032 0.000000275 -0.000000061 2 9 0.000000380 0.000000742 0.000000513 3 9 0.000000038 0.000000688 0.000000033 4 8 -0.000000016 -0.000000028 0.000000065 5 7 0.000000230 0.000000067 0.000000395 6 7 0.000000483 -0.000000385 0.000000361 7 7 0.000000542 -0.000000205 0.000000736 8 7 -0.000000227 0.000000010 -0.000000227 9 7 -0.000000500 -0.000001630 -0.000000913 10 6 0.000000494 -0.000000342 0.000000531 11 6 0.000000591 0.000000008 0.000000635 12 6 0.000000158 -0.000000021 0.000000349 13 6 0.000000044 0.000000384 -0.000000024 14 6 -0.000000023 0.000000523 0.000000025 15 6 -0.000000204 0.000000593 -0.000000226 16 6 0.000000015 0.000000151 -0.000000130 17 6 -0.000000148 -0.000000114 -0.000000124 18 6 -0.000000160 -0.000000300 -0.000000182 19 6 -0.000000233 -0.000001496 -0.000000615 20 6 -0.000000200 -0.000000561 -0.000000295 21 6 -0.000000181 -0.000000741 -0.000000398 22 6 -0.000000227 -0.000001042 -0.000000506 23 6 -0.000000450 -0.000001064 -0.000000691 24 6 -0.000000362 -0.000000918 -0.000000658 25 6 -0.000000283 -0.000000653 -0.000000480 26 6 0.000000037 0.000000559 0.000000105 27 6 -0.000000076 0.000000561 0.000000161 28 6 0.000000063 0.000000634 0.000000380 29 6 0.000000162 0.000001002 0.000000222 30 6 0.000000154 0.000001022 0.000000454 31 6 0.000000206 0.000000666 0.000000647 32 1 0.000000468 -0.000000621 0.000000502 33 1 0.000000520 0.000000276 0.000000714 34 1 -0.000000074 -0.000000038 -0.000000107 35 1 0.000000019 0.000000606 0.000000114 36 1 -0.000000086 -0.000000198 -0.000000152 37 1 -0.000000115 -0.000000680 -0.000000279 38 1 -0.000000203 -0.000001204 -0.000000494 39 1 -0.000000426 -0.000000993 -0.000000703 40 1 -0.000000338 -0.000000468 -0.000000505 41 1 -0.000000082 0.000000357 -0.000000076 42 1 0.000000157 0.000001151 0.000000362 43 1 0.000000256 0.000001203 0.000000564 44 1 0.000000339 0.000000335 0.000000426 45 1 0.000000239 -0.000000050 0.000000313 46 1 -0.000000367 0.000000450 -0.000000351 47 1 -0.000000349 0.000000697 -0.000000282 48 1 -0.000000233 0.000000791 -0.000000127 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001630 RMS 0.000000499 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000399 RMS 0.000000059 Search for a local minimum. Step number 250 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 250 DE= -7.28D-12 DEPred=-8.11D-12 R= 8.98D-01 Trust test= 8.98D-01 RLast= 5.53D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 ITU= -1 0 0 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 0 -1 ITU= 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 ITU= -1 0 0 -1 -1 -1 0 0 -1 0 -1 -1 -1 0 -1 0 0 0 -1 -1 ITU= 0 -1 -1 0 0 -1 0 0 -1 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 Eigenvalues --- 0.00222 0.00286 0.00302 0.00402 0.00504 Eigenvalues --- 0.00813 0.00948 0.01268 0.01473 0.01637 Eigenvalues --- 0.01795 0.01929 0.02049 0.02068 0.02079 Eigenvalues --- 0.02129 0.02143 0.02154 0.02175 0.02186 Eigenvalues --- 0.02195 0.02202 0.02213 0.02229 0.02234 Eigenvalues --- 0.02255 0.02268 0.02290 0.02305 0.02413 Eigenvalues --- 0.02476 0.02502 0.03123 0.04586 0.04694 Eigenvalues --- 0.04884 0.05088 0.05497 0.05563 0.05582 Eigenvalues --- 0.05801 0.06104 0.06284 0.06627 0.07318 Eigenvalues --- 0.07400 0.08459 0.08638 0.09900 0.12600 Eigenvalues --- 0.15078 0.15507 0.15784 0.15944 0.15959 Eigenvalues --- 0.15994 0.16001 0.16002 0.16011 0.16021 Eigenvalues --- 0.16026 0.16121 0.16191 0.16967 0.18637 Eigenvalues --- 0.19119 0.19349 0.20690 0.21998 0.22062 Eigenvalues --- 0.22355 0.22818 0.23015 0.23409 0.23760 Eigenvalues --- 0.23982 0.24477 0.24678 0.24852 0.24981 Eigenvalues --- 0.25087 0.25173 0.25808 0.26404 0.26583 Eigenvalues --- 0.27226 0.28521 0.29405 0.30088 0.31096 Eigenvalues --- 0.32188 0.33623 0.34445 0.34502 0.34532 Eigenvalues --- 0.34671 0.34741 0.34816 0.34997 0.35354 Eigenvalues --- 0.35415 0.35439 0.35466 0.35496 0.35577 Eigenvalues --- 0.35686 0.35982 0.36126 0.36543 0.37110 Eigenvalues --- 0.39627 0.40892 0.41299 0.42137 0.42340 Eigenvalues --- 0.42872 0.44216 0.45320 0.45568 0.46570 Eigenvalues --- 0.46785 0.46879 0.47225 0.47366 0.47549 Eigenvalues --- 0.47935 0.48504 0.49181 0.51298 0.51475 Eigenvalues --- 0.52637 0.53756 0.54057 0.56218 0.59269 Eigenvalues --- 0.65091 0.67583 1.26679 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 250 249 248 247 246 245 244 243 242 241 RFO step: Lambda=-4.54823628D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.21648123D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002118 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28399 0.00000 0.00000 0.00000 0.00000 3.28399 R2 3.24078 0.00000 0.00000 0.00000 0.00000 3.24078 R3 2.56040 -0.00000 0.00000 -0.00000 -0.00000 2.56039 R4 2.54003 0.00000 0.00000 0.00000 0.00000 2.54003 R5 2.65202 0.00000 0.00000 0.00000 0.00000 2.65202 R6 1.84701 -0.00000 0.00000 0.00000 0.00000 1.84701 R7 2.55187 0.00000 0.00000 0.00000 0.00000 2.55187 R8 2.54375 -0.00000 0.00000 -0.00000 -0.00000 2.54375 R9 2.73198 0.00000 0.00000 0.00000 0.00000 2.73198 R10 2.49770 0.00000 0.00000 -0.00000 -0.00000 2.49770 R11 2.56659 -0.00000 0.00000 -0.00000 -0.00000 2.56659 R12 2.49785 -0.00000 0.00000 0.00000 0.00000 2.49785 R13 2.46561 -0.00000 0.00000 -0.00000 -0.00000 2.46561 R14 2.60519 0.00000 0.00000 -0.00000 -0.00000 2.60519 R15 2.19787 -0.00000 0.00000 -0.00000 -0.00000 2.19787 R16 2.04441 -0.00000 0.00000 -0.00000 -0.00000 2.04441 R17 2.04293 0.00000 0.00000 0.00000 0.00000 2.04293 R18 2.93706 -0.00000 0.00000 -0.00000 -0.00000 2.93706 R19 2.06209 0.00000 0.00000 0.00000 0.00000 2.06209 R20 2.06233 0.00000 0.00000 0.00000 0.00000 2.06233 R21 2.95973 -0.00000 0.00000 -0.00000 -0.00000 2.95973 R22 2.88182 -0.00000 0.00000 -0.00000 -0.00000 2.88182 R23 2.89967 -0.00000 0.00000 -0.00000 -0.00000 2.89967 R24 2.84265 0.00000 0.00000 -0.00000 -0.00000 2.84265 R25 2.06638 0.00000 0.00000 0.00000 0.00000 2.06638 R26 2.06435 -0.00000 0.00000 -0.00000 -0.00000 2.06435 R27 2.06555 0.00000 0.00000 0.00000 0.00000 2.06555 R28 2.06492 -0.00000 0.00000 -0.00000 -0.00000 2.06492 R29 2.59246 0.00000 0.00000 -0.00000 -0.00000 2.59246 R30 2.04197 0.00000 0.00000 0.00000 0.00000 2.04197 R31 2.77702 0.00000 0.00000 0.00000 0.00000 2.77702 R32 2.70086 0.00000 0.00000 0.00000 0.00000 2.70086 R33 2.65142 -0.00000 0.00000 -0.00000 -0.00000 2.65142 R34 2.65026 0.00000 0.00000 0.00000 0.00000 2.65026 R35 2.61765 0.00000 0.00000 0.00000 0.00000 2.61765 R36 2.05050 0.00000 0.00000 0.00000 0.00000 2.05050 R37 2.65080 -0.00000 0.00000 -0.00000 -0.00000 2.65080 R38 2.04971 0.00000 0.00000 0.00000 0.00000 2.04971 R39 2.64891 0.00000 0.00000 0.00000 0.00000 2.64891 R40 2.61958 0.00000 0.00000 -0.00000 -0.00000 2.61958 R41 2.04993 0.00000 0.00000 -0.00000 -0.00000 2.04993 R42 2.04882 0.00000 0.00000 0.00000 0.00000 2.04882 R43 2.63789 -0.00000 0.00000 -0.00000 -0.00000 2.63789 R44 2.63943 -0.00000 0.00000 -0.00000 -0.00000 2.63943 R45 2.62049 -0.00000 0.00000 -0.00000 -0.00000 2.62049 R46 2.04610 -0.00000 0.00000 -0.00000 -0.00000 2.04610 R47 2.61997 0.00000 0.00000 0.00000 0.00000 2.61997 R48 2.62934 0.00000 0.00000 0.00000 0.00000 2.62934 R49 2.04877 0.00000 0.00000 0.00000 0.00000 2.04877 R50 2.61846 0.00000 0.00000 0.00000 0.00000 2.61846 R51 2.04931 0.00000 0.00000 0.00000 0.00000 2.04931 A1 1.56409 0.00000 0.00000 0.00000 0.00000 1.56409 A2 1.85758 -0.00000 0.00000 0.00000 0.00000 1.85758 A3 1.91338 -0.00000 0.00000 -0.00000 -0.00000 1.91338 A4 2.11061 0.00000 0.00000 0.00000 0.00000 2.11061 A5 2.25878 0.00000 0.00000 0.00000 0.00000 2.25878 A6 1.78733 0.00000 0.00000 0.00000 0.00000 1.78734 A7 1.78476 0.00000 0.00000 -0.00000 -0.00000 1.78476 A8 1.96107 0.00000 0.00000 0.00000 0.00000 1.96107 A9 2.01072 -0.00000 0.00000 -0.00000 -0.00000 2.01072 A10 2.12132 0.00000 0.00000 0.00000 0.00000 2.12132 A11 2.15113 0.00000 0.00000 -0.00000 -0.00000 2.15113 A12 1.92858 0.00000 0.00000 0.00000 0.00000 1.92858 A13 2.14607 -0.00000 0.00000 -0.00000 -0.00000 2.14607 A14 2.20848 -0.00000 0.00000 -0.00000 -0.00000 2.20848 A15 1.96939 0.00000 0.00000 0.00000 0.00000 1.96939 A16 1.89858 -0.00000 0.00000 -0.00000 -0.00000 1.89858 A17 1.85784 -0.00000 0.00000 0.00000 0.00000 1.85784 A18 1.92835 -0.00000 0.00000 -0.00000 -0.00000 1.92835 A19 1.91199 -0.00000 0.00000 0.00000 0.00000 1.91199 A20 1.89515 0.00000 0.00000 0.00000 0.00000 1.89515 A21 1.91794 0.00000 0.00000 0.00000 0.00000 1.91794 A22 1.92584 0.00000 0.00000 -0.00000 -0.00000 1.92584 A23 1.87164 0.00000 0.00000 0.00000 0.00000 1.87165 A24 1.90699 -0.00000 0.00000 -0.00000 -0.00000 1.90699 A25 1.91502 -0.00000 0.00000 -0.00000 -0.00000 1.91502 A26 1.92623 -0.00000 0.00000 -0.00000 -0.00000 1.92623 A27 1.94689 0.00000 0.00000 0.00000 0.00000 1.94689 A28 1.92833 -0.00000 0.00000 -0.00000 -0.00000 1.92833 A29 1.88421 -0.00000 0.00000 0.00000 0.00000 1.88421 A30 1.91082 0.00000 0.00000 0.00000 0.00000 1.91082 A31 1.90224 -0.00000 0.00000 -0.00000 -0.00000 1.90224 A32 1.89015 0.00000 0.00000 0.00000 0.00000 1.89015 A33 1.92431 0.00000 0.00000 0.00000 0.00000 1.92431 A34 1.92629 -0.00000 0.00000 -0.00000 -0.00000 1.92629 A35 1.93096 -0.00000 0.00000 -0.00000 -0.00000 1.93095 A36 1.89643 -0.00000 0.00000 0.00000 0.00000 1.89643 A37 1.89567 -0.00000 0.00000 0.00000 0.00000 1.89567 A38 1.88930 0.00000 0.00000 0.00000 0.00000 1.88930 A39 1.98177 -0.00000 0.00000 -0.00000 -0.00000 1.98177 A40 2.14274 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2.09597 A59 2.09304 0.00000 0.00000 0.00000 0.00000 2.09304 A60 2.09057 -0.00000 0.00000 -0.00000 -0.00000 2.09057 A61 2.09303 -0.00000 0.00000 -0.00000 -0.00000 2.09303 A62 2.09958 0.00000 0.00000 0.00000 0.00000 2.09958 A63 2.10886 0.00000 0.00000 -0.00000 -0.00000 2.10886 A64 2.08274 -0.00000 0.00000 -0.00000 -0.00000 2.08274 A65 2.09156 0.00000 0.00000 0.00000 0.00000 2.09156 A66 2.09976 0.00000 0.00000 0.00000 0.00000 2.09976 A67 2.14152 -0.00000 0.00000 -0.00000 -0.00000 2.14152 A68 2.04182 0.00000 0.00000 0.00000 0.00000 2.04182 A69 2.09510 -0.00000 0.00000 -0.00000 -0.00000 2.09510 A70 2.08655 0.00000 0.00000 0.00000 0.00000 2.08655 A71 2.10154 -0.00000 0.00000 -0.00000 -0.00000 2.10154 A72 2.07013 0.00000 0.00000 0.00000 0.00000 2.07013 A73 2.07623 -0.00000 0.00000 -0.00000 -0.00000 2.07623 A74 2.13682 -0.00000 0.00000 0.00000 0.00000 2.13682 A75 2.06226 -0.00000 0.00000 -0.00000 -0.00000 2.06226 A76 2.10090 0.00000 0.00000 0.00000 0.00000 2.10090 A77 2.12003 0.00000 0.00000 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-0.00000 0.00000 -0.00000 -0.00000 3.13881 D122 -0.00061 -0.00000 0.00000 -0.00000 -0.00000 -0.00061 D123 -0.00349 -0.00000 0.00000 -0.00000 -0.00000 -0.00349 D124 3.14026 -0.00000 0.00000 -0.00000 -0.00000 3.14026 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000137 0.000006 NO RMS Displacement 0.000021 0.000004 NO Predicted change in Energy=-1.003858D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965000 7.977812 6.696178 2 9 0 -2.000557 10.814026 2.790446 3 9 0 2.384596 9.355885 -0.047432 4 8 0 1.084290 8.430112 4.473325 5 7 0 1.112227 11.209736 5.093616 6 7 0 2.117101 10.937285 5.953592 7 7 0 2.694587 12.634684 4.573030 8 7 0 -0.488041 7.380426 6.491697 9 7 0 3.764717 4.202450 11.976110 10 6 0 3.038843 11.816512 5.601010 11 6 0 1.474410 12.219253 4.280182 12 6 0 -0.110573 10.438701 5.111381 13 6 0 -0.053996 9.196426 4.179092 14 6 0 -1.351647 8.342113 4.377329 15 6 0 -1.365896 7.116373 3.454367 16 6 0 -1.473547 7.894169 5.808169 17 6 0 -2.183205 7.277927 8.052648 18 6 0 -0.863211 7.031638 7.771602 19 6 0 2.980863 4.684891 11.265096 20 6 0 0.124513 6.436283 8.682368 21 6 0 -0.109826 6.366594 10.063977 22 6 0 0.820475 5.791129 10.913782 23 6 0 2.016710 5.277013 10.391874 24 6 0 2.266411 5.348551 9.014405 25 6 0 1.326431 5.923401 8.173216 26 6 0 0.067776 9.647529 2.727444 27 6 0 1.184460 9.289987 1.969984 28 6 0 1.297015 9.716453 0.655299 29 6 0 0.330565 10.498860 0.042113 30 6 0 -0.788113 10.862851 0.785096 31 6 0 -0.898400 10.436315 2.098820 32 1 0 3.991801 11.872406 6.110086 33 1 0 0.826371 12.616678 3.511540 34 1 0 0.907649 7.989448 5.327674 35 1 0 -2.211409 8.975222 4.141362 36 1 0 -2.733397 7.070033 8.959115 37 1 0 -1.019804 6.781015 10.485384 38 1 0 0.631595 5.744567 11.980857 39 1 0 3.191736 4.951458 8.610878 40 1 0 1.515236 5.972299 7.106712 41 1 0 1.959313 8.679509 2.416376 42 1 0 0.452552 10.813420 -0.988217 43 1 0 -1.576573 11.472904 0.358251 44 1 0 -0.940316 11.089422 4.830613 45 1 0 -0.256504 10.114576 6.143205 46 1 0 -0.483913 6.497373 3.634080 47 1 0 -2.259240 6.513434 3.636406 48 1 0 -1.368432 7.423862 2.405818 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.922297 0.000000 3 F 8.717427 5.423033 0.000000 4 O 4.641379 4.246341 4.794277 0.000000 5 N 5.444016 3.892377 5.611244 2.848131 0.000000 6 N 5.927703 5.193823 6.211656 3.089305 1.350393 7 N 7.630540 5.341983 5.674089 4.503490 2.192111 8 N 2.556170 5.270349 7.410444 2.765482 4.379395 9 N 9.349872 12.701486 13.154017 9.019400 10.173813 10 C 7.209794 5.856603 6.195774 4.069355 2.082660 11 C 6.598122 4.033531 5.268354 3.814064 1.346097 12 C 4.088436 3.016563 5.831956 2.422652 1.445700 13 C 4.036667 2.886879 4.882178 1.403391 2.499969 14 C 2.848277 3.008262 5.879265 2.439416 3.847987 15 C 3.715986 3.810017 5.598589 2.961013 5.058048 16 C 1.737811 4.232017 7.163096 2.934549 4.264950 17 C 1.714949 6.342565 9.528589 4.981527 5.922403 18 C 2.543481 6.357039 8.779958 4.077637 5.341392 19 C 8.189726 11.584496 12.253448 7.984473 9.173470 20 C 3.983259 7.641682 9.478473 4.755268 6.053145 21 C 4.700012 8.732627 10.835063 6.077780 7.046554 22 C 6.074503 9.958731 11.631946 6.965150 7.957433 23 C 6.765346 10.226371 11.213904 6.770573 8.005425 24 C 6.297209 9.317516 9.909065 5.613807 7.145503 25 C 4.981829 7.997580 8.971104 4.475648 6.121695 26 C 5.266549 2.375433 3.626658 2.358709 3.021611 27 C 6.424697 3.624939 2.348326 2.648799 3.667114 28 C 7.594726 4.078909 1.344125 4.034508 4.686438 29 C 7.841749 3.617567 2.352329 4.948077 5.160816 30 C 6.928433 2.343892 3.609727 4.798661 4.721755 31 C 5.608099 1.354903 4.068389 3.687029 3.689119 32 H 7.994276 6.931705 6.843318 4.793954 3.124786 33 H 6.784947 3.429439 5.072190 4.303358 2.136391 34 H 4.107353 4.782618 5.739362 0.977393 3.235257 35 H 2.844260 2.291427 6.230101 3.356930 4.116600 36 H 2.449201 7.253070 10.608339 6.045400 6.846024 37 H 4.424272 8.742947 11.364862 6.579634 7.295908 38 H 6.771315 10.820873 12.680472 7.986246 8.805292 39 H 7.122520 9.757410 9.747655 5.801871 7.474057 40 H 4.925761 7.377891 7.961546 3.627848 5.625452 41 H 6.561855 4.514052 2.590116 2.249200 3.779844 42 H 8.875262 4.505112 2.596590 5.992303 6.130329 43 H 7.369717 2.555279 4.509679 5.768242 5.451842 44 H 4.154732 2.315651 6.152683 3.361341 2.072819 45 H 3.493922 3.843429 6.773109 2.724637 2.043143 46 H 4.209981 4.652465 5.472930 2.626609 5.185005 47 H 3.464781 4.390633 6.573842 3.943765 5.962004 48 H 4.611190 3.469976 4.882250 3.361989 5.264101 6 7 8 9 10 6 N 0.000000 7 N 2.262875 0.000000 8 N 4.441573 6.435653 0.000000 9 N 9.183863 11.271793 7.633103 0.000000 10 C 1.321727 1.358182 5.736819 9.957044 0.000000 11 C 2.203814 1.321808 5.670649 11.346450 2.086681 12 C 2.433195 3.602928 3.376507 10.051527 3.472307 13 C 3.300470 4.419448 2.972271 10.015780 4.295620 14 C 4.609961 5.902244 2.478146 10.052634 5.731077 15 C 5.742539 6.941951 3.172652 10.365048 6.789779 16 C 4.708977 6.432060 1.304747 8.894475 5.982420 17 C 6.024082 8.037129 2.306655 7.760792 7.340236 18 C 5.238464 7.367694 1.378609 6.862937 6.544655 19 C 8.249277 10.395427 6.487260 1.163064 9.107428 20 C 5.628112 7.868425 2.462858 5.393499 6.850908 21 C 6.538018 8.792279 3.732571 4.832375 7.715814 22 C 7.264134 9.515864 4.877799 3.510128 8.333783 23 C 7.193546 9.404987 5.090138 2.592299 8.170813 24 C 6.373759 8.543820 4.252009 3.511433 7.354075 25 C 5.539939 7.737862 2.871017 4.834140 6.654123 26 C 4.033762 4.385136 4.429254 11.351391 4.667880 27 C 4.410503 4.499258 5.185515 11.517956 4.796499 28 C 5.498626 5.081132 6.535059 12.831778 5.648386 29 C 6.191083 5.538913 7.210540 13.923306 6.322366 30 C 5.929516 5.442154 6.691982 13.795941 6.224796 31 C 4.919704 4.885089 5.366956 12.576429 5.447215 32 H 2.100819 2.150900 6.355510 9.658676 1.081856 33 H 3.232641 2.148794 6.166632 12.291544 3.146614 34 H 3.247197 5.033969 1.916719 8.167367 4.388976 35 H 5.086243 6.135699 3.322265 10.948822 6.145620 36 H 6.893195 8.925586 3.350540 7.716915 8.192965 37 H 6.903034 9.111425 4.073279 5.635859 8.104687 38 H 8.093143 10.324996 5.836137 3.492077 9.130488 39 H 6.636726 8.693868 4.891991 3.494868 7.497443 40 H 5.132544 7.224803 2.524714 5.648324 6.224414 41 H 4.199327 4.564559 4.928022 10.709437 4.598702 42 H 7.139663 6.266673 8.283675 14.924782 7.149336 43 H 6.725917 6.112030 7.453351 14.709300 6.993329 44 H 3.260679 3.958119 4.089059 10.982979 4.117751 45 H 2.519287 4.186327 2.765978 9.227471 3.748316 46 H 5.644310 6.975033 2.990949 9.638827 6.676216 47 H 6.640193 7.930156 3.470087 10.544162 7.749321 48 H 6.089316 6.953962 4.179877 11.327717 6.994904 11 12 13 14 15 11 C 0.000000 12 C 2.524565 0.000000 13 C 3.388765 1.554223 0.000000 14 C 4.798776 2.544559 1.566221 0.000000 15 C 5.898194 3.919106 2.563772 1.534438 0.000000 16 C 5.452665 2.969488 2.522874 1.504266 2.481318 17 C 7.212929 4.789295 4.818569 3.915603 4.673145 18 C 6.675765 4.387633 4.271682 3.671104 4.347227 19 C 10.383883 8.973935 8.931728 8.921168 9.263579 20 C 7.392172 5.369037 5.284861 4.934025 5.478671 21 C 8.379481 6.411728 6.530156 6.146768 6.769551 22 C 9.260295 7.492305 7.597157 7.345125 7.885389 23 C 9.265073 7.684527 7.632056 7.544231 7.934372 24 C 8.381329 6.840560 6.600809 6.599563 6.872617 25 C 7.403740 5.641608 5.345213 5.237464 5.562314 26 C 3.317134 2.518117 1.524993 2.537911 2.998430 27 C 3.741882 3.586785 2.534302 3.622929 3.665011 28 C 4.408544 4.728595 3.809564 4.770506 4.656855 29 C 4.714802 5.088782 4.354173 5.125963 5.095359 30 C 4.378865 4.399512 3.851637 4.424459 4.636264 31 C 3.683400 3.113872 2.564737 3.127734 3.616363 32 H 3.131471 4.458968 5.220927 6.634596 7.640524 33 H 1.081070 2.860235 3.594273 4.874963 5.921373 34 H 4.394281 2.661277 1.923746 2.476277 3.072547 35 H 4.912054 2.737923 2.169051 1.093480 2.154570 36 H 8.130961 5.747363 5.877870 4.951786 5.672253 37 H 8.619748 6.563937 6.821753 6.313120 7.047513 38 H 10.096152 8.353167 8.558791 8.276118 8.864132 39 H 8.632786 7.298052 6.942281 7.075437 7.214462 40 H 6.856775 5.154933 4.629086 4.613520 4.790557 41 H 4.029726 3.826517 2.725396 3.862853 3.818093 42 H 5.547665 6.136988 5.438046 6.176697 6.058999 43 H 5.024647 5.080451 4.701002 5.099552 5.348802 44 H 2.722204 1.091212 2.189401 2.814671 4.226144 45 H 3.300997 1.091336 2.177555 2.731169 4.177298 46 H 6.082137 4.225620 2.786890 2.169896 1.092406 47 H 6.849157 4.711692 3.515118 2.171809 1.093040 48 H 5.881391 4.241642 2.830940 2.174930 1.092708 16 17 18 19 20 16 C 0.000000 17 C 2.433321 0.000000 18 C 2.229695 1.371871 0.000000 19 C 7.740755 6.611449 5.699879 0.000000 20 C 3.597256 2.535838 1.469538 4.230436 0.000000 21 C 4.722830 3.029006 2.502969 3.717952 1.403073 22 C 5.979348 4.406672 3.774514 2.452440 2.424829 23 C 6.327855 5.207199 4.270653 1.429236 2.801201 24 C 5.545034 4.944346 3.764555 2.452855 2.425106 25 C 4.161400 3.763884 2.486768 3.718974 1.402459 26 C 3.865335 6.248178 5.757878 10.295890 6.765829 27 C 4.872882 7.237980 6.553768 10.527729 7.370428 28 C 6.127708 8.531068 7.906743 11.862536 8.750321 29 C 6.579259 8.992337 8.555217 12.914397 9.549922 30 C 5.874876 8.222851 7.968382 12.735885 9.099138 31 C 4.533495 6.861064 6.616156 11.495572 7.771082 32 H 6.766650 7.938103 7.054418 8.902612 7.150104 33 H 5.732908 7.627678 7.224645 11.299235 8.088718 34 H 2.431060 4.181522 3.166407 7.104315 3.778836 35 H 2.119283 4.263773 4.332874 9.803785 5.702936 36 H 3.492117 1.080562 2.215685 6.607512 2.940388 37 H 4.829216 2.742012 2.729825 4.583342 2.163138 38 H 6.866912 5.070022 4.648529 2.674750 3.408171 39 H 6.187050 5.883373 4.634018 2.675892 3.408471 40 H 3.783202 4.034591 2.687245 4.593217 2.152228 41 H 4.889330 7.133894 6.273800 9.762191 6.903710 42 H 7.643478 10.059034 9.631591 13.931794 10.620130 43 H 6.520703 8.784622 8.671304 13.631089 9.876850 44 H 3.383725 5.143323 5.012083 9.889197 6.133643 45 H 2.554144 3.924885 3.538966 8.136079 4.485795 46 H 2.767143 4.797979 4.189081 8.574507 5.085188 47 H 2.690780 4.482569 4.395142 9.433936 5.581216 48 H 3.436310 5.707174 5.403769 10.242320 6.526812 21 22 23 24 25 21 C 0.000000 22 C 1.385203 0.000000 23 C 2.411816 1.402741 0.000000 24 C 2.790074 2.427806 1.401745 0.000000 25 C 2.415414 2.790016 2.411793 1.386223 0.000000 26 C 8.038706 9.080447 9.035665 7.927237 6.716381 27 C 8.702535 9.610724 9.366154 8.144286 7.059331 28 C 10.085831 10.994169 10.725087 9.481189 8.420641 29 C 10.849301 11.857316 11.714450 10.524980 9.383039 30 C 10.333152 11.441163 11.461187 10.366250 9.135304 31 C 8.979321 10.111174 10.192694 9.150228 7.887620 32 H 7.922788 8.373454 8.107645 7.346613 6.837497 33 H 9.103541 10.068831 10.130479 9.229350 8.171979 34 H 5.108961 6.003733 5.850935 4.734190 3.541333 35 H 6.804334 8.074432 8.403728 7.546533 6.171367 36 H 2.932350 4.252802 5.275532 5.288160 4.291224 37 H 1.085076 2.133079 3.389865 3.874912 3.403885 38 H 2.147336 1.084662 2.159171 3.410175 3.874649 39 H 3.874844 3.410468 2.158384 1.084778 2.148391 40 H 3.397309 3.874184 3.395172 2.143040 1.084191 41 H 8.253284 9.046856 8.671150 7.397538 6.413882 42 H 11.926505 12.923481 12.751662 11.541548 10.421507 43 H 11.064667 12.224878 12.327787 11.278529 10.014894 44 H 7.098092 8.256951 8.570631 7.793895 6.557355 45 H 5.425987 6.527671 6.827936 6.109327 4.918595 46 H 6.442098 7.429285 7.308227 6.150770 4.920422 47 H 6.779027 7.935148 8.090045 7.124699 5.812729 48 H 7.832579 8.935468 8.935616 7.822558 6.540378 26 27 28 29 30 26 C 0.000000 27 C 1.395910 0.000000 28 C 2.410304 1.386701 0.000000 29 C 2.829280 2.430473 1.386428 0.000000 30 C 2.445868 2.787276 2.383030 1.391386 0.000000 31 C 1.396727 2.380960 2.724299 2.396730 1.385629 32 H 5.638290 5.629431 6.454820 7.218834 7.226499 33 H 3.163245 3.683951 4.097673 4.094863 3.621597 34 H 3.196219 3.611385 4.996523 5.879399 5.636228 35 H 2.765112 4.043004 5.001110 5.058355 4.105294 36 H 7.302313 8.314190 9.602142 10.032829 9.218687 37 H 8.341784 9.146898 10.517367 11.167263 10.526664 38 H 10.058661 10.634530 12.020272 12.854086 12.391831 39 H 8.150277 8.182510 9.465009 10.601118 10.584264 40 H 5.897494 6.123923 7.462375 8.473592 8.317797 41 H 2.147496 1.082750 2.148322 3.405875 3.869937 42 H 3.913246 3.406977 2.148860 1.084163 2.164794 43 H 3.413056 3.871190 3.380956 2.164690 1.084449 44 H 2.742011 3.991972 4.931931 4.989353 4.054715 45 H 3.462761 4.491335 5.717433 6.141307 5.436162 46 H 3.324129 3.653954 4.733637 5.438520 5.221748 47 H 4.007963 4.727079 5.638553 5.958998 5.404777 48 H 2.666614 3.192120 3.927454 4.234301 3.845797 31 32 33 34 35 31 C 0.000000 32 H 6.485882 0.000000 33 H 3.118428 4.162490 0.000000 34 H 4.435591 5.020111 4.971540 0.000000 35 H 2.833860 7.123859 4.783826 3.479599 0.000000 36 H 7.858926 8.741170 8.550632 5.223975 5.207011 37 H 9.149339 8.377451 9.278891 5.637141 6.817703 38 H 11.045725 9.127286 10.908400 7.027129 8.943013 39 H 9.445622 7.402270 9.505462 5.022536 8.084629 40 H 7.129660 6.475948 7.586011 2.757359 5.630162 41 H 3.369530 5.288581 4.240783 3.171409 4.523046 42 H 3.390734 8.002102 4.862025 6.933427 6.065331 43 H 2.136356 8.015609 4.126208 6.557514 4.577484 44 H 2.809092 5.155181 2.682098 3.643060 2.561365 45 H 4.107626 4.597734 3.789300 2.556660 3.021118 46 H 4.247834 7.419812 6.259214 2.651603 3.062893 47 H 4.427759 8.597278 6.840042 3.881777 2.513497 48 H 3.064319 7.889438 5.745008 3.746688 2.475770 36 37 38 39 40 36 H 0.000000 37 H 2.312883 0.000000 38 H 4.712850 2.457190 0.000000 39 H 6.302129 4.959649 4.305822 0.000000 40 H 4.763119 4.300682 4.958828 2.472911 0.000000 41 H 8.210930 8.808422 10.092374 7.334104 5.433731 42 H 11.095613 12.250373 13.925596 11.576198 9.491766 43 H 9.731309 11.175090 13.144384 11.548675 9.238921 44 H 6.034497 7.109509 9.064456 8.308963 6.115170 45 H 4.830485 5.527185 7.346011 6.681135 4.607153 46 H 5.808969 6.878081 8.454571 6.377207 4.041222 47 H 5.372696 6.965364 8.864420 7.543095 5.155823 48 H 6.703285 8.112593 9.924792 8.087687 5.702716 41 42 43 44 45 41 H 0.000000 42 H 4.291289 0.000000 43 H 4.953930 2.522943 0.000000 44 H 4.477061 5.989578 4.533642 0.000000 45 H 4.567112 7.200578 6.087145 1.772236 0.000000 46 H 3.494835 6.393032 6.056473 4.767275 4.408127 47 H 4.896585 6.872469 5.984035 4.909721 4.823195 48 H 3.556775 5.130747 4.542091 4.415795 4.737550 46 47 48 46 H 0.000000 47 H 1.775401 0.000000 48 H 1.774650 1.771091 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2295883 0.0722156 0.0655257 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2349435795 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-53453.chk" B after Tr= 0.000012 0.000007 -0.000010 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40649283. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 887. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 2394 722. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 3581. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 3148 761. Error on total polarization charges = 0.00935 SCF Done: E(RAPF) = -1794.20712089 A.U. after 4 cycles NFock= 4 Conv=0.28D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000037 0.000000215 0.000000052 2 9 0.000000133 0.000000878 0.000000424 3 9 -0.000000094 0.000000702 0.000000163 4 8 -0.000000066 0.000000174 -0.000000134 5 7 0.000000503 -0.000000156 0.000000522 6 7 0.000000225 -0.000000305 0.000000441 7 7 0.000000567 -0.000000160 0.000000611 8 7 0.000000003 -0.000000166 -0.000000117 9 7 -0.000000394 -0.000001671 -0.000000823 10 6 0.000000448 -0.000000466 0.000000483 11 6 0.000000407 0.000000106 0.000000619 12 6 0.000000382 0.000000281 0.000000348 13 6 0.000000091 0.000000162 0.000000302 14 6 -0.000000078 0.000000329 -0.000000005 15 6 -0.000000311 0.000000618 -0.000000190 16 6 -0.000000249 0.000000255 -0.000000004 17 6 -0.000000051 -0.000000096 -0.000000211 18 6 -0.000000147 -0.000000196 -0.000000261 19 6 -0.000000474 -0.000001380 -0.000000829 20 6 -0.000000222 -0.000000525 -0.000000464 21 6 -0.000000185 -0.000000781 -0.000000386 22 6 -0.000000320 -0.000001020 -0.000000472 23 6 -0.000000247 -0.000001157 -0.000000598 24 6 -0.000000344 -0.000000901 -0.000000635 25 6 -0.000000351 -0.000000577 -0.000000492 26 6 0.000000144 0.000000492 0.000000305 27 6 0.000000119 0.000000442 0.000000064 28 6 0.000000017 0.000000824 -0.000000026 29 6 0.000000119 0.000000932 0.000000494 30 6 0.000000265 0.000000967 0.000000450 31 6 0.000000139 0.000000901 0.000000085 32 1 0.000000517 -0.000000656 0.000000509 33 1 0.000000540 0.000000283 0.000000734 34 1 -0.000000090 -0.000000073 -0.000000119 35 1 0.000000047 0.000000593 0.000000183 36 1 -0.000000151 -0.000000180 -0.000000214 37 1 -0.000000109 -0.000000741 -0.000000269 38 1 -0.000000235 -0.000001219 -0.000000506 39 1 -0.000000411 -0.000000953 -0.000000718 40 1 -0.000000292 -0.000000464 -0.000000462 41 1 -0.000000033 0.000000269 0.000000053 42 1 0.000000154 0.000001124 0.000000455 43 1 0.000000318 0.000001164 0.000000591 44 1 0.000000356 0.000000252 0.000000573 45 1 0.000000248 -0.000000027 0.000000287 46 1 -0.000000298 0.000000434 -0.000000328 47 1 -0.000000315 0.000000691 -0.000000303 48 1 -0.000000239 0.000000784 -0.000000180 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001671 RMS 0.000000500 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000414 RMS 0.000000062 Search for a local minimum. Step number 251 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 251 DE= 2.59D-11 DEPred=-1.00D-11 R=-2.58D+00 Trust test=-2.58D+00 RLast= 6.23D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 ITU= 0 -1 0 0 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 0 ITU= -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 ITU= -1 -1 0 0 -1 -1 -1 0 0 -1 0 -1 -1 -1 0 -1 0 0 0 -1 ITU= -1 0 -1 -1 0 0 -1 0 0 -1 -1 -1 -1 0 0 -1 0 -1 -1 0 Eigenvalues --- 0.00222 0.00286 0.00302 0.00402 0.00504 Eigenvalues --- 0.00813 0.00948 0.01268 0.01473 0.01637 Eigenvalues --- 0.01795 0.01929 0.02049 0.02068 0.02079 Eigenvalues --- 0.02129 0.02143 0.02154 0.02175 0.02186 Eigenvalues --- 0.02195 0.02202 0.02213 0.02229 0.02234 Eigenvalues --- 0.02255 0.02268 0.02290 0.02305 0.02413 Eigenvalues --- 0.02476 0.02502 0.03123 0.04586 0.04694 Eigenvalues --- 0.04884 0.05088 0.05497 0.05563 0.05582 Eigenvalues --- 0.05801 0.06104 0.06284 0.06627 0.07318 Eigenvalues --- 0.07400 0.08459 0.08638 0.09900 0.12600 Eigenvalues --- 0.15078 0.15507 0.15784 0.15944 0.15959 Eigenvalues --- 0.15994 0.16001 0.16002 0.16011 0.16021 Eigenvalues --- 0.16026 0.16121 0.16191 0.16967 0.18637 Eigenvalues --- 0.19119 0.19349 0.20690 0.21998 0.22062 Eigenvalues --- 0.22355 0.22818 0.23015 0.23409 0.23760 Eigenvalues --- 0.23982 0.24477 0.24678 0.24852 0.24981 Eigenvalues --- 0.25087 0.25173 0.25808 0.26404 0.26583 Eigenvalues --- 0.27226 0.28521 0.29405 0.30088 0.31096 Eigenvalues --- 0.32188 0.33623 0.34445 0.34502 0.34532 Eigenvalues --- 0.34671 0.34741 0.34816 0.34997 0.35354 Eigenvalues --- 0.35415 0.35439 0.35466 0.35496 0.35577 Eigenvalues --- 0.35686 0.35982 0.36126 0.36543 0.37110 Eigenvalues --- 0.39627 0.40892 0.41299 0.42137 0.42340 Eigenvalues --- 0.42872 0.44216 0.45320 0.45568 0.46570 Eigenvalues --- 0.46785 0.46879 0.47225 0.47366 0.47549 Eigenvalues --- 0.47935 0.48504 0.49181 0.51298 0.51475 Eigenvalues --- 0.52637 0.53756 0.54057 0.56218 0.59269 Eigenvalues --- 0.65091 0.67583 1.26679 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 251 250 249 248 247 246 245 244 243 242 RFO step: Lambda=-4.86411944D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.21648126D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002179 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28399 -0.00000 0.00000 -0.00000 -0.00000 3.28399 R2 3.24078 -0.00000 0.00000 -0.00000 -0.00000 3.24078 R3 2.56039 0.00000 0.00000 0.00000 0.00000 2.56040 R4 2.54003 -0.00000 0.00000 -0.00000 -0.00000 2.54003 R5 2.65202 -0.00000 0.00000 -0.00000 -0.00000 2.65202 R6 1.84701 0.00000 0.00000 -0.00000 -0.00000 1.84701 R7 2.55187 -0.00000 0.00000 -0.00000 -0.00000 2.55187 R8 2.54375 0.00000 0.00000 0.00000 0.00000 2.54375 R9 2.73198 -0.00000 0.00000 -0.00000 -0.00000 2.73198 R10 2.49770 0.00000 0.00000 0.00000 0.00000 2.49770 R11 2.56659 0.00000 0.00000 0.00000 0.00000 2.56659 R12 2.49785 -0.00000 0.00000 -0.00000 -0.00000 2.49785 R13 2.46561 0.00000 0.00000 0.00000 0.00000 2.46561 R14 2.60519 -0.00000 0.00000 0.00000 0.00000 2.60519 R15 2.19787 0.00000 0.00000 0.00000 0.00000 2.19787 R16 2.04441 0.00000 0.00000 0.00000 0.00000 2.04441 R17 2.04293 -0.00000 0.00000 -0.00000 -0.00000 2.04293 R18 2.93706 0.00000 0.00000 0.00000 0.00000 2.93706 R19 2.06209 -0.00000 0.00000 -0.00000 -0.00000 2.06209 R20 2.06233 -0.00000 0.00000 -0.00000 -0.00000 2.06233 R21 2.95973 0.00000 0.00000 0.00000 0.00000 2.95973 R22 2.88182 0.00000 0.00000 0.00000 0.00000 2.88182 R23 2.89967 0.00000 0.00000 0.00000 0.00000 2.89967 R24 2.84265 0.00000 0.00000 0.00000 0.00000 2.84265 R25 2.06638 -0.00000 0.00000 -0.00000 -0.00000 2.06638 R26 2.06435 0.00000 0.00000 0.00000 0.00000 2.06435 R27 2.06555 -0.00000 0.00000 -0.00000 -0.00000 2.06555 R28 2.06492 0.00000 0.00000 0.00000 0.00000 2.06492 R29 2.59246 -0.00000 0.00000 0.00000 0.00000 2.59246 R30 2.04197 -0.00000 0.00000 -0.00000 -0.00000 2.04197 R31 2.77702 -0.00000 0.00000 -0.00000 -0.00000 2.77702 R32 2.70086 -0.00000 0.00000 -0.00000 -0.00000 2.70086 R33 2.65142 0.00000 0.00000 0.00000 0.00000 2.65142 R34 2.65026 -0.00000 0.00000 -0.00000 -0.00000 2.65026 R35 2.61765 -0.00000 0.00000 -0.00000 -0.00000 2.61765 R36 2.05050 -0.00000 0.00000 -0.00000 -0.00000 2.05050 R37 2.65080 0.00000 0.00000 0.00000 0.00000 2.65080 R38 2.04971 0.00000 0.00000 -0.00000 -0.00000 2.04971 R39 2.64891 0.00000 0.00000 -0.00000 -0.00000 2.64891 R40 2.61958 0.00000 0.00000 0.00000 0.00000 2.61958 R41 2.04993 0.00000 0.00000 0.00000 0.00000 2.04993 R42 2.04882 -0.00000 0.00000 -0.00000 -0.00000 2.04882 R43 2.63789 0.00000 0.00000 0.00000 0.00000 2.63789 R44 2.63943 0.00000 0.00000 0.00000 0.00000 2.63943 R45 2.62049 0.00000 0.00000 0.00000 0.00000 2.62049 R46 2.04610 0.00000 0.00000 0.00000 0.00000 2.04610 R47 2.61997 -0.00000 0.00000 -0.00000 -0.00000 2.61997 R48 2.62934 -0.00000 0.00000 -0.00000 -0.00000 2.62934 R49 2.04877 -0.00000 0.00000 -0.00000 -0.00000 2.04877 R50 2.61846 -0.00000 0.00000 -0.00000 -0.00000 2.61846 R51 2.04931 -0.00000 0.00000 -0.00000 -0.00000 2.04931 A1 1.56409 -0.00000 0.00000 -0.00000 -0.00000 1.56409 A2 1.85758 -0.00000 0.00000 -0.00000 -0.00000 1.85758 A3 1.91338 0.00000 0.00000 0.00000 0.00000 1.91338 A4 2.11061 -0.00000 0.00000 -0.00000 -0.00000 2.11061 A5 2.25878 -0.00000 0.00000 -0.00000 -0.00000 2.25878 A6 1.78734 -0.00000 0.00000 -0.00000 -0.00000 1.78733 A7 1.78476 -0.00000 0.00000 0.00000 0.00000 1.78476 A8 1.96107 -0.00000 0.00000 -0.00000 -0.00000 1.96107 A9 2.01072 0.00000 0.00000 0.00000 0.00000 2.01072 A10 2.12132 -0.00000 0.00000 -0.00000 -0.00000 2.12132 A11 2.15113 -0.00000 0.00000 0.00000 0.00000 2.15113 A12 1.92858 -0.00000 0.00000 -0.00000 -0.00000 1.92858 A13 2.14607 0.00000 0.00000 0.00000 0.00000 2.14607 A14 2.20848 0.00000 0.00000 0.00000 0.00000 2.20848 A15 1.96939 -0.00000 0.00000 -0.00000 -0.00000 1.96939 A16 1.89858 0.00000 0.00000 0.00000 0.00000 1.89858 A17 1.85784 0.00000 0.00000 -0.00000 -0.00000 1.85784 A18 1.92835 0.00000 0.00000 0.00000 0.00000 1.92835 A19 1.91199 0.00000 0.00000 -0.00000 -0.00000 1.91199 A20 1.89515 -0.00000 0.00000 -0.00000 -0.00000 1.89515 A21 1.91794 -0.00000 0.00000 -0.00000 -0.00000 1.91794 A22 1.92584 -0.00000 0.00000 0.00000 0.00000 1.92584 A23 1.87165 -0.00000 0.00000 -0.00000 -0.00000 1.87164 A24 1.90699 0.00000 0.00000 0.00000 0.00000 1.90699 A25 1.91502 0.00000 0.00000 0.00000 0.00000 1.91502 A26 1.92623 0.00000 0.00000 0.00000 0.00000 1.92623 A27 1.94689 -0.00000 0.00000 -0.00000 -0.00000 1.94689 A28 1.92833 0.00000 0.00000 0.00000 0.00000 1.92833 A29 1.88421 0.00000 0.00000 -0.00000 -0.00000 1.88421 A30 1.91082 0.00000 0.00000 -0.00000 -0.00000 1.91082 A31 1.90224 0.00000 0.00000 0.00000 0.00000 1.90224 A32 1.89015 -0.00000 0.00000 -0.00000 -0.00000 1.89015 A33 1.92431 -0.00000 0.00000 -0.00000 -0.00000 1.92431 A34 1.92629 0.00000 0.00000 0.00000 0.00000 1.92629 A35 1.93095 0.00000 0.00000 0.00000 0.00000 1.93096 A36 1.89643 0.00000 0.00000 -0.00000 -0.00000 1.89643 A37 1.89567 0.00000 0.00000 -0.00000 -0.00000 1.89567 A38 1.88930 -0.00000 0.00000 -0.00000 -0.00000 1.88930 A39 1.98177 0.00000 0.00000 0.00000 0.00000 1.98177 A40 2.14274 0.00000 0.00000 0.00000 0.00000 2.14274 A41 2.15838 -0.00000 0.00000 -0.00000 -0.00000 2.15838 A42 1.92822 0.00000 0.00000 0.00000 0.00000 1.92822 A43 2.10590 -0.00000 0.00000 -0.00000 -0.00000 2.10590 A44 2.24879 0.00000 0.00000 0.00000 0.00000 2.24879 A45 1.98955 0.00000 0.00000 -0.00000 -0.00000 1.98955 A46 2.08860 -0.00000 0.00000 -0.00000 -0.00000 2.08860 A47 2.20493 0.00000 0.00000 0.00000 0.00000 2.20493 A48 2.11548 -0.00000 0.00000 -0.00000 -0.00000 2.11548 A49 2.09345 0.00000 0.00000 0.00000 0.00000 2.09345 A50 2.07426 -0.00000 0.00000 -0.00000 -0.00000 2.07426 A51 2.10897 0.00000 0.00000 0.00000 0.00000 2.10897 A52 2.09847 0.00000 0.00000 0.00000 0.00000 2.09847 A53 2.07560 -0.00000 0.00000 -0.00000 -0.00000 2.07560 A54 2.09063 -0.00000 0.00000 0.00000 0.00000 2.09063 A55 2.09951 0.00000 0.00000 -0.00000 -0.00000 2.09951 A56 2.09301 0.00000 0.00000 0.00000 0.00000 2.09301 A57 2.09417 0.00000 0.00000 0.00000 0.00000 2.09417 A58 2.09597 0.00000 0.00000 0.00000 0.00000 2.09597 A59 2.09304 -0.00000 0.00000 -0.00000 -0.00000 2.09304 A60 2.09057 0.00000 0.00000 0.00000 0.00000 2.09057 A61 2.09303 0.00000 0.00000 0.00000 0.00000 2.09303 A62 2.09958 -0.00000 0.00000 -0.00000 -0.00000 2.09958 A63 2.10886 0.00000 0.00000 0.00000 0.00000 2.10886 A64 2.08274 0.00000 0.00000 0.00000 0.00000 2.08274 A65 2.09156 -0.00000 0.00000 -0.00000 -0.00000 2.09156 A66 2.09976 -0.00000 0.00000 -0.00000 -0.00000 2.09976 A67 2.14152 0.00000 0.00000 0.00000 0.00000 2.14152 A68 2.04182 -0.00000 0.00000 -0.00000 -0.00000 2.04182 A69 2.09510 0.00000 0.00000 0.00000 0.00000 2.09510 A70 2.08655 -0.00000 0.00000 -0.00000 -0.00000 2.08655 A71 2.10154 0.00000 0.00000 0.00000 0.00000 2.10154 A72 2.07013 -0.00000 0.00000 -0.00000 -0.00000 2.07013 A73 2.07623 0.00000 0.00000 0.00000 0.00000 2.07623 A74 2.13682 0.00000 0.00000 -0.00000 -0.00000 2.13682 A75 2.06226 0.00000 0.00000 0.00000 0.00000 2.06226 A76 2.10090 -0.00000 0.00000 -0.00000 -0.00000 2.10090 A77 2.12003 -0.00000 0.00000 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-3.13384 0.00000 0.00000 0.00000 0.00000 -3.13384 D12 -3.11304 0.00000 0.00000 0.00000 0.00000 -3.11304 D13 0.03915 0.00000 0.00000 0.00000 0.00000 0.03915 D14 -1.56341 0.00000 0.00000 -0.00000 -0.00000 -1.56341 D15 2.57340 -0.00000 0.00000 -0.00000 -0.00000 2.57340 D16 0.53431 -0.00000 0.00000 -0.00000 -0.00000 0.53431 D17 1.54370 0.00000 0.00000 -0.00000 -0.00000 1.54370 D18 -0.60267 -0.00000 0.00000 -0.00000 -0.00000 -0.60268 D19 -2.64176 -0.00000 0.00000 -0.00000 -0.00000 -2.64176 D20 -0.00034 0.00000 0.00000 0.00000 0.00000 -0.00034 D21 3.13367 0.00000 0.00000 0.00000 0.00000 3.13368 D22 -0.00129 -0.00000 0.00000 -0.00000 -0.00000 -0.00129 D23 -3.13516 -0.00000 0.00000 -0.00000 -0.00000 -3.13516 D24 0.00243 -0.00000 0.00000 -0.00000 -0.00000 0.00243 D25 3.13295 0.00000 0.00000 0.00000 0.00000 3.13295 D26 -0.00822 0.00000 0.00000 -0.00000 -0.00000 -0.00822 D27 -3.12400 0.00000 0.00000 0.00000 0.00000 -3.12400 D28 0.01375 0.00000 0.00000 0.00000 0.00000 0.01375 D29 3.14111 0.00000 0.00000 0.00000 0.00000 3.14111 D30 0.92107 -0.00000 0.00000 0.00000 0.00000 0.92107 D31 3.03642 -0.00000 0.00000 0.00000 0.00000 3.03642 D32 -1.13276 0.00000 0.00000 0.00000 0.00000 -1.13276 D33 3.05077 -0.00000 0.00000 0.00000 0.00000 3.05077 D34 -1.11706 -0.00000 0.00000 0.00000 0.00000 -1.11706 D35 0.99694 0.00000 0.00000 0.00001 0.00001 0.99694 D36 -1.14529 -0.00000 0.00000 0.00000 0.00000 -1.14529 D37 0.97006 -0.00000 0.00000 0.00000 0.00000 0.97006 D38 3.08406 0.00000 0.00000 0.00000 0.00000 3.08407 D39 -1.05488 0.00000 0.00000 -0.00000 -0.00000 -1.05488 D40 1.07487 0.00000 0.00000 -0.00000 -0.00000 1.07487 D41 3.13880 0.00000 0.00000 -0.00000 -0.00000 3.13880 D42 3.11775 0.00000 0.00000 0.00000 0.00000 3.11775 D43 -1.03568 0.00000 0.00000 0.00000 0.00000 -1.03568 D44 1.02825 0.00000 0.00000 -0.00000 -0.00000 1.02825 D45 1.01057 -0.00000 0.00000 -0.00000 -0.00000 1.01057 D46 3.14033 -0.00000 0.00000 -0.00000 -0.00000 3.14033 D47 -1.07893 -0.00000 0.00000 -0.00000 -0.00000 -1.07893 D48 -0.01249 0.00000 0.00000 0.00000 0.00000 -0.01249 D49 -3.14008 0.00000 0.00000 -0.00000 -0.00000 -3.14008 D50 2.06998 -0.00000 0.00000 -0.00000 -0.00000 2.06998 D51 -1.05761 -0.00000 0.00000 -0.00000 -0.00000 -1.05761 D52 -2.11083 0.00000 0.00000 0.00000 0.00000 -2.11083 D53 1.04477 0.00000 0.00000 0.00000 0.00000 1.04477 D54 1.00718 -0.00000 0.00000 -0.00000 -0.00000 1.00718 D55 3.10242 -0.00000 0.00000 -0.00000 -0.00000 3.10242 D56 -1.09012 -0.00000 0.00000 -0.00000 -0.00000 -1.09013 D57 -1.13264 -0.00000 0.00000 -0.00000 -0.00000 -1.13264 D58 0.96261 -0.00000 0.00000 -0.00000 -0.00000 0.96260 D59 3.05324 0.00000 0.00000 -0.00000 -0.00000 3.05324 D60 3.08600 0.00000 0.00000 -0.00000 -0.00000 3.08599 D61 -1.10194 0.00000 0.00000 -0.00000 -0.00000 -1.10195 D62 0.98869 0.00000 0.00000 -0.00000 -0.00000 0.98869 D63 2.36177 0.00000 0.00000 0.00001 0.00001 2.36178 D64 -0.80796 0.00000 0.00000 0.00001 0.00001 -0.80795 D65 -1.77058 0.00000 0.00000 0.00001 0.00001 -1.77057 D66 1.34287 0.00000 0.00000 0.00001 0.00001 1.34288 D67 0.30147 0.00000 0.00000 0.00001 0.00001 0.30148 D68 -2.86826 0.00000 0.00000 0.00001 0.00001 -2.86825 D69 -0.01286 -0.00000 0.00000 -0.00000 -0.00000 -0.01286 D70 -3.13910 -0.00000 0.00000 -0.00000 -0.00000 -3.13910 D71 3.10336 -0.00000 0.00000 0.00000 0.00000 3.10336 D72 -0.02288 0.00000 0.00000 0.00000 0.00000 -0.02288 D73 2.86910 0.00000 0.00000 0.00003 0.00003 2.86913 D74 -0.27394 0.00000 0.00000 0.00003 0.00003 -0.27391 D75 -0.28864 0.00000 0.00000 0.00003 0.00003 -0.28861 D76 2.85151 0.00000 0.00000 0.00003 0.00003 2.85154 D77 3.12972 0.00000 0.00000 0.00000 0.00000 3.12972 D78 -0.03088 0.00000 0.00000 0.00000 0.00000 -0.03088 D79 -0.01044 -0.00000 0.00000 0.00000 0.00000 -0.01044 D80 3.11214 0.00000 0.00000 0.00000 0.00000 3.11215 D81 -3.13286 -0.00000 0.00000 -0.00000 -0.00000 -3.13286 D82 0.00039 0.00000 0.00000 -0.00000 -0.00000 0.00039 D83 0.00732 -0.00000 0.00000 -0.00000 -0.00000 0.00732 D84 3.14057 0.00000 0.00000 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0.01275 D103 0.00008 0.00000 0.00000 0.00000 0.00000 0.00008 D104 3.14111 0.00000 0.00000 0.00000 0.00000 3.14111 D105 -0.01083 -0.00000 0.00000 -0.00000 -0.00000 -0.01083 D106 3.12856 -0.00000 0.00000 -0.00000 -0.00000 3.12856 D107 -3.13885 -0.00000 0.00000 -0.00000 -0.00000 -3.13886 D108 0.00054 -0.00000 0.00000 -0.00000 -0.00000 0.00054 D109 3.14109 0.00000 0.00000 -0.00000 -0.00000 3.14109 D110 -0.00063 -0.00000 0.00000 -0.00000 -0.00000 -0.00063 D111 0.00006 0.00000 0.00000 0.00000 0.00000 0.00006 D112 3.14153 -0.00000 0.00000 0.00000 0.00000 3.14153 D113 -3.14116 -0.00000 0.00000 -0.00000 -0.00000 -3.14116 D114 0.00016 -0.00000 0.00000 -0.00000 -0.00000 0.00016 D115 0.00055 -0.00000 0.00000 -0.00000 -0.00000 0.00055 D116 -3.14131 -0.00000 0.00000 -0.00000 -0.00000 -3.14131 D117 0.00006 0.00000 0.00000 0.00000 0.00000 0.00006 D118 -3.14080 0.00000 0.00000 0.00000 0.00000 -3.14080 D119 -3.14126 -0.00000 0.00000 0.00000 0.00000 -3.14126 D120 0.00106 0.00000 0.00000 0.00000 0.00000 0.00106 D121 3.13881 0.00000 0.00000 0.00000 0.00000 3.13882 D122 -0.00061 0.00000 0.00000 0.00000 0.00000 -0.00061 D123 -0.00349 0.00000 0.00000 0.00000 0.00000 -0.00349 D124 3.14026 0.00000 0.00000 0.00000 0.00000 3.14026 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000141 0.000006 NO RMS Displacement 0.000022 0.000004 NO Predicted change in Energy=-1.069326D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965006 7.977806 6.696180 2 9 0 -2.000555 10.814036 2.790445 3 9 0 2.384593 9.355874 -0.047430 4 8 0 1.084285 8.430107 4.473324 5 7 0 1.112234 11.209731 5.093614 6 7 0 2.117111 10.937276 5.953586 7 7 0 2.694600 12.634669 4.573018 8 7 0 -0.488045 7.380430 6.491699 9 7 0 3.764726 4.202469 11.976111 10 6 0 3.038856 11.816497 5.600997 11 6 0 1.474418 12.219245 4.280177 12 6 0 -0.110568 10.438700 5.111384 13 6 0 -0.053999 9.196426 4.179094 14 6 0 -1.351653 8.342117 4.377332 15 6 0 -1.365908 7.116379 3.454369 16 6 0 -1.473553 7.894171 5.808172 17 6 0 -2.183211 7.277920 8.052648 18 6 0 -0.863215 7.031636 7.771603 19 6 0 2.980869 4.684906 11.265097 20 6 0 0.124510 6.436284 8.682369 21 6 0 -0.109844 6.366559 10.063973 22 6 0 0.820459 5.791099 10.913779 23 6 0 2.016713 5.277022 10.391875 24 6 0 2.266430 5.348595 9.014411 25 6 0 1.326447 5.923440 8.173222 26 6 0 0.067773 9.647529 2.727445 27 6 0 1.184456 9.289982 1.969986 28 6 0 1.297013 9.716447 0.655300 29 6 0 0.330568 10.498859 0.042114 30 6 0 -0.788109 10.862855 0.785097 31 6 0 -0.898399 10.436320 2.098821 32 1 0 3.991817 11.872387 6.110067 33 1 0 0.826378 12.616672 3.511537 34 1 0 0.907644 7.989445 5.327673 35 1 0 -2.211413 8.975230 4.141368 36 1 0 -2.733404 7.070023 8.959113 37 1 0 -1.019838 6.780948 10.485377 38 1 0 0.631565 5.744510 11.980850 39 1 0 3.191769 4.951532 8.610887 40 1 0 1.515265 5.972364 7.106721 41 1 0 1.959306 8.679499 2.416378 42 1 0 0.452556 10.813419 -0.988216 43 1 0 -1.576566 11.472911 0.358251 44 1 0 -0.940311 11.089424 4.830623 45 1 0 -0.256495 10.114574 6.143208 46 1 0 -0.483926 6.497377 3.634077 47 1 0 -2.259253 6.513441 3.636410 48 1 0 -1.368448 7.423869 2.405821 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.922309 0.000000 3 F 8.717428 5.423033 0.000000 4 O 4.641381 4.246344 4.794273 0.000000 5 N 5.444028 3.892380 5.611240 2.848130 0.000000 6 N 5.927717 5.193826 6.211648 3.089304 1.350393 7 N 7.630552 5.341980 5.674076 4.503487 2.192111 8 N 2.556170 5.270353 7.410441 2.765481 4.379393 9 N 9.349873 12.701486 13.154006 9.019396 10.173799 10 C 7.209808 5.856603 6.195761 4.069352 2.082660 11 C 6.598133 4.033529 5.268348 3.814063 1.346097 12 C 4.088446 3.016569 5.831955 2.422651 1.445700 13 C 4.036671 2.886882 4.882177 1.403391 2.499969 14 C 2.848277 3.008267 5.879265 2.439416 3.847988 15 C 3.715980 3.810018 5.598588 2.961013 5.058047 16 C 1.737810 4.232023 7.163095 2.934550 4.264952 17 C 1.714949 6.342575 9.528587 4.981528 5.922412 18 C 2.543481 6.357046 8.779955 4.077637 5.341395 19 C 8.189727 11.584496 12.253438 7.984469 9.173458 20 C 3.983259 7.641687 9.478468 4.755267 6.053144 21 C 4.700010 8.732643 10.835067 6.077790 7.046577 22 C 6.074502 9.958743 11.631948 6.965158 7.957450 23 C 6.765347 10.226373 11.213896 6.770570 8.005416 24 C 6.297211 9.317508 9.909046 5.613792 7.145468 25 C 4.981831 7.997572 8.971086 4.475631 6.121661 26 C 5.266553 2.375434 3.626658 2.358708 3.021610 27 C 6.424698 3.624940 2.348326 2.648796 3.667112 28 C 7.594729 4.078909 1.344125 4.034505 4.686435 29 C 7.841754 3.617567 2.352329 4.948074 5.160813 30 C 6.928441 2.343892 3.609727 4.798660 4.721753 31 C 5.608107 1.354903 4.068389 3.687030 3.689119 32 H 7.994290 6.931705 6.843302 4.793950 3.124786 33 H 6.784956 3.429435 5.072188 4.303356 2.136391 34 H 4.107355 4.782621 5.739358 0.977393 3.235256 35 H 2.844261 2.291432 6.230103 3.356929 4.116600 36 H 2.449199 7.253080 10.608337 6.045402 6.846035 37 H 4.424270 8.742974 11.364877 6.579654 7.295955 38 H 6.771313 10.820892 12.680480 7.986259 8.805322 39 H 7.122522 9.757394 9.747626 5.801845 7.474003 40 H 4.925766 7.377874 7.961516 3.627813 5.625393 41 H 6.561853 4.514052 2.590116 2.249196 3.779840 42 H 8.875267 4.505111 2.596590 5.992300 6.130326 43 H 7.369726 2.555279 4.509679 5.768241 5.451842 44 H 4.154740 2.315660 6.152689 3.361341 2.072819 45 H 3.493936 3.843438 6.773107 2.724634 2.043143 46 H 4.209976 4.652465 5.472924 2.626608 5.185003 47 H 3.464771 4.390637 6.573842 3.943764 5.962005 48 H 4.611185 3.469975 4.882252 3.361991 5.264101 6 7 8 9 10 6 N 0.000000 7 N 2.262876 0.000000 8 N 4.441572 6.435651 0.000000 9 N 9.183848 11.271777 7.633103 0.000000 10 C 1.321727 1.358182 5.736817 9.957027 0.000000 11 C 2.203814 1.321808 5.670646 11.346436 2.086681 12 C 2.433194 3.602927 3.376504 10.051515 3.472307 13 C 3.300470 4.419445 2.972269 10.015775 4.295618 14 C 4.609962 5.902242 2.478146 10.052634 5.731077 15 C 5.742540 6.941947 3.172655 10.365055 6.789777 16 C 4.708981 6.432062 1.304747 8.894476 5.982423 17 C 6.024094 8.037140 2.306654 7.760793 7.340249 18 C 5.238469 7.367698 1.378609 6.862937 6.544661 19 C 8.249264 10.395413 6.487260 1.163064 9.107414 20 C 5.628112 7.868424 2.462858 5.393499 6.850909 21 C 6.538047 8.792309 3.732574 4.832375 7.715846 22 C 7.264155 9.515887 4.877801 3.510128 8.333808 23 C 7.193536 9.404978 5.090139 2.592299 8.170803 24 C 6.373719 8.543780 4.252006 3.511433 7.354032 25 C 5.539899 7.737823 2.871014 4.834140 6.654082 26 C 4.033760 4.385129 4.429253 11.351386 4.667874 27 C 4.410498 4.499249 5.185513 11.517948 4.796490 28 C 5.498620 5.081120 6.535057 12.831770 5.648375 29 C 6.191078 5.538901 7.210539 13.923298 6.322355 30 C 5.929513 5.442144 6.691983 13.795936 6.224788 31 C 4.919703 4.885083 5.366958 12.576426 5.447211 32 H 2.100819 2.150900 6.355508 9.658658 1.081856 33 H 3.232641 2.148794 6.166629 12.291530 3.146614 34 H 3.247197 5.033967 1.916718 8.167364 4.388974 35 H 5.086244 6.135697 3.322264 10.948821 6.145619 36 H 6.893210 8.925601 3.350540 7.716919 8.192981 37 H 6.903089 9.111482 4.073285 5.635858 8.104747 38 H 8.093181 10.325037 5.836140 3.492078 9.130531 39 H 6.636661 8.693800 4.891987 3.494869 7.497370 40 H 5.132474 7.224735 2.524708 5.648324 6.224341 41 H 4.199321 4.564550 4.928017 10.709427 4.598693 42 H 7.139656 6.266660 8.283675 14.924774 7.149324 43 H 6.725915 6.112021 7.453353 14.709296 6.993322 44 H 3.260678 3.958120 4.089054 10.982965 4.117751 45 H 2.519285 4.186327 2.765973 9.227456 3.748315 46 H 5.644309 6.975026 2.990953 9.638836 6.676212 47 H 6.640194 7.930152 3.470089 10.544170 7.749320 48 H 6.089318 6.953958 4.179880 11.327725 6.994902 11 12 13 14 15 11 C 0.000000 12 C 2.524565 0.000000 13 C 3.388763 1.554224 0.000000 14 C 4.798775 2.544560 1.566221 0.000000 15 C 5.898191 3.919107 2.563772 1.534438 0.000000 16 C 5.452666 2.969489 2.522874 1.504267 2.481318 17 C 7.212938 4.789301 4.818571 3.915603 4.673141 18 C 6.675768 4.387634 4.271682 3.671104 4.347228 19 C 10.383871 8.973924 8.931723 8.921168 9.263585 20 C 7.392170 5.369034 5.284859 4.934025 5.478673 21 C 8.379506 6.411744 6.530166 6.146772 6.769549 22 C 9.260313 7.492315 7.597164 7.345127 7.885389 23 C 9.265063 7.684519 7.632053 7.544231 7.934378 24 C 8.381294 6.840534 6.600794 6.599560 6.872627 25 C 7.403706 5.641581 5.345197 5.237461 5.562324 26 C 3.317129 2.518118 1.524994 2.537912 2.998430 27 C 3.741877 3.586785 2.534301 3.622929 3.665010 28 C 4.408537 4.728596 3.809564 4.770507 4.656854 29 C 4.714796 5.088784 4.354173 5.125965 5.095359 30 C 4.378859 4.399515 3.851639 4.424461 4.636265 31 C 3.683395 3.113876 2.564738 3.127737 3.616363 32 H 3.131471 4.458967 5.220925 6.634595 7.640521 33 H 1.081069 2.860235 3.594271 4.874961 5.921369 34 H 4.394279 2.661276 1.923745 2.476278 3.072548 35 H 4.912052 2.737924 2.169051 1.093480 2.154571 36 H 8.130972 5.747371 5.877872 4.951785 5.672248 37 H 8.619797 6.563972 6.821773 6.313126 7.047507 38 H 10.096186 8.353187 8.558804 8.276122 8.864130 39 H 8.632728 7.298011 6.942257 7.075432 7.214476 40 H 6.856715 5.154887 4.629057 4.613514 4.790574 41 H 4.029722 3.826515 2.725394 3.862851 3.818091 42 H 5.547658 6.136990 5.438046 6.176699 6.058999 43 H 5.024641 5.080455 4.701004 5.099556 5.348804 44 H 2.722205 1.091211 2.189402 2.814671 4.226145 45 H 3.300998 1.091336 2.177555 2.731171 4.177300 46 H 6.082132 4.225620 2.786888 2.169895 1.092406 47 H 6.849155 4.711693 3.515118 2.171810 1.093040 48 H 5.881388 4.241644 2.830941 2.174930 1.092708 16 17 18 19 20 16 C 0.000000 17 C 2.433321 0.000000 18 C 2.229695 1.371871 0.000000 19 C 7.740755 6.611450 5.699880 0.000000 20 C 3.597256 2.535839 1.469537 4.230437 0.000000 21 C 4.722832 3.029003 2.502969 3.717952 1.403073 22 C 5.979349 4.406670 3.774514 2.452440 2.424829 23 C 6.327856 5.207201 4.270654 1.429236 2.801202 24 C 5.545033 4.944349 3.764555 2.452855 2.425106 25 C 4.161399 3.763888 2.486768 3.718974 1.402459 26 C 3.865337 6.248180 5.757878 10.295885 6.765828 27 C 4.872881 7.237979 6.553766 10.527721 7.370425 28 C 6.127709 8.531068 7.906742 11.862528 8.750318 29 C 6.579261 8.992340 8.555218 12.914391 9.549920 30 C 5.874879 8.222856 7.968385 12.735881 9.099138 31 C 4.533498 6.861070 6.616160 11.495569 7.771083 32 H 6.766654 7.938118 7.054425 8.902596 7.150105 33 H 5.732908 7.627685 7.224647 11.299223 8.088715 34 H 2.431061 4.181524 3.166408 7.104312 3.778835 35 H 2.119283 4.263773 4.332874 9.803784 5.702935 36 H 3.492116 1.080562 2.215685 6.607516 2.940389 37 H 4.829221 2.742005 2.729825 4.583341 2.163138 38 H 6.866914 5.070018 4.648529 2.674751 3.408171 39 H 6.187048 5.883377 4.634019 2.675892 3.408471 40 H 3.783200 4.034597 2.687246 4.593216 2.152228 41 H 4.889327 7.133891 6.273795 9.762181 6.903704 42 H 7.643480 10.059037 9.631591 13.931787 10.620128 43 H 6.520708 8.784629 8.671308 13.631087 9.876852 44 H 3.383724 5.143327 5.012081 9.889184 6.133637 45 H 2.554147 3.924895 3.538967 8.136066 4.485791 46 H 2.767144 4.797977 4.189083 8.574515 5.085192 47 H 2.690779 4.482562 4.395141 9.433943 5.581217 48 H 3.436310 5.707171 5.403770 10.242327 6.526814 21 22 23 24 25 21 C 0.000000 22 C 1.385203 0.000000 23 C 2.411816 1.402741 0.000000 24 C 2.790073 2.427806 1.401745 0.000000 25 C 2.415414 2.790016 2.411793 1.386223 0.000000 26 C 8.038716 9.080454 9.035662 7.927223 6.716367 27 C 8.702542 9.610729 9.366148 8.144269 7.059313 28 C 10.085838 10.994173 10.725081 9.481172 8.420625 29 C 10.849309 11.857322 11.714445 10.524965 9.383024 30 C 10.333163 11.441171 11.461185 10.366237 9.135292 31 C 8.979333 10.111183 10.192693 9.150217 7.887609 32 H 7.922823 8.373482 8.107635 7.346565 6.837453 33 H 9.103562 10.068846 10.130470 9.229318 8.171948 34 H 5.108970 6.003741 5.850933 4.734176 3.541316 35 H 6.804337 8.074434 8.403727 7.546529 6.171363 36 H 2.932345 4.252800 5.275535 5.288167 4.291232 37 H 1.085076 2.133078 3.389864 3.874911 3.403885 38 H 2.147336 1.084662 2.159171 3.410175 3.874649 39 H 3.874843 3.410468 2.158384 1.084778 2.148391 40 H 3.397309 3.874184 3.395171 2.143039 1.084191 41 H 8.253289 9.046858 8.671141 7.397518 6.413862 42 H 11.926513 12.923487 12.751656 11.541532 10.421493 43 H 11.064680 12.224888 12.327786 11.278518 10.014883 44 H 7.098104 8.256957 8.570620 7.793868 6.557328 45 H 5.426004 6.527680 6.827924 6.109297 4.918563 46 H 6.442097 7.429287 7.308234 6.150784 4.920436 47 H 6.779019 7.935143 8.090051 7.124715 5.812745 48 H 7.832578 8.935469 8.935622 7.822567 6.540387 26 27 28 29 30 26 C 0.000000 27 C 1.395911 0.000000 28 C 2.410305 1.386701 0.000000 29 C 2.829280 2.430473 1.386428 0.000000 30 C 2.445868 2.787276 2.383030 1.391386 0.000000 31 C 1.396728 2.380961 2.724299 2.396730 1.385629 32 H 5.638284 5.629420 6.454807 7.218822 7.226491 33 H 3.163240 3.683948 4.097669 4.094858 3.621591 34 H 3.196218 3.611383 4.996520 5.879397 5.636228 35 H 2.765113 4.043006 5.001113 5.058359 4.105299 36 H 7.302316 8.314190 9.602142 10.032832 9.218693 37 H 8.341804 9.146915 10.517384 11.167283 10.526686 38 H 10.058674 10.634541 12.020282 12.854098 12.391845 39 H 8.150253 8.182483 9.464982 10.601093 10.584242 40 H 5.897468 6.123894 7.462347 8.473567 8.317774 41 H 2.147496 1.082750 2.148322 3.405875 3.869937 42 H 3.913246 3.406977 2.148860 1.084163 2.164793 43 H 3.413056 3.871190 3.380956 2.164689 1.084449 44 H 2.742015 3.991976 4.931937 4.989360 4.054723 45 H 3.462761 4.491334 5.717432 6.141308 5.436166 46 H 3.324126 3.653949 4.733632 5.438516 5.221745 47 H 4.007964 4.727079 5.638554 5.959000 5.404781 48 H 2.666615 3.192122 3.927457 4.234303 3.845798 31 32 33 34 35 31 C 0.000000 32 H 6.485877 0.000000 33 H 3.118423 4.162490 0.000000 34 H 4.435592 5.020110 4.971538 0.000000 35 H 2.833864 7.123858 4.783823 3.479599 0.000000 36 H 7.858932 8.741188 8.550640 5.223977 5.207010 37 H 9.149362 8.377516 9.278935 5.637160 6.817710 38 H 11.045740 9.127335 10.908429 7.027141 8.943017 39 H 9.445601 7.402189 9.505410 5.022513 8.084623 40 H 7.129638 6.475870 7.585957 2.757323 5.630155 41 H 3.369531 5.288570 4.240781 3.171404 4.523045 42 H 3.390734 8.002088 4.862020 6.933425 6.065336 43 H 2.136356 8.015601 4.126202 6.557514 4.577490 44 H 2.809100 5.155181 2.682100 3.643058 2.561365 45 H 4.107631 4.597734 3.789301 2.556657 3.021121 46 H 4.247832 7.419807 6.259208 2.651603 3.062893 47 H 4.427762 8.597276 6.840039 3.881777 2.513499 48 H 3.064319 7.889435 5.745004 3.746691 2.475770 36 37 38 39 40 36 H 0.000000 37 H 2.312867 0.000000 38 H 4.712844 2.457188 0.000000 39 H 6.302138 4.959649 4.305822 0.000000 40 H 4.763129 4.300683 4.958828 2.472909 0.000000 41 H 8.210927 8.808436 10.092382 7.334074 5.433697 42 H 11.095616 12.250392 13.925607 11.576173 9.491742 43 H 9.731317 11.175113 13.144399 11.548654 9.238901 44 H 6.034501 7.109539 9.064472 8.308923 6.115127 45 H 4.830496 5.527222 7.346031 6.681090 4.607102 46 H 5.808966 6.878076 8.454569 6.377226 4.041244 47 H 5.372687 6.965347 8.864409 7.543118 5.155852 48 H 6.703280 8.112590 9.924791 8.087699 5.702730 41 42 43 44 45 41 H 0.000000 42 H 4.291290 0.000000 43 H 4.953930 2.522942 0.000000 44 H 4.477062 5.989586 4.533651 0.000000 45 H 4.567108 7.200579 6.087151 1.772235 0.000000 46 H 3.494829 6.393028 6.056471 4.767275 4.408127 47 H 4.896582 6.872472 5.984040 4.909722 4.823198 48 H 3.556777 5.130748 4.542092 4.415797 4.737552 46 47 48 46 H 0.000000 47 H 1.775401 0.000000 48 H 1.774650 1.771091 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2295882 0.0722157 0.0655256 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2351598854 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-53453.chk" B after Tr= -0.000012 -0.000007 0.000011 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40649283. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1105. Iteration 1 A*A^-1 deviation from orthogonality is 2.93D-15 for 3015 2545. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2574. Iteration 1 A^-1*A deviation from orthogonality is 3.11D-15 for 3642 725. Error on total polarization charges = 0.00935 SCF Done: E(RAPF) = -1794.20712089 A.U. after 3 cycles NFock= 3 Conv=0.94D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000043 0.000000277 -0.000000065 2 9 0.000000351 0.000000749 0.000000537 3 9 0.000000030 0.000000690 0.000000043 4 8 -0.000000007 -0.000000033 0.000000066 5 7 0.000000251 0.000000065 0.000000420 6 7 0.000000463 -0.000000373 0.000000308 7 7 0.000000568 -0.000000174 0.000000728 8 7 -0.000000274 0.000000041 -0.000000276 9 7 -0.000000453 -0.000001658 -0.000000870 10 6 0.000000492 -0.000000364 0.000000564 11 6 0.000000567 -0.000000031 0.000000647 12 6 0.000000168 -0.000000017 0.000000363 13 6 0.000000028 0.000000390 -0.000000015 14 6 -0.000000035 0.000000528 0.000000031 15 6 -0.000000197 0.000000587 -0.000000220 16 6 0.000000099 0.000000126 -0.000000118 17 6 -0.000000185 -0.000000113 -0.000000095 18 6 -0.000000173 -0.000000280 -0.000000232 19 6 -0.000000533 -0.000001312 -0.000000886 20 6 -0.000000191 -0.000000572 -0.000000272 21 6 -0.000000174 -0.000000753 -0.000000313 22 6 -0.000000033 -0.000001129 -0.000000568 23 6 -0.000000344 -0.000001130 -0.000000585 24 6 -0.000000380 -0.000000940 -0.000000448 25 6 -0.000000206 -0.000000693 -0.000000490 26 6 0.000000002 0.000000564 0.000000145 27 6 -0.000000048 0.000000554 0.000000140 28 6 0.000000051 0.000000651 0.000000353 29 6 0.000000147 0.000001000 0.000000250 30 6 0.000000185 0.000001011 0.000000434 31 6 0.000000240 0.000000670 0.000000595 32 1 0.000000472 -0.000000612 0.000000500 33 1 0.000000516 0.000000281 0.000000703 34 1 -0.000000071 -0.000000042 -0.000000104 35 1 0.000000012 0.000000605 0.000000111 36 1 -0.000000079 -0.000000201 -0.000000146 37 1 -0.000000129 -0.000000664 -0.000000286 38 1 -0.000000220 -0.000001185 -0.000000535 39 1 -0.000000468 -0.000000976 -0.000000717 40 1 -0.000000353 -0.000000463 -0.000000521 41 1 -0.000000077 0.000000352 -0.000000071 42 1 0.000000156 0.000001147 0.000000372 43 1 0.000000258 0.000001199 0.000000571 44 1 0.000000335 0.000000337 0.000000413 45 1 0.000000237 -0.000000052 0.000000306 46 1 -0.000000371 0.000000450 -0.000000354 47 1 -0.000000350 0.000000698 -0.000000282 48 1 -0.000000233 0.000000794 -0.000000129 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001658 RMS 0.000000500 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000381 RMS 0.000000064 Search for a local minimum. Step number 252 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 252 DE= 1.91D-11 DEPred=-1.07D-11 R=-1.79D+00 Trust test=-1.79D+00 RLast= 6.45D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 ITU= -1 0 -1 0 0 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 ITU= 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 ITU= 0 -1 -1 0 0 -1 -1 -1 0 0 -1 0 -1 -1 -1 0 -1 0 0 0 ITU= -1 -1 0 -1 -1 0 0 -1 0 0 -1 -1 -1 -1 0 0 -1 0 -1 -1 Eigenvalues --- 0.00222 0.00286 0.00302 0.00402 0.00504 Eigenvalues --- 0.00813 0.00948 0.01268 0.01473 0.01637 Eigenvalues --- 0.01795 0.01929 0.02049 0.02068 0.02079 Eigenvalues --- 0.02129 0.02143 0.02154 0.02175 0.02186 Eigenvalues --- 0.02195 0.02202 0.02213 0.02229 0.02234 Eigenvalues --- 0.02255 0.02268 0.02290 0.02305 0.02413 Eigenvalues --- 0.02476 0.02502 0.03123 0.04586 0.04694 Eigenvalues --- 0.04884 0.05088 0.05497 0.05563 0.05582 Eigenvalues --- 0.05801 0.06104 0.06284 0.06627 0.07318 Eigenvalues --- 0.07400 0.08459 0.08638 0.09900 0.12600 Eigenvalues --- 0.15078 0.15507 0.15784 0.15944 0.15959 Eigenvalues --- 0.15994 0.16001 0.16002 0.16011 0.16021 Eigenvalues --- 0.16026 0.16121 0.16191 0.16967 0.18637 Eigenvalues --- 0.19119 0.19349 0.20690 0.21998 0.22062 Eigenvalues --- 0.22355 0.22818 0.23015 0.23409 0.23760 Eigenvalues --- 0.23982 0.24477 0.24678 0.24852 0.24981 Eigenvalues --- 0.25087 0.25173 0.25808 0.26404 0.26583 Eigenvalues --- 0.27226 0.28521 0.29405 0.30088 0.31096 Eigenvalues --- 0.32188 0.33623 0.34445 0.34502 0.34532 Eigenvalues --- 0.34671 0.34741 0.34816 0.34997 0.35354 Eigenvalues --- 0.35415 0.35439 0.35466 0.35496 0.35577 Eigenvalues --- 0.35686 0.35982 0.36126 0.36543 0.37110 Eigenvalues --- 0.39627 0.40892 0.41299 0.42137 0.42340 Eigenvalues --- 0.42872 0.44216 0.45320 0.45568 0.46570 Eigenvalues --- 0.46785 0.46879 0.47225 0.47366 0.47549 Eigenvalues --- 0.47935 0.48504 0.49181 0.51298 0.51475 Eigenvalues --- 0.52637 0.53756 0.54057 0.56218 0.59269 Eigenvalues --- 0.65091 0.67583 1.26679 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 252 251 250 249 248 247 246 245 244 243 RFO step: Lambda=-5.72117850D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.21648123D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002583 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28399 0.00000 0.00000 0.00000 0.00000 3.28399 R2 3.24078 0.00000 0.00000 0.00000 0.00000 3.24078 R3 2.56040 -0.00000 0.00000 -0.00000 -0.00000 2.56039 R4 2.54003 0.00000 0.00000 0.00000 0.00000 2.54003 R5 2.65202 0.00000 0.00000 0.00000 0.00000 2.65202 R6 1.84701 -0.00000 0.00000 0.00000 0.00000 1.84701 R7 2.55187 0.00000 0.00000 0.00000 0.00000 2.55187 R8 2.54375 -0.00000 0.00000 -0.00000 -0.00000 2.54375 R9 2.73198 0.00000 0.00000 0.00000 0.00000 2.73198 R10 2.49770 -0.00000 0.00000 -0.00000 -0.00000 2.49770 R11 2.56659 -0.00000 0.00000 -0.00000 -0.00000 2.56659 R12 2.49785 0.00000 0.00000 0.00000 0.00000 2.49785 R13 2.46561 -0.00000 0.00000 -0.00000 -0.00000 2.46561 R14 2.60519 0.00000 0.00000 -0.00000 -0.00000 2.60519 R15 2.19787 -0.00000 0.00000 -0.00000 -0.00000 2.19787 R16 2.04441 -0.00000 0.00000 -0.00000 -0.00000 2.04441 R17 2.04293 0.00000 0.00000 0.00000 0.00000 2.04293 R18 2.93706 -0.00000 0.00000 -0.00000 -0.00000 2.93706 R19 2.06209 0.00000 0.00000 0.00000 0.00000 2.06209 R20 2.06233 0.00000 0.00000 0.00000 0.00000 2.06233 R21 2.95973 -0.00000 0.00000 -0.00000 -0.00000 2.95973 R22 2.88182 -0.00000 0.00000 -0.00000 -0.00000 2.88182 R23 2.89967 -0.00000 0.00000 -0.00000 -0.00000 2.89967 R24 2.84265 -0.00000 0.00000 -0.00000 -0.00000 2.84265 R25 2.06638 0.00000 0.00000 0.00000 0.00000 2.06638 R26 2.06435 -0.00000 0.00000 -0.00000 -0.00000 2.06435 R27 2.06555 0.00000 0.00000 0.00000 0.00000 2.06555 R28 2.06492 -0.00000 0.00000 -0.00000 -0.00000 2.06492 R29 2.59246 0.00000 0.00000 -0.00000 -0.00000 2.59246 R30 2.04197 0.00000 0.00000 0.00000 0.00000 2.04197 R31 2.77702 0.00000 0.00000 0.00000 0.00000 2.77702 R32 2.70086 -0.00000 0.00000 -0.00000 -0.00000 2.70086 R33 2.65142 0.00000 0.00000 -0.00000 -0.00000 2.65142 R34 2.65026 0.00000 0.00000 0.00000 0.00000 2.65026 R35 2.61765 0.00000 0.00000 0.00000 0.00000 2.61766 R36 2.05050 0.00000 0.00000 0.00000 0.00000 2.05050 R37 2.65080 -0.00000 0.00000 -0.00000 -0.00000 2.65080 R38 2.04971 -0.00000 0.00000 -0.00000 -0.00000 2.04971 R39 2.64891 -0.00000 0.00000 -0.00000 -0.00000 2.64891 R40 2.61958 -0.00000 0.00000 -0.00000 -0.00000 2.61958 R41 2.04993 -0.00000 0.00000 -0.00000 -0.00000 2.04993 R42 2.04882 0.00000 0.00000 0.00000 0.00000 2.04882 R43 2.63789 -0.00000 0.00000 -0.00000 -0.00000 2.63789 R44 2.63943 -0.00000 0.00000 -0.00000 -0.00000 2.63943 R45 2.62049 -0.00000 0.00000 -0.00000 -0.00000 2.62049 R46 2.04610 -0.00000 0.00000 -0.00000 -0.00000 2.04610 R47 2.61997 0.00000 0.00000 0.00000 0.00000 2.61997 R48 2.62934 0.00000 0.00000 0.00000 0.00000 2.62934 R49 2.04877 0.00000 0.00000 0.00000 0.00000 2.04877 R50 2.61846 0.00000 0.00000 0.00000 0.00000 2.61846 R51 2.04931 0.00000 0.00000 0.00000 0.00000 2.04931 A1 1.56409 0.00000 0.00000 0.00000 0.00000 1.56409 A2 1.85758 -0.00000 0.00000 0.00000 0.00000 1.85758 A3 1.91338 -0.00000 0.00000 -0.00000 -0.00000 1.91338 A4 2.11061 0.00000 0.00000 0.00000 0.00000 2.11061 A5 2.25878 0.00000 0.00000 0.00000 0.00000 2.25878 A6 1.78733 0.00000 0.00000 0.00000 0.00000 1.78734 A7 1.78476 0.00000 0.00000 -0.00000 -0.00000 1.78476 A8 1.96107 0.00000 0.00000 0.00000 0.00000 1.96107 A9 2.01072 -0.00000 0.00000 -0.00000 -0.00000 2.01072 A10 2.12132 0.00000 0.00000 0.00000 0.00000 2.12132 A11 2.15113 -0.00000 0.00000 -0.00000 -0.00000 2.15113 A12 1.92858 0.00000 0.00000 0.00000 0.00000 1.92858 A13 2.14607 -0.00000 0.00000 -0.00000 -0.00000 2.14607 A14 2.20848 -0.00000 0.00000 -0.00000 -0.00000 2.20848 A15 1.96939 0.00000 0.00000 0.00000 0.00000 1.96939 A16 1.89858 -0.00000 0.00000 -0.00000 -0.00000 1.89858 A17 1.85784 -0.00000 0.00000 0.00000 0.00000 1.85784 A18 1.92835 -0.00000 0.00000 -0.00000 -0.00000 1.92835 A19 1.91199 -0.00000 0.00000 0.00000 0.00000 1.91199 A20 1.89515 0.00000 0.00000 0.00000 0.00000 1.89515 A21 1.91794 0.00000 0.00000 0.00000 0.00000 1.91794 A22 1.92584 0.00000 0.00000 -0.00000 -0.00000 1.92584 A23 1.87164 0.00000 0.00000 0.00000 0.00000 1.87165 A24 1.90699 -0.00000 0.00000 -0.00000 -0.00000 1.90699 A25 1.91502 -0.00000 0.00000 -0.00000 -0.00000 1.91502 A26 1.92623 -0.00000 0.00000 -0.00000 -0.00000 1.92623 A27 1.94689 0.00000 0.00000 0.00000 0.00000 1.94689 A28 1.92833 -0.00000 0.00000 -0.00000 -0.00000 1.92833 A29 1.88421 -0.00000 0.00000 0.00000 0.00000 1.88421 A30 1.91082 0.00000 0.00000 0.00000 0.00000 1.91082 A31 1.90224 -0.00000 0.00000 -0.00000 -0.00000 1.90224 A32 1.89015 0.00000 0.00000 0.00000 0.00000 1.89015 A33 1.92431 0.00000 0.00000 0.00000 0.00000 1.92431 A34 1.92629 -0.00000 0.00000 -0.00000 -0.00000 1.92629 A35 1.93096 -0.00000 0.00000 -0.00000 -0.00000 1.93095 A36 1.89643 -0.00000 0.00000 0.00000 0.00000 1.89643 A37 1.89567 -0.00000 0.00000 0.00000 0.00000 1.89567 A38 1.88930 0.00000 0.00000 0.00000 0.00000 1.88930 A39 1.98177 -0.00000 0.00000 -0.00000 -0.00000 1.98177 A40 2.14274 -0.00000 0.00000 0.00000 0.00000 2.14274 A41 2.15838 0.00000 0.00000 0.00000 0.00000 2.15838 A42 1.92822 -0.00000 0.00000 -0.00000 -0.00000 1.92822 A43 2.10590 0.00000 0.00000 0.00000 0.00000 2.10590 A44 2.24879 -0.00000 0.00000 -0.00000 -0.00000 2.24879 A45 1.98955 -0.00000 0.00000 0.00000 0.00000 1.98955 A46 2.08860 0.00000 0.00000 0.00000 0.00000 2.08860 A47 2.20493 -0.00000 0.00000 -0.00000 -0.00000 2.20493 A48 2.11548 0.00000 0.00000 0.00000 0.00000 2.11548 A49 2.09345 -0.00000 0.00000 -0.00000 -0.00000 2.09345 A50 2.07426 -0.00000 0.00000 0.00000 0.00000 2.07426 A51 2.10897 -0.00000 0.00000 -0.00000 -0.00000 2.10897 A52 2.09847 -0.00000 0.00000 -0.00000 -0.00000 2.09847 A53 2.07560 0.00000 0.00000 0.00000 0.00000 2.07560 A54 2.09063 0.00000 0.00000 -0.00000 -0.00000 2.09063 A55 2.09951 -0.00000 0.00000 -0.00000 -0.00000 2.09951 A56 2.09301 -0.00000 0.00000 0.00000 0.00000 2.09301 A57 2.09417 -0.00000 0.00000 -0.00000 -0.00000 2.09417 A58 2.09597 -0.00000 0.00000 -0.00000 -0.00000 2.09597 A59 2.09304 0.00000 0.00000 0.00000 0.00000 2.09304 A60 2.09057 0.00000 0.00000 -0.00000 -0.00000 2.09057 A61 2.09303 0.00000 0.00000 -0.00000 -0.00000 2.09303 A62 2.09958 -0.00000 0.00000 0.00000 0.00000 2.09958 A63 2.10886 -0.00000 0.00000 -0.00000 -0.00000 2.10886 A64 2.08274 -0.00000 0.00000 -0.00000 -0.00000 2.08274 A65 2.09156 0.00000 0.00000 0.00000 0.00000 2.09156 A66 2.09976 0.00000 0.00000 0.00000 0.00000 2.09976 A67 2.14152 -0.00000 0.00000 -0.00000 -0.00000 2.14152 A68 2.04182 0.00000 0.00000 0.00000 0.00000 2.04182 A69 2.09510 -0.00000 0.00000 -0.00000 -0.00000 2.09510 A70 2.08655 0.00000 0.00000 0.00000 0.00000 2.08655 A71 2.10154 -0.00000 0.00000 -0.00000 -0.00000 2.10154 A72 2.07013 0.00000 0.00000 0.00000 0.00000 2.07013 A73 2.07623 -0.00000 0.00000 -0.00000 -0.00000 2.07623 A74 2.13682 -0.00000 0.00000 0.00000 0.00000 2.13682 A75 2.06226 -0.00000 0.00000 -0.00000 -0.00000 2.06226 A76 2.10090 0.00000 0.00000 0.00000 0.00000 2.10090 A77 2.12003 0.00000 0.00000 0.00000 0.00000 2.12003 A78 2.08259 -0.00000 0.00000 -0.00000 -0.00000 2.08259 A79 2.11945 0.00000 0.00000 0.00000 0.00000 2.11945 A80 2.08114 0.00000 0.00000 -0.00000 -0.00000 2.08114 A81 2.08334 -0.00000 0.00000 -0.00000 -0.00000 2.08334 A82 2.05206 0.00000 0.00000 0.00000 0.00000 2.05206 A83 2.14778 0.00000 0.00000 0.00000 0.00000 2.14778 A84 3.14103 -0.00000 0.00000 0.00000 0.00000 3.14103 A85 3.14245 0.00000 0.00000 0.00000 0.00000 3.14245 D1 0.00082 0.00000 0.00000 0.00000 0.00000 0.00082 D2 3.11686 0.00000 0.00000 0.00000 0.00000 3.11687 D3 0.00676 -0.00000 0.00000 -0.00000 -0.00000 0.00676 D4 -3.11186 -0.00000 0.00000 0.00000 0.00000 -3.11186 D5 1.27053 -0.00000 0.00000 0.00000 0.00000 1.27053 D6 -0.83348 0.00000 0.00000 0.00000 0.00000 -0.83348 D7 -2.93207 -0.00000 0.00000 0.00000 0.00000 -2.93207 D8 0.00186 0.00000 0.00000 0.00000 0.00000 0.00187 D9 3.11518 0.00000 0.00000 0.00000 0.00000 3.11518 D10 -0.00285 -0.00000 0.00000 -0.00000 -0.00000 -0.00285 D11 -3.13384 -0.00000 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D103 0.00008 -0.00000 0.00000 -0.00000 -0.00000 0.00008 D104 3.14111 -0.00000 0.00000 -0.00000 -0.00000 3.14111 D105 -0.01083 0.00000 0.00000 0.00000 0.00000 -0.01083 D106 3.12856 0.00000 0.00000 0.00000 0.00000 3.12856 D107 -3.13886 0.00000 0.00000 0.00000 0.00000 -3.13885 D108 0.00054 0.00000 0.00000 0.00000 0.00000 0.00054 D109 3.14109 -0.00000 0.00000 -0.00000 -0.00000 3.14109 D110 -0.00063 -0.00000 0.00000 0.00000 0.00000 -0.00063 D111 0.00006 -0.00000 0.00000 -0.00000 -0.00000 0.00006 D112 3.14153 0.00000 0.00000 -0.00000 -0.00000 3.14153 D113 -3.14116 0.00000 0.00000 0.00000 0.00000 -3.14116 D114 0.00016 0.00000 0.00000 0.00000 0.00000 0.00016 D115 0.00055 0.00000 0.00000 0.00000 0.00000 0.00055 D116 -3.14131 0.00000 0.00000 0.00000 0.00000 -3.14131 D117 0.00006 -0.00000 0.00000 -0.00000 -0.00000 0.00006 D118 -3.14080 -0.00000 0.00000 -0.00000 -0.00000 -3.14080 D119 -3.14126 0.00000 0.00000 -0.00000 -0.00000 -3.14126 D120 0.00106 0.00000 0.00000 -0.00000 -0.00000 0.00106 D121 3.13882 -0.00000 0.00000 -0.00000 -0.00000 3.13881 D122 -0.00061 -0.00000 0.00000 -0.00000 -0.00000 -0.00061 D123 -0.00349 -0.00000 0.00000 -0.00000 -0.00000 -0.00349 D124 3.14026 -0.00000 0.00000 -0.00000 -0.00000 3.14026 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000166 0.000006 NO RMS Displacement 0.000026 0.000004 NO Predicted change in Energy=-1.429319D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964999 7.977813 6.696179 2 9 0 -2.000558 10.814025 2.790444 3 9 0 2.384598 9.355887 -0.047430 4 8 0 1.084290 8.430113 4.473326 5 7 0 1.112225 11.209737 5.093617 6 7 0 2.117099 10.937286 5.953594 7 7 0 2.694585 12.634686 4.573033 8 7 0 -0.488041 7.380425 6.491696 9 7 0 3.764717 4.202448 11.976108 10 6 0 3.038840 11.816514 5.601012 11 6 0 1.474408 12.219254 4.280183 12 6 0 -0.110574 10.438701 5.111381 13 6 0 -0.053997 9.196426 4.179092 14 6 0 -1.351647 8.342112 4.377328 15 6 0 -1.365894 7.116372 3.454367 16 6 0 -1.473547 7.894168 5.808169 17 6 0 -2.183205 7.277929 8.052648 18 6 0 -0.863211 7.031638 7.771602 19 6 0 2.980863 4.684889 11.265094 20 6 0 0.124513 6.436283 8.682368 21 6 0 -0.109822 6.366600 10.063977 22 6 0 0.820479 5.791135 10.913783 23 6 0 2.016710 5.277011 10.391873 24 6 0 2.266408 5.348543 9.014403 25 6 0 1.326428 5.923394 8.173215 26 6 0 0.067776 9.647530 2.727444 27 6 0 1.184461 9.289988 1.969985 28 6 0 1.297016 9.716454 0.655300 29 6 0 0.330567 10.498860 0.042113 30 6 0 -0.788112 10.862850 0.785095 31 6 0 -0.898400 10.436314 2.098819 32 1 0 3.991797 11.872409 6.110089 33 1 0 0.826370 12.616679 3.511540 34 1 0 0.907649 7.989449 5.327674 35 1 0 -2.211409 8.975220 4.141361 36 1 0 -2.733396 7.070035 8.959116 37 1 0 -1.019797 6.781027 10.485385 38 1 0 0.631601 5.744578 11.980858 39 1 0 3.191730 4.951444 8.610875 40 1 0 1.515230 5.972287 7.106709 41 1 0 1.959314 8.679510 2.416378 42 1 0 0.452554 10.813420 -0.988217 43 1 0 -1.576573 11.472902 0.358249 44 1 0 -0.940318 11.089422 4.830612 45 1 0 -0.256507 10.114576 6.143205 46 1 0 -0.483911 6.497372 3.634080 47 1 0 -2.259239 6.513433 3.636405 48 1 0 -1.368430 7.423861 2.405818 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.922297 0.000000 3 F 8.717427 5.423033 0.000000 4 O 4.641378 4.246341 4.794277 0.000000 5 N 5.444014 3.892378 5.611244 2.848131 0.000000 6 N 5.927700 5.193823 6.211655 3.089304 1.350393 7 N 7.630538 5.341984 5.674090 4.503490 2.192111 8 N 2.556170 5.270349 7.410444 2.765482 4.379395 9 N 9.349872 12.701486 13.154015 9.019400 10.173814 10 C 7.209792 5.856603 6.195774 4.069355 2.082660 11 C 6.598120 4.033532 5.268355 3.814065 1.346097 12 C 4.088434 3.016563 5.831955 2.422652 1.445700 13 C 4.036667 2.886879 4.882178 1.403391 2.499969 14 C 2.848277 3.008262 5.879265 2.439416 3.847987 15 C 3.715987 3.810017 5.598590 2.961013 5.058048 16 C 1.737811 4.232017 7.163096 2.934549 4.264949 17 C 1.714949 6.342565 9.528589 4.981526 5.922401 18 C 2.543481 6.357039 8.779958 4.077636 5.341391 19 C 8.189726 11.584496 12.253446 7.984472 9.173471 20 C 3.983259 7.641683 9.478473 4.755267 6.053145 21 C 4.700012 8.732626 10.835060 6.077777 7.046549 22 C 6.074503 9.958730 11.631943 6.965148 7.957430 23 C 6.765346 10.226372 11.213903 6.770573 8.005426 24 C 6.297209 9.317518 9.909066 5.613809 7.145508 25 C 4.981829 7.997582 8.971105 4.475651 6.121701 26 C 5.266548 2.375433 3.626658 2.358709 3.021612 27 C 6.424697 3.624939 2.348326 2.648799 3.667114 28 C 7.594726 4.078909 1.344125 4.034508 4.686438 29 C 7.841749 3.617567 2.352329 4.948077 5.160817 30 C 6.928433 2.343893 3.609727 4.798661 4.721755 31 C 5.608099 1.354903 4.068389 3.687029 3.689120 32 H 7.994273 6.931705 6.843319 4.793954 3.124786 33 H 6.784945 3.429441 5.072190 4.303358 2.136391 34 H 4.107353 4.782618 5.739362 0.977393 3.235257 35 H 2.844260 2.291427 6.230101 3.356930 4.116600 36 H 2.449201 7.253070 10.608339 6.045399 6.846021 37 H 4.424273 8.742944 11.364858 6.579629 7.295899 38 H 6.771315 10.820871 12.680468 7.986242 8.805285 39 H 7.122519 9.757413 9.747657 5.801875 7.474067 40 H 4.925761 7.377895 7.961549 3.627854 5.625463 41 H 6.561855 4.514052 2.590116 2.249200 3.779843 42 H 8.875262 4.505112 2.596590 5.992303 6.130329 43 H 7.369717 2.555279 4.509679 5.768242 5.451843 44 H 4.154731 2.315651 6.152683 3.361341 2.072818 45 H 3.493919 3.843429 6.773109 2.724637 2.043144 46 H 4.209982 4.652464 5.472931 2.626609 5.185005 47 H 3.464783 4.390633 6.573843 3.943765 5.962004 48 H 4.611192 3.469976 4.882251 3.361989 5.264101 6 7 8 9 10 6 N 0.000000 7 N 2.262875 0.000000 8 N 4.441573 6.435654 0.000000 9 N 9.183864 11.271794 7.633103 0.000000 10 C 1.321727 1.358182 5.736819 9.957045 0.000000 11 C 2.203814 1.321808 5.670649 11.346451 2.086681 12 C 2.433195 3.602928 3.376508 10.051528 3.472307 13 C 3.300470 4.419448 2.972271 10.015780 4.295620 14 C 4.609961 5.902244 2.478146 10.052634 5.731077 15 C 5.742539 6.941952 3.172651 10.365046 6.789779 16 C 4.708976 6.432060 1.304747 8.894475 5.982420 17 C 6.024079 8.037126 2.306655 7.760791 7.340233 18 C 5.238462 7.367693 1.378609 6.862936 6.544654 19 C 8.249278 10.395427 6.487260 1.163064 9.107428 20 C 5.628111 7.868424 2.462858 5.393498 6.850907 21 C 6.538012 8.792273 3.732571 4.832375 7.715807 22 C 7.264129 9.515859 4.877798 3.510128 8.333777 23 C 7.193547 9.404988 5.090138 2.592299 8.170813 24 C 6.373766 8.543827 4.252009 3.511433 7.354082 25 C 5.539945 7.737868 2.871018 4.834139 6.654130 26 C 4.033762 4.385137 4.429254 11.351390 4.667880 27 C 4.410503 4.499259 5.185515 11.517954 4.796500 28 C 5.498626 5.081133 6.535058 12.831777 5.648387 29 C 6.191084 5.538914 7.210539 13.923305 6.322366 30 C 5.929517 5.442155 6.691982 13.795941 6.224797 31 C 4.919704 4.885090 5.366956 12.576429 5.447216 32 H 2.100819 2.150900 6.355509 9.658677 1.081856 33 H 3.232641 2.148794 6.166633 12.291545 3.146614 34 H 3.247197 5.033970 1.916718 8.167367 4.388976 35 H 5.086243 6.135699 3.322265 10.948822 6.145620 36 H 6.893192 8.925584 3.350540 7.716914 8.192962 37 H 6.903023 9.111414 4.073278 5.635858 8.104674 38 H 8.093135 10.324987 5.836137 3.492077 9.130478 39 H 6.636737 8.693879 4.891992 3.494868 7.497455 40 H 5.132556 7.224815 2.524715 5.648324 6.224427 41 H 4.199326 4.564559 4.928021 10.709435 4.598702 42 H 7.139663 6.266675 8.283675 14.924781 7.149337 43 H 6.725918 6.112031 7.453351 14.709300 6.993330 44 H 3.260679 3.958119 4.089060 10.982981 4.117751 45 H 2.519287 4.186327 2.765979 9.227473 3.748316 46 H 5.644310 6.975033 2.990948 9.638825 6.676216 47 H 6.640193 7.930156 3.470086 10.544161 7.749321 48 H 6.089316 6.953963 4.179877 11.327716 6.994904 11 12 13 14 15 11 C 0.000000 12 C 2.524565 0.000000 13 C 3.388765 1.554223 0.000000 14 C 4.798777 2.544559 1.566221 0.000000 15 C 5.898194 3.919106 2.563772 1.534438 0.000000 16 C 5.452664 2.969487 2.522873 1.504266 2.481318 17 C 7.212927 4.789293 4.818568 3.915603 4.673145 18 C 6.675764 4.387632 4.271681 3.671104 4.347227 19 C 10.383884 8.973936 8.931728 8.921168 9.263577 20 C 7.392172 5.369038 5.284860 4.934025 5.478670 21 C 8.379476 6.411725 6.530154 6.146768 6.769551 22 C 9.260290 7.492302 7.597155 7.345124 7.885389 23 C 9.265073 7.684528 7.632056 7.544231 7.934371 24 C 8.381335 6.840565 6.600811 6.599563 6.872615 25 C 7.403746 5.641613 5.345215 5.237465 5.562312 26 C 3.317134 2.518117 1.524993 2.537912 2.998430 27 C 3.741883 3.586785 2.534302 3.622929 3.665012 28 C 4.408544 4.728595 3.809564 4.770507 4.656855 29 C 4.714803 5.088782 4.354173 5.125963 5.095359 30 C 4.378866 4.399512 3.851637 4.424459 4.636264 31 C 3.683400 3.113872 2.564737 3.127734 3.616363 32 H 3.131471 4.458968 5.220928 6.634596 7.640524 33 H 1.081070 2.860235 3.594273 4.874964 5.921374 34 H 4.394281 2.661278 1.923746 2.476277 3.072547 35 H 4.912054 2.737923 2.169051 1.093480 2.154570 36 H 8.130958 5.747362 5.877869 4.951786 5.672254 37 H 8.619739 6.563930 6.821748 6.313118 7.047514 38 H 10.096145 8.353163 8.558788 8.276117 8.864133 39 H 8.632795 7.298059 6.942285 7.075438 7.214459 40 H 6.856786 5.154942 4.629091 4.613521 4.790554 41 H 4.029726 3.826517 2.725396 3.862853 3.818093 42 H 5.547666 6.136988 5.438046 6.176697 6.058999 43 H 5.024648 5.080451 4.701002 5.099552 5.348802 44 H 2.722203 1.091212 2.189401 2.814671 4.226144 45 H 3.300997 1.091336 2.177555 2.731169 4.177298 46 H 6.082138 4.225621 2.786890 2.169896 1.092406 47 H 6.849158 4.711692 3.515118 2.171809 1.093040 48 H 5.881392 4.241642 2.830940 2.174929 1.092708 16 17 18 19 20 16 C 0.000000 17 C 2.433321 0.000000 18 C 2.229695 1.371871 0.000000 19 C 7.740754 6.611449 5.699879 0.000000 20 C 3.597256 2.535838 1.469538 4.230436 0.000000 21 C 4.722829 3.029007 2.502969 3.717951 1.403073 22 C 5.979347 4.406672 3.774514 2.452439 2.424829 23 C 6.327855 5.207199 4.270653 1.429236 2.801201 24 C 5.545034 4.944345 3.764555 2.452854 2.425105 25 C 4.161400 3.763884 2.486768 3.718974 1.402459 26 C 3.865335 6.248177 5.757877 10.295889 6.765829 27 C 4.872882 7.237980 6.553767 10.527727 7.370428 28 C 6.127708 8.531068 7.906742 11.862534 8.750321 29 C 6.579259 8.992337 8.555217 12.914396 9.549921 30 C 5.874876 8.222851 7.968382 12.735884 9.099137 31 C 4.533495 6.861064 6.616156 11.495571 7.771082 32 H 6.766650 7.938100 7.054417 8.902612 7.150103 33 H 5.732908 7.627677 7.224645 11.299236 8.088718 34 H 2.431060 4.181522 3.166406 7.104314 3.778835 35 H 2.119283 4.263773 4.332874 9.803785 5.702936 36 H 3.492117 1.080562 2.215684 6.607512 2.940387 37 H 4.829215 2.742013 2.729825 4.583342 2.163138 38 H 6.866912 5.070022 4.648529 2.674750 3.408171 39 H 6.187051 5.883372 4.634018 2.675891 3.408471 40 H 3.783203 4.034590 2.687245 4.593216 2.152228 41 H 4.889330 7.133894 6.273799 9.762189 6.903709 42 H 7.643478 10.059034 9.631591 13.931793 10.620130 43 H 6.520703 8.784622 8.671304 13.631089 9.876850 44 H 3.383725 5.143322 5.012083 9.889199 6.133644 45 H 2.554143 3.924883 3.538966 8.136081 4.485796 46 H 2.767143 4.797980 4.189081 8.574505 5.085187 47 H 2.690780 4.482570 4.395143 9.433935 5.581215 48 H 3.436310 5.707175 5.403769 10.242318 6.526812 21 22 23 24 25 21 C 0.000000 22 C 1.385203 0.000000 23 C 2.411816 1.402740 0.000000 24 C 2.790074 2.427806 1.401745 0.000000 25 C 2.415414 2.790016 2.411793 1.386223 0.000000 26 C 8.038703 9.080445 9.035665 7.927239 6.716383 27 C 8.702533 9.610722 9.366153 8.144287 7.059332 28 C 10.085828 10.994166 10.725086 9.481190 8.420642 29 C 10.849298 11.857314 11.714449 10.524981 9.383040 30 C 10.333150 11.441161 11.461187 10.366252 9.135306 31 C 8.979319 10.111173 10.192694 9.150230 7.887622 32 H 7.922780 8.373447 8.107646 7.346620 6.837504 33 H 9.103536 10.068827 10.130479 9.229355 8.171985 34 H 5.108958 6.003731 5.850935 4.734192 3.541336 35 H 6.804333 8.074431 8.403728 7.546533 6.171368 36 H 2.932351 4.252803 5.275531 5.288159 4.291223 37 H 1.085076 2.133079 3.389865 3.874912 3.403885 38 H 2.147336 1.084662 2.159170 3.410175 3.874649 39 H 3.874844 3.410468 2.158383 1.084778 2.148391 40 H 3.397309 3.874184 3.395172 2.143040 1.084191 41 H 8.253282 9.046853 8.671149 7.397539 6.413883 42 H 11.926503 12.923479 12.751661 11.541549 10.421509 43 H 11.064666 12.224877 12.327787 11.278531 10.014896 44 H 7.098090 8.256949 8.570633 7.793900 6.557360 45 H 5.425984 6.527668 6.827938 6.109333 4.918601 46 H 6.442098 7.429285 7.308225 6.150767 4.920419 47 H 6.779029 7.935149 8.090044 7.124696 5.812726 48 H 7.832579 8.935467 8.935614 7.822556 6.540376 26 27 28 29 30 26 C 0.000000 27 C 1.395910 0.000000 28 C 2.410304 1.386701 0.000000 29 C 2.829280 2.430473 1.386428 0.000000 30 C 2.445868 2.787276 2.383030 1.391386 0.000000 31 C 1.396727 2.380960 2.724299 2.396730 1.385629 32 H 5.638290 5.629431 6.454821 7.218835 7.226500 33 H 3.163245 3.683951 4.097673 4.094863 3.621598 34 H 3.196219 3.611385 4.996523 5.879399 5.636228 35 H 2.765112 4.043005 5.001110 5.058355 4.105294 36 H 7.302313 8.314190 9.602142 10.032829 9.218687 37 H 8.341780 9.146894 10.517363 11.167260 10.526660 38 H 10.058658 10.634527 12.020268 12.854083 12.391828 39 H 8.150280 8.182513 9.465011 10.601121 10.584267 40 H 5.897499 6.123927 7.462378 8.473595 8.317800 41 H 2.147497 1.082750 2.148322 3.405875 3.869937 42 H 3.913246 3.406977 2.148860 1.084163 2.164793 43 H 3.413056 3.871190 3.380956 2.164690 1.084449 44 H 2.742010 3.991971 4.931931 4.989352 4.054714 45 H 3.462760 4.491335 5.717433 6.141307 5.436162 46 H 3.324130 3.653954 4.733637 5.438520 5.221748 47 H 4.007963 4.727080 5.638553 5.958998 5.404777 48 H 2.666614 3.192121 3.927455 4.234301 3.845797 31 32 33 34 35 31 C 0.000000 32 H 6.485883 0.000000 33 H 3.118429 4.162490 0.000000 34 H 4.435591 5.020112 4.971540 0.000000 35 H 2.833860 7.123859 4.783827 3.479599 0.000000 36 H 7.858926 8.741166 8.550630 5.223974 5.207011 37 H 9.149335 8.377437 9.278883 5.637137 6.817702 38 H 11.045722 9.127275 10.908393 7.027126 8.943012 39 H 9.445625 7.402283 9.505471 5.022540 8.084630 40 H 7.129664 6.475961 7.586021 2.757365 5.630163 41 H 3.369530 5.288581 4.240783 3.171408 4.523046 42 H 3.390734 8.002103 4.862026 6.933427 6.065331 43 H 2.136356 8.015610 4.126209 6.557514 4.577484 44 H 2.809092 5.155181 2.682098 3.643060 2.561365 45 H 4.107626 4.597734 3.789300 2.556661 3.021118 46 H 4.247834 7.419812 6.259215 2.651603 3.062893 47 H 4.427759 8.597278 6.840043 3.881777 2.513497 48 H 3.064319 7.889438 5.745009 3.746688 2.475770 36 37 38 39 40 36 H 0.000000 37 H 2.312886 0.000000 38 H 4.712851 2.457190 0.000000 39 H 6.302128 4.959649 4.305822 0.000000 40 H 4.763117 4.300682 4.958828 2.472911 0.000000 41 H 8.210930 8.808417 10.092370 7.334107 5.433735 42 H 11.095613 12.250369 13.925592 11.576201 9.491769 43 H 9.731309 11.175086 13.144381 11.548677 9.238924 44 H 6.034496 7.109503 9.064453 8.308970 6.115178 45 H 4.830483 5.527177 7.346007 6.681143 4.607163 46 H 5.808970 6.878082 8.454571 6.377203 4.041217 47 H 5.372698 6.965367 8.864422 7.543090 5.155818 48 H 6.703286 8.112594 9.924792 8.087684 5.702713 41 42 43 44 45 41 H 0.000000 42 H 4.291289 0.000000 43 H 4.953930 2.522943 0.000000 44 H 4.477060 5.989577 4.533641 0.000000 45 H 4.567112 7.200578 6.087144 1.772236 0.000000 46 H 3.494836 6.393032 6.056473 4.767276 4.408127 47 H 4.896585 6.872469 5.984035 4.909721 4.823195 48 H 3.556775 5.130747 4.542091 4.415794 4.737550 46 47 48 46 H 0.000000 47 H 1.775401 0.000000 48 H 1.774650 1.771091 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2295883 0.0722156 0.0655257 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2349633457 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-53453.chk" B after Tr= 0.000016 0.000008 -0.000013 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40649283. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 94. Iteration 1 A*A^-1 deviation from orthogonality is 2.47D-15 for 2570 2510. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 94. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2254 200. Error on total polarization charges = 0.00935 SCF Done: E(RAPF) = -1794.20712089 A.U. after 4 cycles NFock= 4 Conv=0.28D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000030 0.000000216 0.000000060 2 9 0.000000161 0.000000870 0.000000405 3 9 -0.000000087 0.000000700 0.000000155 4 8 -0.000000084 0.000000185 -0.000000129 5 7 0.000000508 -0.000000165 0.000000526 6 7 0.000000228 -0.000000303 0.000000477 7 7 0.000000548 -0.000000178 0.000000607 8 7 0.000000044 -0.000000201 -0.000000056 9 7 -0.000000388 -0.000001675 -0.000000817 10 6 0.000000443 -0.000000469 0.000000465 11 6 0.000000406 0.000000138 0.000000599 12 6 0.000000389 0.000000293 0.000000332 13 6 0.000000118 0.000000139 0.000000292 14 6 -0.000000065 0.000000321 -0.000000017 15 6 -0.000000325 0.000000626 -0.000000197 16 6 -0.000000330 0.000000282 -0.000000021 17 6 -0.000000016 -0.000000097 -0.000000240 18 6 -0.000000127 -0.000000215 -0.000000218 19 6 -0.000000375 -0.000001438 -0.000000740 20 6 -0.000000239 -0.000000509 -0.000000497 21 6 -0.000000203 -0.000000771 -0.000000419 22 6 -0.000000426 -0.000000972 -0.000000445 23 6 -0.000000240 -0.000001161 -0.000000606 24 6 -0.000000342 -0.000000886 -0.000000742 25 6 -0.000000385 -0.000000555 -0.000000499 26 6 0.000000179 0.000000490 0.000000257 27 6 0.000000094 0.000000445 0.000000085 28 6 0.000000036 0.000000803 0.000000001 29 6 0.000000141 0.000000932 0.000000463 30 6 0.000000225 0.000000982 0.000000478 31 6 0.000000109 0.000000894 0.000000128 32 1 0.000000513 -0.000000661 0.000000508 33 1 0.000000550 0.000000280 0.000000747 34 1 -0.000000093 -0.000000070 -0.000000126 35 1 0.000000058 0.000000599 0.000000186 36 1 -0.000000158 -0.000000177 -0.000000217 37 1 -0.000000102 -0.000000751 -0.000000269 38 1 -0.000000238 -0.000001223 -0.000000487 39 1 -0.000000395 -0.000000957 -0.000000721 40 1 -0.000000286 -0.000000466 -0.000000451 41 1 -0.000000048 0.000000278 0.000000048 42 1 0.000000156 0.000001130 0.000000439 43 1 0.000000311 0.000001172 0.000000582 44 1 0.000000357 0.000000245 0.000000587 45 1 0.000000250 -0.000000021 0.000000295 46 1 -0.000000290 0.000000435 -0.000000325 47 1 -0.000000312 0.000000688 -0.000000305 48 1 -0.000000239 0.000000779 -0.000000177 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001675 RMS 0.000000500 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000391 RMS 0.000000066 Search for a local minimum. Step number 253 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 253 DE= -1.59D-11 DEPred=-1.43D-11 R= 1.11D+00 Trust test= 1.11D+00 RLast= 7.64D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 ITU= 0 -1 0 -1 0 0 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 ITU= 0 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 ITU= -1 0 -1 -1 0 0 -1 -1 -1 0 0 -1 0 -1 -1 -1 0 -1 0 0 ITU= 0 -1 -1 0 -1 -1 0 0 -1 0 0 -1 -1 -1 -1 0 0 -1 0 -1 Eigenvalues --- 0.00222 0.00286 0.00302 0.00402 0.00504 Eigenvalues --- 0.00813 0.00948 0.01268 0.01473 0.01637 Eigenvalues --- 0.01795 0.01929 0.02049 0.02068 0.02079 Eigenvalues --- 0.02129 0.02143 0.02154 0.02175 0.02186 Eigenvalues --- 0.02195 0.02202 0.02213 0.02229 0.02234 Eigenvalues --- 0.02255 0.02268 0.02290 0.02305 0.02413 Eigenvalues --- 0.02476 0.02502 0.03123 0.04586 0.04694 Eigenvalues --- 0.04884 0.05088 0.05497 0.05563 0.05582 Eigenvalues --- 0.05801 0.06104 0.06284 0.06627 0.07318 Eigenvalues --- 0.07400 0.08459 0.08638 0.09900 0.12600 Eigenvalues --- 0.15078 0.15507 0.15784 0.15944 0.15959 Eigenvalues --- 0.15994 0.16001 0.16002 0.16011 0.16021 Eigenvalues --- 0.16026 0.16121 0.16191 0.16967 0.18637 Eigenvalues --- 0.19119 0.19349 0.20690 0.21998 0.22062 Eigenvalues --- 0.22355 0.22818 0.23015 0.23409 0.23760 Eigenvalues --- 0.23982 0.24477 0.24678 0.24852 0.24981 Eigenvalues --- 0.25087 0.25173 0.25808 0.26404 0.26583 Eigenvalues --- 0.27226 0.28521 0.29405 0.30088 0.31096 Eigenvalues --- 0.32188 0.33623 0.34445 0.34502 0.34532 Eigenvalues --- 0.34671 0.34741 0.34816 0.34997 0.35354 Eigenvalues --- 0.35415 0.35439 0.35466 0.35496 0.35577 Eigenvalues --- 0.35686 0.35982 0.36126 0.36543 0.37110 Eigenvalues --- 0.39627 0.40892 0.41299 0.42137 0.42340 Eigenvalues --- 0.42872 0.44216 0.45320 0.45568 0.46570 Eigenvalues --- 0.46785 0.46879 0.47225 0.47366 0.47549 Eigenvalues --- 0.47935 0.48504 0.49181 0.51298 0.51475 Eigenvalues --- 0.52637 0.53756 0.54057 0.56218 0.59269 Eigenvalues --- 0.65091 0.67583 1.26679 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 253 252 251 250 249 248 247 246 245 244 RFO step: Lambda=-5.73554092D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.21648127D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002551 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28399 -0.00000 0.00000 -0.00000 -0.00000 3.28399 R2 3.24078 -0.00000 0.00000 -0.00000 -0.00000 3.24078 R3 2.56039 0.00000 0.00000 0.00000 0.00000 2.56040 R4 2.54003 -0.00000 0.00000 -0.00000 -0.00000 2.54003 R5 2.65202 -0.00000 0.00000 -0.00000 -0.00000 2.65202 R6 1.84701 -0.00000 0.00000 -0.00000 -0.00000 1.84701 R7 2.55187 -0.00000 0.00000 -0.00000 -0.00000 2.55187 R8 2.54375 0.00000 0.00000 0.00000 0.00000 2.54375 R9 2.73198 -0.00000 0.00000 -0.00000 -0.00000 2.73198 R10 2.49770 -0.00000 0.00000 0.00000 0.00000 2.49770 R11 2.56659 0.00000 0.00000 0.00000 0.00000 2.56659 R12 2.49785 -0.00000 0.00000 -0.00000 -0.00000 2.49785 R13 2.46561 0.00000 0.00000 0.00000 0.00000 2.46561 R14 2.60519 -0.00000 0.00000 0.00000 0.00000 2.60519 R15 2.19787 0.00000 0.00000 0.00000 0.00000 2.19787 R16 2.04441 0.00000 0.00000 0.00000 0.00000 2.04441 R17 2.04293 -0.00000 0.00000 -0.00000 -0.00000 2.04293 R18 2.93706 0.00000 0.00000 0.00000 0.00000 2.93706 R19 2.06209 -0.00000 0.00000 -0.00000 -0.00000 2.06209 R20 2.06233 -0.00000 0.00000 -0.00000 -0.00000 2.06233 R21 2.95973 0.00000 0.00000 0.00000 0.00000 2.95973 R22 2.88182 0.00000 0.00000 0.00000 0.00000 2.88182 R23 2.89967 0.00000 0.00000 0.00000 0.00000 2.89967 R24 2.84265 0.00000 0.00000 0.00000 0.00000 2.84265 R25 2.06638 -0.00000 0.00000 -0.00000 -0.00000 2.06638 R26 2.06435 0.00000 0.00000 0.00000 0.00000 2.06435 R27 2.06555 -0.00000 0.00000 -0.00000 -0.00000 2.06555 R28 2.06492 0.00000 0.00000 0.00000 0.00000 2.06492 R29 2.59246 -0.00000 0.00000 0.00000 0.00000 2.59246 R30 2.04197 -0.00000 0.00000 -0.00000 -0.00000 2.04197 R31 2.77702 -0.00000 0.00000 -0.00000 -0.00000 2.77702 R32 2.70086 0.00000 0.00000 0.00000 0.00000 2.70086 R33 2.65142 0.00000 0.00000 0.00000 0.00000 2.65142 R34 2.65026 -0.00000 0.00000 -0.00000 -0.00000 2.65026 R35 2.61766 -0.00000 0.00000 -0.00000 -0.00000 2.61765 R36 2.05050 -0.00000 0.00000 -0.00000 -0.00000 2.05050 R37 2.65080 0.00000 0.00000 0.00000 0.00000 2.65080 R38 2.04971 0.00000 0.00000 0.00000 0.00000 2.04971 R39 2.64891 0.00000 0.00000 0.00000 0.00000 2.64891 R40 2.61958 0.00000 0.00000 0.00000 0.00000 2.61958 R41 2.04993 0.00000 0.00000 0.00000 0.00000 2.04993 R42 2.04882 -0.00000 0.00000 -0.00000 -0.00000 2.04882 R43 2.63789 0.00000 0.00000 0.00000 0.00000 2.63789 R44 2.63943 0.00000 0.00000 0.00000 0.00000 2.63943 R45 2.62049 0.00000 0.00000 0.00000 0.00000 2.62049 R46 2.04610 0.00000 0.00000 0.00000 0.00000 2.04610 R47 2.61997 -0.00000 0.00000 -0.00000 -0.00000 2.61997 R48 2.62934 -0.00000 0.00000 -0.00000 -0.00000 2.62934 R49 2.04877 -0.00000 0.00000 -0.00000 -0.00000 2.04877 R50 2.61846 -0.00000 0.00000 -0.00000 -0.00000 2.61846 R51 2.04931 -0.00000 0.00000 -0.00000 -0.00000 2.04931 A1 1.56409 -0.00000 0.00000 -0.00000 -0.00000 1.56409 A2 1.85758 -0.00000 0.00000 -0.00000 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D121 3.13881 0.00000 0.00000 0.00000 0.00000 3.13882 D122 -0.00061 0.00000 0.00000 0.00000 0.00000 -0.00061 D123 -0.00349 0.00000 0.00000 0.00000 0.00000 -0.00349 D124 3.14026 0.00000 0.00000 0.00000 0.00000 3.14026 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000164 0.000006 NO RMS Displacement 0.000026 0.000004 NO Predicted change in Energy=-1.410724D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965006 7.977806 6.696180 2 9 0 -2.000555 10.814035 2.790445 3 9 0 2.384593 9.355874 -0.047430 4 8 0 1.084285 8.430108 4.473324 5 7 0 1.112234 11.209731 5.093614 6 7 0 2.117111 10.937276 5.953586 7 7 0 2.694600 12.634669 4.573017 8 7 0 -0.488045 7.380429 6.491699 9 7 0 3.764726 4.202469 11.976111 10 6 0 3.038856 11.816497 5.600997 11 6 0 1.474418 12.219245 4.280177 12 6 0 -0.110568 10.438700 5.111384 13 6 0 -0.053999 9.196426 4.179094 14 6 0 -1.351653 8.342117 4.377332 15 6 0 -1.365908 7.116379 3.454369 16 6 0 -1.473553 7.894171 5.808172 17 6 0 -2.183211 7.277921 8.052648 18 6 0 -0.863215 7.031636 7.771603 19 6 0 2.980869 4.684906 11.265097 20 6 0 0.124510 6.436284 8.682369 21 6 0 -0.109844 6.366560 10.063973 22 6 0 0.820459 5.791100 10.913779 23 6 0 2.016713 5.277022 10.391875 24 6 0 2.266430 5.348594 9.014410 25 6 0 1.326446 5.923439 8.173222 26 6 0 0.067773 9.647529 2.727445 27 6 0 1.184456 9.289982 1.969986 28 6 0 1.297013 9.716447 0.655300 29 6 0 0.330568 10.498859 0.042114 30 6 0 -0.788109 10.862855 0.785097 31 6 0 -0.898399 10.436320 2.098821 32 1 0 3.991817 11.872387 6.110067 33 1 0 0.826378 12.616672 3.511537 34 1 0 0.907644 7.989445 5.327673 35 1 0 -2.211413 8.975230 4.141368 36 1 0 -2.733404 7.070024 8.959113 37 1 0 -1.019838 6.780949 10.485377 38 1 0 0.631566 5.744511 11.980850 39 1 0 3.191769 4.951531 8.610887 40 1 0 1.515264 5.972363 7.106721 41 1 0 1.959306 8.679500 2.416378 42 1 0 0.452556 10.813419 -0.988215 43 1 0 -1.576566 11.472911 0.358251 44 1 0 -0.940311 11.089424 4.830623 45 1 0 -0.256495 10.114574 6.143208 46 1 0 -0.483925 6.497377 3.634077 47 1 0 -2.259252 6.513441 3.636410 48 1 0 -1.368447 7.423869 2.405820 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.922309 0.000000 3 F 8.717428 5.423034 0.000000 4 O 4.641381 4.246344 4.794273 0.000000 5 N 5.444027 3.892380 5.611240 2.848130 0.000000 6 N 5.927716 5.193826 6.211648 3.089304 1.350393 7 N 7.630552 5.341980 5.674076 4.503486 2.192111 8 N 2.556170 5.270353 7.410441 2.765481 4.379393 9 N 9.349873 12.701486 13.154006 9.019396 10.173799 10 C 7.209807 5.856603 6.195761 4.069352 2.082660 11 C 6.598133 4.033529 5.268348 3.814062 1.346097 12 C 4.088446 3.016569 5.831955 2.422651 1.445700 13 C 4.036671 2.886882 4.882177 1.403391 2.499969 14 C 2.848277 3.008266 5.879265 2.439416 3.847988 15 C 3.715980 3.810018 5.598588 2.961013 5.058047 16 C 1.737810 4.232023 7.163095 2.934550 4.264952 17 C 1.714949 6.342574 9.528587 4.981528 5.922412 18 C 2.543481 6.357045 8.779955 4.077637 5.341395 19 C 8.189727 11.584496 12.253438 7.984469 9.173458 20 C 3.983259 7.641687 9.478468 4.755267 6.053144 21 C 4.700010 8.732642 10.835067 6.077790 7.046577 22 C 6.074502 9.958743 11.631948 6.965158 7.957450 23 C 6.765347 10.226373 11.213896 6.770570 8.005416 24 C 6.297211 9.317508 9.909046 5.613792 7.145469 25 C 4.981831 7.997572 8.971087 4.475631 6.121662 26 C 5.266552 2.375434 3.626658 2.358708 3.021610 27 C 6.424698 3.624940 2.348326 2.648796 3.667112 28 C 7.594729 4.078909 1.344125 4.034505 4.686435 29 C 7.841754 3.617567 2.352329 4.948074 5.160813 30 C 6.928441 2.343892 3.609727 4.798660 4.721753 31 C 5.608107 1.354903 4.068389 3.687030 3.689119 32 H 7.994290 6.931705 6.843302 4.793950 3.124786 33 H 6.784955 3.429435 5.072187 4.303356 2.136391 34 H 4.107355 4.782621 5.739358 0.977393 3.235256 35 H 2.844261 2.291432 6.230103 3.356929 4.116600 36 H 2.449199 7.253079 10.608338 6.045402 6.846034 37 H 4.424270 8.742973 11.364876 6.579654 7.295954 38 H 6.771312 10.820891 12.680479 7.986259 8.805321 39 H 7.122522 9.757394 9.747626 5.801846 7.474004 40 H 4.925766 7.377874 7.961517 3.627814 5.625394 41 H 6.561853 4.514052 2.590116 2.249196 3.779840 42 H 8.875267 4.505111 2.596590 5.992300 6.130326 43 H 7.369726 2.555279 4.509679 5.768241 5.451842 44 H 4.154739 2.315661 6.152689 3.361341 2.072819 45 H 3.493936 3.843438 6.773106 2.724634 2.043143 46 H 4.209977 4.652464 5.472924 2.626607 5.185003 47 H 3.464772 4.390637 6.573842 3.943764 5.962005 48 H 4.611185 3.469975 4.882253 3.361991 5.264102 6 7 8 9 10 6 N 0.000000 7 N 2.262876 0.000000 8 N 4.441572 6.435651 0.000000 9 N 9.183848 11.271777 7.633103 0.000000 10 C 1.321727 1.358182 5.736818 9.957027 0.000000 11 C 2.203814 1.321808 5.670646 11.346436 2.086681 12 C 2.433194 3.602927 3.376504 10.051515 3.472307 13 C 3.300470 4.419444 2.972269 10.015775 4.295618 14 C 4.609962 5.902242 2.478146 10.052634 5.731077 15 C 5.742540 6.941947 3.172655 10.365054 6.789776 16 C 4.708981 6.432062 1.304747 8.894475 5.982423 17 C 6.024094 8.037140 2.306654 7.760793 7.340248 18 C 5.238469 7.367698 1.378609 6.862937 6.544661 19 C 8.249264 10.395413 6.487260 1.163064 9.107414 20 C 5.628112 7.868425 2.462858 5.393499 6.850909 21 C 6.538047 8.792309 3.732574 4.832375 7.715846 22 C 7.264155 9.515887 4.877801 3.510128 8.333807 23 C 7.193536 9.404978 5.090138 2.592299 8.170803 24 C 6.373720 8.543780 4.252006 3.511433 7.354033 25 C 5.539900 7.737824 2.871014 4.834140 6.654083 26 C 4.033760 4.385129 4.429253 11.351385 4.667874 27 C 4.410499 4.499249 5.185513 11.517948 4.796490 28 C 5.498620 5.081120 6.535057 12.831770 5.648375 29 C 6.191078 5.538900 7.210539 13.923298 6.322355 30 C 5.929513 5.442144 6.691983 13.795936 6.224788 31 C 4.919703 4.885083 5.366958 12.576426 5.447211 32 H 2.100819 2.150900 6.355509 9.658658 1.081856 33 H 3.232641 2.148794 6.166629 12.291530 3.146614 34 H 3.247197 5.033967 1.916718 8.167364 4.388974 35 H 5.086244 6.135696 3.322264 10.948820 6.145619 36 H 6.893209 8.925600 3.350540 7.716919 8.192981 37 H 6.903089 9.111481 4.073285 5.635858 8.104746 38 H 8.093180 10.325036 5.836140 3.492078 9.130530 39 H 6.636662 8.693801 4.891987 3.494869 7.497372 40 H 5.132475 7.224736 2.524708 5.648324 6.224342 41 H 4.199321 4.564550 4.928017 10.709427 4.598693 42 H 7.139656 6.266660 8.283675 14.924774 7.149324 43 H 6.725915 6.112020 7.453353 14.709296 6.993322 44 H 3.260678 3.958120 4.089054 10.982965 4.117751 45 H 2.519285 4.186327 2.765973 9.227456 3.748315 46 H 5.644309 6.975026 2.990953 9.638836 6.676211 47 H 6.640194 7.930152 3.470089 10.544169 7.749319 48 H 6.089318 6.953958 4.179880 11.327724 6.994902 11 12 13 14 15 11 C 0.000000 12 C 2.524565 0.000000 13 C 3.388763 1.554224 0.000000 14 C 4.798775 2.544560 1.566221 0.000000 15 C 5.898191 3.919107 2.563772 1.534438 0.000000 16 C 5.452666 2.969489 2.522874 1.504267 2.481318 17 C 7.212938 4.789301 4.818571 3.915603 4.673141 18 C 6.675768 4.387633 4.271682 3.671104 4.347228 19 C 10.383871 8.973924 8.931723 8.921168 9.263584 20 C 7.392170 5.369034 5.284859 4.934025 5.478673 21 C 8.379505 6.411744 6.530166 6.146771 6.769549 22 C 9.260313 7.492315 7.597164 7.345127 7.885389 23 C 9.265064 7.684519 7.632053 7.544231 7.934377 24 C 8.381294 6.840534 6.600794 6.599560 6.872626 25 C 7.403706 5.641581 5.345197 5.237461 5.562324 26 C 3.317129 2.518118 1.524994 2.537912 2.998430 27 C 3.741877 3.586785 2.534301 3.622929 3.665010 28 C 4.408537 4.728596 3.809564 4.770508 4.656855 29 C 4.714795 5.088784 4.354173 5.125965 5.095359 30 C 4.378859 4.399515 3.851639 4.424462 4.636265 31 C 3.683395 3.113876 2.564739 3.127737 3.616363 32 H 3.131471 4.458967 5.220925 6.634595 7.640521 33 H 1.081069 2.860235 3.594271 4.874961 5.921369 34 H 4.394279 2.661276 1.923745 2.476277 3.072548 35 H 4.912051 2.737923 2.169051 1.093480 2.154571 36 H 8.130971 5.747370 5.877872 4.951785 5.672249 37 H 8.619797 6.563971 6.821773 6.313126 7.047507 38 H 10.096185 8.353187 8.558803 8.276122 8.864130 39 H 8.632729 7.298011 6.942257 7.075432 7.214475 40 H 6.856716 5.154888 4.629057 4.613514 4.790574 41 H 4.029722 3.826515 2.725394 3.862851 3.818091 42 H 5.547657 6.136989 5.438046 6.176699 6.059000 43 H 5.024641 5.080455 4.701004 5.099556 5.348804 44 H 2.722205 1.091211 2.189402 2.814671 4.226144 45 H 3.300998 1.091336 2.177555 2.731171 4.177299 46 H 6.082132 4.225620 2.786888 2.169895 1.092406 47 H 6.849155 4.711693 3.515118 2.171810 1.093040 48 H 5.881388 4.241644 2.830941 2.174930 1.092708 16 17 18 19 20 16 C 0.000000 17 C 2.433321 0.000000 18 C 2.229695 1.371871 0.000000 19 C 7.740755 6.611450 5.699879 0.000000 20 C 3.597256 2.535839 1.469537 4.230437 0.000000 21 C 4.722832 3.029003 2.502969 3.717952 1.403073 22 C 5.979349 4.406670 3.774514 2.452439 2.424829 23 C 6.327856 5.207201 4.270654 1.429236 2.801202 24 C 5.545033 4.944349 3.764555 2.452855 2.425106 25 C 4.161399 3.763888 2.486768 3.718974 1.402459 26 C 3.865337 6.248180 5.757878 10.295885 6.765828 27 C 4.872881 7.237980 6.553766 10.527721 7.370425 28 C 6.127709 8.531068 7.906742 11.862528 8.750318 29 C 6.579261 8.992340 8.555218 12.914391 9.549920 30 C 5.874879 8.222856 7.968385 12.735881 9.099138 31 C 4.533498 6.861070 6.616160 11.495569 7.771083 32 H 6.766654 7.938117 7.054425 8.902597 7.150105 33 H 5.732907 7.627685 7.224646 11.299223 8.088715 34 H 2.431061 4.181524 3.166408 7.104312 3.778835 35 H 2.119283 4.263773 4.332874 9.803784 5.702935 36 H 3.492116 1.080562 2.215685 6.607516 2.940389 37 H 4.829220 2.742005 2.729825 4.583341 2.163138 38 H 6.866914 5.070018 4.648529 2.674751 3.408171 39 H 6.187048 5.883377 4.634019 2.675892 3.408471 40 H 3.783200 4.034597 2.687246 4.593216 2.152228 41 H 4.889327 7.133891 6.273795 9.762181 6.903704 42 H 7.643480 10.059037 9.631592 13.931787 10.620128 43 H 6.520708 8.784629 8.671308 13.631086 9.876852 44 H 3.383724 5.143326 5.012081 9.889184 6.133637 45 H 2.554147 3.924894 3.538967 8.136065 4.485791 46 H 2.767144 4.797977 4.189083 8.574515 5.085192 47 H 2.690779 4.482562 4.395141 9.433942 5.581216 48 H 3.436310 5.707171 5.403770 10.242326 6.526814 21 22 23 24 25 21 C 0.000000 22 C 1.385203 0.000000 23 C 2.411816 1.402741 0.000000 24 C 2.790073 2.427806 1.401745 0.000000 25 C 2.415414 2.790016 2.411793 1.386223 0.000000 26 C 8.038715 9.080454 9.035662 7.927223 6.716367 27 C 8.702542 9.610729 9.366148 8.144269 7.059314 28 C 10.085838 10.994173 10.725081 9.481173 8.420625 29 C 10.849309 11.857322 11.714445 10.524965 9.383025 30 C 10.333163 11.441171 11.461185 10.366238 9.135293 31 C 8.979333 10.111183 10.192693 9.150217 7.887609 32 H 7.922823 8.373482 8.107635 7.346566 6.837454 33 H 9.103562 10.068846 10.130470 9.229318 8.171948 34 H 5.108970 6.003741 5.850933 4.734176 3.541317 35 H 6.804337 8.074434 8.403727 7.546529 6.171363 36 H 2.932345 4.252800 5.275535 5.288167 4.291232 37 H 1.085076 2.133078 3.389864 3.874911 3.403885 38 H 2.147335 1.084662 2.159171 3.410175 3.874649 39 H 3.874843 3.410468 2.158384 1.084778 2.148391 40 H 3.397309 3.874184 3.395171 2.143039 1.084191 41 H 8.253288 9.046858 8.671142 7.397518 6.413862 42 H 11.926513 12.923487 12.751656 11.541532 10.421493 43 H 11.064680 12.224888 12.327786 11.278518 10.014883 44 H 7.098104 8.256957 8.570620 7.793869 6.557328 45 H 5.426003 6.527679 6.827924 6.109297 4.918563 46 H 6.442097 7.429286 7.308234 6.150784 4.920435 47 H 6.779019 7.935143 8.090050 7.124714 5.812744 48 H 7.832578 8.935469 8.935621 7.822567 6.540387 26 27 28 29 30 26 C 0.000000 27 C 1.395911 0.000000 28 C 2.410305 1.386701 0.000000 29 C 2.829280 2.430473 1.386428 0.000000 30 C 2.445868 2.787276 2.383030 1.391386 0.000000 31 C 1.396728 2.380961 2.724299 2.396730 1.385629 32 H 5.638284 5.629420 6.454807 7.218821 7.226490 33 H 3.163240 3.683947 4.097669 4.094857 3.621591 34 H 3.196218 3.611383 4.996520 5.879397 5.636228 35 H 2.765113 4.043006 5.001113 5.058359 4.105299 36 H 7.302316 8.314190 9.602142 10.032831 9.218692 37 H 8.341804 9.146915 10.517384 11.167282 10.526685 38 H 10.058673 10.634541 12.020282 12.854098 12.391845 39 H 8.150254 8.182483 9.464982 10.601094 10.584242 40 H 5.897468 6.123894 7.462348 8.473567 8.317775 41 H 2.147496 1.082750 2.148322 3.405875 3.869937 42 H 3.913246 3.406977 2.148860 1.084163 2.164793 43 H 3.413056 3.871190 3.380956 2.164689 1.084449 44 H 2.742015 3.991976 4.931937 4.989360 4.054723 45 H 3.462761 4.491334 5.717432 6.141308 5.436166 46 H 3.324126 3.653949 4.733632 5.438516 5.221745 47 H 4.007964 4.727079 5.638554 5.959001 5.404781 48 H 2.666615 3.192122 3.927457 4.234303 3.845798 31 32 33 34 35 31 C 0.000000 32 H 6.485877 0.000000 33 H 3.118423 4.162490 0.000000 34 H 4.435592 5.020110 4.971538 0.000000 35 H 2.833864 7.123858 4.783823 3.479599 0.000000 36 H 7.858932 8.741187 8.550640 5.223977 5.207010 37 H 9.149361 8.377515 9.278935 5.637159 6.817710 38 H 11.045740 9.127335 10.908429 7.027141 8.943017 39 H 9.445601 7.402190 9.505411 5.022513 8.084622 40 H 7.129639 6.475872 7.585958 2.757324 5.630155 41 H 3.369531 5.288570 4.240781 3.171404 4.523045 42 H 3.390734 8.002087 4.862020 6.933425 6.065336 43 H 2.136356 8.015601 4.126202 6.557514 4.577490 44 H 2.809100 5.155181 2.682101 3.643058 2.561364 45 H 4.107631 4.597734 3.789301 2.556657 3.021121 46 H 4.247832 7.419807 6.259208 2.651603 3.062893 47 H 4.427762 8.597276 6.840039 3.881777 2.513499 48 H 3.064319 7.889435 5.745004 3.746691 2.475770 36 37 38 39 40 36 H 0.000000 37 H 2.312868 0.000000 38 H 4.712844 2.457188 0.000000 39 H 6.302138 4.959648 4.305822 0.000000 40 H 4.763129 4.300683 4.958828 2.472909 0.000000 41 H 8.210927 8.808435 10.092381 7.334075 5.433698 42 H 11.095616 12.250391 13.925607 11.576173 9.491742 43 H 9.731317 11.175113 13.144399 11.548654 9.238901 44 H 6.034500 7.109538 9.064471 8.308924 6.115128 45 H 4.830495 5.527222 7.346030 6.681091 4.607103 46 H 5.808966 6.878076 8.454569 6.377225 4.041244 47 H 5.372688 6.965347 8.864409 7.543117 5.155851 48 H 6.703280 8.112590 9.924791 8.087699 5.702730 41 42 43 44 45 41 H 0.000000 42 H 4.291290 0.000000 43 H 4.953930 2.522942 0.000000 44 H 4.477062 5.989586 4.533651 0.000000 45 H 4.567108 7.200579 6.087151 1.772235 0.000000 46 H 3.494829 6.393028 6.056471 4.767275 4.408127 47 H 4.896582 6.872473 5.984040 4.909722 4.823198 48 H 3.556777 5.130749 4.542092 4.415797 4.737552 46 47 48 46 H 0.000000 47 H 1.775401 0.000000 48 H 1.774650 1.771091 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2295882 0.0722157 0.0655256 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2351760044 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-53453.chk" B after Tr= -0.000016 -0.000008 0.000012 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40649283. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 3296. Iteration 1 A*A^-1 deviation from orthogonality is 3.11D-15 for 2273 260. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 3296. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 1100 308. Error on total polarization charges = 0.00935 SCF Done: E(RAPF) = -1794.20712089 A.U. after 3 cycles NFock= 3 Conv=0.85D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000017 0.000000265 -0.000000087 2 9 0.000000393 0.000000735 0.000000505 3 9 0.000000057 0.000000685 0.000000013 4 8 -0.000000007 -0.000000034 0.000000052 5 7 0.000000156 0.000000107 0.000000349 6 7 0.000000533 -0.000000410 0.000000363 7 7 0.000000526 -0.000000231 0.000000767 8 7 -0.000000267 0.000000067 -0.000000347 9 7 -0.000000535 -0.000001609 -0.000000944 10 6 0.000000521 -0.000000289 0.000000516 11 6 0.000000653 0.000000003 0.000000649 12 6 0.000000115 -0.000000070 0.000000359 13 6 0.000000011 0.000000437 -0.000000075 14 6 -0.000000040 0.000000539 0.000000057 15 6 -0.000000186 0.000000582 -0.000000223 16 6 0.000000041 0.000000150 -0.000000164 17 6 -0.000000218 -0.000000098 -0.000000101 18 6 -0.000000190 -0.000000311 -0.000000138 19 6 -0.000000191 -0.000001524 -0.000000575 20 6 -0.000000186 -0.000000575 -0.000000262 21 6 -0.000000176 -0.000000746 -0.000000340 22 6 -0.000000184 -0.000001059 -0.000000522 23 6 -0.000000502 -0.000001035 -0.000000715 24 6 -0.000000362 -0.000000925 -0.000000627 25 6 -0.000000224 -0.000000688 -0.000000487 26 6 0.000000043 0.000000561 0.000000096 27 6 -0.000000125 0.000000581 0.000000195 28 6 0.000000069 0.000000610 0.000000433 29 6 0.000000155 0.000001013 0.000000195 30 6 0.000000139 0.000001027 0.000000458 31 6 0.000000244 0.000000634 0.000000710 32 1 0.000000457 -0.000000619 0.000000501 33 1 0.000000515 0.000000268 0.000000714 34 1 -0.000000058 -0.000000050 -0.000000090 35 1 0.000000019 0.000000587 0.000000118 36 1 -0.000000073 -0.000000205 -0.000000137 37 1 -0.000000123 -0.000000666 -0.000000282 38 1 -0.000000199 -0.000001200 -0.000000501 39 1 -0.000000433 -0.000000996 -0.000000703 40 1 -0.000000348 -0.000000464 -0.000000528 41 1 -0.000000076 0.000000359 -0.000000089 42 1 0.000000157 0.000001153 0.000000353 43 1 0.000000251 0.000001206 0.000000560 44 1 0.000000352 0.000000340 0.000000413 45 1 0.000000241 -0.000000051 0.000000319 46 1 -0.000000381 0.000000450 -0.000000359 47 1 -0.000000350 0.000000698 -0.000000282 48 1 -0.000000233 0.000000791 -0.000000116 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001609 RMS 0.000000502 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000427 RMS 0.000000072 Search for a local minimum. Step number 254 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 254 DE= 1.36D-11 DEPred=-1.41D-11 R=-9.67D-01 Trust test=-9.67D-01 RLast= 7.60D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 ITU= 0 0 -1 0 -1 0 0 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 ITU= -1 0 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 ITU= 0 -1 0 -1 -1 0 0 -1 -1 -1 0 0 -1 0 -1 -1 -1 0 -1 0 ITU= 0 0 -1 -1 0 -1 -1 0 0 -1 0 0 -1 -1 -1 -1 0 0 -1 0 Eigenvalues --- 0.00222 0.00286 0.00302 0.00402 0.00504 Eigenvalues --- 0.00813 0.00948 0.01268 0.01473 0.01637 Eigenvalues --- 0.01795 0.01929 0.02049 0.02068 0.02079 Eigenvalues --- 0.02129 0.02143 0.02154 0.02175 0.02186 Eigenvalues --- 0.02195 0.02202 0.02213 0.02229 0.02234 Eigenvalues --- 0.02255 0.02268 0.02290 0.02305 0.02413 Eigenvalues --- 0.02476 0.02502 0.03123 0.04586 0.04694 Eigenvalues --- 0.04884 0.05088 0.05497 0.05563 0.05582 Eigenvalues --- 0.05801 0.06104 0.06284 0.06627 0.07318 Eigenvalues --- 0.07400 0.08459 0.08638 0.09900 0.12600 Eigenvalues --- 0.15078 0.15507 0.15784 0.15944 0.15959 Eigenvalues --- 0.15994 0.16001 0.16002 0.16011 0.16021 Eigenvalues --- 0.16026 0.16121 0.16191 0.16967 0.18637 Eigenvalues --- 0.19119 0.19349 0.20690 0.21998 0.22062 Eigenvalues --- 0.22355 0.22818 0.23015 0.23409 0.23760 Eigenvalues --- 0.23982 0.24477 0.24678 0.24852 0.24981 Eigenvalues --- 0.25087 0.25173 0.25808 0.26404 0.26583 Eigenvalues --- 0.27226 0.28521 0.29405 0.30088 0.31096 Eigenvalues --- 0.32188 0.33623 0.34445 0.34502 0.34532 Eigenvalues --- 0.34671 0.34741 0.34816 0.34997 0.35354 Eigenvalues --- 0.35415 0.35439 0.35466 0.35496 0.35577 Eigenvalues --- 0.35686 0.35982 0.36126 0.36543 0.37110 Eigenvalues --- 0.39627 0.40892 0.41299 0.42137 0.42340 Eigenvalues --- 0.42872 0.44216 0.45320 0.45568 0.46570 Eigenvalues --- 0.46785 0.46879 0.47225 0.47366 0.47549 Eigenvalues --- 0.47935 0.48504 0.49181 0.51298 0.51475 Eigenvalues --- 0.52637 0.53756 0.54057 0.56218 0.59269 Eigenvalues --- 0.65091 0.67583 1.26679 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 254 253 252 251 250 249 248 247 246 245 RFO step: Lambda=-6.66066427D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.21648123D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002738 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28399 -0.00000 0.00000 0.00000 0.00000 3.28399 R2 3.24078 0.00000 0.00000 0.00000 0.00000 3.24078 R3 2.56040 -0.00000 0.00000 -0.00000 -0.00000 2.56039 R4 2.54003 0.00000 0.00000 0.00000 0.00000 2.54003 R5 2.65202 0.00000 0.00000 0.00000 0.00000 2.65202 R6 1.84701 0.00000 0.00000 0.00000 0.00000 1.84701 R7 2.55187 0.00000 0.00000 0.00000 0.00000 2.55187 R8 2.54375 -0.00000 0.00000 -0.00000 -0.00000 2.54375 R9 2.73198 0.00000 0.00000 0.00000 0.00000 2.73198 R10 2.49770 0.00000 0.00000 -0.00000 -0.00000 2.49770 R11 2.56659 -0.00000 0.00000 -0.00000 -0.00000 2.56659 R12 2.49785 -0.00000 0.00000 0.00000 0.00000 2.49785 R13 2.46561 -0.00000 0.00000 -0.00000 -0.00000 2.46561 R14 2.60519 0.00000 0.00000 0.00000 0.00000 2.60519 R15 2.19787 -0.00000 0.00000 -0.00000 -0.00000 2.19787 R16 2.04441 -0.00000 0.00000 -0.00000 -0.00000 2.04441 R17 2.04293 0.00000 0.00000 0.00000 0.00000 2.04293 R18 2.93706 -0.00000 0.00000 -0.00000 -0.00000 2.93706 R19 2.06209 0.00000 0.00000 0.00000 0.00000 2.06209 R20 2.06233 0.00000 0.00000 0.00000 0.00000 2.06233 R21 2.95973 -0.00000 0.00000 0.00000 0.00000 2.95973 R22 2.88182 -0.00000 0.00000 -0.00000 -0.00000 2.88182 R23 2.89967 -0.00000 0.00000 -0.00000 -0.00000 2.89967 R24 2.84265 -0.00000 0.00000 -0.00000 -0.00000 2.84265 R25 2.06638 0.00000 0.00000 0.00000 0.00000 2.06638 R26 2.06435 -0.00000 0.00000 -0.00000 -0.00000 2.06435 R27 2.06555 0.00000 0.00000 0.00000 0.00000 2.06555 R28 2.06492 -0.00000 0.00000 -0.00000 -0.00000 2.06492 R29 2.59246 0.00000 0.00000 -0.00000 -0.00000 2.59246 R30 2.04197 0.00000 0.00000 0.00000 0.00000 2.04197 R31 2.77702 0.00000 0.00000 0.00000 0.00000 2.77702 R32 2.70086 0.00000 0.00000 0.00000 0.00000 2.70086 R33 2.65142 0.00000 0.00000 -0.00000 -0.00000 2.65142 R34 2.65026 0.00000 0.00000 0.00000 0.00000 2.65026 R35 2.61765 0.00000 0.00000 0.00000 0.00000 2.61766 R36 2.05050 0.00000 0.00000 0.00000 0.00000 2.05050 R37 2.65080 -0.00000 0.00000 -0.00000 -0.00000 2.65080 R38 2.04971 -0.00000 0.00000 0.00000 0.00000 2.04971 R39 2.64891 -0.00000 0.00000 0.00000 0.00000 2.64891 R40 2.61958 -0.00000 0.00000 -0.00000 -0.00000 2.61958 R41 2.04993 -0.00000 0.00000 -0.00000 -0.00000 2.04993 R42 2.04882 0.00000 0.00000 0.00000 0.00000 2.04882 R43 2.63789 -0.00000 0.00000 -0.00000 -0.00000 2.63789 R44 2.63943 -0.00000 0.00000 -0.00000 -0.00000 2.63943 R45 2.62049 -0.00000 0.00000 -0.00000 -0.00000 2.62049 R46 2.04610 -0.00000 0.00000 -0.00000 -0.00000 2.04610 R47 2.61997 0.00000 0.00000 0.00000 0.00000 2.61997 R48 2.62934 0.00000 0.00000 0.00000 0.00000 2.62934 R49 2.04877 0.00000 0.00000 0.00000 0.00000 2.04877 R50 2.61846 0.00000 0.00000 0.00000 0.00000 2.61846 R51 2.04931 0.00000 0.00000 0.00000 0.00000 2.04931 A1 1.56409 0.00000 0.00000 0.00000 0.00000 1.56409 A2 1.85758 0.00000 0.00000 0.00000 0.00000 1.85758 A3 1.91338 -0.00000 0.00000 -0.00000 -0.00000 1.91338 A4 2.11061 0.00000 0.00000 0.00000 0.00000 2.11061 A5 2.25878 0.00000 0.00000 0.00000 0.00000 2.25878 A6 1.78733 0.00000 0.00000 0.00000 0.00000 1.78734 A7 1.78476 0.00000 0.00000 -0.00000 -0.00000 1.78476 A8 1.96107 0.00000 0.00000 0.00000 0.00000 1.96107 A9 2.01072 -0.00000 0.00000 -0.00000 -0.00000 2.01072 A10 2.12132 0.00000 0.00000 0.00000 0.00000 2.12132 A11 2.15113 0.00000 0.00000 -0.00000 -0.00000 2.15113 A12 1.92858 0.00000 0.00000 0.00000 0.00000 1.92858 A13 2.14607 -0.00000 0.00000 -0.00000 -0.00000 2.14607 A14 2.20848 -0.00000 0.00000 -0.00000 -0.00000 2.20848 A15 1.96939 0.00000 0.00000 0.00000 0.00000 1.96939 A16 1.89858 -0.00000 0.00000 -0.00000 -0.00000 1.89858 A17 1.85784 -0.00000 0.00000 0.00000 0.00000 1.85784 A18 1.92835 -0.00000 0.00000 -0.00000 -0.00000 1.92835 A19 1.91199 -0.00000 0.00000 0.00000 0.00000 1.91199 A20 1.89515 0.00000 0.00000 0.00000 0.00000 1.89515 A21 1.91794 0.00000 0.00000 0.00000 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2.09597 A59 2.09304 0.00000 0.00000 0.00000 0.00000 2.09304 A60 2.09057 -0.00000 0.00000 -0.00000 -0.00000 2.09057 A61 2.09303 -0.00000 0.00000 -0.00000 -0.00000 2.09303 A62 2.09958 0.00000 0.00000 0.00000 0.00000 2.09958 A63 2.10886 -0.00000 0.00000 -0.00000 -0.00000 2.10886 A64 2.08274 -0.00000 0.00000 -0.00000 -0.00000 2.08274 A65 2.09156 0.00000 0.00000 0.00000 0.00000 2.09156 A66 2.09976 0.00000 0.00000 0.00000 0.00000 2.09976 A67 2.14152 -0.00000 0.00000 -0.00000 -0.00000 2.14152 A68 2.04182 0.00000 0.00000 0.00000 0.00000 2.04182 A69 2.09510 -0.00000 0.00000 -0.00000 -0.00000 2.09510 A70 2.08655 0.00000 0.00000 0.00000 0.00000 2.08655 A71 2.10154 -0.00000 0.00000 -0.00000 -0.00000 2.10154 A72 2.07013 0.00000 0.00000 0.00000 0.00000 2.07013 A73 2.07623 -0.00000 0.00000 -0.00000 -0.00000 2.07623 A74 2.13682 -0.00000 0.00000 0.00000 0.00000 2.13682 A75 2.06226 -0.00000 0.00000 -0.00000 -0.00000 2.06226 A76 2.10090 0.00000 0.00000 0.00000 0.00000 2.10090 A77 2.12003 0.00000 0.00000 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0.00000 0.00000 3.14057 D85 0.00632 -0.00000 0.00000 0.00000 0.00000 0.00632 D86 3.13841 -0.00000 0.00000 -0.00000 -0.00000 3.13841 D87 -3.11651 0.00000 0.00000 0.00000 0.00000 -3.11651 D88 0.01558 0.00000 0.00000 0.00000 0.00000 0.01558 D89 3.13927 0.00000 0.00000 0.00000 0.00000 3.13927 D90 0.00104 0.00000 0.00000 0.00000 0.00000 0.00104 D91 0.00714 0.00000 0.00000 0.00000 0.00000 0.00714 D92 -3.13109 0.00000 0.00000 0.00000 0.00000 -3.13108 D93 3.14085 0.00000 0.00000 -0.00000 -0.00000 3.14085 D94 0.00279 0.00000 0.00000 0.00000 0.00000 0.00279 D95 -0.00411 0.00000 0.00000 -0.00000 -0.00000 -0.00411 D96 3.14101 0.00000 0.00000 -0.00000 -0.00000 3.14101 D97 -0.00013 -0.00000 0.00000 -0.00000 -0.00000 -0.00013 D98 -3.13335 0.00000 0.00000 -0.00000 -0.00000 -3.13335 D99 3.13792 -0.00000 0.00000 -0.00000 -0.00000 3.13792 D100 0.00470 0.00000 0.00000 -0.00000 -0.00000 0.00470 D101 -3.12829 0.00000 0.00000 -0.00000 -0.00000 -3.12829 D102 0.01275 0.00000 0.00000 -0.00000 -0.00000 0.01275 D103 0.00008 -0.00000 0.00000 -0.00000 -0.00000 0.00008 D104 3.14111 -0.00000 0.00000 -0.00000 -0.00000 3.14111 D105 -0.01083 0.00000 0.00000 0.00000 0.00000 -0.01083 D106 3.12856 0.00000 0.00000 0.00000 0.00000 3.12856 D107 -3.13886 0.00000 0.00000 0.00000 0.00000 -3.13885 D108 0.00054 0.00000 0.00000 0.00000 0.00000 0.00054 D109 3.14109 -0.00000 0.00000 0.00000 0.00000 3.14109 D110 -0.00063 -0.00000 0.00000 0.00000 0.00000 -0.00063 D111 0.00006 -0.00000 0.00000 -0.00000 -0.00000 0.00006 D112 3.14153 0.00000 0.00000 -0.00000 -0.00000 3.14153 D113 -3.14116 0.00000 0.00000 0.00000 0.00000 -3.14116 D114 0.00016 0.00000 0.00000 0.00000 0.00000 0.00016 D115 0.00055 0.00000 0.00000 0.00000 0.00000 0.00055 D116 -3.14131 0.00000 0.00000 0.00000 0.00000 -3.14131 D117 0.00006 -0.00000 0.00000 -0.00000 -0.00000 0.00006 D118 -3.14080 -0.00000 0.00000 -0.00000 -0.00000 -3.14080 D119 -3.14126 0.00000 0.00000 -0.00000 -0.00000 -3.14126 D120 0.00106 0.00000 0.00000 -0.00000 -0.00000 0.00106 D121 3.13882 -0.00000 0.00000 -0.00000 -0.00000 3.13881 D122 -0.00061 -0.00000 0.00000 -0.00000 -0.00000 -0.00061 D123 -0.00349 -0.00000 0.00000 -0.00000 -0.00000 -0.00349 D124 3.14026 -0.00000 0.00000 -0.00000 -0.00000 3.14026 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000177 0.000006 NO RMS Displacement 0.000027 0.000004 NO Predicted change in Energy=-1.613681D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964998 7.977814 6.696179 2 9 0 -2.000558 10.814024 2.790444 3 9 0 2.384599 9.355888 -0.047430 4 8 0 1.084291 8.430113 4.473326 5 7 0 1.112224 11.209737 5.093617 6 7 0 2.117099 10.937287 5.953593 7 7 0 2.694583 12.634688 4.573033 8 7 0 -0.488041 7.380424 6.491696 9 7 0 3.764716 4.202446 11.976108 10 6 0 3.038839 11.816516 5.601012 11 6 0 1.474406 12.219256 4.280183 12 6 0 -0.110575 10.438700 5.111381 13 6 0 -0.053996 9.196426 4.179092 14 6 0 -1.351647 8.342111 4.377328 15 6 0 -1.365893 7.116371 3.454367 16 6 0 -1.473547 7.894168 5.808168 17 6 0 -2.183204 7.277930 8.052649 18 6 0 -0.863211 7.031638 7.771602 19 6 0 2.980862 4.684888 11.265094 20 6 0 0.124513 6.436283 8.682368 21 6 0 -0.109820 6.366603 10.063978 22 6 0 0.820480 5.791138 10.913783 23 6 0 2.016709 5.277010 10.391873 24 6 0 2.266406 5.348539 9.014402 25 6 0 1.326426 5.923391 8.173214 26 6 0 0.067776 9.647530 2.727444 27 6 0 1.184462 9.289989 1.969985 28 6 0 1.297017 9.716455 0.655300 29 6 0 0.330567 10.498860 0.042113 30 6 0 -0.788112 10.862850 0.785095 31 6 0 -0.898400 10.436314 2.098820 32 1 0 3.991797 11.872412 6.110088 33 1 0 0.826368 12.616680 3.511541 34 1 0 0.907650 7.989449 5.327674 35 1 0 -2.211409 8.975219 4.141360 36 1 0 -2.733396 7.070037 8.959116 37 1 0 -1.019794 6.781033 10.485385 38 1 0 0.631603 5.744583 11.980859 39 1 0 3.191726 4.951437 8.610874 40 1 0 1.515227 5.972282 7.106709 41 1 0 1.959315 8.679511 2.416378 42 1 0 0.452554 10.813421 -0.988217 43 1 0 -1.576573 11.472902 0.358250 44 1 0 -0.940318 11.089421 4.830613 45 1 0 -0.256506 10.114576 6.143205 46 1 0 -0.483910 6.497372 3.634080 47 1 0 -2.259237 6.513432 3.636405 48 1 0 -1.368428 7.423860 2.405818 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.922296 0.000000 3 F 8.717427 5.423033 0.000000 4 O 4.641378 4.246341 4.794277 0.000000 5 N 5.444013 3.892377 5.611244 2.848131 0.000000 6 N 5.927700 5.193823 6.211655 3.089305 1.350393 7 N 7.630536 5.341983 5.674090 4.503491 2.192111 8 N 2.556170 5.270349 7.410444 2.765482 4.379396 9 N 9.349872 12.701487 13.154017 9.019401 10.173816 10 C 7.209791 5.856603 6.195774 4.069356 2.082660 11 C 6.598119 4.033531 5.268355 3.814065 1.346097 12 C 4.088433 3.016563 5.831955 2.422652 1.445700 13 C 4.036666 2.886878 4.882178 1.403391 2.499969 14 C 2.848277 3.008262 5.879265 2.439416 3.847987 15 C 3.715988 3.810017 5.598590 2.961012 5.058048 16 C 1.737811 4.232016 7.163096 2.934549 4.264949 17 C 1.714949 6.342564 9.528589 4.981526 5.922400 18 C 2.543481 6.357038 8.779958 4.077636 5.341391 19 C 8.189726 11.584496 12.253448 7.984473 9.173473 20 C 3.983259 7.641682 9.478473 4.755267 6.053145 21 C 4.700012 8.732624 10.835060 6.077776 7.046547 22 C 6.074503 9.958728 11.631943 6.965147 7.957429 23 C 6.765346 10.226371 11.213904 6.770573 8.005427 24 C 6.297209 9.317519 9.909067 5.613810 7.145511 25 C 4.981828 7.997583 8.971107 4.475652 6.121704 26 C 5.266548 2.375433 3.626658 2.358709 3.021611 27 C 6.424697 3.624939 2.348326 2.648799 3.667114 28 C 7.594726 4.078909 1.344125 4.034508 4.686438 29 C 7.841748 3.617567 2.352329 4.948077 5.160816 30 C 6.928432 2.343892 3.609727 4.798661 4.721754 31 C 5.608098 1.354903 4.068389 3.687029 3.689119 32 H 7.994272 6.931705 6.843318 4.793954 3.124786 33 H 6.784943 3.429439 5.072191 4.303359 2.136391 34 H 4.107353 4.782618 5.739362 0.977393 3.235257 35 H 2.844259 2.291426 6.230101 3.356930 4.116600 36 H 2.449201 7.253069 10.608339 6.045399 6.846020 37 H 4.424273 8.742942 11.364857 6.579628 7.295895 38 H 6.771315 10.820870 12.680467 7.986241 8.805283 39 H 7.122519 9.757415 9.747660 5.801877 7.474072 40 H 4.925760 7.377896 7.961551 3.627857 5.625468 41 H 6.561855 4.514052 2.590116 2.249201 3.779844 42 H 8.875261 4.505112 2.596590 5.992303 6.130329 43 H 7.369715 2.555279 4.509679 5.768242 5.451842 44 H 4.154728 2.315650 6.152683 3.361341 2.072818 45 H 3.493918 3.843429 6.773109 2.724637 2.043144 46 H 4.209983 4.652465 5.472931 2.626609 5.185005 47 H 3.464784 4.390633 6.573843 3.943765 5.962004 48 H 4.611192 3.469976 4.882251 3.361988 5.264101 6 7 8 9 10 6 N 0.000000 7 N 2.262875 0.000000 8 N 4.441574 6.435655 0.000000 9 N 9.183867 11.271798 7.633103 0.000000 10 C 1.321727 1.358182 5.736820 9.957048 0.000000 11 C 2.203814 1.321808 5.670650 11.346454 2.086681 12 C 2.433195 3.602928 3.376508 10.051529 3.472307 13 C 3.300470 4.419448 2.972271 10.015780 4.295620 14 C 4.609961 5.902244 2.478146 10.052634 5.731078 15 C 5.742539 6.941952 3.172651 10.365046 6.789779 16 C 4.708976 6.432060 1.304747 8.894475 5.982420 17 C 6.024079 8.037126 2.306655 7.760792 7.340233 18 C 5.238463 7.367693 1.378609 6.862937 6.544655 19 C 8.249281 10.395430 6.487260 1.163064 9.107432 20 C 5.628112 7.868425 2.462858 5.393498 6.850909 21 C 6.538010 8.792272 3.732571 4.832375 7.715806 22 C 7.264128 9.515858 4.877798 3.510128 8.333777 23 C 7.193549 9.404990 5.090138 2.592300 8.170816 24 C 6.373770 8.543832 4.252009 3.511433 7.354088 25 C 5.539949 7.737873 2.871018 4.834140 6.654135 26 C 4.033761 4.385137 4.429254 11.351391 4.667880 27 C 4.410503 4.499259 5.185515 11.517955 4.796499 28 C 5.498625 5.081132 6.535058 12.831778 5.648386 29 C 6.191083 5.538913 7.210539 13.923306 6.322366 30 C 5.929516 5.442154 6.691982 13.795941 6.224796 31 C 4.919703 4.885090 5.366956 12.576430 5.447215 32 H 2.100819 2.150900 6.355511 9.658682 1.081856 33 H 3.232641 2.148794 6.166633 12.291547 3.146614 34 H 3.247197 5.033971 1.916719 8.167367 4.388977 35 H 5.086243 6.135699 3.322265 10.948822 6.145620 36 H 6.893191 8.925582 3.350541 7.716915 8.192961 37 H 6.903020 9.111410 4.073277 5.635859 8.104671 38 H 8.093133 10.324985 5.836137 3.492077 9.130476 39 H 6.636744 8.693886 4.891992 3.494868 7.497463 40 H 5.132563 7.224822 2.524716 5.648324 6.224435 41 H 4.199326 4.564560 4.928022 10.709436 4.598702 42 H 7.139662 6.266674 8.283675 14.924782 7.149336 43 H 6.725917 6.112030 7.453350 14.709301 6.993329 44 H 3.260679 3.958119 4.089060 10.982981 4.117751 45 H 2.519287 4.186327 2.765979 9.227474 3.748316 46 H 5.644310 6.975034 2.990947 9.638824 6.676217 47 H 6.640193 7.930156 3.470086 10.544160 7.749322 48 H 6.089316 6.953963 4.179876 11.327715 6.994904 11 12 13 14 15 11 C 0.000000 12 C 2.524565 0.000000 13 C 3.388766 1.554223 0.000000 14 C 4.798777 2.544559 1.566221 0.000000 15 C 5.898195 3.919106 2.563772 1.534438 0.000000 16 C 5.452664 2.969487 2.522873 1.504266 2.481318 17 C 7.212926 4.789292 4.818568 3.915603 4.673146 18 C 6.675764 4.387632 4.271681 3.671104 4.347227 19 C 10.383886 8.973936 8.931728 8.921168 9.263577 20 C 7.392172 5.369037 5.284860 4.934025 5.478670 21 C 8.379474 6.411723 6.530153 6.146767 6.769551 22 C 9.260290 7.492301 7.597155 7.345124 7.885389 23 C 9.265075 7.684529 7.632057 7.544231 7.934370 24 C 8.381338 6.840567 6.600812 6.599563 6.872613 25 C 7.403749 5.641615 5.345217 5.237465 5.562311 26 C 3.317134 2.518117 1.524993 2.537912 2.998431 27 C 3.741883 3.586785 2.534302 3.622929 3.665012 28 C 4.408544 4.728595 3.809564 4.770507 4.656855 29 C 4.714803 5.088782 4.354173 5.125963 5.095359 30 C 4.378866 4.399512 3.851637 4.424458 4.636264 31 C 3.683400 3.113872 2.564736 3.127734 3.616363 32 H 3.131471 4.458968 5.220928 6.634596 7.640524 33 H 1.081070 2.860235 3.594274 4.874964 5.921374 34 H 4.394282 2.661278 1.923746 2.476277 3.072546 35 H 4.912054 2.737923 2.169051 1.093480 2.154570 36 H 8.130957 5.747361 5.877869 4.951786 5.672255 37 H 8.619735 6.563927 6.821747 6.313118 7.047514 38 H 10.096143 8.353161 8.558787 8.276117 8.864133 39 H 8.632801 7.298062 6.942286 7.075438 7.214458 40 H 6.856792 5.154945 4.629094 4.613521 4.790552 41 H 4.029727 3.826517 2.725396 3.862853 3.818093 42 H 5.547666 6.136988 5.438046 6.176697 6.058999 43 H 5.024647 5.080450 4.701002 5.099552 5.348802 44 H 2.722203 1.091212 2.189401 2.814670 4.226144 45 H 3.300997 1.091336 2.177556 2.731169 4.177298 46 H 6.082138 4.225621 2.786890 2.169896 1.092406 47 H 6.849158 4.711692 3.515118 2.171809 1.093040 48 H 5.881392 4.241642 2.830940 2.174929 1.092708 16 17 18 19 20 16 C 0.000000 17 C 2.433321 0.000000 18 C 2.229695 1.371871 0.000000 19 C 7.740754 6.611449 5.699879 0.000000 20 C 3.597256 2.535838 1.469538 4.230436 0.000000 21 C 4.722829 3.029007 2.502969 3.717952 1.403073 22 C 5.979348 4.406672 3.774514 2.452439 2.424829 23 C 6.327855 5.207199 4.270653 1.429236 2.801201 24 C 5.545034 4.944345 3.764555 2.452855 2.425105 25 C 4.161401 3.763883 2.486768 3.718974 1.402459 26 C 3.865335 6.248177 5.757877 10.295890 6.765829 27 C 4.872882 7.237980 6.553767 10.527728 7.370428 28 C 6.127708 8.531067 7.906743 11.862535 8.750321 29 C 6.579259 8.992336 8.555217 12.914397 9.549921 30 C 5.874875 8.222850 7.968381 12.735885 9.099137 31 C 4.533494 6.861063 6.616156 11.495572 7.771082 32 H 6.766650 7.938100 7.054418 8.902616 7.150105 33 H 5.732907 7.627675 7.224644 11.299238 8.088718 34 H 2.431060 4.181522 3.166407 7.104315 3.778836 35 H 2.119283 4.263773 4.332874 9.803785 5.702936 36 H 3.492117 1.080562 2.215684 6.607512 2.940387 37 H 4.829215 2.742013 2.729825 4.583342 2.163138 38 H 6.866912 5.070023 4.648529 2.674750 3.408171 39 H 6.187051 5.883372 4.634018 2.675892 3.408471 40 H 3.783203 4.034590 2.687245 4.593217 2.152228 41 H 4.889330 7.133894 6.273800 9.762190 6.903710 42 H 7.643478 10.059034 9.631591 13.931794 10.620130 43 H 6.520703 8.784621 8.671303 13.631090 9.876850 44 H 3.383725 5.143321 5.012082 9.889199 6.133643 45 H 2.554143 3.924882 3.538965 8.136081 4.485796 46 H 2.767143 4.797981 4.189080 8.574504 5.085186 47 H 2.690780 4.482571 4.395143 9.433934 5.581215 48 H 3.436310 5.707175 5.403769 10.242318 6.526811 21 22 23 24 25 21 C 0.000000 22 C 1.385203 0.000000 23 C 2.411816 1.402741 0.000000 24 C 2.790074 2.427806 1.401745 0.000000 25 C 2.415415 2.790016 2.411793 1.386223 0.000000 26 C 8.038703 9.080444 9.035665 7.927240 6.716385 27 C 8.702532 9.610721 9.366153 8.144289 7.059334 28 C 10.085828 10.994166 10.725087 9.481192 8.420644 29 C 10.849298 11.857313 11.714449 10.524982 9.383042 30 C 10.333149 11.441160 11.461187 10.366253 9.135307 31 C 8.979318 10.111172 10.192694 9.150231 7.887623 32 H 7.922779 8.373448 8.107649 7.346626 6.837510 33 H 9.103534 10.068826 10.130480 9.229359 8.171988 34 H 5.108957 6.003731 5.850935 4.734193 3.541337 35 H 6.804333 8.074431 8.403728 7.546534 6.171368 36 H 2.932352 4.252804 5.275531 5.288159 4.291223 37 H 1.085076 2.133079 3.389865 3.874912 3.403885 38 H 2.147336 1.084662 2.159171 3.410175 3.874649 39 H 3.874844 3.410468 2.158384 1.084778 2.148391 40 H 3.397309 3.874184 3.395172 2.143040 1.084191 41 H 8.253281 9.046853 8.671149 7.397541 6.413885 42 H 11.926502 12.923479 12.751661 11.541550 10.421510 43 H 11.064665 12.224876 12.327787 11.278532 10.014896 44 H 7.098088 8.256947 8.570633 7.793901 6.557361 45 H 5.425981 6.527667 6.827937 6.109334 4.918602 46 H 6.442098 7.429285 7.308224 6.150766 4.920418 47 H 6.779030 7.935149 8.090043 7.124695 5.812725 48 H 7.832579 8.935467 8.935614 7.822555 6.540375 26 27 28 29 30 26 C 0.000000 27 C 1.395910 0.000000 28 C 2.410304 1.386701 0.000000 29 C 2.829280 2.430473 1.386428 0.000000 30 C 2.445868 2.787276 2.383030 1.391386 0.000000 31 C 1.396727 2.380960 2.724299 2.396730 1.385629 32 H 5.638290 5.629431 6.454820 7.218834 7.226499 33 H 3.163246 3.683952 4.097674 4.094864 3.621597 34 H 3.196219 3.611385 4.996523 5.879399 5.636228 35 H 2.765112 4.043005 5.001110 5.058354 4.105294 36 H 7.302313 8.314190 9.602142 10.032828 9.218686 37 H 8.341778 9.146893 10.517362 11.167258 10.526658 38 H 10.058657 10.634526 12.020267 12.854082 12.391827 39 H 8.150282 8.182515 9.465014 10.601123 10.584268 40 H 5.897501 6.123930 7.462381 8.473597 8.317802 41 H 2.147496 1.082750 2.148322 3.405875 3.869937 42 H 3.913246 3.406977 2.148860 1.084163 2.164794 43 H 3.413056 3.871190 3.380956 2.164690 1.084449 44 H 2.742011 3.991971 4.931931 4.989352 4.054714 45 H 3.462760 4.491335 5.717433 6.141307 5.436162 46 H 3.324130 3.653955 4.733638 5.438521 5.221749 47 H 4.007963 4.727080 5.638553 5.958998 5.404777 48 H 2.666614 3.192121 3.927455 4.234302 3.845798 31 32 33 34 35 31 C 0.000000 32 H 6.485882 0.000000 33 H 3.118429 4.162490 0.000000 34 H 4.435591 5.020113 4.971541 0.000000 35 H 2.833860 7.123859 4.783826 3.479599 0.000000 36 H 7.858925 8.741166 8.550628 5.223974 5.207011 37 H 9.149333 8.377434 9.278879 5.637136 6.817701 38 H 11.045721 9.127274 10.908391 7.027125 8.943012 39 H 9.445627 7.402292 9.505476 5.022541 8.084630 40 H 7.129666 6.475970 7.586026 2.757368 5.630163 41 H 3.369530 5.288581 4.240784 3.171409 4.523046 42 H 3.390734 8.002102 4.862026 6.933427 6.065331 43 H 2.136356 8.015609 4.126208 6.557514 4.577484 44 H 2.809092 5.155181 2.682098 3.643060 2.561365 45 H 4.107626 4.597734 3.789300 2.556661 3.021119 46 H 4.247834 7.419813 6.259215 2.651602 3.062893 47 H 4.427759 8.597278 6.840043 3.881777 2.513496 48 H 3.064319 7.889438 5.745009 3.746687 2.475770 36 37 38 39 40 36 H 0.000000 37 H 2.312888 0.000000 38 H 4.712852 2.457190 0.000000 39 H 6.302127 4.959649 4.305822 0.000000 40 H 4.763116 4.300682 4.958828 2.472911 0.000000 41 H 8.210930 8.808416 10.092369 7.334109 5.433738 42 H 11.095613 12.250368 13.925591 11.576203 9.491771 43 H 9.731308 11.175084 13.144380 11.548679 9.238926 44 H 6.034494 7.109499 9.064450 8.308972 6.115180 45 H 4.830482 5.527174 7.346004 6.681145 4.607166 46 H 5.808971 6.878082 8.454571 6.377201 4.041215 47 H 5.372699 6.965369 8.864423 7.543088 5.155815 48 H 6.703286 8.112594 9.924792 8.087683 5.702712 41 42 43 44 45 41 H 0.000000 42 H 4.291289 0.000000 43 H 4.953930 2.522943 0.000000 44 H 4.477060 5.989578 4.533641 0.000000 45 H 4.567112 7.200578 6.087144 1.772236 0.000000 46 H 3.494836 6.393033 6.056474 4.767275 4.408127 47 H 4.896585 6.872470 5.984035 4.909721 4.823195 48 H 3.556775 5.130747 4.542092 4.415795 4.737550 46 47 48 46 H 0.000000 47 H 1.775401 0.000000 48 H 1.774650 1.771091 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2295883 0.0722156 0.0655257 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2349317751 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-53453.chk" B after Tr= 0.000016 0.000009 -0.000013 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40649283. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1511. Iteration 1 A*A^-1 deviation from orthogonality is 2.52D-15 for 1650 1458. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 2207. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 3109 757. Error on total polarization charges = 0.00935 SCF Done: E(RAPF) = -1794.20712089 A.U. after 4 cycles NFock= 4 Conv=0.35D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000065 0.000000220 0.000000076 2 9 0.000000120 0.000000885 0.000000429 3 9 -0.000000113 0.000000704 0.000000181 4 8 -0.000000072 0.000000178 -0.000000123 5 7 0.000000557 -0.000000188 0.000000550 6 7 0.000000191 -0.000000292 0.000000455 7 7 0.000000573 -0.000000151 0.000000590 8 7 0.000000059 -0.000000220 -0.000000026 9 7 -0.000000372 -0.000001684 -0.000000803 10 6 0.000000425 -0.000000497 0.000000482 11 6 0.000000368 0.000000121 0.000000605 12 6 0.000000415 0.000000318 0.000000339 13 6 0.000000120 0.000000117 0.000000350 14 6 -0.000000063 0.000000313 -0.000000024 15 6 -0.000000327 0.000000628 -0.000000193 16 6 -0.000000298 0.000000265 0.000000031 17 6 0.000000006 -0.000000107 -0.000000239 18 6 -0.000000135 -0.000000188 -0.000000277 19 6 -0.000000474 -0.000001378 -0.000000830 20 6 -0.000000228 -0.000000515 -0.000000492 21 6 -0.000000193 -0.000000776 -0.000000444 22 6 -0.000000379 -0.000000997 -0.000000453 23 6 -0.000000217 -0.000001174 -0.000000591 24 6 -0.000000340 -0.000000893 -0.000000682 25 6 -0.000000410 -0.000000543 -0.000000488 26 6 0.000000140 0.000000491 0.000000313 27 6 0.000000160 0.000000425 0.000000034 28 6 0.000000012 0.000000847 -0.000000075 29 6 0.000000122 0.000000922 0.000000519 30 6 0.000000279 0.000000962 0.000000446 31 6 0.000000107 0.000000931 0.000000026 32 1 0.000000526 -0.000000661 0.000000512 33 1 0.000000542 0.000000289 0.000000732 34 1 -0.000000106 -0.000000059 -0.000000135 35 1 0.000000048 0.000000608 0.000000180 36 1 -0.000000159 -0.000000173 -0.000000232 37 1 -0.000000099 -0.000000755 -0.000000267 38 1 -0.000000236 -0.000001225 -0.000000493 39 1 -0.000000399 -0.000000952 -0.000000717 40 1 -0.000000283 -0.000000467 -0.000000441 41 1 -0.000000035 0.000000265 0.000000064 42 1 0.000000154 0.000001122 0.000000465 43 1 0.000000325 0.000001160 0.000000594 44 1 0.000000347 0.000000248 0.000000586 45 1 0.000000248 -0.000000027 0.000000282 46 1 -0.000000285 0.000000434 -0.000000322 47 1 -0.000000314 0.000000689 -0.000000304 48 1 -0.000000240 0.000000783 -0.000000191 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001684 RMS 0.000000502 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000445 RMS 0.000000075 Search for a local minimum. Step number 255 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 255 DE= 2.41D-11 DEPred=-1.61D-11 R=-1.49D+00 Trust test=-1.49D+00 RLast= 8.07D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 ITU= 0 0 0 -1 0 -1 0 0 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 -1 ITU= 0 -1 0 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 ITU= -1 0 -1 0 -1 -1 0 0 -1 -1 -1 0 0 -1 0 -1 -1 -1 0 -1 ITU= 0 0 0 -1 -1 0 -1 -1 0 0 -1 0 0 -1 -1 -1 -1 0 0 -1 Eigenvalues --- 0.00222 0.00286 0.00302 0.00402 0.00504 Eigenvalues --- 0.00813 0.00948 0.01268 0.01473 0.01637 Eigenvalues --- 0.01795 0.01929 0.02049 0.02068 0.02079 Eigenvalues --- 0.02129 0.02143 0.02154 0.02175 0.02186 Eigenvalues --- 0.02195 0.02202 0.02213 0.02229 0.02234 Eigenvalues --- 0.02255 0.02268 0.02290 0.02305 0.02413 Eigenvalues --- 0.02476 0.02502 0.03123 0.04586 0.04694 Eigenvalues --- 0.04884 0.05088 0.05497 0.05563 0.05582 Eigenvalues --- 0.05801 0.06104 0.06284 0.06627 0.07318 Eigenvalues --- 0.07400 0.08459 0.08638 0.09900 0.12600 Eigenvalues --- 0.15078 0.15507 0.15784 0.15944 0.15959 Eigenvalues --- 0.15994 0.16001 0.16002 0.16011 0.16021 Eigenvalues --- 0.16026 0.16121 0.16191 0.16967 0.18637 Eigenvalues --- 0.19119 0.19349 0.20690 0.21998 0.22062 Eigenvalues --- 0.22355 0.22818 0.23015 0.23409 0.23760 Eigenvalues --- 0.23982 0.24477 0.24678 0.24852 0.24981 Eigenvalues --- 0.25087 0.25173 0.25808 0.26404 0.26583 Eigenvalues --- 0.27226 0.28521 0.29405 0.30088 0.31096 Eigenvalues --- 0.32188 0.33623 0.34445 0.34502 0.34532 Eigenvalues --- 0.34671 0.34741 0.34816 0.34997 0.35354 Eigenvalues --- 0.35415 0.35439 0.35466 0.35496 0.35577 Eigenvalues --- 0.35686 0.35982 0.36126 0.36543 0.37110 Eigenvalues --- 0.39627 0.40892 0.41299 0.42137 0.42340 Eigenvalues --- 0.42872 0.44216 0.45320 0.45568 0.46570 Eigenvalues --- 0.46785 0.46879 0.47225 0.47366 0.47549 Eigenvalues --- 0.47935 0.48504 0.49181 0.51298 0.51475 Eigenvalues --- 0.52637 0.53756 0.54057 0.56218 0.59269 Eigenvalues --- 0.65091 0.67583 1.26679 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 255 254 253 252 251 250 249 248 247 246 RFO step: Lambda=-7.16277131D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.21648128D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002833 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28399 -0.00000 0.00000 -0.00000 -0.00000 3.28399 R2 3.24078 -0.00000 0.00000 -0.00000 -0.00000 3.24078 R3 2.56039 0.00000 0.00000 0.00000 0.00000 2.56040 R4 2.54003 -0.00000 0.00000 -0.00000 -0.00000 2.54003 R5 2.65202 -0.00000 0.00000 -0.00000 -0.00000 2.65202 R6 1.84701 -0.00000 0.00000 -0.00000 -0.00000 1.84701 R7 2.55187 -0.00000 0.00000 -0.00000 -0.00000 2.55187 R8 2.54375 0.00000 0.00000 0.00000 0.00000 2.54376 R9 2.73198 -0.00000 0.00000 -0.00000 -0.00000 2.73198 R10 2.49770 -0.00000 0.00000 0.00000 0.00000 2.49770 R11 2.56659 0.00000 0.00000 0.00000 0.00000 2.56659 R12 2.49785 -0.00000 0.00000 -0.00000 -0.00000 2.49785 R13 2.46561 0.00000 0.00000 0.00000 0.00000 2.46561 R14 2.60519 -0.00000 0.00000 -0.00000 -0.00000 2.60519 R15 2.19787 0.00000 0.00000 0.00000 0.00000 2.19787 R16 2.04441 0.00000 0.00000 0.00000 0.00000 2.04441 R17 2.04293 -0.00000 0.00000 -0.00000 -0.00000 2.04293 R18 2.93706 0.00000 0.00000 0.00000 0.00000 2.93706 R19 2.06209 -0.00000 0.00000 -0.00000 -0.00000 2.06209 R20 2.06233 -0.00000 0.00000 -0.00000 -0.00000 2.06233 R21 2.95973 0.00000 0.00000 -0.00000 -0.00000 2.95973 R22 2.88182 0.00000 0.00000 0.00000 0.00000 2.88182 R23 2.89967 0.00000 0.00000 0.00000 0.00000 2.89967 R24 2.84265 0.00000 0.00000 0.00000 0.00000 2.84265 R25 2.06638 -0.00000 0.00000 -0.00000 -0.00000 2.06638 R26 2.06435 0.00000 0.00000 0.00000 0.00000 2.06435 R27 2.06555 -0.00000 0.00000 -0.00000 -0.00000 2.06555 R28 2.06492 0.00000 0.00000 0.00000 0.00000 2.06492 R29 2.59246 -0.00000 0.00000 0.00000 0.00000 2.59246 R30 2.04197 -0.00000 0.00000 -0.00000 -0.00000 2.04197 R31 2.77702 -0.00000 0.00000 -0.00000 -0.00000 2.77702 R32 2.70086 -0.00000 0.00000 -0.00000 -0.00000 2.70086 R33 2.65142 -0.00000 0.00000 0.00000 0.00000 2.65142 R34 2.65026 -0.00000 0.00000 -0.00000 -0.00000 2.65026 R35 2.61766 -0.00000 0.00000 -0.00000 -0.00000 2.61765 R36 2.05050 -0.00000 0.00000 -0.00000 -0.00000 2.05050 R37 2.65080 0.00000 0.00000 0.00000 0.00000 2.65080 R38 2.04971 0.00000 0.00000 0.00000 0.00000 2.04971 R39 2.64891 0.00000 0.00000 -0.00000 -0.00000 2.64891 R40 2.61958 0.00000 0.00000 0.00000 0.00000 2.61958 R41 2.04993 0.00000 0.00000 0.00000 0.00000 2.04993 R42 2.04882 -0.00000 0.00000 -0.00000 -0.00000 2.04882 R43 2.63789 0.00000 0.00000 0.00000 0.00000 2.63789 R44 2.63943 0.00000 0.00000 0.00000 0.00000 2.63943 R45 2.62049 0.00000 0.00000 0.00000 0.00000 2.62049 R46 2.04610 0.00000 0.00000 0.00000 0.00000 2.04610 R47 2.61997 -0.00000 0.00000 -0.00000 -0.00000 2.61997 R48 2.62934 -0.00000 0.00000 -0.00000 -0.00000 2.62934 R49 2.04877 -0.00000 0.00000 -0.00000 -0.00000 2.04877 R50 2.61846 -0.00000 0.00000 -0.00000 -0.00000 2.61846 R51 2.04931 -0.00000 0.00000 -0.00000 -0.00000 2.04931 A1 1.56409 -0.00000 0.00000 -0.00000 -0.00000 1.56409 A2 1.85758 -0.00000 0.00000 -0.00000 -0.00000 1.85758 A3 1.91338 0.00000 0.00000 0.00000 0.00000 1.91338 A4 2.11061 -0.00000 0.00000 -0.00000 -0.00000 2.11061 A5 2.25878 -0.00000 0.00000 -0.00000 -0.00000 2.25878 A6 1.78734 -0.00000 0.00000 -0.00000 -0.00000 1.78733 A7 1.78476 -0.00000 0.00000 0.00000 0.00000 1.78476 A8 1.96107 -0.00000 0.00000 -0.00000 -0.00000 1.96107 A9 2.01072 0.00000 0.00000 0.00000 0.00000 2.01072 A10 2.12132 -0.00000 0.00000 -0.00000 -0.00000 2.12132 A11 2.15113 -0.00000 0.00000 0.00000 0.00000 2.15113 A12 1.92858 -0.00000 0.00000 -0.00000 -0.00000 1.92858 A13 2.14607 0.00000 0.00000 0.00000 0.00000 2.14607 A14 2.20848 0.00000 0.00000 0.00000 0.00000 2.20848 A15 1.96939 -0.00000 0.00000 -0.00000 -0.00000 1.96939 A16 1.89858 0.00000 0.00000 0.00000 0.00000 1.89858 A17 1.85784 0.00000 0.00000 -0.00000 -0.00000 1.85784 A18 1.92835 0.00000 0.00000 0.00000 0.00000 1.92835 A19 1.91199 0.00000 0.00000 -0.00000 -0.00000 1.91199 A20 1.89515 -0.00000 0.00000 -0.00000 -0.00000 1.89515 A21 1.91794 -0.00000 0.00000 -0.00000 -0.00000 1.91794 A22 1.92584 -0.00000 0.00000 0.00000 0.00000 1.92584 A23 1.87165 -0.00000 0.00000 -0.00000 -0.00000 1.87164 A24 1.90699 0.00000 0.00000 0.00000 0.00000 1.90699 A25 1.91502 0.00000 0.00000 0.00000 0.00000 1.91502 A26 1.92623 0.00000 0.00000 0.00000 0.00000 1.92623 A27 1.94689 -0.00000 0.00000 -0.00000 -0.00000 1.94689 A28 1.92833 0.00000 0.00000 0.00000 0.00000 1.92833 A29 1.88421 0.00000 0.00000 -0.00000 -0.00000 1.88421 A30 1.91082 0.00000 0.00000 -0.00000 -0.00000 1.91082 A31 1.90224 0.00000 0.00000 0.00000 0.00000 1.90224 A32 1.89015 -0.00000 0.00000 -0.00000 -0.00000 1.89015 A33 1.92431 -0.00000 0.00000 -0.00000 -0.00000 1.92431 A34 1.92629 0.00000 0.00000 0.00000 0.00000 1.92629 A35 1.93095 0.00000 0.00000 0.00000 0.00000 1.93096 A36 1.89643 0.00000 0.00000 -0.00000 -0.00000 1.89643 A37 1.89567 0.00000 0.00000 -0.00000 -0.00000 1.89567 A38 1.88930 -0.00000 0.00000 -0.00000 -0.00000 1.88930 A39 1.98177 0.00000 0.00000 0.00000 0.00000 1.98177 A40 2.14274 0.00000 0.00000 -0.00000 -0.00000 2.14274 A41 2.15838 -0.00000 0.00000 -0.00000 -0.00000 2.15838 A42 1.92822 0.00000 0.00000 0.00000 0.00000 1.92822 A43 2.10590 -0.00000 0.00000 -0.00000 -0.00000 2.10590 A44 2.24879 0.00000 0.00000 0.00000 0.00000 2.24879 A45 1.98955 0.00000 0.00000 -0.00000 -0.00000 1.98955 A46 2.08860 -0.00000 0.00000 -0.00000 -0.00000 2.08860 A47 2.20493 0.00000 0.00000 0.00000 0.00000 2.20493 A48 2.11548 -0.00000 0.00000 -0.00000 -0.00000 2.11548 A49 2.09345 0.00000 0.00000 0.00000 0.00000 2.09345 A50 2.07426 0.00000 0.00000 -0.00000 -0.00000 2.07426 A51 2.10897 0.00000 0.00000 0.00000 0.00000 2.10897 A52 2.09847 0.00000 0.00000 0.00000 0.00000 2.09847 A53 2.07560 -0.00000 0.00000 -0.00000 -0.00000 2.07560 A54 2.09063 -0.00000 0.00000 0.00000 0.00000 2.09063 A55 2.09951 0.00000 0.00000 -0.00000 -0.00000 2.09951 A56 2.09301 0.00000 0.00000 0.00000 0.00000 2.09301 A57 2.09417 0.00000 0.00000 0.00000 0.00000 2.09417 A58 2.09597 0.00000 0.00000 0.00000 0.00000 2.09597 A59 2.09304 -0.00000 0.00000 -0.00000 -0.00000 2.09304 A60 2.09057 -0.00000 0.00000 0.00000 0.00000 2.09057 A61 2.09303 0.00000 0.00000 0.00000 0.00000 2.09303 A62 2.09958 0.00000 0.00000 -0.00000 -0.00000 2.09958 A63 2.10886 0.00000 0.00000 0.00000 0.00000 2.10886 A64 2.08274 0.00000 0.00000 0.00000 0.00000 2.08274 A65 2.09156 -0.00000 0.00000 -0.00000 -0.00000 2.09156 A66 2.09976 -0.00000 0.00000 -0.00000 -0.00000 2.09976 A67 2.14152 0.00000 0.00000 0.00000 0.00000 2.14152 A68 2.04182 -0.00000 0.00000 -0.00000 -0.00000 2.04182 A69 2.09510 0.00000 0.00000 0.00000 0.00000 2.09510 A70 2.08655 -0.00000 0.00000 -0.00000 -0.00000 2.08655 A71 2.10154 0.00000 0.00000 0.00000 0.00000 2.10154 A72 2.07013 -0.00000 0.00000 -0.00000 -0.00000 2.07013 A73 2.07623 0.00000 0.00000 0.00000 0.00000 2.07623 A74 2.13682 0.00000 0.00000 -0.00000 -0.00000 2.13682 A75 2.06226 0.00000 0.00000 0.00000 0.00000 2.06226 A76 2.10090 -0.00000 0.00000 -0.00000 -0.00000 2.10090 A77 2.12003 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0.00000 -0.00285 D11 -3.13384 0.00000 0.00000 0.00000 0.00000 -3.13384 D12 -3.11305 0.00000 0.00000 0.00000 0.00000 -3.11304 D13 0.03915 0.00000 0.00000 0.00000 0.00000 0.03915 D14 -1.56341 0.00000 0.00000 -0.00000 -0.00000 -1.56342 D15 2.57340 -0.00000 0.00000 -0.00000 -0.00000 2.57340 D16 0.53431 -0.00000 0.00000 -0.00000 -0.00000 0.53431 D17 1.54370 0.00000 0.00000 -0.00000 -0.00000 1.54369 D18 -0.60267 -0.00000 0.00000 -0.00001 -0.00001 -0.60268 D19 -2.64176 -0.00000 0.00000 -0.00001 -0.00001 -2.64177 D20 -0.00034 0.00000 0.00000 0.00000 0.00000 -0.00034 D21 3.13367 0.00000 0.00000 0.00000 0.00000 3.13368 D22 -0.00129 -0.00000 0.00000 -0.00000 -0.00000 -0.00129 D23 -3.13516 -0.00000 0.00000 -0.00000 -0.00000 -3.13516 D24 0.00243 -0.00000 0.00000 -0.00000 -0.00000 0.00243 D25 3.13295 0.00000 0.00000 -0.00000 -0.00000 3.13295 D26 -0.00822 0.00000 0.00000 -0.00000 -0.00000 -0.00822 D27 -3.12400 0.00000 0.00000 0.00000 0.00000 -3.12400 D28 0.01375 0.00000 0.00000 0.00000 0.00000 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0.00000 0.00000 0.00000 0.01275 D103 0.00008 0.00000 0.00000 0.00000 0.00000 0.00008 D104 3.14111 0.00000 0.00000 0.00000 0.00000 3.14111 D105 -0.01083 -0.00000 0.00000 -0.00000 -0.00000 -0.01083 D106 3.12856 -0.00000 0.00000 -0.00000 -0.00000 3.12856 D107 -3.13885 -0.00000 0.00000 -0.00000 -0.00000 -3.13886 D108 0.00054 -0.00000 0.00000 -0.00000 -0.00000 0.00054 D109 3.14109 0.00000 0.00000 -0.00000 -0.00000 3.14109 D110 -0.00063 -0.00000 0.00000 -0.00000 -0.00000 -0.00063 D111 0.00006 0.00000 0.00000 0.00000 0.00000 0.00006 D112 3.14153 -0.00000 0.00000 0.00000 0.00000 3.14153 D113 -3.14116 -0.00000 0.00000 -0.00000 -0.00000 -3.14116 D114 0.00016 -0.00000 0.00000 -0.00000 -0.00000 0.00016 D115 0.00055 -0.00000 0.00000 -0.00000 -0.00000 0.00055 D116 -3.14131 -0.00000 0.00000 -0.00000 -0.00000 -3.14131 D117 0.00006 0.00000 0.00000 0.00000 0.00000 0.00006 D118 -3.14080 0.00000 0.00000 0.00000 0.00000 -3.14080 D119 -3.14126 -0.00000 0.00000 0.00000 0.00000 -3.14126 D120 0.00106 -0.00000 0.00000 0.00000 0.00000 0.00106 D121 3.13881 0.00000 0.00000 0.00000 0.00000 3.13882 D122 -0.00061 0.00000 0.00000 0.00000 0.00000 -0.00061 D123 -0.00349 0.00000 0.00000 0.00000 0.00000 -0.00349 D124 3.14026 0.00000 0.00000 0.00000 0.00000 3.14026 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000183 0.000006 NO RMS Displacement 0.000028 0.000004 NO Predicted change in Energy=-1.735152D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965006 7.977807 6.696180 2 9 0 -2.000555 10.814036 2.790445 3 9 0 2.384593 9.355874 -0.047430 4 8 0 1.084285 8.430107 4.473324 5 7 0 1.112234 11.209731 5.093614 6 7 0 2.117111 10.937276 5.953586 7 7 0 2.694600 12.634668 4.573017 8 7 0 -0.488046 7.380429 6.491699 9 7 0 3.764726 4.202470 11.976111 10 6 0 3.038856 11.816496 5.600996 11 6 0 1.474418 12.219245 4.280176 12 6 0 -0.110568 10.438700 5.111384 13 6 0 -0.053999 9.196426 4.179094 14 6 0 -1.351653 8.342117 4.377332 15 6 0 -1.365908 7.116379 3.454369 16 6 0 -1.473553 7.894171 5.808172 17 6 0 -2.183211 7.277921 8.052648 18 6 0 -0.863215 7.031636 7.771603 19 6 0 2.980869 4.684906 11.265097 20 6 0 0.124510 6.436284 8.682369 21 6 0 -0.109845 6.366558 10.063973 22 6 0 0.820458 5.791098 10.913778 23 6 0 2.016713 5.277022 10.391875 24 6 0 2.266430 5.348596 9.014411 25 6 0 1.326447 5.923441 8.173222 26 6 0 0.067773 9.647529 2.727445 27 6 0 1.184456 9.289982 1.969986 28 6 0 1.297013 9.716447 0.655300 29 6 0 0.330568 10.498859 0.042114 30 6 0 -0.788109 10.862855 0.785097 31 6 0 -0.898399 10.436320 2.098821 32 1 0 3.991818 11.872386 6.110067 33 1 0 0.826378 12.616672 3.511537 34 1 0 0.907644 7.989445 5.327673 35 1 0 -2.211413 8.975230 4.141368 36 1 0 -2.733405 7.070024 8.959113 37 1 0 -1.019839 6.780946 10.485377 38 1 0 0.631564 5.744508 11.980849 39 1 0 3.191770 4.951534 8.610887 40 1 0 1.515266 5.972366 7.106721 41 1 0 1.959305 8.679499 2.416378 42 1 0 0.452556 10.813419 -0.988215 43 1 0 -1.576566 11.472912 0.358251 44 1 0 -0.940311 11.089424 4.830623 45 1 0 -0.256494 10.114574 6.143209 46 1 0 -0.483926 6.497377 3.634077 47 1 0 -2.259253 6.513441 3.636411 48 1 0 -1.368448 7.423869 2.405821 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.922309 0.000000 3 F 8.717428 5.423034 0.000000 4 O 4.641381 4.246344 4.794273 0.000000 5 N 5.444028 3.892380 5.611240 2.848130 0.000000 6 N 5.927716 5.193826 6.211648 3.089304 1.350393 7 N 7.630552 5.341980 5.674075 4.503486 2.192111 8 N 2.556170 5.270353 7.410441 2.765481 4.379393 9 N 9.349873 12.701486 13.154006 9.019396 10.173799 10 C 7.209808 5.856603 6.195760 4.069352 2.082660 11 C 6.598133 4.033529 5.268347 3.814062 1.346097 12 C 4.088446 3.016570 5.831955 2.422651 1.445700 13 C 4.036671 2.886882 4.882177 1.403391 2.499969 14 C 2.848277 3.008267 5.879265 2.439416 3.847988 15 C 3.715980 3.810019 5.598588 2.961013 5.058047 16 C 1.737810 4.232023 7.163095 2.934550 4.264952 17 C 1.714948 6.342575 9.528587 4.981528 5.922412 18 C 2.543481 6.357046 8.779955 4.077637 5.341395 19 C 8.189727 11.584496 12.253438 7.984469 9.173458 20 C 3.983259 7.641687 9.478468 4.755267 6.053144 21 C 4.700010 8.732643 10.835067 6.077790 7.046578 22 C 6.074502 9.958743 11.631949 6.965158 7.957451 23 C 6.765347 10.226373 11.213896 6.770570 8.005416 24 C 6.297211 9.317508 9.909046 5.613791 7.145468 25 C 4.981831 7.997572 8.971086 4.475630 6.121660 26 C 5.266553 2.375434 3.626658 2.358708 3.021610 27 C 6.424698 3.624940 2.348326 2.648796 3.667112 28 C 7.594729 4.078909 1.344125 4.034505 4.686435 29 C 7.841754 3.617567 2.352329 4.948074 5.160813 30 C 6.928441 2.343892 3.609727 4.798660 4.721753 31 C 5.608107 1.354903 4.068389 3.687030 3.689119 32 H 7.994290 6.931705 6.843301 4.793950 3.124786 33 H 6.784955 3.429435 5.072187 4.303356 2.136391 34 H 4.107355 4.782621 5.739358 0.977393 3.235256 35 H 2.844261 2.291432 6.230103 3.356929 4.116600 36 H 2.449199 7.253080 10.608337 6.045402 6.846035 37 H 4.424270 8.742974 11.364877 6.579655 7.295956 38 H 6.771312 10.820892 12.680480 7.986260 8.805323 39 H 7.122522 9.757393 9.747625 5.801844 7.474002 40 H 4.925766 7.377873 7.961516 3.627812 5.625391 41 H 6.561853 4.514052 2.590116 2.249196 3.779840 42 H 8.875267 4.505111 2.596590 5.992300 6.130325 43 H 7.369727 2.555279 4.509679 5.768241 5.451841 44 H 4.154739 2.315661 6.152689 3.361341 2.072819 45 H 3.493936 3.843439 6.773106 2.724634 2.043143 46 H 4.209977 4.652465 5.472924 2.626607 5.185003 47 H 3.464772 4.390637 6.573842 3.943764 5.962005 48 H 4.611185 3.469975 4.882253 3.361991 5.264102 6 7 8 9 10 6 N 0.000000 7 N 2.262876 0.000000 8 N 4.441572 6.435651 0.000000 9 N 9.183848 11.271777 7.633103 0.000000 10 C 1.321727 1.358182 5.736818 9.957027 0.000000 11 C 2.203814 1.321808 5.670646 11.346436 2.086681 12 C 2.433194 3.602927 3.376504 10.051514 3.472307 13 C 3.300470 4.419444 2.972269 10.015775 4.295618 14 C 4.609962 5.902242 2.478146 10.052634 5.731077 15 C 5.742540 6.941946 3.172655 10.365055 6.789776 16 C 4.708981 6.432062 1.304747 8.894476 5.982423 17 C 6.024094 8.037140 2.306654 7.760794 7.340249 18 C 5.238469 7.367698 1.378609 6.862937 6.544661 19 C 8.249264 10.395413 6.487260 1.163064 9.107414 20 C 5.628112 7.868425 2.462858 5.393499 6.850909 21 C 6.538048 8.792310 3.732574 4.832375 7.715848 22 C 7.264156 9.515888 4.877801 3.510129 8.333809 23 C 7.193536 9.404978 5.090138 2.592299 8.170803 24 C 6.373718 8.543779 4.252006 3.511434 7.354031 25 C 5.539898 7.737822 2.871013 4.834140 6.654081 26 C 4.033760 4.385129 4.429253 11.351385 4.667874 27 C 4.410498 4.499248 5.185513 11.517948 4.796490 28 C 5.498620 5.081119 6.535057 12.831770 5.648375 29 C 6.191078 5.538899 7.210539 13.923298 6.322354 30 C 5.929513 5.442143 6.691983 13.795936 6.224788 31 C 4.919703 4.885082 5.366958 12.576426 5.447210 32 H 2.100819 2.150900 6.355509 9.658657 1.081856 33 H 3.232641 2.148794 6.166629 12.291530 3.146614 34 H 3.247197 5.033967 1.916718 8.167364 4.388974 35 H 5.086244 6.135696 3.322264 10.948821 6.145619 36 H 6.893209 8.925601 3.350540 7.716919 8.192981 37 H 6.903091 9.111484 4.073285 5.635858 8.104749 38 H 8.093182 10.325038 5.836141 3.492078 9.130533 39 H 6.636659 8.693798 4.891987 3.494869 7.497369 40 H 5.132472 7.224733 2.524708 5.648324 6.224339 41 H 4.199321 4.564549 4.928017 10.709427 4.598692 42 H 7.139656 6.266659 8.283675 14.924774 7.149323 43 H 6.725915 6.112020 7.453353 14.709296 6.993322 44 H 3.260678 3.958121 4.089053 10.982964 4.117752 45 H 2.519285 4.186327 2.765973 9.227456 3.748315 46 H 5.644309 6.975026 2.990953 9.638836 6.676211 47 H 6.640194 7.930152 3.470089 10.544170 7.749319 48 H 6.089318 6.953958 4.179880 11.327725 6.994902 11 12 13 14 15 11 C 0.000000 12 C 2.524565 0.000000 13 C 3.388763 1.554224 0.000000 14 C 4.798775 2.544560 1.566221 0.000000 15 C 5.898191 3.919107 2.563772 1.534438 0.000000 16 C 5.452666 2.969489 2.522874 1.504267 2.481318 17 C 7.212938 4.789301 4.818571 3.915603 4.673141 18 C 6.675768 4.387633 4.271682 3.671104 4.347228 19 C 10.383871 8.973923 8.931723 8.921168 9.263585 20 C 7.392171 5.369034 5.284859 4.934025 5.478673 21 C 8.379507 6.411745 6.530166 6.146772 6.769548 22 C 9.260314 7.492315 7.597165 7.345127 7.885389 23 C 9.265063 7.684518 7.632053 7.544231 7.934377 24 C 8.381293 6.840533 6.600793 6.599560 6.872627 25 C 7.403705 5.641580 5.345196 5.237461 5.562324 26 C 3.317129 2.518119 1.524994 2.537912 2.998430 27 C 3.741876 3.586785 2.534301 3.622929 3.665010 28 C 4.408537 4.728596 3.809564 4.770508 4.656855 29 C 4.714795 5.088784 4.354173 5.125965 5.095359 30 C 4.378859 4.399515 3.851639 4.424462 4.636265 31 C 3.683395 3.113876 2.564739 3.127737 3.616363 32 H 3.131471 4.458967 5.220925 6.634595 7.640521 33 H 1.081069 2.860235 3.594270 4.874961 5.921369 34 H 4.394279 2.661275 1.923745 2.476277 3.072548 35 H 4.912051 2.737923 2.169051 1.093480 2.154571 36 H 8.130972 5.747371 5.877872 4.951785 5.672249 37 H 8.619799 6.563973 6.821774 6.313127 7.047507 38 H 10.096187 8.353188 8.558804 8.276122 8.864129 39 H 8.632727 7.298010 6.942256 7.075432 7.214476 40 H 6.856714 5.154885 4.629056 4.613514 4.790574 41 H 4.029721 3.826515 2.725394 3.862851 3.818091 42 H 5.547657 6.136990 5.438046 6.176699 6.059000 43 H 5.024641 5.080455 4.701004 5.099556 5.348804 44 H 2.722206 1.091211 2.189402 2.814671 4.226145 45 H 3.300998 1.091336 2.177555 2.731171 4.177300 46 H 6.082132 4.225620 2.786888 2.169895 1.092406 47 H 6.849155 4.711693 3.515118 2.171810 1.093040 48 H 5.881388 4.241644 2.830941 2.174930 1.092708 16 17 18 19 20 16 C 0.000000 17 C 2.433321 0.000000 18 C 2.229695 1.371871 0.000000 19 C 7.740755 6.611451 5.699880 0.000000 20 C 3.597256 2.535839 1.469537 4.230437 0.000000 21 C 4.722832 3.029003 2.502969 3.717952 1.403073 22 C 5.979349 4.406670 3.774514 2.452440 2.424829 23 C 6.327856 5.207201 4.270654 1.429236 2.801202 24 C 5.545033 4.944349 3.764555 2.452855 2.425106 25 C 4.161399 3.763888 2.486768 3.718974 1.402459 26 C 3.865337 6.248180 5.757878 10.295885 6.765828 27 C 4.872881 7.237979 6.553766 10.527721 7.370425 28 C 6.127709 8.531068 7.906742 11.862528 8.750318 29 C 6.579261 8.992340 8.555218 12.914391 9.549920 30 C 5.874879 8.222856 7.968385 12.735881 9.099138 31 C 4.533499 6.861070 6.616160 11.495569 7.771083 32 H 6.766654 7.938118 7.054425 8.902596 7.150106 33 H 5.732907 7.627685 7.224647 11.299223 8.088715 34 H 2.431061 4.181524 3.166408 7.104312 3.778835 35 H 2.119283 4.263773 4.332874 9.803784 5.702935 36 H 3.492116 1.080562 2.215685 6.607516 2.940390 37 H 4.829221 2.742005 2.729825 4.583341 2.163138 38 H 6.866914 5.070018 4.648529 2.674751 3.408171 39 H 6.187048 5.883377 4.634019 2.675892 3.408471 40 H 3.783200 4.034598 2.687246 4.593216 2.152228 41 H 4.889327 7.133891 6.273795 9.762181 6.903704 42 H 7.643480 10.059037 9.631592 13.931787 10.620128 43 H 6.520708 8.784629 8.671308 13.631087 9.876853 44 H 3.383724 5.143326 5.012080 9.889184 6.133637 45 H 2.554147 3.924894 3.538967 8.136065 4.485790 46 H 2.767144 4.797977 4.189083 8.574515 5.085192 47 H 2.690779 4.482562 4.395141 9.433943 5.581216 48 H 3.436310 5.707171 5.403770 10.242327 6.526814 21 22 23 24 25 21 C 0.000000 22 C 1.385203 0.000000 23 C 2.411816 1.402741 0.000000 24 C 2.790073 2.427806 1.401745 0.000000 25 C 2.415414 2.790016 2.411793 1.386223 0.000000 26 C 8.038716 9.080454 9.035662 7.927222 6.716366 27 C 8.702543 9.610729 9.366148 8.144269 7.059313 28 C 10.085838 10.994173 10.725081 9.481172 8.420624 29 C 10.849310 11.857322 11.714445 10.524964 9.383024 30 C 10.333164 11.441171 11.461185 10.366237 9.135292 31 C 8.979333 10.111184 10.192693 9.150216 7.887608 32 H 7.922825 8.373484 8.107635 7.346564 6.837452 33 H 9.103563 10.068847 10.130469 9.229317 8.171947 34 H 5.108971 6.003741 5.850933 4.734175 3.541316 35 H 6.804337 8.074434 8.403727 7.546529 6.171362 36 H 2.932345 4.252800 5.275536 5.288168 4.291232 37 H 1.085076 2.133078 3.389864 3.874911 3.403885 38 H 2.147336 1.084662 2.159171 3.410175 3.874649 39 H 3.874843 3.410468 2.158384 1.084778 2.148391 40 H 3.397309 3.874184 3.395171 2.143039 1.084191 41 H 8.253289 9.046858 8.671141 7.397518 6.413861 42 H 11.926514 12.923487 12.751656 11.541532 10.421493 43 H 11.064680 12.224888 12.327786 11.278517 10.014883 44 H 7.098104 8.256957 8.570620 7.793867 6.557327 45 H 5.426004 6.527680 6.827924 6.109295 4.918562 46 H 6.442096 7.429286 7.308234 6.150784 4.920436 47 H 6.779018 7.935142 8.090050 7.124714 5.812745 48 H 7.832578 8.935469 8.935622 7.822567 6.540387 26 27 28 29 30 26 C 0.000000 27 C 1.395911 0.000000 28 C 2.410305 1.386701 0.000000 29 C 2.829280 2.430473 1.386428 0.000000 30 C 2.445868 2.787276 2.383030 1.391386 0.000000 31 C 1.396728 2.380961 2.724299 2.396730 1.385629 32 H 5.638283 5.629419 6.454806 7.218821 7.226490 33 H 3.163240 3.683947 4.097669 4.094857 3.621590 34 H 3.196218 3.611383 4.996520 5.879397 5.636228 35 H 2.765113 4.043006 5.001113 5.058359 4.105299 36 H 7.302316 8.314190 9.602142 10.032831 9.218693 37 H 8.341805 9.146916 10.517385 11.167283 10.526686 38 H 10.058674 10.634541 12.020283 12.854099 12.391845 39 H 8.150253 8.182482 9.464981 10.601093 10.584241 40 H 5.897467 6.123893 7.462347 8.473566 8.317774 41 H 2.147496 1.082750 2.148322 3.405875 3.869937 42 H 3.913246 3.406977 2.148860 1.084163 2.164793 43 H 3.413056 3.871190 3.380956 2.164689 1.084449 44 H 2.742016 3.991976 4.931938 4.989361 4.054724 45 H 3.462762 4.491334 5.717432 6.141308 5.436166 46 H 3.324126 3.653949 4.733632 5.438516 5.221745 47 H 4.007964 4.727079 5.638554 5.959001 5.404781 48 H 2.666616 3.192122 3.927457 4.234303 3.845798 31 32 33 34 35 31 C 0.000000 32 H 6.485877 0.000000 33 H 3.118422 4.162490 0.000000 34 H 4.435592 5.020110 4.971537 0.000000 35 H 2.833864 7.123858 4.783822 3.479599 0.000000 36 H 7.858932 8.741188 8.550640 5.223977 5.207010 37 H 9.149363 8.377518 9.278937 5.637160 6.817711 38 H 11.045740 9.127337 10.908430 7.027142 8.943017 39 H 9.445601 7.402187 9.505409 5.022512 8.084622 40 H 7.129638 6.475868 7.585955 2.757322 5.630155 41 H 3.369531 5.288569 4.240781 3.171404 4.523045 42 H 3.390734 8.002087 4.862019 6.933425 6.065336 43 H 2.136356 8.015601 4.126201 6.557514 4.577490 44 H 2.809101 5.155181 2.682101 3.643057 2.561364 45 H 4.107631 4.597734 3.789301 2.556656 3.021122 46 H 4.247831 7.419806 6.259208 2.651603 3.062893 47 H 4.427763 8.597275 6.840039 3.881777 2.513499 48 H 3.064319 7.889435 5.745004 3.746691 2.475770 36 37 38 39 40 36 H 0.000000 37 H 2.312867 0.000000 38 H 4.712844 2.457188 0.000000 39 H 6.302139 4.959649 4.305822 0.000000 40 H 4.763130 4.300683 4.958828 2.472909 0.000000 41 H 8.210927 8.808436 10.092382 7.334073 5.433697 42 H 11.095616 12.250392 13.925608 11.576172 9.491741 43 H 9.731317 11.175114 13.144400 11.548654 9.238900 44 H 6.034500 7.109539 9.064472 8.308922 6.115126 45 H 4.830496 5.527223 7.346031 6.681089 4.607101 46 H 5.808966 6.878076 8.454569 6.377226 4.041245 47 H 5.372687 6.965346 8.864409 7.543118 5.155852 48 H 6.703280 8.112590 9.924791 8.087699 5.702730 41 42 43 44 45 41 H 0.000000 42 H 4.291290 0.000000 43 H 4.953930 2.522942 0.000000 44 H 4.477063 5.989586 4.533652 0.000000 45 H 4.567107 7.200579 6.087151 1.772235 0.000000 46 H 3.494829 6.393028 6.056471 4.767275 4.408126 47 H 4.896582 6.872473 5.984040 4.909722 4.823198 48 H 3.556777 5.130749 4.542092 4.415797 4.737552 46 47 48 46 H 0.000000 47 H 1.775401 0.000000 48 H 1.774650 1.771091 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2295882 0.0722157 0.0655256 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2351808683 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-53453.chk" B after Tr= -0.000017 -0.000009 0.000014 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40649283. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 1444. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2273 260. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 3107. Iteration 1 A^-1*A deviation from orthogonality is 2.86D-15 for 1330 708. Error on total polarization charges = 0.00935 SCF Done: E(RAPF) = -1794.20712089 A.U. after 4 cycles NFock= 4 Conv=0.38D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=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 0.000000298 -0.000000109 2 9 0.000000404 0.000000728 0.000000515 3 9 0.000000053 0.000000684 0.000000019 4 8 0.000000002 -0.000000045 0.000000045 5 7 0.000000235 0.000000098 0.000000415 6 7 0.000000501 -0.000000360 0.000000266 7 7 0.000000593 -0.000000144 0.000000724 8 7 -0.000000345 0.000000046 -0.000000199 9 7 -0.000000494 -0.000001636 -0.000000906 10 6 0.000000493 -0.000000398 0.000000614 11 6 0.000000546 -0.000000069 0.000000649 12 6 0.000000121 -0.000000047 0.000000357 13 6 0.000000028 0.000000480 -0.000000049 14 6 -0.000000041 0.000000540 0.000000009 15 6 -0.000000172 0.000000561 -0.000000226 16 6 0.000000176 0.000000103 -0.000000115 17 6 -0.000000134 -0.000000130 -0.000000072 18 6 -0.000000114 -0.000000286 -0.000000298 19 6 -0.000000343 -0.000001430 -0.000000711 20 6 -0.000000215 -0.000000569 -0.000000259 21 6 -0.000000155 -0.000000751 -0.000000360 22 6 -0.000000117 -0.000001093 -0.000000538 23 6 -0.000000451 -0.000001063 -0.000000667 24 6 -0.000000377 -0.000000921 -0.000000571 25 6 -0.000000228 -0.000000694 -0.000000460 26 6 0.000000027 0.000000550 0.000000121 27 6 -0.000000076 0.000000568 0.000000158 28 6 0.000000051 0.000000617 0.000000436 29 6 0.000000152 0.000001010 0.000000211 30 6 0.000000174 0.000001020 0.000000425 31 6 0.000000193 0.000000662 0.000000709 32 1 0.000000473 -0.000000602 0.000000493 33 1 0.000000518 0.000000280 0.000000700 34 1 -0.000000066 -0.000000055 -0.000000083 35 1 -0.000000005 0.000000608 0.000000106 36 1 -0.000000085 -0.000000207 -0.000000126 37 1 -0.000000139 -0.000000674 -0.000000280 38 1 -0.000000211 -0.000001208 -0.000000522 39 1 -0.000000447 -0.000000972 -0.000000700 40 1 -0.000000344 -0.000000451 -0.000000516 41 1 -0.000000083 0.000000360 -0.000000088 42 1 0.000000156 0.000001151 0.000000358 43 1 0.000000250 0.000001205 0.000000569 44 1 0.000000344 0.000000335 0.000000396 45 1 0.000000237 -0.000000058 0.000000315 46 1 -0.000000386 0.000000456 -0.000000356 47 1 -0.000000360 0.000000700 -0.000000275 48 1 -0.000000234 0.000000801 -0.000000121 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001636 RMS 0.000000501 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000450 RMS 0.000000066 Search for a local minimum. Step number 256 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 256 DE= -7.41D-11 DEPred=-1.74D-11 R= 4.27D+00 Trust test= 4.27D+00 RLast= 8.40D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 ITU= -1 0 0 0 -1 0 -1 0 0 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 ITU= -1 0 -1 0 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 ITU= 0 -1 0 -1 0 -1 -1 0 0 -1 -1 -1 0 0 -1 0 -1 -1 -1 0 ITU= -1 0 0 0 -1 -1 0 -1 -1 0 0 -1 0 0 -1 -1 -1 -1 0 0 Eigenvalues --- 0.00222 0.00286 0.00302 0.00402 0.00504 Eigenvalues --- 0.00813 0.00948 0.01268 0.01473 0.01637 Eigenvalues --- 0.01795 0.01929 0.02049 0.02068 0.02079 Eigenvalues --- 0.02129 0.02143 0.02154 0.02175 0.02186 Eigenvalues --- 0.02195 0.02202 0.02213 0.02229 0.02234 Eigenvalues --- 0.02255 0.02268 0.02290 0.02305 0.02413 Eigenvalues --- 0.02476 0.02502 0.03123 0.04586 0.04694 Eigenvalues --- 0.04884 0.05088 0.05497 0.05563 0.05582 Eigenvalues --- 0.05801 0.06104 0.06284 0.06627 0.07318 Eigenvalues --- 0.07400 0.08459 0.08638 0.09900 0.12600 Eigenvalues --- 0.15078 0.15507 0.15784 0.15944 0.15959 Eigenvalues --- 0.15994 0.16001 0.16002 0.16011 0.16021 Eigenvalues --- 0.16026 0.16121 0.16191 0.16967 0.18637 Eigenvalues --- 0.19119 0.19349 0.20690 0.21998 0.22062 Eigenvalues --- 0.22355 0.22818 0.23015 0.23409 0.23760 Eigenvalues --- 0.23982 0.24477 0.24678 0.24852 0.24981 Eigenvalues --- 0.25087 0.25173 0.25808 0.26404 0.26583 Eigenvalues --- 0.27226 0.28521 0.29405 0.30088 0.31096 Eigenvalues --- 0.32188 0.33623 0.34445 0.34502 0.34532 Eigenvalues --- 0.34671 0.34741 0.34816 0.34997 0.35354 Eigenvalues --- 0.35415 0.35439 0.35466 0.35496 0.35577 Eigenvalues --- 0.35686 0.35982 0.36126 0.36543 0.37110 Eigenvalues --- 0.39627 0.40892 0.41299 0.42137 0.42340 Eigenvalues --- 0.42872 0.44216 0.45320 0.45568 0.46570 Eigenvalues --- 0.46785 0.46879 0.47225 0.47366 0.47549 Eigenvalues --- 0.47935 0.48504 0.49181 0.51298 0.51475 Eigenvalues --- 0.52637 0.53756 0.54057 0.56218 0.59269 Eigenvalues --- 0.65091 0.67583 1.26679 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 256 255 254 253 252 251 250 249 248 247 RFO step: Lambda=-4.64190016D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.21648122D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001703 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28399 0.00000 0.00000 0.00000 0.00000 3.28399 R2 3.24078 0.00000 0.00000 0.00000 0.00000 3.24078 R3 2.56040 -0.00000 0.00000 -0.00000 -0.00000 2.56039 R4 2.54003 0.00000 0.00000 0.00000 0.00000 2.54003 R5 2.65202 0.00000 0.00000 0.00000 0.00000 2.65202 R6 1.84701 0.00000 0.00000 0.00000 0.00000 1.84701 R7 2.55187 0.00000 0.00000 0.00000 0.00000 2.55187 R8 2.54376 -0.00000 0.00000 -0.00000 -0.00000 2.54375 R9 2.73198 0.00000 0.00000 0.00000 0.00000 2.73198 R10 2.49770 -0.00000 0.00000 -0.00000 -0.00000 2.49770 R11 2.56659 -0.00000 0.00000 -0.00000 -0.00000 2.56659 R12 2.49785 0.00000 0.00000 0.00000 0.00000 2.49785 R13 2.46561 -0.00000 0.00000 -0.00000 -0.00000 2.46561 R14 2.60519 0.00000 0.00000 -0.00000 -0.00000 2.60519 R15 2.19787 -0.00000 0.00000 -0.00000 -0.00000 2.19787 R16 2.04441 -0.00000 0.00000 -0.00000 -0.00000 2.04441 R17 2.04293 0.00000 0.00000 0.00000 0.00000 2.04293 R18 2.93706 -0.00000 0.00000 -0.00000 -0.00000 2.93706 R19 2.06209 0.00000 0.00000 0.00000 0.00000 2.06209 R20 2.06233 0.00000 0.00000 0.00000 0.00000 2.06233 R21 2.95973 -0.00000 0.00000 -0.00000 -0.00000 2.95973 R22 2.88182 -0.00000 0.00000 -0.00000 -0.00000 2.88182 R23 2.89967 -0.00000 0.00000 -0.00000 -0.00000 2.89967 R24 2.84265 0.00000 0.00000 -0.00000 -0.00000 2.84265 R25 2.06638 0.00000 0.00000 0.00000 0.00000 2.06638 R26 2.06435 -0.00000 0.00000 -0.00000 -0.00000 2.06435 R27 2.06555 0.00000 0.00000 0.00000 0.00000 2.06555 R28 2.06492 -0.00000 0.00000 -0.00000 -0.00000 2.06492 R29 2.59246 0.00000 0.00000 -0.00000 -0.00000 2.59246 R30 2.04197 0.00000 0.00000 0.00000 0.00000 2.04197 R31 2.77702 0.00000 0.00000 0.00000 0.00000 2.77702 R32 2.70086 -0.00000 0.00000 0.00000 0.00000 2.70086 R33 2.65142 -0.00000 0.00000 -0.00000 -0.00000 2.65142 R34 2.65026 0.00000 0.00000 0.00000 0.00000 2.65026 R35 2.61765 0.00000 0.00000 0.00000 0.00000 2.61765 R36 2.05050 0.00000 0.00000 0.00000 0.00000 2.05050 R37 2.65080 -0.00000 0.00000 -0.00000 -0.00000 2.65080 R38 2.04971 -0.00000 0.00000 -0.00000 -0.00000 2.04971 R39 2.64891 -0.00000 0.00000 -0.00000 -0.00000 2.64891 R40 2.61958 -0.00000 0.00000 -0.00000 -0.00000 2.61958 R41 2.04993 -0.00000 0.00000 -0.00000 -0.00000 2.04993 R42 2.04882 0.00000 0.00000 0.00000 0.00000 2.04882 R43 2.63789 -0.00000 0.00000 -0.00000 -0.00000 2.63789 R44 2.63943 -0.00000 0.00000 -0.00000 -0.00000 2.63943 R45 2.62049 -0.00000 0.00000 -0.00000 -0.00000 2.62049 R46 2.04610 -0.00000 0.00000 -0.00000 -0.00000 2.04610 R47 2.61997 0.00000 0.00000 0.00000 0.00000 2.61997 R48 2.62934 0.00000 0.00000 0.00000 0.00000 2.62934 R49 2.04877 0.00000 0.00000 0.00000 0.00000 2.04877 R50 2.61846 0.00000 0.00000 0.00000 0.00000 2.61846 R51 2.04931 0.00000 0.00000 0.00000 0.00000 2.04931 A1 1.56409 0.00000 0.00000 -0.00000 -0.00000 1.56409 A2 1.85758 0.00000 0.00000 0.00000 0.00000 1.85758 A3 1.91338 -0.00000 0.00000 -0.00000 -0.00000 1.91338 A4 2.11061 0.00000 0.00000 0.00000 0.00000 2.11061 A5 2.25878 0.00000 0.00000 0.00000 0.00000 2.25878 A6 1.78733 0.00000 0.00000 0.00000 0.00000 1.78733 A7 1.78476 0.00000 0.00000 -0.00000 -0.00000 1.78476 A8 1.96107 0.00000 0.00000 0.00000 0.00000 1.96107 A9 2.01072 -0.00000 0.00000 -0.00000 -0.00000 2.01072 A10 2.12132 0.00000 0.00000 0.00000 0.00000 2.12132 A11 2.15113 -0.00000 0.00000 -0.00000 -0.00000 2.15113 A12 1.92858 0.00000 0.00000 0.00000 0.00000 1.92858 A13 2.14607 -0.00000 0.00000 -0.00000 -0.00000 2.14607 A14 2.20848 -0.00000 0.00000 -0.00000 -0.00000 2.20848 A15 1.96939 0.00000 0.00000 0.00000 0.00000 1.96939 A16 1.89858 -0.00000 0.00000 -0.00000 -0.00000 1.89858 A17 1.85784 -0.00000 0.00000 0.00000 0.00000 1.85784 A18 1.92835 -0.00000 0.00000 -0.00000 -0.00000 1.92835 A19 1.91199 -0.00000 0.00000 0.00000 0.00000 1.91199 A20 1.89515 0.00000 0.00000 0.00000 0.00000 1.89515 A21 1.91794 0.00000 0.00000 0.00000 0.00000 1.91794 A22 1.92584 0.00000 0.00000 -0.00000 -0.00000 1.92584 A23 1.87164 0.00000 0.00000 0.00000 0.00000 1.87165 A24 1.90699 -0.00000 0.00000 -0.00000 -0.00000 1.90699 A25 1.91502 -0.00000 0.00000 -0.00000 -0.00000 1.91502 A26 1.92623 -0.00000 0.00000 -0.00000 -0.00000 1.92622 A27 1.94689 0.00000 0.00000 0.00000 0.00000 1.94689 A28 1.92833 -0.00000 0.00000 -0.00000 -0.00000 1.92833 A29 1.88421 -0.00000 0.00000 0.00000 0.00000 1.88421 A30 1.91082 -0.00000 0.00000 0.00000 0.00000 1.91082 A31 1.90224 -0.00000 0.00000 -0.00000 -0.00000 1.90224 A32 1.89015 0.00000 0.00000 0.00000 0.00000 1.89015 A33 1.92431 0.00000 0.00000 0.00000 0.00000 1.92431 A34 1.92629 -0.00000 0.00000 -0.00000 -0.00000 1.92629 A35 1.93096 -0.00000 0.00000 -0.00000 -0.00000 1.93096 A36 1.89643 0.00000 0.00000 0.00000 0.00000 1.89643 A37 1.89567 0.00000 0.00000 0.00000 0.00000 1.89567 A38 1.88930 0.00000 0.00000 0.00000 0.00000 1.88930 A39 1.98177 -0.00000 0.00000 -0.00000 -0.00000 1.98177 A40 2.14274 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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=-7.668935D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965000 7.977811 6.696178 2 9 0 -2.000556 10.814029 2.790447 3 9 0 2.384593 9.355882 -0.047434 4 8 0 1.084290 8.430111 4.473325 5 7 0 1.112229 11.209735 5.093616 6 7 0 2.117104 10.937283 5.953591 7 7 0 2.694591 12.634681 4.573027 8 7 0 -0.488042 7.380427 6.491697 9 7 0 3.764718 4.202454 11.976111 10 6 0 3.038846 11.816508 5.601007 11 6 0 1.474412 12.219251 4.280181 12 6 0 -0.110571 10.438700 5.111381 13 6 0 -0.053996 9.196426 4.179092 14 6 0 -1.351648 8.342113 4.377329 15 6 0 -1.365897 7.116374 3.454367 16 6 0 -1.473548 7.894169 5.808170 17 6 0 -2.183206 7.277926 8.052648 18 6 0 -0.863212 7.031637 7.771602 19 6 0 2.980863 4.684894 11.265097 20 6 0 0.124512 6.436284 8.682369 21 6 0 -0.109831 6.366585 10.063976 22 6 0 0.820470 5.791122 10.913782 23 6 0 2.016710 5.277015 10.391875 24 6 0 2.266416 5.348562 9.014407 25 6 0 1.326435 5.923411 8.173219 26 6 0 0.067775 9.647529 2.727444 27 6 0 1.184459 9.289986 1.969983 28 6 0 1.297013 9.716452 0.655298 29 6 0 0.330564 10.498860 0.042113 30 6 0 -0.788113 10.862853 0.785097 31 6 0 -0.898400 10.436316 2.098821 32 1 0 3.991805 11.872402 6.110082 33 1 0 0.826374 12.616677 3.511539 34 1 0 0.907649 7.989448 5.327673 35 1 0 -2.211409 8.975224 4.141363 36 1 0 -2.733399 7.070032 8.959114 37 1 0 -1.019813 6.780998 10.485382 38 1 0 0.631586 5.744552 11.980856 39 1 0 3.191744 4.951476 8.610882 40 1 0 1.515244 5.972316 7.106715 41 1 0 1.959311 8.679506 2.416375 42 1 0 0.452550 10.813420 -0.988217 43 1 0 -1.576573 11.472906 0.358252 44 1 0 -0.940314 11.089422 4.830615 45 1 0 -0.256502 10.114575 6.143205 46 1 0 -0.483915 6.497373 3.634079 47 1 0 -2.259242 6.513436 3.636407 48 1 0 -1.368434 7.423864 2.405819 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.922298 0.000000 3 F 8.717427 5.423033 0.000000 4 O 4.641380 4.246341 4.794277 0.000000 5 N 5.444018 3.892377 5.611245 2.848131 0.000000 6 N 5.927706 5.193822 6.211656 3.089305 1.350393 7 N 7.630542 5.341982 5.674088 4.503489 2.192111 8 N 2.556170 5.270349 7.410445 2.765482 4.379395 9 N 9.349873 12.701485 13.154018 9.019400 10.173811 10 C 7.209797 5.856602 6.195773 4.069354 2.082660 11 C 6.598125 4.033530 5.268354 3.814064 1.346097 12 C 4.088438 3.016563 5.831956 2.422652 1.445700 13 C 4.036668 2.886879 4.882178 1.403391 2.499969 14 C 2.848277 3.008262 5.879264 2.439416 3.847987 15 C 3.715984 3.810017 5.598588 2.961013 5.058048 16 C 1.737811 4.232017 7.163096 2.934549 4.264950 17 C 1.714949 6.342565 9.528589 4.981527 5.922405 18 C 2.543481 6.357039 8.779959 4.077637 5.341393 19 C 8.189726 11.584495 12.253449 7.984473 9.173468 20 C 3.983259 7.641682 9.478474 4.755268 6.053145 21 C 4.700011 8.732629 10.835066 6.077783 7.046560 22 C 6.074502 9.958732 11.631949 6.965153 7.957438 23 C 6.765346 10.226371 11.213905 6.770573 8.005423 24 C 6.297210 9.317513 9.909064 5.613804 7.145495 25 C 4.981830 7.997577 8.971103 4.475645 6.121687 26 C 5.266549 2.375433 3.626658 2.358709 3.021612 27 C 6.424697 3.624939 2.348326 2.648799 3.667115 28 C 7.594726 4.078909 1.344125 4.034508 4.686439 29 C 7.841749 3.617567 2.352329 4.948077 5.160816 30 C 6.928433 2.343892 3.609727 4.798661 4.721754 31 C 5.608100 1.354903 4.068389 3.687030 3.689119 32 H 7.994279 6.931704 6.843318 4.793953 3.124786 33 H 6.784948 3.429438 5.072190 4.303358 2.136391 34 H 4.107354 4.782618 5.739362 0.977393 3.235257 35 H 2.844260 2.291427 6.230100 3.356930 4.116599 36 H 2.449200 7.253070 10.608339 6.045401 6.846026 37 H 4.424271 8.742952 11.364867 6.579639 7.295920 38 H 6.771314 10.820876 12.680476 7.986250 8.805300 39 H 7.122520 9.757405 9.747652 5.801866 7.474045 40 H 4.925763 7.377886 7.961541 3.627840 5.625438 41 H 6.561855 4.514052 2.590116 2.249201 3.779844 42 H 8.875261 4.505112 2.596590 5.992303 6.130329 43 H 7.369717 2.555280 4.509679 5.768242 5.451842 44 H 4.154733 2.315651 6.152684 3.361341 2.072819 45 H 3.493924 3.843429 6.773109 2.724636 2.043143 46 H 4.209980 4.652465 5.472929 2.626609 5.185005 47 H 3.464779 4.390634 6.573841 3.943765 5.962004 48 H 4.611189 3.469976 4.882249 3.361989 5.264101 6 7 8 9 10 6 N 0.000000 7 N 2.262875 0.000000 8 N 4.441573 6.435653 0.000000 9 N 9.183861 11.271791 7.633104 0.000000 10 C 1.321727 1.358182 5.736819 9.957041 0.000000 11 C 2.203814 1.321808 5.670649 11.346448 2.086681 12 C 2.433195 3.602928 3.376506 10.051525 3.472307 13 C 3.300470 4.419447 2.972270 10.015780 4.295620 14 C 4.609961 5.902243 2.478146 10.052635 5.731077 15 C 5.742539 6.941950 3.172653 10.365050 6.789778 16 C 4.708977 6.432061 1.304747 8.894475 5.982421 17 C 6.024085 8.037131 2.306655 7.760792 7.340239 18 C 5.238465 7.367695 1.378609 6.862937 6.544657 19 C 8.249275 10.395425 6.487260 1.163064 9.107425 20 C 5.628112 7.868425 2.462858 5.393499 6.850909 21 C 6.538026 8.792287 3.732572 4.832375 7.715823 22 C 7.264140 9.515871 4.877799 3.510128 8.333790 23 C 7.193545 9.404986 5.090138 2.592299 8.170811 24 C 6.373750 8.543811 4.252008 3.511433 7.354065 25 C 5.539929 7.737853 2.871016 4.834140 6.654113 26 C 4.033762 4.385135 4.429254 11.351391 4.667879 27 C 4.410504 4.499258 5.185516 11.517956 4.796499 28 C 5.498626 5.081131 6.535059 12.831779 5.648386 29 C 6.191083 5.538911 7.210540 13.923306 6.322365 30 C 5.929516 5.442152 6.691982 13.795941 6.224795 31 C 4.919703 4.885088 5.366956 12.576429 5.447214 32 H 2.100819 2.150900 6.355509 9.658673 1.081856 33 H 3.232641 2.148794 6.166632 12.291542 3.146614 34 H 3.247197 5.033969 1.916719 8.167367 4.388975 35 H 5.086243 6.135698 3.322265 10.948822 6.145619 36 H 6.893198 8.925590 3.350540 7.716916 8.192969 37 H 6.903049 9.111440 4.073280 5.635858 8.104702 38 H 8.093154 10.325007 5.836138 3.492077 9.130500 39 H 6.636711 8.693852 4.891990 3.494868 7.497426 40 H 5.132527 7.224786 2.524713 5.648324 6.224396 41 H 4.199327 4.564558 4.928022 10.709438 4.598702 42 H 7.139662 6.266672 8.283675 14.924783 7.149335 43 H 6.725917 6.112028 7.453351 14.709300 6.993328 44 H 3.260679 3.958119 4.089058 10.982977 4.117751 45 H 2.519286 4.186327 2.765977 9.227468 3.748316 46 H 5.644310 6.975031 2.990950 9.638830 6.676215 47 H 6.640193 7.930155 3.470088 10.544164 7.749321 48 H 6.089317 6.953961 4.179878 11.327720 6.994904 11 12 13 14 15 11 C 0.000000 12 C 2.524565 0.000000 13 C 3.388765 1.554223 0.000000 14 C 4.798776 2.544559 1.566221 0.000000 15 C 5.898193 3.919106 2.563772 1.534438 0.000000 16 C 5.452665 2.969488 2.522874 1.504266 2.481318 17 C 7.212931 4.789296 4.818569 3.915603 4.673144 18 C 6.675766 4.387633 4.271682 3.671104 4.347228 19 C 10.383881 8.973933 8.931728 8.921169 9.263580 20 C 7.392172 5.369037 5.284861 4.934025 5.478672 21 C 8.379488 6.411733 6.530159 6.146769 6.769550 22 C 9.260300 7.492308 7.597160 7.345126 7.885389 23 C 9.265071 7.684526 7.632056 7.544231 7.934374 24 C 8.381321 6.840554 6.600806 6.599562 6.872620 25 C 7.403732 5.641602 5.345209 5.237464 5.562317 26 C 3.317133 2.518117 1.524993 2.537911 2.998430 27 C 3.741882 3.586785 2.534302 3.622929 3.665010 28 C 4.408543 4.728596 3.809564 4.770506 4.656854 29 C 4.714802 5.088782 4.354173 5.125963 5.095358 30 C 4.378864 4.399512 3.851637 4.424458 4.636264 31 C 3.683399 3.113872 2.564737 3.127734 3.616362 32 H 3.131471 4.458968 5.220927 6.634595 7.640523 33 H 1.081069 2.860235 3.594273 4.874963 5.921373 34 H 4.394280 2.661277 1.923746 2.476277 3.072547 35 H 4.912053 2.737922 2.169051 1.093480 2.154570 36 H 8.130963 5.747365 5.877871 4.951786 5.672252 37 H 8.619761 6.563946 6.821758 6.313121 7.047511 38 H 10.096162 8.353173 8.558795 8.276119 8.864132 39 H 8.632772 7.298042 6.942276 7.075436 7.214466 40 H 6.856761 5.154922 4.629079 4.613519 4.790562 41 H 4.029726 3.826518 2.725396 3.862852 3.818092 42 H 5.547664 6.136988 5.438046 6.176696 6.058998 43 H 5.024646 5.080451 4.701002 5.099552 5.348802 44 H 2.722204 1.091212 2.189401 2.814670 4.226144 45 H 3.300998 1.091336 2.177555 2.731169 4.177298 46 H 6.082136 4.225620 2.786890 2.169896 1.092406 47 H 6.849157 4.711692 3.515118 2.171809 1.093040 48 H 5.881390 4.241642 2.830940 2.174930 1.092708 16 17 18 19 20 16 C 0.000000 17 C 2.433321 0.000000 18 C 2.229695 1.371871 0.000000 19 C 7.740755 6.611449 5.699879 0.000000 20 C 3.597256 2.535838 1.469538 4.230436 0.000000 21 C 4.722830 3.029005 2.502969 3.717952 1.403073 22 C 5.979348 4.406671 3.774514 2.452439 2.424829 23 C 6.327855 5.207200 4.270653 1.429236 2.801201 24 C 5.545034 4.944347 3.764555 2.452855 2.425106 25 C 4.161400 3.763885 2.486768 3.718974 1.402459 26 C 3.865336 6.248178 5.757878 10.295890 6.765829 27 C 4.872882 7.237980 6.553768 10.527729 7.370429 28 C 6.127708 8.531068 7.906743 11.862536 8.750322 29 C 6.579259 8.992337 8.555217 12.914398 9.549922 30 C 5.874876 8.222851 7.968382 12.735885 9.099138 31 C 4.533495 6.861065 6.616156 11.495571 7.771082 32 H 6.766651 7.938106 7.054420 8.902609 7.150105 33 H 5.732908 7.627680 7.224646 11.299233 8.088718 34 H 2.431060 4.181523 3.166408 7.104315 3.778836 35 H 2.119283 4.263773 4.332874 9.803785 5.702936 36 H 3.492117 1.080562 2.215685 6.607513 2.940388 37 H 4.829217 2.742010 2.729825 4.583342 2.163138 38 H 6.866913 5.070021 4.648529 2.674750 3.408171 39 H 6.187050 5.883374 4.634019 2.675892 3.408471 40 H 3.783202 4.034593 2.687245 4.593216 2.152228 41 H 4.889330 7.133894 6.273800 9.762191 6.903710 42 H 7.643478 10.059034 9.631591 13.931795 10.620130 43 H 6.520703 8.784622 8.671304 13.631089 9.876850 44 H 3.383725 5.143324 5.012083 9.889195 6.133642 45 H 2.554144 3.924887 3.538966 8.136077 4.485795 46 H 2.767143 4.797979 4.189081 8.574509 5.085189 47 H 2.690780 4.482567 4.395142 9.433938 5.581216 48 H 3.436310 5.707173 5.403770 10.242322 6.526813 21 22 23 24 25 21 C 0.000000 22 C 1.385203 0.000000 23 C 2.411816 1.402741 0.000000 24 C 2.790074 2.427806 1.401745 0.000000 25 C 2.415414 2.790016 2.411793 1.386223 0.000000 26 C 8.038709 9.080449 9.035665 7.927234 6.716379 27 C 8.702538 9.610727 9.366154 8.144284 7.059328 28 C 10.085834 10.994172 10.725088 9.481187 8.420639 29 C 10.849304 11.857318 11.714450 10.524978 9.383037 30 C 10.333155 11.441165 11.461187 10.366248 9.135302 31 C 8.979323 10.111176 10.192694 9.150226 7.887618 32 H 7.922797 8.373462 8.107644 7.346602 6.837487 33 H 9.103546 10.068835 10.130477 9.229343 8.171972 34 H 5.108964 6.003736 5.850936 4.734187 3.541330 35 H 6.804335 8.074432 8.403728 7.546532 6.171366 36 H 2.932348 4.252802 5.275533 5.288162 4.291226 37 H 1.085076 2.133079 3.389864 3.874911 3.403885 38 H 2.147336 1.084662 2.159171 3.410175 3.874649 39 H 3.874844 3.410468 2.158383 1.084778 2.148391 40 H 3.397309 3.874184 3.395171 2.143039 1.084191 41 H 8.253288 9.046859 8.671151 7.397536 6.413879 42 H 11.926508 12.923484 12.751662 11.541546 10.421505 43 H 11.064670 12.224880 12.327787 11.278527 10.014891 44 H 7.098096 8.256953 8.570629 7.793889 6.557349 45 H 5.425992 6.527674 6.827934 6.109320 4.918587 46 H 6.442098 7.429286 7.308229 6.150774 4.920426 47 H 6.779025 7.935147 8.090047 7.124704 5.812734 48 H 7.832579 8.935468 8.935618 7.822561 6.540381 26 27 28 29 30 26 C 0.000000 27 C 1.395910 0.000000 28 C 2.410304 1.386701 0.000000 29 C 2.829280 2.430473 1.386428 0.000000 30 C 2.445868 2.787276 2.383030 1.391386 0.000000 31 C 1.396727 2.380961 2.724299 2.396730 1.385629 32 H 5.638289 5.629430 6.454820 7.218833 7.226498 33 H 3.163244 3.683951 4.097673 4.094862 3.621596 34 H 3.196219 3.611386 4.996523 5.879399 5.636228 35 H 2.765111 4.043004 5.001109 5.058354 4.105294 36 H 7.302314 8.314190 9.602142 10.032829 9.218687 37 H 8.341789 9.146904 10.517373 11.167269 10.526669 38 H 10.058665 10.634535 12.020276 12.854090 12.391834 39 H 8.150272 8.182505 9.465005 10.601114 10.584260 40 H 5.897489 6.123918 7.462370 8.473587 8.317792 41 H 2.147496 1.082750 2.148322 3.405875 3.869937 42 H 3.913246 3.406977 2.148860 1.084163 2.164793 43 H 3.413056 3.871190 3.380956 2.164690 1.084449 44 H 2.742011 3.991972 4.931932 4.989354 4.054715 45 H 3.462761 4.491336 5.717433 6.141307 5.436162 46 H 3.324129 3.653953 4.733636 5.438519 5.221747 47 H 4.007963 4.727079 5.638552 5.958997 5.404777 48 H 2.666614 3.192120 3.927454 4.234301 3.845797 31 32 33 34 35 31 C 0.000000 32 H 6.485882 0.000000 33 H 3.118427 4.162490 0.000000 34 H 4.435591 5.020111 4.971539 0.000000 35 H 2.833860 7.123858 4.783825 3.479599 0.000000 36 H 7.858926 8.741173 8.550634 5.223976 5.207011 37 H 9.149344 8.377468 9.278903 5.637146 6.817705 38 H 11.045728 9.127300 10.908408 7.027133 8.943014 39 H 9.445617 7.402251 9.505450 5.022531 8.084628 40 H 7.129655 6.475929 7.585998 2.757350 5.630161 41 H 3.369530 5.288581 4.240784 3.171409 4.523045 42 H 3.390734 8.002101 4.862025 6.933427 6.065331 43 H 2.136356 8.015608 4.126207 6.557514 4.577484 44 H 2.809093 5.155181 2.682099 3.643059 2.561364 45 H 4.107626 4.597734 3.789301 2.556659 3.021119 46 H 4.247833 7.419811 6.259213 2.651603 3.062893 47 H 4.427759 8.597277 6.840042 3.881777 2.513497 48 H 3.064319 7.889437 5.745007 3.746689 2.475770 36 37 38 39 40 36 H 0.000000 37 H 2.312879 0.000000 38 H 4.712848 2.457190 0.000000 39 H 6.302132 4.959649 4.305822 0.000000 40 H 4.763122 4.300682 4.958828 2.472910 0.000000 41 H 8.210930 8.808427 10.092378 7.334100 5.433725 42 H 11.095613 12.250378 13.925600 11.576194 9.491762 43 H 9.731309 11.175094 13.144387 11.548671 9.238916 44 H 6.034498 7.109517 9.064461 8.308953 6.115160 45 H 4.830488 5.527195 7.346017 6.681124 4.607141 46 H 5.808969 6.878080 8.454571 6.377212 4.041228 47 H 5.372694 6.965360 8.864417 7.543101 5.155831 48 H 6.703284 8.112592 9.924792 8.087691 5.702720 41 42 43 44 45 41 H 0.000000 42 H 4.291289 0.000000 43 H 4.953930 2.522943 0.000000 44 H 4.477061 5.989579 4.533642 0.000000 45 H 4.567112 7.200578 6.087145 1.772236 0.000000 46 H 3.494834 6.393031 6.056473 4.767275 4.408127 47 H 4.896584 6.872469 5.984035 4.909721 4.823195 48 H 3.556774 5.130746 4.542091 4.415795 4.737550 46 47 48 46 H 0.000000 47 H 1.775401 0.000000 48 H 1.774650 1.771091 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2295883 0.0722156 0.0655257 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2349701859 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-53453.chk" B after Tr= 0.000009 0.000006 -0.000008 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40649283. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2042. Iteration 1 A*A^-1 deviation from orthogonality is 2.26D-15 for 2849 2420. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 373. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2412 71. Error on total polarization charges = 0.00935 SCF Done: E(RAPF) = -1794.20712089 A.U. after 3 cycles NFock= 3 Conv=0.87D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000053 0.000000215 0.000000017 2 9 0.000000164 0.000000867 0.000000398 3 9 -0.000000079 0.000000700 0.000000137 4 8 -0.000000059 0.000000164 -0.000000146 5 7 0.000000498 -0.000000152 0.000000491 6 7 0.000000266 -0.000000306 0.000000427 7 7 0.000000562 -0.000000172 0.000000629 8 7 -0.000000044 -0.000000143 -0.000000174 9 7 -0.000000388 -0.000001672 -0.000000818 10 6 0.000000451 -0.000000457 0.000000501 11 6 0.000000422 0.000000116 0.000000634 12 6 0.000000324 0.000000241 0.000000374 13 6 0.000000075 0.000000220 0.000000254 14 6 -0.000000090 0.000000359 0.000000007 15 6 -0.000000289 0.000000595 -0.000000192 16 6 -0.000000171 0.000000254 -0.000000007 17 6 -0.000000103 -0.000000099 -0.000000174 18 6 -0.000000148 -0.000000181 -0.000000276 19 6 -0.000000606 -0.000001304 -0.000000944 20 6 -0.000000221 -0.000000541 -0.000000422 21 6 -0.000000187 -0.000000786 -0.000000321 22 6 -0.000000205 -0.000001080 -0.000000526 23 6 -0.000000206 -0.000001180 -0.000000558 24 6 -0.000000358 -0.000000905 -0.000000513 25 6 -0.000000275 -0.000000621 -0.000000498 26 6 0.000000175 0.000000492 0.000000280 27 6 0.000000067 0.000000463 0.000000099 28 6 0.000000050 0.000000776 0.000000061 29 6 0.000000115 0.000000954 0.000000443 30 6 0.000000236 0.000000982 0.000000448 31 6 0.000000142 0.000000873 0.000000195 32 1 0.000000511 -0.000000653 0.000000500 33 1 0.000000536 0.000000276 0.000000718 34 1 -0.000000080 -0.000000075 -0.000000108 35 1 0.000000035 0.000000575 0.000000186 36 1 -0.000000135 -0.000000188 -0.000000206 37 1 -0.000000123 -0.000000732 -0.000000277 38 1 -0.000000251 -0.000001215 -0.000000524 39 1 -0.000000429 -0.000000935 -0.000000728 40 1 -0.000000304 -0.000000445 -0.000000486 41 1 -0.000000033 0.000000278 0.000000032 42 1 0.000000156 0.000001127 0.000000439 43 1 0.000000309 0.000001171 0.000000586 44 1 0.000000362 0.000000253 0.000000550 45 1 0.000000252 -0.000000026 0.000000294 46 1 -0.000000312 0.000000437 -0.000000334 47 1 -0.000000320 0.000000696 -0.000000297 48 1 -0.000000239 0.000000785 -0.000000168 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001672 RMS 0.000000498 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000370 RMS 0.000000059 Search for a local minimum. Step number 257 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 257 DE= -1.82D-12 DEPred=-7.67D-12 R= 2.37D-01 Trust test= 2.37D-01 RLast= 5.11D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 ITU= 0 -1 0 0 0 -1 0 -1 0 0 0 -1 0 -1 -1 0 -1 -1 -1 0 ITU= -1 -1 0 -1 0 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 ITU= 0 0 -1 0 -1 0 -1 -1 0 0 -1 -1 -1 0 0 -1 0 -1 -1 -1 ITU= 0 -1 0 0 0 -1 -1 0 -1 -1 0 0 -1 0 0 -1 -1 -1 -1 0 Eigenvalues --- 0.00222 0.00286 0.00302 0.00402 0.00504 Eigenvalues --- 0.00813 0.00948 0.01268 0.01473 0.01637 Eigenvalues --- 0.01795 0.01929 0.02049 0.02068 0.02079 Eigenvalues --- 0.02129 0.02143 0.02154 0.02175 0.02186 Eigenvalues --- 0.02195 0.02202 0.02213 0.02229 0.02234 Eigenvalues --- 0.02255 0.02268 0.02290 0.02305 0.02413 Eigenvalues --- 0.02476 0.02502 0.03123 0.04586 0.04694 Eigenvalues --- 0.04884 0.05088 0.05497 0.05563 0.05582 Eigenvalues --- 0.05801 0.06104 0.06284 0.06627 0.07318 Eigenvalues --- 0.07400 0.08459 0.08638 0.09900 0.12600 Eigenvalues --- 0.15078 0.15507 0.15784 0.15944 0.15959 Eigenvalues --- 0.15994 0.16001 0.16002 0.16011 0.16021 Eigenvalues --- 0.16026 0.16121 0.16191 0.16967 0.18637 Eigenvalues --- 0.19119 0.19349 0.20690 0.21998 0.22062 Eigenvalues --- 0.22355 0.22818 0.23015 0.23409 0.23760 Eigenvalues --- 0.23982 0.24477 0.24678 0.24852 0.24981 Eigenvalues --- 0.25087 0.25173 0.25808 0.26404 0.26583 Eigenvalues --- 0.27226 0.28521 0.29405 0.30088 0.31096 Eigenvalues --- 0.32188 0.33623 0.34445 0.34502 0.34532 Eigenvalues --- 0.34671 0.34741 0.34816 0.34997 0.35354 Eigenvalues --- 0.35415 0.35439 0.35466 0.35496 0.35577 Eigenvalues --- 0.35686 0.35982 0.36126 0.36543 0.37110 Eigenvalues --- 0.39627 0.40892 0.41299 0.42137 0.42340 Eigenvalues --- 0.42872 0.44216 0.45320 0.45568 0.46570 Eigenvalues --- 0.46785 0.46879 0.47225 0.47366 0.47549 Eigenvalues --- 0.47935 0.48504 0.49181 0.51298 0.51475 Eigenvalues --- 0.52637 0.53756 0.54057 0.56218 0.59269 Eigenvalues --- 0.65091 0.67583 1.26679 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 257 256 255 254 253 252 251 250 249 248 RFO step: Lambda=-5.34219931D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.21648126D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002530 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28399 -0.00000 0.00000 -0.00000 -0.00000 3.28399 R2 3.24078 -0.00000 0.00000 -0.00000 -0.00000 3.24078 R3 2.56039 0.00000 0.00000 0.00000 0.00000 2.56039 R4 2.54003 -0.00000 0.00000 -0.00000 -0.00000 2.54003 R5 2.65202 -0.00000 0.00000 -0.00000 -0.00000 2.65202 R6 1.84701 0.00000 0.00000 -0.00000 -0.00000 1.84701 R7 2.55187 -0.00000 0.00000 -0.00000 -0.00000 2.55187 R8 2.54375 0.00000 0.00000 0.00000 0.00000 2.54376 R9 2.73198 -0.00000 0.00000 -0.00000 -0.00000 2.73198 R10 2.49770 -0.00000 0.00000 0.00000 0.00000 2.49770 R11 2.56659 0.00000 0.00000 0.00000 0.00000 2.56659 R12 2.49785 -0.00000 0.00000 -0.00000 -0.00000 2.49785 R13 2.46561 0.00000 0.00000 0.00000 0.00000 2.46561 R14 2.60519 -0.00000 0.00000 0.00000 0.00000 2.60519 R15 2.19787 0.00000 0.00000 0.00000 0.00000 2.19787 R16 2.04441 0.00000 0.00000 0.00000 0.00000 2.04441 R17 2.04293 -0.00000 0.00000 -0.00000 -0.00000 2.04293 R18 2.93706 0.00000 0.00000 0.00000 0.00000 2.93706 R19 2.06209 -0.00000 0.00000 -0.00000 -0.00000 2.06209 R20 2.06233 -0.00000 0.00000 -0.00000 -0.00000 2.06233 R21 2.95973 0.00000 0.00000 0.00000 0.00000 2.95973 R22 2.88182 0.00000 0.00000 0.00000 0.00000 2.88182 R23 2.89967 0.00000 0.00000 0.00000 0.00000 2.89967 R24 2.84265 -0.00000 0.00000 0.00000 0.00000 2.84265 R25 2.06638 -0.00000 0.00000 -0.00000 -0.00000 2.06638 R26 2.06435 0.00000 0.00000 0.00000 0.00000 2.06435 R27 2.06555 -0.00000 0.00000 -0.00000 -0.00000 2.06555 R28 2.06492 0.00000 0.00000 0.00000 0.00000 2.06492 R29 2.59246 0.00000 0.00000 0.00000 0.00000 2.59246 R30 2.04197 -0.00000 0.00000 -0.00000 -0.00000 2.04197 R31 2.77702 -0.00000 0.00000 -0.00000 -0.00000 2.77702 R32 2.70086 -0.00000 0.00000 -0.00000 -0.00000 2.70086 R33 2.65142 0.00000 0.00000 0.00000 0.00000 2.65142 R34 2.65026 0.00000 0.00000 -0.00000 -0.00000 2.65026 R35 2.61765 -0.00000 0.00000 -0.00000 -0.00000 2.61765 R36 2.05050 -0.00000 0.00000 -0.00000 -0.00000 2.05050 R37 2.65080 -0.00000 0.00000 0.00000 0.00000 2.65080 R38 2.04971 -0.00000 0.00000 -0.00000 -0.00000 2.04971 R39 2.64891 -0.00000 0.00000 -0.00000 -0.00000 2.64891 R40 2.61958 -0.00000 0.00000 0.00000 0.00000 2.61958 R41 2.04993 -0.00000 0.00000 -0.00000 -0.00000 2.04993 R42 2.04882 0.00000 0.00000 -0.00000 -0.00000 2.04882 R43 2.63789 0.00000 0.00000 0.00000 0.00000 2.63789 R44 2.63943 0.00000 0.00000 0.00000 0.00000 2.63943 R45 2.62049 0.00000 0.00000 0.00000 0.00000 2.62049 R46 2.04610 0.00000 0.00000 0.00000 0.00000 2.04610 R47 2.61997 -0.00000 0.00000 -0.00000 -0.00000 2.61997 R48 2.62934 -0.00000 0.00000 -0.00000 -0.00000 2.62934 R49 2.04877 -0.00000 0.00000 -0.00000 -0.00000 2.04877 R50 2.61846 -0.00000 0.00000 -0.00000 -0.00000 2.61846 R51 2.04931 -0.00000 0.00000 -0.00000 -0.00000 2.04931 A1 1.56409 -0.00000 0.00000 0.00000 0.00000 1.56409 A2 1.85758 0.00000 0.00000 -0.00000 -0.00000 1.85758 A3 1.91338 0.00000 0.00000 0.00000 0.00000 1.91338 A4 2.11061 -0.00000 0.00000 -0.00000 -0.00000 2.11061 A5 2.25878 -0.00000 0.00000 -0.00000 -0.00000 2.25878 A6 1.78733 -0.00000 0.00000 -0.00000 -0.00000 1.78733 A7 1.78476 -0.00000 0.00000 0.00000 0.00000 1.78476 A8 1.96107 -0.00000 0.00000 -0.00000 -0.00000 1.96107 A9 2.01072 0.00000 0.00000 0.00000 0.00000 2.01072 A10 2.12132 -0.00000 0.00000 -0.00000 -0.00000 2.12132 A11 2.15113 -0.00000 0.00000 0.00000 0.00000 2.15113 A12 1.92858 -0.00000 0.00000 -0.00000 -0.00000 1.92858 A13 2.14607 0.00000 0.00000 0.00000 0.00000 2.14607 A14 2.20848 0.00000 0.00000 0.00000 0.00000 2.20848 A15 1.96939 -0.00000 0.00000 -0.00000 -0.00000 1.96939 A16 1.89858 0.00000 0.00000 0.00000 0.00000 1.89858 A17 1.85784 0.00000 0.00000 -0.00000 -0.00000 1.85784 A18 1.92835 0.00000 0.00000 0.00000 0.00000 1.92835 A19 1.91199 0.00000 0.00000 -0.00000 -0.00000 1.91199 A20 1.89515 -0.00000 0.00000 -0.00000 -0.00000 1.89515 A21 1.91794 -0.00000 0.00000 -0.00000 -0.00000 1.91794 A22 1.92584 -0.00000 0.00000 0.00000 0.00000 1.92584 A23 1.87165 -0.00000 0.00000 -0.00000 -0.00000 1.87164 A24 1.90699 0.00000 0.00000 0.00000 0.00000 1.90700 A25 1.91502 0.00000 0.00000 0.00000 0.00000 1.91502 A26 1.92622 0.00000 0.00000 0.00000 0.00000 1.92623 A27 1.94689 -0.00000 0.00000 -0.00000 -0.00000 1.94689 A28 1.92833 0.00000 0.00000 0.00000 0.00000 1.92833 A29 1.88421 0.00000 0.00000 -0.00000 -0.00000 1.88421 A30 1.91082 -0.00000 0.00000 -0.00000 -0.00000 1.91082 A31 1.90224 0.00000 0.00000 0.00000 0.00000 1.90224 A32 1.89015 -0.00000 0.00000 -0.00000 -0.00000 1.89015 A33 1.92431 -0.00000 0.00000 -0.00000 -0.00000 1.92431 A34 1.92629 0.00000 0.00000 0.00000 0.00000 1.92629 A35 1.93096 0.00000 0.00000 0.00000 0.00000 1.93096 A36 1.89643 0.00000 0.00000 -0.00000 -0.00000 1.89643 A37 1.89567 0.00000 0.00000 -0.00000 -0.00000 1.89567 A38 1.88930 -0.00000 0.00000 -0.00000 -0.00000 1.88930 A39 1.98177 0.00000 0.00000 0.00000 0.00000 1.98177 A40 2.14274 0.00000 0.00000 -0.00000 -0.00000 2.14274 A41 2.15838 -0.00000 0.00000 -0.00000 -0.00000 2.15838 A42 1.92822 0.00000 0.00000 0.00000 0.00000 1.92822 A43 2.10590 -0.00000 0.00000 -0.00000 -0.00000 2.10590 A44 2.24879 0.00000 0.00000 0.00000 0.00000 2.24880 A45 1.98955 0.00000 0.00000 -0.00000 -0.00000 1.98955 A46 2.08860 -0.00000 0.00000 -0.00000 -0.00000 2.08860 A47 2.20493 0.00000 0.00000 0.00000 0.00000 2.20493 A48 2.11548 0.00000 0.00000 0.00000 0.00000 2.11548 A49 2.09345 0.00000 0.00000 0.00000 0.00000 2.09345 A50 2.07426 -0.00000 0.00000 -0.00000 -0.00000 2.07426 A51 2.10897 -0.00000 0.00000 0.00000 0.00000 2.10897 A52 2.09847 0.00000 0.00000 0.00000 0.00000 2.09847 A53 2.07560 0.00000 0.00000 -0.00000 -0.00000 2.07560 A54 2.09063 0.00000 0.00000 0.00000 0.00000 2.09063 A55 2.09951 -0.00000 0.00000 -0.00000 -0.00000 2.09951 A56 2.09301 0.00000 0.00000 0.00000 0.00000 2.09301 A57 2.09417 -0.00000 0.00000 0.00000 0.00000 2.09417 A58 2.09597 -0.00000 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0.00000 0.00000 0.00000 0.00106 D121 3.13881 0.00000 0.00000 0.00000 0.00000 3.13882 D122 -0.00061 0.00000 0.00000 0.00000 0.00000 -0.00061 D123 -0.00349 0.00000 0.00000 0.00000 0.00000 -0.00349 D124 3.14026 0.00000 0.00000 0.00000 0.00000 3.14026 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000163 0.000006 NO RMS Displacement 0.000025 0.000004 NO Predicted change in Energy=-1.358493D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965007 7.977804 6.696179 2 9 0 -2.000554 10.814039 2.790447 3 9 0 2.384588 9.355869 -0.047433 4 8 0 1.084284 8.430106 4.473322 5 7 0 1.112238 11.209729 5.093613 6 7 0 2.117116 10.937273 5.953584 7 7 0 2.694606 12.634664 4.573013 8 7 0 -0.488046 7.380432 6.491700 9 7 0 3.764727 4.202476 11.976114 10 6 0 3.038862 11.816492 5.600992 11 6 0 1.474423 12.219242 4.280174 12 6 0 -0.110565 10.438700 5.111385 13 6 0 -0.053999 9.196426 4.179094 14 6 0 -1.351654 8.342119 4.377333 15 6 0 -1.365911 7.116381 3.454370 16 6 0 -1.473553 7.894173 5.808173 17 6 0 -2.183213 7.277917 8.052647 18 6 0 -0.863216 7.031635 7.771603 19 6 0 2.980870 4.684911 11.265099 20 6 0 0.124510 6.436285 8.682370 21 6 0 -0.109852 6.366545 10.063972 22 6 0 0.820451 5.791086 10.913778 23 6 0 2.016713 5.277025 10.391877 24 6 0 2.266437 5.348613 9.014415 25 6 0 1.326454 5.923456 8.173226 26 6 0 0.067772 9.647529 2.727445 27 6 0 1.184454 9.289980 1.969984 28 6 0 1.297010 9.716445 0.655298 29 6 0 0.330565 10.498859 0.042114 30 6 0 -0.788110 10.862857 0.785098 31 6 0 -0.898399 10.436321 2.098822 32 1 0 3.991824 11.872380 6.110061 33 1 0 0.826383 12.616670 3.511535 34 1 0 0.907644 7.989444 5.327672 35 1 0 -2.211413 8.975233 4.141370 36 1 0 -2.733407 7.070019 8.959112 37 1 0 -1.019853 6.780920 10.485375 38 1 0 0.631551 5.744485 11.980847 39 1 0 3.191783 4.951563 8.610893 40 1 0 1.515278 5.972391 7.106726 41 1 0 1.959303 8.679496 2.416376 42 1 0 0.452553 10.813418 -0.988216 43 1 0 -1.576566 11.472915 0.358253 44 1 0 -0.940307 11.089425 4.830625 45 1 0 -0.256490 10.114574 6.143209 46 1 0 -0.483930 6.497378 3.634077 47 1 0 -2.259257 6.513444 3.636412 48 1 0 -1.368452 7.423871 2.405821 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.922311 0.000000 3 F 8.717427 5.423034 0.000000 4 O 4.641383 4.246344 4.794273 0.000000 5 N 5.444032 3.892379 5.611241 2.848130 0.000000 6 N 5.927722 5.193825 6.211649 3.089305 1.350393 7 N 7.630557 5.341979 5.674075 4.503486 2.192111 8 N 2.556170 5.270352 7.410441 2.765481 4.379392 9 N 9.349873 12.701484 13.154008 9.019396 10.173795 10 C 7.209813 5.856602 6.195760 4.069352 2.082660 11 C 6.598138 4.033527 5.268347 3.814062 1.346097 12 C 4.088450 3.016569 5.831956 2.422651 1.445700 13 C 4.036673 2.886882 4.882177 1.403391 2.499969 14 C 2.848277 3.008267 5.879264 2.439416 3.847988 15 C 3.715977 3.810019 5.598587 2.961013 5.058047 16 C 1.737810 4.232023 7.163095 2.934550 4.264953 17 C 1.714948 6.342575 9.528587 4.981530 5.922416 18 C 2.543481 6.357046 8.779956 4.077638 5.341396 19 C 8.189727 11.584495 12.253440 7.984469 9.173455 20 C 3.983259 7.641687 9.478469 4.755268 6.053144 21 C 4.700010 8.732646 10.835073 6.077796 7.046588 22 C 6.074502 9.958746 11.631954 6.965163 7.957458 23 C 6.765347 10.226372 11.213897 6.770571 8.005413 24 C 6.297212 9.317503 9.909044 5.613787 7.145456 25 C 4.981832 7.997567 8.971083 4.475625 6.121648 26 C 5.266553 2.375434 3.626658 2.358708 3.021610 27 C 6.424699 3.624940 2.348326 2.648796 3.667112 28 C 7.594729 4.078909 1.344125 4.034505 4.686435 29 C 7.841754 3.617567 2.352329 4.948074 5.160813 30 C 6.928441 2.343892 3.609727 4.798660 4.721753 31 C 5.608108 1.354903 4.068389 3.687030 3.689119 32 H 7.994296 6.931704 6.843301 4.793950 3.124786 33 H 6.784959 3.429434 5.072187 4.303355 2.136391 34 H 4.107356 4.782621 5.739358 0.977393 3.235255 35 H 2.844261 2.291432 6.230102 3.356929 4.116600 36 H 2.449199 7.253081 10.608338 6.045404 6.846040 37 H 4.424269 8.742982 11.364885 6.579664 7.295975 38 H 6.771312 10.820897 12.680487 7.986267 8.805336 39 H 7.122523 9.757386 9.747620 5.801836 7.473982 40 H 4.925768 7.377865 7.961509 3.627800 5.625369 41 H 6.561853 4.514052 2.590116 2.249196 3.779841 42 H 8.875267 4.505112 2.596590 5.992300 6.130326 43 H 7.369727 2.555279 4.509679 5.768241 5.451841 44 H 4.154743 2.315661 6.152690 3.361341 2.072819 45 H 3.493941 3.843439 6.773107 2.724634 2.043143 46 H 4.209974 4.652465 5.472923 2.626607 5.185003 47 H 3.464767 4.390638 6.573841 3.943764 5.962005 48 H 4.611182 3.469975 4.882251 3.361991 5.264102 6 7 8 9 10 6 N 0.000000 7 N 2.262876 0.000000 8 N 4.441572 6.435650 0.000000 9 N 9.183844 11.271773 7.633103 0.000000 10 C 1.321727 1.358182 5.736817 9.957022 0.000000 11 C 2.203814 1.321808 5.670645 11.346432 2.086681 12 C 2.433194 3.602927 3.376502 10.051511 3.472307 13 C 3.300470 4.419444 2.972269 10.015774 4.295618 14 C 4.609963 5.902241 2.478146 10.052635 5.731076 15 C 5.742540 6.941946 3.172656 10.365057 6.789776 16 C 4.708982 6.432063 1.304747 8.894476 5.982424 17 C 6.024099 8.037145 2.306654 7.760794 7.340254 18 C 5.238471 7.367700 1.378609 6.862937 6.544663 19 C 8.249260 10.395409 6.487260 1.163064 9.107410 20 C 5.628112 7.868425 2.462858 5.393499 6.850910 21 C 6.538060 8.792322 3.732575 4.832375 7.715861 22 C 7.264165 9.515898 4.877802 3.510128 8.333819 23 C 7.193534 9.404975 5.090139 2.592299 8.170801 24 C 6.373704 8.543764 4.252006 3.511433 7.354015 25 C 5.539884 7.737808 2.871013 4.834140 6.654066 26 C 4.033759 4.385128 4.429253 11.351385 4.667873 27 C 4.410499 4.499248 5.185513 11.517948 4.796490 28 C 5.498620 5.081118 6.535057 12.831771 5.648374 29 C 6.191078 5.538899 7.210539 13.923299 6.322354 30 C 5.929513 5.442142 6.691983 13.795936 6.224787 31 C 4.919703 4.885081 5.366958 12.576425 5.447210 32 H 2.100819 2.150900 6.355508 9.658653 1.081856 33 H 3.232641 2.148794 6.166628 12.291526 3.146614 34 H 3.247196 5.033965 1.916718 8.167364 4.388973 35 H 5.086244 6.135696 3.322264 10.948820 6.145619 36 H 6.893216 8.925607 3.350541 7.716920 8.192988 37 H 6.903113 9.111506 4.073287 5.635857 8.104773 38 H 8.093198 10.325055 5.836142 3.492077 9.130551 39 H 6.636635 8.693774 4.891986 3.494868 7.497342 40 H 5.132446 7.224707 2.524706 5.648323 6.224311 41 H 4.199322 4.564549 4.928017 10.709428 4.598692 42 H 7.139656 6.266658 8.283675 14.924775 7.149323 43 H 6.725914 6.112019 7.453353 14.709296 6.993321 44 H 3.260678 3.958121 4.089052 10.982961 4.117752 45 H 2.519285 4.186328 2.765971 9.227452 3.748316 46 H 5.644309 6.975025 2.990955 9.638840 6.676211 47 H 6.640194 7.930151 3.470090 10.544173 7.749319 48 H 6.089318 6.953957 4.179882 11.327728 6.994901 11 12 13 14 15 11 C 0.000000 12 C 2.524565 0.000000 13 C 3.388762 1.554224 0.000000 14 C 4.798774 2.544560 1.566221 0.000000 15 C 5.898190 3.919107 2.563772 1.534438 0.000000 16 C 5.452666 2.969490 2.522875 1.504267 2.481318 17 C 7.212942 4.789304 4.818572 3.915603 4.673139 18 C 6.675769 4.387634 4.271683 3.671105 4.347228 19 C 10.383867 8.973921 8.931723 8.921169 9.263587 20 C 7.392171 5.369033 5.284859 4.934025 5.478674 21 C 8.379517 6.411752 6.530171 6.146773 6.769548 22 C 9.260322 7.492320 7.597169 7.345129 7.885389 23 C 9.265061 7.684516 7.632052 7.544232 7.934380 24 C 8.381280 6.840524 6.600789 6.599560 6.872631 25 C 7.403692 5.641570 5.345191 5.237460 5.562329 26 C 3.317128 2.518119 1.524994 2.537912 2.998430 27 C 3.741876 3.586785 2.534301 3.622929 3.665010 28 C 4.408536 4.728596 3.809564 4.770507 4.656853 29 C 4.714794 5.088784 4.354173 5.125965 5.095359 30 C 4.378858 4.399515 3.851639 4.424461 4.636265 31 C 3.683394 3.113876 2.564738 3.127737 3.616363 32 H 3.131471 4.458967 5.220924 6.634595 7.640521 33 H 1.081069 2.860235 3.594270 4.874960 5.921368 34 H 4.394278 2.661275 1.923745 2.476278 3.072549 35 H 4.912051 2.737924 2.169051 1.093480 2.154571 36 H 8.130977 5.747374 5.877874 4.951785 5.672246 37 H 8.619818 6.563987 6.821783 6.313129 7.047505 38 H 10.096201 8.353197 8.558810 8.276124 8.864128 39 H 8.632706 7.297995 6.942248 7.075431 7.214482 40 H 6.856691 5.154868 4.629046 4.613512 4.790582 41 H 4.029721 3.826516 2.725394 3.862850 3.818089 42 H 5.547656 6.136990 5.438046 6.176698 6.058999 43 H 5.024640 5.080455 4.701004 5.099556 5.348804 44 H 2.722206 1.091211 2.189402 2.814671 4.226145 45 H 3.300998 1.091336 2.177555 2.731171 4.177300 46 H 6.082131 4.225620 2.786888 2.169895 1.092406 47 H 6.849155 4.711693 3.515118 2.171810 1.093040 48 H 5.881387 4.241644 2.830941 2.174930 1.092708 16 17 18 19 20 16 C 0.000000 17 C 2.433321 0.000000 18 C 2.229695 1.371871 0.000000 19 C 7.740755 6.611451 5.699879 0.000000 20 C 3.597256 2.535839 1.469537 4.230437 0.000000 21 C 4.722833 3.029002 2.502969 3.717951 1.403073 22 C 5.979350 4.406669 3.774514 2.452439 2.424829 23 C 6.327856 5.207201 4.270654 1.429236 2.801202 24 C 5.545033 4.944350 3.764555 2.452854 2.425106 25 C 4.161398 3.763889 2.486768 3.718974 1.402459 26 C 3.865337 6.248181 5.757879 10.295885 6.765829 27 C 4.872881 7.237980 6.553767 10.527722 7.370426 28 C 6.127709 8.531069 7.906743 11.862529 8.750319 29 C 6.579261 8.992340 8.555218 12.914391 9.549921 30 C 5.874879 8.222857 7.968385 12.735880 9.099138 31 C 4.533498 6.861071 6.616160 11.495568 7.771083 32 H 6.766655 7.938123 7.054427 8.902592 7.150106 33 H 5.732908 7.627689 7.224648 11.299220 8.088715 34 H 2.431061 4.181525 3.166409 7.104312 3.778836 35 H 2.119283 4.263773 4.332874 9.803784 5.702935 36 H 3.492116 1.080562 2.215686 6.607517 2.940390 37 H 4.829222 2.742002 2.729826 4.583340 2.163138 38 H 6.866915 5.070017 4.648529 2.674750 3.408171 39 H 6.187047 5.883379 4.634019 2.675892 3.408471 40 H 3.783199 4.034600 2.687247 4.593216 2.152228 41 H 4.889327 7.133891 6.273796 9.762183 6.903705 42 H 7.643480 10.059037 9.631592 13.931788 10.620129 43 H 6.520708 8.784629 8.671309 13.631086 9.876853 44 H 3.383724 5.143329 5.012081 9.889180 6.133636 45 H 2.554148 3.924899 3.538968 8.136061 4.485790 46 H 2.767144 4.797975 4.189083 8.574519 5.085193 47 H 2.690778 4.482559 4.395141 9.433945 5.581217 48 H 3.436310 5.707169 5.403770 10.242329 6.526816 21 22 23 24 25 21 C 0.000000 22 C 1.385203 0.000000 23 C 2.411816 1.402741 0.000000 24 C 2.790073 2.427805 1.401745 0.000000 25 C 2.415414 2.790015 2.411793 1.386223 0.000000 26 C 8.038721 9.080458 9.035662 7.927218 6.716362 27 C 8.702548 9.610733 9.366149 8.144266 7.059309 28 C 10.085843 10.994178 10.725082 9.481169 8.420621 29 C 10.849314 11.857326 11.714445 10.524961 9.383021 30 C 10.333168 11.441175 11.461185 10.366234 9.135288 31 C 8.979337 10.111187 10.192692 9.150213 7.887604 32 H 7.922839 8.373495 8.107633 7.346547 6.837436 33 H 9.103572 10.068854 10.130467 9.229306 8.171936 34 H 5.108976 6.003745 5.850933 4.734171 3.541311 35 H 6.804338 8.074435 8.403727 7.546528 6.171361 36 H 2.932342 4.252799 5.275536 5.288170 4.291235 37 H 1.085076 2.133078 3.389864 3.874911 3.403885 38 H 2.147335 1.084662 2.159171 3.410174 3.874649 39 H 3.874843 3.410468 2.158383 1.084778 2.148391 40 H 3.397309 3.874183 3.395171 2.143039 1.084191 41 H 8.253294 9.046863 8.671143 7.397515 6.413858 42 H 11.926518 12.923491 12.751657 11.541529 10.421490 43 H 11.064684 12.224891 12.327786 11.278514 10.014879 44 H 7.098110 8.256961 8.570617 7.793858 6.557318 45 H 5.426012 6.527685 6.827921 6.109285 4.918551 46 H 6.442096 7.429287 7.308238 6.150790 4.920442 47 H 6.779015 7.935141 8.090053 7.124721 5.812752 48 H 7.832578 8.935469 8.935624 7.822572 6.540391 26 27 28 29 30 26 C 0.000000 27 C 1.395910 0.000000 28 C 2.410304 1.386701 0.000000 29 C 2.829280 2.430473 1.386428 0.000000 30 C 2.445868 2.787276 2.383030 1.391386 0.000000 31 C 1.396728 2.380961 2.724299 2.396730 1.385629 32 H 5.638283 5.629419 6.454806 7.218820 7.226489 33 H 3.163239 3.683947 4.097668 4.094856 3.621589 34 H 3.196218 3.611383 4.996520 5.879397 5.636228 35 H 2.765113 4.043005 5.001112 5.058358 4.105299 36 H 7.302317 8.314190 9.602143 10.032832 9.218693 37 H 8.341813 9.146924 10.517393 11.167291 10.526694 38 H 10.058680 10.634548 12.020289 12.854105 12.391851 39 H 8.150246 8.182476 9.464975 10.601087 10.584235 40 H 5.897458 6.123884 7.462339 8.473559 8.317766 41 H 2.147496 1.082750 2.148322 3.405875 3.869937 42 H 3.913246 3.406977 2.148860 1.084163 2.164793 43 H 3.413056 3.871190 3.380956 2.164689 1.084449 44 H 2.742016 3.991977 4.931938 4.989361 4.054724 45 H 3.462762 4.491334 5.717432 6.141309 5.436166 46 H 3.324126 3.653948 4.733631 5.438515 5.221745 47 H 4.007964 4.727078 5.638553 5.959000 5.404781 48 H 2.666615 3.192122 3.927456 4.234302 3.845798 31 32 33 34 35 31 C 0.000000 32 H 6.485876 0.000000 33 H 3.118421 4.162490 0.000000 34 H 4.435592 5.020108 4.971536 0.000000 35 H 2.833864 7.123858 4.783822 3.479599 0.000000 36 H 7.858932 8.741195 8.550644 5.223978 5.207010 37 H 9.149370 8.377543 9.278954 5.637169 6.817714 38 H 11.045746 9.127357 10.908443 7.027148 8.943018 39 H 9.445594 7.402157 9.505390 5.022505 8.084620 40 H 7.129630 6.475839 7.585935 2.757309 5.630153 41 H 3.369531 5.288569 4.240781 3.171404 4.523044 42 H 3.390734 8.002086 4.862019 6.933425 6.065335 43 H 2.136356 8.015600 4.126200 6.557514 4.577490 44 H 2.809101 5.155181 2.682101 3.643057 2.561364 45 H 4.107631 4.597734 3.789301 2.556655 3.021122 46 H 4.247831 7.419806 6.259207 2.651604 3.062893 47 H 4.427762 8.597275 6.840039 3.881778 2.513499 48 H 3.064319 7.889435 5.745003 3.746692 2.475770 36 37 38 39 40 36 H 0.000000 37 H 2.312861 0.000000 38 H 4.712841 2.457188 0.000000 39 H 6.302142 4.959648 4.305822 0.000000 40 H 4.763134 4.300683 4.958827 2.472909 0.000000 41 H 8.210927 8.808445 10.092389 7.334067 5.433688 42 H 11.095616 12.250400 13.925614 11.576166 9.491734 43 H 9.731317 11.175121 13.144405 11.548647 9.238893 44 H 6.034503 7.109552 9.064480 8.308908 6.115110 45 H 4.830500 5.527239 7.346040 6.681073 4.607082 46 H 5.808964 6.878074 8.454568 6.377234 4.041254 47 H 5.372684 6.965340 8.864405 7.543127 5.155864 48 H 6.703278 8.112589 9.924791 8.087705 5.702736 41 42 43 44 45 41 H 0.000000 42 H 4.291290 0.000000 43 H 4.953930 2.522942 0.000000 44 H 4.477063 5.989587 4.533652 0.000000 45 H 4.567107 7.200580 6.087151 1.772235 0.000000 46 H 3.494827 6.393027 6.056471 4.767275 4.408127 47 H 4.896581 6.872472 5.984040 4.909722 4.823198 48 H 3.556776 5.130748 4.542092 4.415797 4.737553 46 47 48 46 H 0.000000 47 H 1.775401 0.000000 48 H 1.774650 1.771091 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2295883 0.0722157 0.0655256 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2352016694 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-53453.chk" B after Tr= -0.000015 -0.000008 0.000012 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40649283. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 2655. Iteration 1 A*A^-1 deviation from orthogonality is 2.46D-15 for 1350 735. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 2929. Iteration 1 A^-1*A deviation from orthogonality is 2.06D-15 for 2949 2785. Error on total polarization charges = 0.00935 SCF Done: E(RAPF) = -1794.20712089 A.U. after 4 cycles NFock= 4 Conv=0.27D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000111 0.000000288 -0.000000085 2 9 0.000000330 0.000000755 0.000000554 3 9 0.000000024 0.000000691 0.000000043 4 8 0.000000012 -0.000000057 0.000000060 5 7 0.000000272 0.000000059 0.000000414 6 7 0.000000460 -0.000000366 0.000000261 7 7 0.000000593 -0.000000151 0.000000731 8 7 -0.000000354 0.000000070 -0.000000273 9 7 -0.000000524 -0.000001614 -0.000000935 10 6 0.000000494 -0.000000375 0.000000594 11 6 0.000000546 -0.000000057 0.000000676 12 6 0.000000137 -0.000000031 0.000000386 13 6 -0.000000002 0.000000429 -0.000000013 14 6 -0.000000039 0.000000557 0.000000040 15 6 -0.000000174 0.000000572 -0.000000213 16 6 0.000000250 0.000000070 -0.000000073 17 6 -0.000000171 -0.000000129 -0.000000066 18 6 -0.000000153 -0.000000269 -0.000000301 19 6 -0.000000201 -0.000001519 -0.000000583 20 6 -0.000000193 -0.000000586 -0.000000226 21 6 -0.000000206 -0.000000723 -0.000000388 22 6 -0.000000220 -0.000001049 -0.000000517 23 6 -0.000000442 -0.000001071 -0.000000658 24 6 -0.000000366 -0.000000909 -0.000000679 25 6 -0.000000261 -0.000000670 -0.000000518 26 6 -0.000000027 0.000000568 0.000000190 27 6 -0.000000032 0.000000555 0.000000123 28 6 0.000000042 0.000000657 0.000000354 29 6 0.000000126 0.000001009 0.000000263 30 6 0.000000221 0.000001002 0.000000400 31 6 0.000000269 0.000000665 0.000000584 32 1 0.000000480 -0.000000605 0.000000498 33 1 0.000000509 0.000000281 0.000000681 34 1 -0.000000067 -0.000000041 -0.000000102 35 1 -0.000000009 0.000000601 0.000000102 36 1 -0.000000064 -0.000000203 -0.000000147 37 1 -0.000000117 -0.000000676 -0.000000287 38 1 -0.000000208 -0.000001208 -0.000000487 39 1 -0.000000417 -0.000000992 -0.000000710 40 1 -0.000000351 -0.000000454 -0.000000500 41 1 -0.000000063 0.000000346 -0.000000074 42 1 0.000000155 0.000001140 0.000000385 43 1 0.000000260 0.000001194 0.000000581 44 1 0.000000330 0.000000344 0.000000390 45 1 0.000000238 -0.000000054 0.000000297 46 1 -0.000000383 0.000000453 -0.000000357 47 1 -0.000000358 0.000000702 -0.000000277 48 1 -0.000000233 0.000000800 -0.000000135 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001614 RMS 0.000000501 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000382 RMS 0.000000061 Search for a local minimum. Step number 258 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 258 DE= 3.64D-11 DEPred=-1.36D-11 R=-2.68D+00 Trust test=-2.68D+00 RLast= 7.42D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 ITU= -1 0 -1 0 0 0 -1 0 -1 0 0 0 -1 0 -1 -1 0 -1 -1 -1 ITU= 0 -1 -1 0 -1 0 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 ITU= -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 -1 -1 0 0 -1 0 -1 -1 ITU= -1 0 -1 0 0 0 -1 -1 0 -1 -1 0 0 -1 0 0 -1 -1 -1 -1 Eigenvalues --- 0.00222 0.00286 0.00302 0.00402 0.00504 Eigenvalues --- 0.00813 0.00948 0.01268 0.01473 0.01637 Eigenvalues --- 0.01795 0.01929 0.02049 0.02068 0.02079 Eigenvalues --- 0.02129 0.02143 0.02154 0.02175 0.02186 Eigenvalues --- 0.02195 0.02202 0.02213 0.02229 0.02234 Eigenvalues --- 0.02255 0.02268 0.02290 0.02305 0.02413 Eigenvalues --- 0.02476 0.02502 0.03123 0.04586 0.04694 Eigenvalues --- 0.04884 0.05088 0.05497 0.05563 0.05582 Eigenvalues --- 0.05801 0.06104 0.06284 0.06627 0.07318 Eigenvalues --- 0.07400 0.08459 0.08638 0.09900 0.12600 Eigenvalues --- 0.15078 0.15507 0.15784 0.15944 0.15959 Eigenvalues --- 0.15994 0.16001 0.16002 0.16011 0.16021 Eigenvalues --- 0.16026 0.16121 0.16191 0.16967 0.18637 Eigenvalues --- 0.19119 0.19349 0.20690 0.21998 0.22062 Eigenvalues --- 0.22355 0.22818 0.23015 0.23409 0.23760 Eigenvalues --- 0.23982 0.24477 0.24678 0.24852 0.24981 Eigenvalues --- 0.25087 0.25173 0.25808 0.26404 0.26583 Eigenvalues --- 0.27226 0.28521 0.29405 0.30088 0.31096 Eigenvalues --- 0.32188 0.33623 0.34445 0.34502 0.34532 Eigenvalues --- 0.34671 0.34741 0.34816 0.34997 0.35354 Eigenvalues --- 0.35415 0.35439 0.35466 0.35496 0.35577 Eigenvalues --- 0.35686 0.35982 0.36126 0.36543 0.37110 Eigenvalues --- 0.39627 0.40892 0.41299 0.42137 0.42340 Eigenvalues --- 0.42872 0.44216 0.45320 0.45568 0.46570 Eigenvalues --- 0.46785 0.46879 0.47225 0.47366 0.47549 Eigenvalues --- 0.47935 0.48504 0.49181 0.51298 0.51475 Eigenvalues --- 0.52637 0.53756 0.54057 0.56218 0.59269 Eigenvalues --- 0.65091 0.67583 1.26679 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 258 257 256 255 254 253 252 251 250 249 RFO step: Lambda=-4.57241878D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.21648121D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002069 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28399 0.00000 0.00000 0.00000 0.00000 3.28399 R2 3.24078 0.00000 0.00000 0.00000 0.00000 3.24078 R3 2.56039 -0.00000 0.00000 -0.00000 -0.00000 2.56039 R4 2.54003 0.00000 0.00000 0.00000 0.00000 2.54003 R5 2.65202 0.00000 0.00000 0.00000 0.00000 2.65202 R6 1.84701 -0.00000 0.00000 0.00000 0.00000 1.84701 R7 2.55187 0.00000 0.00000 0.00000 0.00000 2.55187 R8 2.54376 -0.00000 0.00000 -0.00000 -0.00000 2.54375 R9 2.73198 0.00000 0.00000 0.00000 0.00000 2.73198 R10 2.49770 -0.00000 0.00000 -0.00000 -0.00000 2.49770 R11 2.56659 -0.00000 0.00000 -0.00000 -0.00000 2.56659 R12 2.49785 0.00000 0.00000 0.00000 0.00000 2.49785 R13 2.46561 -0.00000 0.00000 -0.00000 -0.00000 2.46561 R14 2.60519 0.00000 0.00000 -0.00000 -0.00000 2.60519 R15 2.19787 -0.00000 0.00000 -0.00000 -0.00000 2.19787 R16 2.04441 -0.00000 0.00000 -0.00000 -0.00000 2.04441 R17 2.04293 0.00000 0.00000 0.00000 0.00000 2.04293 R18 2.93706 -0.00000 0.00000 -0.00000 -0.00000 2.93706 R19 2.06209 0.00000 0.00000 0.00000 0.00000 2.06209 R20 2.06233 0.00000 0.00000 -0.00000 -0.00000 2.06233 R21 2.95973 -0.00000 0.00000 -0.00000 -0.00000 2.95973 R22 2.88182 -0.00000 0.00000 -0.00000 -0.00000 2.88182 R23 2.89967 -0.00000 0.00000 -0.00000 -0.00000 2.89967 R24 2.84265 -0.00000 0.00000 -0.00000 -0.00000 2.84265 R25 2.06638 0.00000 0.00000 0.00000 0.00000 2.06638 R26 2.06435 -0.00000 0.00000 -0.00000 -0.00000 2.06435 R27 2.06555 0.00000 0.00000 0.00000 0.00000 2.06555 R28 2.06492 -0.00000 0.00000 -0.00000 -0.00000 2.06492 R29 2.59246 0.00000 0.00000 -0.00000 -0.00000 2.59246 R30 2.04197 0.00000 0.00000 0.00000 0.00000 2.04197 R31 2.77702 0.00000 0.00000 0.00000 0.00000 2.77702 R32 2.70086 0.00000 0.00000 0.00000 0.00000 2.70086 R33 2.65142 -0.00000 0.00000 -0.00000 -0.00000 2.65142 R34 2.65026 0.00000 0.00000 0.00000 0.00000 2.65026 R35 2.61765 0.00000 0.00000 0.00000 0.00000 2.61765 R36 2.05050 0.00000 0.00000 0.00000 0.00000 2.05050 R37 2.65080 0.00000 0.00000 -0.00000 -0.00000 2.65080 R38 2.04971 0.00000 0.00000 0.00000 0.00000 2.04971 R39 2.64891 0.00000 0.00000 0.00000 0.00000 2.64891 R40 2.61958 0.00000 0.00000 -0.00000 -0.00000 2.61958 R41 2.04993 0.00000 0.00000 0.00000 0.00000 2.04993 R42 2.04882 0.00000 0.00000 0.00000 0.00000 2.04882 R43 2.63789 -0.00000 0.00000 -0.00000 -0.00000 2.63789 R44 2.63943 -0.00000 0.00000 -0.00000 -0.00000 2.63943 R45 2.62049 -0.00000 0.00000 -0.00000 -0.00000 2.62049 R46 2.04610 -0.00000 0.00000 -0.00000 -0.00000 2.04610 R47 2.61997 0.00000 0.00000 0.00000 0.00000 2.61997 R48 2.62934 0.00000 0.00000 -0.00000 -0.00000 2.62934 R49 2.04877 0.00000 0.00000 0.00000 0.00000 2.04877 R50 2.61846 0.00000 0.00000 0.00000 0.00000 2.61846 R51 2.04931 0.00000 0.00000 0.00000 0.00000 2.04931 A1 1.56409 0.00000 0.00000 -0.00000 -0.00000 1.56409 A2 1.85758 0.00000 0.00000 0.00000 0.00000 1.85758 A3 1.91338 -0.00000 0.00000 -0.00000 -0.00000 1.91338 A4 2.11061 0.00000 0.00000 0.00000 0.00000 2.11061 A5 2.25878 0.00000 0.00000 0.00000 0.00000 2.25878 A6 1.78733 0.00000 0.00000 0.00000 0.00000 1.78734 A7 1.78476 0.00000 0.00000 -0.00000 -0.00000 1.78476 A8 1.96107 0.00000 0.00000 0.00000 0.00000 1.96107 A9 2.01072 -0.00000 0.00000 -0.00000 -0.00000 2.01072 A10 2.12132 0.00000 0.00000 0.00000 0.00000 2.12132 A11 2.15113 -0.00000 0.00000 -0.00000 -0.00000 2.15113 A12 1.92858 0.00000 0.00000 0.00000 0.00000 1.92858 A13 2.14607 -0.00000 0.00000 -0.00000 -0.00000 2.14607 A14 2.20848 -0.00000 0.00000 -0.00000 -0.00000 2.20848 A15 1.96939 0.00000 0.00000 0.00000 0.00000 1.96939 A16 1.89858 -0.00000 0.00000 -0.00000 -0.00000 1.89858 A17 1.85784 -0.00000 0.00000 0.00000 0.00000 1.85784 A18 1.92835 -0.00000 0.00000 -0.00000 -0.00000 1.92835 A19 1.91199 -0.00000 0.00000 0.00000 0.00000 1.91199 A20 1.89515 0.00000 0.00000 0.00000 0.00000 1.89515 A21 1.91794 0.00000 0.00000 0.00000 0.00000 1.91794 A22 1.92584 0.00000 0.00000 -0.00000 -0.00000 1.92584 A23 1.87164 0.00000 0.00000 0.00000 0.00000 1.87165 A24 1.90700 -0.00000 0.00000 -0.00000 -0.00000 1.90699 A25 1.91502 -0.00000 0.00000 -0.00000 -0.00000 1.91502 A26 1.92623 -0.00000 0.00000 -0.00000 -0.00000 1.92623 A27 1.94689 0.00000 0.00000 0.00000 0.00000 1.94689 A28 1.92833 -0.00000 0.00000 -0.00000 -0.00000 1.92833 A29 1.88421 -0.00000 0.00000 0.00000 0.00000 1.88421 A30 1.91082 -0.00000 0.00000 0.00000 0.00000 1.91082 A31 1.90224 -0.00000 0.00000 -0.00000 -0.00000 1.90224 A32 1.89015 0.00000 0.00000 0.00000 0.00000 1.89015 A33 1.92431 0.00000 0.00000 0.00000 0.00000 1.92431 A34 1.92629 -0.00000 0.00000 -0.00000 -0.00000 1.92629 A35 1.93096 -0.00000 0.00000 -0.00000 -0.00000 1.93096 A36 1.89643 0.00000 0.00000 0.00000 0.00000 1.89643 A37 1.89567 -0.00000 0.00000 0.00000 0.00000 1.89567 A38 1.88930 0.00000 0.00000 0.00000 0.00000 1.88930 A39 1.98177 -0.00000 0.00000 -0.00000 -0.00000 1.98177 A40 2.14274 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2.09597 A59 2.09304 -0.00000 0.00000 0.00000 0.00000 2.09304 A60 2.09057 -0.00000 0.00000 -0.00000 -0.00000 2.09057 A61 2.09303 -0.00000 0.00000 -0.00000 -0.00000 2.09303 A62 2.09958 0.00000 0.00000 0.00000 0.00000 2.09958 A63 2.10886 -0.00000 0.00000 -0.00000 -0.00000 2.10886 A64 2.08274 -0.00000 0.00000 -0.00000 -0.00000 2.08274 A65 2.09156 0.00000 0.00000 0.00000 0.00000 2.09156 A66 2.09976 0.00000 0.00000 0.00000 0.00000 2.09976 A67 2.14152 -0.00000 0.00000 -0.00000 -0.00000 2.14152 A68 2.04182 0.00000 0.00000 0.00000 0.00000 2.04182 A69 2.09510 -0.00000 0.00000 -0.00000 -0.00000 2.09510 A70 2.08655 0.00000 0.00000 0.00000 0.00000 2.08655 A71 2.10154 -0.00000 0.00000 -0.00000 -0.00000 2.10154 A72 2.07013 0.00000 0.00000 0.00000 0.00000 2.07013 A73 2.07623 -0.00000 0.00000 -0.00000 -0.00000 2.07623 A74 2.13682 0.00000 0.00000 0.00000 0.00000 2.13682 A75 2.06226 -0.00000 0.00000 -0.00000 -0.00000 2.06226 A76 2.10090 0.00000 0.00000 0.00000 0.00000 2.10090 A77 2.12003 0.00000 0.00000 0.00000 0.00000 2.12003 A78 2.08259 -0.00000 0.00000 -0.00000 -0.00000 2.08259 A79 2.11945 0.00000 0.00000 0.00000 0.00000 2.11945 A80 2.08114 0.00000 0.00000 -0.00000 -0.00000 2.08114 A81 2.08334 -0.00000 0.00000 -0.00000 -0.00000 2.08334 A82 2.05206 0.00000 0.00000 0.00000 0.00000 2.05206 A83 2.14778 0.00000 0.00000 0.00000 0.00000 2.14778 A84 3.14103 -0.00000 0.00000 0.00000 0.00000 3.14103 A85 3.14245 0.00000 0.00000 0.00000 0.00000 3.14245 D1 0.00082 0.00000 0.00000 -0.00000 -0.00000 0.00082 D2 3.11686 0.00000 0.00000 0.00000 0.00000 3.11686 D3 0.00676 -0.00000 0.00000 -0.00000 -0.00000 0.00676 D4 -3.11186 -0.00000 0.00000 0.00000 0.00000 -3.11186 D5 1.27052 -0.00000 0.00000 0.00000 0.00000 1.27052 D6 -0.83348 0.00000 0.00000 0.00000 0.00000 -0.83348 D7 -2.93207 -0.00000 0.00000 0.00000 0.00000 -2.93207 D8 0.00186 0.00000 0.00000 0.00000 0.00000 0.00187 D9 3.11518 0.00000 0.00000 0.00000 0.00000 3.11518 D10 -0.00285 -0.00000 0.00000 -0.00000 -0.00000 -0.00285 D11 -3.13384 -0.00000 0.00000 -0.00000 -0.00000 -3.13384 D12 -3.11304 -0.00000 0.00000 -0.00000 -0.00000 -3.11304 D13 0.03916 -0.00000 0.00000 -0.00000 -0.00000 0.03915 D14 -1.56342 -0.00000 0.00000 0.00000 0.00000 -1.56341 D15 2.57340 0.00000 0.00000 0.00000 0.00000 2.57340 D16 0.53431 0.00000 0.00000 0.00000 0.00000 0.53431 D17 1.54369 -0.00000 0.00000 0.00000 0.00000 1.54370 D18 -0.60268 0.00000 0.00000 0.00001 0.00001 -0.60267 D19 -2.64177 0.00000 0.00000 0.00000 0.00000 -2.64176 D20 -0.00034 -0.00000 0.00000 -0.00000 -0.00000 -0.00034 D21 3.13368 -0.00000 0.00000 -0.00000 -0.00000 3.13367 D22 -0.00129 0.00000 0.00000 0.00000 0.00000 -0.00129 D23 -3.13516 0.00000 0.00000 0.00000 0.00000 -3.13516 D24 0.00243 0.00000 0.00000 0.00000 0.00000 0.00243 D25 3.13295 -0.00000 0.00000 -0.00000 -0.00000 3.13295 D26 -0.00822 -0.00000 0.00000 0.00000 0.00000 -0.00822 D27 -3.12400 -0.00000 0.00000 -0.00000 -0.00000 -3.12400 D28 0.01375 -0.00000 0.00000 -0.00000 -0.00000 0.01375 D29 3.14111 -0.00000 0.00000 -0.00000 -0.00000 3.14111 D30 0.92107 0.00000 0.00000 -0.00000 -0.00000 0.92107 D31 3.03642 0.00000 0.00000 -0.00000 -0.00000 3.03642 D32 -1.13276 -0.00000 0.00000 -0.00000 -0.00000 -1.13276 D33 3.05077 0.00000 0.00000 -0.00000 -0.00000 3.05077 D34 -1.11706 0.00000 0.00000 -0.00000 -0.00000 -1.11706 D35 0.99694 -0.00000 0.00000 -0.00001 -0.00001 0.99694 D36 -1.14529 0.00000 0.00000 -0.00000 -0.00000 -1.14529 D37 0.97006 0.00000 0.00000 -0.00000 -0.00000 0.97006 D38 3.08407 -0.00000 0.00000 -0.00001 -0.00001 3.08406 D39 -1.05488 -0.00000 0.00000 -0.00000 -0.00000 -1.05488 D40 1.07487 -0.00000 0.00000 -0.00000 -0.00000 1.07487 D41 3.13880 -0.00000 0.00000 0.00000 0.00000 3.13880 D42 3.11775 -0.00000 0.00000 -0.00000 -0.00000 3.11775 D43 -1.03568 -0.00000 0.00000 -0.00000 -0.00000 -1.03568 D44 1.02825 -0.00000 0.00000 -0.00000 -0.00000 1.02825 D45 1.01057 0.00000 0.00000 0.00000 0.00000 1.01057 D46 3.14033 0.00000 0.00000 0.00000 0.00000 3.14033 D47 -1.07893 0.00000 0.00000 0.00000 0.00000 -1.07893 D48 -0.01249 -0.00000 0.00000 -0.00000 -0.00000 -0.01249 D49 -3.14008 -0.00000 0.00000 0.00000 0.00000 -3.14008 D50 2.06998 0.00000 0.00000 0.00000 0.00000 2.06998 D51 -1.05761 0.00000 0.00000 0.00000 0.00000 -1.05761 D52 -2.11083 -0.00000 0.00000 -0.00000 -0.00000 -2.11083 D53 1.04477 -0.00000 0.00000 -0.00000 -0.00000 1.04477 D54 1.00718 0.00000 0.00000 0.00000 0.00000 1.00718 D55 3.10242 0.00000 0.00000 0.00000 0.00000 3.10242 D56 -1.09013 0.00000 0.00000 0.00000 0.00000 -1.09013 D57 -1.13264 0.00000 0.00000 0.00000 0.00000 -1.13264 D58 0.96260 0.00000 0.00000 0.00000 0.00000 0.96261 D59 3.05324 0.00000 0.00000 0.00000 0.00000 3.05324 D60 3.08599 -0.00000 0.00000 0.00000 0.00000 3.08600 D61 -1.10195 -0.00000 0.00000 0.00000 0.00000 -1.10194 D62 0.98869 -0.00000 0.00000 0.00000 0.00000 0.98869 D63 2.36178 -0.00000 0.00000 -0.00001 -0.00001 2.36177 D64 -0.80795 -0.00000 0.00000 -0.00001 -0.00001 -0.80796 D65 -1.77057 -0.00000 0.00000 -0.00001 -0.00001 -1.77058 D66 1.34288 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0.00000 0.00000 0.00000 3.14057 D85 0.00632 -0.00000 0.00000 0.00000 0.00000 0.00632 D86 3.13841 -0.00000 0.00000 -0.00000 -0.00000 3.13841 D87 -3.11651 0.00000 0.00000 0.00000 0.00000 -3.11651 D88 0.01558 0.00000 0.00000 0.00000 0.00000 0.01558 D89 3.13927 0.00000 0.00000 0.00000 0.00000 3.13927 D90 0.00104 0.00000 0.00000 0.00000 0.00000 0.00104 D91 0.00714 0.00000 0.00000 0.00000 0.00000 0.00714 D92 -3.13109 0.00000 0.00000 0.00000 0.00000 -3.13109 D93 3.14085 0.00000 0.00000 -0.00000 -0.00000 3.14085 D94 0.00279 0.00000 0.00000 0.00000 0.00000 0.00279 D95 -0.00411 0.00000 0.00000 -0.00000 -0.00000 -0.00411 D96 3.14101 0.00000 0.00000 -0.00000 -0.00000 3.14101 D97 -0.00013 -0.00000 0.00000 -0.00000 -0.00000 -0.00013 D98 -3.13335 0.00000 0.00000 -0.00000 -0.00000 -3.13335 D99 3.13792 -0.00000 0.00000 -0.00000 -0.00000 3.13792 D100 0.00470 0.00000 0.00000 -0.00000 -0.00000 0.00470 D101 -3.12829 -0.00000 0.00000 -0.00000 -0.00000 -3.12829 D102 0.01275 0.00000 0.00000 -0.00000 -0.00000 0.01275 D103 0.00008 -0.00000 0.00000 -0.00000 -0.00000 0.00008 D104 3.14111 -0.00000 0.00000 -0.00000 -0.00000 3.14111 D105 -0.01083 0.00000 0.00000 0.00000 0.00000 -0.01083 D106 3.12856 0.00000 0.00000 0.00000 0.00000 3.12856 D107 -3.13886 0.00000 0.00000 0.00000 0.00000 -3.13885 D108 0.00053 0.00000 0.00000 0.00000 0.00000 0.00054 D109 3.14109 0.00000 0.00000 0.00000 0.00000 3.14109 D110 -0.00063 0.00000 0.00000 0.00000 0.00000 -0.00063 D111 0.00006 -0.00000 0.00000 -0.00000 -0.00000 0.00006 D112 3.14153 0.00000 0.00000 -0.00000 -0.00000 3.14153 D113 -3.14116 0.00000 0.00000 0.00000 0.00000 -3.14116 D114 0.00016 0.00000 0.00000 0.00000 0.00000 0.00016 D115 0.00055 0.00000 0.00000 0.00000 0.00000 0.00055 D116 -3.14131 0.00000 0.00000 0.00000 0.00000 -3.14131 D117 0.00006 -0.00000 0.00000 -0.00000 -0.00000 0.00006 D118 -3.14080 -0.00000 0.00000 -0.00000 -0.00000 -3.14080 D119 -3.14126 -0.00000 0.00000 -0.00000 -0.00000 -3.14126 D120 0.00106 -0.00000 0.00000 -0.00000 -0.00000 0.00106 D121 3.13882 -0.00000 0.00000 -0.00000 -0.00000 3.13882 D122 -0.00061 -0.00000 0.00000 -0.00000 -0.00000 -0.00061 D123 -0.00349 -0.00000 0.00000 -0.00000 -0.00000 -0.00349 D124 3.14026 -0.00000 0.00000 -0.00000 -0.00000 3.14026 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000133 0.000006 NO RMS Displacement 0.000021 0.000004 NO Predicted change in Energy=-9.921579D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965002 7.977808 6.696178 2 9 0 -2.000555 10.814031 2.790448 3 9 0 2.384591 9.355880 -0.047435 4 8 0 1.084289 8.430110 4.473324 5 7 0 1.112231 11.209734 5.093615 6 7 0 2.117106 10.937281 5.953590 7 7 0 2.694595 12.634677 4.573026 8 7 0 -0.488042 7.380428 6.491698 9 7 0 3.764719 4.202458 11.976112 10 6 0 3.038849 11.816505 5.601006 11 6 0 1.474416 12.219249 4.280180 12 6 0 -0.110570 10.438701 5.111381 13 6 0 -0.053997 9.196426 4.179092 14 6 0 -1.351649 8.342115 4.377330 15 6 0 -1.365900 7.116376 3.454368 16 6 0 -1.473549 7.894170 5.808170 17 6 0 -2.183208 7.277923 8.052647 18 6 0 -0.863212 7.031637 7.771602 19 6 0 2.980864 4.684897 11.265098 20 6 0 0.124512 6.436284 8.682369 21 6 0 -0.109834 6.366578 10.063975 22 6 0 0.820467 5.791115 10.913781 23 6 0 2.016710 5.277017 10.391876 24 6 0 2.266420 5.348572 9.014409 25 6 0 1.326439 5.923419 8.173220 26 6 0 0.067775 9.647529 2.727444 27 6 0 1.184458 9.289985 1.969983 28 6 0 1.297012 9.716450 0.655297 29 6 0 0.330563 10.498859 0.042112 30 6 0 -0.788113 10.862853 0.785097 31 6 0 -0.898400 10.436317 2.098821 32 1 0 3.991808 11.872398 6.110081 33 1 0 0.826377 12.616676 3.511538 34 1 0 0.907649 7.989448 5.327673 35 1 0 -2.211409 8.975226 4.141364 36 1 0 -2.733400 7.070027 8.959113 37 1 0 -1.019820 6.780984 10.485380 38 1 0 0.631579 5.744540 11.980854 39 1 0 3.191752 4.951492 8.610884 40 1 0 1.515250 5.972330 7.106717 41 1 0 1.959310 8.679504 2.416374 42 1 0 0.452549 10.813419 -0.988218 43 1 0 -1.576572 11.472907 0.358253 44 1 0 -0.940312 11.089424 4.830615 45 1 0 -0.256501 10.114576 6.143205 46 1 0 -0.483918 6.497374 3.634078 47 1 0 -2.259245 6.513438 3.636407 48 1 0 -1.368437 7.423866 2.405819 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.922300 0.000000 3 F 8.717427 5.423033 0.000000 4 O 4.641380 4.246341 4.794277 0.000000 5 N 5.444022 3.892377 5.611245 2.848131 0.000000 6 N 5.927709 5.193823 6.211656 3.089304 1.350393 7 N 7.630546 5.341982 5.674088 4.503489 2.192111 8 N 2.556170 5.270349 7.410444 2.765482 4.379394 9 N 9.349873 12.701485 13.154018 9.019400 10.173808 10 C 7.209800 5.856602 6.195774 4.069354 2.082660 11 C 6.598128 4.033530 5.268354 3.814063 1.346097 12 C 4.088441 3.016563 5.831956 2.422652 1.445700 13 C 4.036670 2.886879 4.882178 1.403391 2.499969 14 C 2.848277 3.008262 5.879264 2.439416 3.847987 15 C 3.715982 3.810017 5.598587 2.961013 5.058048 16 C 1.737811 4.232017 7.163096 2.934549 4.264951 17 C 1.714949 6.342567 9.528589 4.981528 5.922408 18 C 2.543481 6.357040 8.779958 4.077638 5.341393 19 C 8.189726 11.584494 12.253449 7.984473 9.173466 20 C 3.983259 7.641683 9.478474 4.755268 6.053145 21 C 4.700011 8.732632 10.835068 6.077785 7.046565 22 C 6.074502 9.958734 11.631951 6.965155 7.957442 23 C 6.765347 10.226370 11.213905 6.770573 8.005422 24 C 6.297210 9.317511 9.909061 5.613801 7.145488 25 C 4.981830 7.997575 8.971100 4.475641 6.121680 26 C 5.266550 2.375433 3.626658 2.358709 3.021612 27 C 6.424697 3.624939 2.348326 2.648799 3.667115 28 C 7.594727 4.078909 1.344125 4.034508 4.686439 29 C 7.841749 3.617567 2.352329 4.948077 5.160817 30 C 6.928435 2.343892 3.609727 4.798661 4.721755 31 C 5.608101 1.354903 4.068389 3.687030 3.689119 32 H 7.994282 6.931704 6.843318 4.793953 3.124786 33 H 6.784952 3.429438 5.072190 4.303357 2.136391 34 H 4.107355 4.782618 5.739362 0.977393 3.235255 35 H 2.844260 2.291427 6.230101 3.356930 4.116600 36 H 2.449200 7.253072 10.608339 6.045402 6.846030 37 H 4.424271 8.742957 11.364871 6.579644 7.295930 38 H 6.771314 10.820880 12.680479 7.986253 8.805307 39 H 7.122521 9.757402 9.747647 5.801860 7.474033 40 H 4.925763 7.377882 7.961536 3.627833 5.625425 41 H 6.561855 4.514052 2.590116 2.249200 3.779844 42 H 8.875262 4.505112 2.596590 5.992303 6.130329 43 H 7.369718 2.555280 4.509679 5.768242 5.451842 44 H 4.154737 2.315651 6.152684 3.361341 2.072819 45 H 3.493928 3.843429 6.773109 2.724637 2.043143 46 H 4.209978 4.652464 5.472928 2.626609 5.185005 47 H 3.464775 4.390634 6.573841 3.943765 5.962004 48 H 4.611187 3.469976 4.882249 3.361989 5.264101 6 7 8 9 10 6 N 0.000000 7 N 2.262875 0.000000 8 N 4.441571 6.435652 0.000000 9 N 9.183857 11.271786 7.633104 0.000000 10 C 1.321727 1.358182 5.736817 9.957037 0.000000 11 C 2.203814 1.321808 5.670648 11.346445 2.086681 12 C 2.433195 3.602928 3.376506 10.051523 3.472307 13 C 3.300470 4.419447 2.972270 10.015779 4.295620 14 C 4.609961 5.902243 2.478146 10.052635 5.731077 15 C 5.742539 6.941950 3.172654 10.365052 6.789778 16 C 4.708977 6.432061 1.304747 8.894475 5.982421 17 C 6.024087 8.037134 2.306655 7.760792 7.340241 18 C 5.238465 7.367696 1.378609 6.862937 6.544657 19 C 8.249272 10.395421 6.487260 1.163064 9.107421 20 C 5.628111 7.868424 2.462858 5.393499 6.850908 21 C 6.538031 8.792293 3.732573 4.832375 7.715828 22 C 7.264144 9.515875 4.877800 3.510128 8.333794 23 C 7.193542 9.404983 5.090139 2.592299 8.170808 24 C 6.373741 8.543802 4.252008 3.511433 7.354055 25 C 5.539920 7.737844 2.871016 4.834140 6.654103 26 C 4.033762 4.385135 4.429253 11.351390 4.667879 27 C 4.410504 4.499257 5.185515 11.517956 4.796499 28 C 5.498626 5.081131 6.535058 12.831779 5.648386 29 C 6.191084 5.538912 7.210539 13.923306 6.322365 30 C 5.929516 5.442153 6.691982 13.795940 6.224795 31 C 4.919704 4.885088 5.366956 12.576429 5.447215 32 H 2.100819 2.150900 6.355508 9.658668 1.081856 33 H 3.232641 2.148794 6.166631 12.291539 3.146614 34 H 3.247195 5.033967 1.916719 8.167367 4.388974 35 H 5.086243 6.135698 3.322265 10.948822 6.145619 36 H 6.893201 8.925593 3.350540 7.716916 8.192972 37 H 6.903059 9.111451 4.073281 5.635858 8.104714 38 H 8.093161 10.325015 5.836139 3.492077 9.130507 39 H 6.636696 8.693837 4.891990 3.494868 7.497409 40 H 5.132511 7.224771 2.524712 5.648324 6.224380 41 H 4.199328 4.564558 4.928021 10.709437 4.598702 42 H 7.139663 6.266672 8.283675 14.924782 7.149335 43 H 6.725917 6.112029 7.453351 14.709299 6.993328 44 H 3.260679 3.958119 4.089058 10.982975 4.117751 45 H 2.519286 4.186327 2.765976 9.227467 3.748316 46 H 5.644310 6.975031 2.990951 9.638832 6.676215 47 H 6.640193 7.930155 3.470089 10.544167 7.749321 48 H 6.089317 6.953961 4.179879 11.327721 6.994903 11 12 13 14 15 11 C 0.000000 12 C 2.524565 0.000000 13 C 3.388764 1.554223 0.000000 14 C 4.798776 2.544559 1.566221 0.000000 15 C 5.898193 3.919106 2.563772 1.534438 0.000000 16 C 5.452665 2.969489 2.522874 1.504266 2.481318 17 C 7.212934 4.789299 4.818570 3.915603 4.673143 18 C 6.675767 4.387634 4.271683 3.671104 4.347228 19 C 10.383878 8.973931 8.931727 8.921169 9.263582 20 C 7.392171 5.369037 5.284861 4.934025 5.478672 21 C 8.379493 6.411737 6.530161 6.146770 6.769550 22 C 9.260304 7.492311 7.597162 7.345126 7.885389 23 C 9.265069 7.684525 7.632056 7.544232 7.934375 24 C 8.381313 6.840549 6.600803 6.599562 6.872622 25 C 7.403724 5.641597 5.345206 5.237463 5.562320 26 C 3.317133 2.518117 1.524993 2.537911 2.998430 27 C 3.741882 3.586785 2.534302 3.622929 3.665010 28 C 4.408543 4.728596 3.809564 4.770506 4.656853 29 C 4.714802 5.088782 4.354173 5.125963 5.095358 30 C 4.378865 4.399512 3.851637 4.424458 4.636263 31 C 3.683399 3.113872 2.564737 3.127734 3.616362 32 H 3.131471 4.458968 5.220927 6.634595 7.640523 33 H 1.081069 2.860235 3.594272 4.874963 5.921372 34 H 4.394279 2.661276 1.923746 2.476278 3.072548 35 H 4.912053 2.737922 2.169051 1.093480 2.154570 36 H 8.130967 5.747368 5.877872 4.951786 5.672251 37 H 8.619771 6.563954 6.821763 6.313123 7.047510 38 H 10.096168 8.353178 8.558798 8.276120 8.864131 39 H 8.632760 7.298034 6.942271 7.075436 7.214470 40 H 6.856747 5.154913 4.629073 4.613518 4.790566 41 H 4.029726 3.826518 2.725396 3.862852 3.818091 42 H 5.547665 6.136988 5.438046 6.176696 6.058998 43 H 5.024646 5.080451 4.701002 5.099552 5.348802 44 H 2.722204 1.091212 2.189401 2.814671 4.226144 45 H 3.300998 1.091336 2.177555 2.731169 4.177298 46 H 6.082136 4.225620 2.786890 2.169896 1.092406 47 H 6.849157 4.711692 3.515118 2.171809 1.093040 48 H 5.881390 4.241642 2.830940 2.174930 1.092708 16 17 18 19 20 16 C 0.000000 17 C 2.433321 0.000000 18 C 2.229695 1.371871 0.000000 19 C 7.740755 6.611449 5.699879 0.000000 20 C 3.597256 2.535839 1.469538 4.230436 0.000000 21 C 4.722831 3.029004 2.502969 3.717952 1.403073 22 C 5.979349 4.406671 3.774514 2.452439 2.424829 23 C 6.327855 5.207200 4.270653 1.429236 2.801201 24 C 5.545034 4.944347 3.764555 2.452854 2.425106 25 C 4.161400 3.763886 2.486768 3.718974 1.402459 26 C 3.865336 6.248179 5.757878 10.295889 6.765829 27 C 4.872882 7.237980 6.553768 10.527728 7.370429 28 C 6.127708 8.531068 7.906743 11.862536 8.750322 29 C 6.579259 8.992338 8.555217 12.914397 9.549922 30 C 5.874876 8.222852 7.968382 12.735884 9.099138 31 C 4.533495 6.861066 6.616157 11.495571 7.771082 32 H 6.766651 7.938109 7.054420 8.902604 7.150103 33 H 5.732908 7.627683 7.224647 11.299230 8.088717 34 H 2.431060 4.181524 3.166408 7.104315 3.778836 35 H 2.119283 4.263773 4.332874 9.803785 5.702936 36 H 3.492117 1.080562 2.215685 6.607513 2.940388 37 H 4.829218 2.742008 2.729825 4.583341 2.163138 38 H 6.866913 5.070020 4.648529 2.674750 3.408171 39 H 6.187050 5.883375 4.634019 2.675892 3.408471 40 H 3.783201 4.034594 2.687245 4.593216 2.152228 41 H 4.889330 7.133894 6.273800 9.762191 6.903710 42 H 7.643478 10.059034 9.631591 13.931794 10.620130 43 H 6.520704 8.784623 8.671304 13.631089 9.876851 44 H 3.383726 5.143327 5.012084 9.889194 6.133642 45 H 2.554145 3.924890 3.538967 8.136075 4.485795 46 H 2.767143 4.797978 4.189082 8.574511 5.085190 47 H 2.690779 4.482565 4.395142 9.433940 5.581217 48 H 3.436310 5.707172 5.403770 10.242324 6.526814 21 22 23 24 25 21 C 0.000000 22 C 1.385203 0.000000 23 C 2.411816 1.402741 0.000000 24 C 2.790074 2.427806 1.401745 0.000000 25 C 2.415414 2.790016 2.411793 1.386223 0.000000 26 C 8.038711 9.080451 9.035665 7.927232 6.716376 27 C 8.702540 9.610729 9.366154 8.144281 7.059325 28 C 10.085836 10.994173 10.725087 9.481185 8.420636 29 C 10.849306 11.857320 11.714450 10.524975 9.383034 30 C 10.333157 11.441167 11.461187 10.366246 9.135300 31 C 8.979326 10.111178 10.192694 9.150224 7.887615 32 H 7.922803 8.373466 8.107640 7.346590 6.837476 33 H 9.103551 10.068839 10.130475 9.229336 8.171965 34 H 5.108966 6.003738 5.850935 4.734185 3.541327 35 H 6.804335 8.074433 8.403728 7.546531 6.171366 36 H 2.932347 4.252801 5.275533 5.288163 4.291227 37 H 1.085076 2.133079 3.389864 3.874911 3.403885 38 H 2.147336 1.084662 2.159171 3.410175 3.874649 39 H 3.874843 3.410468 2.158383 1.084778 2.148391 40 H 3.397309 3.874184 3.395171 2.143039 1.084191 41 H 8.253290 9.046860 8.671150 7.397533 6.413876 42 H 11.926510 12.923485 12.751662 11.541543 10.421503 43 H 11.064672 12.224882 12.327787 11.278525 10.014889 44 H 7.098100 8.256956 8.570629 7.793885 6.557345 45 H 5.425996 6.527677 6.827933 6.109315 4.918582 46 H 6.442098 7.429286 7.308231 6.150777 4.920429 47 H 6.779024 7.935146 8.090049 7.124708 5.812738 48 H 7.832579 8.935468 8.935619 7.822563 6.540383 26 27 28 29 30 26 C 0.000000 27 C 1.395910 0.000000 28 C 2.410304 1.386701 0.000000 29 C 2.829280 2.430473 1.386428 0.000000 30 C 2.445868 2.787276 2.383030 1.391386 0.000000 31 C 1.396727 2.380961 2.724299 2.396730 1.385629 32 H 5.638289 5.629430 6.454820 7.218834 7.226499 33 H 3.163244 3.683950 4.097672 4.094862 3.621596 34 H 3.196219 3.611385 4.996523 5.879399 5.636228 35 H 2.765112 4.043004 5.001109 5.058354 4.105294 36 H 7.302315 8.314191 9.602142 10.032829 9.218688 37 H 8.341794 9.146908 10.517377 11.167273 10.526673 38 H 10.058668 10.634538 12.020279 12.854093 12.391838 39 H 8.150268 8.182501 9.465000 10.601110 10.584255 40 H 5.897483 6.123912 7.462365 8.473582 8.317787 41 H 2.147496 1.082750 2.148322 3.405875 3.869937 42 H 3.913246 3.406977 2.148860 1.084163 2.164793 43 H 3.413056 3.871190 3.380956 2.164690 1.084449 44 H 2.742011 3.991972 4.931932 4.989353 4.054715 45 H 3.462761 4.491336 5.717433 6.141307 5.436162 46 H 3.324128 3.653952 4.733635 5.438518 5.221747 47 H 4.007963 4.727078 5.638552 5.958997 5.404777 48 H 2.666614 3.192119 3.927453 4.234300 3.845796 31 32 33 34 35 31 C 0.000000 32 H 6.485882 0.000000 33 H 3.118427 4.162490 0.000000 34 H 4.435591 5.020110 4.971538 0.000000 35 H 2.833860 7.123858 4.783826 3.479599 0.000000 36 H 7.858927 8.741177 8.550637 5.223976 5.207011 37 H 9.149349 8.377479 9.278913 5.637150 6.817706 38 H 11.045731 9.127308 10.908414 7.027136 8.943015 39 H 9.445613 7.402232 9.505439 5.022527 8.084627 40 H 7.129650 6.475911 7.585986 2.757343 5.630159 41 H 3.369531 5.288581 4.240783 3.171409 4.523045 42 H 3.390734 8.002102 4.862025 6.933427 6.065331 43 H 2.136356 8.015609 4.126207 6.557514 4.577485 44 H 2.809093 5.155181 2.682099 3.643059 2.561364 45 H 4.107626 4.597734 3.789301 2.556659 3.021118 46 H 4.247833 7.419811 6.259213 2.651604 3.062893 47 H 4.427759 8.597277 6.840041 3.881778 2.513497 48 H 3.064318 7.889437 5.745007 3.746690 2.475770 36 37 38 39 40 36 H 0.000000 37 H 2.312876 0.000000 38 H 4.712847 2.457189 0.000000 39 H 6.302133 4.959649 4.305822 0.000000 40 H 4.763123 4.300683 4.958828 2.472910 0.000000 41 H 8.210930 8.808431 10.092381 7.334094 5.433719 42 H 11.095614 12.250382 13.925603 11.576190 9.491757 43 H 9.731311 11.175099 13.144390 11.548666 9.238912 44 H 6.034502 7.109525 9.064466 8.308946 6.115151 45 H 4.830491 5.527203 7.346022 6.681116 4.607131 46 H 5.808967 6.878079 8.454570 6.377217 4.041233 47 H 5.372692 6.965356 8.864416 7.543107 5.155838 48 H 6.703282 8.112592 9.924792 8.087694 5.702723 41 42 43 44 45 41 H 0.000000 42 H 4.291289 0.000000 43 H 4.953930 2.522943 0.000000 44 H 4.477061 5.989579 4.533642 0.000000 45 H 4.567112 7.200578 6.087145 1.772236 0.000000 46 H 3.494833 6.393030 6.056472 4.767275 4.408127 47 H 4.896583 6.872468 5.984035 4.909721 4.823195 48 H 3.556774 5.130745 4.542091 4.415795 4.737550 46 47 48 46 H 0.000000 47 H 1.775401 0.000000 48 H 1.774650 1.771091 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2295883 0.0722156 0.0655257 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2349755012 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-53453.chk" B after Tr= 0.000013 0.000007 -0.000010 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40649283. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2807. Iteration 1 A*A^-1 deviation from orthogonality is 2.57D-15 for 1396 612. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 2793. Iteration 1 A^-1*A deviation from orthogonality is 2.71D-15 for 1396 612. Error on total polarization charges = 0.00935 SCF Done: E(RAPF) = -1794.20712089 A.U. after 3 cycles NFock= 3 Conv=0.67D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000127 0.000000232 0.000000045 2 9 0.000000116 0.000000881 0.000000440 3 9 -0.000000101 0.000000705 0.000000165 4 8 -0.000000062 0.000000165 -0.000000130 5 7 0.000000577 -0.000000189 0.000000551 6 7 0.000000204 -0.000000278 0.000000387 7 7 0.000000598 -0.000000125 0.000000599 8 7 -0.000000061 -0.000000175 -0.000000068 9 7 -0.000000426 -0.000001649 -0.000000853 10 6 0.000000426 -0.000000515 0.000000532 11 6 0.000000350 0.000000093 0.000000628 12 6 0.000000375 0.000000292 0.000000370 13 6 0.000000088 0.000000170 0.000000300 14 6 -0.000000078 0.000000354 -0.000000027 15 6 -0.000000301 0.000000603 -0.000000191 16 6 -0.000000104 0.000000222 0.000000030 17 6 -0.000000034 -0.000000118 -0.000000184 18 6 -0.000000114 -0.000000163 -0.000000352 19 6 -0.000000360 -0.000001452 -0.000000724 20 6 -0.000000238 -0.000000533 -0.000000431 21 6 -0.000000196 -0.000000768 -0.000000418 22 6 -0.000000368 -0.000001005 -0.000000467 23 6 -0.000000287 -0.000001133 -0.000000633 24 6 -0.000000344 -0.000000886 -0.000000697 25 6 -0.000000368 -0.000000575 -0.000000499 26 6 0.000000132 0.000000498 0.000000324 27 6 0.000000134 0.000000442 0.000000048 28 6 0.000000032 0.000000811 -0.000000009 29 6 0.000000115 0.000000940 0.000000491 30 6 0.000000271 0.000000972 0.000000426 31 6 0.000000157 0.000000890 0.000000088 32 1 0.000000522 -0.000000648 0.000000502 33 1 0.000000538 0.000000285 0.000000713 34 1 -0.000000093 -0.000000071 -0.000000121 35 1 0.000000030 0.000000596 0.000000177 36 1 -0.000000143 -0.000000182 -0.000000215 37 1 -0.000000105 -0.000000743 -0.000000266 38 1 -0.000000232 -0.000001226 -0.000000486 39 1 -0.000000394 -0.000000960 -0.000000715 40 1 -0.000000292 -0.000000459 -0.000000456 41 1 -0.000000036 0.000000273 0.000000047 42 1 0.000000155 0.000001123 0.000000453 43 1 0.000000311 0.000001166 0.000000596 44 1 0.000000346 0.000000251 0.000000551 45 1 0.000000246 -0.000000028 0.000000286 46 1 -0.000000300 0.000000435 -0.000000328 47 1 -0.000000320 0.000000695 -0.000000298 48 1 -0.000000239 0.000000789 -0.000000180 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001649 RMS 0.000000500 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 0.000000063 Search for a local minimum. Step number 259 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 259 DE= -3.77D-11 DEPred=-9.92D-12 R= 3.80D+00 Trust test= 3.80D+00 RLast= 6.26D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 ITU= 0 -1 0 -1 0 0 0 -1 0 -1 0 0 0 -1 0 -1 -1 0 -1 -1 ITU= -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 ITU= 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 -1 -1 0 0 -1 0 -1 ITU= -1 -1 0 -1 0 0 0 -1 -1 0 -1 -1 0 0 -1 0 0 -1 -1 -1 Eigenvalues --- 0.00222 0.00286 0.00302 0.00402 0.00504 Eigenvalues --- 0.00813 0.00948 0.01268 0.01473 0.01637 Eigenvalues --- 0.01795 0.01929 0.02049 0.02068 0.02079 Eigenvalues --- 0.02129 0.02143 0.02154 0.02175 0.02186 Eigenvalues --- 0.02195 0.02202 0.02213 0.02229 0.02234 Eigenvalues --- 0.02255 0.02268 0.02290 0.02305 0.02413 Eigenvalues --- 0.02476 0.02502 0.03123 0.04586 0.04694 Eigenvalues --- 0.04884 0.05088 0.05497 0.05563 0.05582 Eigenvalues --- 0.05801 0.06104 0.06284 0.06627 0.07318 Eigenvalues --- 0.07400 0.08459 0.08638 0.09900 0.12600 Eigenvalues --- 0.15078 0.15507 0.15784 0.15944 0.15959 Eigenvalues --- 0.15994 0.16001 0.16002 0.16011 0.16021 Eigenvalues --- 0.16026 0.16121 0.16191 0.16967 0.18637 Eigenvalues --- 0.19119 0.19349 0.20690 0.21998 0.22062 Eigenvalues --- 0.22355 0.22818 0.23015 0.23409 0.23760 Eigenvalues --- 0.23982 0.24477 0.24678 0.24852 0.24981 Eigenvalues --- 0.25087 0.25173 0.25808 0.26404 0.26583 Eigenvalues --- 0.27226 0.28521 0.29405 0.30088 0.31096 Eigenvalues --- 0.32188 0.33623 0.34445 0.34502 0.34532 Eigenvalues --- 0.34671 0.34741 0.34816 0.34997 0.35354 Eigenvalues --- 0.35415 0.35439 0.35466 0.35496 0.35577 Eigenvalues --- 0.35686 0.35982 0.36126 0.36543 0.37110 Eigenvalues --- 0.39627 0.40892 0.41299 0.42137 0.42340 Eigenvalues --- 0.42872 0.44216 0.45320 0.45568 0.46570 Eigenvalues --- 0.46785 0.46879 0.47225 0.47366 0.47549 Eigenvalues --- 0.47935 0.48504 0.49181 0.51298 0.51475 Eigenvalues --- 0.52637 0.53756 0.54057 0.56218 0.59269 Eigenvalues --- 0.65091 0.67583 1.26679 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 259 258 257 256 255 254 253 252 251 250 RFO step: Lambda=-5.14291390D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.21648125D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002313 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28399 0.00000 0.00000 -0.00000 -0.00000 3.28399 R2 3.24078 -0.00000 0.00000 -0.00000 -0.00000 3.24078 R3 2.56039 0.00000 0.00000 0.00000 0.00000 2.56040 R4 2.54003 -0.00000 0.00000 -0.00000 -0.00000 2.54003 R5 2.65202 -0.00000 0.00000 -0.00000 -0.00000 2.65202 R6 1.84701 -0.00000 0.00000 -0.00000 -0.00000 1.84701 R7 2.55187 -0.00000 0.00000 -0.00000 -0.00000 2.55187 R8 2.54375 0.00000 0.00000 0.00000 0.00000 2.54375 R9 2.73198 -0.00000 0.00000 -0.00000 -0.00000 2.73198 R10 2.49770 -0.00000 0.00000 0.00000 0.00000 2.49770 R11 2.56659 0.00000 0.00000 0.00000 0.00000 2.56659 R12 2.49785 0.00000 0.00000 -0.00000 -0.00000 2.49785 R13 2.46561 0.00000 0.00000 0.00000 0.00000 2.46561 R14 2.60519 -0.00000 0.00000 -0.00000 -0.00000 2.60519 R15 2.19787 0.00000 0.00000 0.00000 0.00000 2.19787 R16 2.04441 0.00000 0.00000 0.00000 0.00000 2.04441 R17 2.04293 0.00000 0.00000 -0.00000 -0.00000 2.04293 R18 2.93706 0.00000 0.00000 0.00000 0.00000 2.93706 R19 2.06209 -0.00000 0.00000 -0.00000 -0.00000 2.06209 R20 2.06233 -0.00000 0.00000 -0.00000 -0.00000 2.06233 R21 2.95973 0.00000 0.00000 0.00000 0.00000 2.95973 R22 2.88182 0.00000 0.00000 0.00000 0.00000 2.88182 R23 2.89967 0.00000 0.00000 0.00000 0.00000 2.89967 R24 2.84265 0.00000 0.00000 0.00000 0.00000 2.84265 R25 2.06638 -0.00000 0.00000 -0.00000 -0.00000 2.06638 R26 2.06435 0.00000 0.00000 0.00000 0.00000 2.06435 R27 2.06555 -0.00000 0.00000 -0.00000 -0.00000 2.06555 R28 2.06492 0.00000 0.00000 0.00000 0.00000 2.06492 R29 2.59246 -0.00000 0.00000 0.00000 0.00000 2.59246 R30 2.04197 -0.00000 0.00000 -0.00000 -0.00000 2.04197 R31 2.77702 -0.00000 0.00000 -0.00000 -0.00000 2.77702 R32 2.70086 0.00000 0.00000 -0.00000 -0.00000 2.70086 R33 2.65142 -0.00000 0.00000 0.00000 0.00000 2.65142 R34 2.65026 -0.00000 0.00000 -0.00000 -0.00000 2.65026 R35 2.61765 -0.00000 0.00000 -0.00000 -0.00000 2.61765 R36 2.05050 -0.00000 0.00000 -0.00000 -0.00000 2.05050 R37 2.65080 0.00000 0.00000 0.00000 0.00000 2.65080 R38 2.04971 0.00000 0.00000 0.00000 0.00000 2.04971 R39 2.64891 0.00000 0.00000 0.00000 0.00000 2.64891 R40 2.61958 0.00000 0.00000 0.00000 0.00000 2.61958 R41 2.04993 0.00000 0.00000 0.00000 0.00000 2.04993 R42 2.04882 -0.00000 0.00000 -0.00000 -0.00000 2.04882 R43 2.63789 0.00000 0.00000 0.00000 0.00000 2.63789 R44 2.63943 0.00000 0.00000 0.00000 0.00000 2.63943 R45 2.62049 0.00000 0.00000 0.00000 0.00000 2.62049 R46 2.04610 0.00000 0.00000 0.00000 0.00000 2.04610 R47 2.61997 -0.00000 0.00000 -0.00000 -0.00000 2.61997 R48 2.62934 -0.00000 0.00000 -0.00000 -0.00000 2.62934 R49 2.04877 -0.00000 0.00000 -0.00000 -0.00000 2.04877 R50 2.61846 -0.00000 0.00000 -0.00000 -0.00000 2.61846 R51 2.04931 -0.00000 0.00000 -0.00000 -0.00000 2.04931 A1 1.56409 -0.00000 0.00000 -0.00000 -0.00000 1.56409 A2 1.85758 -0.00000 0.00000 -0.00000 -0.00000 1.85758 A3 1.91338 0.00000 0.00000 0.00000 0.00000 1.91338 A4 2.11061 -0.00000 0.00000 -0.00000 -0.00000 2.11061 A5 2.25878 -0.00000 0.00000 -0.00000 -0.00000 2.25878 A6 1.78734 -0.00000 0.00000 -0.00000 -0.00000 1.78733 A7 1.78476 -0.00000 0.00000 0.00000 0.00000 1.78476 A8 1.96107 -0.00000 0.00000 -0.00000 -0.00000 1.96107 A9 2.01072 0.00000 0.00000 0.00000 0.00000 2.01072 A10 2.12132 -0.00000 0.00000 -0.00000 -0.00000 2.12132 A11 2.15113 -0.00000 0.00000 0.00000 0.00000 2.15113 A12 1.92858 -0.00000 0.00000 -0.00000 -0.00000 1.92858 A13 2.14607 0.00000 0.00000 0.00000 0.00000 2.14607 A14 2.20848 0.00000 0.00000 0.00000 0.00000 2.20848 A15 1.96939 -0.00000 0.00000 -0.00000 -0.00000 1.96939 A16 1.89858 0.00000 0.00000 0.00000 0.00000 1.89858 A17 1.85784 0.00000 0.00000 -0.00000 -0.00000 1.85784 A18 1.92835 0.00000 0.00000 0.00000 0.00000 1.92835 A19 1.91199 0.00000 0.00000 -0.00000 -0.00000 1.91199 A20 1.89515 -0.00000 0.00000 -0.00000 -0.00000 1.89515 A21 1.91794 -0.00000 0.00000 -0.00000 -0.00000 1.91794 A22 1.92584 -0.00000 0.00000 0.00000 0.00000 1.92584 A23 1.87165 -0.00000 0.00000 -0.00000 -0.00000 1.87164 A24 1.90699 0.00000 0.00000 0.00000 0.00000 1.90700 A25 1.91502 0.00000 0.00000 0.00000 0.00000 1.91502 A26 1.92623 0.00000 0.00000 0.00000 0.00000 1.92623 A27 1.94689 -0.00000 0.00000 -0.00000 -0.00000 1.94689 A28 1.92833 0.00000 0.00000 0.00000 0.00000 1.92833 A29 1.88421 0.00000 0.00000 -0.00000 -0.00000 1.88421 A30 1.91082 -0.00000 0.00000 -0.00000 -0.00000 1.91082 A31 1.90224 0.00000 0.00000 0.00000 0.00000 1.90224 A32 1.89015 -0.00000 0.00000 -0.00000 -0.00000 1.89015 A33 1.92431 -0.00000 0.00000 -0.00000 -0.00000 1.92431 A34 1.92629 0.00000 0.00000 0.00000 0.00000 1.92629 A35 1.93096 0.00000 0.00000 0.00000 0.00000 1.93096 A36 1.89643 0.00000 0.00000 -0.00000 -0.00000 1.89643 A37 1.89567 0.00000 0.00000 -0.00000 -0.00000 1.89567 A38 1.88930 -0.00000 0.00000 -0.00000 -0.00000 1.88930 A39 1.98177 0.00000 0.00000 0.00000 0.00000 1.98177 A40 2.14274 0.00000 0.00000 -0.00000 -0.00000 2.14274 A41 2.15838 -0.00000 0.00000 -0.00000 -0.00000 2.15838 A42 1.92822 0.00000 0.00000 0.00000 0.00000 1.92822 A43 2.10590 -0.00000 0.00000 -0.00000 -0.00000 2.10590 A44 2.24879 0.00000 0.00000 0.00000 0.00000 2.24880 A45 1.98955 0.00000 0.00000 -0.00000 -0.00000 1.98955 A46 2.08860 -0.00000 0.00000 -0.00000 -0.00000 2.08860 A47 2.20493 -0.00000 0.00000 0.00000 0.00000 2.20493 A48 2.11548 -0.00000 0.00000 0.00000 0.00000 2.11548 A49 2.09345 -0.00000 0.00000 0.00000 0.00000 2.09345 A50 2.07426 0.00000 0.00000 -0.00000 -0.00000 2.07426 A51 2.10897 0.00000 0.00000 0.00000 0.00000 2.10897 A52 2.09847 0.00000 0.00000 0.00000 0.00000 2.09847 A53 2.07560 -0.00000 0.00000 -0.00000 -0.00000 2.07560 A54 2.09063 -0.00000 0.00000 0.00000 0.00000 2.09063 A55 2.09951 0.00000 0.00000 -0.00000 -0.00000 2.09951 A56 2.09301 0.00000 0.00000 0.00000 0.00000 2.09301 A57 2.09417 0.00000 0.00000 0.00000 0.00000 2.09417 A58 2.09597 0.00000 0.00000 0.00000 0.00000 2.09597 A59 2.09304 -0.00000 0.00000 -0.00000 -0.00000 2.09304 A60 2.09057 -0.00000 0.00000 0.00000 0.00000 2.09057 A61 2.09303 -0.00000 0.00000 0.00000 0.00000 2.09303 A62 2.09958 0.00000 0.00000 -0.00000 -0.00000 2.09958 A63 2.10886 0.00000 0.00000 0.00000 0.00000 2.10886 A64 2.08274 0.00000 0.00000 0.00000 0.00000 2.08274 A65 2.09156 -0.00000 0.00000 -0.00000 -0.00000 2.09156 A66 2.09976 -0.00000 0.00000 -0.00000 -0.00000 2.09976 A67 2.14152 0.00000 0.00000 0.00000 0.00000 2.14152 A68 2.04182 -0.00000 0.00000 -0.00000 -0.00000 2.04182 A69 2.09510 0.00000 0.00000 0.00000 0.00000 2.09510 A70 2.08655 -0.00000 0.00000 -0.00000 -0.00000 2.08655 A71 2.10154 0.00000 0.00000 0.00000 0.00000 2.10154 A72 2.07013 -0.00000 0.00000 -0.00000 -0.00000 2.07013 A73 2.07623 0.00000 0.00000 0.00000 0.00000 2.07623 A74 2.13682 0.00000 0.00000 -0.00000 -0.00000 2.13682 A75 2.06226 0.00000 0.00000 0.00000 0.00000 2.06226 A76 2.10090 -0.00000 0.00000 -0.00000 -0.00000 2.10090 A77 2.12003 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0.00000 0.00000 0.00106 D121 3.13882 0.00000 0.00000 0.00000 0.00000 3.13882 D122 -0.00061 0.00000 0.00000 0.00000 0.00000 -0.00061 D123 -0.00349 0.00000 0.00000 0.00000 0.00000 -0.00349 D124 3.14026 0.00000 0.00000 0.00000 0.00000 3.14026 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000149 0.000006 NO RMS Displacement 0.000023 0.000004 NO Predicted change in Energy=-1.174930D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965008 7.977802 6.696179 2 9 0 -2.000554 10.814040 2.790447 3 9 0 2.384587 9.355868 -0.047433 4 8 0 1.084284 8.430105 4.473322 5 7 0 1.112239 11.209728 5.093613 6 7 0 2.117116 10.937271 5.953584 7 7 0 2.694608 12.634662 4.573013 8 7 0 -0.488046 7.380433 6.491701 9 7 0 3.764728 4.202478 11.976114 10 6 0 3.038863 11.816489 5.600993 11 6 0 1.474425 12.219241 4.280174 12 6 0 -0.110564 10.438700 5.111384 13 6 0 -0.054000 9.196426 4.179094 14 6 0 -1.351655 8.342120 4.377334 15 6 0 -1.365913 7.116382 3.454370 16 6 0 -1.473554 7.894173 5.808173 17 6 0 -2.183213 7.277915 8.052646 18 6 0 -0.863217 7.031635 7.771603 19 6 0 2.980871 4.684913 11.265100 20 6 0 0.124509 6.436285 8.682370 21 6 0 -0.109854 6.366541 10.063971 22 6 0 0.820450 5.791083 10.913777 23 6 0 2.016714 5.277027 10.391877 24 6 0 2.266440 5.348618 9.014415 25 6 0 1.326456 5.923461 8.173226 26 6 0 0.067772 9.647529 2.727445 27 6 0 1.184453 9.289979 1.969984 28 6 0 1.297009 9.716444 0.655298 29 6 0 0.330565 10.498858 0.042114 30 6 0 -0.788110 10.862857 0.785097 31 6 0 -0.898399 10.436322 2.098822 32 1 0 3.991825 11.872377 6.110063 33 1 0 0.826386 12.616669 3.511535 34 1 0 0.907643 7.989444 5.327672 35 1 0 -2.211413 8.975235 4.141371 36 1 0 -2.733408 7.070016 8.959111 37 1 0 -1.019857 6.780913 10.485374 38 1 0 0.631548 5.744479 11.980846 39 1 0 3.191787 4.951571 8.610894 40 1 0 1.515281 5.972398 7.106727 41 1 0 1.959302 8.679495 2.416376 42 1 0 0.452552 10.813417 -0.988216 43 1 0 -1.576566 11.472915 0.358253 44 1 0 -0.940306 11.089426 4.830624 45 1 0 -0.256491 10.114575 6.143209 46 1 0 -0.483932 6.497378 3.634076 47 1 0 -2.259259 6.513446 3.636412 48 1 0 -1.368454 7.423873 2.405821 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.922313 0.000000 3 F 8.717427 5.423034 0.000000 4 O 4.641383 4.246344 4.794273 0.000000 5 N 5.444035 3.892380 5.611241 2.848130 0.000000 6 N 5.927723 5.193826 6.211650 3.089304 1.350393 7 N 7.630559 5.341980 5.674075 4.503485 2.192111 8 N 2.556170 5.270353 7.410441 2.765481 4.379391 9 N 9.349874 12.701484 13.154008 9.019396 10.173793 10 C 7.209815 5.856603 6.195761 4.069351 2.082660 11 C 6.598140 4.033529 5.268348 3.814061 1.346097 12 C 4.088453 3.016569 5.831956 2.422651 1.445700 13 C 4.036674 2.886882 4.882178 1.403391 2.499969 14 C 2.848277 3.008267 5.879264 2.439416 3.847988 15 C 3.715976 3.810018 5.598587 2.961013 5.058047 16 C 1.737810 4.232024 7.163095 2.934550 4.264953 17 C 1.714948 6.342577 9.528587 4.981530 5.922418 18 C 2.543481 6.357046 8.779956 4.077638 5.341397 19 C 8.189727 11.584495 12.253439 7.984469 9.173453 20 C 3.983259 7.641687 9.478469 4.755267 6.053143 21 C 4.700010 8.732648 10.835073 6.077797 7.046590 22 C 6.074501 9.958747 11.631954 6.965164 7.957460 23 C 6.765348 10.226372 11.213897 6.770570 8.005412 24 C 6.297212 9.317502 9.909042 5.613785 7.145451 25 C 4.981832 7.997566 8.971082 4.475623 6.121644 26 C 5.266554 2.375434 3.626658 2.358708 3.021610 27 C 6.424699 3.624940 2.348326 2.648796 3.667112 28 C 7.594729 4.078909 1.344125 4.034505 4.686436 29 C 7.841754 3.617567 2.352329 4.948074 5.160814 30 C 6.928442 2.343892 3.609727 4.798660 4.721754 31 C 5.608109 1.354903 4.068389 3.687030 3.689119 32 H 7.994297 6.931705 6.843303 4.793949 3.124786 33 H 6.784962 3.429435 5.072186 4.303355 2.136391 34 H 4.107357 4.782621 5.739359 0.977393 3.235254 35 H 2.844261 2.291432 6.230103 3.356929 4.116599 36 H 2.449199 7.253082 10.608338 6.045404 6.846042 37 H 4.424269 8.742984 11.364887 6.579666 7.295979 38 H 6.771312 10.820899 12.680489 7.986268 8.805339 39 H 7.122523 9.757384 9.747617 5.801834 7.473976 40 H 4.925768 7.377863 7.961506 3.627796 5.625362 41 H 6.561853 4.514052 2.590116 2.249196 3.779841 42 H 8.875267 4.505111 2.596590 5.992300 6.130326 43 H 7.369728 2.555279 4.509679 5.768241 5.451842 44 H 4.154747 2.315660 6.152689 3.361341 2.072819 45 H 3.493944 3.843438 6.773107 2.724634 2.043143 46 H 4.209973 4.652464 5.472922 2.626608 5.185003 47 H 3.464765 4.390637 6.573841 3.943764 5.962005 48 H 4.611181 3.469974 4.882251 3.361991 5.264101 6 7 8 9 10 6 N 0.000000 7 N 2.262876 0.000000 8 N 4.441570 6.435648 0.000000 9 N 9.183841 11.271769 7.633104 0.000000 10 C 1.321727 1.358182 5.736815 9.957019 0.000000 11 C 2.203814 1.321808 5.670644 11.346430 2.086681 12 C 2.433194 3.602927 3.376502 10.051511 3.472307 13 C 3.300470 4.419444 2.972268 10.015774 4.295617 14 C 4.609962 5.902241 2.478147 10.052635 5.731076 15 C 5.742540 6.941946 3.172657 10.365059 6.789776 16 C 4.708981 6.432062 1.304747 8.894476 5.982424 17 C 6.024100 8.037146 2.306654 7.760794 7.340255 18 C 5.238471 7.367700 1.378609 6.862938 6.544662 19 C 8.249258 10.395406 6.487260 1.163064 9.107406 20 C 5.628111 7.868424 2.462858 5.393500 6.850908 21 C 6.538062 8.792324 3.732576 4.832375 7.715862 22 C 7.264166 9.515898 4.877802 3.510128 8.333820 23 C 7.193532 9.404973 5.090139 2.592299 8.170797 24 C 6.373698 8.543758 4.252005 3.511434 7.354009 25 C 5.539878 7.737803 2.871012 4.834140 6.654059 26 C 4.033760 4.385128 4.429253 11.351385 4.667874 27 C 4.410499 4.499248 5.185513 11.517948 4.796490 28 C 5.498621 5.081119 6.535057 12.831771 5.648375 29 C 6.191079 5.538900 7.210539 13.923299 6.322355 30 C 5.929514 5.442144 6.691983 13.795936 6.224788 31 C 4.919703 4.885082 5.366958 12.576425 5.447211 32 H 2.100819 2.150900 6.355506 9.658648 1.081856 33 H 3.232641 2.148794 6.166627 12.291524 3.146614 34 H 3.247195 5.033964 1.916718 8.167364 4.388972 35 H 5.086243 6.135696 3.322264 10.948821 6.145618 36 H 6.893217 8.925609 3.350540 7.716920 8.192989 37 H 6.903118 9.111511 4.073288 5.635857 8.104777 38 H 8.093201 10.325058 5.836142 3.492078 9.130553 39 H 6.636627 8.693765 4.891985 3.494869 7.497332 40 H 5.132437 7.224698 2.524705 5.648324 6.224302 41 H 4.199322 4.564549 4.928017 10.709428 4.598693 42 H 7.139657 6.266660 8.283675 14.924775 7.149324 43 H 6.725915 6.112020 7.453353 14.709296 6.993322 44 H 3.260678 3.958121 4.089052 10.982961 4.117752 45 H 2.519285 4.186328 2.765971 9.227452 3.748316 46 H 5.644309 6.975024 2.990956 9.638842 6.676210 47 H 6.640194 7.930151 3.470091 10.544175 7.749319 48 H 6.089318 6.953957 4.179882 11.327729 6.994901 11 12 13 14 15 11 C 0.000000 12 C 2.524565 0.000000 13 C 3.388762 1.554224 0.000000 14 C 4.798774 2.544560 1.566221 0.000000 15 C 5.898190 3.919107 2.563772 1.534438 0.000000 16 C 5.452667 2.969491 2.522875 1.504267 2.481318 17 C 7.212944 4.789306 4.818573 3.915603 4.673138 18 C 6.675770 4.387635 4.271683 3.671105 4.347228 19 C 10.383865 8.973921 8.931723 8.921169 9.263589 20 C 7.392170 5.369034 5.284859 4.934025 5.478675 21 C 8.379519 6.411754 6.530172 6.146774 6.769548 22 C 9.260323 7.492322 7.597170 7.345129 7.885389 23 C 9.265059 7.684516 7.632052 7.544232 7.934381 24 C 8.381276 6.840521 6.600788 6.599560 6.872633 25 C 7.403688 5.641568 5.345190 5.237460 5.562330 26 C 3.317128 2.518119 1.524994 2.537912 2.998430 27 C 3.741876 3.586785 2.534301 3.622929 3.665009 28 C 4.408537 4.728597 3.809564 4.770507 4.656853 29 C 4.714795 5.088784 4.354173 5.125965 5.095358 30 C 4.378859 4.399515 3.851639 4.424461 4.636264 31 C 3.683395 3.113876 2.564739 3.127737 3.616363 32 H 3.131471 4.458967 5.220924 6.634594 7.640520 33 H 1.081069 2.860235 3.594270 4.874961 5.921368 34 H 4.394277 2.661274 1.923745 2.476278 3.072550 35 H 4.912051 2.737923 2.169051 1.093480 2.154571 36 H 8.130979 5.747377 5.877875 4.951785 5.672245 37 H 8.619823 6.563991 6.821785 6.313130 7.047504 38 H 10.096204 8.353200 8.558812 8.276125 8.864129 39 H 8.632699 7.297991 6.942246 7.075431 7.214484 40 H 6.856684 5.154864 4.629043 4.613512 4.790584 41 H 4.029721 3.826516 2.725394 3.862850 3.818090 42 H 5.547657 6.136990 5.438046 6.176698 6.058998 43 H 5.024641 5.080455 4.701004 5.099556 5.348803 44 H 2.722206 1.091211 2.189402 2.814671 4.226145 45 H 3.300998 1.091336 2.177555 2.731171 4.177300 46 H 6.082131 4.225620 2.786888 2.169895 1.092406 47 H 6.849155 4.711693 3.515118 2.171810 1.093040 48 H 5.881387 4.241644 2.830941 2.174930 1.092708 16 17 18 19 20 16 C 0.000000 17 C 2.433321 0.000000 18 C 2.229695 1.371871 0.000000 19 C 7.740755 6.611451 5.699880 0.000000 20 C 3.597256 2.535839 1.469537 4.230437 0.000000 21 C 4.722833 3.029001 2.502969 3.717952 1.403073 22 C 5.979350 4.406669 3.774514 2.452440 2.424829 23 C 6.327856 5.207201 4.270654 1.429236 2.801202 24 C 5.545033 4.944350 3.764555 2.452855 2.425106 25 C 4.161398 3.763890 2.486768 3.718974 1.402459 26 C 3.865337 6.248181 5.757879 10.295885 6.765829 27 C 4.872881 7.237980 6.553767 10.527722 7.370426 28 C 6.127709 8.531069 7.906742 11.862529 8.750319 29 C 6.579261 8.992340 8.555218 12.914391 9.549921 30 C 5.874879 8.222857 7.968385 12.735881 9.099139 31 C 4.533499 6.861072 6.616161 11.495568 7.771084 32 H 6.766654 7.938124 7.054426 8.902588 7.150104 33 H 5.732908 7.627691 7.224648 11.299218 8.088715 34 H 2.431061 4.181525 3.166409 7.104312 3.778836 35 H 2.119283 4.263773 4.332874 9.803784 5.702935 36 H 3.492116 1.080562 2.215685 6.607517 2.940390 37 H 4.829223 2.742002 2.729826 4.583341 2.163138 38 H 6.866916 5.070016 4.648529 2.674751 3.408171 39 H 6.187047 5.883379 4.634019 2.675892 3.408471 40 H 3.783199 4.034600 2.687247 4.593216 2.152228 41 H 4.889327 7.133891 6.273796 9.762182 6.903704 42 H 7.643480 10.059037 9.631592 13.931788 10.620129 43 H 6.520709 8.784630 8.671309 13.631086 9.876853 44 H 3.383726 5.143332 5.012083 9.889181 6.133637 45 H 2.554148 3.924901 3.538969 8.136062 4.485790 46 H 2.767144 4.797974 4.189083 8.574521 5.085194 47 H 2.690778 4.482557 4.395141 9.433947 5.581218 48 H 3.436310 5.707168 5.403770 10.242331 6.526816 21 22 23 24 25 21 C 0.000000 22 C 1.385203 0.000000 23 C 2.411816 1.402741 0.000000 24 C 2.790073 2.427806 1.401745 0.000000 25 C 2.415414 2.790016 2.411793 1.386223 0.000000 26 C 8.038722 9.080459 9.035662 7.927217 6.716361 27 C 8.702548 9.610734 9.366148 8.144264 7.059308 28 C 10.085844 10.994179 10.725082 9.481168 8.420620 29 C 10.849315 11.857327 11.714445 10.524960 9.383019 30 C 10.333169 11.441176 11.461185 10.366232 9.135287 31 C 8.979339 10.111188 10.192692 9.150211 7.887603 32 H 7.922840 8.373496 8.107629 7.346539 6.837429 33 H 9.103574 10.068855 10.130466 9.229302 8.171932 34 H 5.108977 6.003746 5.850933 4.734170 3.541309 35 H 6.804339 8.074435 8.403727 7.546527 6.171361 36 H 2.932341 4.252798 5.275536 5.288170 4.291235 37 H 1.085076 2.133078 3.389864 3.874911 3.403885 38 H 2.147335 1.084662 2.159171 3.410175 3.874649 39 H 3.874843 3.410468 2.158384 1.084778 2.148391 40 H 3.397309 3.874183 3.395171 2.143039 1.084191 41 H 8.253295 9.046864 8.671142 7.397513 6.413856 42 H 11.926519 12.923492 12.751657 11.541527 10.421488 43 H 11.064685 12.224892 12.327786 11.278513 10.014878 44 H 7.098114 8.256964 8.570618 7.793857 6.557316 45 H 5.426014 6.527687 6.827921 6.109284 4.918549 46 H 6.442096 7.429288 7.308239 6.150792 4.920444 47 H 6.779014 7.935141 8.090055 7.124724 5.812754 48 H 7.832578 8.935470 8.935625 7.822573 6.540393 26 27 28 29 30 26 C 0.000000 27 C 1.395911 0.000000 28 C 2.410305 1.386701 0.000000 29 C 2.829280 2.430472 1.386428 0.000000 30 C 2.445868 2.787276 2.383030 1.391386 0.000000 31 C 1.396728 2.380961 2.724299 2.396730 1.385629 32 H 5.638283 5.629420 6.454807 7.218822 7.226491 33 H 3.163239 3.683946 4.097668 4.094857 3.621590 34 H 3.196218 3.611383 4.996520 5.879397 5.636228 35 H 2.765113 4.043005 5.001112 5.058359 4.105299 36 H 7.302317 8.314191 9.602143 10.032832 9.218694 37 H 8.341815 9.146926 10.517395 11.167293 10.526696 38 H 10.058682 10.634550 12.020291 12.854106 12.391853 39 H 8.150243 8.182473 9.464973 10.601084 10.584232 40 H 5.897456 6.123881 7.462336 8.473556 8.317764 41 H 2.147496 1.082750 2.148323 3.405875 3.869937 42 H 3.913246 3.406977 2.148860 1.084163 2.164793 43 H 3.413056 3.871190 3.380956 2.164689 1.084449 44 H 2.742015 3.991976 4.931937 4.989360 4.054723 45 H 3.462762 4.491334 5.717433 6.141309 5.436166 46 H 3.324125 3.653947 4.733630 5.438514 5.221744 47 H 4.007964 4.727078 5.638553 5.958999 5.404780 48 H 2.666615 3.192121 3.927456 4.234302 3.845797 31 32 33 34 35 31 C 0.000000 32 H 6.485877 0.000000 33 H 3.118422 4.162490 0.000000 34 H 4.435592 5.020107 4.971536 0.000000 35 H 2.833865 7.123857 4.783823 3.479599 0.000000 36 H 7.858933 8.741196 8.550647 5.223978 5.207010 37 H 9.149373 8.377548 9.278959 5.637170 6.817714 38 H 11.045748 9.127360 10.908446 7.027149 8.943019 39 H 9.445592 7.402146 9.505384 5.022503 8.084620 40 H 7.129627 6.475828 7.585929 2.757306 5.630152 41 H 3.369531 5.288570 4.240780 3.171404 4.523045 42 H 3.390734 8.002088 4.862019 6.933425 6.065335 43 H 2.136356 8.015602 4.126202 6.557514 4.577491 44 H 2.809100 5.155182 2.682101 3.643057 2.561364 45 H 4.107631 4.597734 3.789301 2.556655 3.021121 46 H 4.247831 7.419806 6.259207 2.651605 3.062893 47 H 4.427762 8.597275 6.840039 3.881778 2.513499 48 H 3.064318 7.889435 5.745003 3.746692 2.475770 36 37 38 39 40 36 H 0.000000 37 H 2.312859 0.000000 38 H 4.712840 2.457188 0.000000 39 H 6.302142 4.959648 4.305822 0.000000 40 H 4.763134 4.300683 4.958827 2.472909 0.000000 41 H 8.210927 8.808446 10.092391 7.334064 5.433684 42 H 11.095617 12.250402 13.925615 11.576164 9.491732 43 H 9.731318 11.175123 13.144407 11.548645 9.238891 44 H 6.034507 7.109558 9.064484 8.308905 6.115107 45 H 4.830503 5.527244 7.346044 6.681070 4.607078 46 H 5.808963 6.878073 8.454568 6.377237 4.041258 47 H 5.372682 6.965338 8.864404 7.543131 5.155868 48 H 6.703277 8.112588 9.924791 8.087707 5.702738 41 42 43 44 45 41 H 0.000000 42 H 4.291290 0.000000 43 H 4.953930 2.522942 0.000000 44 H 4.477063 5.989586 4.533651 0.000000 45 H 4.567108 7.200580 6.087151 1.772235 0.000000 46 H 3.494827 6.393026 6.056470 4.767275 4.408127 47 H 4.896581 6.872471 5.984039 4.909722 4.823198 48 H 3.556776 5.130747 4.542091 4.415796 4.737552 46 47 48 46 H 0.000000 47 H 1.775401 0.000000 48 H 1.774650 1.771091 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2295882 0.0722157 0.0655256 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2351667996 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-53453.chk" B after Tr= -0.000013 -0.000008 0.000011 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40649283. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1633. Iteration 1 A*A^-1 deviation from orthogonality is 2.26D-15 for 1634 132. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1633. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2206 1115. Error on total polarization charges = 0.00935 SCF Done: E(RAPF) = -1794.20712089 A.U. after 4 cycles NFock= 4 Conv=0.30D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000059 0.000000280 -0.000000092 2 9 0.000000384 0.000000737 0.000000515 3 9 0.000000052 0.000000686 0.000000018 4 8 -0.000000012 -0.000000036 0.000000052 5 7 0.000000230 0.000000068 0.000000387 6 7 0.000000488 -0.000000377 0.000000313 7 7 0.000000558 -0.000000191 0.000000745 8 7 -0.000000325 0.000000062 -0.000000278 9 7 -0.000000498 -0.000001631 -0.000000911 10 6 0.000000508 -0.000000341 0.000000559 11 6 0.000000586 -0.000000014 0.000000660 12 6 0.000000124 -0.000000038 0.000000370 13 6 0.000000013 0.000000427 -0.000000062 14 6 -0.000000037 0.000000552 0.000000036 15 6 -0.000000184 0.000000575 -0.000000221 16 6 0.000000148 0.000000116 -0.000000143 17 6 -0.000000179 -0.000000120 -0.000000081 18 6 -0.000000141 -0.000000297 -0.000000218 19 6 -0.000000290 -0.000001463 -0.000000664 20 6 -0.000000193 -0.000000580 -0.000000241 21 6 -0.000000171 -0.000000742 -0.000000378 22 6 -0.000000175 -0.000001068 -0.000000529 23 6 -0.000000452 -0.000001064 -0.000000676 24 6 -0.000000367 -0.000000919 -0.000000619 25 6 -0.000000248 -0.000000681 -0.000000474 26 6 0.000000029 0.000000567 0.000000115 27 6 -0.000000103 0.000000573 0.000000182 28 6 0.000000072 0.000000613 0.000000425 29 6 0.000000150 0.000001018 0.000000204 30 6 0.000000151 0.000001026 0.000000448 31 6 0.000000245 0.000000636 0.000000691 32 1 0.000000465 -0.000000611 0.000000495 33 1 0.000000521 0.000000270 0.000000705 34 1 -0.000000057 -0.000000050 -0.000000096 35 1 0.000000009 0.000000594 0.000000114 36 1 -0.000000076 -0.000000205 -0.000000137 37 1 -0.000000123 -0.000000672 -0.000000280 38 1 -0.000000204 -0.000001203 -0.000000506 39 1 -0.000000437 -0.000000988 -0.000000703 40 1 -0.000000344 -0.000000460 -0.000000517 41 1 -0.000000079 0.000000359 -0.000000087 42 1 0.000000159 0.000001151 0.000000354 43 1 0.000000250 0.000001205 0.000000566 44 1 0.000000343 0.000000336 0.000000404 45 1 0.000000239 -0.000000048 0.000000313 46 1 -0.000000380 0.000000453 -0.000000357 47 1 -0.000000352 0.000000700 -0.000000279 48 1 -0.000000232 0.000000795 -0.000000119 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001631 RMS 0.000000501 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000425 RMS 0.000000066 Search for a local minimum. Step number 260 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 260 DE= 6.09D-11 DEPred=-1.17D-11 R=-5.19D+00 Trust test=-5.19D+00 RLast= 6.78D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 0 ITU= -1 0 -1 0 -1 0 0 0 -1 0 -1 0 0 0 -1 0 -1 -1 0 -1 ITU= -1 -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 ITU= -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 -1 -1 0 0 -1 0 ITU= -1 -1 -1 0 -1 0 0 0 -1 -1 0 -1 -1 0 0 -1 0 0 -1 -1 Eigenvalues --- 0.00222 0.00286 0.00302 0.00402 0.00504 Eigenvalues --- 0.00813 0.00948 0.01268 0.01473 0.01637 Eigenvalues --- 0.01795 0.01929 0.02049 0.02068 0.02079 Eigenvalues --- 0.02129 0.02143 0.02154 0.02175 0.02186 Eigenvalues --- 0.02195 0.02202 0.02213 0.02229 0.02234 Eigenvalues --- 0.02255 0.02268 0.02290 0.02305 0.02413 Eigenvalues --- 0.02476 0.02502 0.03123 0.04586 0.04694 Eigenvalues --- 0.04884 0.05088 0.05497 0.05563 0.05582 Eigenvalues --- 0.05801 0.06104 0.06284 0.06627 0.07318 Eigenvalues --- 0.07400 0.08459 0.08638 0.09900 0.12600 Eigenvalues --- 0.15078 0.15507 0.15784 0.15944 0.15959 Eigenvalues --- 0.15994 0.16001 0.16002 0.16011 0.16021 Eigenvalues --- 0.16026 0.16121 0.16191 0.16967 0.18637 Eigenvalues --- 0.19119 0.19349 0.20690 0.21998 0.22062 Eigenvalues --- 0.22355 0.22818 0.23015 0.23409 0.23760 Eigenvalues --- 0.23982 0.24477 0.24678 0.24852 0.24981 Eigenvalues --- 0.25087 0.25173 0.25808 0.26404 0.26583 Eigenvalues --- 0.27226 0.28521 0.29405 0.30088 0.31096 Eigenvalues --- 0.32188 0.33623 0.34445 0.34502 0.34532 Eigenvalues --- 0.34671 0.34741 0.34816 0.34997 0.35354 Eigenvalues --- 0.35415 0.35439 0.35466 0.35496 0.35577 Eigenvalues --- 0.35686 0.35982 0.36126 0.36543 0.37110 Eigenvalues --- 0.39627 0.40892 0.41299 0.42137 0.42340 Eigenvalues --- 0.42872 0.44216 0.45320 0.45568 0.46570 Eigenvalues --- 0.46785 0.46879 0.47225 0.47366 0.47549 Eigenvalues --- 0.47935 0.48504 0.49181 0.51298 0.51475 Eigenvalues --- 0.52637 0.53756 0.54057 0.56218 0.59269 Eigenvalues --- 0.65091 0.67583 1.26679 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 260 259 258 257 256 255 254 253 252 251 RFO step: Lambda=-5.40063471D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.21648120D-03 Skip linear search -- no minimum in search direction. 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 3.28399 0.00000 0.00000 0.00000 0.00000 3.28399 R2 3.24078 0.00000 0.00000 0.00000 0.00000 3.24078 R3 2.56040 -0.00000 0.00000 -0.00000 -0.00000 2.56039 R4 2.54003 0.00000 0.00000 0.00000 0.00000 2.54003 R5 2.65202 0.00000 0.00000 0.00000 0.00000 2.65202 R6 1.84701 0.00000 0.00000 0.00000 0.00000 1.84701 R7 2.55187 0.00000 0.00000 0.00000 0.00000 2.55187 R8 2.54375 -0.00000 0.00000 -0.00000 -0.00000 2.54375 R9 2.73198 0.00000 0.00000 0.00000 0.00000 2.73198 R10 2.49770 0.00000 0.00000 -0.00000 -0.00000 2.49770 R11 2.56659 -0.00000 0.00000 -0.00000 -0.00000 2.56659 R12 2.49785 0.00000 0.00000 0.00000 0.00000 2.49785 R13 2.46561 -0.00000 0.00000 -0.00000 -0.00000 2.46561 R14 2.60519 0.00000 0.00000 -0.00000 -0.00000 2.60519 R15 2.19787 -0.00000 0.00000 -0.00000 -0.00000 2.19787 R16 2.04441 -0.00000 0.00000 -0.00000 -0.00000 2.04441 R17 2.04293 0.00000 0.00000 0.00000 0.00000 2.04293 R18 2.93706 -0.00000 0.00000 -0.00000 -0.00000 2.93706 R19 2.06209 0.00000 0.00000 0.00000 0.00000 2.06209 R20 2.06233 0.00000 0.00000 0.00000 0.00000 2.06233 R21 2.95973 -0.00000 0.00000 -0.00000 -0.00000 2.95973 R22 2.88182 -0.00000 0.00000 -0.00000 -0.00000 2.88182 R23 2.89967 -0.00000 0.00000 -0.00000 -0.00000 2.89967 R24 2.84265 -0.00000 0.00000 -0.00000 -0.00000 2.84265 R25 2.06638 0.00000 0.00000 0.00000 0.00000 2.06638 R26 2.06435 -0.00000 0.00000 -0.00000 -0.00000 2.06435 R27 2.06555 0.00000 0.00000 0.00000 0.00000 2.06555 R28 2.06492 -0.00000 0.00000 -0.00000 -0.00000 2.06492 R29 2.59246 0.00000 0.00000 -0.00000 -0.00000 2.59246 R30 2.04197 0.00000 0.00000 0.00000 0.00000 2.04197 R31 2.77702 0.00000 0.00000 0.00000 0.00000 2.77702 R32 2.70086 0.00000 0.00000 0.00000 0.00000 2.70086 R33 2.65142 -0.00000 0.00000 -0.00000 -0.00000 2.65142 R34 2.65026 0.00000 0.00000 0.00000 0.00000 2.65026 R35 2.61765 0.00000 0.00000 0.00000 0.00000 2.61765 R36 2.05050 0.00000 0.00000 0.00000 0.00000 2.05050 R37 2.65080 -0.00000 0.00000 -0.00000 -0.00000 2.65080 R38 2.04971 -0.00000 0.00000 0.00000 0.00000 2.04971 R39 2.64891 -0.00000 0.00000 0.00000 0.00000 2.64891 R40 2.61958 -0.00000 0.00000 -0.00000 -0.00000 2.61958 R41 2.04993 -0.00000 0.00000 -0.00000 -0.00000 2.04993 R42 2.04882 0.00000 0.00000 0.00000 0.00000 2.04882 R43 2.63789 -0.00000 0.00000 -0.00000 -0.00000 2.63789 R44 2.63943 -0.00000 0.00000 -0.00000 -0.00000 2.63943 R45 2.62049 -0.00000 0.00000 -0.00000 -0.00000 2.62049 R46 2.04610 -0.00000 0.00000 -0.00000 -0.00000 2.04610 R47 2.61997 0.00000 0.00000 0.00000 0.00000 2.61997 R48 2.62934 0.00000 0.00000 0.00000 0.00000 2.62934 R49 2.04877 0.00000 0.00000 0.00000 0.00000 2.04877 R50 2.61846 0.00000 0.00000 0.00000 0.00000 2.61846 R51 2.04931 0.00000 0.00000 0.00000 0.00000 2.04931 A1 1.56409 0.00000 0.00000 0.00000 0.00000 1.56409 A2 1.85758 0.00000 0.00000 0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000149 0.000006 NO RMS Displacement 0.000023 0.000004 NO Predicted change in Energy=-1.199881D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965002 7.977807 6.696177 2 9 0 -2.000555 10.814031 2.790448 3 9 0 2.384591 9.355880 -0.047435 4 8 0 1.084289 8.430110 4.473324 5 7 0 1.112231 11.209733 5.093615 6 7 0 2.117106 10.937280 5.953590 7 7 0 2.694595 12.634677 4.573027 8 7 0 -0.488042 7.380428 6.491698 9 7 0 3.764719 4.202458 11.976113 10 6 0 3.038849 11.816505 5.601006 11 6 0 1.474416 12.219249 4.280180 12 6 0 -0.110570 10.438701 5.111381 13 6 0 -0.053997 9.196426 4.179092 14 6 0 -1.351649 8.342115 4.377330 15 6 0 -1.365900 7.116376 3.454368 16 6 0 -1.473548 7.894170 5.808170 17 6 0 -2.183208 7.277922 8.052647 18 6 0 -0.863212 7.031637 7.771602 19 6 0 2.980864 4.684898 11.265098 20 6 0 0.124512 6.436284 8.682369 21 6 0 -0.109835 6.366578 10.063975 22 6 0 0.820467 5.791116 10.913781 23 6 0 2.016710 5.277017 10.391876 24 6 0 2.266420 5.348572 9.014409 25 6 0 1.326439 5.923419 8.173220 26 6 0 0.067775 9.647529 2.727444 27 6 0 1.184457 9.289985 1.969983 28 6 0 1.297011 9.716450 0.655297 29 6 0 0.330563 10.498859 0.042112 30 6 0 -0.788114 10.862853 0.785097 31 6 0 -0.898400 10.436317 2.098821 32 1 0 3.991808 11.872397 6.110081 33 1 0 0.826378 12.616676 3.511539 34 1 0 0.907649 7.989448 5.327673 35 1 0 -2.211409 8.975226 4.141364 36 1 0 -2.733401 7.070026 8.959113 37 1 0 -1.019820 6.780984 10.485380 38 1 0 0.631579 5.744540 11.980854 39 1 0 3.191752 4.951492 8.610885 40 1 0 1.515250 5.972330 7.106717 41 1 0 1.959310 8.679504 2.416374 42 1 0 0.452549 10.813419 -0.988218 43 1 0 -1.576573 11.472907 0.358253 44 1 0 -0.940312 11.089424 4.830614 45 1 0 -0.256501 10.114576 6.143205 46 1 0 -0.483919 6.497374 3.634078 47 1 0 -2.259246 6.513439 3.636407 48 1 0 -1.368438 7.423866 2.405819 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.922301 0.000000 3 F 8.717427 5.423033 0.000000 4 O 4.641381 4.246341 4.794277 0.000000 5 N 5.444023 3.892377 5.611245 2.848131 0.000000 6 N 5.927710 5.193823 6.211656 3.089304 1.350393 7 N 7.630547 5.341982 5.674089 4.503489 2.192111 8 N 2.556170 5.270348 7.410444 2.765482 4.379393 9 N 9.349873 12.701485 13.154018 9.019400 10.173808 10 C 7.209801 5.856602 6.195774 4.069354 2.082660 11 C 6.598129 4.033530 5.268354 3.814064 1.346097 12 C 4.088442 3.016562 5.831956 2.422652 1.445700 13 C 4.036670 2.886879 4.882178 1.403391 2.499969 14 C 2.848277 3.008262 5.879264 2.439416 3.847987 15 C 3.715982 3.810017 5.598587 2.961013 5.058048 16 C 1.737811 4.232017 7.163096 2.934549 4.264951 17 C 1.714949 6.342567 9.528589 4.981528 5.922408 18 C 2.543481 6.357039 8.779958 4.077638 5.341393 19 C 8.189726 11.584494 12.253449 7.984473 9.173466 20 C 3.983259 7.641683 9.478474 4.755268 6.053145 21 C 4.700011 8.732632 10.835068 6.077786 7.046565 22 C 6.074502 9.958734 11.631951 6.965155 7.957442 23 C 6.765347 10.226370 11.213905 6.770573 8.005421 24 C 6.297210 9.317511 9.909061 5.613801 7.145487 25 C 4.981830 7.997575 8.971100 4.475642 6.121680 26 C 5.266550 2.375433 3.626658 2.358709 3.021612 27 C 6.424698 3.624939 2.348326 2.648799 3.667115 28 C 7.594727 4.078909 1.344125 4.034508 4.686439 29 C 7.841749 3.617567 2.352329 4.948077 5.160817 30 C 6.928435 2.343893 3.609727 4.798661 4.721755 31 C 5.608101 1.354903 4.068389 3.687029 3.689119 32 H 7.994282 6.931704 6.843319 4.793953 3.124786 33 H 6.784953 3.429439 5.072190 4.303357 2.136391 34 H 4.107355 4.782618 5.739362 0.977393 3.235255 35 H 2.844260 2.291427 6.230101 3.356930 4.116600 36 H 2.449201 7.253072 10.608339 6.045402 6.846030 37 H 4.424271 8.742956 11.364871 6.579644 7.295930 38 H 6.771314 10.820879 12.680479 7.986253 8.805306 39 H 7.122521 9.757402 9.747648 5.801861 7.474033 40 H 4.925763 7.377882 7.961536 3.627833 5.625424 41 H 6.561855 4.514052 2.590116 2.249200 3.779844 42 H 8.875262 4.505112 2.596590 5.992303 6.130330 43 H 7.369718 2.555280 4.509679 5.768242 5.451842 44 H 4.154739 2.315650 6.152684 3.361341 2.072819 45 H 3.493929 3.843429 6.773109 2.724637 2.043144 46 H 4.209977 4.652464 5.472928 2.626609 5.185005 47 H 3.464774 4.390633 6.573841 3.943765 5.962004 48 H 4.611187 3.469975 4.882249 3.361989 5.264101 6 7 8 9 10 6 N 0.000000 7 N 2.262875 0.000000 8 N 4.441571 6.435651 0.000000 9 N 9.183857 11.271786 7.633104 0.000000 10 C 1.321727 1.358182 5.736817 9.957036 0.000000 11 C 2.203814 1.321808 5.670647 11.346445 2.086681 12 C 2.433195 3.602928 3.376505 10.051523 3.472307 13 C 3.300470 4.419447 2.972270 10.015779 4.295620 14 C 4.609961 5.902243 2.478146 10.052635 5.731077 15 C 5.742539 6.941950 3.172654 10.365052 6.789778 16 C 4.708977 6.432061 1.304747 8.894475 5.982421 17 C 6.024088 8.037135 2.306655 7.760792 7.340242 18 C 5.238465 7.367696 1.378609 6.862937 6.544657 19 C 8.249272 10.395420 6.487260 1.163064 9.107421 20 C 5.628111 7.868424 2.462858 5.393499 6.850907 21 C 6.538031 8.792292 3.732573 4.832375 7.715828 22 C 7.264144 9.515874 4.877800 3.510128 8.333793 23 C 7.193541 9.404983 5.090139 2.592299 8.170808 24 C 6.373740 8.543801 4.252008 3.511433 7.354055 25 C 5.539920 7.737844 2.871016 4.834140 6.654103 26 C 4.033762 4.385135 4.429253 11.351390 4.667879 27 C 4.410504 4.499258 5.185515 11.517956 4.796499 28 C 5.498626 5.081132 6.535058 12.831779 5.648386 29 C 6.191084 5.538913 7.210539 13.923306 6.322366 30 C 5.929516 5.442153 6.691982 13.795941 6.224796 31 C 4.919704 4.885089 5.366956 12.576429 5.447215 32 H 2.100819 2.150900 6.355507 9.658667 1.081856 33 H 3.232641 2.148794 6.166631 12.291539 3.146614 34 H 3.247195 5.033967 1.916719 8.167367 4.388974 35 H 5.086243 6.135698 3.322265 10.948822 6.145619 36 H 6.893202 8.925594 3.350540 7.716916 8.192973 37 H 6.903059 9.111450 4.073281 5.635858 8.104713 38 H 8.093161 10.325015 5.836139 3.492077 9.130507 39 H 6.636696 8.693836 4.891990 3.494868 7.497409 40 H 5.132511 7.224771 2.524712 5.648324 6.224379 41 H 4.199327 4.564558 4.928021 10.709438 4.598702 42 H 7.139663 6.266673 8.283675 14.924783 7.149336 43 H 6.725917 6.112029 7.453350 14.709300 6.993329 44 H 3.260679 3.958119 4.089058 10.982976 4.117751 45 H 2.519287 4.186327 2.765976 9.227467 3.748316 46 H 5.644310 6.975031 2.990952 9.638833 6.676215 47 H 6.640193 7.930155 3.470089 10.544167 7.749321 48 H 6.089316 6.953961 4.179879 11.327722 6.994904 11 12 13 14 15 11 C 0.000000 12 C 2.524565 0.000000 13 C 3.388764 1.554223 0.000000 14 C 4.798776 2.544559 1.566221 0.000000 15 C 5.898193 3.919106 2.563772 1.534438 0.000000 16 C 5.452665 2.969489 2.522874 1.504266 2.481318 17 C 7.212935 4.789300 4.818571 3.915603 4.673142 18 C 6.675767 4.387634 4.271683 3.671104 4.347228 19 C 10.383878 8.973931 8.931727 8.921169 9.263583 20 C 7.392171 5.369037 5.284861 4.934025 5.478673 21 C 8.379493 6.411737 6.530161 6.146770 6.769550 22 C 9.260303 7.492311 7.597162 7.345126 7.885390 23 C 9.265069 7.684525 7.632056 7.544232 7.934376 24 C 8.381313 6.840549 6.600803 6.599562 6.872623 25 C 7.403724 5.641597 5.345207 5.237463 5.562320 26 C 3.317133 2.518117 1.524993 2.537911 2.998430 27 C 3.741882 3.586785 2.534302 3.622929 3.665010 28 C 4.408544 4.728596 3.809564 4.770506 4.656853 29 C 4.714802 5.088782 4.354173 5.125963 5.095357 30 C 4.378865 4.399512 3.851637 4.424458 4.636263 31 C 3.683399 3.113872 2.564737 3.127734 3.616362 32 H 3.131471 4.458968 5.220927 6.634595 7.640523 33 H 1.081070 2.860235 3.594273 4.874963 5.921373 34 H 4.394279 2.661276 1.923746 2.476278 3.072549 35 H 4.912053 2.737922 2.169051 1.093480 2.154570 36 H 8.130968 5.747369 5.877872 4.951786 5.672250 37 H 8.619771 6.563954 6.821763 6.313123 7.047510 38 H 10.096168 8.353178 8.558798 8.276120 8.864132 39 H 8.632759 7.298034 6.942271 7.075436 7.214470 40 H 6.856747 5.154913 4.629074 4.613518 4.790567 41 H 4.029726 3.826518 2.725396 3.862852 3.818092 42 H 5.547665 6.136988 5.438046 6.176696 6.058997 43 H 5.024647 5.080451 4.701002 5.099552 5.348801 44 H 2.722204 1.091212 2.189401 2.814671 4.226144 45 H 3.300998 1.091336 2.177555 2.731169 4.177298 46 H 6.082136 4.225621 2.786890 2.169896 1.092406 47 H 6.849157 4.711692 3.515118 2.171809 1.093040 48 H 5.881390 4.241642 2.830940 2.174930 1.092708 16 17 18 19 20 16 C 0.000000 17 C 2.433321 0.000000 18 C 2.229695 1.371871 0.000000 19 C 7.740755 6.611449 5.699879 0.000000 20 C 3.597256 2.535838 1.469538 4.230436 0.000000 21 C 4.722831 3.029004 2.502969 3.717952 1.403073 22 C 5.979349 4.406671 3.774514 2.452440 2.424829 23 C 6.327855 5.207200 4.270653 1.429236 2.801201 24 C 5.545034 4.944347 3.764555 2.452855 2.425106 25 C 4.161400 3.763886 2.486768 3.718974 1.402459 26 C 3.865336 6.248179 5.757878 10.295890 6.765829 27 C 4.872882 7.237981 6.553768 10.527729 7.370429 28 C 6.127708 8.531068 7.906743 11.862536 8.750322 29 C 6.579259 8.992338 8.555217 12.914397 9.549922 30 C 5.874876 8.222852 7.968382 12.735885 9.099138 31 C 4.533495 6.861066 6.616157 11.495571 7.771082 32 H 6.766651 7.938110 7.054420 8.902604 7.150103 33 H 5.732909 7.627684 7.224647 11.299230 8.088717 34 H 2.431060 4.181524 3.166408 7.104315 3.778837 35 H 2.119283 4.263773 4.332874 9.803785 5.702936 36 H 3.492117 1.080562 2.215685 6.607513 2.940388 37 H 4.829218 2.742009 2.729825 4.583341 2.163138 38 H 6.866913 5.070020 4.648529 2.674750 3.408171 39 H 6.187050 5.883374 4.634019 2.675892 3.408471 40 H 3.783201 4.034594 2.687245 4.593216 2.152228 41 H 4.889330 7.133895 6.273800 9.762191 6.903710 42 H 7.643478 10.059035 9.631591 13.931795 10.620130 43 H 6.520703 8.784623 8.671304 13.631089 9.876851 44 H 3.383726 5.143328 5.012084 9.889194 6.133643 45 H 2.554145 3.924891 3.538968 8.136076 4.485795 46 H 2.767143 4.797977 4.189082 8.574512 5.085190 47 H 2.690779 4.482565 4.395142 9.433941 5.581217 48 H 3.436310 5.707172 5.403770 10.242324 6.526814 21 22 23 24 25 21 C 0.000000 22 C 1.385203 0.000000 23 C 2.411816 1.402741 0.000000 24 C 2.790074 2.427806 1.401745 0.000000 25 C 2.415414 2.790016 2.411793 1.386223 0.000000 26 C 8.038711 9.080451 9.035665 7.927232 6.716376 27 C 8.702541 9.610729 9.366154 8.144282 7.059325 28 C 10.085836 10.994173 10.725088 9.481185 8.420636 29 C 10.849306 11.857320 11.714450 10.524976 9.383034 30 C 10.333157 11.441167 11.461187 10.366246 9.135300 31 C 8.979326 10.111178 10.192694 9.150224 7.887615 32 H 7.922802 8.373466 8.107639 7.346590 6.837476 33 H 9.103551 10.068838 10.130475 9.229336 8.171965 34 H 5.108966 6.003738 5.850936 4.734185 3.541327 35 H 6.804335 8.074433 8.403728 7.546532 6.171366 36 H 2.932347 4.252801 5.275533 5.288163 4.291227 37 H 1.085076 2.133079 3.389864 3.874911 3.403885 38 H 2.147336 1.084662 2.159171 3.410175 3.874649 39 H 3.874844 3.410468 2.158383 1.084778 2.148391 40 H 3.397309 3.874184 3.395171 2.143039 1.084191 41 H 8.253290 9.046861 8.671150 7.397533 6.413876 42 H 11.926510 12.923486 12.751662 11.541544 10.421503 43 H 11.064672 12.224882 12.327787 11.278525 10.014889 44 H 7.098100 8.256957 8.570629 7.793885 6.557345 45 H 5.425996 6.527677 6.827933 6.109315 4.918582 46 H 6.442098 7.429287 7.308232 6.150778 4.920430 47 H 6.779024 7.935147 8.090049 7.124708 5.812738 48 H 7.832579 8.935469 8.935619 7.822563 6.540384 26 27 28 29 30 26 C 0.000000 27 C 1.395910 0.000000 28 C 2.410304 1.386701 0.000000 29 C 2.829280 2.430473 1.386428 0.000000 30 C 2.445868 2.787276 2.383030 1.391386 0.000000 31 C 1.396727 2.380961 2.724299 2.396730 1.385629 32 H 5.638289 5.629430 6.454821 7.218834 7.226499 33 H 3.163244 3.683950 4.097673 4.094862 3.621596 34 H 3.196219 3.611386 4.996523 5.879399 5.636228 35 H 2.765112 4.043004 5.001109 5.058354 4.105294 36 H 7.302315 8.314191 9.602142 10.032829 9.218688 37 H 8.341793 9.146908 10.517377 11.167272 10.526673 38 H 10.058668 10.634538 12.020279 12.854093 12.391838 39 H 8.150268 8.182501 9.465001 10.601110 10.584256 40 H 5.897484 6.123912 7.462365 8.473582 8.317788 41 H 2.147496 1.082750 2.148322 3.405875 3.869937 42 H 3.913246 3.406977 2.148860 1.084163 2.164793 43 H 3.413056 3.871190 3.380956 2.164690 1.084449 44 H 2.742011 3.991972 4.931931 4.989353 4.054715 45 H 3.462761 4.491336 5.717433 6.141307 5.436162 46 H 3.324128 3.653952 4.733635 5.438518 5.221746 47 H 4.007963 4.727078 5.638552 5.958997 5.404776 48 H 2.666614 3.192119 3.927453 4.234300 3.845796 31 32 33 34 35 31 C 0.000000 32 H 6.485882 0.000000 33 H 3.118428 4.162490 0.000000 34 H 4.435591 5.020109 4.971538 0.000000 35 H 2.833860 7.123858 4.783826 3.479599 0.000000 36 H 7.858928 8.741178 8.550638 5.223976 5.207011 37 H 9.149348 8.377479 9.278912 5.637150 6.817706 38 H 11.045731 9.127308 10.908414 7.027136 8.943015 39 H 9.445614 7.402232 9.505439 5.022527 8.084627 40 H 7.129650 6.475911 7.585987 2.757343 5.630159 41 H 3.369530 5.288581 4.240783 3.171409 4.523045 42 H 3.390734 8.002102 4.862025 6.933427 6.065331 43 H 2.136356 8.015609 4.126208 6.557514 4.577484 44 H 2.809092 5.155181 2.682098 3.643059 2.561364 45 H 4.107626 4.597734 3.789301 2.556659 3.021118 46 H 4.247833 7.419811 6.259213 2.651605 3.062893 47 H 4.427759 8.597277 6.840042 3.881779 2.513497 48 H 3.064318 7.889438 5.745007 3.746690 2.475770 36 37 38 39 40 36 H 0.000000 37 H 2.312876 0.000000 38 H 4.712847 2.457189 0.000000 39 H 6.302133 4.959649 4.305822 0.000000 40 H 4.763123 4.300683 4.958828 2.472910 0.000000 41 H 8.210931 8.808431 10.092382 7.334095 5.433719 42 H 11.095614 12.250382 13.925603 11.576190 9.491757 43 H 9.731311 11.175098 13.144390 11.548667 9.238912 44 H 6.034503 7.109525 9.064466 8.308947 6.115152 45 H 4.830492 5.527203 7.346022 6.681117 4.607131 46 H 5.808967 6.878079 8.454571 6.377218 4.041234 47 H 5.372691 6.965356 8.864416 7.543108 5.155839 48 H 6.703282 8.112592 9.924792 8.087694 5.702724 41 42 43 44 45 41 H 0.000000 42 H 4.291289 0.000000 43 H 4.953930 2.522943 0.000000 44 H 4.477061 5.989578 4.533642 0.000000 45 H 4.567113 7.200578 6.087145 1.772236 0.000000 46 H 3.494833 6.393030 6.056472 4.767275 4.408127 47 H 4.896584 6.872468 5.984034 4.909721 4.823195 48 H 3.556774 5.130745 4.542090 4.415794 4.737550 46 47 48 46 H 0.000000 47 H 1.775401 0.000000 48 H 1.774650 1.771091 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2295883 0.0722156 0.0655256 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2349474152 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-53453.chk" B after Tr= 0.000014 0.000007 -0.000011 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40649283. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 1275. Iteration 1 A*A^-1 deviation from orthogonality is 2.52D-15 for 1650 1458. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 1275. Iteration 1 A^-1*A deviation from orthogonality is 2.90D-15 for 1350 735. Error on total polarization charges = 0.00935 SCF Done: E(RAPF) = -1794.20712089 A.U. after 4 cycles NFock= 4 Conv=0.32D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000000 0.000000200 0.000000066 2 9 0.000000113 0.000000885 0.000000429 3 9 -0.000000096 0.000000706 0.000000160 4 8 -0.000000072 0.000000175 -0.000000124 5 7 0.000000494 -0.000000168 0.000000489 6 7 0.000000236 -0.000000325 0.000000481 7 7 0.000000531 -0.000000203 0.000000633 8 7 0.000000020 -0.000000151 -0.000000205 9 7 -0.000000408 -0.000001660 -0.000000836 10 6 0.000000455 -0.000000418 0.000000443 11 6 0.000000449 0.000000152 0.000000626 12 6 0.000000372 0.000000270 0.000000363 13 6 0.000000078 0.000000135 0.000000275 14 6 -0.000000075 0.000000345 0.000000017 15 6 -0.000000315 0.000000625 -0.000000189 16 6 -0.000000254 0.000000265 -0.000000017 17 6 -0.000000114 -0.000000083 -0.000000216 18 6 -0.000000189 -0.000000192 -0.000000207 19 6 -0.000000472 -0.000001382 -0.000000827 20 6 -0.000000209 -0.000000533 -0.000000452 21 6 -0.000000206 -0.000000776 -0.000000346 22 6 -0.000000303 -0.000001030 -0.000000482 23 6 -0.000000232 -0.000001170 -0.000000584 24 6 -0.000000339 -0.000000907 -0.000000609 25 6 -0.000000320 -0.000000589 -0.000000522 26 6 0.000000153 0.000000503 0.000000293 27 6 0.000000085 0.000000455 0.000000086 28 6 0.000000042 0.000000808 -0.000000012 29 6 0.000000124 0.000000939 0.000000474 30 6 0.000000239 0.000000978 0.000000460 31 6 0.000000197 0.000000866 0.000000095 32 1 0.000000508 -0.000000662 0.000000511 33 1 0.000000539 0.000000275 0.000000732 34 1 -0.000000085 -0.000000066 -0.000000126 35 1 0.000000054 0.000000580 0.000000188 36 1 -0.000000138 -0.000000180 -0.000000220 37 1 -0.000000105 -0.000000731 -0.000000273 38 1 -0.000000236 -0.000001209 -0.000000504 39 1 -0.000000415 -0.000000961 -0.000000726 40 1 -0.000000300 -0.000000467 -0.000000475 41 1 -0.000000031 0.000000273 0.000000046 42 1 0.000000155 0.000001125 0.000000449 43 1 0.000000313 0.000001167 0.000000586 44 1 0.000000355 0.000000256 0.000000572 45 1 0.000000250 -0.000000021 0.000000289 46 1 -0.000000297 0.000000432 -0.000000331 47 1 -0.000000311 0.000000691 -0.000000305 48 1 -0.000000238 0.000000778 -0.000000177 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001660 RMS 0.000000499 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000413 RMS 0.000000058 Search for a local minimum. Step number 261 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 261 DE= -5.32D-11 DEPred=-1.20D-11 R= 4.43D+00 Trust test= 4.43D+00 RLast= 6.90D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 ITU= 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 0 0 -1 0 -1 -1 0 ITU= -1 -1 -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 -1 0 0 -1 0 -1 ITU= 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 -1 -1 0 0 -1 ITU= 0 -1 -1 -1 0 -1 0 0 0 -1 -1 0 -1 -1 0 0 -1 0 0 -1 Eigenvalues --- 0.00222 0.00286 0.00302 0.00402 0.00504 Eigenvalues --- 0.00813 0.00948 0.01268 0.01473 0.01637 Eigenvalues --- 0.01795 0.01929 0.02049 0.02068 0.02079 Eigenvalues --- 0.02129 0.02143 0.02154 0.02175 0.02186 Eigenvalues --- 0.02195 0.02202 0.02213 0.02229 0.02234 Eigenvalues --- 0.02255 0.02268 0.02290 0.02305 0.02413 Eigenvalues --- 0.02476 0.02502 0.03123 0.04586 0.04694 Eigenvalues --- 0.04884 0.05088 0.05497 0.05563 0.05582 Eigenvalues --- 0.05801 0.06104 0.06284 0.06627 0.07318 Eigenvalues --- 0.07400 0.08459 0.08638 0.09900 0.12600 Eigenvalues --- 0.15078 0.15507 0.15784 0.15944 0.15959 Eigenvalues --- 0.15994 0.16001 0.16002 0.16011 0.16021 Eigenvalues --- 0.16026 0.16121 0.16191 0.16967 0.18637 Eigenvalues --- 0.19119 0.19349 0.20690 0.21998 0.22062 Eigenvalues --- 0.22355 0.22818 0.23015 0.23409 0.23760 Eigenvalues --- 0.23982 0.24477 0.24678 0.24852 0.24981 Eigenvalues --- 0.25087 0.25173 0.25808 0.26404 0.26583 Eigenvalues --- 0.27226 0.28521 0.29405 0.30088 0.31096 Eigenvalues --- 0.32188 0.33623 0.34445 0.34502 0.34532 Eigenvalues --- 0.34671 0.34741 0.34816 0.34997 0.35354 Eigenvalues --- 0.35415 0.35439 0.35466 0.35496 0.35577 Eigenvalues --- 0.35686 0.35982 0.36126 0.36543 0.37110 Eigenvalues --- 0.39627 0.40892 0.41299 0.42137 0.42340 Eigenvalues --- 0.42872 0.44216 0.45320 0.45568 0.46570 Eigenvalues --- 0.46785 0.46879 0.47225 0.47366 0.47549 Eigenvalues --- 0.47935 0.48504 0.49181 0.51298 0.51475 Eigenvalues --- 0.52637 0.53756 0.54057 0.56218 0.59269 Eigenvalues --- 0.65091 0.67583 1.26679 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 261 260 259 258 257 256 255 254 253 252 RFO step: Lambda=-3.66355068D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.21648125D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001491 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28399 -0.00000 0.00000 -0.00000 -0.00000 3.28399 R2 3.24078 -0.00000 0.00000 -0.00000 -0.00000 3.24078 R3 2.56039 0.00000 0.00000 0.00000 0.00000 2.56040 R4 2.54003 -0.00000 0.00000 -0.00000 -0.00000 2.54003 R5 2.65202 -0.00000 0.00000 -0.00000 -0.00000 2.65202 R6 1.84701 -0.00000 0.00000 0.00000 0.00000 1.84701 R7 2.55187 -0.00000 0.00000 -0.00000 -0.00000 2.55187 R8 2.54375 0.00000 0.00000 0.00000 0.00000 2.54375 R9 2.73198 -0.00000 0.00000 -0.00000 -0.00000 2.73198 R10 2.49770 0.00000 0.00000 0.00000 0.00000 2.49770 R11 2.56659 0.00000 0.00000 0.00000 0.00000 2.56659 R12 2.49785 -0.00000 0.00000 -0.00000 -0.00000 2.49785 R13 2.46561 0.00000 0.00000 0.00000 0.00000 2.46561 R14 2.60519 -0.00000 0.00000 0.00000 0.00000 2.60519 R15 2.19787 0.00000 0.00000 0.00000 0.00000 2.19787 R16 2.04441 0.00000 0.00000 0.00000 0.00000 2.04441 R17 2.04293 -0.00000 0.00000 -0.00000 -0.00000 2.04293 R18 2.93706 0.00000 0.00000 0.00000 0.00000 2.93706 R19 2.06209 -0.00000 0.00000 -0.00000 -0.00000 2.06209 R20 2.06233 -0.00000 0.00000 -0.00000 -0.00000 2.06233 R21 2.95973 0.00000 0.00000 0.00000 0.00000 2.95973 R22 2.88182 0.00000 0.00000 0.00000 0.00000 2.88182 R23 2.89967 0.00000 0.00000 0.00000 0.00000 2.89967 R24 2.84265 -0.00000 0.00000 0.00000 0.00000 2.84265 R25 2.06638 -0.00000 0.00000 -0.00000 -0.00000 2.06638 R26 2.06435 0.00000 0.00000 0.00000 0.00000 2.06435 R27 2.06555 -0.00000 0.00000 -0.00000 -0.00000 2.06555 R28 2.06492 0.00000 0.00000 0.00000 0.00000 2.06492 R29 2.59246 0.00000 0.00000 0.00000 0.00000 2.59246 R30 2.04197 -0.00000 0.00000 -0.00000 -0.00000 2.04197 R31 2.77702 -0.00000 0.00000 -0.00000 -0.00000 2.77702 R32 2.70086 -0.00000 0.00000 -0.00000 -0.00000 2.70086 R33 2.65142 0.00000 0.00000 0.00000 0.00000 2.65142 R34 2.65026 0.00000 0.00000 -0.00000 -0.00000 2.65026 R35 2.61765 -0.00000 0.00000 -0.00000 -0.00000 2.61765 R36 2.05050 -0.00000 0.00000 -0.00000 -0.00000 2.05050 R37 2.65080 0.00000 0.00000 0.00000 0.00000 2.65080 R38 2.04971 0.00000 0.00000 0.00000 0.00000 2.04971 R39 2.64891 0.00000 0.00000 -0.00000 -0.00000 2.64891 R40 2.61958 0.00000 0.00000 0.00000 0.00000 2.61958 R41 2.04993 0.00000 0.00000 0.00000 0.00000 2.04993 R42 2.04882 -0.00000 0.00000 -0.00000 -0.00000 2.04882 R43 2.63789 0.00000 0.00000 0.00000 0.00000 2.63789 R44 2.63943 0.00000 0.00000 0.00000 0.00000 2.63943 R45 2.62049 0.00000 0.00000 0.00000 0.00000 2.62049 R46 2.04610 0.00000 0.00000 0.00000 0.00000 2.04610 R47 2.61997 -0.00000 0.00000 -0.00000 -0.00000 2.61997 R48 2.62934 -0.00000 0.00000 -0.00000 -0.00000 2.62934 R49 2.04877 -0.00000 0.00000 -0.00000 -0.00000 2.04877 R50 2.61846 -0.00000 0.00000 -0.00000 -0.00000 2.61846 R51 2.04931 -0.00000 0.00000 -0.00000 -0.00000 2.04931 A1 1.56409 -0.00000 0.00000 0.00000 0.00000 1.56409 A2 1.85758 -0.00000 0.00000 -0.00000 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0.00008 0.00000 0.00000 0.00000 0.00000 0.00008 D104 3.14111 0.00000 0.00000 0.00000 0.00000 3.14111 D105 -0.01083 -0.00000 0.00000 -0.00000 -0.00000 -0.01083 D106 3.12856 -0.00000 0.00000 -0.00000 -0.00000 3.12856 D107 -3.13885 -0.00000 0.00000 -0.00000 -0.00000 -3.13886 D108 0.00054 -0.00000 0.00000 -0.00000 -0.00000 0.00054 D109 3.14109 0.00000 0.00000 0.00000 0.00000 3.14109 D110 -0.00063 -0.00000 0.00000 -0.00000 -0.00000 -0.00063 D111 0.00006 0.00000 0.00000 0.00000 0.00000 0.00006 D112 3.14153 -0.00000 0.00000 0.00000 0.00000 3.14153 D113 -3.14116 -0.00000 0.00000 -0.00000 -0.00000 -3.14116 D114 0.00016 -0.00000 0.00000 -0.00000 -0.00000 0.00016 D115 0.00055 -0.00000 0.00000 -0.00000 -0.00000 0.00055 D116 -3.14131 -0.00000 0.00000 -0.00000 -0.00000 -3.14131 D117 0.00006 0.00000 0.00000 0.00000 0.00000 0.00006 D118 -3.14080 0.00000 0.00000 0.00000 0.00000 -3.14080 D119 -3.14126 -0.00000 0.00000 0.00000 0.00000 -3.14126 D120 0.00106 0.00000 0.00000 0.00000 0.00000 0.00106 D121 3.13882 0.00000 0.00000 0.00000 0.00000 3.13882 D122 -0.00061 0.00000 0.00000 0.00000 0.00000 -0.00061 D123 -0.00349 0.00000 0.00000 0.00000 0.00000 -0.00349 D124 3.14026 0.00000 0.00000 0.00000 0.00000 3.14026 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000096 0.000006 NO RMS Displacement 0.000015 0.000004 NO Predicted change in Energy=-5.963844D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965007 7.977803 6.696179 2 9 0 -2.000555 10.814037 2.790445 3 9 0 2.384591 9.355872 -0.047431 4 8 0 1.084284 8.430107 4.473323 5 7 0 1.112236 11.209730 5.093614 6 7 0 2.117113 10.937274 5.953586 7 7 0 2.694603 12.634667 4.573017 8 7 0 -0.488045 7.380431 6.491700 9 7 0 3.764726 4.202472 11.976112 10 6 0 3.038858 11.816495 5.600996 11 6 0 1.474421 12.219244 4.280176 12 6 0 -0.110567 10.438700 5.111384 13 6 0 -0.054000 9.196426 4.179094 14 6 0 -1.351654 8.342118 4.377333 15 6 0 -1.365910 7.116380 3.454369 16 6 0 -1.473553 7.894172 5.808173 17 6 0 -2.183212 7.277918 8.052647 18 6 0 -0.863216 7.031636 7.771603 19 6 0 2.980870 4.684908 11.265098 20 6 0 0.124510 6.436284 8.682369 21 6 0 -0.109847 6.366555 10.063973 22 6 0 0.820457 5.791095 10.913778 23 6 0 2.016713 5.277023 10.391876 24 6 0 2.266433 5.348602 9.014412 25 6 0 1.326449 5.923446 8.173223 26 6 0 0.067773 9.647530 2.727445 27 6 0 1.184455 9.289981 1.969985 28 6 0 1.297012 9.716446 0.655299 29 6 0 0.330567 10.498858 0.042114 30 6 0 -0.788110 10.862855 0.785097 31 6 0 -0.898399 10.436320 2.098821 32 1 0 3.991820 11.872384 6.110067 33 1 0 0.826381 12.616672 3.511537 34 1 0 0.907644 7.989445 5.327673 35 1 0 -2.211413 8.975232 4.141369 36 1 0 -2.733406 7.070019 8.959112 37 1 0 -1.019843 6.780939 10.485376 38 1 0 0.631561 5.744501 11.980849 39 1 0 3.191774 4.951543 8.610889 40 1 0 1.515269 5.972374 7.106723 41 1 0 1.959305 8.679498 2.416378 42 1 0 0.452555 10.813418 -0.988216 43 1 0 -1.576566 11.472912 0.358251 44 1 0 -0.940309 11.089425 4.830622 45 1 0 -0.256494 10.114575 6.143208 46 1 0 -0.483928 6.497377 3.634077 47 1 0 -2.259255 6.513443 3.636411 48 1 0 -1.368450 7.423871 2.405821 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.922311 0.000000 3 F 8.717428 5.423033 0.000000 4 O 4.641382 4.246343 4.794273 0.000000 5 N 5.444031 3.892380 5.611241 2.848130 0.000000 6 N 5.927719 5.193826 6.211649 3.089304 1.350393 7 N 7.630556 5.341981 5.674077 4.503486 2.192111 8 N 2.556170 5.270353 7.410441 2.765481 4.379392 9 N 9.349873 12.701485 13.154007 9.019396 10.173797 10 C 7.209811 5.856603 6.195762 4.069352 2.082660 11 C 6.598137 4.033529 5.268349 3.814062 1.346097 12 C 4.088449 3.016569 5.831955 2.422651 1.445700 13 C 4.036672 2.886882 4.882177 1.403391 2.499969 14 C 2.848277 3.008266 5.879265 2.439416 3.847988 15 C 3.715978 3.810018 5.598588 2.961013 5.058047 16 C 1.737810 4.232023 7.163095 2.934549 4.264953 17 C 1.714949 6.342576 9.528587 4.981529 5.922415 18 C 2.543481 6.357046 8.779955 4.077638 5.341395 19 C 8.189727 11.584496 12.253438 7.984469 9.173457 20 C 3.983259 7.641687 9.478469 4.755267 6.053144 21 C 4.700010 8.732644 10.835069 6.077792 7.046580 22 C 6.074502 9.958744 11.631950 6.965160 7.957452 23 C 6.765347 10.226373 11.213896 6.770570 8.005414 24 C 6.297211 9.317506 9.909045 5.613790 7.145464 25 C 4.981831 7.997571 8.971085 4.475629 6.121656 26 C 5.266553 2.375434 3.626658 2.358708 3.021610 27 C 6.424699 3.624940 2.348326 2.648796 3.667112 28 C 7.594729 4.078909 1.344125 4.034505 4.686435 29 C 7.841754 3.617567 2.352329 4.948074 5.160814 30 C 6.928441 2.343892 3.609727 4.798660 4.721754 31 C 5.608108 1.354903 4.068389 3.687030 3.689119 32 H 7.994293 6.931705 6.843303 4.793950 3.124786 33 H 6.784959 3.429436 5.072188 4.303356 2.136391 34 H 4.107356 4.782621 5.739358 0.977393 3.235255 35 H 2.844261 2.291432 6.230103 3.356930 4.116600 36 H 2.449199 7.253081 10.608338 6.045403 6.846038 37 H 4.424270 8.742977 11.364879 6.579657 7.295961 38 H 6.771313 10.820894 12.680482 7.986262 8.805326 39 H 7.122522 9.757391 9.747623 5.801842 7.473995 40 H 4.925766 7.377871 7.961513 3.627808 5.625384 41 H 6.561853 4.514052 2.590116 2.249196 3.779840 42 H 8.875267 4.505111 2.596590 5.992300 6.130326 43 H 7.369727 2.555279 4.509679 5.768241 5.451842 44 H 4.154744 2.315660 6.152688 3.361341 2.072819 45 H 3.493939 3.843438 6.773107 2.724635 2.043143 46 H 4.209974 4.652464 5.472924 2.626608 5.185003 47 H 3.464768 4.390637 6.573842 3.943764 5.962005 48 H 4.611183 3.469974 4.882252 3.361991 5.264101 6 7 8 9 10 6 N 0.000000 7 N 2.262876 0.000000 8 N 4.441571 6.435650 0.000000 9 N 9.183845 11.271774 7.633104 0.000000 10 C 1.321727 1.358182 5.736816 9.957024 0.000000 11 C 2.203814 1.321808 5.670645 11.346434 2.086681 12 C 2.433194 3.602927 3.376503 10.051514 3.472307 13 C 3.300470 4.419445 2.972269 10.015775 4.295618 14 C 4.609962 5.902242 2.478146 10.052635 5.731077 15 C 5.742540 6.941947 3.172656 10.365056 6.789777 16 C 4.708980 6.432062 1.304747 8.894476 5.982423 17 C 6.024097 8.037143 2.306654 7.760794 7.340251 18 C 5.238469 7.367699 1.378609 6.862938 6.544661 19 C 8.249262 10.395411 6.487260 1.163064 9.107411 20 C 5.628111 7.868424 2.462858 5.393499 6.850908 21 C 6.538051 8.792313 3.732575 4.832375 7.715850 22 C 7.264158 9.515889 4.877801 3.510128 8.333810 23 C 7.193535 9.404976 5.090139 2.592299 8.170801 24 C 6.373713 8.543773 4.252006 3.511433 7.354025 25 C 5.539893 7.737817 2.871013 4.834140 6.654075 26 C 4.033760 4.385130 4.429253 11.351385 4.667875 27 C 4.410499 4.499250 5.185513 11.517948 4.796491 28 C 5.498620 5.081121 6.535057 12.831770 5.648376 29 C 6.191079 5.538902 7.210539 13.923299 6.322356 30 C 5.929514 5.442145 6.691983 13.795936 6.224789 31 C 4.919703 4.885083 5.366957 12.576426 5.447211 32 H 2.100819 2.150900 6.355507 9.658654 1.081856 33 H 3.232641 2.148794 6.166628 12.291528 3.146614 34 H 3.247195 5.033966 1.916718 8.167364 4.388973 35 H 5.086244 6.135697 3.322264 10.948821 6.145619 36 H 6.893213 8.925604 3.350540 7.716919 8.192985 37 H 6.903097 9.111489 4.073285 5.635858 8.104754 38 H 8.093186 10.325042 5.836141 3.492077 9.130537 39 H 6.636651 8.693790 4.891987 3.494869 7.497359 40 H 5.132463 7.224725 2.524708 5.648324 6.224330 41 H 4.199321 4.564550 4.928017 10.709427 4.598693 42 H 7.139657 6.266661 8.283675 14.924774 7.149325 43 H 6.725915 6.112022 7.453353 14.709296 6.993323 44 H 3.260679 3.958120 4.089054 10.982965 4.117751 45 H 2.519286 4.186327 2.765973 9.227456 3.748316 46 H 5.644309 6.975027 2.990954 9.638838 6.676212 47 H 6.640194 7.930153 3.470090 10.544172 7.749320 48 H 6.089317 6.953958 4.179881 11.327726 6.994902 11 12 13 14 15 11 C 0.000000 12 C 2.524565 0.000000 13 C 3.388763 1.554224 0.000000 14 C 4.798775 2.544560 1.566221 0.000000 15 C 5.898191 3.919107 2.563772 1.534438 0.000000 16 C 5.452666 2.969490 2.522874 1.504267 2.481318 17 C 7.212941 4.789304 4.818572 3.915603 4.673140 18 C 6.675768 4.387634 4.271683 3.671104 4.347228 19 C 10.383869 8.973923 8.931723 8.921169 9.263586 20 C 7.392170 5.369034 5.284859 4.934025 5.478674 21 C 8.379509 6.411747 6.530168 6.146772 6.769549 22 C 9.260315 7.492317 7.597166 7.345128 7.885389 23 C 9.265062 7.684518 7.632053 7.544231 7.934379 24 C 8.381288 6.840530 6.600792 6.599560 6.872629 25 C 7.403701 5.641578 5.345195 5.237461 5.562326 26 C 3.317129 2.518118 1.524994 2.537912 2.998430 27 C 3.741877 3.586785 2.534301 3.622929 3.665010 28 C 4.408538 4.728596 3.809564 4.770507 4.656854 29 C 4.714796 5.088784 4.354173 5.125965 5.095359 30 C 4.378860 4.399515 3.851639 4.424461 4.636264 31 C 3.683396 3.113876 2.564738 3.127737 3.616363 32 H 3.131471 4.458967 5.220925 6.634595 7.640521 33 H 1.081069 2.860235 3.594271 4.874961 5.921370 34 H 4.394278 2.661275 1.923745 2.476278 3.072549 35 H 4.912052 2.737924 2.169051 1.093480 2.154571 36 H 8.130975 5.747374 5.877874 4.951785 5.672247 37 H 8.619804 6.563977 6.821777 6.313127 7.047506 38 H 10.096190 8.353191 8.558806 8.276123 8.864130 39 H 8.632720 7.298006 6.942254 7.075432 7.214479 40 H 6.856706 5.154881 4.629053 4.613514 4.790577 41 H 4.029722 3.826515 2.725395 3.862851 3.818091 42 H 5.547659 6.136990 5.438046 6.176698 6.058999 43 H 5.024642 5.080455 4.701003 5.099556 5.348803 44 H 2.722205 1.091211 2.189402 2.814671 4.226145 45 H 3.300998 1.091336 2.177555 2.731171 4.177300 46 H 6.082133 4.225620 2.786888 2.169895 1.092406 47 H 6.849155 4.711693 3.515118 2.171810 1.093040 48 H 5.881388 4.241644 2.830941 2.174930 1.092708 16 17 18 19 20 16 C 0.000000 17 C 2.433321 0.000000 18 C 2.229695 1.371871 0.000000 19 C 7.740755 6.611451 5.699880 0.000000 20 C 3.597256 2.535839 1.469538 4.230437 0.000000 21 C 4.722832 3.029003 2.502969 3.717952 1.403073 22 C 5.979350 4.406670 3.774514 2.452440 2.424829 23 C 6.327856 5.207201 4.270654 1.429236 2.801202 24 C 5.545033 4.944349 3.764555 2.452855 2.425106 25 C 4.161399 3.763888 2.486768 3.718974 1.402459 26 C 3.865337 6.248181 5.757879 10.295885 6.765828 27 C 4.872881 7.237980 6.553766 10.527722 7.370425 28 C 6.127709 8.531068 7.906742 11.862528 8.750318 29 C 6.579261 8.992340 8.555218 12.914391 9.549920 30 C 5.874879 8.222857 7.968385 12.735881 9.099138 31 C 4.533499 6.861071 6.616160 11.495569 7.771083 32 H 6.766654 7.938120 7.054425 8.902593 7.150104 33 H 5.732908 7.627688 7.224647 11.299221 8.088715 34 H 2.431061 4.181524 3.166408 7.104312 3.778835 35 H 2.119283 4.263773 4.332874 9.803784 5.702935 36 H 3.492116 1.080562 2.215685 6.607516 2.940389 37 H 4.829221 2.742004 2.729826 4.583341 2.163138 38 H 6.866915 5.070018 4.648529 2.674751 3.408171 39 H 6.187048 5.883378 4.634019 2.675892 3.408471 40 H 3.783200 4.034598 2.687246 4.593216 2.152228 41 H 4.889327 7.133891 6.273796 9.762182 6.903704 42 H 7.643480 10.059037 9.631592 13.931788 10.620128 43 H 6.520708 8.784630 8.671308 13.631086 9.876853 44 H 3.383726 5.143330 5.012082 9.889184 6.133638 45 H 2.554148 3.924898 3.538968 8.136065 4.485791 46 H 2.767144 4.797975 4.189083 8.574517 5.085193 47 H 2.690778 4.482560 4.395141 9.433945 5.581217 48 H 3.436310 5.707169 5.403770 10.242328 6.526815 21 22 23 24 25 21 C 0.000000 22 C 1.385203 0.000000 23 C 2.411816 1.402741 0.000000 24 C 2.790074 2.427806 1.401745 0.000000 25 C 2.415414 2.790016 2.411793 1.386223 0.000000 26 C 8.038717 9.080455 9.035662 7.927221 6.716365 27 C 8.702544 9.610730 9.366148 8.144268 7.059312 28 C 10.085839 10.994175 10.725081 9.481171 8.420623 29 C 10.849311 11.857323 11.714445 10.524963 9.383023 30 C 10.333165 11.441173 11.461185 10.366236 9.135291 31 C 8.979334 10.111185 10.192692 9.150215 7.887607 32 H 7.922827 8.373485 8.107632 7.346558 6.837446 33 H 9.103565 10.068849 10.130468 9.229313 8.171943 34 H 5.108972 6.003742 5.850933 4.734174 3.541314 35 H 6.804337 8.074434 8.403727 7.546529 6.171362 36 H 2.932344 4.252800 5.275535 5.288168 4.291232 37 H 1.085076 2.133078 3.389864 3.874911 3.403885 38 H 2.147336 1.084662 2.159171 3.410175 3.874649 39 H 3.874843 3.410468 2.158384 1.084778 2.148391 40 H 3.397309 3.874184 3.395171 2.143039 1.084191 41 H 8.253290 9.046859 8.671142 7.397517 6.413860 42 H 11.926515 12.923488 12.751656 11.541531 10.421491 43 H 11.064681 12.224889 12.327786 11.278516 10.014882 44 H 7.098108 8.256960 8.570621 7.793866 6.557326 45 H 5.426007 6.527682 6.827924 6.109294 4.918560 46 H 6.442097 7.429287 7.308236 6.150786 4.920438 47 H 6.779018 7.935143 8.090052 7.124718 5.812748 48 H 7.832579 8.935469 8.935623 7.822569 6.540389 26 27 28 29 30 26 C 0.000000 27 C 1.395911 0.000000 28 C 2.410304 1.386701 0.000000 29 C 2.829280 2.430473 1.386428 0.000000 30 C 2.445868 2.787276 2.383030 1.391386 0.000000 31 C 1.396728 2.380961 2.724299 2.396730 1.385629 32 H 5.638284 5.629421 6.454808 7.218823 7.226491 33 H 3.163241 3.683947 4.097669 4.094858 3.621592 34 H 3.196218 3.611383 4.996520 5.879397 5.636228 35 H 2.765114 4.043006 5.001113 5.058359 4.105299 36 H 7.302317 8.314190 9.602143 10.032832 9.218693 37 H 8.341807 9.146918 10.517387 11.167285 10.526688 38 H 10.058676 10.634543 12.020285 12.854100 12.391847 39 H 8.150251 8.182480 9.464979 10.601091 10.584239 40 H 5.897464 6.123890 7.462344 8.473564 8.317771 41 H 2.147496 1.082750 2.148322 3.405875 3.869937 42 H 3.913246 3.406977 2.148860 1.084163 2.164793 43 H 3.413056 3.871190 3.380956 2.164689 1.084449 44 H 2.742015 3.991975 4.931936 4.989359 4.054722 45 H 3.462761 4.491334 5.717432 6.141308 5.436166 46 H 3.324126 3.653949 4.733632 5.438516 5.221745 47 H 4.007964 4.727079 5.638554 5.959000 5.404780 48 H 2.666615 3.192122 3.927456 4.234302 3.845797 31 32 33 34 35 31 C 0.000000 32 H 6.485878 0.000000 33 H 3.118424 4.162490 0.000000 34 H 4.435592 5.020108 4.971537 0.000000 35 H 2.833865 7.123858 4.783824 3.479599 0.000000 36 H 7.858933 8.741191 8.550644 5.223977 5.207010 37 H 9.149365 8.377524 9.278942 5.637163 6.817711 38 H 11.045742 9.127341 10.908434 7.027144 8.943017 39 H 9.445599 7.402177 9.505403 5.022510 8.084622 40 H 7.129635 6.475858 7.585949 2.757318 5.630154 41 H 3.369531 5.288570 4.240781 3.171404 4.523046 42 H 3.390734 8.002089 4.862021 6.933425 6.065336 43 H 2.136356 8.015602 4.126203 6.557514 4.577490 44 H 2.809099 5.155181 2.682100 3.643057 2.561365 45 H 4.107631 4.597734 3.789301 2.556656 3.021121 46 H 4.247831 7.419807 6.259209 2.651605 3.062893 47 H 4.427762 8.597276 6.840040 3.881778 2.513498 48 H 3.064319 7.889436 5.745004 3.746692 2.475770 36 37 38 39 40 36 H 0.000000 37 H 2.312866 0.000000 38 H 4.712843 2.457188 0.000000 39 H 6.302139 4.959649 4.305822 0.000000 40 H 4.763130 4.300683 4.958828 2.472909 0.000000 41 H 8.210927 8.808439 10.092384 7.334071 5.433694 42 H 11.095617 12.250394 13.925609 11.576170 9.491739 43 H 9.731318 11.175116 13.144401 11.548652 9.238898 44 H 6.034505 7.109545 9.064476 8.308919 6.115122 45 H 4.830499 5.527228 7.346035 6.681085 4.607096 46 H 5.808964 6.878075 8.454569 6.377229 4.041248 47 H 5.372685 6.965345 8.864408 7.543122 5.155857 48 H 6.703278 8.112589 9.924791 8.087702 5.702732 41 42 43 44 45 41 H 0.000000 42 H 4.291289 0.000000 43 H 4.953930 2.522942 0.000000 44 H 4.477062 5.989585 4.533650 0.000000 45 H 4.567108 7.200579 6.087150 1.772236 0.000000 46 H 3.494829 6.393027 6.056471 4.767275 4.408127 47 H 4.896583 6.872472 5.984039 4.909722 4.823197 48 H 3.556777 5.130748 4.542091 4.415796 4.737552 46 47 48 46 H 0.000000 47 H 1.775401 0.000000 48 H 1.774650 1.771091 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2295882 0.0722157 0.0655256 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2351285133 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-53453.chk" B after Tr= -0.000007 -0.000005 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= 40649283. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 2407. Iteration 1 A*A^-1 deviation from orthogonality is 2.82D-15 for 1362 733. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 368. Iteration 1 A^-1*A deviation from orthogonality is 2.18D-15 for 2863 2403. Error on total polarization charges = 0.00935 SCF Done: E(RAPF) = -1794.20712089 A.U. after 3 cycles NFock= 3 Conv=0.75D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000036 0.000000277 -0.000000041 2 9 0.000000343 0.000000755 0.000000541 3 9 0.000000022 0.000000690 0.000000056 4 8 -0.000000018 -0.000000023 0.000000071 5 7 0.000000271 0.000000044 0.000000434 6 7 0.000000434 -0.000000368 0.000000342 7 7 0.000000562 -0.000000176 0.000000714 8 7 -0.000000216 0.000000008 -0.000000213 9 7 -0.000000435 -0.000001671 -0.000000853 10 6 0.000000485 -0.000000372 0.000000541 11 6 0.000000547 -0.000000010 0.000000633 12 6 0.000000202 0.000000021 0.000000339 13 6 0.000000048 0.000000342 0.000000020 14 6 -0.000000018 0.000000507 0.000000022 15 6 -0.000000219 0.000000604 -0.000000220 16 6 0.000000009 0.000000136 -0.000000114 17 6 -0.000000136 -0.000000111 -0.000000142 18 6 -0.000000164 -0.000000298 -0.000000198 19 6 -0.000000514 -0.000001319 -0.000000872 20 6 -0.000000198 -0.000000553 -0.000000320 21 6 -0.000000170 -0.000000756 -0.000000347 22 6 -0.000000086 -0.000001102 -0.000000550 23 6 -0.000000335 -0.000001135 -0.000000589 24 6 -0.000000383 -0.000000932 -0.000000494 25 6 -0.000000246 -0.000000667 -0.000000482 26 6 0.000000002 0.000000563 0.000000143 27 6 -0.000000023 0.000000540 0.000000125 28 6 0.000000037 0.000000675 0.000000307 29 6 0.000000157 0.000000989 0.000000270 30 6 0.000000188 0.000001009 0.000000446 31 6 0.000000216 0.000000689 0.000000541 32 1 0.000000476 -0.000000619 0.000000506 33 1 0.000000524 0.000000282 0.000000717 34 1 -0.000000079 -0.000000038 -0.000000116 35 1 0.000000024 0.000000619 0.000000110 36 1 -0.000000095 -0.000000196 -0.000000150 37 1 -0.000000126 -0.000000676 -0.000000283 38 1 -0.000000221 -0.000001190 -0.000000529 39 1 -0.000000460 -0.000000976 -0.000000717 40 1 -0.000000343 -0.000000469 -0.000000505 41 1 -0.000000080 0.000000348 -0.000000059 42 1 0.000000156 0.000001147 0.000000379 43 1 0.000000264 0.000001196 0.000000572 44 1 0.000000331 0.000000331 0.000000436 45 1 0.000000236 -0.000000050 0.000000305 46 1 -0.000000357 0.000000449 -0.000000348 47 1 -0.000000345 0.000000695 -0.000000286 48 1 -0.000000233 0.000000792 -0.000000139 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001671 RMS 0.000000498 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000352 RMS 0.000000055 Search for a local minimum. Step number 262 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 262 DE= 2.09D-11 DEPred=-5.96D-12 R=-3.51D+00 Trust test=-3.51D+00 RLast= 4.46D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 0 -1 ITU= -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 0 0 -1 0 -1 -1 ITU= 0 -1 -1 -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 -1 0 0 -1 0 ITU= -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 -1 -1 0 0 ITU= -1 0 -1 -1 -1 0 -1 0 0 0 -1 -1 0 -1 -1 0 0 -1 0 0 Eigenvalues --- 0.00222 0.00286 0.00302 0.00402 0.00504 Eigenvalues --- 0.00813 0.00948 0.01268 0.01473 0.01637 Eigenvalues --- 0.01795 0.01929 0.02049 0.02068 0.02079 Eigenvalues --- 0.02129 0.02143 0.02154 0.02175 0.02186 Eigenvalues --- 0.02195 0.02202 0.02213 0.02229 0.02234 Eigenvalues --- 0.02255 0.02268 0.02290 0.02305 0.02413 Eigenvalues --- 0.02476 0.02502 0.03123 0.04586 0.04694 Eigenvalues --- 0.04884 0.05088 0.05497 0.05563 0.05582 Eigenvalues --- 0.05801 0.06104 0.06284 0.06627 0.07318 Eigenvalues --- 0.07400 0.08459 0.08638 0.09900 0.12600 Eigenvalues --- 0.15078 0.15507 0.15784 0.15944 0.15959 Eigenvalues --- 0.15994 0.16001 0.16002 0.16011 0.16021 Eigenvalues --- 0.16026 0.16121 0.16191 0.16967 0.18637 Eigenvalues --- 0.19119 0.19349 0.20690 0.21998 0.22062 Eigenvalues --- 0.22355 0.22818 0.23015 0.23409 0.23760 Eigenvalues --- 0.23982 0.24477 0.24678 0.24852 0.24981 Eigenvalues --- 0.25087 0.25173 0.25808 0.26404 0.26583 Eigenvalues --- 0.27226 0.28521 0.29405 0.30088 0.31096 Eigenvalues --- 0.32188 0.33623 0.34445 0.34502 0.34532 Eigenvalues --- 0.34671 0.34741 0.34816 0.34997 0.35354 Eigenvalues --- 0.35415 0.35439 0.35466 0.35496 0.35577 Eigenvalues --- 0.35686 0.35982 0.36126 0.36543 0.37110 Eigenvalues --- 0.39627 0.40892 0.41299 0.42137 0.42340 Eigenvalues --- 0.42872 0.44216 0.45320 0.45568 0.46570 Eigenvalues --- 0.46785 0.46879 0.47225 0.47366 0.47549 Eigenvalues --- 0.47935 0.48504 0.49181 0.51298 0.51475 Eigenvalues --- 0.52637 0.53756 0.54057 0.56218 0.59269 Eigenvalues --- 0.65091 0.67583 1.26679 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 262 261 260 259 258 257 256 255 254 253 RFO step: Lambda=-4.25386082D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.21648122D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002136 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28399 0.00000 0.00000 0.00000 0.00000 3.28399 R2 3.24078 0.00000 0.00000 0.00000 0.00000 3.24078 R3 2.56040 -0.00000 0.00000 -0.00000 -0.00000 2.56040 R4 2.54003 0.00000 0.00000 0.00000 0.00000 2.54003 R5 2.65202 0.00000 0.00000 0.00000 0.00000 2.65202 R6 1.84701 -0.00000 0.00000 -0.00000 -0.00000 1.84701 R7 2.55187 0.00000 0.00000 0.00000 0.00000 2.55187 R8 2.54375 -0.00000 0.00000 -0.00000 -0.00000 2.54375 R9 2.73198 0.00000 0.00000 0.00000 0.00000 2.73198 R10 2.49770 0.00000 0.00000 -0.00000 -0.00000 2.49770 R11 2.56659 -0.00000 0.00000 -0.00000 -0.00000 2.56659 R12 2.49785 0.00000 0.00000 0.00000 0.00000 2.49785 R13 2.46561 -0.00000 0.00000 -0.00000 -0.00000 2.46561 R14 2.60519 0.00000 0.00000 -0.00000 -0.00000 2.60519 R15 2.19787 0.00000 0.00000 -0.00000 -0.00000 2.19787 R16 2.04441 -0.00000 0.00000 -0.00000 -0.00000 2.04441 R17 2.04293 0.00000 0.00000 0.00000 0.00000 2.04293 R18 2.93706 -0.00000 0.00000 -0.00000 -0.00000 2.93706 R19 2.06209 0.00000 0.00000 0.00000 0.00000 2.06209 R20 2.06233 0.00000 0.00000 0.00000 0.00000 2.06233 R21 2.95973 -0.00000 0.00000 -0.00000 -0.00000 2.95973 R22 2.88182 -0.00000 0.00000 -0.00000 -0.00000 2.88182 R23 2.89967 -0.00000 0.00000 -0.00000 -0.00000 2.89967 R24 2.84265 0.00000 0.00000 -0.00000 -0.00000 2.84265 R25 2.06638 0.00000 0.00000 0.00000 0.00000 2.06638 R26 2.06435 -0.00000 0.00000 -0.00000 -0.00000 2.06435 R27 2.06555 0.00000 0.00000 0.00000 0.00000 2.06555 R28 2.06492 -0.00000 0.00000 -0.00000 -0.00000 2.06492 R29 2.59246 0.00000 0.00000 -0.00000 -0.00000 2.59246 R30 2.04197 0.00000 0.00000 0.00000 0.00000 2.04197 R31 2.77702 0.00000 0.00000 0.00000 0.00000 2.77702 R32 2.70086 -0.00000 0.00000 -0.00000 -0.00000 2.70086 R33 2.65142 -0.00000 0.00000 -0.00000 -0.00000 2.65142 R34 2.65026 0.00000 0.00000 0.00000 0.00000 2.65026 R35 2.61765 -0.00000 0.00000 0.00000 0.00000 2.61765 R36 2.05050 0.00000 0.00000 0.00000 0.00000 2.05050 R37 2.65080 -0.00000 0.00000 -0.00000 -0.00000 2.65080 R38 2.04971 -0.00000 0.00000 -0.00000 -0.00000 2.04971 R39 2.64891 -0.00000 0.00000 -0.00000 -0.00000 2.64891 R40 2.61958 -0.00000 0.00000 -0.00000 -0.00000 2.61958 R41 2.04993 -0.00000 0.00000 -0.00000 -0.00000 2.04993 R42 2.04882 0.00000 0.00000 0.00000 0.00000 2.04882 R43 2.63789 -0.00000 0.00000 -0.00000 -0.00000 2.63789 R44 2.63943 -0.00000 0.00000 -0.00000 -0.00000 2.63943 R45 2.62049 -0.00000 0.00000 -0.00000 -0.00000 2.62049 R46 2.04610 -0.00000 0.00000 -0.00000 -0.00000 2.04610 R47 2.61997 0.00000 0.00000 0.00000 0.00000 2.61997 R48 2.62934 0.00000 0.00000 0.00000 0.00000 2.62934 R49 2.04877 0.00000 0.00000 0.00000 0.00000 2.04877 R50 2.61846 0.00000 0.00000 0.00000 0.00000 2.61846 R51 2.04931 0.00000 0.00000 0.00000 0.00000 2.04931 A1 1.56409 0.00000 0.00000 -0.00000 -0.00000 1.56409 A2 1.85758 -0.00000 0.00000 0.00000 0.00000 1.85758 A3 1.91338 -0.00000 0.00000 -0.00000 -0.00000 1.91338 A4 2.11061 0.00000 0.00000 0.00000 0.00000 2.11061 A5 2.25878 0.00000 0.00000 0.00000 0.00000 2.25878 A6 1.78733 0.00000 0.00000 0.00000 0.00000 1.78734 A7 1.78476 0.00000 0.00000 -0.00000 -0.00000 1.78476 A8 1.96107 0.00000 0.00000 0.00000 0.00000 1.96107 A9 2.01072 -0.00000 0.00000 -0.00000 -0.00000 2.01072 A10 2.12132 0.00000 0.00000 0.00000 0.00000 2.12132 A11 2.15113 0.00000 0.00000 -0.00000 -0.00000 2.15113 A12 1.92858 0.00000 0.00000 0.00000 0.00000 1.92858 A13 2.14607 -0.00000 0.00000 -0.00000 -0.00000 2.14607 A14 2.20848 -0.00000 0.00000 -0.00000 -0.00000 2.20848 A15 1.96939 0.00000 0.00000 0.00000 0.00000 1.96939 A16 1.89858 -0.00000 0.00000 -0.00000 -0.00000 1.89858 A17 1.85784 -0.00000 0.00000 0.00000 0.00000 1.85784 A18 1.92835 -0.00000 0.00000 -0.00000 -0.00000 1.92835 A19 1.91199 -0.00000 0.00000 0.00000 0.00000 1.91199 A20 1.89515 0.00000 0.00000 0.00000 0.00000 1.89515 A21 1.91794 0.00000 0.00000 0.00000 0.00000 1.91794 A22 1.92584 0.00000 0.00000 -0.00000 -0.00000 1.92584 A23 1.87164 0.00000 0.00000 0.00000 0.00000 1.87165 A24 1.90700 -0.00000 0.00000 -0.00000 -0.00000 1.90699 A25 1.91502 -0.00000 0.00000 -0.00000 -0.00000 1.91502 A26 1.92623 -0.00000 0.00000 -0.00000 -0.00000 1.92623 A27 1.94689 0.00000 0.00000 0.00000 0.00000 1.94689 A28 1.92833 -0.00000 0.00000 -0.00000 -0.00000 1.92833 A29 1.88421 -0.00000 0.00000 0.00000 0.00000 1.88421 A30 1.91082 0.00000 0.00000 0.00000 0.00000 1.91082 A31 1.90224 -0.00000 0.00000 -0.00000 -0.00000 1.90224 A32 1.89015 0.00000 0.00000 0.00000 0.00000 1.89015 A33 1.92431 0.00000 0.00000 0.00000 0.00000 1.92431 A34 1.92629 -0.00000 0.00000 -0.00000 -0.00000 1.92629 A35 1.93096 -0.00000 0.00000 -0.00000 -0.00000 1.93095 A36 1.89643 -0.00000 0.00000 0.00000 0.00000 1.89643 A37 1.89567 -0.00000 0.00000 0.00000 0.00000 1.89567 A38 1.88930 0.00000 0.00000 0.00000 0.00000 1.88930 A39 1.98177 -0.00000 0.00000 -0.00000 -0.00000 1.98177 A40 2.14274 -0.00000 0.00000 0.00000 0.00000 2.14274 A41 2.15838 0.00000 0.00000 0.00000 0.00000 2.15838 A42 1.92822 -0.00000 0.00000 -0.00000 -0.00000 1.92822 A43 2.10590 0.00000 0.00000 0.00000 0.00000 2.10590 A44 2.24879 -0.00000 0.00000 -0.00000 -0.00000 2.24879 A45 1.98955 -0.00000 0.00000 0.00000 0.00000 1.98955 A46 2.08860 0.00000 0.00000 0.00000 0.00000 2.08860 A47 2.20493 -0.00000 0.00000 -0.00000 -0.00000 2.20493 A48 2.11548 0.00000 0.00000 0.00000 0.00000 2.11548 A49 2.09345 0.00000 0.00000 -0.00000 -0.00000 2.09345 A50 2.07426 -0.00000 0.00000 0.00000 0.00000 2.07426 A51 2.10897 -0.00000 0.00000 -0.00000 -0.00000 2.10897 A52 2.09847 -0.00000 0.00000 -0.00000 -0.00000 2.09847 A53 2.07560 0.00000 0.00000 0.00000 0.00000 2.07560 A54 2.09063 0.00000 0.00000 -0.00000 -0.00000 2.09063 A55 2.09951 -0.00000 0.00000 0.00000 0.00000 2.09951 A56 2.09301 -0.00000 0.00000 0.00000 0.00000 2.09301 A57 2.09417 -0.00000 0.00000 -0.00000 -0.00000 2.09417 A58 2.09597 -0.00000 0.00000 -0.00000 -0.00000 2.09597 A59 2.09304 0.00000 0.00000 0.00000 0.00000 2.09304 A60 2.09057 0.00000 0.00000 -0.00000 -0.00000 2.09057 A61 2.09303 0.00000 0.00000 -0.00000 -0.00000 2.09303 A62 2.09958 -0.00000 0.00000 0.00000 0.00000 2.09958 A63 2.10886 -0.00000 0.00000 -0.00000 -0.00000 2.10886 A64 2.08274 -0.00000 0.00000 -0.00000 -0.00000 2.08274 A65 2.09156 0.00000 0.00000 0.00000 0.00000 2.09156 A66 2.09976 0.00000 0.00000 0.00000 0.00000 2.09976 A67 2.14152 -0.00000 0.00000 -0.00000 -0.00000 2.14152 A68 2.04182 0.00000 0.00000 0.00000 0.00000 2.04182 A69 2.09510 -0.00000 0.00000 -0.00000 -0.00000 2.09510 A70 2.08655 0.00000 0.00000 0.00000 0.00000 2.08655 A71 2.10154 -0.00000 0.00000 -0.00000 -0.00000 2.10154 A72 2.07013 0.00000 0.00000 0.00000 0.00000 2.07013 A73 2.07623 -0.00000 0.00000 -0.00000 -0.00000 2.07623 A74 2.13682 -0.00000 0.00000 0.00000 0.00000 2.13682 A75 2.06226 -0.00000 0.00000 -0.00000 -0.00000 2.06226 A76 2.10090 0.00000 0.00000 0.00000 0.00000 2.10090 A77 2.12003 0.00000 0.00000 0.00000 0.00000 2.12003 A78 2.08259 -0.00000 0.00000 -0.00000 -0.00000 2.08259 A79 2.11945 0.00000 0.00000 0.00000 0.00000 2.11945 A80 2.08114 0.00000 0.00000 -0.00000 -0.00000 2.08114 A81 2.08334 -0.00000 0.00000 -0.00000 -0.00000 2.08334 A82 2.05206 0.00000 0.00000 0.00000 0.00000 2.05206 A83 2.14778 0.00000 0.00000 0.00000 0.00000 2.14778 A84 3.14103 -0.00000 0.00000 0.00000 0.00000 3.14103 A85 3.14245 0.00000 0.00000 0.00000 0.00000 3.14245 D1 0.00082 0.00000 0.00000 -0.00000 -0.00000 0.00082 D2 3.11686 0.00000 0.00000 0.00000 0.00000 3.11687 D3 0.00676 -0.00000 0.00000 -0.00000 -0.00000 0.00676 D4 -3.11186 -0.00000 0.00000 0.00000 0.00000 -3.11186 D5 1.27052 -0.00000 0.00000 0.00000 0.00000 1.27053 D6 -0.83348 0.00000 0.00000 0.00000 0.00000 -0.83348 D7 -2.93207 -0.00000 0.00000 0.00000 0.00000 -2.93207 D8 0.00186 0.00000 0.00000 0.00000 0.00000 0.00187 D9 3.11518 0.00000 0.00000 0.00000 0.00000 3.11518 D10 -0.00285 -0.00000 0.00000 -0.00000 -0.00000 -0.00285 D11 -3.13384 -0.00000 0.00000 -0.00000 -0.00000 -3.13384 D12 -3.11304 -0.00000 0.00000 -0.00000 -0.00000 -3.11304 D13 0.03915 -0.00000 0.00000 -0.00000 -0.00000 0.03915 D14 -1.56341 -0.00000 0.00000 0.00000 0.00000 -1.56341 D15 2.57340 -0.00000 0.00000 0.00000 0.00000 2.57340 D16 0.53431 0.00000 0.00000 0.00000 0.00000 0.53431 D17 1.54370 -0.00000 0.00000 0.00000 0.00000 1.54370 D18 -0.60267 0.00000 0.00000 0.00000 0.00000 -0.60267 D19 -2.64176 0.00000 0.00000 0.00000 0.00000 -2.64176 D20 -0.00034 -0.00000 0.00000 -0.00000 -0.00000 -0.00034 D21 3.13368 -0.00000 0.00000 -0.00000 -0.00000 3.13367 D22 -0.00129 0.00000 0.00000 0.00000 0.00000 -0.00129 D23 -3.13516 0.00000 0.00000 0.00000 0.00000 -3.13516 D24 0.00243 0.00000 0.00000 0.00000 0.00000 0.00243 D25 3.13295 -0.00000 0.00000 -0.00000 -0.00000 3.13295 D26 -0.00822 -0.00000 0.00000 0.00000 0.00000 -0.00822 D27 -3.12400 -0.00000 0.00000 -0.00000 -0.00000 -3.12400 D28 0.01375 -0.00000 0.00000 -0.00000 -0.00000 0.01375 D29 3.14111 -0.00000 0.00000 -0.00000 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0.00000 0.00000 3.14057 D85 0.00632 -0.00000 0.00000 0.00000 0.00000 0.00632 D86 3.13841 -0.00000 0.00000 -0.00000 -0.00000 3.13841 D87 -3.11651 -0.00000 0.00000 0.00000 0.00000 -3.11651 D88 0.01558 0.00000 0.00000 0.00000 0.00000 0.01558 D89 3.13927 0.00000 0.00000 0.00000 0.00000 3.13927 D90 0.00104 0.00000 0.00000 0.00000 0.00000 0.00104 D91 0.00714 0.00000 0.00000 0.00000 0.00000 0.00714 D92 -3.13109 0.00000 0.00000 0.00000 0.00000 -3.13109 D93 3.14085 0.00000 0.00000 -0.00000 -0.00000 3.14085 D94 0.00279 0.00000 0.00000 0.00000 0.00000 0.00279 D95 -0.00411 0.00000 0.00000 -0.00000 -0.00000 -0.00411 D96 3.14101 0.00000 0.00000 -0.00000 -0.00000 3.14101 D97 -0.00013 -0.00000 0.00000 -0.00000 -0.00000 -0.00013 D98 -3.13335 0.00000 0.00000 -0.00000 -0.00000 -3.13335 D99 3.13792 -0.00000 0.00000 -0.00000 -0.00000 3.13792 D100 0.00470 0.00000 0.00000 -0.00000 -0.00000 0.00470 D101 -3.12829 0.00000 0.00000 -0.00000 -0.00000 -3.12829 D102 0.01275 0.00000 0.00000 -0.00000 -0.00000 0.01275 D103 0.00008 -0.00000 0.00000 -0.00000 -0.00000 0.00008 D104 3.14111 -0.00000 0.00000 -0.00000 -0.00000 3.14111 D105 -0.01083 0.00000 0.00000 0.00000 0.00000 -0.01083 D106 3.12856 -0.00000 0.00000 0.00000 0.00000 3.12856 D107 -3.13886 0.00000 0.00000 0.00000 0.00000 -3.13885 D108 0.00054 0.00000 0.00000 0.00000 0.00000 0.00054 D109 3.14109 -0.00000 0.00000 -0.00000 -0.00000 3.14109 D110 -0.00063 -0.00000 0.00000 0.00000 0.00000 -0.00063 D111 0.00006 -0.00000 0.00000 -0.00000 -0.00000 0.00006 D112 3.14153 0.00000 0.00000 -0.00000 -0.00000 3.14153 D113 -3.14116 0.00000 0.00000 0.00000 0.00000 -3.14116 D114 0.00016 0.00000 0.00000 0.00000 0.00000 0.00016 D115 0.00055 0.00000 0.00000 0.00000 0.00000 0.00055 D116 -3.14131 -0.00000 0.00000 0.00000 0.00000 -3.14131 D117 0.00006 -0.00000 0.00000 -0.00000 -0.00000 0.00006 D118 -3.14080 -0.00000 0.00000 -0.00000 -0.00000 -3.14080 D119 -3.14126 0.00000 0.00000 -0.00000 -0.00000 -3.14126 D120 0.00106 -0.00000 0.00000 -0.00000 -0.00000 0.00106 D121 3.13882 -0.00000 0.00000 -0.00000 -0.00000 3.13882 D122 -0.00061 -0.00000 0.00000 -0.00000 -0.00000 -0.00061 D123 -0.00349 -0.00000 0.00000 -0.00000 -0.00000 -0.00349 D124 3.14026 -0.00000 0.00000 -0.00000 -0.00000 3.14026 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000138 0.000006 NO RMS Displacement 0.000021 0.000004 NO Predicted change in Energy=-9.988944D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965001 7.977809 6.696178 2 9 0 -2.000556 10.814028 2.790446 3 9 0 2.384595 9.355883 -0.047432 4 8 0 1.084289 8.430111 4.473325 5 7 0 1.112228 11.209735 5.093616 6 7 0 2.117103 10.937283 5.953592 7 7 0 2.694590 12.634681 4.573030 8 7 0 -0.488042 7.380427 6.491697 9 7 0 3.764718 4.202454 11.976110 10 6 0 3.038845 11.816509 5.601009 11 6 0 1.474412 12.219252 4.280182 12 6 0 -0.110572 10.438701 5.111381 13 6 0 -0.053997 9.196426 4.179092 14 6 0 -1.351648 8.342114 4.377329 15 6 0 -1.365898 7.116374 3.454367 16 6 0 -1.473548 7.894169 5.808170 17 6 0 -2.183206 7.277925 8.052647 18 6 0 -0.863212 7.031637 7.771602 19 6 0 2.980864 4.684894 11.265096 20 6 0 0.124513 6.436284 8.682369 21 6 0 -0.109828 6.366588 10.063976 22 6 0 0.820473 5.791125 10.913782 23 6 0 2.016710 5.277015 10.391874 24 6 0 2.266414 5.348559 9.014406 25 6 0 1.326434 5.923408 8.173218 26 6 0 0.067775 9.647529 2.727444 27 6 0 1.184459 9.289986 1.969984 28 6 0 1.297014 9.716452 0.655298 29 6 0 0.330565 10.498859 0.042113 30 6 0 -0.788113 10.862852 0.785096 31 6 0 -0.898400 10.436316 2.098820 32 1 0 3.991803 11.872402 6.110085 33 1 0 0.826374 12.616678 3.511539 34 1 0 0.907649 7.989448 5.327674 35 1 0 -2.211410 8.975224 4.141363 36 1 0 -2.733399 7.070029 8.959114 37 1 0 -1.019809 6.781004 10.485382 38 1 0 0.631590 5.744558 11.980856 39 1 0 3.191742 4.951470 8.610880 40 1 0 1.515241 5.972310 7.106713 41 1 0 1.959312 8.679507 2.416376 42 1 0 0.452551 10.813419 -0.988217 43 1 0 -1.576572 11.472905 0.358251 44 1 0 -0.940314 11.089423 4.830613 45 1 0 -0.256504 10.114576 6.143205 46 1 0 -0.483916 6.497373 3.634079 47 1 0 -2.259243 6.513436 3.636406 48 1 0 -1.368435 7.423864 2.405819 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.922300 0.000000 3 F 8.717427 5.423033 0.000000 4 O 4.641380 4.246341 4.794277 0.000000 5 N 5.444019 3.892378 5.611244 2.848131 0.000000 6 N 5.927706 5.193823 6.211656 3.089304 1.350393 7 N 7.630543 5.341983 5.674089 4.503490 2.192111 8 N 2.556170 5.270349 7.410444 2.765482 4.379394 9 N 9.349872 12.701485 13.154016 9.019400 10.173810 10 C 7.209797 5.856603 6.195774 4.069354 2.082660 11 C 6.598126 4.033531 5.268355 3.814064 1.346097 12 C 4.088439 3.016563 5.831956 2.422652 1.445700 13 C 4.036669 2.886879 4.882178 1.403391 2.499969 14 C 2.848277 3.008262 5.879265 2.439416 3.847987 15 C 3.715984 3.810016 5.598588 2.961013 5.058048 16 C 1.737811 4.232017 7.163096 2.934549 4.264950 17 C 1.714949 6.342567 9.528589 4.981527 5.922405 18 C 2.543481 6.357040 8.779958 4.077637 5.341392 19 C 8.189726 11.584495 12.253447 7.984472 9.173468 20 C 3.983259 7.641683 9.478473 4.755267 6.053145 21 C 4.700011 8.732629 10.835064 6.077781 7.046557 22 C 6.074503 9.958732 11.631947 6.965151 7.957436 23 C 6.765346 10.226371 11.213903 6.770573 8.005423 24 C 6.297209 9.317514 9.909063 5.613805 7.145497 25 C 4.981829 7.997578 8.971102 4.475645 6.121690 26 C 5.266550 2.375434 3.626658 2.358709 3.021612 27 C 6.424697 3.624939 2.348326 2.648799 3.667115 28 C 7.594727 4.078909 1.344125 4.034508 4.686438 29 C 7.841749 3.617567 2.352329 4.948077 5.160817 30 C 6.928434 2.343893 3.609727 4.798661 4.721755 31 C 5.608101 1.354903 4.068389 3.687029 3.689120 32 H 7.994278 6.931705 6.843319 4.793953 3.124786 33 H 6.784950 3.429440 5.072190 4.303358 2.136391 34 H 4.107354 4.782618 5.739362 0.977393 3.235256 35 H 2.844260 2.291427 6.230101 3.356930 4.116600 36 H 2.449201 7.253072 10.608339 6.045401 6.846027 37 H 4.424272 8.742951 11.364865 6.579637 7.295915 38 H 6.771314 10.820876 12.680473 7.986248 8.805296 39 H 7.122520 9.757407 9.747651 5.801867 7.474048 40 H 4.925762 7.377888 7.961541 3.627842 5.625442 41 H 6.561855 4.514052 2.590116 2.249200 3.779844 42 H 8.875262 4.505112 2.596590 5.992303 6.130329 43 H 7.369718 2.555279 4.509679 5.768242 5.451843 44 H 4.154736 2.315651 6.152683 3.361341 2.072819 45 H 3.493925 3.843429 6.773109 2.724637 2.043144 46 H 4.209979 4.652464 5.472929 2.626610 5.185005 47 H 3.464778 4.390633 6.573842 3.943765 5.962004 48 H 4.611189 3.469975 4.882250 3.361989 5.264101 6 7 8 9 10 6 N 0.000000 7 N 2.262875 0.000000 8 N 4.441571 6.435652 0.000000 9 N 9.183860 11.271789 7.633103 0.000000 10 C 1.321727 1.358182 5.736817 9.957039 0.000000 11 C 2.203814 1.321808 5.670648 11.346447 2.086681 12 C 2.433195 3.602928 3.376506 10.051525 3.472307 13 C 3.300470 4.419447 2.972270 10.015779 4.295620 14 C 4.609961 5.902244 2.478146 10.052634 5.731077 15 C 5.742539 6.941951 3.172653 10.365049 6.789779 16 C 4.708976 6.432061 1.304746 8.894475 5.982420 17 C 6.024084 8.037131 2.306655 7.760792 7.340238 18 C 5.238464 7.367695 1.378609 6.862937 6.544655 19 C 8.249274 10.395423 6.487260 1.163064 9.107424 20 C 5.628111 7.868424 2.462858 5.393498 6.850907 21 C 6.538022 8.792283 3.732572 4.832375 7.715818 22 C 7.264136 9.515867 4.877799 3.510128 8.333785 23 C 7.193543 9.404984 5.090138 2.592299 8.170810 24 C 6.373752 8.543813 4.252009 3.511433 7.354067 25 C 5.539931 7.737855 2.871017 4.834139 6.654115 26 C 4.033762 4.385136 4.429253 11.351390 4.667880 27 C 4.410503 4.499259 5.185515 11.517955 4.796499 28 C 5.498626 5.081132 6.535058 12.831777 5.648387 29 C 6.191084 5.538913 7.210539 13.923305 6.322366 30 C 5.929516 5.442154 6.691982 13.795940 6.224796 31 C 4.919704 4.885090 5.366956 12.576429 5.447216 32 H 2.100819 2.150900 6.355508 9.658671 1.081856 33 H 3.232641 2.148794 6.166632 12.291541 3.146614 34 H 3.247196 5.033968 1.916718 8.167366 4.388975 35 H 5.086243 6.135699 3.322265 10.948821 6.145619 36 H 6.893198 8.925590 3.350540 7.716915 8.192968 37 H 6.903042 9.111433 4.073280 5.635858 8.104695 38 H 8.093148 10.325002 5.836138 3.492077 9.130493 39 H 6.636715 8.693856 4.891991 3.494868 7.497430 40 H 5.132532 7.224791 2.524714 5.648324 6.224401 41 H 4.199327 4.564559 4.928021 10.709436 4.598702 42 H 7.139663 6.266674 8.283675 14.924781 7.149336 43 H 6.725917 6.112030 7.453351 14.709299 6.993329 44 H 3.260679 3.958119 4.089059 10.982978 4.117751 45 H 2.519287 4.186327 2.765977 9.227470 3.748316 46 H 5.644310 6.975032 2.990950 9.638829 6.676216 47 H 6.640193 7.930155 3.470088 10.544164 7.749321 48 H 6.089316 6.953962 4.179878 11.327719 6.994904 11 12 13 14 15 11 C 0.000000 12 C 2.524565 0.000000 13 C 3.388765 1.554223 0.000000 14 C 4.798776 2.544559 1.566221 0.000000 15 C 5.898194 3.919106 2.563772 1.534438 0.000000 16 C 5.452665 2.969488 2.522874 1.504266 2.481318 17 C 7.212932 4.789297 4.818569 3.915603 4.673143 18 C 6.675766 4.387633 4.271682 3.671104 4.347228 19 C 10.383880 8.973933 8.931727 8.921168 9.263580 20 C 7.392171 5.369037 5.284861 4.934025 5.478672 21 C 8.379485 6.411731 6.530158 6.146769 6.769551 22 C 9.260297 7.492307 7.597159 7.345125 7.885389 23 C 9.265071 7.684526 7.632056 7.544231 7.934374 24 C 8.381323 6.840557 6.600807 6.599563 6.872619 25 C 7.403734 5.641605 5.345211 5.237464 5.562317 26 C 3.317134 2.518117 1.524993 2.537911 2.998430 27 C 3.741882 3.586785 2.534302 3.622929 3.665011 28 C 4.408544 4.728595 3.809564 4.770506 4.656854 29 C 4.714803 5.088782 4.354173 5.125963 5.095358 30 C 4.378866 4.399512 3.851637 4.424459 4.636263 31 C 3.683400 3.113872 2.564737 3.127734 3.616362 32 H 3.131471 4.458968 5.220927 6.634595 7.640524 33 H 1.081070 2.860235 3.594273 4.874964 5.921373 34 H 4.394280 2.661277 1.923746 2.476278 3.072548 35 H 4.912054 2.737922 2.169051 1.093480 2.154570 36 H 8.130964 5.747366 5.877871 4.951786 5.672252 37 H 8.619756 6.563943 6.821756 6.313121 7.047512 38 H 10.096157 8.353171 8.558793 8.276119 8.864132 39 H 8.632776 7.298046 6.942277 7.075437 7.214465 40 H 6.856765 5.154926 4.629082 4.613519 4.790561 41 H 4.029726 3.826517 2.725396 3.862852 3.818092 42 H 5.547666 6.136988 5.438046 6.176696 6.058998 43 H 5.024648 5.080451 4.701002 5.099552 5.348801 44 H 2.722203 1.091212 2.189401 2.814671 4.226144 45 H 3.300997 1.091336 2.177555 2.731169 4.177298 46 H 6.082137 4.225621 2.786890 2.169896 1.092406 47 H 6.849157 4.711692 3.515118 2.171809 1.093040 48 H 5.881391 4.241642 2.830940 2.174930 1.092708 16 17 18 19 20 16 C 0.000000 17 C 2.433321 0.000000 18 C 2.229695 1.371871 0.000000 19 C 7.740754 6.611449 5.699879 0.000000 20 C 3.597256 2.535838 1.469538 4.230436 0.000000 21 C 4.722830 3.029006 2.502969 3.717951 1.403073 22 C 5.979348 4.406672 3.774514 2.452439 2.424829 23 C 6.327855 5.207199 4.270653 1.429236 2.801201 24 C 5.545034 4.944346 3.764555 2.452854 2.425106 25 C 4.161400 3.763885 2.486768 3.718974 1.402459 26 C 3.865336 6.248178 5.757878 10.295889 6.765829 27 C 4.872882 7.237980 6.553768 10.527728 7.370428 28 C 6.127708 8.531068 7.906743 11.862535 8.750321 29 C 6.579259 8.992337 8.555217 12.914396 9.549922 30 C 5.874876 8.222852 7.968382 12.735884 9.099138 31 C 4.533495 6.861065 6.616157 11.495571 7.771082 32 H 6.766650 7.938105 7.054418 8.902607 7.150103 33 H 5.732908 7.627681 7.224646 11.299232 8.088718 34 H 2.431060 4.181523 3.166407 7.104314 3.778836 35 H 2.119283 4.263773 4.332874 9.803785 5.702936 36 H 3.492117 1.080562 2.215685 6.607512 2.940388 37 H 4.829217 2.742011 2.729825 4.583341 2.163138 38 H 6.866913 5.070021 4.648529 2.674750 3.408171 39 H 6.187050 5.883373 4.634018 2.675891 3.408471 40 H 3.783202 4.034592 2.687245 4.593216 2.152228 41 H 4.889330 7.133894 6.273800 9.762190 6.903709 42 H 7.643478 10.059034 9.631591 13.931793 10.620130 43 H 6.520704 8.784623 8.671304 13.631089 9.876851 44 H 3.383726 5.143326 5.012084 9.889196 6.133644 45 H 2.554144 3.924888 3.538967 8.136078 4.485796 46 H 2.767143 4.797978 4.189081 8.574509 5.085189 47 H 2.690780 4.482567 4.395142 9.433938 5.581216 48 H 3.436310 5.707173 5.403769 10.242321 6.526813 21 22 23 24 25 21 C 0.000000 22 C 1.385203 0.000000 23 C 2.411816 1.402740 0.000000 24 C 2.790074 2.427806 1.401745 0.000000 25 C 2.415414 2.790016 2.411793 1.386223 0.000000 26 C 8.038707 9.080448 9.035665 7.927235 6.716379 27 C 8.702537 9.610725 9.366153 8.144284 7.059328 28 C 10.085832 10.994170 10.725086 9.481187 8.420639 29 C 10.849302 11.857317 11.714449 10.524978 9.383037 30 C 10.333154 11.441164 11.461187 10.366248 9.135303 31 C 8.979323 10.111176 10.192694 9.150227 7.887619 32 H 7.922791 8.373457 8.107642 7.346603 6.837488 33 H 9.103544 10.068833 10.130477 9.229345 8.171974 34 H 5.108962 6.003735 5.850935 4.734188 3.541331 35 H 6.804334 8.074432 8.403728 7.546532 6.171367 36 H 2.932349 4.252802 5.275532 5.288161 4.291225 37 H 1.085076 2.133079 3.389864 3.874911 3.403885 38 H 2.147336 1.084662 2.159170 3.410175 3.874649 39 H 3.874844 3.410468 2.158383 1.084778 2.148391 40 H 3.397309 3.874184 3.395172 2.143040 1.084191 41 H 8.253286 9.046857 8.671149 7.397535 6.413879 42 H 11.926506 12.923482 12.751661 11.541545 10.421505 43 H 11.064669 12.224880 12.327787 11.278527 10.014892 44 H 7.098096 8.256954 8.570631 7.793892 6.557352 45 H 5.425991 6.527673 6.827935 6.109324 4.918591 46 H 6.442098 7.429286 7.308229 6.150773 4.920425 47 H 6.779026 7.935148 8.090047 7.124703 5.812733 48 H 7.832579 8.935468 8.935617 7.822560 6.540380 26 27 28 29 30 26 C 0.000000 27 C 1.395911 0.000000 28 C 2.410304 1.386701 0.000000 29 C 2.829280 2.430473 1.386428 0.000000 30 C 2.445868 2.787276 2.383030 1.391386 0.000000 31 C 1.396727 2.380960 2.724299 2.396730 1.385629 32 H 5.638290 5.629431 6.454821 7.218835 7.226500 33 H 3.163245 3.683951 4.097673 4.094863 3.621597 34 H 3.196219 3.611385 4.996523 5.879399 5.636228 35 H 2.765112 4.043005 5.001110 5.058355 4.105295 36 H 7.302314 8.314190 9.602142 10.032829 9.218688 37 H 8.341787 9.146901 10.517370 11.167267 10.526667 38 H 10.058663 10.634532 12.020274 12.854088 12.391833 39 H 8.150273 8.182506 9.465005 10.601115 10.584260 40 H 5.897490 6.123919 7.462371 8.473588 8.317793 41 H 2.147497 1.082750 2.148322 3.405875 3.869937 42 H 3.913246 3.406977 2.148860 1.084163 2.164793 43 H 3.413056 3.871190 3.380956 2.164690 1.084449 44 H 2.742011 3.991971 4.931931 4.989352 4.054715 45 H 3.462760 4.491336 5.717433 6.141307 5.436162 46 H 3.324129 3.653953 4.733636 5.438519 5.221747 47 H 4.007963 4.727079 5.638553 5.958997 5.404777 48 H 2.666614 3.192120 3.927454 4.234301 3.845797 31 32 33 34 35 31 C 0.000000 32 H 6.485883 0.000000 33 H 3.118429 4.162490 0.000000 34 H 4.435591 5.020110 4.971539 0.000000 35 H 2.833861 7.123858 4.783826 3.479599 0.000000 36 H 7.858927 8.741172 8.550635 5.223975 5.207011 37 H 9.149343 8.377459 9.278899 5.637144 6.817704 38 H 11.045727 9.127292 10.908404 7.027131 8.943014 39 H 9.445619 7.402255 9.505453 5.022533 8.084628 40 H 7.129657 6.475934 7.586002 2.757353 5.630161 41 H 3.369531 5.288581 4.240783 3.171408 4.523046 42 H 3.390734 8.002103 4.862026 6.933427 6.065332 43 H 2.136356 8.015610 4.126209 6.557514 4.577485 44 H 2.809092 5.155181 2.682098 3.643059 2.561365 45 H 4.107626 4.597734 3.789300 2.556660 3.021118 46 H 4.247833 7.419812 6.259214 2.651604 3.062893 47 H 4.427759 8.597277 6.840042 3.881778 2.513497 48 H 3.064318 7.889438 5.745008 3.746689 2.475770 36 37 38 39 40 36 H 0.000000 37 H 2.312881 0.000000 38 H 4.712849 2.457190 0.000000 39 H 6.302130 4.959649 4.305822 0.000000 40 H 4.763120 4.300682 4.958828 2.472910 0.000000 41 H 8.210930 8.808424 10.092376 7.334100 5.433726 42 H 11.095614 12.250376 13.925598 11.576194 9.491762 43 H 9.731311 11.175093 13.144386 11.548671 9.238917 44 H 6.034501 7.109515 9.064460 8.308957 6.115164 45 H 4.830489 5.527191 7.346015 6.681129 4.607146 46 H 5.808968 6.878080 8.454571 6.377211 4.041226 47 H 5.372694 6.965361 8.864419 7.543100 5.155829 48 H 6.703283 8.112593 9.924792 8.087690 5.702719 41 42 43 44 45 41 H 0.000000 42 H 4.291289 0.000000 43 H 4.953930 2.522943 0.000000 44 H 4.477060 5.989578 4.533642 0.000000 45 H 4.567113 7.200578 6.087145 1.772236 0.000000 46 H 3.494835 6.393031 6.056472 4.767275 4.408127 47 H 4.896585 6.872469 5.984034 4.909721 4.823195 48 H 3.556775 5.130746 4.542090 4.415794 4.737550 46 47 48 46 H 0.000000 47 H 1.775401 0.000000 48 H 1.774650 1.771091 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2295883 0.0722156 0.0655257 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2349542227 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-53453.chk" B after Tr= 0.000012 0.000007 -0.000010 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40649283. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 3292. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 2849 2420. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 3292. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2797 367. Error on total polarization charges = 0.00935 SCF Done: E(RAPF) = -1794.20712089 A.U. after 4 cycles NFock= 4 Conv=0.23D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000001 0.000000210 0.000000050 2 9 0.000000180 0.000000860 0.000000396 3 9 -0.000000071 0.000000699 0.000000141 4 8 -0.000000079 0.000000185 -0.000000133 5 7 0.000000460 -0.000000138 0.000000499 6 7 0.000000264 -0.000000319 0.000000486 7 7 0.000000537 -0.000000194 0.000000626 8 7 0.000000037 -0.000000181 -0.000000110 9 7 -0.000000393 -0.000001672 -0.000000821 10 6 0.000000453 -0.000000438 0.000000456 11 6 0.000000445 0.000000137 0.000000600 12 6 0.000000368 0.000000261 0.000000334 13 6 0.000000108 0.000000168 0.000000258 14 6 -0.000000072 0.000000326 -0.000000008 15 6 -0.000000318 0.000000621 -0.000000200 16 6 -0.000000338 0.000000293 -0.000000048 17 6 -0.000000049 -0.000000088 -0.000000235 18 6 -0.000000145 -0.000000224 -0.000000178 19 6 -0.000000398 -0.000001425 -0.000000760 20 6 -0.000000234 -0.000000514 -0.000000486 21 6 -0.000000195 -0.000000775 -0.000000388 22 6 -0.000000383 -0.000000988 -0.000000458 23 6 -0.000000256 -0.000001153 -0.000000612 24 6 -0.000000343 -0.000000895 -0.000000702 25 6 -0.000000352 -0.000000575 -0.000000495 26 6 0.000000190 0.000000488 0.000000236 27 6 0.000000063 0.000000459 0.000000108 28 6 0.000000042 0.000000783 0.000000045 29 6 0.000000144 0.000000938 0.000000437 30 6 0.000000205 0.000000989 0.000000486 31 6 0.000000116 0.000000878 0.000000183 32 1 0.000000504 -0.000000660 0.000000508 33 1 0.000000546 0.000000277 0.000000749 34 1 -0.000000088 -0.000000076 -0.000000114 35 1 0.000000060 0.000000591 0.000000188 36 1 -0.000000153 -0.000000181 -0.000000210 37 1 -0.000000104 -0.000000740 -0.000000270 38 1 -0.000000235 -0.000001216 -0.000000496 39 1 -0.000000407 -0.000000961 -0.000000721 40 1 -0.000000292 -0.000000469 -0.000000465 41 1 -0.000000049 0.000000285 0.000000038 42 1 0.000000157 0.000001134 0.000000428 43 1 0.000000306 0.000001175 0.000000577 44 1 0.000000364 0.000000249 0.000000580 45 1 0.000000249 -0.000000024 0.000000302 46 1 -0.000000296 0.000000434 -0.000000328 47 1 -0.000000312 0.000000688 -0.000000305 48 1 -0.000000239 0.000000778 -0.000000169 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001672 RMS 0.000000499 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000357 RMS 0.000000055 Search for a local minimum. Step number 263 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 263 DE= -2.64D-11 DEPred=-9.99D-12 R= 2.64D+00 Trust test= 2.64D+00 RLast= 6.28D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 0 ITU= -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 0 0 -1 0 -1 ITU= -1 0 -1 -1 -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 -1 0 0 -1 ITU= 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 -1 -1 0 ITU= 0 -1 0 -1 -1 -1 0 -1 0 0 0 -1 -1 0 -1 -1 0 0 -1 0 Eigenvalues --- 0.00222 0.00286 0.00302 0.00402 0.00504 Eigenvalues --- 0.00813 0.00948 0.01268 0.01473 0.01637 Eigenvalues --- 0.01795 0.01929 0.02049 0.02068 0.02079 Eigenvalues --- 0.02129 0.02143 0.02154 0.02175 0.02186 Eigenvalues --- 0.02195 0.02202 0.02213 0.02229 0.02234 Eigenvalues --- 0.02255 0.02268 0.02290 0.02305 0.02413 Eigenvalues --- 0.02476 0.02502 0.03123 0.04586 0.04694 Eigenvalues --- 0.04884 0.05088 0.05497 0.05563 0.05582 Eigenvalues --- 0.05801 0.06104 0.06284 0.06627 0.07318 Eigenvalues --- 0.07400 0.08459 0.08638 0.09900 0.12600 Eigenvalues --- 0.15078 0.15507 0.15784 0.15944 0.15959 Eigenvalues --- 0.15994 0.16001 0.16002 0.16011 0.16021 Eigenvalues --- 0.16026 0.16121 0.16191 0.16967 0.18637 Eigenvalues --- 0.19119 0.19349 0.20690 0.21998 0.22062 Eigenvalues --- 0.22355 0.22818 0.23015 0.23409 0.23760 Eigenvalues --- 0.23982 0.24477 0.24678 0.24852 0.24981 Eigenvalues --- 0.25087 0.25173 0.25808 0.26404 0.26583 Eigenvalues --- 0.27226 0.28521 0.29405 0.30088 0.31096 Eigenvalues --- 0.32188 0.33623 0.34445 0.34502 0.34532 Eigenvalues --- 0.34671 0.34741 0.34816 0.34997 0.35354 Eigenvalues --- 0.35415 0.35439 0.35466 0.35496 0.35577 Eigenvalues --- 0.35686 0.35982 0.36126 0.36543 0.37110 Eigenvalues --- 0.39627 0.40892 0.41299 0.42137 0.42340 Eigenvalues --- 0.42872 0.44216 0.45320 0.45568 0.46570 Eigenvalues --- 0.46785 0.46879 0.47225 0.47366 0.47549 Eigenvalues --- 0.47935 0.48504 0.49181 0.51298 0.51475 Eigenvalues --- 0.52637 0.53756 0.54057 0.56218 0.59269 Eigenvalues --- 0.65091 0.67583 1.26679 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 263 262 261 260 259 258 257 256 255 254 RFO step: Lambda=-3.70543061D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.21648126D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001808 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28399 -0.00000 0.00000 -0.00000 -0.00000 3.28399 R2 3.24078 -0.00000 0.00000 -0.00000 -0.00000 3.24078 R3 2.56040 0.00000 0.00000 0.00000 0.00000 2.56040 R4 2.54003 -0.00000 0.00000 -0.00000 -0.00000 2.54003 R5 2.65202 -0.00000 0.00000 -0.00000 -0.00000 2.65202 R6 1.84701 0.00000 0.00000 -0.00000 -0.00000 1.84701 R7 2.55187 -0.00000 0.00000 -0.00000 -0.00000 2.55187 R8 2.54375 0.00000 0.00000 0.00000 0.00000 2.54375 R9 2.73198 -0.00000 0.00000 -0.00000 -0.00000 2.73198 R10 2.49770 0.00000 0.00000 0.00000 0.00000 2.49770 R11 2.56659 0.00000 0.00000 0.00000 0.00000 2.56659 R12 2.49785 -0.00000 0.00000 -0.00000 -0.00000 2.49785 R13 2.46561 0.00000 0.00000 0.00000 0.00000 2.46561 R14 2.60519 -0.00000 0.00000 0.00000 0.00000 2.60519 R15 2.19787 0.00000 0.00000 0.00000 0.00000 2.19787 R16 2.04441 0.00000 0.00000 0.00000 0.00000 2.04441 R17 2.04293 -0.00000 0.00000 -0.00000 -0.00000 2.04293 R18 2.93706 0.00000 0.00000 0.00000 0.00000 2.93706 R19 2.06209 -0.00000 0.00000 -0.00000 -0.00000 2.06209 R20 2.06233 -0.00000 0.00000 -0.00000 -0.00000 2.06233 R21 2.95973 0.00000 0.00000 0.00000 0.00000 2.95973 R22 2.88182 0.00000 0.00000 0.00000 0.00000 2.88182 R23 2.89967 0.00000 0.00000 0.00000 0.00000 2.89967 R24 2.84265 0.00000 0.00000 0.00000 0.00000 2.84265 R25 2.06638 -0.00000 0.00000 -0.00000 -0.00000 2.06638 R26 2.06435 0.00000 0.00000 0.00000 0.00000 2.06435 R27 2.06555 -0.00000 0.00000 -0.00000 -0.00000 2.06555 R28 2.06492 0.00000 0.00000 0.00000 0.00000 2.06492 R29 2.59246 -0.00000 0.00000 0.00000 0.00000 2.59246 R30 2.04197 -0.00000 0.00000 -0.00000 -0.00000 2.04197 R31 2.77702 -0.00000 0.00000 -0.00000 -0.00000 2.77702 R32 2.70086 0.00000 0.00000 -0.00000 -0.00000 2.70086 R33 2.65142 0.00000 0.00000 0.00000 0.00000 2.65142 R34 2.65026 -0.00000 0.00000 -0.00000 -0.00000 2.65026 R35 2.61765 -0.00000 0.00000 -0.00000 -0.00000 2.61765 R36 2.05050 -0.00000 0.00000 -0.00000 -0.00000 2.05050 R37 2.65080 0.00000 0.00000 0.00000 0.00000 2.65080 R38 2.04971 0.00000 0.00000 0.00000 0.00000 2.04971 R39 2.64891 0.00000 0.00000 0.00000 0.00000 2.64891 R40 2.61958 0.00000 0.00000 0.00000 0.00000 2.61958 R41 2.04993 0.00000 0.00000 0.00000 0.00000 2.04993 R42 2.04882 -0.00000 0.00000 -0.00000 -0.00000 2.04882 R43 2.63789 0.00000 0.00000 0.00000 0.00000 2.63789 R44 2.63943 0.00000 0.00000 0.00000 0.00000 2.63943 R45 2.62049 0.00000 0.00000 0.00000 0.00000 2.62049 R46 2.04610 0.00000 0.00000 0.00000 0.00000 2.04610 R47 2.61997 -0.00000 0.00000 -0.00000 -0.00000 2.61997 R48 2.62934 -0.00000 0.00000 -0.00000 -0.00000 2.62934 R49 2.04877 -0.00000 0.00000 -0.00000 -0.00000 2.04877 R50 2.61846 -0.00000 0.00000 -0.00000 -0.00000 2.61846 R51 2.04931 -0.00000 0.00000 -0.00000 -0.00000 2.04931 A1 1.56409 -0.00000 0.00000 0.00000 0.00000 1.56409 A2 1.85758 -0.00000 0.00000 -0.00000 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D121 3.13882 0.00000 0.00000 0.00000 0.00000 3.13882 D122 -0.00061 0.00000 0.00000 0.00000 0.00000 -0.00061 D123 -0.00349 0.00000 0.00000 0.00000 0.00000 -0.00349 D124 3.14026 0.00000 0.00000 0.00000 0.00000 3.14026 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 0.000018 0.000004 NO Predicted change in Energy=-7.695388D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965006 7.977805 6.696179 2 9 0 -2.000555 10.814036 2.790445 3 9 0 2.384592 9.355874 -0.047430 4 8 0 1.084285 8.430107 4.473323 5 7 0 1.112234 11.209731 5.093614 6 7 0 2.117111 10.937276 5.953586 7 7 0 2.694600 12.634669 4.573018 8 7 0 -0.488045 7.380430 6.491699 9 7 0 3.764725 4.202469 11.976111 10 6 0 3.038856 11.816497 5.600997 11 6 0 1.474419 12.219245 4.280177 12 6 0 -0.110568 10.438700 5.111384 13 6 0 -0.053999 9.196426 4.179094 14 6 0 -1.351653 8.342117 4.377332 15 6 0 -1.365908 7.116379 3.454369 16 6 0 -1.473552 7.894171 5.808172 17 6 0 -2.183211 7.277919 8.052647 18 6 0 -0.863215 7.031636 7.771603 19 6 0 2.980869 4.684906 11.265097 20 6 0 0.124510 6.436284 8.682369 21 6 0 -0.109844 6.366560 10.063973 22 6 0 0.820459 5.791100 10.913779 23 6 0 2.016713 5.277022 10.391875 24 6 0 2.266430 5.348595 9.014411 25 6 0 1.326447 5.923440 8.173222 26 6 0 0.067773 9.647530 2.727445 27 6 0 1.184456 9.289982 1.969985 28 6 0 1.297013 9.716447 0.655300 29 6 0 0.330567 10.498859 0.042114 30 6 0 -0.788110 10.862855 0.785097 31 6 0 -0.898399 10.436320 2.098821 32 1 0 3.991817 11.872386 6.110068 33 1 0 0.826379 12.616673 3.511537 34 1 0 0.907645 7.989445 5.327673 35 1 0 -2.211413 8.975230 4.141368 36 1 0 -2.733405 7.070022 8.959113 37 1 0 -1.019838 6.780949 10.485377 38 1 0 0.631565 5.744510 11.980850 39 1 0 3.191769 4.951532 8.610887 40 1 0 1.515265 5.972364 7.106721 41 1 0 1.959306 8.679499 2.416378 42 1 0 0.452555 10.813418 -0.988216 43 1 0 -1.576567 11.472911 0.358251 44 1 0 -0.940310 11.089424 4.830622 45 1 0 -0.256495 10.114574 6.143208 46 1 0 -0.483926 6.497377 3.634077 47 1 0 -2.259253 6.513442 3.636410 48 1 0 -1.368448 7.423869 2.405821 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.922309 0.000000 3 F 8.717428 5.423033 0.000000 4 O 4.641382 4.246343 4.794273 0.000000 5 N 5.444029 3.892380 5.611240 2.848130 0.000000 6 N 5.927717 5.193826 6.211648 3.089304 1.350393 7 N 7.630553 5.341981 5.674077 4.503487 2.192111 8 N 2.556170 5.270353 7.410441 2.765481 4.379393 9 N 9.349873 12.701485 13.154007 9.019396 10.173799 10 C 7.209809 5.856603 6.195762 4.069352 2.082660 11 C 6.598134 4.033529 5.268349 3.814063 1.346097 12 C 4.088447 3.016569 5.831955 2.422651 1.445700 13 C 4.036672 2.886882 4.882177 1.403391 2.499969 14 C 2.848277 3.008266 5.879265 2.439416 3.847988 15 C 3.715979 3.810018 5.598588 2.961013 5.058047 16 C 1.737810 4.232023 7.163095 2.934549 4.264952 17 C 1.714949 6.342574 9.528587 4.981528 5.922413 18 C 2.543481 6.357045 8.779955 4.077637 5.341395 19 C 8.189727 11.584496 12.253439 7.984470 9.173458 20 C 3.983259 7.641687 9.478469 4.755267 6.053144 21 C 4.700010 8.732642 10.835068 6.077790 7.046577 22 C 6.074502 9.958743 11.631949 6.965158 7.957450 23 C 6.765347 10.226373 11.213896 6.770571 8.005416 24 C 6.297211 9.317508 9.909047 5.613792 7.145469 25 C 4.981831 7.997572 8.971087 4.475631 6.121662 26 C 5.266553 2.375434 3.626658 2.358708 3.021610 27 C 6.424698 3.624940 2.348326 2.648796 3.667112 28 C 7.594729 4.078909 1.344125 4.034505 4.686435 29 C 7.841753 3.617567 2.352329 4.948074 5.160814 30 C 6.928441 2.343892 3.609727 4.798660 4.721753 31 C 5.608107 1.354903 4.068389 3.687030 3.689119 32 H 7.994291 6.931705 6.843303 4.793951 3.124786 33 H 6.784956 3.429436 5.072188 4.303356 2.136391 34 H 4.107356 4.782621 5.739358 0.977393 3.235256 35 H 2.844261 2.291432 6.230103 3.356930 4.116600 36 H 2.449199 7.253080 10.608338 6.045402 6.846036 37 H 4.424270 8.742973 11.364877 6.579654 7.295954 38 H 6.771313 10.820891 12.680480 7.986259 8.805322 39 H 7.122522 9.757394 9.747627 5.801846 7.474003 40 H 4.925766 7.377873 7.961517 3.627814 5.625393 41 H 6.561853 4.514052 2.590116 2.249196 3.779840 42 H 8.875266 4.505112 2.596590 5.992300 6.130326 43 H 7.369726 2.555279 4.509679 5.768241 5.451842 44 H 4.154741 2.315660 6.152688 3.361341 2.072819 45 H 3.493937 3.843438 6.773107 2.724635 2.043143 46 H 4.209976 4.652464 5.472924 2.626608 5.185003 47 H 3.464770 4.390637 6.573842 3.943764 5.962005 48 H 4.611184 3.469975 4.882252 3.361991 5.264101 6 7 8 9 10 6 N 0.000000 7 N 2.262876 0.000000 8 N 4.441572 6.435651 0.000000 9 N 9.183848 11.271777 7.633103 0.000000 10 C 1.321727 1.358182 5.736817 9.957027 0.000000 11 C 2.203814 1.321808 5.670646 11.346436 2.086681 12 C 2.433194 3.602927 3.376503 10.051515 3.472307 13 C 3.300470 4.419445 2.972269 10.015775 4.295618 14 C 4.609962 5.902242 2.478146 10.052634 5.731077 15 C 5.742540 6.941947 3.172655 10.365055 6.789777 16 C 4.708980 6.432062 1.304747 8.894475 5.982423 17 C 6.024095 8.037141 2.306654 7.760793 7.340249 18 C 5.238469 7.367698 1.378609 6.862937 6.544661 19 C 8.249264 10.395413 6.487260 1.163064 9.107413 20 C 5.628112 7.868425 2.462858 5.393499 6.850909 21 C 6.538047 8.792309 3.732574 4.832375 7.715846 22 C 7.264155 9.515887 4.877801 3.510128 8.333807 23 C 7.193536 9.404978 5.090139 2.592299 8.170803 24 C 6.373719 8.543780 4.252006 3.511433 7.354032 25 C 5.539899 7.737824 2.871014 4.834140 6.654082 26 C 4.033759 4.385130 4.429253 11.351386 4.667874 27 C 4.410498 4.499250 5.185513 11.517948 4.796491 28 C 5.498620 5.081121 6.535057 12.831770 5.648376 29 C 6.191078 5.538902 7.210539 13.923299 6.322356 30 C 5.929513 5.442145 6.691983 13.795936 6.224789 31 C 4.919703 4.885083 5.366957 12.576426 5.447211 32 H 2.100819 2.150900 6.355508 9.658657 1.081856 33 H 3.232641 2.148794 6.166629 12.291530 3.146614 34 H 3.247196 5.033967 1.916718 8.167364 4.388974 35 H 5.086244 6.135697 3.322264 10.948821 6.145619 36 H 6.893210 8.925601 3.350540 7.716918 8.192982 37 H 6.903089 9.111481 4.073285 5.635858 8.104746 38 H 8.093181 10.325036 5.836140 3.492077 9.130531 39 H 6.636661 8.693801 4.891987 3.494868 7.497371 40 H 5.132474 7.224735 2.524708 5.648324 6.224342 41 H 4.199321 4.564551 4.928017 10.709428 4.598693 42 H 7.139657 6.266661 8.283675 14.924775 7.149325 43 H 6.725915 6.112021 7.453353 14.709296 6.993323 44 H 3.260679 3.958120 4.089054 10.982965 4.117751 45 H 2.519286 4.186327 2.765973 9.227457 3.748316 46 H 5.644309 6.975027 2.990954 9.638837 6.676212 47 H 6.640194 7.930153 3.470089 10.544170 7.749320 48 H 6.089317 6.953958 4.179880 11.327725 6.994902 11 12 13 14 15 11 C 0.000000 12 C 2.524565 0.000000 13 C 3.388763 1.554224 0.000000 14 C 4.798775 2.544560 1.566221 0.000000 15 C 5.898191 3.919107 2.563772 1.534438 0.000000 16 C 5.452666 2.969490 2.522874 1.504267 2.481318 17 C 7.212939 4.789302 4.818571 3.915603 4.673140 18 C 6.675768 4.387634 4.271682 3.671104 4.347228 19 C 10.383871 8.973924 8.931723 8.921168 9.263585 20 C 7.392171 5.369034 5.284859 4.934025 5.478673 21 C 8.379505 6.411744 6.530166 6.146772 6.769549 22 C 9.260313 7.492315 7.597165 7.345127 7.885389 23 C 9.265064 7.684519 7.632053 7.544231 7.934378 24 C 8.381294 6.840534 6.600794 6.599560 6.872627 25 C 7.403706 5.641581 5.345197 5.237461 5.562324 26 C 3.317130 2.518118 1.524994 2.537912 2.998430 27 C 3.741877 3.586785 2.534301 3.622929 3.665010 28 C 4.408538 4.728596 3.809564 4.770507 4.656854 29 C 4.714796 5.088784 4.354173 5.125965 5.095359 30 C 4.378860 4.399515 3.851639 4.424461 4.636265 31 C 3.683396 3.113876 2.564738 3.127737 3.616363 32 H 3.131471 4.458967 5.220925 6.634595 7.640521 33 H 1.081069 2.860235 3.594271 4.874961 5.921370 34 H 4.394279 2.661275 1.923745 2.476278 3.072548 35 H 4.912052 2.737923 2.169051 1.093480 2.154571 36 H 8.130973 5.747372 5.877873 4.951785 5.672248 37 H 8.619797 6.563971 6.821773 6.313126 7.047507 38 H 10.096185 8.353187 8.558804 8.276122 8.864130 39 H 8.632729 7.298011 6.942257 7.075432 7.214476 40 H 6.856716 5.154887 4.629057 4.613514 4.790574 41 H 4.029722 3.826515 2.725395 3.862851 3.818091 42 H 5.547659 6.136989 5.438046 6.176698 6.058999 43 H 5.024642 5.080455 4.701003 5.099556 5.348803 44 H 2.722205 1.091211 2.189402 2.814671 4.226144 45 H 3.300998 1.091336 2.177555 2.731171 4.177299 46 H 6.082133 4.225620 2.786888 2.169895 1.092406 47 H 6.849156 4.711693 3.515118 2.171810 1.093040 48 H 5.881388 4.241644 2.830941 2.174930 1.092708 16 17 18 19 20 16 C 0.000000 17 C 2.433321 0.000000 18 C 2.229695 1.371871 0.000000 19 C 7.740755 6.611450 5.699879 0.000000 20 C 3.597256 2.535839 1.469538 4.230437 0.000000 21 C 4.722832 3.029003 2.502969 3.717952 1.403073 22 C 5.979349 4.406670 3.774514 2.452439 2.424829 23 C 6.327856 5.207201 4.270654 1.429236 2.801201 24 C 5.545033 4.944349 3.764555 2.452855 2.425106 25 C 4.161399 3.763888 2.486768 3.718974 1.402459 26 C 3.865337 6.248180 5.757878 10.295885 6.765828 27 C 4.872881 7.237980 6.553766 10.527722 7.370425 28 C 6.127709 8.531068 7.906742 11.862528 8.750318 29 C 6.579261 8.992340 8.555218 12.914391 9.549920 30 C 5.874879 8.222856 7.968385 12.735881 9.099138 31 C 4.533498 6.861070 6.616160 11.495569 7.771083 32 H 6.766654 7.938118 7.054425 8.902596 7.150105 33 H 5.732908 7.627686 7.224647 11.299223 8.088716 34 H 2.431061 4.181524 3.166408 7.104312 3.778835 35 H 2.119283 4.263773 4.332874 9.803784 5.702935 36 H 3.492116 1.080562 2.215685 6.607516 2.940389 37 H 4.829220 2.742005 2.729825 4.583341 2.163138 38 H 6.866914 5.070018 4.648529 2.674751 3.408171 39 H 6.187048 5.883377 4.634019 2.675892 3.408471 40 H 3.783200 4.034597 2.687246 4.593216 2.152228 41 H 4.889327 7.133891 6.273796 9.762182 6.903704 42 H 7.643480 10.059037 9.631592 13.931788 10.620128 43 H 6.520708 8.784629 8.671308 13.631087 9.876852 44 H 3.383725 5.143328 5.012081 9.889185 6.133638 45 H 2.554147 3.924895 3.538967 8.136066 4.485791 46 H 2.767144 4.797976 4.189082 8.574516 5.085192 47 H 2.690779 4.482561 4.395141 9.433943 5.581217 48 H 3.436310 5.707170 5.403770 10.242327 6.526815 21 22 23 24 25 21 C 0.000000 22 C 1.385203 0.000000 23 C 2.411816 1.402741 0.000000 24 C 2.790073 2.427806 1.401745 0.000000 25 C 2.415414 2.790016 2.411793 1.386223 0.000000 26 C 8.038716 9.080454 9.035662 7.927223 6.716367 27 C 8.702542 9.610729 9.366148 8.144270 7.059314 28 C 10.085838 10.994173 10.725081 9.481173 8.420625 29 C 10.849309 11.857322 11.714445 10.524965 9.383025 30 C 10.333163 11.441171 11.461185 10.366238 9.135293 31 C 8.979333 10.111183 10.192693 9.150217 7.887609 32 H 7.922823 8.373482 8.107635 7.346566 6.837454 33 H 9.103562 10.068846 10.130470 9.229318 8.171948 34 H 5.108971 6.003741 5.850933 4.734176 3.541317 35 H 6.804337 8.074434 8.403727 7.546529 6.171363 36 H 2.932345 4.252800 5.275535 5.288167 4.291231 37 H 1.085076 2.133078 3.389864 3.874911 3.403885 38 H 2.147335 1.084662 2.159171 3.410175 3.874649 39 H 3.874843 3.410468 2.158384 1.084778 2.148391 40 H 3.397309 3.874184 3.395171 2.143039 1.084191 41 H 8.253289 9.046858 8.671142 7.397519 6.413862 42 H 11.926513 12.923487 12.751657 11.541533 10.421493 43 H 11.064680 12.224888 12.327786 11.278518 10.014883 44 H 7.098105 8.256958 8.570621 7.793869 6.557329 45 H 5.426004 6.527680 6.827925 6.109297 4.918564 46 H 6.442097 7.429287 7.308235 6.150784 4.920436 47 H 6.779019 7.935143 8.090051 7.124715 5.812745 48 H 7.832579 8.935469 8.935622 7.822567 6.540387 26 27 28 29 30 26 C 0.000000 27 C 1.395911 0.000000 28 C 2.410304 1.386701 0.000000 29 C 2.829280 2.430473 1.386428 0.000000 30 C 2.445868 2.787276 2.383030 1.391386 0.000000 31 C 1.396728 2.380961 2.724299 2.396730 1.385629 32 H 5.638284 5.629420 6.454808 7.218822 7.226491 33 H 3.163241 3.683948 4.097670 4.094858 3.621592 34 H 3.196218 3.611383 4.996520 5.879397 5.636228 35 H 2.765113 4.043006 5.001112 5.058359 4.105299 36 H 7.302316 8.314190 9.602143 10.032832 9.218693 37 H 8.341804 9.146915 10.517384 11.167282 10.526685 38 H 10.058674 10.634541 12.020282 12.854098 12.391845 39 H 8.150254 8.182484 9.464983 10.601094 10.584242 40 H 5.897468 6.123894 7.462348 8.473567 8.317775 41 H 2.147496 1.082750 2.148322 3.405875 3.869937 42 H 3.913246 3.406977 2.148860 1.084163 2.164793 43 H 3.413056 3.871190 3.380956 2.164689 1.084449 44 H 2.742015 3.991975 4.931936 4.989359 4.054722 45 H 3.462761 4.491334 5.717432 6.141308 5.436166 46 H 3.324127 3.653949 4.733632 5.438516 5.221745 47 H 4.007964 4.727079 5.638554 5.959000 5.404780 48 H 2.666615 3.192122 3.927457 4.234303 3.845798 31 32 33 34 35 31 C 0.000000 32 H 6.485878 0.000000 33 H 3.118424 4.162490 0.000000 34 H 4.435592 5.020109 4.971538 0.000000 35 H 2.833864 7.123858 4.783823 3.479599 0.000000 36 H 7.858932 8.741188 8.550641 5.223977 5.207010 37 H 9.149361 8.377515 9.278935 5.637160 6.817710 38 H 11.045740 9.127335 10.908429 7.027141 8.943017 39 H 9.445601 7.402189 9.505411 5.022513 8.084623 40 H 7.129638 6.475871 7.585958 2.757324 5.630155 41 H 3.369531 5.288570 4.240782 3.171404 4.523045 42 H 3.390734 8.002088 4.862021 6.933425 6.065335 43 H 2.136356 8.015602 4.126203 6.557514 4.577490 44 H 2.809099 5.155181 2.682100 3.643058 2.561365 45 H 4.107631 4.597734 3.789301 2.556657 3.021121 46 H 4.247832 7.419807 6.259209 2.651604 3.062893 47 H 4.427762 8.597276 6.840040 3.881777 2.513498 48 H 3.064319 7.889436 5.745005 3.746691 2.475770 36 37 38 39 40 36 H 0.000000 37 H 2.312868 0.000000 38 H 4.712844 2.457188 0.000000 39 H 6.302138 4.959649 4.305822 0.000000 40 H 4.763129 4.300683 4.958828 2.472909 0.000000 41 H 8.210927 8.808436 10.092382 7.334075 5.433698 42 H 11.095616 12.250392 13.925607 11.576173 9.491742 43 H 9.731317 11.175113 13.144399 11.548654 9.238901 44 H 6.034502 7.109539 9.064472 8.308924 6.115128 45 H 4.830497 5.527222 7.346031 6.681091 4.607103 46 H 5.808965 6.878076 8.454569 6.377226 4.041245 47 H 5.372687 6.965347 8.864410 7.543118 5.155852 48 H 6.703279 8.112590 9.924791 8.087700 5.702730 41 42 43 44 45 41 H 0.000000 42 H 4.291289 0.000000 43 H 4.953930 2.522943 0.000000 44 H 4.477062 5.989585 4.533650 0.000000 45 H 4.567108 7.200579 6.087150 1.772236 0.000000 46 H 3.494829 6.393028 6.056471 4.767275 4.408127 47 H 4.896583 6.872472 5.984039 4.909722 4.823197 48 H 3.556777 5.130748 4.542091 4.415796 4.737552 46 47 48 46 H 0.000000 47 H 1.775401 0.000000 48 H 1.774650 1.771091 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2295882 0.0722157 0.0655256 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2351349735 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-53453.chk" B after Tr= -0.000011 -0.000006 0.000009 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40649283. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 558. Iteration 1 A*A^-1 deviation from orthogonality is 2.05D-15 for 3106 1494. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 558. Iteration 1 A^-1*A deviation from orthogonality is 3.17D-15 for 2849 2420. Error on total polarization charges = 0.00935 SCF Done: E(RAPF) = -1794.20712089 A.U. after 3 cycles NFock= 3 Conv=0.59D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000005 0.000000265 -0.000000058 2 9 0.000000381 0.000000744 0.000000504 3 9 0.000000040 0.000000687 0.000000033 4 8 -0.000000019 -0.000000020 0.000000057 5 7 0.000000205 0.000000077 0.000000385 6 7 0.000000484 -0.000000393 0.000000377 7 7 0.000000532 -0.000000216 0.000000738 8 7 -0.000000207 0.000000017 -0.000000257 9 7 -0.000000497 -0.000001632 -0.000000909 10 6 0.000000505 -0.000000323 0.000000513 11 6 0.000000609 0.000000010 0.000000635 12 6 0.000000164 -0.000000019 0.000000342 13 6 0.000000043 0.000000382 -0.000000019 14 6 -0.000000028 0.000000511 0.000000035 15 6 -0.000000208 0.000000597 -0.000000224 16 6 -0.000000035 0.000000163 -0.000000143 17 6 -0.000000162 -0.000000105 -0.000000130 18 6 -0.000000174 -0.000000308 -0.000000154 19 6 -0.000000264 -0.000001477 -0.000000643 20 6 -0.000000196 -0.000000557 -0.000000311 21 6 -0.000000177 -0.000000749 -0.000000373 22 6 -0.000000203 -0.000001052 -0.000000511 23 6 -0.000000442 -0.000001068 -0.000000684 24 6 -0.000000363 -0.000000923 -0.000000626 25 6 -0.000000267 -0.000000658 -0.000000480 26 6 0.000000042 0.000000556 0.000000104 27 6 -0.000000082 0.000000559 0.000000169 28 6 0.000000056 0.000000644 0.000000365 29 6 0.000000159 0.000000999 0.000000230 30 6 0.000000156 0.000001018 0.000000464 31 6 0.000000203 0.000000673 0.000000633 32 1 0.000000467 -0.000000623 0.000000505 33 1 0.000000522 0.000000275 0.000000722 34 1 -0.000000070 -0.000000042 -0.000000105 35 1 0.000000026 0.000000602 0.000000118 36 1 -0.000000090 -0.000000198 -0.000000151 37 1 -0.000000119 -0.000000679 -0.000000280 38 1 -0.000000205 -0.000001202 -0.000000502 39 1 -0.000000431 -0.000000989 -0.000000705 40 1 -0.000000338 -0.000000468 -0.000000509 41 1 -0.000000078 0.000000352 -0.000000071 42 1 0.000000157 0.000001151 0.000000365 43 1 0.000000261 0.000001201 0.000000562 44 1 0.000000345 0.000000333 0.000000437 45 1 0.000000241 -0.000000049 0.000000313 46 1 -0.000000365 0.000000450 -0.000000352 47 1 -0.000000346 0.000000695 -0.000000285 48 1 -0.000000234 0.000000789 -0.000000128 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001632 RMS 0.000000499 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000370 RMS 0.000000056 Search for a local minimum. Step number 264 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 264 DE= 3.14D-11 DEPred=-7.70D-12 R=-4.08D+00 Trust test=-4.08D+00 RLast= 5.44D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 ITU= 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 0 0 -1 0 ITU= -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 -1 0 0 ITU= -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 -1 -1 ITU= 0 0 -1 0 -1 -1 -1 0 -1 0 0 0 -1 -1 0 -1 -1 0 0 -1 Eigenvalues --- 0.00222 0.00286 0.00302 0.00402 0.00504 Eigenvalues --- 0.00813 0.00948 0.01268 0.01473 0.01637 Eigenvalues --- 0.01795 0.01929 0.02049 0.02068 0.02079 Eigenvalues --- 0.02129 0.02143 0.02154 0.02175 0.02186 Eigenvalues --- 0.02195 0.02202 0.02213 0.02229 0.02234 Eigenvalues --- 0.02255 0.02268 0.02290 0.02305 0.02413 Eigenvalues --- 0.02476 0.02502 0.03123 0.04586 0.04694 Eigenvalues --- 0.04884 0.05088 0.05497 0.05563 0.05582 Eigenvalues --- 0.05801 0.06104 0.06284 0.06627 0.07318 Eigenvalues --- 0.07400 0.08459 0.08638 0.09900 0.12600 Eigenvalues --- 0.15078 0.15507 0.15784 0.15944 0.15959 Eigenvalues --- 0.15994 0.16001 0.16002 0.16011 0.16021 Eigenvalues --- 0.16026 0.16121 0.16191 0.16967 0.18637 Eigenvalues --- 0.19119 0.19349 0.20690 0.21998 0.22062 Eigenvalues --- 0.22355 0.22818 0.23015 0.23409 0.23760 Eigenvalues --- 0.23982 0.24477 0.24678 0.24852 0.24981 Eigenvalues --- 0.25087 0.25173 0.25808 0.26404 0.26583 Eigenvalues --- 0.27226 0.28521 0.29405 0.30088 0.31096 Eigenvalues --- 0.32188 0.33623 0.34445 0.34502 0.34532 Eigenvalues --- 0.34671 0.34741 0.34816 0.34997 0.35354 Eigenvalues --- 0.35415 0.35439 0.35466 0.35496 0.35577 Eigenvalues --- 0.35686 0.35982 0.36126 0.36543 0.37110 Eigenvalues --- 0.39627 0.40892 0.41299 0.42137 0.42340 Eigenvalues --- 0.42872 0.44216 0.45320 0.45568 0.46570 Eigenvalues --- 0.46785 0.46879 0.47225 0.47366 0.47549 Eigenvalues --- 0.47935 0.48504 0.49181 0.51298 0.51475 Eigenvalues --- 0.52637 0.53756 0.54057 0.56218 0.59269 Eigenvalues --- 0.65091 0.67583 1.26679 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 264 263 262 261 260 259 258 257 256 255 RFO step: Lambda=-4.12801758D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.21648122D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002034 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28399 -0.00000 0.00000 0.00000 0.00000 3.28399 R2 3.24078 0.00000 0.00000 0.00000 0.00000 3.24078 R3 2.56040 -0.00000 0.00000 -0.00000 -0.00000 2.56039 R4 2.54003 0.00000 0.00000 0.00000 0.00000 2.54003 R5 2.65202 0.00000 0.00000 0.00000 0.00000 2.65202 R6 1.84701 -0.00000 0.00000 0.00000 0.00000 1.84701 R7 2.55187 0.00000 0.00000 0.00000 0.00000 2.55187 R8 2.54375 -0.00000 0.00000 -0.00000 -0.00000 2.54375 R9 2.73198 0.00000 0.00000 0.00000 0.00000 2.73198 R10 2.49770 0.00000 0.00000 -0.00000 -0.00000 2.49770 R11 2.56659 -0.00000 0.00000 -0.00000 -0.00000 2.56659 R12 2.49785 -0.00000 0.00000 0.00000 0.00000 2.49785 R13 2.46561 -0.00000 0.00000 -0.00000 -0.00000 2.46561 R14 2.60519 0.00000 0.00000 0.00000 0.00000 2.60519 R15 2.19787 -0.00000 0.00000 -0.00000 -0.00000 2.19787 R16 2.04441 -0.00000 0.00000 -0.00000 -0.00000 2.04441 R17 2.04293 0.00000 0.00000 0.00000 0.00000 2.04293 R18 2.93706 -0.00000 0.00000 -0.00000 -0.00000 2.93706 R19 2.06209 0.00000 0.00000 0.00000 0.00000 2.06209 R20 2.06233 0.00000 0.00000 0.00000 0.00000 2.06233 R21 2.95973 -0.00000 0.00000 -0.00000 -0.00000 2.95973 R22 2.88182 -0.00000 0.00000 -0.00000 -0.00000 2.88182 R23 2.89967 -0.00000 0.00000 -0.00000 -0.00000 2.89967 R24 2.84265 -0.00000 0.00000 -0.00000 -0.00000 2.84265 R25 2.06638 0.00000 0.00000 0.00000 0.00000 2.06638 R26 2.06435 -0.00000 0.00000 -0.00000 -0.00000 2.06435 R27 2.06555 0.00000 0.00000 0.00000 0.00000 2.06555 R28 2.06492 -0.00000 0.00000 -0.00000 -0.00000 2.06492 R29 2.59246 0.00000 0.00000 -0.00000 -0.00000 2.59246 R30 2.04197 0.00000 0.00000 0.00000 0.00000 2.04197 R31 2.77702 0.00000 0.00000 0.00000 0.00000 2.77702 R32 2.70086 0.00000 0.00000 0.00000 0.00000 2.70086 R33 2.65142 -0.00000 0.00000 -0.00000 -0.00000 2.65142 R34 2.65026 0.00000 0.00000 0.00000 0.00000 2.65026 R35 2.61765 0.00000 0.00000 0.00000 0.00000 2.61765 R36 2.05050 0.00000 0.00000 0.00000 0.00000 2.05050 R37 2.65080 -0.00000 0.00000 -0.00000 -0.00000 2.65080 R38 2.04971 0.00000 0.00000 0.00000 0.00000 2.04971 R39 2.64891 -0.00000 0.00000 0.00000 0.00000 2.64891 R40 2.61958 0.00000 0.00000 -0.00000 -0.00000 2.61958 R41 2.04993 -0.00000 0.00000 -0.00000 -0.00000 2.04993 R42 2.04882 0.00000 0.00000 0.00000 0.00000 2.04882 R43 2.63789 -0.00000 0.00000 -0.00000 -0.00000 2.63789 R44 2.63943 -0.00000 0.00000 -0.00000 -0.00000 2.63943 R45 2.62049 -0.00000 0.00000 -0.00000 -0.00000 2.62049 R46 2.04610 -0.00000 0.00000 -0.00000 -0.00000 2.04610 R47 2.61997 0.00000 0.00000 0.00000 0.00000 2.61997 R48 2.62934 0.00000 0.00000 0.00000 0.00000 2.62934 R49 2.04877 0.00000 0.00000 0.00000 0.00000 2.04877 R50 2.61846 0.00000 0.00000 0.00000 0.00000 2.61846 R51 2.04931 0.00000 0.00000 0.00000 0.00000 2.04931 A1 1.56409 0.00000 0.00000 0.00000 0.00000 1.56409 A2 1.85758 0.00000 0.00000 0.00000 0.00000 1.85758 A3 1.91338 -0.00000 0.00000 -0.00000 -0.00000 1.91338 A4 2.11061 0.00000 0.00000 0.00000 0.00000 2.11061 A5 2.25878 0.00000 0.00000 0.00000 0.00000 2.25878 A6 1.78733 0.00000 0.00000 0.00000 0.00000 1.78734 A7 1.78476 0.00000 0.00000 -0.00000 -0.00000 1.78476 A8 1.96107 0.00000 0.00000 0.00000 0.00000 1.96107 A9 2.01072 -0.00000 0.00000 -0.00000 -0.00000 2.01072 A10 2.12132 0.00000 0.00000 0.00000 0.00000 2.12132 A11 2.15113 0.00000 0.00000 -0.00000 -0.00000 2.15113 A12 1.92858 0.00000 0.00000 0.00000 0.00000 1.92858 A13 2.14607 -0.00000 0.00000 -0.00000 -0.00000 2.14607 A14 2.20848 -0.00000 0.00000 -0.00000 -0.00000 2.20848 A15 1.96939 0.00000 0.00000 0.00000 0.00000 1.96939 A16 1.89858 -0.00000 0.00000 -0.00000 -0.00000 1.89858 A17 1.85784 -0.00000 0.00000 0.00000 0.00000 1.85784 A18 1.92835 -0.00000 0.00000 -0.00000 -0.00000 1.92835 A19 1.91199 -0.00000 0.00000 0.00000 0.00000 1.91199 A20 1.89515 0.00000 0.00000 0.00000 0.00000 1.89515 A21 1.91794 0.00000 0.00000 0.00000 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2.09597 A59 2.09304 0.00000 0.00000 0.00000 0.00000 2.09304 A60 2.09057 -0.00000 0.00000 -0.00000 -0.00000 2.09057 A61 2.09303 -0.00000 0.00000 -0.00000 -0.00000 2.09303 A62 2.09958 0.00000 0.00000 0.00000 0.00000 2.09958 A63 2.10886 -0.00000 0.00000 -0.00000 -0.00000 2.10886 A64 2.08274 -0.00000 0.00000 -0.00000 -0.00000 2.08274 A65 2.09156 0.00000 0.00000 0.00000 0.00000 2.09156 A66 2.09976 0.00000 0.00000 0.00000 0.00000 2.09976 A67 2.14152 -0.00000 0.00000 -0.00000 -0.00000 2.14152 A68 2.04182 0.00000 0.00000 0.00000 0.00000 2.04182 A69 2.09510 -0.00000 0.00000 -0.00000 -0.00000 2.09510 A70 2.08655 0.00000 0.00000 0.00000 0.00000 2.08655 A71 2.10154 -0.00000 0.00000 -0.00000 -0.00000 2.10154 A72 2.07013 0.00000 0.00000 0.00000 0.00000 2.07013 A73 2.07623 -0.00000 0.00000 -0.00000 -0.00000 2.07623 A74 2.13682 -0.00000 0.00000 0.00000 0.00000 2.13682 A75 2.06226 -0.00000 0.00000 -0.00000 -0.00000 2.06226 A76 2.10090 0.00000 0.00000 0.00000 0.00000 2.10090 A77 2.12003 0.00000 0.00000 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-0.00000 0.00000 -0.00000 -0.00000 3.13882 D122 -0.00061 -0.00000 0.00000 -0.00000 -0.00000 -0.00061 D123 -0.00349 -0.00000 0.00000 -0.00000 -0.00000 -0.00349 D124 3.14026 -0.00000 0.00000 -0.00000 -0.00000 3.14026 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 0.000020 0.000004 NO Predicted change in Energy=-9.194330D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965000 7.977811 6.696178 2 9 0 -2.000557 10.814027 2.790446 3 9 0 2.384596 9.355884 -0.047432 4 8 0 1.084290 8.430112 4.473325 5 7 0 1.112227 11.209735 5.093616 6 7 0 2.117102 10.937284 5.953592 7 7 0 2.694588 12.634683 4.573030 8 7 0 -0.488042 7.380426 6.491697 9 7 0 3.764718 4.202452 11.976110 10 6 0 3.038844 11.816511 5.601009 11 6 0 1.474410 12.219253 4.280182 12 6 0 -0.110572 10.438700 5.111381 13 6 0 -0.053997 9.196426 4.179092 14 6 0 -1.351648 8.342113 4.377329 15 6 0 -1.365896 7.116373 3.454367 16 6 0 -1.473548 7.894169 5.808169 17 6 0 -2.183206 7.277927 8.052648 18 6 0 -0.863211 7.031637 7.771602 19 6 0 2.980863 4.684892 11.265096 20 6 0 0.124513 6.436283 8.682369 21 6 0 -0.109827 6.366592 10.063977 22 6 0 0.820474 5.791128 10.913782 23 6 0 2.016710 5.277013 10.391874 24 6 0 2.266412 5.348554 9.014405 25 6 0 1.326432 5.923404 8.173217 26 6 0 0.067776 9.647529 2.727444 27 6 0 1.184460 9.289987 1.969984 28 6 0 1.297015 9.716453 0.655299 29 6 0 0.330565 10.498860 0.042113 30 6 0 -0.788113 10.862852 0.785096 31 6 0 -0.898400 10.436316 2.098820 32 1 0 3.991802 11.872405 6.110084 33 1 0 0.826372 12.616678 3.511540 34 1 0 0.907649 7.989448 5.327674 35 1 0 -2.211409 8.975222 4.141362 36 1 0 -2.733398 7.070032 8.959115 37 1 0 -1.019806 6.781011 10.485383 38 1 0 0.631593 5.744564 11.980857 39 1 0 3.191738 4.951462 8.610879 40 1 0 1.515237 5.972303 7.106712 41 1 0 1.959313 8.679508 2.416376 42 1 0 0.452552 10.813420 -0.988217 43 1 0 -1.576573 11.472904 0.358251 44 1 0 -0.940315 11.089422 4.830614 45 1 0 -0.256503 10.114576 6.143205 46 1 0 -0.483914 6.497373 3.634079 47 1 0 -2.259241 6.513435 3.636406 48 1 0 -1.368433 7.423863 2.405819 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.922298 0.000000 3 F 8.717427 5.423033 0.000000 4 O 4.641379 4.246341 4.794277 0.000000 5 N 5.444017 3.892377 5.611244 2.848131 0.000000 6 N 5.927704 5.193823 6.211655 3.089305 1.350393 7 N 7.630541 5.341983 5.674089 4.503490 2.192111 8 N 2.556170 5.270349 7.410444 2.765482 4.379395 9 N 9.349872 12.701486 13.154017 9.019400 10.173812 10 C 7.209796 5.856602 6.195773 4.069355 2.082660 11 C 6.598123 4.033530 5.268354 3.814065 1.346097 12 C 4.088437 3.016563 5.831956 2.422652 1.445700 13 C 4.036668 2.886879 4.882178 1.403391 2.499969 14 C 2.848277 3.008262 5.879265 2.439416 3.847987 15 C 3.715985 3.810017 5.598589 2.961013 5.058048 16 C 1.737811 4.232017 7.163096 2.934549 4.264950 17 C 1.714949 6.342565 9.528589 4.981527 5.922404 18 C 2.543481 6.357039 8.779958 4.077637 5.341392 19 C 8.189726 11.584495 12.253448 7.984473 9.173469 20 C 3.983259 7.641683 9.478473 4.755268 6.053145 21 C 4.700012 8.732628 10.835063 6.077780 7.046555 22 C 6.074503 9.958731 11.631947 6.965151 7.957434 23 C 6.765346 10.226371 11.213904 6.770573 8.005424 24 C 6.297209 9.317515 9.909064 5.613806 7.145500 25 C 4.981829 7.997579 8.971104 4.475647 6.121693 26 C 5.266549 2.375433 3.626658 2.358709 3.021611 27 C 6.424697 3.624939 2.348326 2.648799 3.667114 28 C 7.594726 4.078909 1.344125 4.034507 4.686438 29 C 7.841749 3.617567 2.352329 4.948077 5.160816 30 C 6.928433 2.343892 3.609727 4.798661 4.721754 31 C 5.608100 1.354903 4.068389 3.687029 3.689119 32 H 7.994277 6.931704 6.843318 4.793954 3.124786 33 H 6.784947 3.429439 5.072191 4.303358 2.136391 34 H 4.107354 4.782618 5.739362 0.977393 3.235257 35 H 2.844260 2.291427 6.230101 3.356930 4.116600 36 H 2.449201 7.253071 10.608339 6.045401 6.846025 37 H 4.424272 8.742949 11.364863 6.579635 7.295911 38 H 6.771315 10.820874 12.680472 7.986246 8.805293 39 H 7.122520 9.757409 9.747654 5.801870 7.474054 40 H 4.925762 7.377890 7.961544 3.627846 5.625448 41 H 6.561855 4.514052 2.590116 2.249200 3.779844 42 H 8.875262 4.505112 2.596590 5.992303 6.130329 43 H 7.369717 2.555279 4.509679 5.768242 5.451842 44 H 4.154733 2.315651 6.152684 3.361341 2.072819 45 H 3.493923 3.843429 6.773109 2.724637 2.043143 46 H 4.209980 4.652464 5.472930 2.626609 5.185005 47 H 3.464779 4.390633 6.573842 3.943765 5.962004 48 H 4.611190 3.469976 4.882250 3.361989 5.264101 6 7 8 9 10 6 N 0.000000 7 N 2.262875 0.000000 8 N 4.441573 6.435653 0.000000 9 N 9.183862 11.271792 7.633103 0.000000 10 C 1.321727 1.358182 5.736819 9.957043 0.000000 11 C 2.203814 1.321808 5.670649 11.346449 2.086681 12 C 2.433195 3.602928 3.376507 10.051526 3.472307 13 C 3.300470 4.419448 2.972270 10.015780 4.295620 14 C 4.609961 5.902244 2.478146 10.052634 5.731077 15 C 5.742539 6.941951 3.172652 10.365049 6.789779 16 C 4.708977 6.432061 1.304747 8.894475 5.982421 17 C 6.024083 8.037130 2.306655 7.760792 7.340237 18 C 5.238464 7.367695 1.378609 6.862937 6.544656 19 C 8.249276 10.395426 6.487260 1.163064 9.107427 20 C 5.628112 7.868425 2.462858 5.393499 6.850908 21 C 6.538020 8.792281 3.732571 4.832375 7.715816 22 C 7.264135 9.515866 4.877799 3.510128 8.333785 23 C 7.193545 9.404987 5.090138 2.592299 8.170812 24 C 6.373757 8.543818 4.252009 3.511433 7.354073 25 C 5.539936 7.737860 2.871017 4.834140 6.654121 26 C 4.033761 4.385136 4.429254 11.351390 4.667879 27 C 4.410503 4.499258 5.185515 11.517955 4.796499 28 C 5.498625 5.081132 6.535058 12.831778 5.648386 29 C 6.191083 5.538912 7.210539 13.923306 6.322365 30 C 5.929516 5.442153 6.691982 13.795941 6.224795 31 C 4.919703 4.885089 5.366956 12.576429 5.447215 32 H 2.100819 2.150900 6.355510 9.658675 1.081856 33 H 3.232641 2.148794 6.166632 12.291543 3.146614 34 H 3.247196 5.033969 1.916719 8.167367 4.388976 35 H 5.086243 6.135699 3.322265 10.948822 6.145620 36 H 6.893197 8.925588 3.350540 7.716915 8.192967 37 H 6.903038 9.111428 4.073279 5.635858 8.104690 38 H 8.093146 10.324999 5.836138 3.492077 9.130490 39 H 6.636722 8.693864 4.891991 3.494868 7.497439 40 H 5.132539 7.224799 2.524714 5.648324 6.224410 41 H 4.199326 4.564559 4.928021 10.709436 4.598702 42 H 7.139662 6.266673 8.283675 14.924782 7.149335 43 H 6.725917 6.112029 7.453351 14.709300 6.993328 44 H 3.260679 3.958119 4.089059 10.982978 4.117751 45 H 2.519287 4.186327 2.765977 9.227470 3.748316 46 H 5.644310 6.975033 2.990949 9.638828 6.676216 47 H 6.640193 7.930156 3.470087 10.544163 7.749321 48 H 6.089316 6.953962 4.179878 11.327718 6.994904 11 12 13 14 15 11 C 0.000000 12 C 2.524565 0.000000 13 C 3.388765 1.554223 0.000000 14 C 4.798776 2.544559 1.566221 0.000000 15 C 5.898194 3.919106 2.563772 1.534438 0.000000 16 C 5.452665 2.969488 2.522874 1.504266 2.481318 17 C 7.212930 4.789295 4.818569 3.915603 4.673144 18 C 6.675765 4.387633 4.271682 3.671104 4.347228 19 C 10.383882 8.973934 8.931728 8.921168 9.263579 20 C 7.392172 5.369037 5.284861 4.934025 5.478671 21 C 8.379483 6.411729 6.530157 6.146769 6.769551 22 C 9.260296 7.492305 7.597158 7.345125 7.885389 23 C 9.265072 7.684527 7.632056 7.544231 7.934373 24 C 8.381327 6.840559 6.600808 6.599563 6.872618 25 C 7.403738 5.641607 5.345212 5.237464 5.562315 26 C 3.317134 2.518117 1.524993 2.537911 2.998430 27 C 3.741882 3.586785 2.534302 3.622929 3.665011 28 C 4.408544 4.728595 3.809564 4.770506 4.656854 29 C 4.714802 5.088782 4.354173 5.125963 5.095359 30 C 4.378865 4.399512 3.851637 4.424459 4.636264 31 C 3.683399 3.113872 2.564737 3.127734 3.616362 32 H 3.131471 4.458968 5.220927 6.634596 7.640524 33 H 1.081069 2.860235 3.594273 4.874963 5.921373 34 H 4.394281 2.661277 1.923746 2.476278 3.072547 35 H 4.912053 2.737923 2.169051 1.093480 2.154570 36 H 8.130962 5.747364 5.877870 4.951786 5.672253 37 H 8.619751 6.563939 6.821754 6.313120 7.047512 38 H 10.096154 8.353168 8.558792 8.276118 8.864132 39 H 8.632782 7.298049 6.942279 7.075437 7.214463 40 H 6.856772 5.154930 4.629084 4.613519 4.790559 41 H 4.029727 3.826517 2.725396 3.862852 3.818093 42 H 5.547665 6.136988 5.438046 6.176697 6.058999 43 H 5.024647 5.080451 4.701002 5.099552 5.348802 44 H 2.722204 1.091212 2.189401 2.814671 4.226144 45 H 3.300997 1.091336 2.177555 2.731169 4.177298 46 H 6.082137 4.225620 2.786890 2.169896 1.092406 47 H 6.849157 4.711692 3.515118 2.171809 1.093040 48 H 5.881391 4.241642 2.830940 2.174930 1.092708 16 17 18 19 20 16 C 0.000000 17 C 2.433321 0.000000 18 C 2.229695 1.371871 0.000000 19 C 7.740755 6.611449 5.699879 0.000000 20 C 3.597256 2.535839 1.469538 4.230436 0.000000 21 C 4.722830 3.029006 2.502969 3.717952 1.403073 22 C 5.979348 4.406672 3.774514 2.452439 2.424829 23 C 6.327855 5.207199 4.270653 1.429236 2.801201 24 C 5.545034 4.944346 3.764555 2.452855 2.425106 25 C 4.161400 3.763884 2.486768 3.718974 1.402459 26 C 3.865335 6.248178 5.757878 10.295890 6.765829 27 C 4.872882 7.237980 6.553768 10.527728 7.370428 28 C 6.127708 8.531068 7.906743 11.862535 8.750321 29 C 6.579259 8.992337 8.555217 12.914397 9.549922 30 C 5.874876 8.222851 7.968382 12.735885 9.099138 31 C 4.533495 6.861065 6.616156 11.495571 7.771082 32 H 6.766651 7.938105 7.054419 8.902611 7.150104 33 H 5.732908 7.627679 7.224645 11.299234 8.088718 34 H 2.431060 4.181523 3.166407 7.104315 3.778836 35 H 2.119283 4.263773 4.332874 9.803785 5.702936 36 H 3.492117 1.080562 2.215685 6.607513 2.940388 37 H 4.829216 2.742011 2.729825 4.583342 2.163138 38 H 6.866913 5.070022 4.648529 2.674750 3.408171 39 H 6.187050 5.883373 4.634019 2.675892 3.408471 40 H 3.783202 4.034591 2.687245 4.593217 2.152228 41 H 4.889330 7.133894 6.273800 9.762190 6.903710 42 H 7.643478 10.059034 9.631591 13.931794 10.620130 43 H 6.520703 8.784622 8.671304 13.631089 9.876850 44 H 3.383725 5.143324 5.012083 9.889196 6.133643 45 H 2.554144 3.924886 3.538966 8.136078 4.485795 46 H 2.767143 4.797979 4.189081 8.574508 5.085188 47 H 2.690780 4.482568 4.395142 9.433937 5.581216 48 H 3.436310 5.707174 5.403769 10.242321 6.526812 21 22 23 24 25 21 C 0.000000 22 C 1.385203 0.000000 23 C 2.411816 1.402741 0.000000 24 C 2.790074 2.427806 1.401745 0.000000 25 C 2.415414 2.790016 2.411793 1.386223 0.000000 26 C 8.038706 9.080447 9.035665 7.927236 6.716381 27 C 8.702536 9.610724 9.366153 8.144285 7.059330 28 C 10.085831 10.994169 10.725087 9.481188 8.420640 29 C 10.849301 11.857316 11.714449 10.524979 9.383038 30 C 10.333153 11.441163 11.461187 10.366250 9.135304 31 C 8.979321 10.111175 10.192694 9.150228 7.887620 32 H 7.922790 8.373456 8.107645 7.346610 6.837495 33 H 9.103542 10.068831 10.130478 9.229348 8.171978 34 H 5.108961 6.003734 5.850935 4.734189 3.541332 35 H 6.804334 8.074432 8.403728 7.546533 6.171367 36 H 2.932350 4.252802 5.275532 5.288161 4.291225 37 H 1.085076 2.133079 3.389865 3.874912 3.403885 38 H 2.147336 1.084662 2.159171 3.410175 3.874649 39 H 3.874844 3.410468 2.158384 1.084778 2.148391 40 H 3.397309 3.874184 3.395172 2.143040 1.084191 41 H 8.253285 9.046856 8.671150 7.397537 6.413881 42 H 11.926506 12.923482 12.751661 11.541547 10.421507 43 H 11.064668 12.224879 12.327787 11.278528 10.014893 44 H 7.098093 8.256951 8.570631 7.793894 6.557354 45 H 5.425988 6.527671 6.827935 6.109325 4.918593 46 H 6.442098 7.429286 7.308227 6.150771 4.920423 47 H 6.779027 7.935148 8.090046 7.124701 5.812731 48 H 7.832579 8.935468 8.935616 7.822559 6.540379 26 27 28 29 30 26 C 0.000000 27 C 1.395910 0.000000 28 C 2.410304 1.386701 0.000000 29 C 2.829280 2.430473 1.386428 0.000000 30 C 2.445868 2.787276 2.383030 1.391386 0.000000 31 C 1.396727 2.380960 2.724299 2.396730 1.385629 32 H 5.638290 5.629430 6.454820 7.218834 7.226499 33 H 3.163245 3.683951 4.097673 4.094863 3.621597 34 H 3.196219 3.611385 4.996523 5.879399 5.636228 35 H 2.765112 4.043004 5.001110 5.058355 4.105294 36 H 7.302314 8.314190 9.602142 10.032829 9.218687 37 H 8.341785 9.146899 10.517368 11.167265 10.526665 38 H 10.058661 10.634531 12.020273 12.854087 12.391832 39 H 8.150275 8.182508 9.465007 10.601117 10.584262 40 H 5.897493 6.123922 7.462373 8.473590 8.317795 41 H 2.147496 1.082750 2.148322 3.405875 3.869937 42 H 3.913246 3.406977 2.148860 1.084163 2.164794 43 H 3.413056 3.871190 3.380956 2.164690 1.084449 44 H 2.742011 3.991972 4.931931 4.989353 4.054715 45 H 3.462761 4.491335 5.717433 6.141307 5.436162 46 H 3.324129 3.653954 4.733637 5.438520 5.221748 47 H 4.007963 4.727079 5.638553 5.958998 5.404777 48 H 2.666614 3.192120 3.927454 4.234301 3.845797 31 32 33 34 35 31 C 0.000000 32 H 6.485882 0.000000 33 H 3.118428 4.162490 0.000000 34 H 4.435591 5.020111 4.971540 0.000000 35 H 2.833860 7.123859 4.783826 3.479599 0.000000 36 H 7.858926 8.741171 8.550633 5.223975 5.207011 37 H 9.149340 8.377455 9.278894 5.637142 6.817704 38 H 11.045726 9.127289 10.908401 7.027130 8.943013 39 H 9.445621 7.402265 9.505459 5.022535 8.084629 40 H 7.129659 6.475943 7.586008 2.757357 5.630161 41 H 3.369530 5.288581 4.240784 3.171408 4.523046 42 H 3.390734 8.002101 4.862026 6.933427 6.065331 43 H 2.136356 8.015609 4.126208 6.557514 4.577484 44 H 2.809092 5.155181 2.682098 3.643059 2.561365 45 H 4.107626 4.597734 3.789300 2.556660 3.021118 46 H 4.247833 7.419812 6.259214 2.651603 3.062893 47 H 4.427759 8.597278 6.840042 3.881777 2.513497 48 H 3.064319 7.889438 5.745008 3.746688 2.475770 36 37 38 39 40 36 H 0.000000 37 H 2.312882 0.000000 38 H 4.712850 2.457190 0.000000 39 H 6.302130 4.959649 4.305822 0.000000 40 H 4.763119 4.300682 4.958828 2.472911 0.000000 41 H 8.210930 8.808423 10.092375 7.334103 5.433729 42 H 11.095614 12.250374 13.925596 11.576197 9.491765 43 H 9.731310 11.175091 13.144384 11.548673 9.238919 44 H 6.034498 7.109511 9.064457 8.308960 6.115167 45 H 4.830487 5.527187 7.346012 6.681132 4.607150 46 H 5.808969 6.878081 8.454571 6.377209 4.041223 47 H 5.372695 6.965363 8.864420 7.543097 5.155825 48 H 6.703284 8.112593 9.924792 8.087688 5.702717 41 42 43 44 45 41 H 0.000000 42 H 4.291289 0.000000 43 H 4.953930 2.522943 0.000000 44 H 4.477061 5.989578 4.533642 0.000000 45 H 4.567112 7.200578 6.087145 1.772236 0.000000 46 H 3.494835 6.393032 6.056473 4.767275 4.408127 47 H 4.896585 6.872469 5.984035 4.909721 4.823195 48 H 3.556775 5.130747 4.542091 4.415795 4.737550 46 47 48 46 H 0.000000 47 H 1.775401 0.000000 48 H 1.774650 1.771091 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2295883 0.0722156 0.0655257 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2349437467 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-53453.chk" B after Tr= 0.000011 0.000007 -0.000010 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40649283. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 370. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 3166 1671. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 365. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2420 1729. Error on total polarization charges = 0.00935 SCF Done: E(RAPF) = -1794.20712089 A.U. after 4 cycles NFock= 4 Conv=0.26D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000034 0.000000216 0.000000056 2 9 0.000000137 0.000000875 0.000000429 3 9 -0.000000095 0.000000703 0.000000163 4 8 -0.000000064 0.000000169 -0.000000124 5 7 0.000000494 -0.000000146 0.000000520 6 7 0.000000238 -0.000000312 0.000000449 7 7 0.000000561 -0.000000166 0.000000614 8 7 0.000000019 -0.000000176 -0.000000103 9 7 -0.000000393 -0.000001672 -0.000000822 10 6 0.000000443 -0.000000463 0.000000481 11 6 0.000000416 0.000000109 0.000000611 12 6 0.000000381 0.000000270 0.000000344 13 6 0.000000098 0.000000162 0.000000298 14 6 -0.000000074 0.000000329 -0.000000007 15 6 -0.000000311 0.000000620 -0.000000193 16 6 -0.000000270 0.000000262 -0.000000004 17 6 -0.000000043 -0.000000097 -0.000000218 18 6 -0.000000152 -0.000000201 -0.000000247 19 6 -0.000000452 -0.000001392 -0.000000809 20 6 -0.000000221 -0.000000525 -0.000000464 21 6 -0.000000190 -0.000000776 -0.000000403 22 6 -0.000000344 -0.000001009 -0.000000465 23 6 -0.000000248 -0.000001158 -0.000000599 24 6 -0.000000341 -0.000000900 -0.000000661 25 6 -0.000000367 -0.000000569 -0.000000494 26 6 0.000000145 0.000000491 0.000000295 27 6 0.000000118 0.000000445 0.000000061 28 6 0.000000020 0.000000820 -0.000000019 29 6 0.000000126 0.000000930 0.000000487 30 6 0.000000260 0.000000970 0.000000449 31 6 0.000000137 0.000000898 0.000000097 32 1 0.000000516 -0.000000657 0.000000510 33 1 0.000000538 0.000000285 0.000000733 34 1 -0.000000095 -0.000000068 -0.000000121 35 1 0.000000048 0.000000596 0.000000180 36 1 -0.000000148 -0.000000178 -0.000000219 37 1 -0.000000104 -0.000000742 -0.000000270 38 1 -0.000000233 -0.000001219 -0.000000500 39 1 -0.000000407 -0.000000957 -0.000000718 40 1 -0.000000292 -0.000000466 -0.000000458 41 1 -0.000000037 0.000000273 0.000000050 42 1 0.000000154 0.000001126 0.000000453 43 1 0.000000316 0.000001166 0.000000589 44 1 0.000000354 0.000000255 0.000000571 45 1 0.000000248 -0.000000029 0.000000289 46 1 -0.000000297 0.000000434 -0.000000328 47 1 -0.000000315 0.000000690 -0.000000303 48 1 -0.000000239 0.000000783 -0.000000180 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001672 RMS 0.000000500 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000389 RMS 0.000000059 Search for a local minimum. Step number 265 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 265 DE= 4.55D-13 DEPred=-9.19D-12 R=-4.95D-02 Trust test=-4.95D-02 RLast= 5.96D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 0 0 ITU= -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 0 0 -1 ITU= 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 -1 0 ITU= 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 -1 ITU= -1 0 0 -1 0 -1 -1 -1 0 -1 0 0 0 -1 -1 0 -1 -1 0 0 Eigenvalues --- 0.00222 0.00286 0.00302 0.00402 0.00504 Eigenvalues --- 0.00813 0.00948 0.01268 0.01473 0.01637 Eigenvalues --- 0.01795 0.01929 0.02049 0.02068 0.02079 Eigenvalues --- 0.02129 0.02143 0.02154 0.02175 0.02186 Eigenvalues --- 0.02195 0.02202 0.02213 0.02229 0.02234 Eigenvalues --- 0.02255 0.02268 0.02290 0.02305 0.02413 Eigenvalues --- 0.02476 0.02502 0.03123 0.04586 0.04694 Eigenvalues --- 0.04884 0.05088 0.05497 0.05563 0.05582 Eigenvalues --- 0.05801 0.06104 0.06284 0.06627 0.07318 Eigenvalues --- 0.07400 0.08459 0.08638 0.09900 0.12600 Eigenvalues --- 0.15078 0.15507 0.15784 0.15944 0.15959 Eigenvalues --- 0.15994 0.16001 0.16002 0.16011 0.16021 Eigenvalues --- 0.16026 0.16121 0.16191 0.16967 0.18637 Eigenvalues --- 0.19119 0.19349 0.20690 0.21998 0.22062 Eigenvalues --- 0.22355 0.22818 0.23015 0.23409 0.23760 Eigenvalues --- 0.23982 0.24477 0.24678 0.24852 0.24981 Eigenvalues --- 0.25087 0.25173 0.25808 0.26404 0.26583 Eigenvalues --- 0.27226 0.28521 0.29405 0.30088 0.31096 Eigenvalues --- 0.32188 0.33623 0.34445 0.34502 0.34532 Eigenvalues --- 0.34671 0.34741 0.34816 0.34997 0.35354 Eigenvalues --- 0.35415 0.35439 0.35466 0.35496 0.35577 Eigenvalues --- 0.35686 0.35982 0.36126 0.36543 0.37110 Eigenvalues --- 0.39627 0.40892 0.41299 0.42137 0.42340 Eigenvalues --- 0.42872 0.44216 0.45320 0.45568 0.46570 Eigenvalues --- 0.46785 0.46879 0.47225 0.47366 0.47549 Eigenvalues --- 0.47935 0.48504 0.49181 0.51298 0.51475 Eigenvalues --- 0.52637 0.53756 0.54057 0.56218 0.59269 Eigenvalues --- 0.65091 0.67583 1.26679 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 265 264 263 262 261 260 259 258 257 256 RFO step: Lambda=-4.32853199D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.21648126D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002026 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28399 -0.00000 0.00000 -0.00000 -0.00000 3.28399 R2 3.24078 -0.00000 0.00000 -0.00000 -0.00000 3.24078 R3 2.56039 0.00000 0.00000 0.00000 0.00000 2.56040 R4 2.54003 -0.00000 0.00000 -0.00000 -0.00000 2.54003 R5 2.65202 -0.00000 0.00000 -0.00000 -0.00000 2.65202 R6 1.84701 -0.00000 0.00000 -0.00000 -0.00000 1.84701 R7 2.55187 -0.00000 0.00000 -0.00000 -0.00000 2.55187 R8 2.54375 0.00000 0.00000 0.00000 0.00000 2.54375 R9 2.73198 -0.00000 0.00000 -0.00000 -0.00000 2.73198 R10 2.49770 -0.00000 0.00000 0.00000 0.00000 2.49770 R11 2.56659 0.00000 0.00000 0.00000 0.00000 2.56659 R12 2.49785 -0.00000 0.00000 -0.00000 -0.00000 2.49785 R13 2.46561 0.00000 0.00000 0.00000 0.00000 2.46561 R14 2.60519 -0.00000 0.00000 0.00000 0.00000 2.60519 R15 2.19787 0.00000 0.00000 0.00000 0.00000 2.19787 R16 2.04441 0.00000 0.00000 0.00000 0.00000 2.04441 R17 2.04293 -0.00000 0.00000 -0.00000 -0.00000 2.04293 R18 2.93706 0.00000 0.00000 0.00000 0.00000 2.93706 R19 2.06209 -0.00000 0.00000 -0.00000 -0.00000 2.06209 R20 2.06233 -0.00000 0.00000 -0.00000 -0.00000 2.06233 R21 2.95973 0.00000 0.00000 0.00000 0.00000 2.95973 R22 2.88182 0.00000 0.00000 0.00000 0.00000 2.88182 R23 2.89967 0.00000 0.00000 0.00000 0.00000 2.89967 R24 2.84265 0.00000 0.00000 0.00000 0.00000 2.84265 R25 2.06638 -0.00000 0.00000 -0.00000 -0.00000 2.06638 R26 2.06435 0.00000 0.00000 0.00000 0.00000 2.06435 R27 2.06555 -0.00000 0.00000 -0.00000 -0.00000 2.06555 R28 2.06492 0.00000 0.00000 0.00000 0.00000 2.06492 R29 2.59246 -0.00000 0.00000 0.00000 0.00000 2.59246 R30 2.04197 -0.00000 0.00000 -0.00000 -0.00000 2.04197 R31 2.77702 -0.00000 0.00000 -0.00000 -0.00000 2.77702 R32 2.70086 -0.00000 0.00000 -0.00000 -0.00000 2.70086 R33 2.65142 -0.00000 0.00000 0.00000 0.00000 2.65142 R34 2.65026 -0.00000 0.00000 -0.00000 -0.00000 2.65026 R35 2.61765 -0.00000 0.00000 -0.00000 -0.00000 2.61765 R36 2.05050 -0.00000 0.00000 -0.00000 -0.00000 2.05050 R37 2.65080 0.00000 0.00000 0.00000 0.00000 2.65080 R38 2.04971 0.00000 0.00000 0.00000 0.00000 2.04971 R39 2.64891 0.00000 0.00000 -0.00000 -0.00000 2.64891 R40 2.61958 0.00000 0.00000 0.00000 0.00000 2.61958 R41 2.04993 0.00000 0.00000 0.00000 0.00000 2.04993 R42 2.04882 -0.00000 0.00000 -0.00000 -0.00000 2.04882 R43 2.63789 0.00000 0.00000 0.00000 0.00000 2.63789 R44 2.63943 0.00000 0.00000 0.00000 0.00000 2.63943 R45 2.62049 0.00000 0.00000 0.00000 0.00000 2.62049 R46 2.04610 0.00000 0.00000 0.00000 0.00000 2.04610 R47 2.61997 -0.00000 0.00000 -0.00000 -0.00000 2.61997 R48 2.62934 -0.00000 0.00000 -0.00000 -0.00000 2.62934 R49 2.04877 -0.00000 0.00000 -0.00000 -0.00000 2.04877 R50 2.61846 -0.00000 0.00000 -0.00000 -0.00000 2.61846 R51 2.04931 -0.00000 0.00000 -0.00000 -0.00000 2.04931 A1 1.56409 -0.00000 0.00000 -0.00000 -0.00000 1.56409 A2 1.85758 -0.00000 0.00000 -0.00000 -0.00000 1.85758 A3 1.91338 0.00000 0.00000 0.00000 0.00000 1.91338 A4 2.11061 -0.00000 0.00000 -0.00000 -0.00000 2.11061 A5 2.25878 -0.00000 0.00000 -0.00000 -0.00000 2.25878 A6 1.78734 -0.00000 0.00000 -0.00000 -0.00000 1.78733 A7 1.78476 -0.00000 0.00000 0.00000 0.00000 1.78476 A8 1.96107 -0.00000 0.00000 -0.00000 -0.00000 1.96107 A9 2.01072 0.00000 0.00000 0.00000 0.00000 2.01072 A10 2.12132 -0.00000 0.00000 -0.00000 -0.00000 2.12132 A11 2.15113 -0.00000 0.00000 0.00000 0.00000 2.15113 A12 1.92858 -0.00000 0.00000 -0.00000 -0.00000 1.92858 A13 2.14607 0.00000 0.00000 0.00000 0.00000 2.14607 A14 2.20848 0.00000 0.00000 0.00000 0.00000 2.20848 A15 1.96939 -0.00000 0.00000 -0.00000 -0.00000 1.96939 A16 1.89858 0.00000 0.00000 0.00000 0.00000 1.89858 A17 1.85784 0.00000 0.00000 -0.00000 -0.00000 1.85784 A18 1.92835 0.00000 0.00000 0.00000 0.00000 1.92835 A19 1.91199 0.00000 0.00000 -0.00000 -0.00000 1.91199 A20 1.89515 -0.00000 0.00000 -0.00000 -0.00000 1.89515 A21 1.91794 -0.00000 0.00000 -0.00000 -0.00000 1.91794 A22 1.92584 -0.00000 0.00000 0.00000 0.00000 1.92584 A23 1.87165 -0.00000 0.00000 -0.00000 -0.00000 1.87164 A24 1.90699 0.00000 0.00000 0.00000 0.00000 1.90699 A25 1.91502 0.00000 0.00000 0.00000 0.00000 1.91502 A26 1.92623 0.00000 0.00000 0.00000 0.00000 1.92623 A27 1.94689 -0.00000 0.00000 -0.00000 -0.00000 1.94689 A28 1.92833 0.00000 0.00000 0.00000 0.00000 1.92833 A29 1.88421 0.00000 0.00000 -0.00000 -0.00000 1.88421 A30 1.91082 0.00000 0.00000 -0.00000 -0.00000 1.91082 A31 1.90224 0.00000 0.00000 0.00000 0.00000 1.90224 A32 1.89015 -0.00000 0.00000 -0.00000 -0.00000 1.89015 A33 1.92431 -0.00000 0.00000 -0.00000 -0.00000 1.92431 A34 1.92629 0.00000 0.00000 0.00000 0.00000 1.92629 A35 1.93095 0.00000 0.00000 0.00000 0.00000 1.93096 A36 1.89643 0.00000 0.00000 -0.00000 -0.00000 1.89643 A37 1.89567 0.00000 0.00000 -0.00000 -0.00000 1.89567 A38 1.88930 -0.00000 0.00000 -0.00000 -0.00000 1.88930 A39 1.98177 0.00000 0.00000 0.00000 0.00000 1.98177 A40 2.14274 0.00000 0.00000 0.00000 0.00000 2.14274 A41 2.15838 -0.00000 0.00000 -0.00000 -0.00000 2.15838 A42 1.92822 0.00000 0.00000 0.00000 0.00000 1.92822 A43 2.10590 -0.00000 0.00000 -0.00000 -0.00000 2.10590 A44 2.24879 0.00000 0.00000 0.00000 0.00000 2.24879 A45 1.98955 0.00000 0.00000 -0.00000 -0.00000 1.98955 A46 2.08860 -0.00000 0.00000 -0.00000 -0.00000 2.08860 A47 2.20493 0.00000 0.00000 0.00000 0.00000 2.20493 A48 2.11548 -0.00000 0.00000 -0.00000 -0.00000 2.11548 A49 2.09345 0.00000 0.00000 0.00000 0.00000 2.09345 A50 2.07426 0.00000 0.00000 -0.00000 -0.00000 2.07426 A51 2.10897 0.00000 0.00000 0.00000 0.00000 2.10897 A52 2.09847 0.00000 0.00000 0.00000 0.00000 2.09847 A53 2.07560 -0.00000 0.00000 -0.00000 -0.00000 2.07560 A54 2.09063 -0.00000 0.00000 0.00000 0.00000 2.09063 A55 2.09951 0.00000 0.00000 -0.00000 -0.00000 2.09951 A56 2.09301 0.00000 0.00000 0.00000 0.00000 2.09301 A57 2.09417 0.00000 0.00000 0.00000 0.00000 2.09417 A58 2.09597 0.00000 0.00000 0.00000 0.00000 2.09597 A59 2.09304 -0.00000 0.00000 -0.00000 -0.00000 2.09304 A60 2.09057 -0.00000 0.00000 0.00000 0.00000 2.09057 A61 2.09303 0.00000 0.00000 0.00000 0.00000 2.09303 A62 2.09958 -0.00000 0.00000 -0.00000 -0.00000 2.09958 A63 2.10886 0.00000 0.00000 0.00000 0.00000 2.10886 A64 2.08274 0.00000 0.00000 0.00000 0.00000 2.08274 A65 2.09156 -0.00000 0.00000 -0.00000 -0.00000 2.09156 A66 2.09976 -0.00000 0.00000 -0.00000 -0.00000 2.09976 A67 2.14152 0.00000 0.00000 0.00000 0.00000 2.14152 A68 2.04182 -0.00000 0.00000 -0.00000 -0.00000 2.04182 A69 2.09510 0.00000 0.00000 0.00000 0.00000 2.09510 A70 2.08655 -0.00000 0.00000 -0.00000 -0.00000 2.08655 A71 2.10154 0.00000 0.00000 0.00000 0.00000 2.10154 A72 2.07013 -0.00000 0.00000 -0.00000 -0.00000 2.07013 A73 2.07623 0.00000 0.00000 0.00000 0.00000 2.07623 A74 2.13682 0.00000 0.00000 -0.00000 -0.00000 2.13682 A75 2.06226 0.00000 0.00000 0.00000 0.00000 2.06226 A76 2.10090 -0.00000 0.00000 -0.00000 -0.00000 2.10090 A77 2.12003 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0.00000 -0.00285 D11 -3.13384 0.00000 0.00000 0.00000 0.00000 -3.13384 D12 -3.11304 0.00000 0.00000 0.00000 0.00000 -3.11304 D13 0.03915 0.00000 0.00000 0.00000 0.00000 0.03915 D14 -1.56341 0.00000 0.00000 -0.00000 -0.00000 -1.56341 D15 2.57340 -0.00000 0.00000 -0.00000 -0.00000 2.57340 D16 0.53431 -0.00000 0.00000 -0.00000 -0.00000 0.53431 D17 1.54370 0.00000 0.00000 -0.00000 -0.00000 1.54370 D18 -0.60267 -0.00000 0.00000 -0.00000 -0.00000 -0.60268 D19 -2.64176 -0.00000 0.00000 -0.00000 -0.00000 -2.64176 D20 -0.00034 0.00000 0.00000 0.00000 0.00000 -0.00034 D21 3.13367 0.00000 0.00000 0.00000 0.00000 3.13368 D22 -0.00129 -0.00000 0.00000 -0.00000 -0.00000 -0.00129 D23 -3.13516 -0.00000 0.00000 -0.00000 -0.00000 -3.13516 D24 0.00243 -0.00000 0.00000 -0.00000 -0.00000 0.00243 D25 3.13295 0.00000 0.00000 0.00000 0.00000 3.13295 D26 -0.00822 0.00000 0.00000 -0.00000 -0.00000 -0.00822 D27 -3.12400 0.00000 0.00000 0.00000 0.00000 -3.12400 D28 0.01375 0.00000 0.00000 0.00000 0.00000 0.01375 D29 3.14111 0.00000 0.00000 0.00000 0.00000 3.14111 D30 0.92107 -0.00000 0.00000 0.00000 0.00000 0.92107 D31 3.03642 -0.00000 0.00000 0.00000 0.00000 3.03642 D32 -1.13276 0.00000 0.00000 0.00000 0.00000 -1.13276 D33 3.05077 -0.00000 0.00000 0.00000 0.00000 3.05077 D34 -1.11706 -0.00000 0.00000 0.00000 0.00000 -1.11706 D35 0.99694 0.00000 0.00000 0.00000 0.00000 0.99694 D36 -1.14529 -0.00000 0.00000 0.00000 0.00000 -1.14529 D37 0.97006 -0.00000 0.00000 0.00000 0.00000 0.97006 D38 3.08406 0.00000 0.00000 0.00000 0.00000 3.08407 D39 -1.05488 0.00000 0.00000 -0.00000 -0.00000 -1.05488 D40 1.07487 0.00000 0.00000 -0.00000 -0.00000 1.07487 D41 3.13880 0.00000 0.00000 -0.00000 -0.00000 3.13880 D42 3.11775 0.00000 0.00000 0.00000 0.00000 3.11775 D43 -1.03568 0.00000 0.00000 0.00000 0.00000 -1.03568 D44 1.02825 0.00000 0.00000 -0.00000 -0.00000 1.02825 D45 1.01057 -0.00000 0.00000 -0.00000 -0.00000 1.01057 D46 3.14033 -0.00000 0.00000 -0.00000 -0.00000 3.14033 D47 -1.07893 -0.00000 0.00000 -0.00000 -0.00000 -1.07893 D48 -0.01249 0.00000 0.00000 0.00000 0.00000 -0.01249 D49 -3.14008 0.00000 0.00000 -0.00000 -0.00000 -3.14008 D50 2.06998 -0.00000 0.00000 -0.00000 -0.00000 2.06998 D51 -1.05761 -0.00000 0.00000 -0.00000 -0.00000 -1.05761 D52 -2.11083 0.00000 0.00000 0.00000 0.00000 -2.11083 D53 1.04477 0.00000 0.00000 0.00000 0.00000 1.04477 D54 1.00718 -0.00000 0.00000 -0.00000 -0.00000 1.00718 D55 3.10242 -0.00000 0.00000 -0.00000 -0.00000 3.10242 D56 -1.09012 -0.00000 0.00000 -0.00000 -0.00000 -1.09013 D57 -1.13264 -0.00000 0.00000 -0.00000 -0.00000 -1.13264 D58 0.96261 -0.00000 0.00000 -0.00000 -0.00000 0.96260 D59 3.05324 0.00000 0.00000 -0.00000 -0.00000 3.05324 D60 3.08600 0.00000 0.00000 -0.00000 -0.00000 3.08599 D61 -1.10194 0.00000 0.00000 -0.00000 -0.00000 -1.10195 D62 0.98869 0.00000 0.00000 -0.00000 -0.00000 0.98869 D63 2.36177 0.00000 0.00000 0.00001 0.00001 2.36178 D64 -0.80796 0.00000 0.00000 0.00001 0.00001 -0.80795 D65 -1.77058 0.00000 0.00000 0.00001 0.00001 -1.77057 D66 1.34287 0.00000 0.00000 0.00001 0.00001 1.34288 D67 0.30147 0.00000 0.00000 0.00001 0.00001 0.30148 D68 -2.86825 0.00000 0.00000 0.00001 0.00001 -2.86825 D69 -0.01286 -0.00000 0.00000 -0.00000 -0.00000 -0.01286 D70 -3.13910 -0.00000 0.00000 -0.00000 -0.00000 -3.13910 D71 3.10336 -0.00000 0.00000 0.00000 0.00000 3.10336 D72 -0.02288 -0.00000 0.00000 0.00000 0.00000 -0.02288 D73 2.86910 0.00000 0.00000 0.00003 0.00003 2.86913 D74 -0.27394 0.00000 0.00000 0.00003 0.00003 -0.27391 D75 -0.28863 0.00000 0.00000 0.00003 0.00003 -0.28861 D76 2.85151 0.00000 0.00000 0.00003 0.00003 2.85154 D77 3.12972 0.00000 0.00000 0.00000 0.00000 3.12972 D78 -0.03088 0.00000 0.00000 0.00000 0.00000 -0.03088 D79 -0.01044 -0.00000 0.00000 0.00000 0.00000 -0.01044 D80 3.11214 0.00000 0.00000 0.00000 0.00000 3.11215 D81 -3.13286 -0.00000 0.00000 -0.00000 -0.00000 -3.13286 D82 0.00039 -0.00000 0.00000 -0.00000 -0.00000 0.00039 D83 0.00732 -0.00000 0.00000 -0.00000 -0.00000 0.00732 D84 3.14057 0.00000 0.00000 -0.00000 -0.00000 3.14057 D85 0.00632 0.00000 0.00000 -0.00000 -0.00000 0.00632 D86 3.13841 0.00000 0.00000 0.00000 0.00000 3.13841 D87 -3.11651 -0.00000 0.00000 -0.00000 -0.00000 -3.11651 D88 0.01558 -0.00000 0.00000 -0.00000 -0.00000 0.01558 D89 3.13927 -0.00000 0.00000 -0.00000 -0.00000 3.13927 D90 0.00104 -0.00000 0.00000 -0.00000 -0.00000 0.00104 D91 0.00714 -0.00000 0.00000 -0.00000 -0.00000 0.00714 D92 -3.13109 -0.00000 0.00000 -0.00000 -0.00000 -3.13109 D93 3.14085 -0.00000 0.00000 0.00000 0.00000 3.14085 D94 0.00279 -0.00000 0.00000 -0.00000 -0.00000 0.00279 D95 -0.00411 -0.00000 0.00000 0.00000 0.00000 -0.00411 D96 3.14101 -0.00000 0.00000 0.00000 0.00000 3.14101 D97 -0.00013 0.00000 0.00000 0.00000 0.00000 -0.00013 D98 -3.13335 -0.00000 0.00000 0.00000 0.00000 -3.13335 D99 3.13792 0.00000 0.00000 0.00000 0.00000 3.13792 D100 0.00470 -0.00000 0.00000 0.00000 0.00000 0.00470 D101 -3.12829 -0.00000 0.00000 0.00000 0.00000 -3.12829 D102 0.01275 -0.00000 0.00000 0.00000 0.00000 0.01275 D103 0.00008 0.00000 0.00000 0.00000 0.00000 0.00008 D104 3.14111 0.00000 0.00000 0.00000 0.00000 3.14111 D105 -0.01083 -0.00000 0.00000 -0.00000 -0.00000 -0.01083 D106 3.12856 -0.00000 0.00000 -0.00000 -0.00000 3.12856 D107 -3.13885 -0.00000 0.00000 -0.00000 -0.00000 -3.13886 D108 0.00054 -0.00000 0.00000 -0.00000 -0.00000 0.00054 D109 3.14109 0.00000 0.00000 -0.00000 -0.00000 3.14109 D110 -0.00063 -0.00000 0.00000 -0.00000 -0.00000 -0.00063 D111 0.00006 0.00000 0.00000 0.00000 0.00000 0.00006 D112 3.14153 -0.00000 0.00000 0.00000 0.00000 3.14153 D113 -3.14116 -0.00000 0.00000 -0.00000 -0.00000 -3.14116 D114 0.00016 -0.00000 0.00000 -0.00000 -0.00000 0.00016 D115 0.00055 -0.00000 0.00000 -0.00000 -0.00000 0.00055 D116 -3.14131 -0.00000 0.00000 -0.00000 -0.00000 -3.14131 D117 0.00006 0.00000 0.00000 0.00000 0.00000 0.00006 D118 -3.14080 0.00000 0.00000 0.00000 0.00000 -3.14080 D119 -3.14126 -0.00000 0.00000 0.00000 0.00000 -3.14126 D120 0.00106 0.00000 0.00000 0.00000 0.00000 0.00106 D121 3.13882 0.00000 0.00000 0.00000 0.00000 3.13882 D122 -0.00061 0.00000 0.00000 0.00000 0.00000 -0.00061 D123 -0.00349 0.00000 0.00000 0.00000 0.00000 -0.00349 D124 3.14026 0.00000 0.00000 0.00000 0.00000 3.14026 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 0.000020 0.000004 NO Predicted change in Energy=-9.342383D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965006 7.977806 6.696179 2 9 0 -2.000555 10.814036 2.790445 3 9 0 2.384592 9.355874 -0.047430 4 8 0 1.084285 8.430107 4.473324 5 7 0 1.112234 11.209731 5.093614 6 7 0 2.117111 10.937276 5.953586 7 7 0 2.694600 12.634670 4.573018 8 7 0 -0.488045 7.380430 6.491699 9 7 0 3.764726 4.202469 11.976111 10 6 0 3.038856 11.816497 5.600997 11 6 0 1.474418 12.219245 4.280177 12 6 0 -0.110568 10.438700 5.111384 13 6 0 -0.053999 9.196426 4.179094 14 6 0 -1.351653 8.342117 4.377332 15 6 0 -1.365908 7.116379 3.454369 16 6 0 -1.473553 7.894171 5.808172 17 6 0 -2.183211 7.277920 8.052647 18 6 0 -0.863215 7.031636 7.771603 19 6 0 2.980869 4.684906 11.265097 20 6 0 0.124510 6.436284 8.682369 21 6 0 -0.109844 6.366560 10.063973 22 6 0 0.820459 5.791100 10.913779 23 6 0 2.016713 5.277022 10.391875 24 6 0 2.266430 5.348595 9.014411 25 6 0 1.326447 5.923440 8.173222 26 6 0 0.067773 9.647529 2.727445 27 6 0 1.184456 9.289982 1.969985 28 6 0 1.297013 9.716447 0.655300 29 6 0 0.330567 10.498859 0.042114 30 6 0 -0.788109 10.862855 0.785097 31 6 0 -0.898399 10.436320 2.098821 32 1 0 3.991817 11.872387 6.110068 33 1 0 0.826378 12.616673 3.511537 34 1 0 0.907645 7.989445 5.327673 35 1 0 -2.211413 8.975230 4.141368 36 1 0 -2.733404 7.070023 8.959113 37 1 0 -1.019838 6.780949 10.485377 38 1 0 0.631565 5.744510 11.980850 39 1 0 3.191769 4.951531 8.610887 40 1 0 1.515265 5.972363 7.106721 41 1 0 1.959306 8.679499 2.416378 42 1 0 0.452556 10.813419 -0.988216 43 1 0 -1.576566 11.472911 0.358251 44 1 0 -0.940311 11.089424 4.830622 45 1 0 -0.256495 10.114574 6.143208 46 1 0 -0.483926 6.497377 3.634077 47 1 0 -2.259253 6.513441 3.636410 48 1 0 -1.368447 7.423869 2.405821 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.922309 0.000000 3 F 8.717428 5.423033 0.000000 4 O 4.641381 4.246343 4.794273 0.000000 5 N 5.444028 3.892380 5.611240 2.848130 0.000000 6 N 5.927717 5.193826 6.211648 3.089304 1.350393 7 N 7.630552 5.341980 5.674077 4.503487 2.192111 8 N 2.556170 5.270353 7.410441 2.765481 4.379393 9 N 9.349873 12.701486 13.154007 9.019396 10.173799 10 C 7.209808 5.856603 6.195761 4.069352 2.082660 11 C 6.598133 4.033529 5.268349 3.814063 1.346097 12 C 4.088446 3.016569 5.831955 2.422651 1.445700 13 C 4.036671 2.886882 4.882177 1.403391 2.499969 14 C 2.848277 3.008266 5.879265 2.439416 3.847988 15 C 3.715980 3.810018 5.598588 2.961013 5.058047 16 C 1.737810 4.232023 7.163095 2.934550 4.264952 17 C 1.714949 6.342574 9.528587 4.981528 5.922413 18 C 2.543481 6.357045 8.779955 4.077637 5.341395 19 C 8.189727 11.584496 12.253439 7.984470 9.173458 20 C 3.983259 7.641687 9.478469 4.755267 6.053144 21 C 4.700010 8.732642 10.835067 6.077790 7.046577 22 C 6.074502 9.958743 11.631949 6.965158 7.957450 23 C 6.765347 10.226373 11.213896 6.770570 8.005416 24 C 6.297211 9.317508 9.909047 5.613792 7.145469 25 C 4.981831 7.997572 8.971087 4.475631 6.121662 26 C 5.266553 2.375434 3.626658 2.358708 3.021610 27 C 6.424698 3.624940 2.348326 2.648796 3.667112 28 C 7.594729 4.078909 1.344125 4.034505 4.686435 29 C 7.841753 3.617567 2.352329 4.948074 5.160813 30 C 6.928441 2.343892 3.609727 4.798660 4.721753 31 C 5.608107 1.354903 4.068389 3.687030 3.689119 32 H 7.994290 6.931705 6.843302 4.793951 3.124786 33 H 6.784956 3.429435 5.072188 4.303356 2.136391 34 H 4.107355 4.782621 5.739358 0.977393 3.235256 35 H 2.844261 2.291432 6.230103 3.356929 4.116600 36 H 2.449199 7.253080 10.608338 6.045402 6.846035 37 H 4.424270 8.742973 11.364877 6.579654 7.295954 38 H 6.771313 10.820891 12.680480 7.986259 8.805322 39 H 7.122522 9.757394 9.747627 5.801846 7.474004 40 H 4.925766 7.377874 7.961517 3.627814 5.625393 41 H 6.561853 4.514052 2.590116 2.249196 3.779840 42 H 8.875266 4.505112 2.596590 5.992300 6.130326 43 H 7.369726 2.555279 4.509679 5.768241 5.451842 44 H 4.154740 2.315660 6.152688 3.361341 2.072819 45 H 3.493936 3.843438 6.773107 2.724634 2.043143 46 H 4.209976 4.652465 5.472924 2.626608 5.185003 47 H 3.464771 4.390637 6.573842 3.943764 5.962005 48 H 4.611185 3.469975 4.882252 3.361991 5.264101 6 7 8 9 10 6 N 0.000000 7 N 2.262876 0.000000 8 N 4.441572 6.435651 0.000000 9 N 9.183848 11.271777 7.633103 0.000000 10 C 1.321727 1.358182 5.736818 9.957027 0.000000 11 C 2.203814 1.321808 5.670646 11.346436 2.086681 12 C 2.433194 3.602927 3.376504 10.051515 3.472307 13 C 3.300470 4.419445 2.972269 10.015775 4.295618 14 C 4.609962 5.902242 2.478146 10.052634 5.731077 15 C 5.742540 6.941947 3.172655 10.365055 6.789777 16 C 4.708981 6.432062 1.304747 8.894476 5.982423 17 C 6.024095 8.037140 2.306654 7.760793 7.340249 18 C 5.238469 7.367698 1.378609 6.862937 6.544661 19 C 8.249264 10.395413 6.487260 1.163064 9.107414 20 C 5.628112 7.868425 2.462858 5.393499 6.850909 21 C 6.538047 8.792309 3.732574 4.832375 7.715846 22 C 7.264155 9.515887 4.877801 3.510128 8.333808 23 C 7.193537 9.404978 5.090139 2.592299 8.170803 24 C 6.373720 8.543781 4.252006 3.511433 7.354033 25 C 5.539900 7.737824 2.871014 4.834140 6.654082 26 C 4.033759 4.385129 4.429253 11.351386 4.667874 27 C 4.410498 4.499250 5.185513 11.517948 4.796491 28 C 5.498620 5.081120 6.535057 12.831770 5.648375 29 C 6.191078 5.538901 7.210539 13.923299 6.322355 30 C 5.929513 5.442144 6.691983 13.795936 6.224788 31 C 4.919703 4.885083 5.366958 12.576426 5.447211 32 H 2.100819 2.150900 6.355509 9.658658 1.081856 33 H 3.232641 2.148794 6.166629 12.291530 3.146614 34 H 3.247196 5.033967 1.916718 8.167364 4.388974 35 H 5.086244 6.135697 3.322264 10.948821 6.145619 36 H 6.893210 8.925601 3.350540 7.716919 8.192982 37 H 6.903089 9.111481 4.073285 5.635858 8.104747 38 H 8.093181 10.325037 5.836140 3.492078 9.130531 39 H 6.636662 8.693801 4.891987 3.494869 7.497371 40 H 5.132475 7.224736 2.524708 5.648324 6.224342 41 H 4.199321 4.564551 4.928017 10.709428 4.598693 42 H 7.139657 6.266660 8.283675 14.924775 7.149324 43 H 6.725915 6.112021 7.453353 14.709296 6.993322 44 H 3.260679 3.958120 4.089054 10.982965 4.117751 45 H 2.519286 4.186327 2.765973 9.227456 3.748316 46 H 5.644309 6.975027 2.990953 9.638836 6.676212 47 H 6.640194 7.930153 3.470089 10.544170 7.749320 48 H 6.089317 6.953958 4.179880 11.327725 6.994902 11 12 13 14 15 11 C 0.000000 12 C 2.524565 0.000000 13 C 3.388763 1.554224 0.000000 14 C 4.798775 2.544560 1.566221 0.000000 15 C 5.898191 3.919107 2.563772 1.534438 0.000000 16 C 5.452666 2.969489 2.522874 1.504267 2.481318 17 C 7.212938 4.789302 4.818571 3.915603 4.673141 18 C 6.675768 4.387634 4.271682 3.671104 4.347228 19 C 10.383871 8.973924 8.931723 8.921168 9.263585 20 C 7.392171 5.369034 5.284859 4.934025 5.478673 21 C 8.379506 6.411744 6.530166 6.146772 6.769549 22 C 9.260313 7.492315 7.597164 7.345127 7.885389 23 C 9.265064 7.684519 7.632053 7.544231 7.934378 24 C 8.381294 6.840534 6.600794 6.599560 6.872627 25 C 7.403706 5.641581 5.345197 5.237461 5.562324 26 C 3.317129 2.518118 1.524994 2.537912 2.998430 27 C 3.741877 3.586785 2.534301 3.622929 3.665010 28 C 4.408538 4.728596 3.809564 4.770507 4.656854 29 C 4.714796 5.088784 4.354173 5.125965 5.095359 30 C 4.378859 4.399515 3.851639 4.424461 4.636265 31 C 3.683395 3.113876 2.564738 3.127737 3.616363 32 H 3.131471 4.458967 5.220925 6.634595 7.640521 33 H 1.081069 2.860235 3.594271 4.874961 5.921370 34 H 4.394279 2.661275 1.923745 2.476278 3.072548 35 H 4.912052 2.737923 2.169051 1.093480 2.154571 36 H 8.130972 5.747371 5.877873 4.951785 5.672248 37 H 8.619797 6.563971 6.821773 6.313126 7.047507 38 H 10.096185 8.353187 8.558804 8.276122 8.864130 39 H 8.632729 7.298011 6.942257 7.075432 7.214476 40 H 6.856716 5.154887 4.629057 4.613514 4.790574 41 H 4.029722 3.826515 2.725395 3.862851 3.818091 42 H 5.547658 6.136989 5.438046 6.176698 6.058999 43 H 5.024641 5.080455 4.701003 5.099556 5.348804 44 H 2.722205 1.091211 2.189402 2.814671 4.226144 45 H 3.300998 1.091336 2.177555 2.731171 4.177299 46 H 6.082133 4.225620 2.786888 2.169895 1.092406 47 H 6.849156 4.711693 3.515118 2.171810 1.093040 48 H 5.881388 4.241644 2.830941 2.174930 1.092708 16 17 18 19 20 16 C 0.000000 17 C 2.433321 0.000000 18 C 2.229695 1.371871 0.000000 19 C 7.740755 6.611450 5.699880 0.000000 20 C 3.597256 2.535839 1.469537 4.230437 0.000000 21 C 4.722832 3.029003 2.502969 3.717952 1.403073 22 C 5.979349 4.406670 3.774514 2.452440 2.424829 23 C 6.327856 5.207201 4.270654 1.429236 2.801202 24 C 5.545033 4.944349 3.764555 2.452855 2.425106 25 C 4.161399 3.763888 2.486768 3.718974 1.402459 26 C 3.865337 6.248180 5.757878 10.295885 6.765828 27 C 4.872881 7.237980 6.553766 10.527722 7.370425 28 C 6.127709 8.531068 7.906742 11.862528 8.750318 29 C 6.579261 8.992340 8.555218 12.914391 9.549920 30 C 5.874879 8.222856 7.968385 12.735881 9.099138 31 C 4.533498 6.861070 6.616160 11.495569 7.771083 32 H 6.766654 7.938118 7.054425 8.902597 7.150106 33 H 5.732908 7.627685 7.224647 11.299223 8.088716 34 H 2.431061 4.181524 3.166408 7.104312 3.778835 35 H 2.119283 4.263773 4.332874 9.803784 5.702935 36 H 3.492116 1.080562 2.215685 6.607516 2.940389 37 H 4.829220 2.742005 2.729825 4.583341 2.163138 38 H 6.866914 5.070018 4.648529 2.674751 3.408171 39 H 6.187048 5.883377 4.634019 2.675892 3.408471 40 H 3.783200 4.034597 2.687246 4.593216 2.152228 41 H 4.889327 7.133891 6.273796 9.762182 6.903704 42 H 7.643480 10.059037 9.631592 13.931788 10.620128 43 H 6.520708 8.784629 8.671308 13.631087 9.876852 44 H 3.383724 5.143327 5.012081 9.889184 6.133637 45 H 2.554147 3.924895 3.538967 8.136066 4.485791 46 H 2.767144 4.797977 4.189082 8.574515 5.085192 47 H 2.690779 4.482562 4.395141 9.433943 5.581217 48 H 3.436310 5.707170 5.403770 10.242327 6.526814 21 22 23 24 25 21 C 0.000000 22 C 1.385203 0.000000 23 C 2.411816 1.402741 0.000000 24 C 2.790074 2.427806 1.401745 0.000000 25 C 2.415414 2.790016 2.411793 1.386223 0.000000 26 C 8.038716 9.080454 9.035662 7.927223 6.716367 27 C 8.702542 9.610729 9.366148 8.144270 7.059314 28 C 10.085838 10.994173 10.725081 9.481173 8.420625 29 C 10.849309 11.857322 11.714445 10.524965 9.383025 30 C 10.333163 11.441171 11.461185 10.366238 9.135293 31 C 8.979333 10.111183 10.192693 9.150217 7.887609 32 H 7.922823 8.373482 8.107636 7.346566 6.837454 33 H 9.103562 10.068846 10.130470 9.229318 8.171948 34 H 5.108970 6.003741 5.850933 4.734176 3.541317 35 H 6.804337 8.074434 8.403727 7.546529 6.171363 36 H 2.932345 4.252800 5.275535 5.288167 4.291231 37 H 1.085076 2.133078 3.389864 3.874911 3.403885 38 H 2.147336 1.084662 2.159171 3.410175 3.874649 39 H 3.874843 3.410468 2.158384 1.084778 2.148391 40 H 3.397309 3.874184 3.395171 2.143039 1.084191 41 H 8.253289 9.046858 8.671142 7.397519 6.413862 42 H 11.926513 12.923487 12.751657 11.541532 10.421493 43 H 11.064680 12.224888 12.327786 11.278518 10.014883 44 H 7.098104 8.256957 8.570621 7.793869 6.557328 45 H 5.426004 6.527680 6.827925 6.109297 4.918563 46 H 6.442097 7.429287 7.308234 6.150784 4.920436 47 H 6.779019 7.935143 8.090051 7.124714 5.812745 48 H 7.832578 8.935469 8.935622 7.822567 6.540387 26 27 28 29 30 26 C 0.000000 27 C 1.395911 0.000000 28 C 2.410304 1.386701 0.000000 29 C 2.829280 2.430473 1.386428 0.000000 30 C 2.445868 2.787276 2.383030 1.391386 0.000000 31 C 1.396728 2.380961 2.724299 2.396730 1.385629 32 H 5.638284 5.629420 6.454807 7.218822 7.226491 33 H 3.163241 3.683948 4.097670 4.094858 3.621591 34 H 3.196218 3.611383 4.996520 5.879397 5.636228 35 H 2.765113 4.043006 5.001112 5.058358 4.105299 36 H 7.302316 8.314190 9.602142 10.032831 9.218693 37 H 8.341804 9.146915 10.517384 11.167282 10.526685 38 H 10.058674 10.634541 12.020282 12.854098 12.391845 39 H 8.150254 8.182483 9.464983 10.601094 10.584242 40 H 5.897468 6.123894 7.462348 8.473567 8.317775 41 H 2.147496 1.082750 2.148322 3.405875 3.869937 42 H 3.913246 3.406977 2.148860 1.084163 2.164793 43 H 3.413056 3.871190 3.380956 2.164689 1.084449 44 H 2.742015 3.991976 4.931937 4.989360 4.054723 45 H 3.462761 4.491334 5.717432 6.141308 5.436166 46 H 3.324126 3.653949 4.733632 5.438516 5.221745 47 H 4.007964 4.727079 5.638554 5.959000 5.404780 48 H 2.666615 3.192122 3.927457 4.234303 3.845798 31 32 33 34 35 31 C 0.000000 32 H 6.485877 0.000000 33 H 3.118423 4.162490 0.000000 34 H 4.435592 5.020110 4.971538 0.000000 35 H 2.833864 7.123858 4.783823 3.479599 0.000000 36 H 7.858932 8.741188 8.550641 5.223977 5.207010 37 H 9.149361 8.377515 9.278935 5.637160 6.817710 38 H 11.045740 9.127335 10.908429 7.027141 8.943017 39 H 9.445601 7.402190 9.505411 5.022513 8.084623 40 H 7.129638 6.475871 7.585958 2.757324 5.630155 41 H 3.369531 5.288570 4.240782 3.171404 4.523045 42 H 3.390734 8.002088 4.862021 6.933425 6.065335 43 H 2.136356 8.015602 4.126202 6.557514 4.577490 44 H 2.809100 5.155181 2.682100 3.643058 2.561365 45 H 4.107631 4.597734 3.789301 2.556657 3.021121 46 H 4.247832 7.419807 6.259209 2.651604 3.062893 47 H 4.427762 8.597276 6.840040 3.881777 2.513499 48 H 3.064319 7.889435 5.745004 3.746691 2.475770 36 37 38 39 40 36 H 0.000000 37 H 2.312868 0.000000 38 H 4.712844 2.457189 0.000000 39 H 6.302138 4.959649 4.305822 0.000000 40 H 4.763129 4.300683 4.958828 2.472909 0.000000 41 H 8.210927 8.808436 10.092382 7.334075 5.433698 42 H 11.095616 12.250392 13.925607 11.576173 9.491742 43 H 9.731317 11.175113 13.144399 11.548654 9.238901 44 H 6.034501 7.109539 9.064472 8.308924 6.115128 45 H 4.830496 5.527222 7.346031 6.681091 4.607103 46 H 5.808966 6.878076 8.454569 6.377225 4.041244 47 H 5.372687 6.965347 8.864409 7.543117 5.155851 48 H 6.703280 8.112590 9.924791 8.087699 5.702730 41 42 43 44 45 41 H 0.000000 42 H 4.291289 0.000000 43 H 4.953930 2.522942 0.000000 44 H 4.477062 5.989585 4.533651 0.000000 45 H 4.567108 7.200579 6.087150 1.772235 0.000000 46 H 3.494829 6.393028 6.056471 4.767275 4.408127 47 H 4.896583 6.872472 5.984040 4.909722 4.823197 48 H 3.556776 5.130748 4.542092 4.415797 4.737552 46 47 48 46 H 0.000000 47 H 1.775401 0.000000 48 H 1.774650 1.771091 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2295882 0.0722157 0.0655256 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2351429913 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-53453.chk" B after Tr= -0.000012 -0.000007 0.000010 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40649283. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 124. Iteration 1 A*A^-1 deviation from orthogonality is 1.92D-15 for 1100 308. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 124. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2041 60. Error on total polarization charges = 0.00935 SCF Done: E(RAPF) = -1794.20712089 A.U. after 4 cycles NFock= 4 Conv=0.28D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000087 0.000000289 -0.000000078 2 9 0.000000386 0.000000739 0.000000512 3 9 0.000000036 0.000000686 0.000000038 4 8 -0.000000010 -0.000000028 0.000000049 5 7 0.000000269 0.000000061 0.000000438 6 7 0.000000460 -0.000000355 0.000000301 7 7 0.000000587 -0.000000152 0.000000711 8 7 -0.000000271 0.000000004 -0.000000166 9 7 -0.000000473 -0.000001647 -0.000000887 10 6 0.000000482 -0.000000403 0.000000586 11 6 0.000000529 -0.000000039 0.000000636 12 6 0.000000165 -0.000000002 0.000000346 13 6 0.000000051 0.000000413 0.000000004 14 6 -0.000000031 0.000000513 0.000000006 15 6 -0.000000196 0.000000578 -0.000000225 16 6 0.000000079 0.000000129 -0.000000102 17 6 -0.000000112 -0.000000128 -0.000000105 18 6 -0.000000122 -0.000000282 -0.000000273 19 6 -0.000000363 -0.000001417 -0.000000732 20 6 -0.000000215 -0.000000558 -0.000000297 21 6 -0.000000164 -0.000000753 -0.000000381 22 6 -0.000000155 -0.000001077 -0.000000526 23 6 -0.000000411 -0.000001084 -0.000000655 24 6 -0.000000372 -0.000000920 -0.000000585 25 6 -0.000000262 -0.000000667 -0.000000464 26 6 0.000000026 0.000000551 0.000000130 27 6 -0.000000038 0.000000547 0.000000136 28 6 0.000000045 0.000000648 0.000000367 29 6 0.000000151 0.000000999 0.000000246 30 6 0.000000184 0.000001012 0.000000437 31 6 0.000000166 0.000000698 0.000000624 32 1 0.000000478 -0.000000611 0.000000497 33 1 0.000000521 0.000000284 0.000000707 34 1 -0.000000076 -0.000000046 -0.000000100 35 1 0.000000007 0.000000616 0.000000110 36 1 -0.000000095 -0.000000201 -0.000000143 37 1 -0.000000130 -0.000000684 -0.000000279 38 1 -0.000000214 -0.000001208 -0.000000516 39 1 -0.000000441 -0.000000972 -0.000000703 40 1 -0.000000337 -0.000000457 -0.000000504 41 1 -0.000000082 0.000000352 -0.000000070 42 1 0.000000157 0.000001149 0.000000369 43 1 0.000000260 0.000001200 0.000000571 44 1 0.000000339 0.000000329 0.000000420 45 1 0.000000238 -0.000000054 0.000000310 46 1 -0.000000369 0.000000453 -0.000000350 47 1 -0.000000353 0.000000698 -0.000000280 48 1 -0.000000234 0.000000798 -0.000000131 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001647 RMS 0.000000498 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000380 RMS 0.000000052 Search for a local minimum. Step number 266 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 266 DE= -1.55D-11 DEPred=-9.34D-12 R= 1.65D+00 Trust test= 1.65D+00 RLast= 6.03D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 0 ITU= 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 0 0 ITU= -1 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 -1 ITU= 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 ITU= -1 -1 0 0 -1 0 -1 -1 -1 0 -1 0 0 0 -1 -1 0 -1 -1 0 Eigenvalues --- 0.00222 0.00286 0.00302 0.00402 0.00504 Eigenvalues --- 0.00813 0.00948 0.01268 0.01473 0.01637 Eigenvalues --- 0.01795 0.01929 0.02049 0.02068 0.02079 Eigenvalues --- 0.02129 0.02143 0.02154 0.02175 0.02186 Eigenvalues --- 0.02195 0.02202 0.02213 0.02229 0.02234 Eigenvalues --- 0.02255 0.02268 0.02290 0.02305 0.02413 Eigenvalues --- 0.02476 0.02502 0.03123 0.04586 0.04694 Eigenvalues --- 0.04884 0.05088 0.05497 0.05563 0.05582 Eigenvalues --- 0.05801 0.06104 0.06284 0.06627 0.07318 Eigenvalues --- 0.07400 0.08459 0.08638 0.09900 0.12600 Eigenvalues --- 0.15078 0.15507 0.15784 0.15944 0.15959 Eigenvalues --- 0.15994 0.16001 0.16002 0.16011 0.16021 Eigenvalues --- 0.16026 0.16121 0.16191 0.16967 0.18637 Eigenvalues --- 0.19119 0.19349 0.20690 0.21998 0.22062 Eigenvalues --- 0.22355 0.22818 0.23015 0.23409 0.23760 Eigenvalues --- 0.23982 0.24477 0.24678 0.24852 0.24981 Eigenvalues --- 0.25087 0.25173 0.25808 0.26404 0.26583 Eigenvalues --- 0.27226 0.28521 0.29405 0.30088 0.31096 Eigenvalues --- 0.32188 0.33623 0.34445 0.34502 0.34532 Eigenvalues --- 0.34671 0.34741 0.34816 0.34997 0.35354 Eigenvalues --- 0.35415 0.35439 0.35466 0.35496 0.35577 Eigenvalues --- 0.35686 0.35982 0.36126 0.36543 0.37110 Eigenvalues --- 0.39627 0.40892 0.41299 0.42137 0.42340 Eigenvalues --- 0.42872 0.44216 0.45320 0.45568 0.46570 Eigenvalues --- 0.46785 0.46879 0.47225 0.47366 0.47549 Eigenvalues --- 0.47935 0.48504 0.49181 0.51298 0.51475 Eigenvalues --- 0.52637 0.53756 0.54057 0.56218 0.59269 Eigenvalues --- 0.65091 0.67583 1.26679 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 266 265 264 263 262 261 260 259 258 257 RFO step: Lambda=-3.01145232D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.21648123D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001306 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28399 0.00000 0.00000 0.00000 0.00000 3.28399 R2 3.24078 0.00000 0.00000 0.00000 0.00000 3.24078 R3 2.56040 -0.00000 0.00000 -0.00000 -0.00000 2.56039 R4 2.54003 0.00000 0.00000 0.00000 0.00000 2.54003 R5 2.65202 0.00000 0.00000 0.00000 0.00000 2.65202 R6 1.84701 0.00000 0.00000 -0.00000 -0.00000 1.84701 R7 2.55187 0.00000 0.00000 0.00000 0.00000 2.55187 R8 2.54375 -0.00000 0.00000 -0.00000 -0.00000 2.54375 R9 2.73198 0.00000 0.00000 0.00000 0.00000 2.73198 R10 2.49770 -0.00000 0.00000 -0.00000 -0.00000 2.49770 R11 2.56659 -0.00000 0.00000 -0.00000 -0.00000 2.56659 R12 2.49785 0.00000 0.00000 0.00000 0.00000 2.49785 R13 2.46561 -0.00000 0.00000 -0.00000 -0.00000 2.46561 R14 2.60519 0.00000 0.00000 -0.00000 -0.00000 2.60519 R15 2.19787 -0.00000 0.00000 -0.00000 -0.00000 2.19787 R16 2.04441 -0.00000 0.00000 -0.00000 -0.00000 2.04441 R17 2.04293 0.00000 0.00000 0.00000 0.00000 2.04293 R18 2.93706 -0.00000 0.00000 -0.00000 -0.00000 2.93706 R19 2.06209 0.00000 0.00000 0.00000 0.00000 2.06209 R20 2.06233 0.00000 0.00000 0.00000 0.00000 2.06233 R21 2.95973 -0.00000 0.00000 -0.00000 -0.00000 2.95973 R22 2.88182 -0.00000 0.00000 -0.00000 -0.00000 2.88182 R23 2.89967 -0.00000 0.00000 -0.00000 -0.00000 2.89967 R24 2.84265 0.00000 0.00000 -0.00000 -0.00000 2.84265 R25 2.06638 0.00000 0.00000 0.00000 0.00000 2.06638 R26 2.06435 -0.00000 0.00000 -0.00000 -0.00000 2.06435 R27 2.06555 0.00000 0.00000 0.00000 0.00000 2.06555 R28 2.06492 -0.00000 0.00000 -0.00000 -0.00000 2.06492 R29 2.59246 0.00000 0.00000 -0.00000 -0.00000 2.59246 R30 2.04197 0.00000 0.00000 0.00000 0.00000 2.04197 R31 2.77702 0.00000 0.00000 0.00000 0.00000 2.77702 R32 2.70086 -0.00000 0.00000 0.00000 0.00000 2.70086 R33 2.65142 -0.00000 0.00000 -0.00000 -0.00000 2.65142 R34 2.65026 0.00000 0.00000 0.00000 0.00000 2.65026 R35 2.61765 0.00000 0.00000 0.00000 0.00000 2.61765 R36 2.05050 0.00000 0.00000 0.00000 0.00000 2.05050 R37 2.65080 -0.00000 0.00000 -0.00000 -0.00000 2.65080 R38 2.04971 -0.00000 0.00000 -0.00000 -0.00000 2.04971 R39 2.64891 -0.00000 0.00000 -0.00000 -0.00000 2.64891 R40 2.61958 -0.00000 0.00000 -0.00000 -0.00000 2.61958 R41 2.04993 -0.00000 0.00000 -0.00000 -0.00000 2.04993 R42 2.04882 0.00000 0.00000 0.00000 0.00000 2.04882 R43 2.63789 -0.00000 0.00000 -0.00000 -0.00000 2.63789 R44 2.63943 -0.00000 0.00000 -0.00000 -0.00000 2.63943 R45 2.62049 -0.00000 0.00000 -0.00000 -0.00000 2.62049 R46 2.04610 -0.00000 0.00000 -0.00000 -0.00000 2.04610 R47 2.61997 0.00000 0.00000 0.00000 0.00000 2.61997 R48 2.62934 0.00000 0.00000 0.00000 0.00000 2.62934 R49 2.04877 0.00000 0.00000 0.00000 0.00000 2.04877 R50 2.61846 0.00000 0.00000 0.00000 0.00000 2.61846 R51 2.04931 0.00000 0.00000 0.00000 0.00000 2.04931 A1 1.56409 0.00000 0.00000 -0.00000 -0.00000 1.56409 A2 1.85758 -0.00000 0.00000 0.00000 0.00000 1.85758 A3 1.91338 -0.00000 0.00000 -0.00000 -0.00000 1.91338 A4 2.11061 0.00000 0.00000 0.00000 0.00000 2.11061 A5 2.25878 0.00000 0.00000 0.00000 0.00000 2.25878 A6 1.78733 0.00000 0.00000 0.00000 0.00000 1.78733 A7 1.78476 0.00000 0.00000 -0.00000 -0.00000 1.78476 A8 1.96107 0.00000 0.00000 0.00000 0.00000 1.96107 A9 2.01072 -0.00000 0.00000 -0.00000 -0.00000 2.01072 A10 2.12132 0.00000 0.00000 0.00000 0.00000 2.12132 A11 2.15113 -0.00000 0.00000 -0.00000 -0.00000 2.15113 A12 1.92858 0.00000 0.00000 0.00000 0.00000 1.92858 A13 2.14607 -0.00000 0.00000 -0.00000 -0.00000 2.14607 A14 2.20848 -0.00000 0.00000 -0.00000 -0.00000 2.20848 A15 1.96939 0.00000 0.00000 0.00000 0.00000 1.96939 A16 1.89858 -0.00000 0.00000 -0.00000 -0.00000 1.89858 A17 1.85784 -0.00000 0.00000 0.00000 0.00000 1.85784 A18 1.92835 -0.00000 0.00000 -0.00000 -0.00000 1.92835 A19 1.91199 -0.00000 0.00000 0.00000 0.00000 1.91199 A20 1.89515 0.00000 0.00000 0.00000 0.00000 1.89515 A21 1.91794 0.00000 0.00000 0.00000 0.00000 1.91794 A22 1.92584 0.00000 0.00000 -0.00000 -0.00000 1.92584 A23 1.87164 0.00000 0.00000 0.00000 0.00000 1.87165 A24 1.90699 -0.00000 0.00000 -0.00000 -0.00000 1.90699 A25 1.91502 -0.00000 0.00000 -0.00000 -0.00000 1.91502 A26 1.92623 -0.00000 0.00000 -0.00000 -0.00000 1.92623 A27 1.94689 0.00000 0.00000 0.00000 0.00000 1.94689 A28 1.92833 0.00000 0.00000 -0.00000 -0.00000 1.92833 A29 1.88421 -0.00000 0.00000 -0.00000 -0.00000 1.88421 A30 1.91082 -0.00000 0.00000 0.00000 0.00000 1.91082 A31 1.90224 -0.00000 0.00000 -0.00000 -0.00000 1.90224 A32 1.89015 0.00000 0.00000 0.00000 0.00000 1.89015 A33 1.92431 0.00000 0.00000 0.00000 0.00000 1.92431 A34 1.92629 -0.00000 0.00000 -0.00000 -0.00000 1.92629 A35 1.93096 -0.00000 0.00000 -0.00000 -0.00000 1.93096 A36 1.89643 0.00000 0.00000 0.00000 0.00000 1.89643 A37 1.89567 0.00000 0.00000 0.00000 0.00000 1.89567 A38 1.88930 0.00000 0.00000 0.00000 0.00000 1.88930 A39 1.98177 -0.00000 0.00000 -0.00000 -0.00000 1.98177 A40 2.14274 -0.00000 0.00000 -0.00000 -0.00000 2.14274 A41 2.15838 0.00000 0.00000 0.00000 0.00000 2.15838 A42 1.92822 -0.00000 0.00000 -0.00000 -0.00000 1.92822 A43 2.10590 0.00000 0.00000 0.00000 0.00000 2.10590 A44 2.24879 -0.00000 0.00000 -0.00000 -0.00000 2.24879 A45 1.98955 -0.00000 0.00000 0.00000 0.00000 1.98955 A46 2.08860 0.00000 0.00000 0.00000 0.00000 2.08860 A47 2.20493 -0.00000 0.00000 -0.00000 -0.00000 2.20493 A48 2.11548 0.00000 0.00000 0.00000 0.00000 2.11548 A49 2.09345 -0.00000 0.00000 -0.00000 -0.00000 2.09345 A50 2.07426 -0.00000 0.00000 0.00000 0.00000 2.07426 A51 2.10897 -0.00000 0.00000 -0.00000 -0.00000 2.10897 A52 2.09847 -0.00000 0.00000 -0.00000 -0.00000 2.09847 A53 2.07560 0.00000 0.00000 0.00000 0.00000 2.07560 A54 2.09063 0.00000 0.00000 -0.00000 -0.00000 2.09063 A55 2.09951 0.00000 0.00000 0.00000 0.00000 2.09951 A56 2.09301 -0.00000 0.00000 -0.00000 -0.00000 2.09301 A57 2.09417 -0.00000 0.00000 -0.00000 -0.00000 2.09417 A58 2.09597 -0.00000 0.00000 -0.00000 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0.00000 0.00000 0.00000 2.12003 A78 2.08259 -0.00000 0.00000 -0.00000 -0.00000 2.08259 A79 2.11945 0.00000 0.00000 0.00000 0.00000 2.11945 A80 2.08114 0.00000 0.00000 -0.00000 -0.00000 2.08114 A81 2.08334 -0.00000 0.00000 -0.00000 -0.00000 2.08334 A82 2.05206 0.00000 0.00000 0.00000 0.00000 2.05206 A83 2.14778 0.00000 0.00000 0.00000 0.00000 2.14778 A84 3.14103 -0.00000 0.00000 0.00000 0.00000 3.14103 A85 3.14245 0.00000 0.00000 0.00000 0.00000 3.14245 D1 0.00082 0.00000 0.00000 -0.00000 -0.00000 0.00082 D2 3.11686 0.00000 0.00000 0.00000 0.00000 3.11687 D3 0.00676 -0.00000 0.00000 0.00000 0.00000 0.00676 D4 -3.11186 -0.00000 0.00000 0.00000 0.00000 -3.11186 D5 1.27053 -0.00000 0.00000 0.00000 0.00000 1.27053 D6 -0.83348 0.00000 0.00000 0.00000 0.00000 -0.83348 D7 -2.93207 -0.00000 0.00000 0.00000 0.00000 -2.93207 D8 0.00186 0.00000 0.00000 0.00000 0.00000 0.00187 D9 3.11518 0.00000 0.00000 0.00000 0.00000 3.11518 D10 -0.00285 -0.00000 0.00000 -0.00000 -0.00000 -0.00285 D11 -3.13384 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-0.00000 0.00106 D121 3.13882 -0.00000 0.00000 -0.00000 -0.00000 3.13882 D122 -0.00061 -0.00000 0.00000 -0.00000 -0.00000 -0.00061 D123 -0.00349 -0.00000 0.00000 -0.00000 -0.00000 -0.00349 D124 3.14026 -0.00000 0.00000 -0.00000 -0.00000 3.14026 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000084 0.000006 NO RMS Displacement 0.000013 0.000004 NO Predicted change in Energy=-4.701736D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965001 7.977809 6.696178 2 9 0 -2.000556 10.814030 2.790448 3 9 0 2.384592 9.355881 -0.047434 4 8 0 1.084289 8.430110 4.473324 5 7 0 1.112230 11.209734 5.093615 6 7 0 2.117105 10.937281 5.953590 7 7 0 2.694593 12.634678 4.573026 8 7 0 -0.488042 7.380427 6.491698 9 7 0 3.764719 4.202457 11.976112 10 6 0 3.038848 11.816506 5.601006 11 6 0 1.474414 12.219250 4.280180 12 6 0 -0.110570 10.438700 5.111382 13 6 0 -0.053996 9.196426 4.179092 14 6 0 -1.351648 8.342114 4.377330 15 6 0 -1.365899 7.116375 3.454368 16 6 0 -1.473548 7.894170 5.808170 17 6 0 -2.183207 7.277924 8.052647 18 6 0 -0.863212 7.031637 7.771602 19 6 0 2.980864 4.684897 11.265098 20 6 0 0.124512 6.436284 8.682369 21 6 0 -0.109833 6.366580 10.063975 22 6 0 0.820468 5.791117 10.913781 23 6 0 2.016710 5.277016 10.391876 24 6 0 2.266418 5.348569 9.014408 25 6 0 1.326438 5.923417 8.173220 26 6 0 0.067775 9.647529 2.727444 27 6 0 1.184458 9.289985 1.969983 28 6 0 1.297012 9.716451 0.655297 29 6 0 0.330564 10.498860 0.042113 30 6 0 -0.788113 10.862853 0.785097 31 6 0 -0.898400 10.436317 2.098821 32 1 0 3.991807 11.872399 6.110080 33 1 0 0.826376 12.616676 3.511539 34 1 0 0.907649 7.989447 5.327673 35 1 0 -2.211409 8.975225 4.141364 36 1 0 -2.733400 7.070029 8.959114 37 1 0 -1.019818 6.780988 10.485381 38 1 0 0.631581 5.744544 11.980855 39 1 0 3.191749 4.951487 8.610883 40 1 0 1.515248 5.972325 7.106717 41 1 0 1.959310 8.679505 2.416374 42 1 0 0.452550 10.813420 -0.988217 43 1 0 -1.576572 11.472907 0.358252 44 1 0 -0.940313 11.089423 4.830615 45 1 0 -0.256500 10.114575 6.143205 46 1 0 -0.483917 6.497374 3.634078 47 1 0 -2.259244 6.513437 3.636407 48 1 0 -1.368437 7.423865 2.405819 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.922300 0.000000 3 F 8.717427 5.423033 0.000000 4 O 4.641380 4.246341 4.794277 0.000000 5 N 5.444021 3.892377 5.611244 2.848131 0.000000 6 N 5.927708 5.193823 6.211656 3.089305 1.350393 7 N 7.630545 5.341982 5.674087 4.503489 2.192111 8 N 2.556170 5.270349 7.410444 2.765482 4.379394 9 N 9.349873 12.701485 13.154018 9.019400 10.173809 10 C 7.209799 5.856602 6.195773 4.069354 2.082660 11 C 6.598127 4.033530 5.268354 3.814064 1.346097 12 C 4.088440 3.016563 5.831956 2.422652 1.445700 13 C 4.036669 2.886879 4.882178 1.403391 2.499969 14 C 2.848277 3.008262 5.879264 2.439416 3.847987 15 C 3.715983 3.810017 5.598588 2.961013 5.058048 16 C 1.737811 4.232017 7.163096 2.934549 4.264951 17 C 1.714949 6.342566 9.528589 4.981528 5.922407 18 C 2.543481 6.357039 8.779959 4.077638 5.341393 19 C 8.189726 11.584495 12.253449 7.984473 9.173466 20 C 3.983259 7.641683 9.478474 4.755268 6.053145 21 C 4.700011 8.732631 10.835067 6.077785 7.046563 22 C 6.074502 9.958734 11.631950 6.965154 7.957441 23 C 6.765346 10.226371 11.213905 6.770573 8.005422 24 C 6.297210 9.317512 9.909062 5.613802 7.145490 25 C 4.981830 7.997576 8.971101 4.475642 6.121682 26 C 5.266550 2.375434 3.626658 2.358709 3.021611 27 C 6.424697 3.624939 2.348326 2.648799 3.667115 28 C 7.594727 4.078909 1.344125 4.034508 4.686438 29 C 7.841749 3.617567 2.352329 4.948077 5.160816 30 C 6.928434 2.343892 3.609727 4.798661 4.721754 31 C 5.608101 1.354903 4.068389 3.687030 3.689119 32 H 7.994281 6.931704 6.843317 4.793953 3.124786 33 H 6.784951 3.429438 5.072190 4.303357 2.136391 34 H 4.107354 4.782618 5.739362 0.977393 3.235256 35 H 2.844260 2.291427 6.230101 3.356930 4.116599 36 H 2.449200 7.253072 10.608339 6.045401 6.846028 37 H 4.424271 8.742955 11.364870 6.579643 7.295927 38 H 6.771314 10.820879 12.680478 7.986252 8.805304 39 H 7.122521 9.757403 9.747648 5.801862 7.474037 40 H 4.925763 7.377883 7.961537 3.627835 5.625429 41 H 6.561855 4.514052 2.590116 2.249200 3.779844 42 H 8.875262 4.505112 2.596590 5.992303 6.130329 43 H 7.369718 2.555280 4.509679 5.768242 5.451842 44 H 4.154736 2.315651 6.152685 3.361341 2.072819 45 H 3.493927 3.843430 6.773109 2.724636 2.043143 46 H 4.209979 4.652464 5.472928 2.626609 5.185004 47 H 3.464776 4.390634 6.573841 3.943765 5.962004 48 H 4.611188 3.469976 4.882249 3.361989 5.264101 6 7 8 9 10 6 N 0.000000 7 N 2.262875 0.000000 8 N 4.441572 6.435652 0.000000 9 N 9.183858 11.271788 7.633104 0.000000 10 C 1.321727 1.358182 5.736818 9.957038 0.000000 11 C 2.203814 1.321808 5.670648 11.346446 2.086681 12 C 2.433195 3.602927 3.376506 10.051523 3.472307 13 C 3.300470 4.419447 2.972270 10.015779 4.295619 14 C 4.609961 5.902243 2.478146 10.052635 5.731077 15 C 5.742539 6.941950 3.172654 10.365051 6.789778 16 C 4.708978 6.432061 1.304747 8.894475 5.982421 17 C 6.024087 8.037133 2.306655 7.760792 7.340241 18 C 5.238465 7.367696 1.378609 6.862937 6.544657 19 C 8.249273 10.395422 6.487260 1.163064 9.107423 20 C 5.628112 7.868425 2.462858 5.393499 6.850908 21 C 6.538030 8.792291 3.732572 4.832375 7.715827 22 C 7.264143 9.515874 4.877800 3.510128 8.333793 23 C 7.193543 9.404984 5.090139 2.592299 8.170809 24 C 6.373744 8.543805 4.252008 3.511433 7.354059 25 C 5.539923 7.737847 2.871016 4.834140 6.654107 26 C 4.033762 4.385135 4.429254 11.351390 4.667879 27 C 4.410503 4.499257 5.185515 11.517956 4.796498 28 C 5.498626 5.081130 6.535059 12.831779 5.648385 29 C 6.191083 5.538911 7.210540 13.923306 6.322364 30 C 5.929516 5.442152 6.691982 13.795940 6.224794 31 C 4.919703 4.885088 5.366956 12.576429 5.447214 32 H 2.100819 2.150900 6.355509 9.658670 1.081856 33 H 3.232641 2.148794 6.166631 12.291540 3.146614 34 H 3.247196 5.033968 1.916719 8.167367 4.388975 35 H 5.086243 6.135698 3.322265 10.948822 6.145619 36 H 6.893201 8.925592 3.350540 7.716916 8.192971 37 H 6.903056 9.111447 4.073281 5.635858 8.104710 38 H 8.093159 10.325013 5.836139 3.492077 9.130505 39 H 6.636701 8.693842 4.891990 3.494868 7.497415 40 H 5.132516 7.224776 2.524712 5.648324 6.224385 41 H 4.199327 4.564557 4.928021 10.709437 4.598701 42 H 7.139662 6.266671 8.283675 14.924782 7.149334 43 H 6.725917 6.112028 7.453351 14.709300 6.993327 44 H 3.260679 3.958119 4.089057 10.982975 4.117751 45 H 2.519286 4.186327 2.765976 9.227467 3.748316 46 H 5.644310 6.975031 2.990951 9.638832 6.676215 47 H 6.640193 7.930155 3.470088 10.544166 7.749321 48 H 6.089317 6.953961 4.179879 11.327721 6.994903 11 12 13 14 15 11 C 0.000000 12 C 2.524565 0.000000 13 C 3.388764 1.554223 0.000000 14 C 4.798776 2.544559 1.566221 0.000000 15 C 5.898193 3.919106 2.563772 1.534438 0.000000 16 C 5.452665 2.969488 2.522874 1.504267 2.481318 17 C 7.212933 4.789298 4.818570 3.915603 4.673143 18 C 6.675766 4.387633 4.271682 3.671104 4.347228 19 C 10.383879 8.973931 8.931727 8.921169 9.263582 20 C 7.392172 5.369037 5.284861 4.934025 5.478672 21 C 8.379491 6.411735 6.530160 6.146770 6.769550 22 C 9.260303 7.492310 7.597161 7.345126 7.885389 23 C 9.265070 7.684525 7.632056 7.544231 7.934375 24 C 8.381316 6.840551 6.600804 6.599562 6.872621 25 C 7.403727 5.641598 5.345207 5.237463 5.562319 26 C 3.317133 2.518118 1.524993 2.537911 2.998430 27 C 3.741882 3.586785 2.534302 3.622929 3.665010 28 C 4.408543 4.728596 3.809564 4.770506 4.656854 29 C 4.714801 5.088782 4.354173 5.125963 5.095358 30 C 4.378864 4.399512 3.851637 4.424459 4.636264 31 C 3.683398 3.113872 2.564737 3.127734 3.616362 32 H 3.131471 4.458967 5.220927 6.634595 7.640523 33 H 1.081069 2.860235 3.594272 4.874963 5.921372 34 H 4.394280 2.661276 1.923746 2.476277 3.072548 35 H 4.912053 2.737922 2.169051 1.093480 2.154570 36 H 8.130965 5.747367 5.877871 4.951786 5.672251 37 H 8.619768 6.563951 6.821761 6.313122 7.047510 38 H 10.096166 8.353176 8.558797 8.276120 8.864132 39 H 8.632764 7.298036 6.942272 7.075436 7.214468 40 H 6.856752 5.154916 4.629075 4.613518 4.790565 41 H 4.029726 3.826517 2.725396 3.862852 3.818092 42 H 5.547664 6.136988 5.438046 6.176696 6.058998 43 H 5.024646 5.080451 4.701002 5.099553 5.348802 44 H 2.722204 1.091211 2.189401 2.814670 4.226144 45 H 3.300998 1.091336 2.177555 2.731169 4.177298 46 H 6.082136 4.225620 2.786890 2.169896 1.092406 47 H 6.849157 4.711692 3.515118 2.171809 1.093040 48 H 5.881390 4.241642 2.830940 2.174930 1.092708 16 17 18 19 20 16 C 0.000000 17 C 2.433321 0.000000 18 C 2.229695 1.371871 0.000000 19 C 7.740755 6.611449 5.699879 0.000000 20 C 3.597256 2.535838 1.469538 4.230436 0.000000 21 C 4.722831 3.029005 2.502969 3.717952 1.403073 22 C 5.979348 4.406671 3.774514 2.452439 2.424829 23 C 6.327855 5.207200 4.270653 1.429236 2.801201 24 C 5.545034 4.944347 3.764555 2.452855 2.425106 25 C 4.161400 3.763886 2.486768 3.718974 1.402459 26 C 3.865336 6.248179 5.757878 10.295889 6.765829 27 C 4.872882 7.237980 6.553768 10.527729 7.370429 28 C 6.127708 8.531068 7.906743 11.862536 8.750322 29 C 6.579259 8.992337 8.555217 12.914397 9.549922 30 C 5.874876 8.222852 7.968382 12.735884 9.099138 31 C 4.533495 6.861065 6.616157 11.495571 7.771082 32 H 6.766651 7.938108 7.054420 8.902606 7.150104 33 H 5.732908 7.627682 7.224646 11.299231 8.088717 34 H 2.431060 4.181523 3.166408 7.104315 3.778836 35 H 2.119283 4.263773 4.332874 9.803785 5.702936 36 H 3.492117 1.080562 2.215685 6.607513 2.940388 37 H 4.829218 2.742009 2.729825 4.583341 2.163138 38 H 6.866913 5.070020 4.648529 2.674750 3.408171 39 H 6.187050 5.883374 4.634019 2.675892 3.408471 40 H 3.783201 4.034594 2.687245 4.593216 2.152228 41 H 4.889330 7.133894 6.273800 9.762191 6.903710 42 H 7.643478 10.059034 9.631591 13.931795 10.620130 43 H 6.520704 8.784623 8.671304 13.631089 9.876851 44 H 3.383725 5.143325 5.012083 9.889193 6.133642 45 H 2.554145 3.924889 3.538967 8.136075 4.485794 46 H 2.767143 4.797978 4.189082 8.574511 5.085190 47 H 2.690779 4.482566 4.395142 9.433940 5.581216 48 H 3.436310 5.707173 5.403770 10.242323 6.526813 21 22 23 24 25 21 C 0.000000 22 C 1.385203 0.000000 23 C 2.411816 1.402741 0.000000 24 C 2.790074 2.427806 1.401745 0.000000 25 C 2.415414 2.790016 2.411793 1.386223 0.000000 26 C 8.038710 9.080450 9.035665 7.927232 6.716377 27 C 8.702540 9.610728 9.366154 8.144282 7.059326 28 C 10.085835 10.994173 10.725087 9.481186 8.420637 29 C 10.849305 11.857320 11.714450 10.524976 9.383035 30 C 10.333156 11.441166 11.461187 10.366246 9.135300 31 C 8.979325 10.111178 10.192694 9.150224 7.887616 32 H 7.922801 8.373466 8.107642 7.346594 6.837480 33 H 9.103550 10.068837 10.130476 9.229338 8.171968 34 H 5.108965 6.003737 5.850935 4.734185 3.541328 35 H 6.804335 8.074433 8.403728 7.546532 6.171366 36 H 2.932347 4.252801 5.275533 5.288163 4.291227 37 H 1.085076 2.133079 3.389864 3.874911 3.403885 38 H 2.147336 1.084662 2.159171 3.410175 3.874649 39 H 3.874843 3.410468 2.158383 1.084778 2.148391 40 H 3.397309 3.874184 3.395171 2.143039 1.084191 41 H 8.253289 9.046860 8.671150 7.397534 6.413877 42 H 11.926509 12.923485 12.751662 11.541544 10.421504 43 H 11.064672 12.224882 12.327787 11.278525 10.014890 44 H 7.098098 8.256955 8.570628 7.793886 6.557346 45 H 5.425994 6.527675 6.827932 6.109316 4.918583 46 H 6.442098 7.429286 7.308230 6.150776 4.920428 47 H 6.779024 7.935146 8.090048 7.124706 5.812736 48 H 7.832579 8.935468 8.935619 7.822562 6.540382 26 27 28 29 30 26 C 0.000000 27 C 1.395910 0.000000 28 C 2.410304 1.386701 0.000000 29 C 2.829280 2.430473 1.386428 0.000000 30 C 2.445868 2.787276 2.383030 1.391386 0.000000 31 C 1.396727 2.380961 2.724299 2.396730 1.385629 32 H 5.638289 5.629429 6.454819 7.218833 7.226498 33 H 3.163244 3.683950 4.097672 4.094862 3.621595 34 H 3.196219 3.611385 4.996523 5.879399 5.636228 35 H 2.765112 4.043004 5.001109 5.058354 4.105294 36 H 7.302314 8.314190 9.602142 10.032829 9.218688 37 H 8.341792 9.146906 10.517375 11.167271 10.526672 38 H 10.058667 10.634537 12.020278 12.854092 12.391837 39 H 8.150269 8.182502 9.465002 10.601111 10.584257 40 H 5.897485 6.123914 7.462366 8.473584 8.317789 41 H 2.147496 1.082750 2.148322 3.405875 3.869937 42 H 3.913246 3.406977 2.148860 1.084163 2.164793 43 H 3.413056 3.871190 3.380956 2.164690 1.084449 44 H 2.742012 3.991973 4.931932 4.989354 4.054716 45 H 3.462761 4.491336 5.717433 6.141307 5.436162 46 H 3.324128 3.653952 4.733635 5.438519 5.221747 47 H 4.007963 4.727079 5.638552 5.958997 5.404777 48 H 2.666614 3.192120 3.927454 4.234301 3.845797 31 32 33 34 35 31 C 0.000000 32 H 6.485881 0.000000 33 H 3.118427 4.162490 0.000000 34 H 4.435591 5.020110 4.971539 0.000000 35 H 2.833860 7.123858 4.783825 3.479599 0.000000 36 H 7.858927 8.741176 8.550636 5.223976 5.207011 37 H 9.149347 8.377476 9.278909 5.637149 6.817706 38 H 11.045730 9.127306 10.908412 7.027135 8.943015 39 H 9.445615 7.402238 9.505442 5.022528 8.084627 40 H 7.129652 6.475917 7.585990 2.757346 5.630160 41 H 3.369531 5.288580 4.240783 3.171408 4.523045 42 H 3.390734 8.002100 4.862024 6.933427 6.065331 43 H 2.136356 8.015608 4.126206 6.557514 4.577485 44 H 2.809093 5.155181 2.682099 3.643059 2.561364 45 H 4.107627 4.597734 3.789301 2.556659 3.021118 46 H 4.247833 7.419810 6.259213 2.651604 3.062893 47 H 4.427759 8.597277 6.840041 3.881778 2.513497 48 H 3.064319 7.889437 5.745007 3.746689 2.475770 36 37 38 39 40 36 H 0.000000 37 H 2.312877 0.000000 38 H 4.712847 2.457189 0.000000 39 H 6.302133 4.959649 4.305822 0.000000 40 H 4.763123 4.300683 4.958828 2.472910 0.000000 41 H 8.210930 8.808430 10.092380 7.334096 5.433721 42 H 11.095614 12.250381 13.925602 11.576191 9.491759 43 H 9.731310 11.175098 13.144389 11.548668 9.238913 44 H 6.034500 7.109522 9.064464 8.308948 6.115154 45 H 4.830490 5.527200 7.346020 6.681118 4.607134 46 H 5.808968 6.878079 8.454571 6.377216 4.041232 47 H 5.372692 6.965357 8.864416 7.543105 5.155836 48 H 6.703283 8.112592 9.924792 8.087693 5.702722 41 42 43 44 45 41 H 0.000000 42 H 4.291289 0.000000 43 H 4.953930 2.522943 0.000000 44 H 4.477061 5.989579 4.533643 0.000000 45 H 4.567112 7.200578 6.087145 1.772236 0.000000 46 H 3.494833 6.393031 6.056473 4.767275 4.408127 47 H 4.896583 6.872469 5.984035 4.909721 4.823196 48 H 3.556774 5.130746 4.542091 4.415795 4.737550 46 47 48 46 H 0.000000 47 H 1.775401 0.000000 48 H 1.774650 1.771091 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2295883 0.0722156 0.0655257 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2349791429 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-53453.chk" B after Tr= 0.000006 0.000004 -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= 40649283. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 1653. Iteration 1 A*A^-1 deviation from orthogonality is 2.02D-15 for 1362 733. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1653. Iteration 1 A^-1*A deviation from orthogonality is 2.56D-15 for 2849 2420. Error on total polarization charges = 0.00935 SCF Done: E(RAPF) = -1794.20712089 A.U. after 3 cycles NFock= 3 Conv=0.65D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000039 0.000000217 0.000000010 2 9 0.000000177 0.000000858 0.000000405 3 9 -0.000000068 0.000000700 0.000000129 4 8 -0.000000058 0.000000156 -0.000000138 5 7 0.000000458 -0.000000122 0.000000481 6 7 0.000000287 -0.000000317 0.000000422 7 7 0.000000558 -0.000000177 0.000000641 8 7 -0.000000059 -0.000000122 -0.000000192 9 7 -0.000000400 -0.000001666 -0.000000829 10 6 0.000000462 -0.000000439 0.000000499 11 6 0.000000446 0.000000102 0.000000633 12 6 0.000000313 0.000000219 0.000000370 13 6 0.000000068 0.000000237 0.000000226 14 6 -0.000000090 0.000000367 0.000000010 15 6 -0.000000281 0.000000596 -0.000000194 16 6 -0.000000168 0.000000248 -0.000000028 17 6 -0.000000111 -0.000000095 -0.000000171 18 6 -0.000000154 -0.000000197 -0.000000258 19 6 -0.000000560 -0.000001330 -0.000000904 20 6 -0.000000218 -0.000000543 -0.000000413 21 6 -0.000000185 -0.000000782 -0.000000323 22 6 -0.000000213 -0.000001072 -0.000000519 23 6 -0.000000235 -0.000001165 -0.000000573 24 6 -0.000000356 -0.000000908 -0.000000534 25 6 -0.000000274 -0.000000624 -0.000000497 26 6 0.000000170 0.000000493 0.000000266 27 6 0.000000047 0.000000473 0.000000111 28 6 0.000000050 0.000000765 0.000000087 29 6 0.000000121 0.000000955 0.000000426 30 6 0.000000227 0.000000986 0.000000452 31 6 0.000000157 0.000000853 0.000000231 32 1 0.000000506 -0.000000650 0.000000501 33 1 0.000000535 0.000000275 0.000000723 34 1 -0.000000075 -0.000000078 -0.000000105 35 1 0.000000037 0.000000574 0.000000183 36 1 -0.000000132 -0.000000189 -0.000000199 37 1 -0.000000122 -0.000000726 -0.000000277 38 1 -0.000000245 -0.000001213 -0.000000522 39 1 -0.000000429 -0.000000943 -0.000000725 40 1 -0.000000307 -0.000000450 -0.000000488 41 1 -0.000000037 0.000000284 0.000000024 42 1 0.000000156 0.000001130 0.000000431 43 1 0.000000303 0.000001174 0.000000583 44 1 0.000000365 0.000000258 0.000000544 45 1 0.000000251 -0.000000027 0.000000296 46 1 -0.000000317 0.000000438 -0.000000336 47 1 -0.000000321 0.000000695 -0.000000298 48 1 -0.000000239 0.000000785 -0.000000163 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001666 RMS 0.000000497 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000323 RMS 0.000000049 Search for a local minimum. Step number 267 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 267 DE= -1.50D-11 DEPred=-4.70D-12 R= 3.19D+00 Trust test= 3.19D+00 RLast= 3.89D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 ITU= 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 0 ITU= 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 ITU= -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 ITU= -1 -1 -1 0 0 -1 0 -1 -1 -1 0 -1 0 0 0 -1 -1 0 -1 -1 Eigenvalues --- 0.00222 0.00286 0.00302 0.00402 0.00504 Eigenvalues --- 0.00813 0.00948 0.01268 0.01473 0.01637 Eigenvalues --- 0.01795 0.01929 0.02049 0.02068 0.02079 Eigenvalues --- 0.02129 0.02143 0.02154 0.02175 0.02186 Eigenvalues --- 0.02195 0.02202 0.02213 0.02229 0.02234 Eigenvalues --- 0.02255 0.02268 0.02290 0.02305 0.02413 Eigenvalues --- 0.02476 0.02502 0.03123 0.04586 0.04694 Eigenvalues --- 0.04884 0.05088 0.05497 0.05563 0.05582 Eigenvalues --- 0.05801 0.06104 0.06284 0.06627 0.07318 Eigenvalues --- 0.07400 0.08459 0.08638 0.09900 0.12600 Eigenvalues --- 0.15078 0.15507 0.15784 0.15944 0.15959 Eigenvalues --- 0.15994 0.16001 0.16002 0.16011 0.16021 Eigenvalues --- 0.16026 0.16121 0.16191 0.16967 0.18637 Eigenvalues --- 0.19119 0.19349 0.20690 0.21998 0.22062 Eigenvalues --- 0.22355 0.22818 0.23015 0.23409 0.23760 Eigenvalues --- 0.23982 0.24477 0.24678 0.24852 0.24981 Eigenvalues --- 0.25087 0.25173 0.25808 0.26404 0.26583 Eigenvalues --- 0.27226 0.28521 0.29405 0.30088 0.31096 Eigenvalues --- 0.32188 0.33623 0.34445 0.34502 0.34532 Eigenvalues --- 0.34671 0.34741 0.34816 0.34997 0.35354 Eigenvalues --- 0.35415 0.35439 0.35466 0.35496 0.35577 Eigenvalues --- 0.35686 0.35982 0.36126 0.36543 0.37110 Eigenvalues --- 0.39627 0.40892 0.41299 0.42137 0.42340 Eigenvalues --- 0.42872 0.44216 0.45320 0.45568 0.46570 Eigenvalues --- 0.46785 0.46879 0.47225 0.47366 0.47549 Eigenvalues --- 0.47935 0.48504 0.49181 0.51298 0.51475 Eigenvalues --- 0.52637 0.53756 0.54057 0.56218 0.59269 Eigenvalues --- 0.65091 0.67583 1.26679 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 267 266 265 264 263 262 261 260 259 258 RFO step: Lambda=-3.43648023D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.21648125D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001906 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28399 -0.00000 0.00000 -0.00000 -0.00000 3.28399 R2 3.24078 -0.00000 0.00000 -0.00000 -0.00000 3.24078 R3 2.56039 0.00000 0.00000 0.00000 0.00000 2.56039 R4 2.54003 -0.00000 0.00000 -0.00000 -0.00000 2.54003 R5 2.65202 -0.00000 0.00000 -0.00000 -0.00000 2.65202 R6 1.84701 0.00000 0.00000 0.00000 0.00000 1.84701 R7 2.55187 -0.00000 0.00000 -0.00000 -0.00000 2.55187 R8 2.54375 0.00000 0.00000 0.00000 0.00000 2.54375 R9 2.73198 -0.00000 0.00000 -0.00000 -0.00000 2.73198 R10 2.49770 0.00000 0.00000 0.00000 0.00000 2.49770 R11 2.56659 0.00000 0.00000 0.00000 0.00000 2.56659 R12 2.49785 -0.00000 0.00000 -0.00000 -0.00000 2.49785 R13 2.46561 0.00000 0.00000 0.00000 0.00000 2.46561 R14 2.60519 -0.00000 0.00000 0.00000 0.00000 2.60519 R15 2.19787 0.00000 0.00000 0.00000 0.00000 2.19787 R16 2.04441 0.00000 0.00000 0.00000 0.00000 2.04441 R17 2.04293 -0.00000 0.00000 -0.00000 -0.00000 2.04293 R18 2.93706 0.00000 0.00000 0.00000 0.00000 2.93706 R19 2.06209 -0.00000 0.00000 -0.00000 -0.00000 2.06209 R20 2.06233 -0.00000 0.00000 -0.00000 -0.00000 2.06233 R21 2.95973 0.00000 0.00000 0.00000 0.00000 2.95973 R22 2.88182 0.00000 0.00000 0.00000 0.00000 2.88182 R23 2.89967 0.00000 0.00000 0.00000 0.00000 2.89967 R24 2.84265 -0.00000 0.00000 0.00000 0.00000 2.84265 R25 2.06638 -0.00000 0.00000 -0.00000 -0.00000 2.06638 R26 2.06435 0.00000 0.00000 0.00000 0.00000 2.06435 R27 2.06555 -0.00000 0.00000 -0.00000 -0.00000 2.06555 R28 2.06492 0.00000 0.00000 0.00000 0.00000 2.06492 R29 2.59246 0.00000 0.00000 0.00000 0.00000 2.59246 R30 2.04197 -0.00000 0.00000 -0.00000 -0.00000 2.04197 R31 2.77702 -0.00000 0.00000 -0.00000 -0.00000 2.77702 R32 2.70086 -0.00000 0.00000 -0.00000 -0.00000 2.70086 R33 2.65142 0.00000 0.00000 0.00000 0.00000 2.65142 R34 2.65026 0.00000 0.00000 -0.00000 -0.00000 2.65026 R35 2.61765 -0.00000 0.00000 -0.00000 -0.00000 2.61765 R36 2.05050 -0.00000 0.00000 -0.00000 -0.00000 2.05050 R37 2.65080 -0.00000 0.00000 0.00000 0.00000 2.65080 R38 2.04971 -0.00000 0.00000 -0.00000 -0.00000 2.04971 R39 2.64891 -0.00000 0.00000 -0.00000 -0.00000 2.64891 R40 2.61958 -0.00000 0.00000 0.00000 0.00000 2.61958 R41 2.04993 -0.00000 0.00000 -0.00000 -0.00000 2.04993 R42 2.04882 0.00000 0.00000 -0.00000 -0.00000 2.04882 R43 2.63789 0.00000 0.00000 0.00000 0.00000 2.63789 R44 2.63943 0.00000 0.00000 0.00000 0.00000 2.63943 R45 2.62049 0.00000 0.00000 0.00000 0.00000 2.62049 R46 2.04610 0.00000 0.00000 0.00000 0.00000 2.04610 R47 2.61997 -0.00000 0.00000 -0.00000 -0.00000 2.61997 R48 2.62934 -0.00000 0.00000 -0.00000 -0.00000 2.62934 R49 2.04877 -0.00000 0.00000 -0.00000 -0.00000 2.04877 R50 2.61846 -0.00000 0.00000 -0.00000 -0.00000 2.61846 R51 2.04931 -0.00000 0.00000 -0.00000 -0.00000 2.04931 A1 1.56409 -0.00000 0.00000 0.00000 0.00000 1.56409 A2 1.85758 0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000123 0.000006 NO RMS Displacement 0.000019 0.000004 NO Predicted change in Energy=-7.992498D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965007 7.977804 6.696179 2 9 0 -2.000554 10.814038 2.790447 3 9 0 2.384589 9.355871 -0.047433 4 8 0 1.084285 8.430106 4.473323 5 7 0 1.112237 11.209729 5.093614 6 7 0 2.117115 10.937274 5.953584 7 7 0 2.694604 12.634666 4.573015 8 7 0 -0.488045 7.380431 6.491700 9 7 0 3.764726 4.202473 11.976113 10 6 0 3.038860 11.816493 5.600994 11 6 0 1.474422 12.219243 4.280175 12 6 0 -0.110565 10.438700 5.111384 13 6 0 -0.053999 9.196426 4.179094 14 6 0 -1.351654 8.342118 4.377333 15 6 0 -1.365910 7.116380 3.454369 16 6 0 -1.473553 7.894172 5.808173 17 6 0 -2.183212 7.277918 8.052647 18 6 0 -0.863216 7.031635 7.771603 19 6 0 2.980869 4.684909 11.265099 20 6 0 0.124510 6.436284 8.682369 21 6 0 -0.109850 6.366550 10.063972 22 6 0 0.820454 5.791091 10.913778 23 6 0 2.016713 5.277024 10.391877 24 6 0 2.266435 5.348607 9.014414 25 6 0 1.326451 5.923451 8.173225 26 6 0 0.067773 9.647529 2.727445 27 6 0 1.184454 9.289980 1.969984 28 6 0 1.297011 9.716446 0.655299 29 6 0 0.330565 10.498859 0.042114 30 6 0 -0.788110 10.862856 0.785098 31 6 0 -0.898399 10.436321 2.098822 32 1 0 3.991822 11.872382 6.110064 33 1 0 0.826381 12.616671 3.511537 34 1 0 0.907645 7.989444 5.327672 35 1 0 -2.211413 8.975232 4.141369 36 1 0 -2.733406 7.070020 8.959112 37 1 0 -1.019848 6.780930 10.485376 38 1 0 0.631556 5.744494 11.980848 39 1 0 3.191778 4.951552 8.610892 40 1 0 1.515274 5.972382 7.106725 41 1 0 1.959304 8.679497 2.416376 42 1 0 0.452553 10.813419 -0.988216 43 1 0 -1.576567 11.472914 0.358253 44 1 0 -0.940308 11.089425 4.830624 45 1 0 -0.256492 10.114574 6.143209 46 1 0 -0.483928 6.497377 3.634077 47 1 0 -2.259255 6.513443 3.636411 48 1 0 -1.368450 7.423871 2.405821 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.922310 0.000000 3 F 8.717427 5.423033 0.000000 4 O 4.641382 4.246343 4.794274 0.000000 5 N 5.444031 3.892379 5.611241 2.848131 0.000000 6 N 5.927720 5.193825 6.211649 3.089304 1.350393 7 N 7.630556 5.341979 5.674076 4.503486 2.192111 8 N 2.556170 5.270352 7.410442 2.765481 4.379392 9 N 9.349873 12.701484 13.154008 9.019396 10.173796 10 C 7.209812 5.856602 6.195761 4.069352 2.082660 11 C 6.598137 4.033528 5.268349 3.814062 1.346097 12 C 4.088449 3.016569 5.831956 2.422651 1.445700 13 C 4.036673 2.886882 4.882177 1.403391 2.499969 14 C 2.848277 3.008266 5.879264 2.439416 3.847988 15 C 3.715978 3.810019 5.598587 2.961013 5.058047 16 C 1.737810 4.232023 7.163095 2.934550 4.264953 17 C 1.714949 6.342575 9.528588 4.981529 5.922415 18 C 2.543481 6.357045 8.779956 4.077638 5.341396 19 C 8.189727 11.584495 12.253440 7.984470 9.173456 20 C 3.983259 7.641687 9.478470 4.755267 6.053144 21 C 4.700010 8.732645 10.835071 6.077794 7.046584 22 C 6.074502 9.958744 11.631952 6.965162 7.957455 23 C 6.765347 10.226372 11.213898 6.770571 8.005414 24 C 6.297211 9.317505 9.909045 5.613789 7.145460 25 C 4.981832 7.997569 8.971085 4.475628 6.121653 26 C 5.266553 2.375434 3.626658 2.358708 3.021610 27 C 6.424699 3.624940 2.348326 2.648796 3.667112 28 C 7.594729 4.078909 1.344125 4.034505 4.686435 29 C 7.841753 3.617567 2.352329 4.948074 5.160814 30 C 6.928441 2.343892 3.609727 4.798660 4.721753 31 C 5.608107 1.354903 4.068389 3.687030 3.689119 32 H 7.994294 6.931704 6.843302 4.793950 3.124786 33 H 6.784959 3.429434 5.072188 4.303356 2.136391 34 H 4.107356 4.782621 5.739359 0.977393 3.235255 35 H 2.844261 2.291432 6.230102 3.356929 4.116600 36 H 2.449199 7.253080 10.608338 6.045404 6.846039 37 H 4.424270 8.742978 11.364883 6.579661 7.295968 38 H 6.771312 10.820894 12.680485 7.986264 8.805331 39 H 7.122523 9.757389 9.747623 5.801840 7.473989 40 H 4.925767 7.377868 7.961512 3.627805 5.625377 41 H 6.561853 4.514052 2.590116 2.249196 3.779841 42 H 8.875266 4.505112 2.596590 5.992301 6.130326 43 H 7.369726 2.555279 4.509679 5.768241 5.451841 44 H 4.154743 2.315660 6.152689 3.361341 2.072819 45 H 3.493940 3.843438 6.773107 2.724634 2.043143 46 H 4.209974 4.652465 5.472923 2.626608 5.185003 47 H 3.464768 4.390637 6.573841 3.943764 5.962005 48 H 4.611183 3.469975 4.882251 3.361991 5.264101 6 7 8 9 10 6 N 0.000000 7 N 2.262876 0.000000 8 N 4.441571 6.435650 0.000000 9 N 9.183845 11.271774 7.633103 0.000000 10 C 1.321727 1.358182 5.736817 9.957024 0.000000 11 C 2.203814 1.321808 5.670646 11.346433 2.086681 12 C 2.433194 3.602927 3.376503 10.051512 3.472307 13 C 3.300470 4.419444 2.972269 10.015774 4.295618 14 C 4.609962 5.902242 2.478146 10.052635 5.731077 15 C 5.742540 6.941947 3.172656 10.365057 6.789776 16 C 4.708981 6.432062 1.304747 8.894476 5.982424 17 C 6.024098 8.037144 2.306654 7.760793 7.340253 18 C 5.238470 7.367700 1.378609 6.862937 6.544662 19 C 8.249262 10.395411 6.487260 1.163064 9.107411 20 C 5.628112 7.868425 2.462858 5.393499 6.850909 21 C 6.538056 8.792318 3.732575 4.832375 7.715856 22 C 7.264162 9.515894 4.877802 3.510128 8.333815 23 C 7.193535 9.404976 5.090139 2.592299 8.170802 24 C 6.373709 8.543770 4.252006 3.511433 7.354021 25 C 5.539889 7.737814 2.871013 4.834140 6.654071 26 C 4.033759 4.385129 4.429253 11.351386 4.667874 27 C 4.410499 4.499249 5.185513 11.517949 4.796490 28 C 5.498620 5.081120 6.535057 12.831771 5.648375 29 C 6.191078 5.538900 7.210539 13.923299 6.322355 30 C 5.929513 5.442143 6.691983 13.795936 6.224788 31 C 4.919702 4.885082 5.366957 12.576425 5.447210 32 H 2.100819 2.150900 6.355508 9.658655 1.081856 33 H 3.232641 2.148794 6.166628 12.291528 3.146614 34 H 3.247196 5.033966 1.916718 8.167364 4.388973 35 H 5.086244 6.135696 3.322264 10.948820 6.145619 36 H 6.893214 8.925605 3.350541 7.716919 8.192986 37 H 6.903105 9.111497 4.073286 5.635857 8.104764 38 H 8.093192 10.325049 5.836141 3.492077 9.130544 39 H 6.636644 8.693783 4.891986 3.494868 7.497352 40 H 5.132455 7.224717 2.524707 5.648323 6.224322 41 H 4.199321 4.564550 4.928017 10.709429 4.598693 42 H 7.139657 6.266660 8.283675 14.924775 7.149324 43 H 6.725915 6.112020 7.453353 14.709296 6.993321 44 H 3.260679 3.958120 4.089052 10.982962 4.117752 45 H 2.519286 4.186327 2.765972 9.227453 3.748316 46 H 5.644309 6.975026 2.990955 9.638839 6.676211 47 H 6.640194 7.930152 3.470090 10.544172 7.749319 48 H 6.089317 6.953957 4.179881 11.327727 6.994901 11 12 13 14 15 11 C 0.000000 12 C 2.524565 0.000000 13 C 3.388763 1.554224 0.000000 14 C 4.798775 2.544560 1.566221 0.000000 15 C 5.898191 3.919107 2.563772 1.534438 0.000000 16 C 5.452666 2.969490 2.522875 1.504267 2.481318 17 C 7.212941 4.789304 4.818572 3.915603 4.673139 18 C 6.675769 4.387634 4.271683 3.671104 4.347228 19 C 10.383869 8.973922 8.931723 8.921169 9.263586 20 C 7.392171 5.369034 5.284859 4.934025 5.478674 21 C 8.379513 6.411749 6.530169 6.146773 6.769548 22 C 9.260319 7.492319 7.597167 7.345128 7.885389 23 C 9.265062 7.684517 7.632053 7.544232 7.934379 24 C 8.381285 6.840527 6.600791 6.599560 6.872630 25 C 7.403697 5.641574 5.345193 5.237461 5.562327 26 C 3.317129 2.518118 1.524994 2.537912 2.998430 27 C 3.741877 3.586785 2.534301 3.622929 3.665010 28 C 4.408537 4.728596 3.809564 4.770507 4.656854 29 C 4.714795 5.088784 4.354173 5.125965 5.095359 30 C 4.378859 4.399515 3.851638 4.424461 4.636265 31 C 3.683394 3.113876 2.564738 3.127737 3.616363 32 H 3.131471 4.458967 5.220925 6.634595 7.640521 33 H 1.081069 2.860235 3.594271 4.874961 5.921369 34 H 4.394279 2.661275 1.923745 2.476278 3.072549 35 H 4.912051 2.737923 2.169051 1.093480 2.154571 36 H 8.130976 5.747374 5.877874 4.951785 5.672247 37 H 8.619811 6.563982 6.821780 6.313128 7.047506 38 H 10.096196 8.353194 8.558808 8.276123 8.864129 39 H 8.632714 7.298001 6.942251 7.075432 7.214480 40 H 6.856700 5.154875 4.629050 4.613513 4.790579 41 H 4.029722 3.826516 2.725395 3.862850 3.818090 42 H 5.547658 6.136990 5.438046 6.176698 6.058999 43 H 5.024641 5.080455 4.701003 5.099556 5.348803 44 H 2.722205 1.091211 2.189402 2.814671 4.226145 45 H 3.300998 1.091336 2.177555 2.731171 4.177300 46 H 6.082132 4.225620 2.786888 2.169895 1.092406 47 H 6.849155 4.711693 3.515118 2.171810 1.093040 48 H 5.881388 4.241644 2.830941 2.174930 1.092708 16 17 18 19 20 16 C 0.000000 17 C 2.433321 0.000000 18 C 2.229695 1.371871 0.000000 19 C 7.740755 6.611450 5.699879 0.000000 20 C 3.597256 2.535839 1.469537 4.230437 0.000000 21 C 4.722832 3.029002 2.502969 3.717951 1.403073 22 C 5.979350 4.406670 3.774514 2.452439 2.424829 23 C 6.327856 5.207201 4.270654 1.429236 2.801202 24 C 5.545033 4.944350 3.764555 2.452854 2.425106 25 C 4.161399 3.763889 2.486768 3.718974 1.402459 26 C 3.865337 6.248181 5.757879 10.295885 6.765829 27 C 4.872881 7.237980 6.553767 10.527722 7.370426 28 C 6.127709 8.531068 7.906742 11.862529 8.750319 29 C 6.579260 8.992340 8.555218 12.914391 9.549921 30 C 5.874879 8.222856 7.968385 12.735881 9.099138 31 C 4.533498 6.861070 6.616160 11.495568 7.771083 32 H 6.766655 7.938122 7.054427 8.902594 7.150106 33 H 5.732908 7.627688 7.224647 11.299221 8.088715 34 H 2.431061 4.181525 3.166409 7.104312 3.778836 35 H 2.119283 4.263773 4.332874 9.803784 5.702935 36 H 3.492116 1.080562 2.215685 6.607516 2.940390 37 H 4.829222 2.742003 2.729825 4.583340 2.163138 38 H 6.866915 5.070017 4.648529 2.674750 3.408171 39 H 6.187048 5.883378 4.634019 2.675892 3.408471 40 H 3.783200 4.034599 2.687247 4.593216 2.152228 41 H 4.889327 7.133891 6.273796 9.762183 6.903705 42 H 7.643480 10.059037 9.631592 13.931788 10.620129 43 H 6.520708 8.784629 8.671308 13.631086 9.876852 44 H 3.383724 5.143328 5.012081 9.889182 6.133637 45 H 2.554148 3.924898 3.538968 8.136063 4.485790 46 H 2.767144 4.797976 4.189083 8.574518 5.085193 47 H 2.690778 4.482560 4.395141 9.433945 5.581217 48 H 3.436310 5.707169 5.403770 10.242328 6.526815 21 22 23 24 25 21 C 0.000000 22 C 1.385203 0.000000 23 C 2.411816 1.402741 0.000000 24 C 2.790073 2.427805 1.401745 0.000000 25 C 2.415414 2.790016 2.411793 1.386223 0.000000 26 C 8.038719 9.080457 9.035662 7.927220 6.716364 27 C 8.702546 9.610732 9.366149 8.144267 7.059311 28 C 10.085841 10.994177 10.725082 9.481171 8.420623 29 C 10.849313 11.857325 11.714446 10.524963 9.383022 30 C 10.333166 11.441174 11.461185 10.366235 9.135290 31 C 8.979336 10.111186 10.192692 9.150214 7.887606 32 H 7.922833 8.373491 8.107634 7.346554 6.837442 33 H 9.103568 10.068851 10.130468 9.229310 8.171940 34 H 5.108974 6.003744 5.850933 4.734173 3.541313 35 H 6.804338 8.074434 8.403727 7.546528 6.171362 36 H 2.932343 4.252799 5.275536 5.288169 4.291233 37 H 1.085076 2.133078 3.389864 3.874911 3.403885 38 H 2.147335 1.084662 2.159171 3.410175 3.874649 39 H 3.874843 3.410468 2.158383 1.084778 2.148391 40 H 3.397309 3.874183 3.395171 2.143039 1.084191 41 H 8.253293 9.046862 8.671143 7.397517 6.413860 42 H 11.926517 12.923490 12.751657 11.541531 10.421491 43 H 11.064682 12.224890 12.327786 11.278516 10.014881 44 H 7.098108 8.256960 8.570619 7.793862 6.557322 45 H 5.426009 6.527683 6.827922 6.109289 4.918555 46 H 6.442096 7.429287 7.308237 6.150788 4.920440 47 H 6.779017 7.935142 8.090053 7.124719 5.812750 48 H 7.832578 8.935469 8.935623 7.822570 6.540390 26 27 28 29 30 26 C 0.000000 27 C 1.395910 0.000000 28 C 2.410304 1.386701 0.000000 29 C 2.829280 2.430473 1.386428 0.000000 30 C 2.445868 2.787276 2.383030 1.391386 0.000000 31 C 1.396728 2.380961 2.724299 2.396730 1.385629 32 H 5.638283 5.629420 6.454807 7.218821 7.226490 33 H 3.163240 3.683948 4.097670 4.094857 3.621591 34 H 3.196218 3.611383 4.996520 5.879397 5.636228 35 H 2.765113 4.043005 5.001112 5.058358 4.105298 36 H 7.302317 8.314190 9.602143 10.032832 9.218693 37 H 8.341810 9.146921 10.517390 11.167288 10.526691 38 H 10.058678 10.634546 12.020287 12.854103 12.391849 39 H 8.150249 8.182479 9.464978 10.601090 10.584237 40 H 5.897462 6.123888 7.462342 8.473562 8.317769 41 H 2.147496 1.082750 2.148322 3.405875 3.869937 42 H 3.913246 3.406977 2.148860 1.084163 2.164793 43 H 3.413056 3.871190 3.380956 2.164689 1.084449 44 H 2.742015 3.991976 4.931937 4.989360 4.054723 45 H 3.462761 4.491334 5.717432 6.141308 5.436166 46 H 3.324126 3.653948 4.733631 5.438516 5.221745 47 H 4.007964 4.727079 5.638553 5.959000 5.404780 48 H 2.666615 3.192121 3.927456 4.234302 3.845798 31 32 33 34 35 31 C 0.000000 32 H 6.485877 0.000000 33 H 3.118422 4.162490 0.000000 34 H 4.435592 5.020109 4.971537 0.000000 35 H 2.833864 7.123858 4.783823 3.479599 0.000000 36 H 7.858932 8.741193 8.550644 5.223978 5.207010 37 H 9.149367 8.377534 9.278948 5.637166 6.817712 38 H 11.045744 9.127350 10.908438 7.027146 8.943018 39 H 9.445597 7.402168 9.505397 5.022508 8.084621 40 H 7.129633 6.475850 7.585943 2.757314 5.630154 41 H 3.369531 5.288570 4.240782 3.171404 4.523045 42 H 3.390734 8.002087 4.862020 6.933425 6.065335 43 H 2.136356 8.015601 4.126201 6.557514 4.577490 44 H 2.809100 5.155181 2.682101 3.643057 2.561364 45 H 4.107631 4.597734 3.789301 2.556656 3.021122 46 H 4.247831 7.419807 6.259208 2.651604 3.062893 47 H 4.427762 8.597276 6.840039 3.881778 2.513499 48 H 3.064319 7.889435 5.745004 3.746691 2.475770 36 37 38 39 40 36 H 0.000000 37 H 2.312863 0.000000 38 H 4.712842 2.457188 0.000000 39 H 6.302140 4.959648 4.305822 0.000000 40 H 4.763132 4.300683 4.958827 2.472909 0.000000 41 H 8.210928 8.808442 10.092387 7.334070 5.433692 42 H 11.095616 12.250397 13.925612 11.576169 9.491737 43 H 9.731317 11.175118 13.144403 11.548650 9.238896 44 H 6.034503 7.109548 9.064478 8.308913 6.115116 45 H 4.830499 5.527233 7.346037 6.681079 4.607089 46 H 5.808964 6.878074 8.454569 6.377231 4.041251 47 H 5.372685 6.965342 8.864407 7.543125 5.155860 48 H 6.703278 8.112589 9.924791 8.087703 5.702734 41 42 43 44 45 41 H 0.000000 42 H 4.291290 0.000000 43 H 4.953930 2.522942 0.000000 44 H 4.477063 5.989586 4.533651 0.000000 45 H 4.567108 7.200580 6.087150 1.772235 0.000000 46 H 3.494828 6.393028 6.056471 4.767275 4.408127 47 H 4.896582 6.872472 5.984040 4.909722 4.823198 48 H 3.556776 5.130748 4.542091 4.415797 4.737552 46 47 48 46 H 0.000000 47 H 1.775401 0.000000 48 H 1.774650 1.771091 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2295883 0.0722157 0.0655256 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2351676795 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-53453.chk" B after Tr= -0.000011 -0.000006 0.000009 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40649283. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 368. Iteration 1 A*A^-1 deviation from orthogonality is 2.46D-15 for 2849 2420. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 368. Iteration 1 A^-1*A deviation from orthogonality is 3.11D-15 for 2210 1155. Error on total polarization charges = 0.00935 SCF Done: E(RAPF) = -1794.20712089 A.U. after 4 cycles NFock= 4 Conv=0.21D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000093 0.000000282 -0.000000064 2 9 0.000000323 0.000000763 0.000000541 3 9 0.000000014 0.000000692 0.000000055 4 8 -0.000000000 -0.000000035 0.000000054 5 7 0.000000295 0.000000038 0.000000427 6 7 0.000000438 -0.000000361 0.000000297 7 7 0.000000582 -0.000000158 0.000000716 8 7 -0.000000290 0.000000026 -0.000000231 9 7 -0.000000500 -0.000001628 -0.000000913 10 6 0.000000483 -0.000000386 0.000000576 11 6 0.000000534 -0.000000031 0.000000659 12 6 0.000000169 0.000000001 0.000000372 13 6 0.000000023 0.000000391 0.000000018 14 6 -0.000000033 0.000000529 0.000000029 15 6 -0.000000194 0.000000582 -0.000000215 16 6 0.000000153 0.000000104 -0.000000072 17 6 -0.000000146 -0.000000128 -0.000000093 18 6 -0.000000151 -0.000000266 -0.000000281 19 6 -0.000000248 -0.000001490 -0.000000626 20 6 -0.000000199 -0.000000573 -0.000000266 21 6 -0.000000200 -0.000000732 -0.000000394 22 6 -0.000000230 -0.000001046 -0.000000511 23 6 -0.000000414 -0.000001085 -0.000000650 24 6 -0.000000364 -0.000000910 -0.000000669 25 6 -0.000000279 -0.000000654 -0.000000508 26 6 -0.000000008 0.000000562 0.000000182 27 6 -0.000000018 0.000000543 0.000000116 28 6 0.000000040 0.000000673 0.000000316 29 6 0.000000134 0.000000999 0.000000279 30 6 0.000000217 0.000001002 0.000000413 31 6 0.000000240 0.000000689 0.000000543 32 1 0.000000483 -0.000000612 0.000000500 33 1 0.000000515 0.000000282 0.000000692 34 1 -0.000000075 -0.000000039 -0.000000107 35 1 0.000000001 0.000000606 0.000000109 36 1 -0.000000077 -0.000000199 -0.000000157 37 1 -0.000000116 -0.000000684 -0.000000285 38 1 -0.000000211 -0.000001208 -0.000000491 39 1 -0.000000419 -0.000000987 -0.000000710 40 1 -0.000000343 -0.000000458 -0.000000495 41 1 -0.000000066 0.000000342 -0.000000062 42 1 0.000000155 0.000001141 0.000000389 43 1 0.000000266 0.000001192 0.000000579 44 1 0.000000331 0.000000335 0.000000413 45 1 0.000000239 -0.000000052 0.000000299 46 1 -0.000000370 0.000000451 -0.000000352 47 1 -0.000000352 0.000000700 -0.000000280 48 1 -0.000000233 0.000000797 -0.000000140 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001628 RMS 0.000000498 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000327 RMS 0.000000049 Search for a local minimum. Step number 268 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 268 DE= 3.68D-11 DEPred=-7.99D-12 R=-4.61D+00 Trust test=-4.61D+00 RLast= 5.60D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 ITU= -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 ITU= 0 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 0 -1 0 0 ITU= -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 ITU= 0 -1 -1 -1 0 0 -1 0 -1 -1 -1 0 -1 0 0 0 -1 -1 0 -1 Eigenvalues --- 0.00222 0.00286 0.00302 0.00402 0.00504 Eigenvalues --- 0.00813 0.00948 0.01268 0.01473 0.01637 Eigenvalues --- 0.01795 0.01929 0.02049 0.02068 0.02079 Eigenvalues --- 0.02129 0.02143 0.02154 0.02175 0.02186 Eigenvalues --- 0.02195 0.02202 0.02213 0.02229 0.02234 Eigenvalues --- 0.02255 0.02268 0.02290 0.02305 0.02413 Eigenvalues --- 0.02476 0.02502 0.03123 0.04586 0.04694 Eigenvalues --- 0.04884 0.05088 0.05497 0.05563 0.05582 Eigenvalues --- 0.05801 0.06104 0.06284 0.06627 0.07318 Eigenvalues --- 0.07400 0.08459 0.08638 0.09900 0.12600 Eigenvalues --- 0.15078 0.15507 0.15784 0.15944 0.15959 Eigenvalues --- 0.15994 0.16001 0.16002 0.16011 0.16021 Eigenvalues --- 0.16026 0.16121 0.16191 0.16967 0.18637 Eigenvalues --- 0.19119 0.19349 0.20690 0.21998 0.22062 Eigenvalues --- 0.22355 0.22818 0.23015 0.23409 0.23760 Eigenvalues --- 0.23982 0.24477 0.24678 0.24852 0.24981 Eigenvalues --- 0.25087 0.25173 0.25808 0.26404 0.26583 Eigenvalues --- 0.27226 0.28521 0.29405 0.30088 0.31096 Eigenvalues --- 0.32188 0.33623 0.34445 0.34502 0.34532 Eigenvalues --- 0.34671 0.34741 0.34816 0.34997 0.35354 Eigenvalues --- 0.35415 0.35439 0.35466 0.35496 0.35577 Eigenvalues --- 0.35686 0.35982 0.36126 0.36543 0.37110 Eigenvalues --- 0.39627 0.40892 0.41299 0.42137 0.42340 Eigenvalues --- 0.42872 0.44216 0.45320 0.45568 0.46570 Eigenvalues --- 0.46785 0.46879 0.47225 0.47366 0.47549 Eigenvalues --- 0.47935 0.48504 0.49181 0.51298 0.51475 Eigenvalues --- 0.52637 0.53756 0.54057 0.56218 0.59269 Eigenvalues --- 0.65091 0.67583 1.26679 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 268 267 266 265 264 263 262 261 260 259 RFO step: Lambda=-2.99000218D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.21648121D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001601 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28399 0.00000 0.00000 0.00000 0.00000 3.28399 R2 3.24078 0.00000 0.00000 0.00000 0.00000 3.24078 R3 2.56039 -0.00000 0.00000 -0.00000 -0.00000 2.56039 R4 2.54003 0.00000 0.00000 0.00000 0.00000 2.54003 R5 2.65202 0.00000 0.00000 0.00000 0.00000 2.65202 R6 1.84701 -0.00000 0.00000 0.00000 0.00000 1.84701 R7 2.55187 0.00000 0.00000 0.00000 0.00000 2.55187 R8 2.54375 -0.00000 0.00000 -0.00000 -0.00000 2.54375 R9 2.73198 0.00000 0.00000 0.00000 0.00000 2.73198 R10 2.49770 -0.00000 0.00000 -0.00000 -0.00000 2.49770 R11 2.56659 -0.00000 0.00000 -0.00000 -0.00000 2.56659 R12 2.49785 0.00000 0.00000 0.00000 0.00000 2.49785 R13 2.46561 -0.00000 0.00000 -0.00000 -0.00000 2.46561 R14 2.60519 0.00000 0.00000 -0.00000 -0.00000 2.60519 R15 2.19787 -0.00000 0.00000 -0.00000 -0.00000 2.19787 R16 2.04441 -0.00000 0.00000 -0.00000 -0.00000 2.04441 R17 2.04293 0.00000 0.00000 0.00000 0.00000 2.04293 R18 2.93706 -0.00000 0.00000 -0.00000 -0.00000 2.93706 R19 2.06209 0.00000 0.00000 0.00000 0.00000 2.06209 R20 2.06233 0.00000 0.00000 0.00000 0.00000 2.06233 R21 2.95973 -0.00000 0.00000 -0.00000 -0.00000 2.95973 R22 2.88182 -0.00000 0.00000 -0.00000 -0.00000 2.88182 R23 2.89967 -0.00000 0.00000 -0.00000 -0.00000 2.89967 R24 2.84265 0.00000 0.00000 -0.00000 -0.00000 2.84265 R25 2.06638 0.00000 0.00000 0.00000 0.00000 2.06638 R26 2.06435 -0.00000 0.00000 -0.00000 -0.00000 2.06435 R27 2.06555 0.00000 0.00000 0.00000 0.00000 2.06555 R28 2.06492 -0.00000 0.00000 -0.00000 -0.00000 2.06492 R29 2.59246 0.00000 0.00000 -0.00000 -0.00000 2.59246 R30 2.04197 0.00000 0.00000 0.00000 0.00000 2.04197 R31 2.77702 0.00000 0.00000 0.00000 0.00000 2.77702 R32 2.70086 0.00000 0.00000 0.00000 0.00000 2.70086 R33 2.65142 -0.00000 0.00000 -0.00000 -0.00000 2.65142 R34 2.65026 0.00000 0.00000 0.00000 0.00000 2.65026 R35 2.61765 0.00000 0.00000 0.00000 0.00000 2.61765 R36 2.05050 0.00000 0.00000 0.00000 0.00000 2.05050 R37 2.65080 0.00000 0.00000 -0.00000 -0.00000 2.65080 R38 2.04971 0.00000 0.00000 0.00000 0.00000 2.04971 R39 2.64891 0.00000 0.00000 0.00000 0.00000 2.64891 R40 2.61958 0.00000 0.00000 -0.00000 -0.00000 2.61958 R41 2.04993 0.00000 0.00000 0.00000 0.00000 2.04993 R42 2.04882 0.00000 0.00000 0.00000 0.00000 2.04882 R43 2.63789 -0.00000 0.00000 -0.00000 -0.00000 2.63789 R44 2.63943 -0.00000 0.00000 -0.00000 -0.00000 2.63943 R45 2.62049 -0.00000 0.00000 -0.00000 -0.00000 2.62049 R46 2.04610 -0.00000 0.00000 -0.00000 -0.00000 2.04610 R47 2.61997 0.00000 0.00000 0.00000 0.00000 2.61997 R48 2.62934 0.00000 0.00000 0.00000 0.00000 2.62934 R49 2.04877 0.00000 0.00000 0.00000 0.00000 2.04877 R50 2.61846 0.00000 0.00000 0.00000 0.00000 2.61846 R51 2.04931 0.00000 0.00000 0.00000 0.00000 2.04931 A1 1.56409 0.00000 0.00000 -0.00000 -0.00000 1.56409 A2 1.85758 -0.00000 0.00000 0.00000 0.00000 1.85758 A3 1.91338 -0.00000 0.00000 -0.00000 -0.00000 1.91338 A4 2.11061 0.00000 0.00000 0.00000 0.00000 2.11061 A5 2.25878 0.00000 0.00000 0.00000 0.00000 2.25878 A6 1.78733 0.00000 0.00000 0.00000 0.00000 1.78733 A7 1.78476 0.00000 0.00000 -0.00000 -0.00000 1.78476 A8 1.96107 0.00000 0.00000 0.00000 0.00000 1.96107 A9 2.01072 -0.00000 0.00000 -0.00000 -0.00000 2.01072 A10 2.12132 0.00000 0.00000 0.00000 0.00000 2.12132 A11 2.15113 -0.00000 0.00000 -0.00000 -0.00000 2.15113 A12 1.92858 0.00000 0.00000 0.00000 0.00000 1.92858 A13 2.14607 -0.00000 0.00000 -0.00000 -0.00000 2.14607 A14 2.20848 -0.00000 0.00000 -0.00000 -0.00000 2.20848 A15 1.96939 0.00000 0.00000 0.00000 0.00000 1.96939 A16 1.89858 -0.00000 0.00000 -0.00000 -0.00000 1.89858 A17 1.85784 -0.00000 0.00000 0.00000 0.00000 1.85784 A18 1.92835 -0.00000 0.00000 -0.00000 -0.00000 1.92835 A19 1.91199 -0.00000 0.00000 0.00000 0.00000 1.91199 A20 1.89515 0.00000 0.00000 0.00000 0.00000 1.89515 A21 1.91794 0.00000 0.00000 0.00000 0.00000 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0.00000 3.14057 D85 0.00632 -0.00000 0.00000 0.00000 0.00000 0.00632 D86 3.13841 -0.00000 0.00000 -0.00000 -0.00000 3.13841 D87 -3.11651 0.00000 0.00000 0.00000 0.00000 -3.11651 D88 0.01558 0.00000 0.00000 0.00000 0.00000 0.01558 D89 3.13927 0.00000 0.00000 0.00000 0.00000 3.13927 D90 0.00104 0.00000 0.00000 0.00000 0.00000 0.00104 D91 0.00714 0.00000 0.00000 0.00000 0.00000 0.00714 D92 -3.13109 0.00000 0.00000 0.00000 0.00000 -3.13109 D93 3.14085 0.00000 0.00000 -0.00000 -0.00000 3.14085 D94 0.00279 0.00000 0.00000 0.00000 0.00000 0.00279 D95 -0.00411 0.00000 0.00000 -0.00000 -0.00000 -0.00411 D96 3.14101 0.00000 0.00000 -0.00000 -0.00000 3.14101 D97 -0.00013 -0.00000 0.00000 -0.00000 -0.00000 -0.00013 D98 -3.13335 0.00000 0.00000 -0.00000 -0.00000 -3.13335 D99 3.13792 -0.00000 0.00000 -0.00000 -0.00000 3.13792 D100 0.00470 0.00000 0.00000 -0.00000 -0.00000 0.00470 D101 -3.12829 0.00000 0.00000 -0.00000 -0.00000 -3.12829 D102 0.01275 0.00000 0.00000 -0.00000 -0.00000 0.01275 D103 0.00008 -0.00000 0.00000 -0.00000 -0.00000 0.00008 D104 3.14111 -0.00000 0.00000 -0.00000 -0.00000 3.14111 D105 -0.01083 0.00000 0.00000 0.00000 0.00000 -0.01083 D106 3.12856 0.00000 0.00000 0.00000 0.00000 3.12856 D107 -3.13886 0.00000 0.00000 0.00000 0.00000 -3.13885 D108 0.00054 0.00000 0.00000 0.00000 0.00000 0.00054 D109 3.14109 -0.00000 0.00000 0.00000 0.00000 3.14109 D110 -0.00063 0.00000 0.00000 0.00000 0.00000 -0.00063 D111 0.00006 -0.00000 0.00000 -0.00000 -0.00000 0.00006 D112 3.14153 0.00000 0.00000 -0.00000 -0.00000 3.14153 D113 -3.14116 0.00000 0.00000 0.00000 0.00000 -3.14116 D114 0.00016 0.00000 0.00000 0.00000 0.00000 0.00016 D115 0.00055 0.00000 0.00000 0.00000 0.00000 0.00055 D116 -3.14131 0.00000 0.00000 0.00000 0.00000 -3.14131 D117 0.00006 -0.00000 0.00000 -0.00000 -0.00000 0.00006 D118 -3.14080 -0.00000 0.00000 -0.00000 -0.00000 -3.14080 D119 -3.14126 0.00000 0.00000 -0.00000 -0.00000 -3.14126 D120 0.00106 -0.00000 0.00000 -0.00000 -0.00000 0.00106 D121 3.13882 -0.00000 0.00000 -0.00000 -0.00000 3.13882 D122 -0.00061 -0.00000 0.00000 -0.00000 -0.00000 -0.00061 D123 -0.00349 -0.00000 0.00000 -0.00000 -0.00000 -0.00349 D124 3.14026 -0.00000 0.00000 -0.00000 -0.00000 3.14026 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000103 0.000006 NO RMS Displacement 0.000016 0.000004 NO Predicted change in Energy=-6.098403D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965002 7.977808 6.696178 2 9 0 -2.000555 10.814031 2.790448 3 9 0 2.384591 9.355879 -0.047435 4 8 0 1.084289 8.430110 4.473324 5 7 0 1.112232 11.209733 5.093615 6 7 0 2.117107 10.937280 5.953590 7 7 0 2.694595 12.634676 4.573025 8 7 0 -0.488042 7.380428 6.491698 9 7 0 3.764720 4.202459 11.976112 10 6 0 3.038850 11.816504 5.601005 11 6 0 1.474416 12.219249 4.280180 12 6 0 -0.110569 10.438701 5.111382 13 6 0 -0.053997 9.196426 4.179092 14 6 0 -1.351649 8.342115 4.377330 15 6 0 -1.365901 7.116376 3.454368 16 6 0 -1.473549 7.894170 5.808170 17 6 0 -2.183208 7.277923 8.052647 18 6 0 -0.863213 7.031637 7.771602 19 6 0 2.980865 4.684899 11.265098 20 6 0 0.124512 6.436284 8.682369 21 6 0 -0.109836 6.366575 10.063975 22 6 0 0.820466 5.791113 10.913781 23 6 0 2.016711 5.277018 10.391876 24 6 0 2.266421 5.348575 9.014409 25 6 0 1.326440 5.923422 8.173221 26 6 0 0.067775 9.647529 2.727444 27 6 0 1.184457 9.289984 1.969983 28 6 0 1.297011 9.716450 0.655297 29 6 0 0.330563 10.498859 0.042112 30 6 0 -0.788113 10.862853 0.785097 31 6 0 -0.898400 10.436318 2.098821 32 1 0 3.991809 11.872396 6.110079 33 1 0 0.826378 12.616675 3.511538 34 1 0 0.907648 7.989448 5.327673 35 1 0 -2.211410 8.975226 4.141365 36 1 0 -2.733401 7.070026 8.959113 37 1 0 -1.019823 6.780979 10.485380 38 1 0 0.631577 5.744536 11.980854 39 1 0 3.191754 4.951498 8.610885 40 1 0 1.515252 5.972335 7.106718 41 1 0 1.959309 8.679504 2.416374 42 1 0 0.452549 10.813419 -0.988218 43 1 0 -1.576572 11.472908 0.358253 44 1 0 -0.940312 11.089424 4.830616 45 1 0 -0.256500 10.114576 6.143206 46 1 0 -0.483919 6.497374 3.634078 47 1 0 -2.259246 6.513439 3.636408 48 1 0 -1.368439 7.423866 2.405819 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.922301 0.000000 3 F 8.717427 5.423033 0.000000 4 O 4.641381 4.246341 4.794277 0.000000 5 N 5.444023 3.892377 5.611245 2.848131 0.000000 6 N 5.927710 5.193823 6.211656 3.089304 1.350393 7 N 7.630547 5.341982 5.674087 4.503488 2.192111 8 N 2.556170 5.270349 7.410444 2.765482 4.379393 9 N 9.349873 12.701484 13.154017 9.019400 10.173807 10 C 7.209801 5.856602 6.195773 4.069354 2.082660 11 C 6.598129 4.033530 5.268354 3.814063 1.346097 12 C 4.088442 3.016563 5.831956 2.422652 1.445700 13 C 4.036670 2.886879 4.882178 1.403391 2.499969 14 C 2.848277 3.008263 5.879264 2.439416 3.847987 15 C 3.715982 3.810017 5.598588 2.961013 5.058048 16 C 1.737811 4.232018 7.163096 2.934549 4.264951 17 C 1.714949 6.342568 9.528589 4.981528 5.922409 18 C 2.543481 6.357040 8.779958 4.077638 5.341394 19 C 8.189726 11.584494 12.253448 7.984473 9.173465 20 C 3.983259 7.641683 9.478474 4.755268 6.053145 21 C 4.700011 8.732633 10.835068 6.077786 7.046567 22 C 6.074502 9.958735 11.631951 6.965156 7.957443 23 C 6.765347 10.226371 11.213904 6.770573 8.005421 24 C 6.297210 9.317510 9.909060 5.613800 7.145485 25 C 4.981830 7.997574 8.971099 4.475640 6.121678 26 C 5.266550 2.375434 3.626658 2.358709 3.021611 27 C 6.424698 3.624939 2.348326 2.648799 3.667115 28 C 7.594727 4.078909 1.344125 4.034507 4.686439 29 C 7.841750 3.617567 2.352329 4.948077 5.160816 30 C 6.928435 2.343892 3.609727 4.798661 4.721755 31 C 5.608102 1.354903 4.068389 3.687030 3.689119 32 H 7.994283 6.931704 6.843317 4.793952 3.124786 33 H 6.784953 3.429438 5.072190 4.303357 2.136391 34 H 4.107355 4.782618 5.739362 0.977393 3.235255 35 H 2.844260 2.291427 6.230101 3.356930 4.116600 36 H 2.449200 7.253073 10.608339 6.045402 6.846031 37 H 4.424271 8.742959 11.364872 6.579646 7.295933 38 H 6.771313 10.820881 12.680480 7.986254 8.805309 39 H 7.122521 9.757400 9.747645 5.801859 7.474029 40 H 4.925764 7.377880 7.961534 3.627830 5.625420 41 H 6.561855 4.514052 2.590116 2.249200 3.779844 42 H 8.875262 4.505112 2.596590 5.992303 6.130329 43 H 7.369719 2.555280 4.509679 5.768242 5.451842 44 H 4.154738 2.315651 6.152685 3.361341 2.072819 45 H 3.493929 3.843430 6.773109 2.724636 2.043143 46 H 4.209977 4.652464 5.472927 2.626609 5.185004 47 H 3.464774 4.390634 6.573841 3.943765 5.962004 48 H 4.611187 3.469976 4.882249 3.361989 5.264101 6 7 8 9 10 6 N 0.000000 7 N 2.262875 0.000000 8 N 4.441571 6.435651 0.000000 9 N 9.183856 11.271785 7.633104 0.000000 10 C 1.321727 1.358182 5.736817 9.957035 0.000000 11 C 2.203814 1.321808 5.670647 11.346444 2.086681 12 C 2.433195 3.602927 3.376505 10.051522 3.472307 13 C 3.300470 4.419447 2.972270 10.015779 4.295619 14 C 4.609961 5.902243 2.478146 10.052635 5.731077 15 C 5.742539 6.941950 3.172654 10.365052 6.789778 16 C 4.708978 6.432061 1.304747 8.894475 5.982421 17 C 6.024089 8.037135 2.306655 7.760792 7.340242 18 C 5.238466 7.367696 1.378609 6.862937 6.544658 19 C 8.249271 10.395420 6.487260 1.163064 9.107420 20 C 5.628111 7.868424 2.462858 5.393499 6.850908 21 C 6.538033 8.792295 3.732573 4.832375 7.715831 22 C 7.264145 9.515876 4.877800 3.510128 8.333796 23 C 7.193541 9.404982 5.090139 2.592299 8.170807 24 C 6.373738 8.543799 4.252008 3.511433 7.354052 25 C 5.539917 7.737841 2.871016 4.834140 6.654100 26 C 4.033762 4.385134 4.429253 11.351390 4.667879 27 C 4.410503 4.499257 5.185515 11.517955 4.796498 28 C 5.498626 5.081130 6.535058 12.831778 5.648385 29 C 6.191083 5.538911 7.210539 13.923305 6.322364 30 C 5.929516 5.442152 6.691982 13.795940 6.224795 31 C 4.919704 4.885088 5.366956 12.576428 5.447214 32 H 2.100819 2.150900 6.355508 9.658667 1.081856 33 H 3.232641 2.148794 6.166631 12.291538 3.146614 34 H 3.247195 5.033967 1.916719 8.167367 4.388974 35 H 5.086243 6.135698 3.322265 10.948822 6.145619 36 H 6.893203 8.925595 3.350540 7.716916 8.192974 37 H 6.903064 9.111455 4.073282 5.635858 8.104718 38 H 8.093164 10.325018 5.836139 3.492077 9.130511 39 H 6.636691 8.693832 4.891989 3.494868 7.497404 40 H 5.132506 7.224766 2.524711 5.648324 6.224374 41 H 4.199327 4.564557 4.928021 10.709436 4.598701 42 H 7.139662 6.266672 8.283675 14.924782 7.149335 43 H 6.725917 6.112028 7.453351 14.709299 6.993328 44 H 3.260679 3.958119 4.089057 10.982974 4.117751 45 H 2.519286 4.186327 2.765975 9.227466 3.748316 46 H 5.644310 6.975031 2.990952 9.638833 6.676215 47 H 6.640193 7.930154 3.470089 10.544167 7.749320 48 H 6.089317 6.953961 4.179879 11.327722 6.994903 11 12 13 14 15 11 C 0.000000 12 C 2.524565 0.000000 13 C 3.388764 1.554223 0.000000 14 C 4.798776 2.544559 1.566221 0.000000 15 C 5.898193 3.919106 2.563772 1.534438 0.000000 16 C 5.452665 2.969489 2.522874 1.504267 2.481318 17 C 7.212935 4.789299 4.818570 3.915603 4.673142 18 C 6.675767 4.387634 4.271683 3.671104 4.347228 19 C 10.383877 8.973931 8.931727 8.921169 9.263583 20 C 7.392171 5.369037 5.284861 4.934025 5.478673 21 C 8.379495 6.411738 6.530162 6.146770 6.769550 22 C 9.260305 7.492312 7.597162 7.345126 7.885389 23 C 9.265068 7.684524 7.632056 7.544232 7.934376 24 C 8.381310 6.840547 6.600802 6.599562 6.872623 25 C 7.403722 5.641595 5.345205 5.237463 5.562320 26 C 3.317133 2.518117 1.524993 2.537911 2.998430 27 C 3.741881 3.586785 2.534302 3.622929 3.665010 28 C 4.408543 4.728596 3.809564 4.770506 4.656853 29 C 4.714801 5.088782 4.354173 5.125963 5.095358 30 C 4.378864 4.399513 3.851637 4.424459 4.636263 31 C 3.683398 3.113873 2.564737 3.127734 3.616362 32 H 3.131471 4.458968 5.220927 6.634595 7.640523 33 H 1.081069 2.860235 3.594272 4.874963 5.921372 34 H 4.394279 2.661276 1.923746 2.476278 3.072548 35 H 4.912053 2.737922 2.169051 1.093480 2.154570 36 H 8.130968 5.747369 5.877872 4.951786 5.672250 37 H 8.619775 6.563957 6.821764 6.313123 7.047510 38 H 10.096171 8.353180 8.558799 8.276121 8.864131 39 H 8.632755 7.298031 6.942269 7.075435 7.214471 40 H 6.856743 5.154909 4.629071 4.613517 4.790567 41 H 4.029726 3.826517 2.725396 3.862852 3.818091 42 H 5.547664 6.136988 5.438046 6.176696 6.058998 43 H 5.024646 5.080451 4.701002 5.099553 5.348802 44 H 2.722204 1.091211 2.189401 2.814671 4.226144 45 H 3.300998 1.091336 2.177555 2.731169 4.177298 46 H 6.082136 4.225620 2.786890 2.169896 1.092406 47 H 6.849157 4.711692 3.515118 2.171809 1.093040 48 H 5.881390 4.241642 2.830940 2.174930 1.092708 16 17 18 19 20 16 C 0.000000 17 C 2.433321 0.000000 18 C 2.229695 1.371871 0.000000 19 C 7.740755 6.611450 5.699879 0.000000 20 C 3.597256 2.535839 1.469538 4.230436 0.000000 21 C 4.722831 3.029004 2.502969 3.717952 1.403073 22 C 5.979349 4.406671 3.774514 2.452439 2.424829 23 C 6.327855 5.207200 4.270653 1.429236 2.801201 24 C 5.545034 4.944347 3.764555 2.452854 2.425106 25 C 4.161400 3.763886 2.486768 3.718974 1.402459 26 C 3.865336 6.248179 5.757878 10.295889 6.765829 27 C 4.872882 7.237981 6.553768 10.527728 7.370429 28 C 6.127708 8.531068 7.906743 11.862535 8.750322 29 C 6.579259 8.992338 8.555218 12.914397 9.549922 30 C 5.874876 8.222852 7.968383 12.735884 9.099138 31 C 4.533495 6.861066 6.616157 11.495571 7.771082 32 H 6.766651 7.938110 7.054421 8.902603 7.150103 33 H 5.732908 7.627683 7.224647 11.299230 8.088717 34 H 2.431060 4.181524 3.166408 7.104314 3.778836 35 H 2.119283 4.263773 4.332874 9.803785 5.702936 36 H 3.492117 1.080562 2.215685 6.607514 2.940388 37 H 4.829218 2.742008 2.729825 4.583341 2.163138 38 H 6.866914 5.070020 4.648529 2.674750 3.408171 39 H 6.187049 5.883375 4.634019 2.675892 3.408471 40 H 3.783201 4.034594 2.687246 4.593216 2.152228 41 H 4.889330 7.133894 6.273800 9.762190 6.903710 42 H 7.643478 10.059035 9.631591 13.931794 10.620130 43 H 6.520704 8.784623 8.671305 13.631089 9.876851 44 H 3.383726 5.143327 5.012084 9.889193 6.133642 45 H 2.554145 3.924891 3.538967 8.136074 4.485794 46 H 2.767143 4.797977 4.189082 8.574512 5.085190 47 H 2.690779 4.482565 4.395142 9.433941 5.581217 48 H 3.436310 5.707172 5.403770 10.242324 6.526814 21 22 23 24 25 21 C 0.000000 22 C 1.385203 0.000000 23 C 2.411816 1.402741 0.000000 24 C 2.790074 2.427806 1.401745 0.000000 25 C 2.415414 2.790016 2.411793 1.386223 0.000000 26 C 8.038712 9.080452 9.035665 7.927231 6.716375 27 C 8.702541 9.610729 9.366153 8.144280 7.059324 28 C 10.085836 10.994174 10.725087 9.481184 8.420635 29 C 10.849306 11.857321 11.714449 10.524974 9.383033 30 C 10.333158 11.441168 11.461187 10.366245 9.135299 31 C 8.979327 10.111179 10.192694 9.150223 7.887615 32 H 7.922805 8.373468 8.107639 7.346587 6.837473 33 H 9.103553 10.068840 10.130475 9.229334 8.171963 34 H 5.108967 6.003738 5.850935 4.734184 3.541325 35 H 6.804336 8.074433 8.403728 7.546531 6.171365 36 H 2.932347 4.252801 5.275533 5.288164 4.291228 37 H 1.085076 2.133079 3.389864 3.874911 3.403885 38 H 2.147336 1.084662 2.159171 3.410175 3.874649 39 H 3.874843 3.410468 2.158383 1.084778 2.148391 40 H 3.397309 3.874184 3.395171 2.143039 1.084191 41 H 8.253290 9.046861 8.671150 7.397532 6.413875 42 H 11.926511 12.923486 12.751661 11.541542 10.421502 43 H 11.064673 12.224883 12.327787 11.278524 10.014888 44 H 7.098101 8.256957 8.570628 7.793883 6.557343 45 H 5.425998 6.527678 6.827932 6.109313 4.918580 46 H 6.442097 7.429287 7.308232 6.150779 4.920430 47 H 6.779023 7.935146 8.090049 7.124709 5.812739 48 H 7.832579 8.935469 8.935619 7.822564 6.540384 26 27 28 29 30 26 C 0.000000 27 C 1.395910 0.000000 28 C 2.410304 1.386701 0.000000 29 C 2.829280 2.430473 1.386428 0.000000 30 C 2.445868 2.787276 2.383030 1.391386 0.000000 31 C 1.396727 2.380961 2.724299 2.396730 1.385629 32 H 5.638289 5.629429 6.454819 7.218833 7.226498 33 H 3.163243 3.683950 4.097672 4.094861 3.621596 34 H 3.196219 3.611385 4.996523 5.879399 5.636228 35 H 2.765112 4.043004 5.001110 5.058355 4.105294 36 H 7.302315 8.314191 9.602142 10.032830 9.218689 37 H 8.341795 9.146909 10.517378 11.167274 10.526675 38 H 10.058669 10.634539 12.020280 12.854094 12.391839 39 H 8.150266 8.182499 9.464998 10.601108 10.584254 40 H 5.897481 6.123910 7.462363 8.473580 8.317786 41 H 2.147496 1.082750 2.148322 3.405875 3.869937 42 H 3.913246 3.406977 2.148860 1.084163 2.164793 43 H 3.413056 3.871190 3.380956 2.164689 1.084449 44 H 2.742012 3.991972 4.931932 4.989354 4.054716 45 H 3.462761 4.491336 5.717433 6.141307 5.436162 46 H 3.324128 3.653952 4.733635 5.438518 5.221746 47 H 4.007963 4.727078 5.638552 5.958997 5.404777 48 H 2.666614 3.192120 3.927453 4.234300 3.845797 31 32 33 34 35 31 C 0.000000 32 H 6.485882 0.000000 33 H 3.118427 4.162490 0.000000 34 H 4.435591 5.020109 4.971538 0.000000 35 H 2.833861 7.123858 4.783825 3.479599 0.000000 36 H 7.858928 8.741178 8.550638 5.223976 5.207011 37 H 9.149350 8.377484 9.278916 5.637152 6.817707 38 H 11.045733 9.127312 10.908417 7.027137 8.943015 39 H 9.445612 7.402226 9.505435 5.022525 8.084626 40 H 7.129649 6.475905 7.585982 2.757341 5.630159 41 H 3.369531 5.288580 4.240783 3.171408 4.523045 42 H 3.390734 8.002101 4.862024 6.933427 6.065331 43 H 2.136356 8.015608 4.126207 6.557514 4.577485 44 H 2.809093 5.155181 2.682099 3.643059 2.561364 45 H 4.107627 4.597734 3.789301 2.556659 3.021118 46 H 4.247833 7.419810 6.259212 2.651605 3.062893 47 H 4.427759 8.597277 6.840041 3.881778 2.513497 48 H 3.064318 7.889437 5.745007 3.746690 2.475770 36 37 38 39 40 36 H 0.000000 37 H 2.312875 0.000000 38 H 4.712846 2.457189 0.000000 39 H 6.302134 4.959649 4.305822 0.000000 40 H 4.763124 4.300683 4.958828 2.472910 0.000000 41 H 8.210930 8.808432 10.092382 7.334093 5.433717 42 H 11.095614 12.250383 13.925604 11.576188 9.491755 43 H 9.731311 11.175101 13.144391 11.548665 9.238911 44 H 6.034502 7.109527 9.064467 8.308943 6.115148 45 H 4.830492 5.527206 7.346024 6.681113 4.607127 46 H 5.808967 6.878078 8.454570 6.377218 4.041235 47 H 5.372691 6.965355 8.864415 7.543109 5.155840 48 H 6.703282 8.112591 9.924792 8.087695 5.702724 41 42 43 44 45 41 H 0.000000 42 H 4.291289 0.000000 43 H 4.953930 2.522943 0.000000 44 H 4.477061 5.989579 4.533643 0.000000 45 H 4.567112 7.200578 6.087145 1.772236 0.000000 46 H 3.494833 6.393030 6.056472 4.767275 4.408127 47 H 4.896583 6.872469 5.984035 4.909721 4.823196 48 H 3.556774 5.130746 4.542091 4.415795 4.737550 46 47 48 46 H 0.000000 47 H 1.775401 0.000000 48 H 1.774650 1.771091 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2295883 0.0722156 0.0655256 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2349840094 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-53453.chk" B after Tr= 0.000009 0.000005 -0.000008 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40649283. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1012. Iteration 1 A*A^-1 deviation from orthogonality is 2.38D-15 for 3015 2545. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1012. Iteration 1 A^-1*A deviation from orthogonality is 2.94D-15 for 1330 708. Error on total polarization charges = 0.00935 SCF Done: E(RAPF) = -1794.20712089 A.U. after 3 cycles NFock= 3 Conv=0.52D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000096 0.000000230 0.000000030 2 9 0.000000136 0.000000870 0.000000442 3 9 -0.000000086 0.000000703 0.000000152 4 8 -0.000000057 0.000000153 -0.000000124 5 7 0.000000520 -0.000000152 0.000000525 6 7 0.000000239 -0.000000296 0.000000391 7 7 0.000000585 -0.000000141 0.000000617 8 7 -0.000000078 -0.000000141 -0.000000119 9 7 -0.000000432 -0.000001647 -0.000000857 10 6 0.000000443 -0.000000483 0.000000523 11 6 0.000000392 0.000000084 0.000000631 12 6 0.000000351 0.000000257 0.000000368 13 6 0.000000075 0.000000197 0.000000266 14 6 -0.000000082 0.000000364 -0.000000011 15 6 -0.000000291 0.000000603 -0.000000191 16 6 -0.000000107 0.000000218 0.000000005 17 6 -0.000000063 -0.000000109 -0.000000177 18 6 -0.000000126 -0.000000183 -0.000000321 19 6 -0.000000370 -0.000001445 -0.000000733 20 6 -0.000000229 -0.000000537 -0.000000418 21 6 -0.000000193 -0.000000769 -0.000000393 22 6 -0.000000334 -0.000001017 -0.000000476 23 6 -0.000000298 -0.000001129 -0.000000631 24 6 -0.000000346 -0.000000893 -0.000000671 25 6 -0.000000342 -0.000000591 -0.000000500 26 6 0.000000129 0.000000500 0.000000308 27 6 0.000000105 0.000000455 0.000000067 28 6 0.000000033 0.000000796 0.000000026 29 6 0.000000118 0.000000945 0.000000468 30 6 0.000000259 0.000000976 0.000000432 31 6 0.000000172 0.000000868 0.000000138 32 1 0.000000515 -0.000000646 0.000000503 33 1 0.000000536 0.000000282 0.000000718 34 1 -0.000000086 -0.000000074 -0.000000116 35 1 0.000000032 0.000000591 0.000000175 36 1 -0.000000138 -0.000000185 -0.000000204 37 1 -0.000000109 -0.000000734 -0.000000269 38 1 -0.000000231 -0.000001222 -0.000000493 39 1 -0.000000402 -0.000000961 -0.000000716 40 1 -0.000000298 -0.000000460 -0.000000466 41 1 -0.000000037 0.000000278 0.000000037 42 1 0.000000155 0.000001126 0.000000445 43 1 0.000000307 0.000001169 0.000000593 44 1 0.000000350 0.000000258 0.000000543 45 1 0.000000246 -0.000000028 0.000000289 46 1 -0.000000308 0.000000436 -0.000000332 47 1 -0.000000321 0.000000694 -0.000000298 48 1 -0.000000238 0.000000788 -0.000000174 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001647 RMS 0.000000498 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000343 RMS 0.000000051 Search for a local minimum. Step number 269 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 269 DE= 1.86D-11 DEPred=-6.10D-12 R=-3.06D+00 Trust test=-3.06D+00 RLast= 4.82D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 ITU= -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 ITU= 0 0 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 0 -1 0 ITU= 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 ITU= 0 0 -1 -1 -1 0 0 -1 0 -1 -1 -1 0 -1 0 0 0 -1 -1 0 Eigenvalues --- 0.00222 0.00286 0.00302 0.00402 0.00504 Eigenvalues --- 0.00813 0.00948 0.01268 0.01473 0.01637 Eigenvalues --- 0.01795 0.01929 0.02049 0.02068 0.02079 Eigenvalues --- 0.02129 0.02143 0.02154 0.02175 0.02186 Eigenvalues --- 0.02195 0.02202 0.02213 0.02229 0.02234 Eigenvalues --- 0.02255 0.02268 0.02290 0.02305 0.02413 Eigenvalues --- 0.02476 0.02502 0.03123 0.04586 0.04694 Eigenvalues --- 0.04884 0.05088 0.05497 0.05563 0.05582 Eigenvalues --- 0.05801 0.06104 0.06284 0.06627 0.07318 Eigenvalues --- 0.07400 0.08459 0.08638 0.09900 0.12600 Eigenvalues --- 0.15078 0.15507 0.15784 0.15944 0.15959 Eigenvalues --- 0.15994 0.16001 0.16002 0.16011 0.16021 Eigenvalues --- 0.16026 0.16121 0.16191 0.16967 0.18637 Eigenvalues --- 0.19119 0.19349 0.20690 0.21998 0.22062 Eigenvalues --- 0.22355 0.22818 0.23015 0.23409 0.23760 Eigenvalues --- 0.23982 0.24477 0.24678 0.24852 0.24981 Eigenvalues --- 0.25087 0.25173 0.25808 0.26404 0.26583 Eigenvalues --- 0.27226 0.28521 0.29405 0.30088 0.31096 Eigenvalues --- 0.32188 0.33623 0.34445 0.34502 0.34532 Eigenvalues --- 0.34671 0.34741 0.34816 0.34997 0.35354 Eigenvalues --- 0.35415 0.35439 0.35466 0.35496 0.35577 Eigenvalues --- 0.35686 0.35982 0.36126 0.36543 0.37110 Eigenvalues --- 0.39627 0.40892 0.41299 0.42137 0.42340 Eigenvalues --- 0.42872 0.44216 0.45320 0.45568 0.46570 Eigenvalues --- 0.46785 0.46879 0.47225 0.47366 0.47549 Eigenvalues --- 0.47935 0.48504 0.49181 0.51298 0.51475 Eigenvalues --- 0.52637 0.53756 0.54057 0.56218 0.59269 Eigenvalues --- 0.65091 0.67583 1.26679 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 269 268 267 266 265 264 263 262 261 260 RFO step: Lambda=-3.35422246D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.21648124D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001785 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28399 0.00000 0.00000 -0.00000 -0.00000 3.28399 R2 3.24078 -0.00000 0.00000 -0.00000 -0.00000 3.24078 R3 2.56039 0.00000 0.00000 0.00000 0.00000 2.56040 R4 2.54003 -0.00000 0.00000 -0.00000 -0.00000 2.54003 R5 2.65202 -0.00000 0.00000 -0.00000 -0.00000 2.65202 R6 1.84701 0.00000 0.00000 -0.00000 -0.00000 1.84701 R7 2.55187 -0.00000 0.00000 -0.00000 -0.00000 2.55187 R8 2.54375 0.00000 0.00000 0.00000 0.00000 2.54375 R9 2.73198 -0.00000 0.00000 -0.00000 -0.00000 2.73198 R10 2.49770 -0.00000 0.00000 0.00000 0.00000 2.49770 R11 2.56659 0.00000 0.00000 0.00000 0.00000 2.56659 R12 2.49785 0.00000 0.00000 -0.00000 -0.00000 2.49785 R13 2.46561 0.00000 0.00000 0.00000 0.00000 2.46561 R14 2.60519 -0.00000 0.00000 -0.00000 -0.00000 2.60519 R15 2.19787 0.00000 0.00000 0.00000 0.00000 2.19787 R16 2.04441 0.00000 0.00000 0.00000 0.00000 2.04441 R17 2.04293 -0.00000 0.00000 -0.00000 -0.00000 2.04293 R18 2.93706 0.00000 0.00000 0.00000 0.00000 2.93706 R19 2.06209 -0.00000 0.00000 -0.00000 -0.00000 2.06209 R20 2.06233 -0.00000 0.00000 -0.00000 -0.00000 2.06233 R21 2.95973 0.00000 0.00000 0.00000 0.00000 2.95973 R22 2.88182 0.00000 0.00000 0.00000 0.00000 2.88182 R23 2.89967 0.00000 0.00000 0.00000 0.00000 2.89967 R24 2.84265 0.00000 0.00000 0.00000 0.00000 2.84265 R25 2.06638 -0.00000 0.00000 -0.00000 -0.00000 2.06638 R26 2.06435 0.00000 0.00000 0.00000 0.00000 2.06435 R27 2.06555 -0.00000 0.00000 -0.00000 -0.00000 2.06555 R28 2.06492 0.00000 0.00000 0.00000 0.00000 2.06492 R29 2.59246 -0.00000 0.00000 0.00000 0.00000 2.59246 R30 2.04197 -0.00000 0.00000 -0.00000 -0.00000 2.04197 R31 2.77702 -0.00000 0.00000 -0.00000 -0.00000 2.77702 R32 2.70086 0.00000 0.00000 -0.00000 -0.00000 2.70086 R33 2.65142 0.00000 0.00000 0.00000 0.00000 2.65142 R34 2.65026 -0.00000 0.00000 -0.00000 -0.00000 2.65026 R35 2.61765 -0.00000 0.00000 -0.00000 -0.00000 2.61765 R36 2.05050 -0.00000 0.00000 -0.00000 -0.00000 2.05050 R37 2.65080 0.00000 0.00000 0.00000 0.00000 2.65080 R38 2.04971 0.00000 0.00000 0.00000 0.00000 2.04971 R39 2.64891 0.00000 0.00000 -0.00000 -0.00000 2.64891 R40 2.61958 0.00000 0.00000 0.00000 0.00000 2.61958 R41 2.04993 0.00000 0.00000 0.00000 0.00000 2.04993 R42 2.04882 -0.00000 0.00000 -0.00000 -0.00000 2.04882 R43 2.63789 0.00000 0.00000 0.00000 0.00000 2.63789 R44 2.63943 0.00000 0.00000 0.00000 0.00000 2.63943 R45 2.62049 0.00000 0.00000 0.00000 0.00000 2.62049 R46 2.04610 0.00000 0.00000 0.00000 0.00000 2.04610 R47 2.61997 -0.00000 0.00000 -0.00000 -0.00000 2.61997 R48 2.62934 -0.00000 0.00000 -0.00000 -0.00000 2.62934 R49 2.04877 -0.00000 0.00000 -0.00000 -0.00000 2.04877 R50 2.61846 -0.00000 0.00000 -0.00000 -0.00000 2.61846 R51 2.04931 -0.00000 0.00000 -0.00000 -0.00000 2.04931 A1 1.56409 -0.00000 0.00000 -0.00000 -0.00000 1.56409 A2 1.85758 0.00000 0.00000 -0.00000 -0.00000 1.85758 A3 1.91338 0.00000 0.00000 0.00000 0.00000 1.91338 A4 2.11061 -0.00000 0.00000 -0.00000 -0.00000 2.11061 A5 2.25878 -0.00000 0.00000 -0.00000 -0.00000 2.25878 A6 1.78733 -0.00000 0.00000 -0.00000 -0.00000 1.78733 A7 1.78476 -0.00000 0.00000 0.00000 0.00000 1.78476 A8 1.96107 -0.00000 0.00000 -0.00000 -0.00000 1.96107 A9 2.01072 0.00000 0.00000 0.00000 0.00000 2.01072 A10 2.12132 -0.00000 0.00000 -0.00000 -0.00000 2.12132 A11 2.15113 -0.00000 0.00000 0.00000 0.00000 2.15113 A12 1.92858 -0.00000 0.00000 -0.00000 -0.00000 1.92858 A13 2.14607 0.00000 0.00000 0.00000 0.00000 2.14607 A14 2.20848 0.00000 0.00000 0.00000 0.00000 2.20848 A15 1.96939 -0.00000 0.00000 -0.00000 -0.00000 1.96939 A16 1.89858 0.00000 0.00000 0.00000 0.00000 1.89858 A17 1.85784 0.00000 0.00000 -0.00000 -0.00000 1.85784 A18 1.92835 0.00000 0.00000 0.00000 0.00000 1.92835 A19 1.91199 0.00000 0.00000 -0.00000 -0.00000 1.91199 A20 1.89515 -0.00000 0.00000 -0.00000 -0.00000 1.89515 A21 1.91794 -0.00000 0.00000 -0.00000 -0.00000 1.91794 A22 1.92584 -0.00000 0.00000 0.00000 0.00000 1.92584 A23 1.87165 -0.00000 0.00000 -0.00000 -0.00000 1.87164 A24 1.90699 0.00000 0.00000 0.00000 0.00000 1.90700 A25 1.91502 0.00000 0.00000 0.00000 0.00000 1.91502 A26 1.92623 0.00000 0.00000 0.00000 0.00000 1.92623 A27 1.94689 -0.00000 0.00000 -0.00000 -0.00000 1.94689 A28 1.92833 0.00000 0.00000 0.00000 0.00000 1.92833 A29 1.88421 0.00000 0.00000 -0.00000 -0.00000 1.88421 A30 1.91082 -0.00000 0.00000 -0.00000 -0.00000 1.91082 A31 1.90224 0.00000 0.00000 0.00000 0.00000 1.90224 A32 1.89015 -0.00000 0.00000 -0.00000 -0.00000 1.89015 A33 1.92431 -0.00000 0.00000 -0.00000 -0.00000 1.92431 A34 1.92629 0.00000 0.00000 0.00000 0.00000 1.92629 A35 1.93096 0.00000 0.00000 0.00000 0.00000 1.93096 A36 1.89643 0.00000 0.00000 -0.00000 -0.00000 1.89643 A37 1.89567 0.00000 0.00000 -0.00000 -0.00000 1.89567 A38 1.88930 -0.00000 0.00000 -0.00000 -0.00000 1.88930 A39 1.98177 0.00000 0.00000 0.00000 0.00000 1.98177 A40 2.14274 0.00000 0.00000 -0.00000 -0.00000 2.14274 A41 2.15838 -0.00000 0.00000 -0.00000 -0.00000 2.15838 A42 1.92822 0.00000 0.00000 0.00000 0.00000 1.92822 A43 2.10590 -0.00000 0.00000 -0.00000 -0.00000 2.10590 A44 2.24879 0.00000 0.00000 0.00000 0.00000 2.24879 A45 1.98955 0.00000 0.00000 -0.00000 -0.00000 1.98955 A46 2.08860 -0.00000 0.00000 -0.00000 -0.00000 2.08860 A47 2.20493 -0.00000 0.00000 0.00000 0.00000 2.20493 A48 2.11548 -0.00000 0.00000 0.00000 0.00000 2.11548 A49 2.09345 -0.00000 0.00000 0.00000 0.00000 2.09345 A50 2.07426 0.00000 0.00000 -0.00000 -0.00000 2.07426 A51 2.10897 0.00000 0.00000 0.00000 0.00000 2.10897 A52 2.09847 0.00000 0.00000 0.00000 0.00000 2.09847 A53 2.07560 -0.00000 0.00000 -0.00000 -0.00000 2.07560 A54 2.09063 -0.00000 0.00000 0.00000 0.00000 2.09063 A55 2.09951 0.00000 0.00000 -0.00000 -0.00000 2.09951 A56 2.09301 0.00000 0.00000 0.00000 0.00000 2.09301 A57 2.09417 0.00000 0.00000 0.00000 0.00000 2.09417 A58 2.09597 0.00000 0.00000 0.00000 0.00000 2.09597 A59 2.09304 -0.00000 0.00000 -0.00000 -0.00000 2.09304 A60 2.09057 -0.00000 0.00000 0.00000 0.00000 2.09057 A61 2.09303 -0.00000 0.00000 0.00000 0.00000 2.09303 A62 2.09958 0.00000 0.00000 -0.00000 -0.00000 2.09958 A63 2.10886 0.00000 0.00000 0.00000 0.00000 2.10886 A64 2.08274 0.00000 0.00000 0.00000 0.00000 2.08274 A65 2.09156 -0.00000 0.00000 -0.00000 -0.00000 2.09156 A66 2.09976 -0.00000 0.00000 -0.00000 -0.00000 2.09976 A67 2.14152 0.00000 0.00000 0.00000 0.00000 2.14152 A68 2.04182 -0.00000 0.00000 -0.00000 -0.00000 2.04182 A69 2.09510 0.00000 0.00000 0.00000 0.00000 2.09510 A70 2.08655 -0.00000 0.00000 -0.00000 -0.00000 2.08655 A71 2.10154 0.00000 0.00000 0.00000 0.00000 2.10154 A72 2.07013 -0.00000 0.00000 -0.00000 -0.00000 2.07013 A73 2.07623 0.00000 0.00000 0.00000 0.00000 2.07623 A74 2.13682 0.00000 0.00000 -0.00000 -0.00000 2.13682 A75 2.06226 0.00000 0.00000 0.00000 0.00000 2.06226 A76 2.10090 -0.00000 0.00000 -0.00000 -0.00000 2.10090 A77 2.12003 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0.00000 -0.00285 D11 -3.13384 0.00000 0.00000 0.00000 0.00000 -3.13384 D12 -3.11304 0.00000 0.00000 0.00000 0.00000 -3.11304 D13 0.03915 0.00000 0.00000 0.00000 0.00000 0.03915 D14 -1.56341 0.00000 0.00000 -0.00000 -0.00000 -1.56341 D15 2.57340 0.00000 0.00000 -0.00000 -0.00000 2.57340 D16 0.53431 -0.00000 0.00000 -0.00000 -0.00000 0.53431 D17 1.54370 0.00000 0.00000 -0.00000 -0.00000 1.54369 D18 -0.60267 -0.00000 0.00000 -0.00000 -0.00000 -0.60268 D19 -2.64176 -0.00000 0.00000 -0.00000 -0.00000 -2.64177 D20 -0.00034 0.00000 0.00000 0.00000 0.00000 -0.00034 D21 3.13367 0.00000 0.00000 0.00000 0.00000 3.13368 D22 -0.00129 -0.00000 0.00000 -0.00000 -0.00000 -0.00129 D23 -3.13516 -0.00000 0.00000 -0.00000 -0.00000 -3.13516 D24 0.00243 -0.00000 0.00000 -0.00000 -0.00000 0.00243 D25 3.13295 0.00000 0.00000 0.00000 0.00000 3.13295 D26 -0.00822 0.00000 0.00000 -0.00000 -0.00000 -0.00822 D27 -3.12400 0.00000 0.00000 0.00000 0.00000 -3.12400 D28 0.01375 0.00000 0.00000 0.00000 0.00000 0.01375 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0.00000 0.00000 -0.00000 -0.00000 3.14057 D85 0.00632 0.00000 0.00000 -0.00000 -0.00000 0.00632 D86 3.13841 0.00000 0.00000 0.00000 0.00000 3.13841 D87 -3.11651 0.00000 0.00000 -0.00000 -0.00000 -3.11651 D88 0.01558 -0.00000 0.00000 -0.00000 -0.00000 0.01558 D89 3.13927 -0.00000 0.00000 -0.00000 -0.00000 3.13927 D90 0.00104 -0.00000 0.00000 -0.00000 -0.00000 0.00104 D91 0.00714 -0.00000 0.00000 -0.00000 -0.00000 0.00714 D92 -3.13109 -0.00000 0.00000 -0.00000 -0.00000 -3.13109 D93 3.14085 -0.00000 0.00000 0.00000 0.00000 3.14085 D94 0.00279 -0.00000 0.00000 -0.00000 -0.00000 0.00279 D95 -0.00411 -0.00000 0.00000 0.00000 0.00000 -0.00411 D96 3.14101 -0.00000 0.00000 0.00000 0.00000 3.14101 D97 -0.00013 0.00000 0.00000 0.00000 0.00000 -0.00013 D98 -3.13335 -0.00000 0.00000 0.00000 0.00000 -3.13335 D99 3.13792 0.00000 0.00000 0.00000 0.00000 3.13792 D100 0.00470 -0.00000 0.00000 0.00000 0.00000 0.00470 D101 -3.12829 -0.00000 0.00000 0.00000 0.00000 -3.12829 D102 0.01275 -0.00000 0.00000 0.00000 0.00000 0.01275 D103 0.00008 0.00000 0.00000 0.00000 0.00000 0.00008 D104 3.14111 0.00000 0.00000 0.00000 0.00000 3.14111 D105 -0.01083 -0.00000 0.00000 -0.00000 -0.00000 -0.01083 D106 3.12856 -0.00000 0.00000 -0.00000 -0.00000 3.12856 D107 -3.13885 -0.00000 0.00000 -0.00000 -0.00000 -3.13886 D108 0.00054 -0.00000 0.00000 -0.00000 -0.00000 0.00054 D109 3.14109 0.00000 0.00000 0.00000 0.00000 3.14109 D110 -0.00063 -0.00000 0.00000 -0.00000 -0.00000 -0.00063 D111 0.00006 0.00000 0.00000 0.00000 0.00000 0.00006 D112 3.14153 -0.00000 0.00000 0.00000 0.00000 3.14153 D113 -3.14116 -0.00000 0.00000 -0.00000 -0.00000 -3.14116 D114 0.00016 -0.00000 0.00000 -0.00000 -0.00000 0.00016 D115 0.00055 -0.00000 0.00000 -0.00000 -0.00000 0.00055 D116 -3.14131 0.00000 0.00000 -0.00000 -0.00000 -3.14131 D117 0.00006 0.00000 0.00000 0.00000 0.00000 0.00006 D118 -3.14080 0.00000 0.00000 0.00000 0.00000 -3.14080 D119 -3.14126 -0.00000 0.00000 0.00000 0.00000 -3.14126 D120 0.00106 -0.00000 0.00000 0.00000 0.00000 0.00106 D121 3.13882 0.00000 0.00000 0.00000 0.00000 3.13882 D122 -0.00061 0.00000 0.00000 0.00000 0.00000 -0.00061 D123 -0.00349 0.00000 0.00000 0.00000 0.00000 -0.00349 D124 3.14026 0.00000 0.00000 0.00000 0.00000 3.14026 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 0.000018 0.000004 NO Predicted change in Energy=-7.196148D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965008 7.977803 6.696179 2 9 0 -2.000554 10.814039 2.790447 3 9 0 2.384588 9.355869 -0.047433 4 8 0 1.084284 8.430106 4.473323 5 7 0 1.112238 11.209729 5.093614 6 7 0 2.117115 10.937273 5.953585 7 7 0 2.694606 12.634664 4.573015 8 7 0 -0.488045 7.380432 6.491700 9 7 0 3.764727 4.202475 11.976114 10 6 0 3.038861 11.816492 5.600994 11 6 0 1.474423 12.219242 4.280175 12 6 0 -0.110565 10.438700 5.111384 13 6 0 -0.053999 9.196426 4.179094 14 6 0 -1.351654 8.342119 4.377333 15 6 0 -1.365911 7.116381 3.454369 16 6 0 -1.473553 7.894172 5.808173 17 6 0 -2.183213 7.277916 8.052646 18 6 0 -0.863216 7.031635 7.771603 19 6 0 2.980870 4.684910 11.265099 20 6 0 0.124510 6.436285 8.682369 21 6 0 -0.109851 6.366547 10.063972 22 6 0 0.820453 5.791089 10.913778 23 6 0 2.016713 5.277025 10.391877 24 6 0 2.266437 5.348611 9.014414 25 6 0 1.326453 5.923454 8.173225 26 6 0 0.067772 9.647529 2.727445 27 6 0 1.184454 9.289980 1.969984 28 6 0 1.297010 9.716445 0.655298 29 6 0 0.330565 10.498858 0.042114 30 6 0 -0.788110 10.862856 0.785097 31 6 0 -0.898399 10.436321 2.098822 32 1 0 3.991823 11.872380 6.110064 33 1 0 0.826383 12.616671 3.511536 34 1 0 0.907644 7.989445 5.327672 35 1 0 -2.211413 8.975233 4.141370 36 1 0 -2.733407 7.070018 8.959111 37 1 0 -1.019851 6.780925 10.485375 38 1 0 0.631553 5.744489 11.980848 39 1 0 3.191781 4.951559 8.610892 40 1 0 1.515276 5.972387 7.106725 41 1 0 1.959303 8.679496 2.416376 42 1 0 0.452553 10.813418 -0.988216 43 1 0 -1.576566 11.472914 0.358253 44 1 0 -0.940307 11.089426 4.830623 45 1 0 -0.256492 10.114575 6.143208 46 1 0 -0.483930 6.497378 3.634076 47 1 0 -2.259257 6.513445 3.636411 48 1 0 -1.368452 7.423872 2.405821 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.922311 0.000000 3 F 8.717427 5.423033 0.000000 4 O 4.641383 4.246343 4.794274 0.000000 5 N 5.444033 3.892380 5.611241 2.848130 0.000000 6 N 5.927721 5.193826 6.211649 3.089304 1.350393 7 N 7.630558 5.341980 5.674077 4.503486 2.192111 8 N 2.556170 5.270352 7.410441 2.765481 4.379391 9 N 9.349874 12.701485 13.154008 9.019396 10.173795 10 C 7.209813 5.856602 6.195762 4.069352 2.082660 11 C 6.598138 4.033529 5.268349 3.814062 1.346097 12 C 4.088451 3.016569 5.831956 2.422651 1.445700 13 C 4.036673 2.886882 4.882178 1.403391 2.499969 14 C 2.848277 3.008266 5.879264 2.439416 3.847988 15 C 3.715977 3.810018 5.598587 2.961013 5.058047 16 C 1.737810 4.232023 7.163095 2.934550 4.264953 17 C 1.714949 6.342576 9.528587 4.981529 5.922417 18 C 2.543481 6.357046 8.779956 4.077638 5.341396 19 C 8.189727 11.584495 12.253440 7.984470 9.173455 20 C 3.983259 7.641687 9.478469 4.755267 6.053144 21 C 4.700010 8.732646 10.835072 6.077795 7.046586 22 C 6.074502 9.958746 11.631953 6.965162 7.957457 23 C 6.765347 10.226372 11.213897 6.770571 8.005413 24 C 6.297212 9.317504 9.909044 5.613787 7.145457 25 C 4.981832 7.997568 8.971084 4.475626 6.121650 26 C 5.266554 2.375434 3.626658 2.358708 3.021610 27 C 6.424699 3.624940 2.348326 2.648796 3.667112 28 C 7.594729 4.078909 1.344125 4.034505 4.686436 29 C 7.841754 3.617567 2.352329 4.948074 5.160814 30 C 6.928442 2.343892 3.609727 4.798660 4.721753 31 C 5.608108 1.354903 4.068389 3.687030 3.689119 32 H 7.994295 6.931704 6.843303 4.793950 3.124786 33 H 6.784961 3.429435 5.072188 4.303356 2.136391 34 H 4.107356 4.782621 5.739359 0.977393 3.235255 35 H 2.844261 2.291432 6.230103 3.356929 4.116600 36 H 2.449199 7.253081 10.608338 6.045404 6.846040 37 H 4.424269 8.742980 11.364884 6.579662 7.295971 38 H 6.771312 10.820896 12.680486 7.986265 8.805333 39 H 7.122523 9.757387 9.747621 5.801838 7.473985 40 H 4.925767 7.377866 7.961510 3.627802 5.625372 41 H 6.561853 4.514052 2.590116 2.249196 3.779841 42 H 8.875267 4.505112 2.596590 5.992300 6.130326 43 H 7.369727 2.555279 4.509679 5.768241 5.451842 44 H 4.154745 2.315660 6.152689 3.361341 2.072819 45 H 3.493942 3.843437 6.773107 2.724635 2.043143 46 H 4.209973 4.652464 5.472923 2.626608 5.185003 47 H 3.464766 4.390637 6.573841 3.943764 5.962005 48 H 4.611182 3.469974 4.882251 3.361991 5.264101 6 7 8 9 10 6 N 0.000000 7 N 2.262876 0.000000 8 N 4.441570 6.435649 0.000000 9 N 9.183843 11.271772 7.633104 0.000000 10 C 1.321727 1.358182 5.736816 9.957021 0.000000 11 C 2.203814 1.321808 5.670645 11.346432 2.086681 12 C 2.433194 3.602927 3.376503 10.051512 3.472307 13 C 3.300470 4.419444 2.972269 10.015774 4.295618 14 C 4.609962 5.902242 2.478147 10.052635 5.731076 15 C 5.742540 6.941946 3.172657 10.365058 6.789776 16 C 4.708981 6.432062 1.304747 8.894476 5.982424 17 C 6.024099 8.037145 2.306654 7.760794 7.340253 18 C 5.238470 7.367700 1.378609 6.862938 6.544662 19 C 8.249260 10.395409 6.487260 1.163064 9.107409 20 C 5.628111 7.868424 2.462858 5.393499 6.850908 21 C 6.538057 8.792319 3.732575 4.832375 7.715857 22 C 7.264163 9.515895 4.877802 3.510128 8.333816 23 C 7.193533 9.404974 5.090139 2.592299 8.170799 24 C 6.373705 8.543765 4.252006 3.511433 7.354016 25 C 5.539885 7.737809 2.871013 4.834140 6.654067 26 C 4.033760 4.385129 4.429253 11.351386 4.667874 27 C 4.410499 4.499249 5.185513 11.517949 4.796491 28 C 5.498621 5.081120 6.535057 12.831771 5.648376 29 C 6.191079 5.538901 7.210539 13.923299 6.322356 30 C 5.929514 5.442144 6.691983 13.795936 6.224789 31 C 4.919703 4.885083 5.366957 12.576426 5.447211 32 H 2.100819 2.150900 6.355507 9.658651 1.081856 33 H 3.232641 2.148794 6.166628 12.291526 3.146614 34 H 3.247195 5.033965 1.916718 8.167364 4.388972 35 H 5.086244 6.135697 3.322264 10.948821 6.145619 36 H 6.893215 8.925607 3.350540 7.716919 8.192987 37 H 6.903109 9.111501 4.073287 5.635857 8.104767 38 H 8.093194 10.325051 5.836142 3.492078 9.130546 39 H 6.636638 8.693776 4.891986 3.494869 7.497345 40 H 5.132449 7.224710 2.524707 5.648324 6.224315 41 H 4.199322 4.564550 4.928017 10.709428 4.598693 42 H 7.139657 6.266661 8.283675 14.924775 7.149325 43 H 6.725915 6.112021 7.453353 14.709296 6.993323 44 H 3.260679 3.958120 4.089053 10.982963 4.117752 45 H 2.519286 4.186328 2.765972 9.227454 3.748316 46 H 5.644309 6.975026 2.990956 9.638841 6.676211 47 H 6.640194 7.930152 3.470091 10.544174 7.749319 48 H 6.089317 6.953957 4.179882 11.327728 6.994902 11 12 13 14 15 11 C 0.000000 12 C 2.524565 0.000000 13 C 3.388763 1.554224 0.000000 14 C 4.798775 2.544560 1.566221 0.000000 15 C 5.898190 3.919107 2.563772 1.534438 0.000000 16 C 5.452666 2.969490 2.522875 1.504267 2.481318 17 C 7.212943 4.789305 4.818572 3.915603 4.673139 18 C 6.675769 4.387635 4.271683 3.671104 4.347228 19 C 10.383867 8.973922 8.931723 8.921169 9.263588 20 C 7.392170 5.369034 5.284859 4.934025 5.478674 21 C 8.379515 6.411751 6.530170 6.146773 6.769548 22 C 9.260320 7.492320 7.597168 7.345129 7.885389 23 C 9.265061 7.684517 7.632053 7.544232 7.934380 24 C 8.381281 6.840526 6.600790 6.599560 6.872631 25 C 7.403694 5.641572 5.345192 5.237461 5.562329 26 C 3.317129 2.518118 1.524994 2.537912 2.998430 27 C 3.741877 3.586785 2.534301 3.622929 3.665010 28 C 4.408538 4.728596 3.809564 4.770507 4.656853 29 C 4.714796 5.088784 4.354173 5.125965 5.095358 30 C 4.378859 4.399515 3.851639 4.424461 4.636264 31 C 3.683395 3.113876 2.564738 3.127737 3.616363 32 H 3.131471 4.458967 5.220925 6.634595 7.640521 33 H 1.081069 2.860235 3.594270 4.874961 5.921369 34 H 4.394278 2.661275 1.923745 2.476278 3.072549 35 H 4.912051 2.737923 2.169051 1.093480 2.154571 36 H 8.130977 5.747375 5.877874 4.951785 5.672246 37 H 8.619815 6.563985 6.821781 6.313129 7.047505 38 H 10.096198 8.353196 8.558809 8.276124 8.864129 39 H 8.632709 7.297998 6.942250 7.075431 7.214482 40 H 6.856694 5.154871 4.629047 4.613513 4.790581 41 H 4.029722 3.826516 2.725395 3.862850 3.818090 42 H 5.547658 6.136990 5.438046 6.176698 6.058998 43 H 5.024642 5.080455 4.701003 5.099556 5.348803 44 H 2.722205 1.091211 2.189402 2.814671 4.226144 45 H 3.300998 1.091336 2.177555 2.731171 4.177300 46 H 6.082132 4.225620 2.786888 2.169895 1.092406 47 H 6.849155 4.711693 3.515118 2.171810 1.093040 48 H 5.881388 4.241644 2.830941 2.174930 1.092708 16 17 18 19 20 16 C 0.000000 17 C 2.433321 0.000000 18 C 2.229695 1.371871 0.000000 19 C 7.740755 6.611451 5.699880 0.000000 20 C 3.597256 2.535839 1.469537 4.230437 0.000000 21 C 4.722832 3.029002 2.502969 3.717952 1.403073 22 C 5.979350 4.406669 3.774514 2.452440 2.424829 23 C 6.327856 5.207201 4.270654 1.429236 2.801202 24 C 5.545033 4.944350 3.764555 2.452855 2.425106 25 C 4.161398 3.763889 2.486768 3.718974 1.402459 26 C 3.865337 6.248181 5.757879 10.295885 6.765828 27 C 4.872881 7.237980 6.553767 10.527722 7.370426 28 C 6.127709 8.531069 7.906742 11.862529 8.750319 29 C 6.579261 8.992340 8.555218 12.914391 9.549921 30 C 5.874879 8.222857 7.968385 12.735881 9.099138 31 C 4.533499 6.861071 6.616160 11.495569 7.771083 32 H 6.766654 7.938122 7.054426 8.902591 7.150105 33 H 5.732908 7.627690 7.224648 11.299220 8.088715 34 H 2.431061 4.181525 3.166408 7.104312 3.778836 35 H 2.119283 4.263773 4.332874 9.803784 5.702935 36 H 3.492116 1.080562 2.215685 6.607516 2.940390 37 H 4.829222 2.742003 2.729826 4.583341 2.163138 38 H 6.866915 5.070017 4.648529 2.674751 3.408171 39 H 6.187048 5.883378 4.634019 2.675892 3.408471 40 H 3.783199 4.034599 2.687247 4.593216 2.152228 41 H 4.889327 7.133891 6.273796 9.762183 6.903705 42 H 7.643480 10.059037 9.631592 13.931788 10.620129 43 H 6.520708 8.784630 8.671308 13.631086 9.876853 44 H 3.383726 5.143331 5.012082 9.889182 6.133637 45 H 2.554148 3.924899 3.538968 8.136063 4.485791 46 H 2.767144 4.797975 4.189083 8.574519 5.085194 47 H 2.690778 4.482559 4.395141 9.433946 5.581218 48 H 3.436310 5.707169 5.403770 10.242330 6.526816 21 22 23 24 25 21 C 0.000000 22 C 1.385203 0.000000 23 C 2.411816 1.402741 0.000000 24 C 2.790073 2.427806 1.401745 0.000000 25 C 2.415414 2.790016 2.411793 1.386223 0.000000 26 C 8.038720 9.080457 9.035662 7.927219 6.716363 27 C 8.702547 9.610733 9.366148 8.144266 7.059310 28 C 10.085842 10.994177 10.725082 9.481170 8.420622 29 C 10.849313 11.857325 11.714445 10.524962 9.383021 30 C 10.333167 11.441174 11.461185 10.366234 9.135289 31 C 8.979337 10.111187 10.192693 9.150213 7.887605 32 H 7.922834 8.373491 8.107631 7.346548 6.837437 33 H 9.103570 10.068852 10.130467 9.229307 8.171937 34 H 5.108975 6.003744 5.850933 4.734172 3.541312 35 H 6.804338 8.074435 8.403727 7.546528 6.171362 36 H 2.932342 4.252799 5.275536 5.288169 4.291234 37 H 1.085076 2.133078 3.389864 3.874911 3.403885 38 H 2.147335 1.084662 2.159171 3.410175 3.874649 39 H 3.874843 3.410468 2.158384 1.084778 2.148391 40 H 3.397309 3.874183 3.395171 2.143039 1.084191 41 H 8.253293 9.046862 8.671143 7.397515 6.413858 42 H 11.926517 12.923490 12.751657 11.541529 10.421490 43 H 11.064683 12.224891 12.327786 11.278515 10.014880 44 H 7.098111 8.256962 8.570619 7.793861 6.557321 45 H 5.426011 6.527685 6.827923 6.109288 4.918554 46 H 6.442096 7.429287 7.308238 6.150790 4.920442 47 H 6.779016 7.935142 8.090054 7.124721 5.812752 48 H 7.832579 8.935470 8.935624 7.822572 6.540391 26 27 28 29 30 26 C 0.000000 27 C 1.395911 0.000000 28 C 2.410304 1.386701 0.000000 29 C 2.829280 2.430473 1.386428 0.000000 30 C 2.445868 2.787276 2.383030 1.391386 0.000000 31 C 1.396728 2.380961 2.724299 2.396730 1.385629 32 H 5.638284 5.629420 6.454808 7.218822 7.226491 33 H 3.163240 3.683947 4.097669 4.094858 3.621591 34 H 3.196218 3.611383 4.996520 5.879397 5.636228 35 H 2.765113 4.043005 5.001112 5.058358 4.105299 36 H 7.302317 8.314190 9.602143 10.032832 9.218693 37 H 8.341812 9.146923 10.517392 11.167290 10.526693 38 H 10.058679 10.634547 12.020288 12.854104 12.391850 39 H 8.150247 8.182477 9.464976 10.601088 10.584236 40 H 5.897460 6.123886 7.462340 8.473560 8.317768 41 H 2.147496 1.082750 2.148322 3.405875 3.869937 42 H 3.913246 3.406977 2.148860 1.084163 2.164793 43 H 3.413056 3.871190 3.380956 2.164689 1.084449 44 H 2.742015 3.991976 4.931937 4.989360 4.054723 45 H 3.462761 4.491334 5.717432 6.141308 5.436166 46 H 3.324126 3.653948 4.733631 5.438515 5.221744 47 H 4.007963 4.727078 5.638553 5.958999 5.404780 48 H 2.666615 3.192121 3.927455 4.234302 3.845797 31 32 33 34 35 31 C 0.000000 32 H 6.485878 0.000000 33 H 3.118423 4.162490 0.000000 34 H 4.435592 5.020108 4.971536 0.000000 35 H 2.833864 7.123858 4.783823 3.479599 0.000000 36 H 7.858933 8.741194 8.550646 5.223978 5.207010 37 H 9.149369 8.377537 9.278951 5.637167 6.817713 38 H 11.045745 9.127352 10.908441 7.027147 8.943018 39 H 9.445595 7.402160 9.505392 5.022506 8.084621 40 H 7.129631 6.475842 7.585938 2.757312 5.630153 41 H 3.369531 5.288570 4.240781 3.171404 4.523045 42 H 3.390734 8.002089 4.862020 6.933425 6.065335 43 H 2.136356 8.015602 4.126202 6.557514 4.577490 44 H 2.809100 5.155181 2.682101 3.643057 2.561365 45 H 4.107631 4.597734 3.789301 2.556656 3.021121 46 H 4.247831 7.419806 6.259208 2.651605 3.062893 47 H 4.427762 8.597275 6.840039 3.881778 2.513499 48 H 3.064318 7.889435 5.745003 3.746692 2.475770 36 37 38 39 40 36 H 0.000000 37 H 2.312862 0.000000 38 H 4.712841 2.457188 0.000000 39 H 6.302141 4.959648 4.305822 0.000000 40 H 4.763133 4.300683 4.958828 2.472909 0.000000 41 H 8.210927 8.808443 10.092388 7.334068 5.433689 42 H 11.095617 12.250399 13.925613 11.576167 9.491735 43 H 9.731318 11.175120 13.144404 11.548648 9.238894 44 H 6.034506 7.109552 9.064480 8.308911 6.115114 45 H 4.830501 5.527237 7.346040 6.681077 4.607086 46 H 5.808964 6.878074 8.454569 6.377234 4.041254 47 H 5.372683 6.965341 8.864406 7.543127 5.155863 48 H 6.703277 8.112589 9.924791 8.087705 5.702736 41 42 43 44 45 41 H 0.000000 42 H 4.291290 0.000000 43 H 4.953930 2.522942 0.000000 44 H 4.477062 5.989585 4.533650 0.000000 45 H 4.567108 7.200579 6.087150 1.772235 0.000000 46 H 3.494828 6.393027 6.056471 4.767275 4.408127 47 H 4.896582 6.872471 5.984039 4.909722 4.823198 48 H 3.556776 5.130747 4.542091 4.415796 4.737552 46 47 48 46 H 0.000000 47 H 1.775401 0.000000 48 H 1.774650 1.771091 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2295882 0.0722157 0.0655256 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2351441671 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-53453.chk" B after Tr= -0.000010 -0.000006 0.000009 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40649283. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 2422. Iteration 1 A*A^-1 deviation from orthogonality is 2.17D-15 for 3286 3024. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1021. Iteration 1 A^-1*A deviation from orthogonality is 1.87D-15 for 3329 1965. Error on total polarization charges = 0.00935 SCF Done: E(RAPF) = -1794.20712089 A.U. after 3 cycles NFock= 3 Conv=0.92D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000010 0.000000262 -0.000000055 2 9 0.000000325 0.000000761 0.000000533 3 9 0.000000025 0.000000691 0.000000046 4 8 -0.000000014 -0.000000018 0.000000052 5 7 0.000000249 0.000000040 0.000000399 6 7 0.000000453 -0.000000381 0.000000340 7 7 0.000000546 -0.000000202 0.000000739 8 7 -0.000000263 0.000000050 -0.000000334 9 7 -0.000000470 -0.000001646 -0.000000886 10 6 0.000000502 -0.000000330 0.000000529 11 6 0.000000592 0.000000008 0.000000656 12 6 0.000000171 -0.000000004 0.000000372 13 6 0.000000015 0.000000363 -0.000000013 14 6 -0.000000040 0.000000528 0.000000049 15 6 -0.000000206 0.000000591 -0.000000215 16 6 0.000000082 0.000000138 -0.000000135 17 6 -0.000000216 -0.000000105 -0.000000099 18 6 -0.000000195 -0.000000280 -0.000000186 19 6 -0.000000453 -0.000001364 -0.000000813 20 6 -0.000000180 -0.000000579 -0.000000261 21 6 -0.000000180 -0.000000751 -0.000000316 22 6 -0.000000090 -0.000001104 -0.000000556 23 6 -0.000000370 -0.000001115 -0.000000610 24 6 -0.000000370 -0.000000936 -0.000000501 25 6 -0.000000214 -0.000000687 -0.000000499 26 6 0.000000005 0.000000571 0.000000157 27 6 -0.000000057 0.000000554 0.000000152 28 6 0.000000060 0.000000656 0.000000332 29 6 0.000000140 0.000001004 0.000000259 30 6 0.000000180 0.000001011 0.000000443 31 6 0.000000275 0.000000663 0.000000561 32 1 0.000000468 -0.000000618 0.000000501 33 1 0.000000519 0.000000273 0.000000706 34 1 -0.000000064 -0.000000046 -0.000000105 35 1 0.000000020 0.000000593 0.000000120 36 1 -0.000000074 -0.000000200 -0.000000153 37 1 -0.000000120 -0.000000664 -0.000000286 38 1 -0.000000213 -0.000001185 -0.000000523 39 1 -0.000000457 -0.000000986 -0.000000717 40 1 -0.000000350 -0.000000467 -0.000000524 41 1 -0.000000069 0.000000346 -0.000000064 42 1 0.000000157 0.000001145 0.000000375 43 1 0.000000260 0.000001196 0.000000572 44 1 0.000000337 0.000000333 0.000000421 45 1 0.000000239 -0.000000046 0.000000306 46 1 -0.000000366 0.000000447 -0.000000354 47 1 -0.000000344 0.000000700 -0.000000284 48 1 -0.000000232 0.000000791 -0.000000130 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001646 RMS 0.000000499 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 0.000000060 Search for a local minimum. Step number 270 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 270 DE= -9.09D-13 DEPred=-7.20D-12 R= 1.26D-01 Trust test= 1.26D-01 RLast= 5.23D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 ITU= 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 ITU= -1 0 0 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 0 -1 ITU= 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 ITU= -1 0 0 -1 -1 -1 0 0 -1 0 -1 -1 -1 0 -1 0 0 0 -1 -1 Eigenvalues --- 0.00222 0.00286 0.00302 0.00402 0.00504 Eigenvalues --- 0.00813 0.00948 0.01268 0.01473 0.01637 Eigenvalues --- 0.01795 0.01929 0.02049 0.02068 0.02079 Eigenvalues --- 0.02129 0.02143 0.02154 0.02175 0.02186 Eigenvalues --- 0.02195 0.02202 0.02213 0.02229 0.02234 Eigenvalues --- 0.02255 0.02268 0.02290 0.02305 0.02413 Eigenvalues --- 0.02476 0.02502 0.03123 0.04586 0.04694 Eigenvalues --- 0.04884 0.05088 0.05497 0.05563 0.05582 Eigenvalues --- 0.05801 0.06104 0.06284 0.06627 0.07318 Eigenvalues --- 0.07400 0.08459 0.08638 0.09900 0.12600 Eigenvalues --- 0.15078 0.15507 0.15784 0.15944 0.15959 Eigenvalues --- 0.15994 0.16001 0.16002 0.16011 0.16021 Eigenvalues --- 0.16026 0.16121 0.16191 0.16967 0.18637 Eigenvalues --- 0.19119 0.19349 0.20690 0.21998 0.22062 Eigenvalues --- 0.22355 0.22818 0.23015 0.23409 0.23760 Eigenvalues --- 0.23982 0.24477 0.24678 0.24852 0.24981 Eigenvalues --- 0.25087 0.25173 0.25808 0.26404 0.26583 Eigenvalues --- 0.27226 0.28521 0.29405 0.30088 0.31096 Eigenvalues --- 0.32188 0.33623 0.34445 0.34502 0.34532 Eigenvalues --- 0.34671 0.34741 0.34816 0.34997 0.35354 Eigenvalues --- 0.35415 0.35439 0.35466 0.35496 0.35577 Eigenvalues --- 0.35686 0.35982 0.36126 0.36543 0.37110 Eigenvalues --- 0.39627 0.40892 0.41299 0.42137 0.42340 Eigenvalues --- 0.42872 0.44216 0.45320 0.45568 0.46570 Eigenvalues --- 0.46785 0.46879 0.47225 0.47366 0.47549 Eigenvalues --- 0.47935 0.48504 0.49181 0.51298 0.51475 Eigenvalues --- 0.52637 0.53756 0.54057 0.56218 0.59269 Eigenvalues --- 0.65091 0.67583 1.26679 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 270 269 268 267 266 265 264 263 262 261 RFO step: Lambda=-5.71371796D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.21648121D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002841 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28399 0.00000 0.00000 0.00000 0.00000 3.28399 R2 3.24078 0.00000 0.00000 0.00000 0.00000 3.24078 R3 2.56040 -0.00000 0.00000 -0.00000 -0.00000 2.56039 R4 2.54003 0.00000 0.00000 0.00000 0.00000 2.54003 R5 2.65202 0.00000 0.00000 0.00000 0.00000 2.65203 R6 1.84701 -0.00000 0.00000 0.00000 0.00000 1.84701 R7 2.55187 0.00000 0.00000 0.00000 0.00000 2.55187 R8 2.54375 -0.00000 0.00000 -0.00000 -0.00000 2.54375 R9 2.73198 0.00000 0.00000 0.00000 0.00000 2.73198 R10 2.49770 0.00000 0.00000 -0.00000 -0.00000 2.49770 R11 2.56659 -0.00000 0.00000 -0.00000 -0.00000 2.56659 R12 2.49785 -0.00000 0.00000 0.00000 0.00000 2.49786 R13 2.46561 -0.00000 0.00000 -0.00000 -0.00000 2.46561 R14 2.60519 0.00000 0.00000 -0.00000 -0.00000 2.60519 R15 2.19787 -0.00000 0.00000 -0.00000 -0.00000 2.19787 R16 2.04441 -0.00000 0.00000 -0.00000 -0.00000 2.04441 R17 2.04293 0.00000 0.00000 0.00000 0.00000 2.04293 R18 2.93706 -0.00000 0.00000 -0.00000 -0.00000 2.93706 R19 2.06209 0.00000 0.00000 0.00000 0.00000 2.06209 R20 2.06233 0.00000 0.00000 0.00000 0.00000 2.06233 R21 2.95973 -0.00000 0.00000 0.00000 0.00000 2.95973 R22 2.88182 -0.00000 0.00000 -0.00000 -0.00000 2.88182 R23 2.89967 -0.00000 0.00000 -0.00000 -0.00000 2.89967 R24 2.84265 -0.00000 0.00000 -0.00000 -0.00000 2.84265 R25 2.06638 0.00000 0.00000 0.00000 0.00000 2.06638 R26 2.06435 -0.00000 0.00000 -0.00000 -0.00000 2.06435 R27 2.06555 0.00000 0.00000 0.00000 0.00000 2.06555 R28 2.06492 -0.00000 0.00000 -0.00000 -0.00000 2.06492 R29 2.59246 0.00000 0.00000 -0.00000 -0.00000 2.59246 R30 2.04197 0.00000 0.00000 0.00000 0.00000 2.04197 R31 2.77702 0.00000 0.00000 0.00000 0.00000 2.77702 R32 2.70086 -0.00000 0.00000 -0.00000 -0.00000 2.70086 R33 2.65142 0.00000 0.00000 -0.00000 -0.00000 2.65142 R34 2.65026 0.00000 0.00000 0.00000 0.00000 2.65026 R35 2.61765 0.00000 0.00000 0.00000 0.00000 2.61765 R36 2.05050 0.00000 0.00000 0.00000 0.00000 2.05050 R37 2.65080 -0.00000 0.00000 -0.00000 -0.00000 2.65080 R38 2.04971 -0.00000 0.00000 -0.00000 -0.00000 2.04971 R39 2.64891 -0.00000 0.00000 -0.00000 -0.00000 2.64891 R40 2.61958 -0.00000 0.00000 -0.00000 -0.00000 2.61958 R41 2.04993 -0.00000 0.00000 -0.00000 -0.00000 2.04993 R42 2.04882 0.00000 0.00000 0.00000 0.00000 2.04882 R43 2.63789 -0.00000 0.00000 -0.00000 -0.00000 2.63789 R44 2.63943 -0.00000 0.00000 -0.00000 -0.00000 2.63943 R45 2.62049 -0.00000 0.00000 -0.00000 -0.00000 2.62049 R46 2.04610 -0.00000 0.00000 -0.00000 -0.00000 2.04610 R47 2.61997 0.00000 0.00000 0.00000 0.00000 2.61997 R48 2.62934 0.00000 0.00000 0.00000 0.00000 2.62934 R49 2.04877 0.00000 0.00000 0.00000 0.00000 2.04877 R50 2.61846 0.00000 0.00000 0.00000 0.00000 2.61846 R51 2.04931 0.00000 0.00000 0.00000 0.00000 2.04931 A1 1.56409 0.00000 0.00000 0.00000 0.00000 1.56409 A2 1.85758 0.00000 0.00000 0.00000 0.00000 1.85758 A3 1.91338 -0.00000 0.00000 -0.00000 -0.00000 1.91338 A4 2.11061 0.00000 0.00000 0.00000 0.00000 2.11061 A5 2.25878 0.00000 0.00000 0.00000 0.00000 2.25878 A6 1.78733 0.00000 0.00000 0.00000 0.00000 1.78734 A7 1.78476 0.00000 0.00000 -0.00000 -0.00000 1.78476 A8 1.96107 0.00000 0.00000 0.00000 0.00000 1.96107 A9 2.01072 -0.00000 0.00000 -0.00000 -0.00000 2.01072 A10 2.12132 0.00000 0.00000 0.00000 0.00000 2.12132 A11 2.15113 0.00000 0.00000 -0.00000 -0.00000 2.15113 A12 1.92858 0.00000 0.00000 0.00000 0.00000 1.92858 A13 2.14607 -0.00000 0.00000 -0.00000 -0.00000 2.14607 A14 2.20848 -0.00000 0.00000 -0.00000 -0.00000 2.20848 A15 1.96939 0.00000 0.00000 0.00000 0.00000 1.96939 A16 1.89858 -0.00000 0.00000 -0.00000 -0.00000 1.89858 A17 1.85784 -0.00000 0.00000 0.00000 0.00000 1.85784 A18 1.92835 -0.00000 0.00000 -0.00000 -0.00000 1.92835 A19 1.91199 -0.00000 0.00000 0.00000 0.00000 1.91199 A20 1.89515 0.00000 0.00000 0.00000 0.00000 1.89515 A21 1.91794 0.00000 0.00000 0.00000 0.00000 1.91794 A22 1.92584 0.00000 0.00000 -0.00000 -0.00000 1.92584 A23 1.87164 0.00000 0.00000 0.00000 0.00000 1.87165 A24 1.90700 -0.00000 0.00000 -0.00000 -0.00000 1.90699 A25 1.91502 -0.00000 0.00000 -0.00000 -0.00000 1.91502 A26 1.92623 0.00000 0.00000 -0.00000 -0.00000 1.92623 A27 1.94689 0.00000 0.00000 0.00000 0.00000 1.94689 A28 1.92833 -0.00000 0.00000 -0.00000 -0.00000 1.92833 A29 1.88421 -0.00000 0.00000 0.00000 0.00000 1.88421 A30 1.91082 0.00000 0.00000 0.00000 0.00000 1.91082 A31 1.90224 -0.00000 0.00000 -0.00000 -0.00000 1.90224 A32 1.89015 0.00000 0.00000 0.00000 0.00000 1.89015 A33 1.92431 0.00000 0.00000 0.00000 0.00000 1.92431 A34 1.92629 -0.00000 0.00000 -0.00000 -0.00000 1.92629 A35 1.93096 -0.00000 0.00000 -0.00000 -0.00000 1.93095 A36 1.89643 -0.00000 0.00000 0.00000 0.00000 1.89643 A37 1.89567 -0.00000 0.00000 0.00000 0.00000 1.89567 A38 1.88930 0.00000 0.00000 0.00000 0.00000 1.88930 A39 1.98177 -0.00000 0.00000 -0.00000 -0.00000 1.98177 A40 2.14274 -0.00000 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0.00000 3.14057 D85 0.00632 -0.00000 0.00000 0.00000 0.00000 0.00632 D86 3.13841 -0.00000 0.00000 -0.00000 -0.00000 3.13841 D87 -3.11651 0.00000 0.00000 0.00000 0.00000 -3.11651 D88 0.01558 0.00000 0.00000 0.00000 0.00000 0.01558 D89 3.13927 0.00000 0.00000 0.00000 0.00000 3.13927 D90 0.00104 0.00000 0.00000 0.00000 0.00000 0.00104 D91 0.00714 0.00000 0.00000 0.00000 0.00000 0.00714 D92 -3.13109 0.00000 0.00000 0.00000 0.00000 -3.13109 D93 3.14085 0.00000 0.00000 -0.00000 -0.00000 3.14085 D94 0.00279 0.00000 0.00000 0.00000 0.00000 0.00279 D95 -0.00411 0.00000 0.00000 -0.00000 -0.00000 -0.00411 D96 3.14101 0.00000 0.00000 -0.00000 -0.00000 3.14101 D97 -0.00013 -0.00000 0.00000 -0.00000 -0.00000 -0.00013 D98 -3.13335 0.00000 0.00000 -0.00000 -0.00000 -3.13335 D99 3.13792 -0.00000 0.00000 -0.00000 -0.00000 3.13792 D100 0.00470 0.00000 0.00000 -0.00000 -0.00000 0.00470 D101 -3.12829 0.00000 0.00000 -0.00000 -0.00000 -3.12829 D102 0.01275 0.00000 0.00000 -0.00000 -0.00000 0.01275 D103 0.00008 -0.00000 0.00000 -0.00000 -0.00000 0.00008 D104 3.14111 -0.00000 0.00000 -0.00000 -0.00000 3.14111 D105 -0.01083 0.00000 0.00000 0.00000 0.00000 -0.01083 D106 3.12856 -0.00000 0.00000 0.00000 0.00000 3.12856 D107 -3.13886 0.00000 0.00000 0.00000 0.00000 -3.13885 D108 0.00054 0.00000 0.00000 0.00000 0.00000 0.00054 D109 3.14109 -0.00000 0.00000 0.00000 0.00000 3.14109 D110 -0.00063 -0.00000 0.00000 0.00000 0.00000 -0.00063 D111 0.00006 0.00000 0.00000 -0.00000 -0.00000 0.00006 D112 3.14153 0.00000 0.00000 -0.00000 -0.00000 3.14153 D113 -3.14116 0.00000 0.00000 0.00000 0.00000 -3.14116 D114 0.00016 0.00000 0.00000 0.00000 0.00000 0.00016 D115 0.00055 0.00000 0.00000 0.00000 0.00000 0.00055 D116 -3.14131 0.00000 0.00000 0.00000 0.00000 -3.14131 D117 0.00006 -0.00000 0.00000 -0.00000 -0.00000 0.00006 D118 -3.14080 -0.00000 0.00000 -0.00000 -0.00000 -3.14080 D119 -3.14126 0.00000 0.00000 -0.00000 -0.00000 -3.14126 D120 0.00106 0.00000 0.00000 -0.00000 -0.00000 0.00106 D121 3.13882 -0.00000 0.00000 -0.00000 -0.00000 3.13882 D122 -0.00061 -0.00000 0.00000 -0.00000 -0.00000 -0.00061 D123 -0.00349 -0.00000 0.00000 -0.00000 -0.00000 -0.00349 D124 3.14026 -0.00000 0.00000 -0.00000 -0.00000 3.14026 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000183 0.000006 NO RMS Displacement 0.000028 0.000004 NO Predicted change in Energy=-1.646501D-11 Optimization stopped. -- Number of steps exceeded, NStep= 270 -- Flag reset to prevent archiving. ---------------------------- ! Non-Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,16) 1.7378 -DE/DX = 0.0 ! ! R2 R(1,17) 1.7149 -DE/DX = 0.0 ! ! R3 R(2,31) 1.3549 -DE/DX = 0.0 ! ! R4 R(3,28) 1.3441 -DE/DX = 0.0 ! ! R5 R(4,13) 1.4034 -DE/DX = 0.0 ! ! R6 R(4,34) 0.9774 -DE/DX = 0.0 ! ! R7 R(5,6) 1.3504 -DE/DX = 0.0 ! ! R8 R(5,11) 1.3461 -DE/DX = 0.0 ! ! R9 R(5,12) 1.4457 -DE/DX = 0.0 ! ! R10 R(6,10) 1.3217 -DE/DX = 0.0 ! ! R11 R(7,10) 1.3582 -DE/DX = 0.0 ! ! R12 R(7,11) 1.3218 -DE/DX = 0.0 ! ! R13 R(8,16) 1.3047 -DE/DX = 0.0 ! ! R14 R(8,18) 1.3786 -DE/DX = 0.0 ! ! R15 R(9,19) 1.1631 -DE/DX = 0.0 ! ! R16 R(10,32) 1.0819 -DE/DX = 0.0 ! ! R17 R(11,33) 1.0811 -DE/DX = 0.0 ! ! R18 R(12,13) 1.5542 -DE/DX = 0.0 ! ! R19 R(12,44) 1.0912 -DE/DX = 0.0 ! ! R20 R(12,45) 1.0913 -DE/DX = 0.0 ! ! R21 R(13,14) 1.5662 -DE/DX = 0.0 ! ! R22 R(13,26) 1.525 -DE/DX = 0.0 ! ! R23 R(14,15) 1.5344 -DE/DX = 0.0 ! ! R24 R(14,16) 1.5043 -DE/DX = 0.0 ! ! R25 R(14,35) 1.0935 -DE/DX = 0.0 ! ! R26 R(15,46) 1.0924 -DE/DX = 0.0 ! ! R27 R(15,47) 1.093 -DE/DX = 0.0 ! ! R28 R(15,48) 1.0927 -DE/DX = 0.0 ! ! R29 R(17,18) 1.3719 -DE/DX = 0.0 ! ! R30 R(17,36) 1.0806 -DE/DX = 0.0 ! ! R31 R(18,20) 1.4695 -DE/DX = 0.0 ! ! R32 R(19,23) 1.4292 -DE/DX = 0.0 ! ! R33 R(20,21) 1.4031 -DE/DX = 0.0 ! ! R34 R(20,25) 1.4025 -DE/DX = 0.0 ! ! R35 R(21,22) 1.3852 -DE/DX = 0.0 ! ! R36 R(21,37) 1.0851 -DE/DX = 0.0 ! ! R37 R(22,23) 1.4027 -DE/DX = 0.0 ! ! R38 R(22,38) 1.0847 -DE/DX = 0.0 ! ! R39 R(23,24) 1.4017 -DE/DX = 0.0 ! ! R40 R(24,25) 1.3862 -DE/DX = 0.0 ! ! R41 R(24,39) 1.0848 -DE/DX = 0.0 ! ! R42 R(25,40) 1.0842 -DE/DX = 0.0 ! ! R43 R(26,27) 1.3959 -DE/DX = 0.0 ! ! R44 R(26,31) 1.3967 -DE/DX = 0.0 ! ! R45 R(27,28) 1.3867 -DE/DX = 0.0 ! ! R46 R(27,41) 1.0827 -DE/DX = 0.0 ! ! R47 R(28,29) 1.3864 -DE/DX = 0.0 ! ! R48 R(29,30) 1.3914 -DE/DX = 0.0 ! ! R49 R(29,42) 1.0842 -DE/DX = 0.0 ! ! R50 R(30,31) 1.3856 -DE/DX = 0.0 ! ! R51 R(30,43) 1.0844 -DE/DX = 0.0 ! ! A1 A(16,1,17) 89.6157 -DE/DX = 0.0 ! ! A2 A(13,4,34) 106.4313 -DE/DX = 0.0 ! ! A3 A(6,5,11) 109.6287 -DE/DX = 0.0 ! ! A4 A(6,5,12) 120.9289 -DE/DX = 0.0 ! ! A5 A(11,5,12) 129.4184 -DE/DX = 0.0 ! ! A6 A(5,6,10) 102.4068 -DE/DX = 0.0 ! ! A7 A(10,7,11) 102.2594 -DE/DX = 0.0 ! ! A8 A(16,8,18) 112.3608 -DE/DX = 0.0 ! ! A9 A(6,10,7) 115.2055 -DE/DX = 0.0 ! ! A10 A(6,10,32) 121.5425 -DE/DX = 0.0 ! ! A11 A(7,10,32) 123.2505 -DE/DX = 0.0 ! ! A12 A(5,11,7) 110.4994 -DE/DX = 0.0 ! ! A13 A(5,11,33) 122.9609 -DE/DX = 0.0 ! ! A14 A(7,11,33) 126.5366 -DE/DX = 0.0 ! ! A15 A(5,12,13) 112.8379 -DE/DX = 0.0 ! ! A16 A(5,12,44) 108.7807 -DE/DX = 0.0 ! ! A17 A(5,12,45) 106.4463 -DE/DX = 0.0 ! ! A18 A(13,12,44) 110.4861 -DE/DX = 0.0 ! ! A19 A(13,12,45) 109.549 -DE/DX = 0.0 ! ! A20 A(44,12,45) 108.5843 -DE/DX = 0.0 ! ! A21 A(4,13,12) 109.8897 -DE/DX = 0.0 ! ! A22 A(4,13,14) 110.3424 -DE/DX = 0.0 ! ! A23 A(4,13,26) 107.2374 -DE/DX = 0.0 ! ! A24 A(12,13,14) 109.2627 -DE/DX = 0.0 ! ! A25 A(12,13,26) 109.7224 -DE/DX = 0.0 ! ! A26 A(14,13,26) 110.3646 -DE/DX = 0.0 ! ! A27 A(13,14,15) 111.5484 -DE/DX = 0.0 ! ! A28 A(13,14,16) 110.4849 -DE/DX = 0.0 ! ! A29 A(13,14,35) 107.9574 -DE/DX = 0.0 ! ! A30 A(15,14,16) 109.482 -DE/DX = 0.0 ! ! A31 A(15,14,35) 108.9901 -DE/DX = 0.0 ! ! A32 A(16,14,35) 108.2979 -DE/DX = 0.0 ! ! A33 A(14,15,46) 110.2547 -DE/DX = 0.0 ! ! A34 A(14,15,47) 110.3684 -DE/DX = 0.0 ! ! A35 A(14,15,48) 110.6356 -DE/DX = 0.0 ! ! A36 A(46,15,47) 108.6572 -DE/DX = 0.0 ! ! A37 A(46,15,48) 108.6139 -DE/DX = 0.0 ! ! A38 A(47,15,48) 108.2486 -DE/DX = 0.0 ! ! A39 A(1,16,8) 113.5469 -DE/DX = 0.0 ! ! A40 A(1,16,14) 122.7699 -DE/DX = 0.0 ! ! A41 A(8,16,14) 123.6659 -DE/DX = 0.0 ! ! A42 A(1,17,18) 110.4787 -DE/DX = 0.0 ! ! A43 A(1,17,36) 120.6593 -DE/DX = 0.0 ! ! A44 A(18,17,36) 128.8464 -DE/DX = 0.0 ! ! A45 A(8,18,17) 113.9927 -DE/DX = 0.0 ! ! A46 A(8,18,20) 119.6682 -DE/DX = 0.0 ! ! A47 A(17,18,20) 126.3333 -DE/DX = 0.0 ! ! A48 A(18,20,21) 121.208 -DE/DX = 0.0 ! ! A49 A(18,20,25) 119.9457 -DE/DX = 0.0 ! ! A50 A(21,20,25) 118.8462 -DE/DX = 0.0 ! ! A51 A(20,21,22) 120.835 -DE/DX = 0.0 ! ! A52 A(20,21,37) 120.2333 -DE/DX = 0.0 ! ! A53 A(22,21,37) 118.9229 -DE/DX = 0.0 ! ! A54 A(21,22,23) 119.7841 -DE/DX = 0.0 ! ! A55 A(21,22,38) 120.2931 -DE/DX = 0.0 ! ! A56 A(23,22,38) 119.9206 -DE/DX = 0.0 ! ! A57 A(19,23,22) 119.9871 -DE/DX = 0.0 ! ! A58 A(19,23,24) 120.0903 -DE/DX = 0.0 ! ! A59 A(22,23,24) 119.9224 -DE/DX = 0.0 ! ! A60 A(23,24,25) 119.7808 -DE/DX = 0.0 ! ! A61 A(23,24,39) 119.9218 -DE/DX = 0.0 ! ! A62 A(25,24,39) 120.2971 -DE/DX = 0.0 ! ! A63 A(20,25,24) 120.829 -DE/DX = 0.0 ! ! A64 A(20,25,40) 119.332 -DE/DX = 0.0 ! ! A65 A(24,25,40) 119.8374 -DE/DX = 0.0 ! ! A66 A(13,26,27) 120.3076 -DE/DX = 0.0 ! ! A67 A(13,26,31) 122.7 -DE/DX = 0.0 ! ! A68 A(27,26,31) 116.9879 -DE/DX = 0.0 ! ! A69 A(26,27,28) 120.0402 -DE/DX = 0.0 ! ! A70 A(26,27,41) 119.5503 -DE/DX = 0.0 ! ! A71 A(28,27,41) 120.4095 -DE/DX = 0.0 ! ! A72 A(3,28,27) 118.6097 -DE/DX = 0.0 ! ! A73 A(3,28,29) 118.9592 -DE/DX = 0.0 ! ! A74 A(27,28,29) 122.431 -DE/DX = 0.0 ! ! A75 A(28,29,30) 118.1586 -DE/DX = 0.0 ! ! A76 A(28,29,42) 120.3725 -DE/DX = 0.0 ! ! A77 A(30,29,42) 121.4689 -DE/DX = 0.0 ! ! A78 A(29,30,31) 119.3236 -DE/DX = 0.0 ! ! A79 A(29,30,43) 121.4358 -DE/DX = 0.0 ! ! A80 A(31,30,43) 119.2406 -DE/DX = 0.0 ! ! A81 A(2,31,26) 119.3666 -DE/DX = 0.0 ! ! A82 A(2,31,30) 117.5746 -DE/DX = 0.0 ! ! A83 A(26,31,30) 123.0587 -DE/DX = 0.0 ! ! A84 L(9,19,23,38,-1) 179.9677 -DE/DX = 0.0 ! ! A85 L(9,19,23,38,-2) 180.0491 -DE/DX = 0.0 ! ! D1 D(17,1,16,8) 0.0468 -DE/DX = 0.0 ! ! D2 D(17,1,16,14) 178.5833 -DE/DX = 0.0 ! ! D3 D(16,1,17,18) 0.3875 -DE/DX = 0.0 ! ! D4 D(16,1,17,36) -178.2963 -DE/DX = 0.0 ! ! D5 D(34,4,13,12) 72.7958 -DE/DX = 0.0 ! ! D6 D(34,4,13,14) -47.7548 -DE/DX = 0.0 ! ! D7 D(34,4,13,26) -167.995 -DE/DX = 0.0 ! ! D8 D(11,5,6,10) 0.1069 -DE/DX = 0.0 ! ! D9 D(12,5,6,10) 178.4867 -DE/DX = 0.0 ! ! D10 D(6,5,11,7) -0.1635 -DE/DX = 0.0 ! ! D11 D(6,5,11,33) -179.556 -DE/DX = 0.0 ! ! D12 D(12,5,11,7) -178.3643 -DE/DX = 0.0 ! ! D13 D(12,5,11,33) 2.2431 -DE/DX = 0.0 ! ! D14 D(6,5,12,13) -89.577 -DE/DX = 0.0 ! ! D15 D(6,5,12,44) 147.4451 -DE/DX = 0.0 ! ! D16 D(6,5,12,45) 30.6139 -DE/DX = 0.0 ! ! D17 D(11,5,12,13) 88.4475 -DE/DX = 0.0 ! ! D18 D(11,5,12,44) -34.5304 -DE/DX = 0.0 ! ! D19 D(11,5,12,45) -151.3617 -DE/DX = 0.0 ! ! D20 D(5,6,10,7) -0.0198 -DE/DX = 0.0 ! ! D21 D(5,6,10,32) 179.5463 -DE/DX = 0.0 ! ! D22 D(11,7,10,6) -0.0739 -DE/DX = 0.0 ! ! D23 D(11,7,10,32) -179.6316 -DE/DX = 0.0 ! ! D24 D(10,7,11,5) 0.139 -DE/DX = 0.0 ! ! D25 D(10,7,11,33) 179.5046 -DE/DX = 0.0 ! ! D26 D(18,8,16,1) -0.4708 -DE/DX = 0.0 ! ! D27 D(18,8,16,14) -178.9922 -DE/DX = 0.0 ! ! D28 D(16,8,18,17) 0.7878 -DE/DX = 0.0 ! ! D29 D(16,8,18,20) 179.9722 -DE/DX = 0.0 ! ! D30 D(5,12,13,4) 52.7732 -DE/DX = 0.0 ! ! D31 D(5,12,13,14) 173.9741 -DE/DX = 0.0 ! ! D32 D(5,12,13,26) -64.9025 -DE/DX = 0.0 ! ! D33 D(44,12,13,4) 174.7961 -DE/DX = 0.0 ! ! D34 D(44,12,13,14) -64.003 -DE/DX = 0.0 ! ! D35 D(44,12,13,26) 57.1204 -DE/DX = 0.0 ! ! D36 D(45,12,13,4) -65.6206 -DE/DX = 0.0 ! ! D37 D(45,12,13,14) 55.5802 -DE/DX = 0.0 ! ! D38 D(45,12,13,26) 176.7036 -DE/DX = 0.0 ! ! D39 D(4,13,14,15) -60.4404 -DE/DX = 0.0 ! ! D40 D(4,13,14,16) 61.5854 -DE/DX = 0.0 ! ! D41 D(4,13,14,35) 179.8401 -DE/DX = 0.0 ! ! D42 D(12,13,14,15) 178.634 -DE/DX = 0.0 ! ! D43 D(12,13,14,16) -59.3402 -DE/DX = 0.0 ! ! D44 D(12,13,14,35) 58.9145 -DE/DX = 0.0 ! ! D45 D(26,13,14,15) 57.9016 -DE/DX = 0.0 ! ! D46 D(26,13,14,16) 179.9275 -DE/DX = 0.0 ! ! D47 D(26,13,14,35) -61.8179 -DE/DX = 0.0 ! ! D48 D(4,13,26,27) -0.7156 -DE/DX = 0.0 ! ! D49 D(4,13,26,31) -179.9131 -DE/DX = 0.0 ! ! D50 D(12,13,26,27) 118.6011 -DE/DX = 0.0 ! ! D51 D(12,13,26,31) -60.5964 -DE/DX = 0.0 ! ! D52 D(14,13,26,27) -120.9417 -DE/DX = 0.0 ! ! D53 D(14,13,26,31) 59.8608 -DE/DX = 0.0 ! ! D54 D(13,14,15,46) 57.7071 -DE/DX = 0.0 ! ! D55 D(13,14,15,47) 177.7558 -DE/DX = 0.0 ! ! D56 D(13,14,15,48) -62.4595 -DE/DX = 0.0 ! ! D57 D(16,14,15,46) -64.8953 -DE/DX = 0.0 ! ! D58 D(16,14,15,47) 55.1534 -DE/DX = 0.0 ! ! D59 D(16,14,15,48) 174.938 -DE/DX = 0.0 ! ! D60 D(35,14,15,46) 176.8146 -DE/DX = 0.0 ! ! D61 D(35,14,15,47) -63.1366 -DE/DX = 0.0 ! ! D62 D(35,14,15,48) 56.648 -DE/DX = 0.0 ! ! D63 D(13,14,16,1) 135.3195 -DE/DX = 0.0 ! ! D64 D(13,14,16,8) -46.2926 -DE/DX = 0.0 ! ! D65 D(15,14,16,1) -101.4469 -DE/DX = 0.0 ! ! D66 D(15,14,16,8) 76.9411 -DE/DX = 0.0 ! ! D67 D(35,14,16,1) 17.2732 -DE/DX = 0.0 ! ! D68 D(35,14,16,8) -164.3389 -DE/DX = 0.0 ! ! D69 D(1,17,18,8) -0.7369 -DE/DX = 0.0 ! ! D70 D(1,17,18,20) -179.8572 -DE/DX = 0.0 ! ! D71 D(36,17,18,8) 177.8093 -DE/DX = 0.0 ! ! D72 D(36,17,18,20) -1.3109 -DE/DX = 0.0 ! ! D73 D(8,18,20,21) 164.3874 -DE/DX = 0.0 ! ! D74 D(8,18,20,25) -15.6955 -DE/DX = 0.0 ! ! D75 D(17,18,20,21) -16.5376 -DE/DX = 0.0 ! ! D76 D(17,18,20,25) 163.3795 -DE/DX = 0.0 ! ! D77 D(18,20,21,22) 179.3197 -DE/DX = 0.0 ! ! D78 D(18,20,21,37) -1.7693 -DE/DX = 0.0 ! ! D79 D(25,20,21,22) -0.5982 -DE/DX = 0.0 ! ! D80 D(25,20,21,37) 178.3127 -DE/DX = 0.0 ! ! D81 D(18,20,25,24) -179.4998 -DE/DX = 0.0 ! ! D82 D(18,20,25,40) 0.0226 -DE/DX = 0.0 ! ! D83 D(21,20,25,24) 0.4192 -DE/DX = 0.0 ! ! D84 D(21,20,25,40) 179.9416 -DE/DX = 0.0 ! ! D85 D(20,21,22,23) 0.3622 -DE/DX = 0.0 ! ! D86 D(20,21,22,38) 179.8177 -DE/DX = 0.0 ! ! D87 D(37,21,22,23) -178.5628 -DE/DX = 0.0 ! ! D88 D(37,21,22,38) 0.8927 -DE/DX = 0.0 ! ! D89 D(21,22,23,19) 179.8667 -DE/DX = 0.0 ! ! D90 D(21,22,23,24) 0.0596 -DE/DX = 0.0 ! ! D91 D(38,22,23,19) 0.4091 -DE/DX = 0.0 ! ! D92 D(38,22,23,24) -179.398 -DE/DX = 0.0 ! ! D93 D(19,23,24,25) 179.9574 -DE/DX = 0.0 ! ! D94 D(19,23,24,39) 0.1596 -DE/DX = 0.0 ! ! D95 D(22,23,24,25) -0.2358 -DE/DX = 0.0 ! ! D96 D(22,23,24,39) 179.9665 -DE/DX = 0.0 ! ! D97 D(23,24,25,20) -0.0076 -DE/DX = 0.0 ! ! D98 D(23,24,25,40) -179.5275 -DE/DX = 0.0 ! ! D99 D(39,24,25,20) 179.7894 -DE/DX = 0.0 ! ! D100 D(39,24,25,40) 0.2695 -DE/DX = 0.0 ! ! D101 D(13,26,27,28) -179.2376 -DE/DX = 0.0 ! ! D102 D(13,26,27,41) 0.7304 -DE/DX = 0.0 ! ! D103 D(31,26,27,28) 0.0046 -DE/DX = 0.0 ! ! D104 D(31,26,27,41) 179.9725 -DE/DX = 0.0 ! ! D105 D(13,26,31,2) -0.6206 -DE/DX = 0.0 ! ! D106 D(13,26,31,30) 179.2532 -DE/DX = 0.0 ! ! D107 D(27,26,31,2) -179.8431 -DE/DX = 0.0 ! ! D108 D(27,26,31,30) 0.0307 -DE/DX = 0.0 ! ! D109 D(26,27,28,3) 179.971 -DE/DX = 0.0 ! ! D110 D(26,27,28,29) -0.036 -DE/DX = 0.0 ! ! D111 D(41,27,28,3) 0.0033 -DE/DX = 0.0 ! ! D112 D(41,27,28,29) 179.9963 -DE/DX = 0.0 ! ! D113 D(3,28,29,30) -179.9754 -DE/DX = 0.0 ! ! D114 D(3,28,29,42) 0.0093 -DE/DX = 0.0 ! ! D115 D(27,28,29,30) 0.0317 -DE/DX = 0.0 ! ! D116 D(27,28,29,42) -179.9837 -DE/DX = 0.0 ! ! D117 D(28,29,30,31) 0.0034 -DE/DX = 0.0 ! ! D118 D(28,29,30,43) -179.9546 -DE/DX = 0.0 ! ! D119 D(42,29,30,31) -179.9811 -DE/DX = 0.0 ! ! D120 D(42,29,30,43) 0.061 -DE/DX = 0.0 ! ! D121 D(29,30,31,2) 179.8409 -DE/DX = 0.0 ! ! D122 D(29,30,31,26) -0.0351 -DE/DX = 0.0 ! ! D123 D(43,30,31,2) -0.2002 -DE/DX = 0.0 ! ! D124 D(43,30,31,26) 179.9238 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965008 7.977803 6.696179 2 9 0 -2.000554 10.814039 2.790447 3 9 0 2.384588 9.355869 -0.047433 4 8 0 1.084284 8.430106 4.473323 5 7 0 1.112238 11.209729 5.093614 6 7 0 2.117115 10.937273 5.953585 7 7 0 2.694606 12.634664 4.573015 8 7 0 -0.488045 7.380432 6.491700 9 7 0 3.764727 4.202475 11.976114 10 6 0 3.038861 11.816492 5.600994 11 6 0 1.474423 12.219242 4.280175 12 6 0 -0.110565 10.438700 5.111384 13 6 0 -0.053999 9.196426 4.179094 14 6 0 -1.351654 8.342119 4.377333 15 6 0 -1.365911 7.116381 3.454369 16 6 0 -1.473553 7.894172 5.808173 17 6 0 -2.183213 7.277916 8.052646 18 6 0 -0.863216 7.031635 7.771603 19 6 0 2.980870 4.684910 11.265099 20 6 0 0.124510 6.436285 8.682369 21 6 0 -0.109851 6.366547 10.063972 22 6 0 0.820453 5.791089 10.913778 23 6 0 2.016713 5.277025 10.391877 24 6 0 2.266437 5.348611 9.014414 25 6 0 1.326453 5.923454 8.173225 26 6 0 0.067772 9.647529 2.727445 27 6 0 1.184454 9.289980 1.969984 28 6 0 1.297010 9.716445 0.655298 29 6 0 0.330565 10.498858 0.042114 30 6 0 -0.788110 10.862856 0.785097 31 6 0 -0.898399 10.436321 2.098822 32 1 0 3.991823 11.872380 6.110064 33 1 0 0.826383 12.616671 3.511536 34 1 0 0.907644 7.989445 5.327672 35 1 0 -2.211413 8.975233 4.141370 36 1 0 -2.733407 7.070018 8.959111 37 1 0 -1.019851 6.780925 10.485375 38 1 0 0.631553 5.744489 11.980848 39 1 0 3.191781 4.951559 8.610892 40 1 0 1.515276 5.972387 7.106725 41 1 0 1.959303 8.679496 2.416376 42 1 0 0.452553 10.813418 -0.988216 43 1 0 -1.576566 11.472914 0.358253 44 1 0 -0.940307 11.089426 4.830623 45 1 0 -0.256492 10.114575 6.143208 46 1 0 -0.483930 6.497378 3.634076 47 1 0 -2.259257 6.513445 3.636411 48 1 0 -1.368452 7.423872 2.405821 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.922311 0.000000 3 F 8.717427 5.423033 0.000000 4 O 4.641383 4.246343 4.794274 0.000000 5 N 5.444033 3.892380 5.611241 2.848130 0.000000 6 N 5.927721 5.193826 6.211649 3.089304 1.350393 7 N 7.630558 5.341980 5.674077 4.503486 2.192111 8 N 2.556170 5.270352 7.410441 2.765481 4.379391 9 N 9.349874 12.701485 13.154008 9.019396 10.173795 10 C 7.209813 5.856602 6.195762 4.069352 2.082660 11 C 6.598138 4.033529 5.268349 3.814062 1.346097 12 C 4.088451 3.016569 5.831956 2.422651 1.445700 13 C 4.036673 2.886882 4.882178 1.403391 2.499969 14 C 2.848277 3.008266 5.879264 2.439416 3.847988 15 C 3.715977 3.810018 5.598587 2.961013 5.058047 16 C 1.737810 4.232023 7.163095 2.934550 4.264953 17 C 1.714949 6.342576 9.528587 4.981529 5.922417 18 C 2.543481 6.357046 8.779956 4.077638 5.341396 19 C 8.189727 11.584495 12.253440 7.984470 9.173455 20 C 3.983259 7.641687 9.478469 4.755267 6.053144 21 C 4.700010 8.732646 10.835072 6.077795 7.046586 22 C 6.074502 9.958746 11.631953 6.965162 7.957457 23 C 6.765347 10.226372 11.213897 6.770571 8.005413 24 C 6.297212 9.317504 9.909044 5.613787 7.145457 25 C 4.981832 7.997568 8.971084 4.475626 6.121650 26 C 5.266554 2.375434 3.626658 2.358708 3.021610 27 C 6.424699 3.624940 2.348326 2.648796 3.667112 28 C 7.594729 4.078909 1.344125 4.034505 4.686436 29 C 7.841754 3.617567 2.352329 4.948074 5.160814 30 C 6.928442 2.343892 3.609727 4.798660 4.721753 31 C 5.608108 1.354903 4.068389 3.687030 3.689119 32 H 7.994295 6.931704 6.843303 4.793950 3.124786 33 H 6.784961 3.429435 5.072188 4.303356 2.136391 34 H 4.107356 4.782621 5.739359 0.977393 3.235255 35 H 2.844261 2.291432 6.230103 3.356929 4.116600 36 H 2.449199 7.253081 10.608338 6.045404 6.846040 37 H 4.424269 8.742980 11.364884 6.579662 7.295971 38 H 6.771312 10.820896 12.680486 7.986265 8.805333 39 H 7.122523 9.757387 9.747621 5.801838 7.473985 40 H 4.925767 7.377866 7.961510 3.627802 5.625372 41 H 6.561853 4.514052 2.590116 2.249196 3.779841 42 H 8.875267 4.505112 2.596590 5.992300 6.130326 43 H 7.369727 2.555279 4.509679 5.768241 5.451842 44 H 4.154745 2.315660 6.152689 3.361341 2.072819 45 H 3.493942 3.843437 6.773107 2.724635 2.043143 46 H 4.209973 4.652464 5.472923 2.626608 5.185003 47 H 3.464766 4.390637 6.573841 3.943764 5.962005 48 H 4.611182 3.469974 4.882251 3.361991 5.264101 6 7 8 9 10 6 N 0.000000 7 N 2.262876 0.000000 8 N 4.441570 6.435649 0.000000 9 N 9.183843 11.271772 7.633104 0.000000 10 C 1.321727 1.358182 5.736816 9.957021 0.000000 11 C 2.203814 1.321808 5.670645 11.346432 2.086681 12 C 2.433194 3.602927 3.376503 10.051512 3.472307 13 C 3.300470 4.419444 2.972269 10.015774 4.295618 14 C 4.609962 5.902242 2.478147 10.052635 5.731076 15 C 5.742540 6.941946 3.172657 10.365058 6.789776 16 C 4.708981 6.432062 1.304747 8.894476 5.982424 17 C 6.024099 8.037145 2.306654 7.760794 7.340253 18 C 5.238470 7.367700 1.378609 6.862938 6.544662 19 C 8.249260 10.395409 6.487260 1.163064 9.107409 20 C 5.628111 7.868424 2.462858 5.393499 6.850908 21 C 6.538057 8.792319 3.732575 4.832375 7.715857 22 C 7.264163 9.515895 4.877802 3.510128 8.333816 23 C 7.193533 9.404974 5.090139 2.592299 8.170799 24 C 6.373705 8.543765 4.252006 3.511433 7.354016 25 C 5.539885 7.737809 2.871013 4.834140 6.654067 26 C 4.033760 4.385129 4.429253 11.351386 4.667874 27 C 4.410499 4.499249 5.185513 11.517949 4.796491 28 C 5.498621 5.081120 6.535057 12.831771 5.648376 29 C 6.191079 5.538901 7.210539 13.923299 6.322356 30 C 5.929514 5.442144 6.691983 13.795936 6.224789 31 C 4.919703 4.885083 5.366957 12.576426 5.447211 32 H 2.100819 2.150900 6.355507 9.658651 1.081856 33 H 3.232641 2.148794 6.166628 12.291526 3.146614 34 H 3.247195 5.033965 1.916718 8.167364 4.388972 35 H 5.086244 6.135697 3.322264 10.948821 6.145619 36 H 6.893215 8.925607 3.350540 7.716919 8.192987 37 H 6.903109 9.111501 4.073287 5.635857 8.104767 38 H 8.093194 10.325051 5.836142 3.492078 9.130546 39 H 6.636638 8.693776 4.891986 3.494869 7.497345 40 H 5.132449 7.224710 2.524707 5.648324 6.224315 41 H 4.199322 4.564550 4.928017 10.709428 4.598693 42 H 7.139657 6.266661 8.283675 14.924775 7.149325 43 H 6.725915 6.112021 7.453353 14.709296 6.993323 44 H 3.260679 3.958120 4.089053 10.982963 4.117752 45 H 2.519286 4.186328 2.765972 9.227454 3.748316 46 H 5.644309 6.975026 2.990956 9.638841 6.676211 47 H 6.640194 7.930152 3.470091 10.544174 7.749319 48 H 6.089317 6.953957 4.179882 11.327728 6.994902 11 12 13 14 15 11 C 0.000000 12 C 2.524565 0.000000 13 C 3.388763 1.554224 0.000000 14 C 4.798775 2.544560 1.566221 0.000000 15 C 5.898190 3.919107 2.563772 1.534438 0.000000 16 C 5.452666 2.969490 2.522875 1.504267 2.481318 17 C 7.212943 4.789305 4.818572 3.915603 4.673139 18 C 6.675769 4.387635 4.271683 3.671104 4.347228 19 C 10.383867 8.973922 8.931723 8.921169 9.263588 20 C 7.392170 5.369034 5.284859 4.934025 5.478674 21 C 8.379515 6.411751 6.530170 6.146773 6.769548 22 C 9.260320 7.492320 7.597168 7.345129 7.885389 23 C 9.265061 7.684517 7.632053 7.544232 7.934380 24 C 8.381281 6.840526 6.600790 6.599560 6.872631 25 C 7.403694 5.641572 5.345192 5.237461 5.562329 26 C 3.317129 2.518118 1.524994 2.537912 2.998430 27 C 3.741877 3.586785 2.534301 3.622929 3.665010 28 C 4.408538 4.728596 3.809564 4.770507 4.656853 29 C 4.714796 5.088784 4.354173 5.125965 5.095358 30 C 4.378859 4.399515 3.851639 4.424461 4.636264 31 C 3.683395 3.113876 2.564738 3.127737 3.616363 32 H 3.131471 4.458967 5.220925 6.634595 7.640521 33 H 1.081069 2.860235 3.594270 4.874961 5.921369 34 H 4.394278 2.661275 1.923745 2.476278 3.072549 35 H 4.912051 2.737923 2.169051 1.093480 2.154571 36 H 8.130977 5.747375 5.877874 4.951785 5.672246 37 H 8.619815 6.563985 6.821781 6.313129 7.047505 38 H 10.096198 8.353196 8.558809 8.276124 8.864129 39 H 8.632709 7.297998 6.942250 7.075431 7.214482 40 H 6.856694 5.154871 4.629047 4.613513 4.790581 41 H 4.029722 3.826516 2.725395 3.862850 3.818090 42 H 5.547658 6.136990 5.438046 6.176698 6.058998 43 H 5.024642 5.080455 4.701003 5.099556 5.348803 44 H 2.722205 1.091211 2.189402 2.814671 4.226144 45 H 3.300998 1.091336 2.177555 2.731171 4.177300 46 H 6.082132 4.225620 2.786888 2.169895 1.092406 47 H 6.849155 4.711693 3.515118 2.171810 1.093040 48 H 5.881388 4.241644 2.830941 2.174930 1.092708 16 17 18 19 20 16 C 0.000000 17 C 2.433321 0.000000 18 C 2.229695 1.371871 0.000000 19 C 7.740755 6.611451 5.699880 0.000000 20 C 3.597256 2.535839 1.469537 4.230437 0.000000 21 C 4.722832 3.029002 2.502969 3.717952 1.403073 22 C 5.979350 4.406669 3.774514 2.452440 2.424829 23 C 6.327856 5.207201 4.270654 1.429236 2.801202 24 C 5.545033 4.944350 3.764555 2.452855 2.425106 25 C 4.161398 3.763889 2.486768 3.718974 1.402459 26 C 3.865337 6.248181 5.757879 10.295885 6.765828 27 C 4.872881 7.237980 6.553767 10.527722 7.370426 28 C 6.127709 8.531069 7.906742 11.862529 8.750319 29 C 6.579261 8.992340 8.555218 12.914391 9.549921 30 C 5.874879 8.222857 7.968385 12.735881 9.099138 31 C 4.533499 6.861071 6.616160 11.495569 7.771083 32 H 6.766654 7.938122 7.054426 8.902591 7.150105 33 H 5.732908 7.627690 7.224648 11.299220 8.088715 34 H 2.431061 4.181525 3.166408 7.104312 3.778836 35 H 2.119283 4.263773 4.332874 9.803784 5.702935 36 H 3.492116 1.080562 2.215685 6.607516 2.940390 37 H 4.829222 2.742003 2.729826 4.583341 2.163138 38 H 6.866915 5.070017 4.648529 2.674751 3.408171 39 H 6.187048 5.883378 4.634019 2.675892 3.408471 40 H 3.783199 4.034599 2.687247 4.593216 2.152228 41 H 4.889327 7.133891 6.273796 9.762183 6.903705 42 H 7.643480 10.059037 9.631592 13.931788 10.620129 43 H 6.520708 8.784630 8.671308 13.631086 9.876853 44 H 3.383726 5.143331 5.012082 9.889182 6.133637 45 H 2.554148 3.924899 3.538968 8.136063 4.485791 46 H 2.767144 4.797975 4.189083 8.574519 5.085194 47 H 2.690778 4.482559 4.395141 9.433946 5.581218 48 H 3.436310 5.707169 5.403770 10.242330 6.526816 21 22 23 24 25 21 C 0.000000 22 C 1.385203 0.000000 23 C 2.411816 1.402741 0.000000 24 C 2.790073 2.427806 1.401745 0.000000 25 C 2.415414 2.790016 2.411793 1.386223 0.000000 26 C 8.038720 9.080457 9.035662 7.927219 6.716363 27 C 8.702547 9.610733 9.366148 8.144266 7.059310 28 C 10.085842 10.994177 10.725082 9.481170 8.420622 29 C 10.849313 11.857325 11.714445 10.524962 9.383021 30 C 10.333167 11.441174 11.461185 10.366234 9.135289 31 C 8.979337 10.111187 10.192693 9.150213 7.887605 32 H 7.922834 8.373491 8.107631 7.346548 6.837437 33 H 9.103570 10.068852 10.130467 9.229307 8.171937 34 H 5.108975 6.003744 5.850933 4.734172 3.541312 35 H 6.804338 8.074435 8.403727 7.546528 6.171362 36 H 2.932342 4.252799 5.275536 5.288169 4.291234 37 H 1.085076 2.133078 3.389864 3.874911 3.403885 38 H 2.147335 1.084662 2.159171 3.410175 3.874649 39 H 3.874843 3.410468 2.158384 1.084778 2.148391 40 H 3.397309 3.874183 3.395171 2.143039 1.084191 41 H 8.253293 9.046862 8.671143 7.397515 6.413858 42 H 11.926517 12.923490 12.751657 11.541529 10.421490 43 H 11.064683 12.224891 12.327786 11.278515 10.014880 44 H 7.098111 8.256962 8.570619 7.793861 6.557321 45 H 5.426011 6.527685 6.827923 6.109288 4.918554 46 H 6.442096 7.429287 7.308238 6.150790 4.920442 47 H 6.779016 7.935142 8.090054 7.124721 5.812752 48 H 7.832579 8.935470 8.935624 7.822572 6.540391 26 27 28 29 30 26 C 0.000000 27 C 1.395911 0.000000 28 C 2.410304 1.386701 0.000000 29 C 2.829280 2.430473 1.386428 0.000000 30 C 2.445868 2.787276 2.383030 1.391386 0.000000 31 C 1.396728 2.380961 2.724299 2.396730 1.385629 32 H 5.638284 5.629420 6.454808 7.218822 7.226491 33 H 3.163240 3.683947 4.097669 4.094858 3.621591 34 H 3.196218 3.611383 4.996520 5.879397 5.636228 35 H 2.765113 4.043005 5.001112 5.058358 4.105299 36 H 7.302317 8.314190 9.602143 10.032832 9.218693 37 H 8.341812 9.146923 10.517392 11.167290 10.526693 38 H 10.058679 10.634547 12.020288 12.854104 12.391850 39 H 8.150247 8.182477 9.464976 10.601088 10.584236 40 H 5.897460 6.123886 7.462340 8.473560 8.317768 41 H 2.147496 1.082750 2.148322 3.405875 3.869937 42 H 3.913246 3.406977 2.148860 1.084163 2.164793 43 H 3.413056 3.871190 3.380956 2.164689 1.084449 44 H 2.742015 3.991976 4.931937 4.989360 4.054723 45 H 3.462761 4.491334 5.717432 6.141308 5.436166 46 H 3.324126 3.653948 4.733631 5.438515 5.221744 47 H 4.007963 4.727078 5.638553 5.958999 5.404780 48 H 2.666615 3.192121 3.927455 4.234302 3.845797 31 32 33 34 35 31 C 0.000000 32 H 6.485878 0.000000 33 H 3.118423 4.162490 0.000000 34 H 4.435592 5.020108 4.971536 0.000000 35 H 2.833864 7.123858 4.783823 3.479599 0.000000 36 H 7.858933 8.741194 8.550646 5.223978 5.207010 37 H 9.149369 8.377537 9.278951 5.637167 6.817713 38 H 11.045745 9.127352 10.908441 7.027147 8.943018 39 H 9.445595 7.402160 9.505392 5.022506 8.084621 40 H 7.129631 6.475842 7.585938 2.757312 5.630153 41 H 3.369531 5.288570 4.240781 3.171404 4.523045 42 H 3.390734 8.002089 4.862020 6.933425 6.065335 43 H 2.136356 8.015602 4.126202 6.557514 4.577490 44 H 2.809100 5.155181 2.682101 3.643057 2.561365 45 H 4.107631 4.597734 3.789301 2.556656 3.021121 46 H 4.247831 7.419806 6.259208 2.651605 3.062893 47 H 4.427762 8.597275 6.840039 3.881778 2.513499 48 H 3.064318 7.889435 5.745003 3.746692 2.475770 36 37 38 39 40 36 H 0.000000 37 H 2.312862 0.000000 38 H 4.712841 2.457188 0.000000 39 H 6.302141 4.959648 4.305822 0.000000 40 H 4.763133 4.300683 4.958828 2.472909 0.000000 41 H 8.210927 8.808443 10.092388 7.334068 5.433689 42 H 11.095617 12.250399 13.925613 11.576167 9.491735 43 H 9.731318 11.175120 13.144404 11.548648 9.238894 44 H 6.034506 7.109552 9.064480 8.308911 6.115114 45 H 4.830501 5.527237 7.346040 6.681077 4.607086 46 H 5.808964 6.878074 8.454569 6.377234 4.041254 47 H 5.372683 6.965341 8.864406 7.543127 5.155863 48 H 6.703277 8.112589 9.924791 8.087705 5.702736 41 42 43 44 45 41 H 0.000000 42 H 4.291290 0.000000 43 H 4.953930 2.522942 0.000000 44 H 4.477062 5.989585 4.533650 0.000000 45 H 4.567108 7.200579 6.087150 1.772235 0.000000 46 H 3.494828 6.393027 6.056471 4.767275 4.408127 47 H 4.896582 6.872471 5.984039 4.909722 4.823198 48 H 3.556776 5.130747 4.542091 4.415796 4.737552 46 47 48 46 H 0.000000 47 H 1.775401 0.000000 48 H 1.774650 1.771091 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2295882 0.0722157 0.0655256 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -89.02001 -24.77336 -24.76023 -19.19423 -14.46400 Alpha occ. eigenvalues -- -14.39782 -14.39472 -14.37885 -14.36398 -10.30931 Alpha occ. eigenvalues -- -10.30460 -10.30249 -10.30162 -10.27726 -10.27334 Alpha occ. eigenvalues -- -10.26685 -10.26416 -10.26312 -10.26228 -10.25623 Alpha occ. eigenvalues -- -10.25446 -10.24883 -10.24671 -10.24488 -10.24420 Alpha occ. eigenvalues -- -10.23819 -10.23660 -10.23527 -10.23423 -10.23049 Alpha occ. eigenvalues -- -10.21005 -8.03649 -5.98295 -5.97924 -5.97658 Alpha occ. eigenvalues -- -1.25786 -1.24821 -1.10632 -1.06112 -1.01066 Alpha occ. eigenvalues -- -0.93402 -0.92752 -0.90237 -0.89988 -0.86550 Alpha occ. eigenvalues -- -0.84814 -0.83757 -0.82161 -0.79765 -0.78744 Alpha occ. eigenvalues -- -0.77624 -0.75995 -0.75227 -0.69259 -0.68017 Alpha occ. eigenvalues -- -0.66413 -0.65006 -0.64569 -0.64170 -0.62251 Alpha occ. eigenvalues -- -0.61099 -0.60853 -0.57956 -0.57717 -0.56009 Alpha occ. eigenvalues -- -0.55297 -0.55061 -0.53844 -0.53029 -0.51513 Alpha occ. eigenvalues -- -0.50409 -0.49513 -0.49301 -0.48569 -0.47804 Alpha occ. eigenvalues -- -0.47560 -0.47359 -0.46206 -0.45747 -0.45451 Alpha occ. eigenvalues -- -0.44979 -0.44737 -0.44368 -0.43811 -0.43681 Alpha occ. eigenvalues -- -0.42798 -0.42156 -0.41744 -0.41153 -0.39660 Alpha occ. eigenvalues -- -0.39551 -0.39150 -0.39010 -0.38197 -0.37876 Alpha occ. eigenvalues -- -0.37445 -0.36975 -0.36579 -0.35823 -0.35308 Alpha occ. eigenvalues -- -0.34711 -0.34219 -0.31629 -0.31176 -0.30121 Alpha occ. eigenvalues -- -0.29910 -0.29673 -0.29063 -0.28450 -0.27741 Alpha occ. eigenvalues -- -0.26923 -0.25403 -0.24496 Alpha virt. eigenvalues -- -0.06910 -0.03852 -0.02433 -0.01934 -0.00373 Alpha virt. eigenvalues -- 0.00796 0.01040 0.02983 0.03126 0.05483 Alpha virt. eigenvalues -- 0.07955 0.08730 0.09972 0.10217 0.10705 Alpha virt. eigenvalues -- 0.11889 0.12617 0.13312 0.13512 0.14202 Alpha virt. eigenvalues -- 0.15090 0.15120 0.15654 0.16035 0.16911 Alpha virt. eigenvalues -- 0.17102 0.17287 0.17661 0.18069 0.18186 Alpha virt. eigenvalues -- 0.18575 0.19438 0.19713 0.20451 0.21282 Alpha virt. eigenvalues -- 0.22277 0.22828 0.23202 0.23698 0.24591 Alpha virt. eigenvalues -- 0.25150 0.25875 0.26347 0.26972 0.27832 Alpha virt. eigenvalues -- 0.28543 0.29858 0.30182 0.31061 0.31688 Alpha virt. eigenvalues -- 0.32585 0.33137 0.33889 0.34764 0.36345 Alpha virt. eigenvalues -- 0.37031 0.38634 0.39118 0.39919 0.40470 Alpha virt. eigenvalues -- 0.43328 0.43370 0.44634 0.46778 0.47742 Alpha virt. eigenvalues -- 0.48776 0.49362 0.50132 0.50681 0.51343 Alpha virt. eigenvalues -- 0.51789 0.52832 0.53176 0.53337 0.53959 Alpha virt. eigenvalues -- 0.54037 0.54963 0.55135 0.55765 0.56239 Alpha virt. eigenvalues -- 0.56631 0.57257 0.57604 0.58142 0.58570 Alpha virt. eigenvalues -- 0.58666 0.58950 0.59275 0.59841 0.60021 Alpha virt. eigenvalues -- 0.60075 0.60911 0.61173 0.61943 0.62401 Alpha virt. eigenvalues -- 0.63553 0.63724 0.65037 0.65457 0.65805 Alpha virt. eigenvalues -- 0.65940 0.66232 0.66833 0.67764 0.68541 Alpha virt. eigenvalues -- 0.70029 0.70341 0.70871 0.71624 0.72585 Alpha virt. eigenvalues -- 0.72775 0.73824 0.74287 0.75148 0.76683 Alpha virt. eigenvalues -- 0.76917 0.77641 0.78310 0.78534 0.78814 Alpha virt. eigenvalues -- 0.79521 0.79703 0.79914 0.80524 0.81536 Alpha virt. eigenvalues -- 0.82011 0.82328 0.82566 0.82951 0.84064 Alpha virt. eigenvalues -- 0.84219 0.84373 0.85162 0.85555 0.86363 Alpha virt. eigenvalues -- 0.86846 0.87225 0.87849 0.88312 0.88516 Alpha virt. eigenvalues -- 0.89114 0.89432 0.90202 0.90776 0.91827 Alpha virt. eigenvalues -- 0.92469 0.92667 0.93763 0.94391 0.94626 Alpha virt. eigenvalues -- 0.95560 0.96414 0.96636 0.97938 0.98652 Alpha virt. eigenvalues -- 1.00305 1.00663 1.01770 1.02065 1.02381 Alpha virt. eigenvalues -- 1.03319 1.04973 1.06864 1.09104 1.10277 Alpha virt. eigenvalues -- 1.10599 1.10691 1.11516 1.11989 1.12989 Alpha virt. eigenvalues -- 1.13850 1.14937 1.16657 1.17159 1.17896 Alpha virt. eigenvalues -- 1.18910 1.19977 1.20556 1.20898 1.21827 Alpha virt. eigenvalues -- 1.22632 1.23579 1.24921 1.26632 1.27351 Alpha virt. eigenvalues -- 1.28339 1.28646 1.29175 1.30814 1.31058 Alpha virt. eigenvalues -- 1.32820 1.33392 1.34614 1.35096 1.35599 Alpha virt. eigenvalues -- 1.36367 1.36785 1.37208 1.37517 1.37665 Alpha virt. eigenvalues -- 1.38294 1.39192 1.40242 1.40832 1.42056 Alpha virt. eigenvalues -- 1.43111 1.43270 1.44064 1.45453 1.46969 Alpha virt. eigenvalues -- 1.47170 1.48385 1.49098 1.50297 1.50622 Alpha virt. eigenvalues -- 1.51090 1.52019 1.52223 1.53946 1.54197 Alpha virt. eigenvalues -- 1.55250 1.56801 1.59428 1.60536 1.62936 Alpha virt. eigenvalues -- 1.63515 1.66260 1.66368 1.68367 1.69391 Alpha virt. eigenvalues -- 1.70484 1.73457 1.74794 1.75106 1.75872 Alpha virt. eigenvalues -- 1.76741 1.77129 1.77672 1.79007 1.79688 Alpha virt. eigenvalues -- 1.80129 1.80623 1.81701 1.81831 1.83033 Alpha virt. eigenvalues -- 1.83043 1.84121 1.85136 1.85903 1.86780 Alpha virt. eigenvalues -- 1.87124 1.88253 1.88707 1.89629 1.90473 Alpha virt. eigenvalues -- 1.91471 1.92153 1.92612 1.93240 1.93492 Alpha virt. eigenvalues -- 1.93964 1.94106 1.94740 1.95340 1.96210 Alpha virt. eigenvalues -- 1.96408 1.96920 1.97258 1.97914 1.98579 Alpha virt. eigenvalues -- 2.00323 2.00765 2.02479 2.03062 2.04779 Alpha virt. eigenvalues -- 2.05087 2.06223 2.06501 2.07198 2.07976 Alpha virt. eigenvalues -- 2.09417 2.09776 2.10545 2.11234 2.11428 Alpha virt. eigenvalues -- 2.11914 2.13504 2.14598 2.15208 2.16205 Alpha virt. eigenvalues -- 2.16775 2.18359 2.20766 2.22469 2.22701 Alpha virt. eigenvalues -- 2.23350 2.24201 2.24855 2.26369 2.26574 Alpha virt. eigenvalues -- 2.27546 2.28322 2.28823 2.29267 2.30058 Alpha virt. eigenvalues -- 2.30408 2.31746 2.32304 2.32659 2.33499 Alpha virt. eigenvalues -- 2.34890 2.35327 2.35957 2.36517 2.37257 Alpha virt. eigenvalues -- 2.39052 2.39725 2.40182 2.40333 2.41206 Alpha virt. eigenvalues -- 2.41449 2.43535 2.44440 2.44988 2.45710 Alpha virt. eigenvalues -- 2.47617 2.48715 2.49107 2.49958 2.50180 Alpha virt. eigenvalues -- 2.51073 2.51605 2.52260 2.53465 2.54172 Alpha virt. eigenvalues -- 2.55759 2.56752 2.57538 2.57975 2.58697 Alpha virt. eigenvalues -- 2.59269 2.60025 2.61591 2.62341 2.63025 Alpha virt. eigenvalues -- 2.63596 2.64397 2.65097 2.65670 2.65926 Alpha virt. eigenvalues -- 2.66732 2.68531 2.68764 2.70094 2.70995 Alpha virt. eigenvalues -- 2.71909 2.73129 2.74626 2.75478 2.75787 Alpha virt. eigenvalues -- 2.77878 2.78211 2.80036 2.81642 2.82382 Alpha virt. eigenvalues -- 2.83271 2.83525 2.84665 2.86896 2.88376 Alpha virt. eigenvalues -- 2.89926 2.91166 2.91749 2.93645 2.94528 Alpha virt. eigenvalues -- 2.96185 2.97278 3.02468 3.04087 3.05402 Alpha virt. eigenvalues -- 3.06104 3.06901 3.08198 3.08999 3.13125 Alpha virt. eigenvalues -- 3.14787 3.17726 3.18377 3.19604 3.21798 Alpha virt. eigenvalues -- 3.23581 3.25713 3.26893 3.29976 3.33782 Alpha virt. eigenvalues -- 3.36521 3.36948 3.38954 3.40101 3.46325 Alpha virt. eigenvalues -- 3.47679 3.48461 3.49104 3.50270 3.51901 Alpha virt. eigenvalues -- 3.52999 3.57908 3.59654 3.77918 3.79615 Alpha virt. eigenvalues -- 3.84075 3.96432 4.03932 4.06461 4.06971 Alpha virt. eigenvalues -- 4.10298 4.11858 4.13599 4.15779 4.16092 Alpha virt. eigenvalues -- 4.19155 4.23254 4.25561 4.27422 4.31618 Alpha virt. eigenvalues -- 4.34346 4.39059 4.41058 4.43215 4.44707 Alpha virt. eigenvalues -- 4.46031 4.47962 4.53478 4.64333 4.65134 Alpha virt. eigenvalues -- 4.69038 4.76335 4.87031 4.91560 5.31300 Alpha virt. eigenvalues -- 5.77966 Condensed to atoms (all 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0.000000 0.000000 18 C -0.009637 -0.000161 -0.000151 -0.010887 -0.000000 -0.000000 19 C -0.000197 -0.005341 -0.005446 -0.000183 -0.000000 0.000000 20 C -0.035522 0.002699 0.002716 -0.037099 -0.000000 -0.000000 21 C 0.374423 -0.027872 0.000459 0.004427 -0.000000 -0.000000 22 C -0.031100 0.379839 0.003845 0.000475 -0.000000 -0.000000 23 C 0.003375 -0.038890 -0.039377 0.003443 -0.000000 -0.000000 24 C 0.000500 0.003807 0.380639 -0.033334 0.000000 0.000000 25 C 0.004410 0.000502 -0.028143 0.377945 -0.000000 -0.000000 26 C -0.000000 0.000000 0.000000 -0.000001 -0.030276 -0.000042 27 C 0.000000 -0.000000 0.000000 0.000000 0.369473 0.005331 28 C 0.000000 -0.000000 0.000000 0.000000 -0.034229 -0.032032 29 C -0.000000 0.000000 0.000000 -0.000000 0.005388 0.373226 30 C 0.000000 -0.000000 -0.000000 0.000000 -0.000214 -0.029981 31 C 0.000000 -0.000000 0.000000 -0.000000 0.004528 0.003403 32 H -0.000000 0.000000 0.000000 0.000000 0.000000 -0.000000 33 H 0.000000 -0.000000 -0.000000 0.000000 0.000001 -0.000000 34 H -0.000000 0.000000 -0.000001 0.001341 -0.000235 -0.000000 35 H 0.000000 -0.000000 -0.000000 0.000000 -0.000024 0.000000 36 H 0.002032 -0.000001 0.000000 -0.000005 0.000000 -0.000000 37 H 0.531746 -0.004239 0.000015 -0.000132 0.000000 -0.000000 38 H -0.004239 0.515697 -0.000128 0.000014 -0.000000 0.000000 39 H 0.000015 -0.000128 0.515527 -0.004122 0.000000 -0.000000 40 H -0.000132 0.000014 -0.004122 0.520046 0.000000 0.000000 41 H 0.000000 -0.000000 0.000000 0.000000 0.505201 -0.000120 42 H -0.000000 0.000000 -0.000000 0.000000 -0.000120 0.515713 43 H 0.000000 -0.000000 -0.000000 -0.000000 0.000010 -0.004918 44 H -0.000000 0.000000 0.000000 -0.000000 -0.000025 0.000000 45 H -0.000000 0.000000 0.000000 -0.000001 -0.000017 0.000000 46 H 0.000000 -0.000000 -0.000000 0.000065 0.000057 -0.000000 47 H 0.000000 -0.000000 0.000000 0.000000 0.000003 -0.000000 48 H 0.000000 0.000000 0.000000 -0.000000 -0.000011 0.000000 43 44 45 46 47 48 1 S 0.000000 0.000138 -0.000978 0.000099 0.002628 -0.000237 2 F 0.000033 0.014098 0.000130 -0.000005 -0.000002 0.000053 3 F -0.000018 -0.000000 -0.000000 0.000000 0.000000 -0.000000 4 O 0.000000 0.003321 -0.002090 0.011292 0.000149 0.000027 5 N 0.000000 -0.033001 -0.033265 -0.000001 0.000001 -0.000000 6 N 0.000000 0.002917 0.004865 -0.000000 -0.000000 -0.000000 7 N 0.000000 0.000124 -0.000202 0.000000 0.000000 -0.000000 8 N 0.000000 0.000172 0.002124 0.004409 -0.000293 0.000108 9 N 0.000000 0.000000 -0.000000 -0.000000 0.000000 -0.000000 10 C -0.000000 -0.000217 0.000003 -0.000000 -0.000000 -0.000000 11 C -0.000003 -0.001019 0.003981 -0.000000 -0.000000 0.000000 12 C 0.000005 0.367845 0.378175 0.000422 -0.000068 0.000051 13 C -0.000124 -0.030996 -0.034276 -0.006718 0.004630 -0.008525 14 C -0.000001 0.000990 -0.009560 -0.034142 -0.030783 -0.029976 15 C 0.000001 -0.000128 0.000037 0.386003 0.384978 0.383313 16 C -0.000000 0.000388 0.005677 -0.009047 -0.003609 0.005760 17 C 0.000000 0.000001 -0.000128 -0.000004 -0.000102 0.000001 18 C -0.000000 -0.000012 0.000642 0.000035 -0.000029 0.000000 19 C 0.000000 -0.000000 0.000000 -0.000000 0.000000 -0.000000 20 C -0.000000 -0.000000 -0.000030 -0.000005 0.000000 -0.000000 21 C -0.000000 -0.000000 -0.000001 0.000000 -0.000000 0.000000 22 C 0.000000 0.000000 0.000000 -0.000000 0.000000 0.000000 23 C -0.000000 -0.000000 0.000000 0.000000 -0.000000 -0.000000 24 C 0.000000 0.000000 -0.000000 0.000000 -0.000000 0.000000 25 C 0.000000 0.000000 -0.000001 -0.000008 0.000000 0.000000 26 C 0.005306 -0.008462 0.005480 -0.001953 0.000060 0.007828 27 C 0.000214 -0.000138 -0.000088 0.000499 0.000015 0.000095 28 C 0.002813 0.000007 0.000001 -0.000001 0.000001 -0.000091 29 C -0.027592 -0.000013 -0.000000 -0.000001 -0.000000 -0.000013 30 C 0.368155 0.000195 0.000000 0.000004 -0.000000 -0.000040 31 C -0.030084 -0.000006 0.000124 0.000057 0.000072 0.001230 32 H -0.000000 0.000005 -0.000017 -0.000000 -0.000000 -0.000000 33 H 0.000015 0.000842 -0.000098 -0.000000 0.000000 0.000000 34 H -0.000000 0.000053 0.002363 0.000099 -0.000049 -0.000034 35 H 0.000003 0.000813 0.000173 0.004773 -0.003259 -0.003374 36 H -0.000000 0.000000 -0.000002 -0.000000 0.000000 -0.000000 37 H 0.000000 -0.000000 -0.000000 0.000000 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 -0.000001 0.000065 0.000000 -0.000000 41 H 0.000010 -0.000025 -0.000017 0.000057 0.000003 -0.000011 42 H -0.004918 0.000000 0.000000 -0.000000 -0.000000 0.000000 43 H 0.513748 0.000002 -0.000000 0.000000 -0.000000 -0.000001 44 H 0.000002 0.523719 -0.020407 -0.000013 -0.000001 -0.000006 45 H -0.000000 -0.020407 0.515332 -0.000009 -0.000003 -0.000003 46 H 0.000000 -0.000013 -0.000009 0.541041 -0.026589 -0.024988 47 H -0.000000 -0.000001 -0.000003 -0.026589 0.547985 -0.025848 48 H -0.000001 -0.000006 -0.000003 -0.024988 -0.025848 0.541495 Mulliken charges: 1 1 S 0.340934 2 F -0.300350 3 F -0.302363 4 O -0.592080 5 N -0.285477 6 N -0.288983 7 N -0.517368 8 N -0.532712 9 N -0.531284 10 C 0.184206 11 C 0.271853 12 C -0.111171 13 C 0.239310 14 C -0.174207 15 C -0.377235 16 C 0.062732 17 C -0.397052 18 C 0.271148 19 C 0.281168 20 C 0.062334 21 C -0.154867 22 C -0.114875 23 C 0.041163 24 C -0.110885 25 C -0.144009 26 C -0.043792 27 C -0.185730 28 C 0.356713 29 C -0.186099 30 C -0.182796 31 C 0.329923 32 H 0.161099 33 H 0.184495 34 H 0.355121 35 H 0.169609 36 H 0.206368 37 H 0.159768 38 H 0.173544 39 H 0.173651 40 H 0.168308 41 H 0.178221 42 H 0.170421 43 H 0.172435 44 H 0.178814 45 H 0.182067 46 H 0.154632 47 H 0.150114 48 H 0.153185 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 0.340934 2 F -0.300350 3 F -0.302363 4 O -0.236959 5 N -0.285477 6 N -0.288983 7 N -0.517368 8 N -0.532712 9 N -0.531284 10 C 0.345305 11 C 0.456348 12 C 0.249711 13 C 0.239310 14 C -0.004598 15 C 0.080695 16 C 0.062732 17 C -0.190684 18 C 0.271148 19 C 0.281168 20 C 0.062334 21 C 0.004901 22 C 0.058669 23 C 0.041163 24 C 0.062766 25 C 0.024299 26 C -0.043792 27 C -0.007509 28 C 0.356713 29 C -0.015678 30 C -0.010361 31 C 0.329923 Electronic spatial extent (au): = 99943.8536 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -10.9220 Y= 0.6043 Z= -2.9764 Tot= 11.3364 Quadrupole moment (field-independent basis, Debye-Ang): XX= -197.7850 YY= -194.6488 ZZ= -226.7380 XY= -89.5788 XZ= -83.0059 YZ= -6.7358 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 8.6056 YY= 11.7418 ZZ= -20.3474 XY= -89.5788 XZ= -83.0059 YZ= -6.7358 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -287.6879 YYY= -5057.9023 ZZZ= -3804.7815 XYY= -935.3702 XXY= -1650.0574 XXZ= -1189.5010 XZZ= -927.9821 YZZ= -1526.4545 YYZ= -1197.1370 XYZ= -520.1950 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -4020.1545 YYYY= -92742.9336 ZZZZ= -57423.6878 XXXY= -2105.1126 XXXZ= -2707.6539 YYYX= -11016.7157 YYYZ= -26992.6755 ZZZX= -11604.9421 ZZZY= -23424.3061 XXYY= -15858.8304 XXZZ= -10642.6872 YYZZ= -21393.9856 XXYZ= -8300.1040 YYXZ= -4664.1166 ZZXY= -5017.4863 N-N= 3.119235144167D+03 E-N=-1.043841800476D+04 KE= 1.781236925934D+03 SCIENCE AND PEACE WILL TRIUMPH OVER IGNORANCE AND WAR -- PASTEUR Error termination request processed by link 9999. Error termination via Lnk1e in /opt/g16/l9999.exe at Sat Jan 6 13:43:06 2024. Job cpu time: 1 days 18 hours 35 minutes 2.8 seconds. Elapsed time: 0 days 10 hours 40 minutes 5.8 seconds. File lengths (MBytes): RWF= 392 Int= 0 D2E= 0 Chk= 29 Scr= 1